============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 9 1.040 17.098 -6.708 -24.105 -99.200 -91.000 TRP6 9 1.020 17.394 -4.664 -22.971 -99.200 -91.000 TYR 14 0.840 12.692 -11.297 -37.314 -99.200 -91.000 HIS 29 0.900 -21.455 -5.799 -36.826 -99.200 -91.000 TYR 30 0.840 -16.859 -1.883 -34.380 -99.200 -91.000 HIS 40 0.900 0.735 -1.419 -36.115 -99.200 -91.000 TYR 86 0.840 -4.208 1.112 -24.838 -99.200 -91.000 PHE 88 1.000 2.073 -8.024 -28.586 -99.200 -91.000 HIS 90 0.900 0.372 1.812 -24.185 -99.200 -91.000 TYR 96 0.840 10.583 -1.964 -31.229 -99.200 -91.000 TRP 127 1.040 -6.503 5.091 -35.768 -99.200 -91.000 TRP6 127 1.020 -8.233 3.498 -35.484 -99.200 -91.000 HIS 131 0.900 -10.249 5.435 -33.791 -99.200 -91.000 PHE 139 1.000 -19.809 -5.462 -26.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hiuD1 GLN 5 HA -0.05 0.00 0.27 -0.75 4.36 3.82 3hiuD1 GLN 5 HB2 -0.04 0.04 0.10 -0.04 2.15 2.21 3hiuD1 GLN 5 HB3 -0.05 0.00 0.07 -0.04 2.02 2.01 3hiuD1 GLN 5 HG2 -0.05 0.04 -0.01 -0.04 2.40 2.34 3hiuD1 GLN 5 HG3 -0.07 -0.06 -0.03 -0.04 2.39 2.18 3hiuD1 GLN 5 HE21 -0.04 0.03 0.03 -0.04 6.97 6.95 3hiuD1 GLN 5 HE22 -0.05 -0.03 0.02 -0.04 7.69 7.59 3hiuD1 SER 6 H -0.05 0.27 0.15 -0.55 8.46 8.28 3hiuD1 SER 6 HA -0.11 0.01 0.36 -0.75 4.49 3.99 3hiuD1 SER 6 HB2 -0.06 0.05 -0.06 -0.04 3.95 3.83 3hiuD1 SER 6 HB3 -0.06 0.05 0.16 -0.04 3.93 4.03 3hiuD1 ARG 7 H -0.05 0.17 -0.27 -0.55 8.46 7.75 3hiuD1 ARG 7 HA -0.05 0.13 0.67 -0.75 4.34 4.34 3hiuD1 ARG 7 HB2 -0.03 0.02 0.07 -0.04 1.90 1.92 3hiuD1 ARG 7 HB3 -0.04 0.00 0.04 -0.04 1.80 1.77 3hiuD1 ARG 7 HG2 -0.03 0.04 -0.17 -0.04 1.67 1.46 3hiuD1 ARG 7 HG3 -0.03 -0.04 0.08 -0.04 1.67 1.64 3hiuD1 ARG 7 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.14 3hiuD1 ARG 7 HD3 -0.02 0.14 0.05 -0.04 3.22 3.35 3hiuD1 GLU 8 H -0.07 0.20 -0.20 -0.55 8.60 7.98 3hiuD1 GLU 8 HA -0.06 0.10 0.44 -0.75 4.29 4.02 3hiuD1 GLU 8 HB2 -0.06 0.00 0.17 -0.04 2.09 2.16 3hiuD1 GLU 8 HB3 -0.08 0.02 0.11 -0.04 1.99 2.00 3hiuD1 GLU 8 HG2 -0.05 -0.02 -0.00 -0.04 2.34 2.22 3hiuD1 GLU 8 HG3 -0.04 0.02 0.05 -0.04 2.34 2.33 3hiuD1 ARG 9 H -0.15 0.48 0.02 -0.55 8.46 8.26 3hiuD1 ARG 9 HA -0.30 0.02 0.40 -0.75 4.34 3.71 3hiuD1 ARG 9 HB2 -0.30 0.01 0.06 -0.04 1.90 1.63 3hiuD1 ARG 9 HB3 -0.27 0.04 0.09 -0.04 1.80 1.63 3hiuD1 ARG 9 HG2 -0.59 0.01 -0.06 -0.04 1.67 0.99 3hiuD1 ARG 9 HG3 -0.75 0.04 -0.40 -0.04 1.67 0.52 3hiuD1 ARG 9 HD2 -1.97 0.01 -0.07 -0.04 3.22 1.15 3hiuD1 ARG 9 HD3 -1.33 -0.09 -0.03 -0.04 3.22 1.73 3hiuD1 LEU 10 H -0.19 0.41 -0.27 -0.55 8.37 7.77 3hiuD1 LEU 10 HA -0.13 -0.03 0.29 -0.75 4.35 3.73 3hiuD1 LEU 10 HB2 -0.08 0.12 0.02 -0.04 1.64 1.66 3hiuD1 LEU 10 HB3 -0.06 0.10 0.11 -0.04 1.64 1.75 3hiuD1 LEU 10 HG 0.01 -0.01 -0.29 -0.04 1.64 1.31 3hiuD1 LEU 10 HD13 0.07 -0.03 -0.11 -0.04 0.93 0.82 3hiuD1 LEU 10 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 3hiuD1 VAL 11 H -0.07 0.43 -0.44 -0.55 8.24 7.61 3hiuD1 VAL 11 HA 0.01 -0.01 0.35 -0.75 4.13 3.73 3hiuD1 VAL 11 HB -0.03 0.14 0.19 -0.04 2.12 2.37 3hiuD1 VAL 11 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 3hiuD1 VAL 11 HG23 -0.02 0.08 0.03 -0.04 0.95 1.00 3hiuD1 LYS 12 H -0.06 0.47 -0.11 -0.55 8.42 8.16 3hiuD1 LYS 12 HA 0.04 0.01 0.38 -0.75 4.32 4.00 3hiuD1 LYS 12 HB2 -0.07 0.13 0.19 -0.04 1.87 2.09 3hiuD1 LYS 12 HB3 0.03 -0.01 0.08 -0.04 1.79 1.86 3hiuD1 LYS 12 HG2 0.01 -0.00 0.03 -0.04 1.46 1.47 3hiuD1 LYS 12 HG3 0.03 -0.02 0.01 -0.04 1.46 1.44 3hiuD1 LYS 12 HD2 0.14 -0.01 -0.10 -0.04 1.69 1.68 3hiuD1 LYS 12 HD3 0.08 -0.04 0.08 -0.04 1.68 1.76 3hiuD1 LYS 12 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 3hiuD1 LYS 12 HE3 0.06 -0.00 -0.02 -0.04 2.99 2.98 3hiuD1 TRP 13 H 0.07 0.49 -0.04 -0.55 7.97 7.94 3hiuD1 TRP 13 HA -0.03 -0.01 0.38 -0.75 4.62 4.20 3hiuD1 TRP 13 HB2 -0.02 0.10 0.08 -0.04 3.23 3.34 3hiuD1 TRP 13 HB3 -0.05 -0.02 -0.01 -0.04 3.23 3.10 3hiuD1 TRP 13 HD1 -0.03 -0.06 -0.08 -0.04 7.22 7.01 3hiuD1 TRP 13 HE1 -0.02 -0.01 -0.02 -0.04 10.20 10.10 3hiuD1 TRP 13 HE3 -0.02 -0.01 -0.24 -0.04 7.59 7.28 3hiuD1 TRP 13 HZ2 -0.02 -0.01 -0.02 -0.04 7.44 7.35 3hiuD1 TRP 13 HZ3 -0.01 0.18 -0.11 -0.04 7.13 7.15 3hiuD1 TRP 13 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 3hiuD1 LEU 14 H 0.16 0.52 -0.28 -0.55 8.37 8.23 3hiuD1 LEU 14 HA 0.11 -0.03 0.53 -0.75 4.35 4.21 3hiuD1 LEU 14 HB2 0.06 0.22 0.21 -0.04 1.64 2.10 3hiuD1 LEU 14 HB3 0.07 -0.03 0.03 -0.04 1.64 1.67 3hiuD1 LEU 14 HG 0.10 0.15 0.06 -0.04 1.64 1.91 3hiuD1 LEU 14 HD13 0.04 -0.05 -0.16 -0.04 0.93 0.73 3hiuD1 LEU 14 HD23 0.11 -0.03 0.04 -0.04 0.89 0.97 3hiuD1 GLN 15 H 0.08 0.65 -0.00 -0.55 8.47 8.65 3hiuD1 GLN 15 HA 0.09 0.00 0.49 -0.75 4.36 4.19 3hiuD1 GLN 15 HB2 0.07 0.13 0.21 -0.04 2.15 2.52 3hiuD1 GLN 15 HB3 0.06 -0.11 0.02 -0.04 2.02 1.94 3hiuD1 GLN 15 HG2 0.01 0.10 0.05 -0.04 2.40 2.52 3hiuD1 GLN 15 HG3 0.03 0.47 0.13 -0.04 2.39 2.98 3hiuD1 GLN 15 HE21 -0.00 -0.08 -0.02 -0.04 6.97 6.82 3hiuD1 GLN 15 HE22 -0.01 0.06 0.01 -0.04 7.69 7.71 3hiuD1 ASP 16 H 0.11 0.55 -0.06 -0.55 8.40 8.46 3hiuD1 ASP 16 HA 0.04 -0.02 0.45 -0.75 4.63 4.34 3hiuD1 ASP 16 HB2 -0.03 0.15 0.13 -0.04 2.71 2.92 3hiuD1 ASP 16 HB3 -0.05 -0.05 0.04 -0.04 2.70 2.59 3hiuD1 ALA 17 H 0.02 0.61 -0.16 -0.55 8.40 8.33 3hiuD1 ALA 17 HA -0.15 -0.02 0.40 -0.75 4.34 3.81 3hiuD1 ALA 17 HB3 -0.05 0.02 0.16 -0.04 1.41 1.50 3hiuD1 TYR 18 H 0.19 0.71 0.03 -0.55 8.29 8.66 3hiuD1 TYR 18 HA 0.04 -0.05 0.35 -0.75 4.56 4.15 3hiuD1 TYR 18 HB2 0.04 0.00 0.07 -0.04 3.06 3.13 3hiuD1 TYR 18 HB3 0.03 0.07 0.10 -0.04 2.98 3.13 3hiuD1 TYR 18 HD2 0.03 -0.03 -0.07 -0.04 7.15 7.04 3hiuD1 TYR 18 HE2 0.01 0.14 0.01 -0.04 6.85 6.96 3hiuD1 ALA 19 H 0.11 0.41 -0.52 -0.55 8.40 7.86 3hiuD1 ALA 19 HA 0.02 -0.05 0.31 -0.75 4.34 3.86 3hiuD1 ALA 19 HB3 0.05 0.05 0.13 -0.04 1.41 1.59 3hiuD1 GLU 21 HA 0.03 -0.10 0.38 -0.75 4.29 3.85 3hiuD1 GLU 21 HB2 -0.18 0.14 0.05 -0.04 2.09 2.05 3hiuD1 GLU 21 HB3 -0.10 -0.01 0.00 -0.04 1.99 1.84 3hiuD1 GLU 21 HG2 0.10 0.23 -0.01 -0.04 2.34 2.61 3hiuD1 GLU 21 HG3 0.08 -0.12 -0.14 -0.04 2.34 2.12 3hiuD1 LYS 22 H -0.16 0.60 -0.63 -0.55 8.42 7.69 3hiuD1 LYS 22 HA -0.13 0.01 0.52 -0.75 4.32 3.97 3hiuD1 LYS 22 HB2 -0.11 0.11 0.13 -0.04 1.87 1.96 3hiuD1 LYS 22 HB3 -0.10 -0.14 0.11 -0.04 1.79 1.62 3hiuD1 LYS 22 HG2 -0.53 0.23 0.07 -0.04 1.46 1.19 3hiuD1 LYS 22 HG3 -0.32 -0.05 0.02 -0.04 1.46 1.07 3hiuD1 LYS 22 HD2 -0.12 -0.08 0.03 -0.04 1.69 1.47 3hiuD1 LYS 22 HD3 -0.22 0.00 -0.02 -0.04 1.68 1.40 3hiuD1 LYS 22 HE2 -0.43 0.02 -0.02 -0.04 2.99 2.51 3hiuD1 LYS 22 HE3 -0.21 0.01 -0.01 -0.04 2.99 2.74 3hiuD1 GLU 23 H -0.01 0.50 0.15 -0.55 8.60 8.70 3hiuD1 GLU 23 HA -0.05 -0.00 0.58 -0.75 4.29 4.06 3hiuD1 GLU 23 HB2 0.05 0.04 0.06 -0.04 2.09 2.19 3hiuD1 GLU 23 HB3 0.17 0.05 -0.06 -0.04 1.99 2.10 3hiuD1 GLU 23 HG2 -0.20 0.01 -0.27 -0.04 2.34 1.84 3hiuD1 GLU 23 HG3 -0.02 -0.06 -0.03 -0.04 2.34 2.18 3hiuD1 ALA 24 H 0.01 0.20 -0.22 -0.55 8.40 7.85 3hiuD1 ALA 24 HA -0.37 0.05 0.30 -0.75 4.34 3.56 3hiuD1 ALA 24 HB3 0.11 0.03 0.03 -0.04 1.41 1.54 3hiuD1 GLU 25 H -0.09 0.30 -0.28 -0.55 8.60 7.99 3hiuD1 GLU 25 HA -0.10 0.06 0.45 -0.75 4.29 3.94 3hiuD1 GLU 25 HB2 -0.10 0.08 0.05 -0.04 2.09 2.09 3hiuD1 GLU 25 HB3 -0.08 0.01 0.12 -0.04 1.99 1.99 3hiuD1 GLU 25 HG2 -0.07 -0.01 -0.43 -0.04 2.34 1.79 3hiuD1 GLU 25 HG3 -0.08 -0.03 -0.04 -0.04 2.34 2.16 3hiuD1 THR 26 H -0.08 0.30 -0.15 -0.55 8.28 7.80 3hiuD1 THR 26 HA -0.06 0.00 0.25 -0.75 4.39 3.82 3hiuD1 THR 26 HB -0.07 0.00 0.15 -0.04 4.32 4.37 3hiuD1 THR 26 HG23 -0.04 -0.04 0.08 -0.04 1.22 1.18 3hiuD1 ALA 29 HA -0.04 -0.11 0.26 -0.75 4.34 3.69 3hiuD1 ALA 29 HB3 -0.05 -0.03 -0.38 -0.04 1.41 0.92 3hiuD1 ALA 30 H -0.05 0.59 0.79 -0.55 8.40 9.19 3hiuD1 ALA 30 HA -0.03 -0.02 0.35 -0.75 4.34 3.88 3hiuD1 ALA 30 HB3 -0.03 0.00 0.13 -0.04 1.41 1.47 3hiuD1 ALA 32 HA -0.01 -0.14 0.39 -0.75 4.34 3.82 3hiuD1 ALA 32 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 3hiuD1 SER 33 H -0.02 0.65 -0.97 -0.55 8.46 7.56 3hiuD1 SER 33 HA -0.02 -0.02 0.41 -0.75 4.49 4.11 3hiuD1 SER 33 HB2 -0.02 -0.13 0.12 -0.04 3.95 3.88 3hiuD1 SER 33 HB3 -0.02 0.13 0.09 -0.04 3.93 4.09 3hiuD1 ARG 34 H -0.01 0.15 -0.27 -0.55 8.46 7.77 3hiuD1 ARG 34 HA -0.02 0.18 0.78 -0.75 4.34 4.53 3hiuD1 ARG 34 HB2 -0.00 0.01 -0.10 -0.04 1.90 1.76 3hiuD1 ARG 34 HB3 -0.01 -0.11 0.04 -0.04 1.80 1.69 3hiuD1 ARG 34 HG2 -0.01 0.01 -0.30 -0.04 1.67 1.33 3hiuD1 ARG 34 HG3 -0.01 0.31 -0.01 -0.04 1.67 1.91 3hiuD1 ARG 34 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.12 3hiuD1 ARG 34 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 3hiuD1 ILE 35 H -0.00 0.35 -0.16 -0.55 8.25 7.88 3hiuD1 ILE 35 HA 0.03 -0.07 0.34 -0.75 4.18 3.73 3hiuD1 ILE 35 HB 0.02 0.15 0.14 -0.04 1.89 2.17 3hiuD1 ILE 35 HG12 0.02 0.11 -0.02 -0.04 1.49 1.55 3hiuD1 ILE 35 HG13 0.06 -0.02 -0.09 -0.04 1.21 1.12 3hiuD1 ILE 35 HG23 0.13 -0.00 -0.23 -0.04 0.93 0.79 3hiuD1 ILE 35 HD13 0.07 -0.02 -0.19 -0.04 0.88 0.71 3hiuD1 GLU 36 H -0.08 0.06 0.19 -0.55 8.60 8.22 3hiuD1 GLU 36 HA -0.16 0.19 0.51 -0.75 4.29 4.07 3hiuD1 GLU 36 HB2 -0.91 -0.18 0.24 -0.04 2.09 1.20 3hiuD1 GLU 36 HB3 -0.53 0.03 0.08 -0.04 1.99 1.53 3hiuD1 GLU 36 HG2 -0.15 0.04 0.04 -0.04 2.34 2.23 3hiuD1 GLU 36 HG3 -0.11 0.19 0.20 -0.04 2.34 2.58 3hiuD1 HIS 37 H -0.41 0.10 0.09 -0.55 8.41 7.65 3hiuD1 HIS 37 HA -0.18 0.20 0.32 -0.75 4.63 4.21 3hiuD1 HIS 37 HB2 -0.76 0.00 0.09 -0.04 3.26 2.56 3hiuD1 HIS 37 HB3 -0.34 0.03 0.17 -0.04 3.20 3.02 3hiuD1 HIS 37 HD2 -0.04 0.02 0.05 -0.04 6.97 6.95 3hiuD1 HIS 37 HE1 -0.04 0.03 -0.01 -0.04 7.75 7.69 3hiuD1 TYR 38 H -0.01 0.23 -0.75 -0.55 8.29 7.21 3hiuD1 TYR 38 HA 0.09 0.22 0.93 -0.75 4.56 5.06 3hiuD1 TYR 38 HB2 0.06 0.02 0.02 -0.04 3.06 3.12 3hiuD1 TYR 38 HB3 0.10 -0.14 0.04 -0.04 2.98 2.93 3hiuD1 TYR 38 HD2 0.09 -0.04 -0.04 -0.04 7.15 7.13 3hiuD1 TYR 38 HE2 0.13 0.01 -0.03 -0.04 6.85 6.91 3hiuD1 PRO 39 HA 0.05 0.19 0.43 -0.51 4.44 4.60 3hiuD1 PRO 39 HB2 0.07 0.02 -0.02 -0.04 2.28 2.30 3hiuD1 PRO 39 HB3 0.04 0.10 0.07 -0.04 2.02 2.19 3hiuD1 PRO 39 HG2 0.06 0.06 0.04 -0.04 2.03 2.14 3hiuD1 PRO 39 HG3 0.04 0.14 -0.01 -0.04 2.03 2.16 3hiuD1 PRO 39 HD2 0.14 0.03 0.18 -0.04 3.68 4.00 3hiuD1 PRO 39 HD3 0.06 0.31 -0.20 -0.04 3.65 3.78 3hiuD1 GLU 40 H 0.17 0.17 -0.03 -0.55 8.60 8.36 3hiuD1 GLU 40 HA 0.08 0.16 0.59 -0.75 4.29 4.37 3hiuD1 GLU 40 HB2 0.19 0.01 0.11 -0.04 2.09 2.36 3hiuD1 GLU 40 HB3 0.34 0.06 -0.05 -0.04 1.99 2.30 3hiuD1 GLU 40 HG2 0.27 0.04 0.01 -0.04 2.34 2.62 3hiuD1 GLU 40 HG3 0.23 0.00 0.06 -0.04 2.34 2.59 3hiuD1 LEU 41 H 0.21 0.04 -0.20 -0.55 8.37 7.88 3hiuD1 LEU 41 HA -0.06 0.11 0.49 -0.75 4.35 4.14 3hiuD1 LEU 41 HB2 0.16 -0.01 0.03 -0.04 1.64 1.78 3hiuD1 LEU 41 HB3 0.16 0.05 0.00 -0.04 1.64 1.81 3hiuD1 LEU 41 HG 0.02 0.06 -0.19 -0.04 1.64 1.49 3hiuD1 LEU 41 HD13 0.09 0.00 0.01 -0.04 0.93 1.00 3hiuD1 LEU 41 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.75 3hiuD1 LYS 42 H 0.05 0.10 -0.52 -0.55 8.42 7.50 3hiuD1 LYS 42 HA -0.03 0.12 0.55 -0.75 4.32 4.20 3hiuD1 LYS 42 HB2 0.04 0.12 0.12 -0.04 1.87 2.11 3hiuD1 LYS 42 HB3 0.02 -0.01 0.14 -0.04 1.79 1.89 3hiuD1 LYS 42 HG2 -0.02 -0.10 -0.01 -0.04 1.46 1.29 3hiuD1 LYS 42 HG3 -0.01 0.08 0.17 -0.04 1.46 1.66 3hiuD1 LYS 42 HD2 0.00 0.15 0.04 -0.04 1.69 1.84 3hiuD1 LYS 42 HD3 0.00 -0.09 -0.01 -0.04 1.68 1.54 3hiuD1 LYS 42 HE2 -0.01 -0.11 -0.03 -0.04 2.99 2.79 3hiuD1 LYS 42 HE3 -0.01 0.28 0.01 -0.04 2.99 3.22 3hiuD1 ARG 43 H -0.03 0.43 -0.11 -0.55 8.46 8.20 3hiuD1 ARG 43 HA -0.06 0.07 0.58 -0.75 4.34 4.17 3hiuD1 ARG 43 HB2 -0.02 0.00 0.13 -0.04 1.90 1.97 3hiuD1 ARG 43 HB3 -0.03 0.03 0.25 -0.04 1.80 2.01 3hiuD1 ARG 43 HG2 -0.10 0.03 -0.40 -0.04 1.67 1.16 3hiuD1 ARG 43 HG3 -0.05 -0.04 -0.03 -0.04 1.67 1.52 3hiuD1 ARG 43 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.17 3hiuD1 ARG 43 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 3hiuD1 ARG 44 H -0.30 0.49 -0.21 -0.55 8.46 7.90 3hiuD1 ARG 44 HA -0.40 0.01 0.33 -0.75 4.34 3.53 3hiuD1 ARG 44 HB2 -1.29 0.04 0.11 -0.04 1.90 0.72 3hiuD1 ARG 44 HB3 -1.01 0.08 0.07 -0.04 1.80 0.90 3hiuD1 ARG 44 HG2 -2.48 -0.03 -0.07 -0.04 1.67 -0.95 3hiuD1 ARG 44 HG3 -0.79 0.02 -0.16 -0.04 1.67 0.71 3hiuD1 ARG 44 HD2 -0.52 -0.03 0.11 -0.04 3.22 2.74 3hiuD1 ARG 44 HD3 -1.05 -0.02 0.02 -0.04 3.22 2.13 3hiuD1 ILE 45 H -0.21 0.26 -0.45 -0.55 8.25 7.29 3hiuD1 ILE 45 HA -0.08 0.07 0.54 -0.75 4.18 3.96 3hiuD1 ILE 45 HB -0.09 0.08 0.22 -0.04 1.89 2.06 3hiuD1 ILE 45 HG12 -0.05 0.01 0.01 -0.04 1.49 1.42 3hiuD1 ILE 45 HG13 -0.18 -0.11 -0.04 -0.04 1.21 0.85 3hiuD1 ILE 45 HG23 -0.04 0.02 -0.08 -0.04 0.93 0.80 3hiuD1 ILE 45 HD13 -0.04 0.05 -0.00 -0.04 0.88 0.85 3hiuD1 GLU 46 H -0.07 0.51 0.06 -0.55 8.60 8.56 3hiuD1 GLU 46 HA -0.05 0.06 0.44 -0.75 4.29 3.99 3hiuD1 GLU 46 HB2 -0.05 0.02 0.13 -0.04 2.09 2.15 3hiuD1 GLU 46 HB3 -0.04 -0.06 0.07 -0.04 1.99 1.92 3hiuD1 GLU 46 HG2 -0.04 -0.00 0.07 -0.04 2.34 2.33 3hiuD1 GLU 46 HG3 -0.04 0.20 0.22 -0.04 2.34 2.67 3hiuD1 GLN 47 H -0.08 0.49 -0.41 -0.55 8.47 7.92 3hiuD1 GLN 47 HA -0.04 -0.03 0.56 -0.75 4.36 4.09 3hiuD1 GLN 47 HB2 -0.08 0.10 0.12 -0.04 2.15 2.24 3hiuD1 GLN 47 HB3 -0.11 0.20 0.13 -0.04 2.02 2.19 3hiuD1 GLN 47 HG2 -0.04 -0.00 -0.13 -0.04 2.40 2.18 3hiuD1 GLN 47 HG3 -0.04 -0.07 0.03 -0.04 2.39 2.27 3hiuD1 GLN 47 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.86 3hiuD1 GLN 47 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 3hiuD1 HIS 48 H -0.01 0.49 -0.04 -0.55 8.41 8.31 3hiuD1 HIS 48 HA -0.08 -0.09 0.33 -0.75 4.63 4.04 3hiuD1 HIS 48 HB2 -0.15 0.12 0.21 -0.04 3.26 3.40 3hiuD1 HIS 48 HB3 -0.10 0.07 0.18 -0.04 3.20 3.31 3hiuD1 HIS 48 HD2 -0.04 0.03 -0.05 -0.04 6.97 6.87 3hiuD1 HIS 48 HE1 -0.03 -0.01 -0.12 -0.04 7.75 7.55 3hiuD1 VAL 49 H -0.04 0.76 -0.07 -0.55 8.24 8.33 3hiuD1 VAL 49 HA -0.15 0.04 0.48 -0.75 4.13 3.76 3hiuD1 VAL 49 HB -0.06 0.11 0.18 -0.04 2.12 2.31 3hiuD1 VAL 49 HG13 -0.06 -0.04 -0.11 -0.04 0.97 0.72 3hiuD1 VAL 49 HG23 -0.06 0.05 0.10 -0.04 0.95 0.99 3hiuD1 GLU 50 H -0.06 0.52 -0.10 -0.55 8.60 8.41 3hiuD1 GLU 50 HA -0.05 -0.05 0.40 -0.75 4.29 3.83 3hiuD1 GLU 50 HB2 -0.03 -0.05 0.17 -0.04 2.09 2.14 3hiuD1 GLU 50 HB3 -0.04 0.26 0.34 -0.04 1.99 2.51 3hiuD1 GLU 50 HG2 -0.03 0.00 -0.12 -0.04 2.34 2.15 3hiuD1 GLU 50 HG3 -0.03 -0.10 -0.12 -0.04 2.34 2.05 3hiuD1 GLU 51 H -0.05 0.79 -0.01 -0.55 8.60 8.79 3hiuD1 GLU 51 HA -0.03 -0.07 0.50 -0.75 4.29 3.93 3hiuD1 GLU 51 HB2 0.02 0.13 0.14 -0.04 2.09 2.34 3hiuD1 GLU 51 HB3 0.02 -0.06 0.03 -0.04 1.99 1.94 3hiuD1 GLU 51 HG2 0.01 -0.07 0.03 -0.04 2.34 2.26 3hiuD1 GLU 51 HG3 -0.01 0.00 0.00 -0.04 2.34 2.29 3hiuD1 THR 52 H -0.21 0.77 -0.22 -0.55 8.28 8.07 3hiuD1 THR 52 HA -0.15 -0.07 0.46 -0.75 4.39 3.88 3hiuD1 THR 52 HB -0.24 0.11 0.18 -0.04 4.32 4.33 3hiuD1 THR 52 HG23 -0.11 -0.05 0.07 -0.04 1.22 1.09 3hiuD1 GLN 53 H -0.08 0.45 -0.40 -0.55 8.47 7.90 3hiuD1 GLN 53 HA -0.06 0.11 0.80 -0.75 4.36 4.46 3hiuD1 GLN 53 HB2 -0.05 0.18 0.18 -0.04 2.15 2.42 3hiuD1 GLN 53 HB3 -0.03 -0.09 -0.01 -0.04 2.02 1.85 3hiuD1 GLN 53 HG2 -0.05 -0.06 -0.00 -0.04 2.40 2.25 3hiuD1 GLN 53 HG3 -0.07 0.08 -0.11 -0.04 2.39 2.25 3hiuD1 GLN 53 HE21 -0.03 -0.03 -0.06 -0.04 6.97 6.81 3hiuD1 GLN 53 HE22 -0.04 -0.01 -0.06 -0.04 7.69 7.53 3hiuD1 GLN 54 H -0.03 0.42 0.08 -0.55 8.47 8.39 3hiuD1 GLN 54 HA 0.00 0.05 0.58 -0.75 4.36 4.24 3hiuD1 GLN 54 HB2 -0.02 0.15 0.18 -0.04 2.15 2.42 3hiuD1 GLN 54 HB3 -0.01 -0.05 0.01 -0.04 2.02 1.93 3hiuD1 GLN 54 HG2 -0.01 0.02 0.05 -0.04 2.40 2.42 3hiuD1 GLN 54 HG3 -0.01 0.02 0.05 -0.04 2.39 2.40 3hiuD1 GLN 54 HE21 0.00 -0.02 0.00 -0.04 6.97 6.91 3hiuD1 GLN 54 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66 3hiuD1 GLN 55 H -0.03 0.42 -0.21 -0.55 8.47 8.10 3hiuD1 GLN 55 HA -0.01 -0.00 0.38 -0.75 4.36 3.98 3hiuD1 GLN 55 HB2 -0.03 0.17 0.06 -0.04 2.15 2.31 3hiuD1 GLN 55 HB3 -0.02 -0.04 -0.01 -0.04 2.02 1.92 3hiuD1 GLN 55 HG2 -0.07 -0.11 0.04 -0.04 2.40 2.21 3hiuD1 GLN 55 HG3 -0.05 0.31 0.16 -0.04 2.39 2.77 3hiuD1 GLN 55 HE21 0.02 0.03 -0.12 -0.04 6.97 6.86 3hiuD1 GLN 55 HE22 -0.03 -0.06 -0.06 -0.04 7.69 7.50 3hiuD1 SER 56 H -0.01 0.38 -0.31 -0.55 8.46 7.97 3hiuD1 SER 56 HA 0.13 0.04 0.51 -0.75 4.49 4.41 3hiuD1 SER 56 HB2 -0.36 -0.01 0.09 -0.04 3.95 3.63 3hiuD1 SER 56 HB3 -0.15 0.10 0.08 -0.04 3.93 3.92 3hiuD1 ALA 57 H 0.05 0.31 -0.54 -0.55 8.40 7.67 3hiuD1 ALA 57 HA 0.11 0.08 0.65 -0.75 4.34 4.43 3hiuD1 ALA 57 HB3 0.04 0.05 0.12 -0.04 1.41 1.58 3hiuD1 GLY 58 H 0.06 0.43 -0.13 -0.55 8.43 8.23 3hiuD1 GLY 58 HA2 0.04 0.06 0.59 -0.51 4.01 4.18 3hiuD1 GLY 58 HA3 0.04 0.09 0.34 -0.51 4.01 3.96 3hiuD1 VAL 59 H 0.12 0.63 0.04 -0.55 8.24 8.48 3hiuD1 VAL 59 HA 0.11 -0.01 0.49 -0.75 4.13 3.96 3hiuD1 VAL 59 HB 0.31 0.11 0.06 -0.04 2.12 2.56 3hiuD1 VAL 59 HG13 0.18 -0.02 0.04 -0.04 0.97 1.13 3hiuD1 VAL 59 HG23 0.20 0.11 0.04 -0.04 0.95 1.26 3hiuD1 GLN 60 H 0.13 0.20 -0.77 -0.55 8.47 7.48 3hiuD1 GLN 60 HA -0.17 0.05 0.48 -0.75 4.36 3.97 3hiuD1 GLN 60 HB2 0.12 0.19 0.19 -0.04 2.15 2.60 3hiuD1 GLN 60 HB3 0.07 0.09 0.17 -0.04 2.02 2.31 3hiuD1 GLN 60 HG2 -0.02 -0.02 -0.12 -0.04 2.40 2.20 3hiuD1 GLN 60 HG3 -0.13 -0.05 0.08 -0.04 2.39 2.24 3hiuD1 GLN 60 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 3hiuD1 GLN 60 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.60 3hiuD1 ARG 61 H 0.03 0.30 -0.54 -0.55 8.46 7.70 3hiuD1 ARG 61 HA -0.01 0.10 0.75 -0.75 4.34 4.44 3hiuD1 ARG 61 HB2 0.02 0.07 0.16 -0.04 1.90 2.11 3hiuD1 ARG 61 HB3 0.01 -0.08 0.11 -0.04 1.80 1.79 3hiuD1 ARG 61 HG2 0.01 -0.05 -0.06 -0.04 1.67 1.53 3hiuD1 ARG 61 HG3 0.02 0.63 0.14 -0.04 1.67 2.41 3hiuD1 ARG 61 HD2 0.01 -0.07 0.01 -0.04 3.22 3.13 3hiuD1 ARG 61 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.15 3hiuD1 CYS 62 H 0.03 0.37 -0.08 -0.55 8.50 8.27 3hiuD1 CYS 62 HA 0.02 0.03 0.64 -0.75 4.58 4.51 3hiuD1 CYS 62 HB2 0.05 0.11 0.17 -0.04 2.97 3.25 3hiuD1 CYS 62 HB3 0.04 -0.04 0.01 -0.04 2.97 2.94 3hiuD1 LEU 63 H -0.00 0.50 -0.10 -0.55 8.37 8.22 3hiuD1 LEU 63 HA -0.01 -0.04 0.33 -0.75 4.35 3.87 3hiuD1 LEU 63 HB2 -0.09 0.07 -0.02 -0.04 1.64 1.56 3hiuD1 LEU 63 HB3 -0.06 0.12 -0.23 -0.04 1.64 1.43 3hiuD1 LEU 63 HG -0.01 0.01 0.05 -0.04 1.64 1.66 3hiuD1 LEU 63 HD13 -0.15 0.02 -0.09 -0.04 0.93 0.67 3hiuD1 LEU 63 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 3hiuD1 GLU 64 H -0.03 0.22 -0.56 -0.55 8.60 7.69 3hiuD1 GLU 64 HA -0.03 0.05 0.41 -0.75 4.29 3.97 3hiuD1 GLU 64 HB2 -0.01 0.03 0.13 -0.04 2.09 2.20 3hiuD1 GLU 64 HB3 -0.01 -0.02 -0.04 -0.04 1.99 1.88 3hiuD1 GLU 64 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.28 3hiuD1 GLU 64 HG3 -0.03 0.20 0.11 -0.04 2.34 2.58 3hiuD1 LEU 65 H -0.00 0.39 -0.18 -0.55 8.37 8.04 3hiuD1 LEU 65 HA -0.01 -0.01 0.35 -0.75 4.35 3.93 3hiuD1 LEU 65 HB2 0.00 -0.01 0.16 -0.04 1.64 1.75 3hiuD1 LEU 65 HB3 0.00 0.13 0.21 -0.04 1.64 1.94 3hiuD1 LEU 65 HG -0.00 0.03 -0.28 -0.04 1.64 1.35 3hiuD1 LEU 65 HD13 -0.00 -0.01 0.06 -0.04 0.93 0.94 3hiuD1 LEU 65 HD23 0.01 -0.03 -0.00 -0.04 0.89 0.82 3hiuD1 LEU 66 H -0.01 0.44 -0.25 -0.55 8.37 8.01 3hiuD1 LEU 66 HA -0.01 0.08 0.55 -0.75 4.35 4.22 3hiuD1 LEU 66 HB2 -0.01 0.01 0.02 -0.04 1.64 1.62 3hiuD1 LEU 66 HB3 -0.01 -0.03 0.12 -0.04 1.64 1.68 3hiuD1 LEU 66 HG 0.00 0.11 -0.02 -0.04 1.64 1.69 3hiuD1 LEU 66 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 3hiuD1 LEU 66 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.73 3hiuD1 ASN 67 H -0.01 0.43 -0.43 -0.55 8.53 7.97 3hiuD1 ASN 67 HA -0.02 0.07 0.31 -0.75 4.76 4.37 3hiuD1 ASN 67 HB2 -0.01 0.13 -0.23 -0.04 2.88 2.73 3hiuD1 ASN 67 HB3 -0.01 -0.10 0.22 -0.04 2.79 2.86 3hiuD1 ASN 67 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.90 3hiuD1 ASN 67 HD22 -0.01 -0.01 -0.13 -0.04 7.74 7.56 3hiuD1 GLY 68 H -0.02 0.33 -0.18 -0.55 8.43 8.01 3hiuD1 GLY 68 HA2 -0.02 0.07 0.71 -0.51 4.01 4.26 3hiuD1 GLY 68 HA3 -0.02 -0.03 0.26 -0.51 4.01 3.71 3hiuD1 SER 69 H -0.02 0.04 0.08 -0.55 8.46 8.02 3hiuD1 SER 69 HA -0.04 0.17 0.56 -0.75 4.49 4.43 3hiuD1 SER 69 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.97 3hiuD1 SER 69 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.90 3hiuD1 ILE 70 H -0.05 0.11 0.12 -0.55 8.25 7.88 3hiuD1 ILE 70 HA -0.19 0.22 0.82 -0.75 4.18 4.28 3hiuD1 ILE 70 HB -0.09 -0.07 0.11 -0.04 1.89 1.79 3hiuD1 ILE 70 HG12 -0.20 -0.02 -0.00 -0.04 1.49 1.22 3hiuD1 ILE 70 HG13 -0.52 0.05 0.02 -0.04 1.21 0.71 3hiuD1 ILE 70 HG23 -0.12 0.01 -0.14 -0.04 0.93 0.65 3hiuD1 ILE 70 HD13 -0.14 0.03 -0.34 -0.04 0.88 0.40 3hiuD1 PRO 71 HA 0.04 -0.01 0.39 -0.51 4.44 4.35 3hiuD1 PRO 71 HB2 0.21 0.01 -0.11 -0.04 2.28 2.34 3hiuD1 PRO 71 HB3 0.10 0.03 -0.00 -0.04 2.02 2.10 3hiuD1 PRO 71 HG2 0.27 0.12 0.07 -0.04 2.03 2.45 3hiuD1 PRO 71 HG3 0.09 -0.02 0.08 -0.04 2.03 2.13 3hiuD1 PRO 71 HD2 -0.11 0.10 0.15 -0.04 3.68 3.78 3hiuD1 PRO 71 HD3 -0.10 0.24 0.25 -0.04 3.65 4.00 3hiuD1 THR 72 H 0.04 0.10 0.11 -0.55 8.28 7.98 3hiuD1 THR 72 HA 0.04 0.06 0.54 -0.75 4.39 4.27 3hiuD1 THR 72 HB 0.02 0.05 -0.04 -0.04 4.32 4.31 3hiuD1 THR 72 HG23 0.02 0.00 0.03 -0.04 1.22 1.23 3hiuD1 ALA 73 H 0.05 0.12 0.17 -0.55 8.40 8.19 3hiuD1 ALA 73 HA 0.04 0.04 0.24 -0.75 4.34 3.90 3hiuD1 ALA 73 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 3hiuD1 LYS 74 H 0.02 0.18 0.05 -0.55 8.42 8.12 3hiuD1 LYS 74 HA 0.01 0.16 0.91 -0.75 4.32 4.64 3hiuD1 LYS 74 HB2 0.02 -0.00 0.17 -0.04 1.87 2.02 3hiuD1 LYS 74 HB3 0.01 0.02 0.14 -0.04 1.79 1.92 3hiuD1 LYS 74 HG2 0.02 0.04 -0.06 -0.04 1.46 1.42 3hiuD1 LYS 74 HG3 0.02 0.07 0.00 -0.04 1.46 1.52 3hiuD1 LYS 74 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 3hiuD1 LYS 74 HD3 0.01 -0.03 0.01 -0.04 1.68 1.64 3hiuD1 LYS 74 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 3hiuD1 LYS 74 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 3hiuD1 GLY 75 H 0.00 0.21 -0.23 -0.55 8.43 7.87 3hiuD1 GLY 75 HA2 -0.01 0.04 0.17 -0.51 4.01 3.70 3hiuD1 GLY 75 HA3 -0.00 0.05 0.22 -0.51 4.01 3.77 3hiuD1 LEU 77 HA 0.01 -0.06 0.37 -0.75 4.35 3.91 3hiuD1 LEU 77 HB2 0.01 0.28 -0.16 -0.04 1.64 1.72 3hiuD1 LEU 77 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.56 3hiuD1 LEU 77 HG 0.02 -0.02 0.04 -0.04 1.64 1.64 3hiuD1 LEU 77 HD13 0.01 -0.02 0.06 -0.04 0.93 0.94 3hiuD1 LEU 77 HD23 0.02 -0.00 0.02 -0.04 0.89 0.89 3hiuD1 SER 78 H -0.02 0.36 0.64 -0.55 8.46 8.90 3hiuD1 SER 78 HA -0.03 0.20 1.00 -0.75 4.49 4.90 3hiuD1 SER 78 HB2 -0.08 0.03 0.07 -0.04 3.95 3.93 3hiuD1 SER 78 HB3 -0.06 0.03 0.13 -0.04 3.93 3.98 3hiuD1 SER 79 H -0.03 0.36 0.24 -0.55 8.46 8.48 3hiuD1 SER 79 HA -0.03 0.07 0.26 -0.75 4.49 4.04 3hiuD1 SER 79 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.88 3hiuD1 SER 79 HB3 -0.02 0.01 0.07 -0.04 3.93 3.95 3hiuD1 VAL 80 H -0.01 0.12 -0.55 -0.55 8.24 7.25 3hiuD1 VAL 80 HA -0.01 0.11 0.68 -0.75 4.13 4.16 3hiuD1 VAL 80 HB -0.00 0.07 -0.10 -0.04 2.12 2.04 3hiuD1 VAL 80 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 3hiuD1 VAL 80 HG23 -0.00 -0.01 -0.10 -0.04 0.95 0.80 3hiuD1 LEU 81 H -0.01 0.05 -0.36 -0.55 8.37 7.51 3hiuD1 LEU 81 HA -0.00 -0.01 0.38 -0.75 4.35 3.96 3hiuD1 LEU 81 HB2 -0.01 0.27 0.19 -0.04 1.64 2.05 3hiuD1 LEU 81 HB3 -0.02 0.01 0.20 -0.04 1.64 1.78 3hiuD1 LEU 81 HG -0.00 -0.04 0.05 -0.04 1.64 1.60 3hiuD1 LEU 81 HD13 0.01 -0.02 0.06 -0.04 0.93 0.94 3hiuD1 LEU 81 HD23 -0.00 0.00 0.02 -0.04 0.89 0.88 3hiuD1 ALA 82 H -0.02 0.42 -0.52 -0.55 8.40 7.73 3hiuD1 ALA 82 HA -0.02 0.02 0.38 -0.75 4.34 3.96 3hiuD1 ALA 82 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 3hiuD1 SER 83 H -0.01 0.25 -0.41 -0.55 8.46 7.74 3hiuD1 SER 83 HA -0.01 0.17 0.69 -0.75 4.49 4.60 3hiuD1 SER 83 HB2 -0.01 0.04 0.10 -0.04 3.95 4.04 3hiuD1 SER 83 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.89 3hiuD1 THR 93 HA 0.10 -0.01 0.22 -0.75 4.39 3.94 3hiuD1 THR 93 HB 0.06 0.07 0.11 -0.04 4.32 4.52 3hiuD1 THR 93 HG23 0.07 -0.02 -0.11 -0.04 1.22 1.12 3hiuD1 ASP 94 H 0.05 0.12 0.19 -0.55 8.40 8.22 3hiuD1 ASP 94 HA -0.02 0.11 0.52 -0.75 4.63 4.49 3hiuD1 ASP 94 HB2 0.02 0.02 0.21 -0.04 2.71 2.92 3hiuD1 ASP 94 HB3 -0.01 0.02 -0.09 -0.04 2.70 2.58 3hiuD1 GLU 95 H 0.02 0.11 -0.19 -0.55 8.60 8.00 3hiuD1 GLU 95 HA -0.01 0.07 0.17 -0.75 4.29 3.77 3hiuD1 GLU 95 HB2 0.01 0.06 -0.06 -0.04 2.09 2.06 3hiuD1 GLU 95 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.92 3hiuD1 GLU 95 HG2 0.00 0.01 -0.22 -0.04 2.34 2.09 3hiuD1 GLU 95 HG3 0.01 0.07 -0.07 -0.04 2.34 2.30 3hiuD1 VAL 96 H 0.03 0.13 -0.27 -0.55 8.24 7.58 3hiuD1 VAL 96 HA 0.02 0.12 0.33 -0.75 4.13 3.84 3hiuD1 VAL 96 HB 0.12 0.04 0.10 -0.04 2.12 2.35 3hiuD1 VAL 96 HG13 0.18 -0.00 -0.18 -0.04 0.97 0.93 3hiuD1 VAL 96 HG23 0.10 -0.01 -0.04 -0.04 0.95 0.96 3hiuD1 THR 97 H -0.19 0.23 0.11 -0.55 8.28 7.88 3hiuD1 THR 97 HA -0.15 0.05 0.46 -0.75 4.39 4.00 3hiuD1 THR 97 HB -0.29 -0.02 0.03 -0.04 4.32 4.00 3hiuD1 THR 97 HG23 -0.58 0.01 0.03 -0.04 1.22 0.64 3hiuD1 LYS 98 H -0.14 0.43 -0.09 -0.55 8.42 8.07 3hiuD1 LYS 98 HA -0.05 0.01 0.41 -0.75 4.32 3.94 3hiuD1 LYS 98 HB2 -0.04 0.05 -0.23 -0.04 1.87 1.61 3hiuD1 LYS 98 HB3 -0.02 0.03 -0.08 -0.04 1.79 1.67 3hiuD1 LYS 98 HG2 -0.09 -0.03 0.02 -0.04 1.46 1.32 3hiuD1 LYS 98 HG3 -0.04 -0.05 -0.03 -0.04 1.46 1.30 3hiuD1 LYS 98 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 3hiuD1 LYS 98 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.61 3hiuD1 LYS 98 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 3hiuD1 LYS 98 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 3hiuD1 GLY 99 H -0.04 0.36 -0.56 -0.55 8.43 7.65 3hiuD1 GLY 99 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.78 3hiuD1 GLY 99 HA3 -0.01 0.21 0.28 -0.51 4.01 3.99 3hiuD1 VAL 100 H -0.03 0.36 -0.32 -0.55 8.24 7.70 3hiuD1 VAL 100 HA 0.04 0.08 0.55 -0.75 4.13 4.05 3hiuD1 VAL 100 HB -0.04 0.14 0.21 -0.04 2.12 2.39 3hiuD1 VAL 100 HG13 0.02 -0.03 -0.12 -0.04 0.97 0.80 3hiuD1 VAL 100 HG23 -0.03 0.04 0.02 -0.04 0.95 0.95 3hiuD1 GLY 101 H 0.00 0.38 -0.02 -0.55 8.43 8.25 3hiuD1 GLY 101 HA2 0.12 0.00 0.44 -0.51 4.01 4.06 3hiuD1 GLY 101 HA3 0.05 0.05 0.32 -0.51 4.01 3.92 3hiuD1 ILE 102 H 0.05 0.60 -0.15 -0.55 8.25 8.19 3hiuD1 ILE 102 HA 0.08 -0.02 0.39 -0.75 4.18 3.87 3hiuD1 ILE 102 HB 0.02 0.10 0.13 -0.04 1.89 2.10 3hiuD1 ILE 102 HG12 0.03 -0.08 0.01 -0.04 1.49 1.41 3hiuD1 ILE 102 HG13 0.02 0.25 -0.02 -0.04 1.21 1.42 3hiuD1 ILE 102 HG23 0.01 0.00 -0.16 -0.04 0.93 0.74 3hiuD1 ILE 102 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.76 3hiuD1 SER 103 H 0.07 0.61 -0.15 -0.55 8.46 8.44 3hiuD1 SER 103 HA 0.07 0.01 0.37 -0.75 4.49 4.18 3hiuD1 SER 103 HB2 0.07 0.10 0.22 -0.04 3.95 4.30 3hiuD1 SER 103 HB3 0.08 -0.05 -0.01 -0.04 3.93 3.90 3hiuD1 TYR 104 H 0.23 0.68 -0.19 -0.55 8.29 8.46 3hiuD1 TYR 104 HA 0.11 0.02 0.41 -0.75 4.56 4.34 3hiuD1 TYR 104 HB2 0.09 -0.02 0.08 -0.04 3.06 3.16 3hiuD1 TYR 104 HB3 0.08 0.06 0.25 -0.04 2.98 3.32 3hiuD1 TYR 104 HD2 0.10 0.04 0.06 -0.04 7.15 7.31 3hiuD1 TYR 104 HE2 0.10 0.02 -0.02 -0.04 6.85 6.91 3hiuD1 ALA 105 H 0.20 0.75 0.02 -0.55 8.40 8.82 3hiuD1 ALA 105 HA -0.07 -0.02 0.48 -0.75 4.34 3.98 3hiuD1 ALA 105 HB3 0.08 0.02 0.11 -0.04 1.41 1.58 3hiuD1 PHE 106 H 0.21 0.60 -0.15 -0.55 8.34 8.45 3hiuD1 PHE 106 HA -0.01 -0.07 0.34 -0.75 4.62 4.12 3hiuD1 PHE 106 HB2 0.01 0.10 0.11 -0.04 3.15 3.33 3hiuD1 PHE 106 HB3 0.01 0.16 0.09 -0.04 3.06 3.29 3hiuD1 PHE 106 HD2 0.00 0.03 -0.12 -0.04 7.28 7.14 3hiuD1 PHE 106 HE2 -0.02 -0.00 -0.07 -0.04 7.38 7.25 3hiuD1 PHE 106 HZ -0.03 -0.02 -0.13 -0.04 7.32 7.10 3hiuD1 GLU 107 H 0.10 0.59 -0.23 -0.55 8.60 8.51 3hiuD1 GLU 107 HA 0.04 -0.00 0.56 -0.75 4.29 4.14 3hiuD1 GLU 107 HB2 -0.15 0.30 0.29 -0.04 2.09 2.49 3hiuD1 GLU 107 HB3 -0.22 -0.00 0.08 -0.04 1.99 1.81 3hiuD1 GLU 107 HG2 0.09 0.11 0.07 -0.04 2.34 2.57 3hiuD1 GLU 107 HG3 -0.00 -0.00 0.10 -0.04 2.34 2.40 3hiuD1 HIS 108 H -0.09 0.47 -0.14 -0.55 8.41 8.10 3hiuD1 HIS 108 HA -0.12 -0.02 0.50 -0.75 4.63 4.24 3hiuD1 HIS 108 HB2 -0.22 0.16 0.26 -0.04 3.26 3.43 3hiuD1 HIS 108 HB3 -0.14 -0.10 0.08 -0.04 3.20 3.00 3hiuD1 HIS 108 HD2 -1.17 0.25 -0.03 -0.04 6.97 5.98 3hiuD1 HIS 108 HE1 -0.03 -0.03 -0.03 -0.04 7.75 7.62 3hiuD1 LEU 109 H -0.12 0.50 -0.03 -0.55 8.37 8.17 3hiuD1 LEU 109 HA -0.15 -0.01 0.60 -0.75 4.35 4.04 3hiuD1 LEU 109 HB2 -0.22 -0.03 0.07 -0.04 1.64 1.42 3hiuD1 LEU 109 HB3 -0.51 0.19 0.12 -0.04 1.64 1.40 3hiuD1 LEU 109 HG -0.33 -0.02 -0.21 -0.04 1.64 1.05 3hiuD1 LEU 109 HD13 -0.18 -0.02 0.02 -0.04 0.93 0.72 3hiuD1 LEU 109 HD23 -0.47 0.01 -0.04 -0.04 0.89 0.34 3hiuD1 GLU 110 H -0.20 0.54 -0.22 -0.55 8.60 8.17 3hiuD1 GLU 110 HA -0.17 0.02 0.59 -0.75 4.29 3.98 3hiuD1 GLU 110 HB2 0.03 0.17 0.20 -0.04 2.09 2.45 3hiuD1 GLU 110 HB3 0.19 -0.08 0.08 -0.04 1.99 2.14 3hiuD1 GLU 110 HG2 -0.23 -0.07 0.03 -0.04 2.34 2.02 3hiuD1 GLU 110 HG3 -0.06 0.29 0.13 -0.04 2.34 2.65 3hiuD1 ILE 111 H -0.07 0.65 0.01 -0.55 8.25 8.28 3hiuD1 ILE 111 HA 0.03 -0.01 0.44 -0.75 4.18 3.89 3hiuD1 ILE 111 HB -0.07 0.10 0.23 -0.04 1.89 2.11 3hiuD1 ILE 111 HG12 -0.06 -0.05 0.04 -0.04 1.49 1.38 3hiuD1 ILE 111 HG13 -0.13 0.17 -0.02 -0.04 1.21 1.19 3hiuD1 ILE 111 HG23 0.01 -0.03 -0.15 -0.04 0.93 0.72 3hiuD1 ILE 111 HD13 -0.35 -0.01 -0.06 -0.04 0.88 0.42 3hiuD1 ALA 112 H -0.06 0.65 -0.11 -0.55 8.40 8.34 3hiuD1 ALA 112 HA -0.05 0.01 0.50 -0.75 4.34 4.05 3hiuD1 ALA 112 HB3 -0.09 0.02 0.11 -0.04 1.41 1.41 3hiuD1 SER 113 H -0.16 0.49 -0.30 -0.55 8.46 7.94 3hiuD1 SER 113 HA -0.34 -0.02 0.46 -0.75 4.49 3.83 3hiuD1 SER 113 HB2 -0.33 0.09 0.28 -0.04 3.95 3.95 3hiuD1 SER 113 HB3 -0.44 -0.06 0.02 -0.04 3.93 3.41 3hiuD1 TYR 114 H -0.03 0.88 0.09 -0.55 8.29 8.68 3hiuD1 TYR 114 HA -0.02 -0.01 0.60 -0.75 4.56 4.37 3hiuD1 TYR 114 HB2 -0.03 0.12 0.18 -0.04 3.06 3.28 3hiuD1 TYR 114 HB3 -0.01 0.07 0.17 -0.04 2.98 3.16 3hiuD1 TYR 114 HD2 -0.01 0.03 0.05 -0.04 7.15 7.17 3hiuD1 TYR 114 HE2 0.01 0.01 -0.00 -0.04 6.85 6.82 3hiuD1 ARG 115 H 0.01 0.40 -0.47 -0.55 8.46 7.84 3hiuD1 ARG 115 HA 0.05 -0.01 0.56 -0.75 4.34 4.18 3hiuD1 ARG 115 HB2 -0.02 0.15 0.24 -0.04 1.90 2.23 3hiuD1 ARG 115 HB3 -0.00 -0.08 -0.01 -0.04 1.80 1.67 3hiuD1 ARG 115 HG2 0.03 -0.09 0.05 -0.04 1.67 1.62 3hiuD1 ARG 115 HG3 0.02 0.18 0.06 -0.04 1.67 1.89 3hiuD1 ARG 115 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 3hiuD1 ARG 115 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.16 3hiuD1 ALA 116 H -0.14 0.54 -0.05 -0.55 8.40 8.20 3hiuD1 ALA 116 HA -0.00 0.01 0.64 -0.75 4.34 4.23 3hiuD1 ALA 116 HB3 -0.69 0.03 0.14 -0.04 1.41 0.85 3hiuD1 LEU 117 H -0.06 0.68 -0.02 -0.55 8.37 8.42 3hiuD1 LEU 117 HA 0.47 -0.03 0.30 -0.75 4.35 4.33 3hiuD1 LEU 117 HB2 0.06 0.10 0.21 -0.04 1.64 1.97 3hiuD1 LEU 117 HB3 0.17 -0.04 -0.06 -0.04 1.64 1.68 3hiuD1 LEU 117 HG 0.17 -0.03 -0.03 -0.04 1.64 1.70 3hiuD1 LEU 117 HD13 -0.14 0.05 -0.10 -0.04 0.93 0.69 3hiuD1 LEU 117 HD23 0.22 -0.04 -0.11 -0.04 0.89 0.93 3hiuD1 VAL 118 H 0.12 0.62 -0.19 -0.55 8.24 8.24 3hiuD1 VAL 118 HA 0.10 -0.01 0.43 -0.75 4.13 3.89 3hiuD1 VAL 118 HB 0.08 0.10 0.14 -0.04 2.12 2.40 3hiuD1 VAL 118 HG13 0.05 -0.03 -0.18 -0.04 0.97 0.78 3hiuD1 VAL 118 HG23 0.09 0.08 -0.02 -0.04 0.95 1.06 3hiuD1 VAL 119 H 0.11 0.41 -0.14 -0.55 8.24 8.06 3hiuD1 VAL 119 HA 0.06 -0.01 0.42 -0.75 4.13 3.85 3hiuD1 VAL 119 HB 0.15 0.10 0.11 -0.04 2.12 2.45 3hiuD1 VAL 119 HG13 0.06 -0.02 -0.02 -0.04 0.97 0.94 3hiuD1 VAL 119 HG23 0.07 0.08 0.12 -0.04 0.95 1.18 3hiuD1 ALA 120 H 0.22 0.53 -0.19 -0.55 8.40 8.42 3hiuD1 ALA 120 HA -0.00 -0.01 0.37 -0.75 4.34 3.94 3hiuD1 ALA 120 HB3 0.06 0.03 0.03 -0.04 1.41 1.49 3hiuD1 ALA 121 H 0.10 0.67 -0.16 -0.55 8.40 8.46 3hiuD1 ALA 121 HA 0.03 0.03 0.43 -0.75 4.34 4.07 3hiuD1 ALA 121 HB3 0.06 0.03 0.05 -0.04 1.41 1.52 3hiuD1 ARG 122 H 0.04 0.62 -0.11 -0.55 8.46 8.47 3hiuD1 ARG 122 HA 0.02 -0.06 0.50 -0.75 4.34 4.05 3hiuD1 ARG 122 HB2 0.03 0.14 0.11 -0.04 1.90 2.14 3hiuD1 ARG 122 HB3 0.02 -0.06 0.08 -0.04 1.80 1.79 3hiuD1 ARG 122 HG2 0.03 -0.12 -0.06 -0.04 1.67 1.48 3hiuD1 ARG 122 HG3 0.04 0.28 0.02 -0.04 1.67 1.97 3hiuD1 ARG 122 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 3hiuD1 ARG 122 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 3hiuD1 SER 123 H 0.02 0.55 -0.22 -0.55 8.46 8.26 3hiuD1 SER 123 HA -0.00 0.01 0.49 -0.75 4.49 4.23 3hiuD1 SER 123 HB2 -0.00 -0.05 0.07 -0.04 3.95 3.93 3hiuD1 SER 123 HB3 -0.02 0.08 0.23 -0.04 3.93 4.18 3hiuD1 ALA 124 H -0.00 0.18 -0.90 -0.55 8.40 7.13 3hiuD1 ALA 124 HA -0.02 0.12 0.71 -0.75 4.34 4.40 3hiuD1 ALA 124 HB3 -0.03 0.02 -0.00 -0.04 1.41 1.36 3hiuD1 GLY 125 H -0.00 0.59 -0.18 -0.55 8.43 8.30 3hiuD1 GLY 125 HA2 0.00 0.03 0.38 -0.51 4.01 3.92 3hiuD1 GLY 125 HA3 -0.00 0.02 0.37 -0.51 4.01 3.89 3hiuD1 GLU 126 H 0.01 0.45 -0.47 -0.55 8.60 8.04 3hiuD1 GLU 126 HA 0.01 0.11 0.70 -0.75 4.29 4.35 3hiuD1 GLU 126 HB2 0.01 0.12 0.22 -0.04 2.09 2.40 3hiuD1 GLU 126 HB3 0.01 -0.18 0.14 -0.04 1.99 1.92 3hiuD1 GLU 126 HG2 -0.00 0.33 -0.08 -0.04 2.34 2.55 3hiuD1 GLU 126 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 3hiuD1 GLN 127 H 0.01 0.40 -0.00 -0.55 8.47 8.33 3hiuD1 GLN 127 HA 0.02 0.08 0.22 -0.75 4.36 3.93 3hiuD1 GLN 127 HB2 0.01 0.02 0.07 -0.04 2.15 2.21 3hiuD1 GLN 127 HB3 0.01 0.01 0.03 -0.04 2.02 2.04 3hiuD1 GLN 127 HG2 0.01 0.15 -0.04 -0.04 2.40 2.48 3hiuD1 GLN 127 HG3 0.01 0.03 0.02 -0.04 2.39 2.41 3hiuD1 GLN 127 HE21 0.01 0.03 0.04 -0.04 6.97 7.01 3hiuD1 GLN 127 HE22 0.01 0.06 0.01 -0.04 7.69 7.72 3hiuD1 GLU 128 H 0.01 0.16 -0.08 -0.55 8.60 8.14 3hiuD1 GLU 128 HA 0.01 0.09 0.40 -0.75 4.29 4.04 3hiuD1 GLU 128 HB2 0.01 0.00 0.05 -0.04 2.09 2.11 3hiuD1 GLU 128 HB3 0.01 0.07 -0.02 -0.04 1.99 2.01 3hiuD1 GLU 128 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 3hiuD1 GLU 128 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 3hiuD1 VAL 129 H 0.02 0.13 -0.28 -0.55 8.24 7.57 3hiuD1 VAL 129 HA 0.03 0.09 0.53 -0.75 4.13 4.03 3hiuD1 VAL 129 HB 0.03 0.09 0.10 -0.04 2.12 2.30 3hiuD1 VAL 129 HG13 0.06 0.01 -0.14 -0.04 0.97 0.85 3hiuD1 VAL 129 HG23 0.02 0.00 0.03 -0.04 0.95 0.96 3hiuD1 ALA 130 H 0.03 0.44 -0.14 -0.55 8.40 8.18 3hiuD1 ALA 130 HA 0.06 0.04 0.44 -0.75 4.34 4.13 3hiuD1 ALA 130 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 3hiuD1 GLN 131 H 0.02 0.78 -0.09 -0.55 8.47 8.64 3hiuD1 GLN 131 HA 0.02 -0.01 0.38 -0.75 4.36 3.99 3hiuD1 GLN 131 HB2 0.01 0.06 0.11 -0.04 2.15 2.29 3hiuD1 GLN 131 HB3 0.01 0.10 0.06 -0.04 2.02 2.15 3hiuD1 GLN 131 HG2 0.01 -0.00 -0.00 -0.04 2.40 2.36 3hiuD1 GLN 131 HG3 0.00 -0.05 0.07 -0.04 2.39 2.38 3hiuD1 GLN 131 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 3hiuD1 GLN 131 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 3hiuD1 ILE 132 H 0.03 0.33 -0.46 -0.55 8.25 7.60 3hiuD1 ILE 132 HA 0.00 0.02 0.53 -0.75 4.18 3.98 3hiuD1 ILE 132 HB 0.05 0.24 0.22 -0.04 1.89 2.36 3hiuD1 ILE 132 HG12 0.02 0.17 0.10 -0.04 1.49 1.73 3hiuD1 ILE 132 HG13 0.03 -0.04 0.01 -0.04 1.21 1.17 3hiuD1 ILE 132 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.73 3hiuD1 ILE 132 HD13 0.02 -0.02 0.02 -0.04 0.88 0.85 3hiuD1 CYS 133 H 0.06 0.53 -0.08 -0.55 8.50 8.46 3hiuD1 CYS 133 HA 0.03 0.01 0.30 -0.75 4.58 4.17 3hiuD1 CYS 133 HB2 0.13 0.11 0.10 -0.04 2.97 3.27 3hiuD1 CYS 133 HB3 0.30 -0.03 0.12 -0.04 2.97 3.32 3hiuD1 GLU 134 H 0.01 0.27 -0.60 -0.55 8.60 7.74 3hiuD1 GLU 134 HA 0.01 0.04 0.39 -0.75 4.29 3.97 3hiuD1 GLU 134 HB2 0.02 0.08 0.08 -0.04 2.09 2.23 3hiuD1 GLU 134 HB3 -0.00 0.14 0.18 -0.04 1.99 2.27 3hiuD1 GLU 134 HG2 0.00 -0.01 -0.07 -0.04 2.34 2.22 3hiuD1 GLU 134 HG3 0.00 -0.05 -0.04 -0.04 2.34 2.21 3hiuD1 ASP 135 H -0.03 0.50 0.01 -0.55 8.40 8.33 3hiuD1 ASP 135 HA -0.03 0.00 0.30 -0.75 4.63 4.15 3hiuD1 ASP 135 HB2 -0.04 0.12 0.14 -0.04 2.71 2.89 3hiuD1 ASP 135 HB3 -0.03 -0.03 0.05 -0.04 2.70 2.65 3hiuD1 ILE 136 H -0.16 0.28 -0.48 -0.55 8.25 7.34 3hiuD1 ILE 136 HA -0.17 0.05 0.48 -0.75 4.18 3.78 3hiuD1 ILE 136 HB -0.82 0.07 0.08 -0.04 1.89 1.19 3hiuD1 ILE 136 HG12 -0.15 -0.05 0.01 -0.04 1.49 1.25 3hiuD1 ILE 136 HG13 -0.16 0.24 0.09 -0.04 1.21 1.34 3hiuD1 ILE 136 HG23 -0.54 0.00 -0.07 -0.04 0.93 0.29 3hiuD1 ILE 136 HD13 -0.10 -0.03 -0.03 -0.04 0.88 0.68 3hiuD1 LEU 137 H -0.28 0.53 0.02 -0.55 8.37 8.09 3hiuD1 LEU 137 HA -0.04 0.00 0.50 -0.75 4.35 4.06 3hiuD1 LEU 137 HB2 0.02 0.07 0.18 -0.04 1.64 1.87 3hiuD1 LEU 137 HB3 -0.03 0.28 0.26 -0.04 1.64 2.11 3hiuD1 LEU 137 HG 0.00 -0.04 -0.19 -0.04 1.64 1.37 3hiuD1 LEU 137 HD13 0.04 -0.02 0.09 -0.04 0.93 0.99 3hiuD1 LEU 137 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 3hiuD1 GLN 138 H -0.05 0.58 -0.23 -0.55 8.47 8.22 3hiuD1 GLN 138 HA -0.02 -0.03 0.40 -0.75 4.36 3.96 3hiuD1 GLN 138 HB2 -0.03 0.11 0.15 -0.04 2.15 2.34 3hiuD1 GLN 138 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.90 3hiuD1 GLN 138 HG2 -0.01 0.01 -0.00 -0.04 2.40 2.36 3hiuD1 GLN 138 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.29 3hiuD1 GLN 138 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 3hiuD1 GLN 138 HE22 0.00 0.03 -0.03 -0.04 7.69 7.65 3hiuD1 GLN 139 H -0.06 0.43 -0.03 -0.55 8.47 8.27 3hiuD1 GLN 139 HA -0.00 -0.03 0.51 -0.75 4.36 4.09 3hiuD1 GLN 139 HB2 -0.03 0.06 0.18 -0.04 2.15 2.31 3hiuD1 GLN 139 HB3 0.03 -0.05 0.07 -0.04 2.02 2.03 3hiuD1 GLN 139 HG2 -0.01 -0.09 0.05 -0.04 2.40 2.31 3hiuD1 GLN 139 HG3 -0.03 0.35 0.17 -0.04 2.39 2.83 3hiuD1 GLN 139 HE21 -0.03 -0.04 -0.07 -0.04 6.97 6.79 3hiuD1 GLN 139 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.56 3hiuD1 GLU 140 H -0.04 0.78 -0.07 -0.55 8.60 8.73 3hiuD1 GLU 140 HA 0.04 0.05 0.55 -0.75 4.29 4.17 3hiuD1 GLU 140 HB2 -0.01 0.04 0.16 -0.04 2.09 2.24 3hiuD1 GLU 140 HB3 0.00 -0.01 0.05 -0.04 1.99 2.00 3hiuD1 GLU 140 HG2 -0.03 0.02 -0.07 -0.04 2.34 2.22 3hiuD1 GLU 140 HG3 0.13 -0.06 -0.01 -0.04 2.34 2.35 3hiuD1 ILE 141 H -0.04 0.82 0.10 -0.55 8.25 8.58 3hiuD1 ILE 141 HA -0.09 -0.04 0.42 -0.75 4.18 3.72 3hiuD1 ILE 141 HB -0.01 0.13 0.16 -0.04 1.89 2.13 3hiuD1 ILE 141 HG12 -0.03 0.20 0.14 -0.04 1.49 1.76 3hiuD1 ILE 141 HG13 -0.01 -0.10 -0.12 -0.04 1.21 0.93 3hiuD1 ILE 141 HG23 0.01 -0.04 -0.15 -0.04 0.93 0.71 3hiuD1 ILE 141 HD13 -0.01 -0.03 0.00 -0.04 0.88 0.79 3hiuD1 GLU 142 H -0.01 0.50 -0.33 -0.55 8.60 8.21 3hiuD1 GLU 142 HA 0.05 -0.07 0.31 -0.75 4.29 3.82 3hiuD1 GLU 142 HB2 0.01 0.15 0.17 -0.04 2.09 2.38 3hiuD1 GLU 142 HB3 -0.01 0.30 0.17 -0.04 1.99 2.40 3hiuD1 GLU 142 HG2 0.04 -0.03 0.10 -0.04 2.34 2.41 3hiuD1 GLU 142 HG3 0.06 -0.09 0.09 -0.04 2.34 2.37 3hiuD1 ALA 144 HA 0.12 -0.07 0.35 -0.75 4.34 3.98 3hiuD1 ALA 144 HB3 -0.30 0.01 0.05 -0.04 1.41 1.13 3hiuD1 GLU 145 H 0.09 0.62 -1.05 -0.55 8.60 7.71 3hiuD1 GLU 145 HA 0.17 -0.03 0.50 -0.75 4.29 4.18 3hiuD1 GLU 145 HB2 0.08 0.21 0.09 -0.04 2.09 2.43 3hiuD1 GLU 145 HB3 0.11 0.05 0.14 -0.04 1.99 2.25 3hiuD1 GLU 145 HG2 0.05 -0.03 -0.04 -0.04 2.34 2.29 3hiuD1 GLU 145 HG3 0.07 -0.09 0.05 -0.04 2.34 2.33 3hiuD1 TRP 146 H 0.28 0.78 0.36 -0.55 7.97 8.85 3hiuD1 TRP 146 HA 0.13 -0.01 0.40 -0.75 4.62 4.38 3hiuD1 TRP 146 HB2 0.01 0.14 0.17 -0.04 3.23 3.51 3hiuD1 TRP 146 HB3 -0.03 0.00 0.02 -0.04 3.23 3.18 3hiuD1 TRP 146 HD1 0.04 0.01 0.02 -0.04 7.22 7.26 3hiuD1 TRP 146 HE1 0.03 -0.03 -0.02 -0.04 10.20 10.14 3hiuD1 TRP 146 HE3 -0.10 0.08 -0.78 -0.04 7.59 6.74 3hiuD1 TRP 146 HZ2 -0.26 -0.05 -0.13 -0.04 7.44 6.96 3hiuD1 TRP 146 HZ3 -0.32 -0.02 -0.10 -0.04 7.13 6.66 3hiuD1 TRP 146 HH2 -0.45 -0.16 -0.30 -0.04 7.19 6.24 3hiuD1 LEU 147 H 0.38 0.20 -0.39 -0.55 8.37 8.02 3hiuD1 LEU 147 HA 0.49 -0.01 0.32 -0.75 4.35 4.39 3hiuD1 LEU 147 HB2 0.33 0.18 0.10 -0.04 1.64 2.20 3hiuD1 LEU 147 HB3 0.24 -0.04 -0.02 -0.04 1.64 1.78 3hiuD1 LEU 147 HG 0.18 -0.01 -0.06 -0.04 1.64 1.71 3hiuD1 LEU 147 HD13 0.13 0.03 -0.08 -0.04 0.93 0.97 3hiuD1 LEU 147 HD23 0.17 -0.01 -0.02 -0.04 0.89 0.98 3hiuD1 ILE 148 H 0.19 0.68 -0.01 -0.55 8.25 8.56 3hiuD1 ILE 148 HA -0.23 -0.06 0.37 -0.75 4.18 3.51 3hiuD1 ILE 148 HB -0.06 0.11 0.18 -0.04 1.89 2.07 3hiuD1 ILE 148 HG12 -0.09 0.00 0.02 -0.04 1.49 1.38 3hiuD1 ILE 148 HG13 -0.12 -0.05 -0.04 -0.04 1.21 0.95 3hiuD1 ILE 148 HG23 0.08 0.03 0.13 -0.04 0.93 1.13 3hiuD1 ILE 148 HD13 -0.54 -0.03 0.08 -0.04 0.88 0.35 3hiuD1 GLU 149 H -0.02 0.77 -0.15 -0.55 8.60 8.65 3hiuD1 GLU 149 HA -0.17 -0.01 0.36 -0.75 4.29 3.72 3hiuD1 GLU 149 HB2 -0.23 0.15 0.10 -0.04 2.09 2.06 3hiuD1 GLU 149 HB3 -0.34 -0.08 0.17 -0.04 1.99 1.69 3hiuD1 GLU 149 HG2 -0.11 -0.07 0.03 -0.04 2.34 2.16 3hiuD1 GLU 149 HG3 -0.05 0.04 0.04 -0.04 2.34 2.33 3hiuD1 HIS 150 H -0.08 0.33 -0.67 -0.55 8.41 7.45 3hiuD1 HIS 150 HA -0.26 0.12 0.97 -0.75 4.63 4.70 3hiuD1 HIS 150 HB2 -0.28 0.22 0.06 -0.04 3.26 3.22 3hiuD1 HIS 150 HB3 -0.23 -0.15 -0.01 -0.04 3.20 2.76 3hiuD1 HIS 150 HD2 -0.31 -0.10 -0.01 -0.04 6.97 6.51 3hiuD1 HIS 150 HE1 -2.22 -0.04 -0.04 -0.04 7.75 5.41 3hiuD1 GLN 151 H -0.07 0.38 0.13 -0.55 8.47 8.37 3hiuD1 GLN 151 HA -0.07 0.02 0.31 -0.75 4.36 3.87 3hiuD1 GLN 151 HB2 -0.12 0.12 0.19 -0.04 2.15 2.30 3hiuD1 GLN 151 HB3 -0.12 0.02 0.18 -0.04 2.02 2.06 3hiuD1 GLN 151 HG2 -0.08 -0.09 -0.04 -0.04 2.40 2.15 3hiuD1 GLN 151 HG3 -0.09 0.00 0.04 -0.04 2.39 2.30 3hiuD1 GLN 151 HE21 -0.08 0.01 -0.00 -0.04 6.97 6.85 3hiuD1 GLN 151 HE22 -0.08 -0.01 0.00 -0.04 7.69 7.56 3hiuD1 GLU 152 H -0.09 0.21 -0.25 -0.55 8.60 7.92 3hiuD1 GLU 152 HA -0.04 0.03 0.35 -0.75 4.29 3.87 3hiuD1 GLU 152 HB2 -0.07 0.05 0.09 -0.04 2.09 2.12 3hiuD1 GLU 152 HB3 -0.07 0.02 0.06 -0.04 1.99 1.96 3hiuD1 GLU 152 HG2 -0.02 -0.03 -0.14 -0.04 2.34 2.11 3hiuD1 GLU 152 HG3 -0.03 -0.00 0.03 -0.04 2.34 2.30 3hiuD1 ALA 153 H -0.07 0.23 -0.06 -0.55 8.40 7.96 3hiuD1 ALA 153 HA -0.00 -0.00 0.36 -0.75 4.34 3.95 3hiuD1 ALA 153 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 3hiuD1 ILE 154 H -0.05 0.47 -0.39 -0.55 8.25 7.72 3hiuD1 ILE 154 HA -0.07 0.04 0.50 -0.75 4.18 3.89 3hiuD1 ILE 154 HB -0.16 0.15 0.09 -0.04 1.89 1.92 3hiuD1 ILE 154 HG12 -0.68 -0.06 -0.04 -0.04 1.49 0.67 3hiuD1 ILE 154 HG13 -0.13 0.02 -0.06 -0.04 1.21 1.00 3hiuD1 ILE 154 HG23 -0.65 -0.02 -0.15 -0.04 0.93 0.07 3hiuD1 ILE 154 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.59 3hiuD1 VAL 155 H -0.03 0.81 0.19 -0.55 8.24 8.66 3hiuD1 VAL 155 HA 0.08 -0.02 0.49 -0.75 4.13 3.92 3hiuD1 VAL 155 HB 0.00 0.05 0.21 -0.04 2.12 2.35 3hiuD1 VAL 155 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.88 3hiuD1 VAL 155 HG23 -0.07 0.02 0.06 -0.04 0.95 0.92 3hiuD1 VAL 156 H 0.05 0.77 -0.01 -0.55 8.24 8.50 3hiuD1 VAL 156 HA 0.07 0.02 0.51 -0.75 4.13 3.97 3hiuD1 VAL 156 HB 0.04 0.08 0.15 -0.04 2.12 2.35 3hiuD1 VAL 156 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 3hiuD1 VAL 156 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 3hiuD1 ALA 157 H 0.12 0.54 -0.02 -0.55 8.40 8.49 3hiuD1 ALA 157 HA 0.07 -0.03 0.36 -0.75 4.34 3.99 3hiuD1 ALA 157 HB3 0.23 0.02 0.17 -0.04 1.41 1.79 3hiuD1 PHE 158 H 0.31 0.36 -0.68 -0.55 8.34 7.77 3hiuD1 PHE 158 HA 0.13 -0.01 0.52 -0.75 4.62 4.51 3hiuD1 PHE 158 HB2 0.15 -0.08 0.11 -0.04 3.15 3.29 3hiuD1 PHE 158 HB3 0.07 0.16 0.29 -0.04 3.06 3.53 3hiuD1 PHE 158 HD2 0.07 0.05 0.09 -0.04 7.28 7.45 3hiuD1 PHE 158 HE2 0.04 0.13 0.03 -0.04 7.38 7.54 3hiuD1 PHE 158 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.25 3hiuD1 LEU 159 H 0.14 0.60 0.16 -0.55 8.37 8.73 3hiuD1 LEU 159 HA -0.51 0.01 0.43 -0.75 4.35 3.52 3hiuD1 LEU 159 HB2 0.01 0.05 0.15 -0.04 1.64 1.81 3hiuD1 LEU 159 HB3 -0.04 -0.05 0.11 -0.04 1.64 1.62 3hiuD1 LEU 159 HG 0.35 0.28 0.20 -0.04 1.64 2.43 3hiuD1 LEU 159 HD13 0.09 -0.04 -0.02 -0.04 0.93 0.92 3hiuD1 LEU 159 HD23 0.20 -0.02 0.03 -0.04 0.89 1.06 3hiuD1 GLU 160 H -0.04 0.48 -0.35 -0.55 8.60 8.14 3hiuD1 GLU 160 HA -0.06 0.08 0.47 -0.75 4.29 4.02 3hiuD1 GLU 160 HB2 -0.02 0.08 0.04 -0.04 2.09 2.15 3hiuD1 GLU 160 HB3 -0.03 -0.02 -0.04 -0.04 1.99 1.85 3hiuD1 GLU 160 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.22 3hiuD1 GLU 160 HG3 0.00 0.18 -0.05 -0.04 2.34 2.43 3hiuD1 ARG 161 H -0.10 0.46 -0.07 -0.55 8.46 8.20 3hiuD1 ARG 161 HA -0.09 0.03 0.49 -0.75 4.34 4.02 3hiuD1 ARG 161 HB2 -0.10 0.19 0.25 -0.04 1.90 2.20 3hiuD1 ARG 161 HB3 -0.10 0.03 0.11 -0.04 1.80 1.80 3hiuD1 ARG 161 HG2 -0.12 -0.02 0.04 -0.04 1.67 1.52 3hiuD1 ARG 161 HG3 -0.18 -0.03 0.08 -0.04 1.67 1.51 3hiuD1 ARG 161 HD2 -0.24 0.01 0.05 -0.04 3.22 3.00 3hiuD1 ARG 161 HD3 -0.57 -0.03 0.03 -0.04 3.22 2.60 3hiuD1 GLU 162 H -0.25 0.48 -0.05 -0.55 8.60 8.23 3hiuD1 GLU 162 HA -0.11 0.01 0.53 -0.75 4.29 3.97 3hiuD1 GLU 162 HB2 -0.26 -0.03 0.12 -0.04 2.09 1.88 3hiuD1 GLU 162 HB3 -0.42 0.11 0.17 -0.04 1.99 1.80 3hiuD1 GLU 162 HG2 -0.12 0.10 -0.47 -0.04 2.34 1.80 3hiuD1 GLU 162 HG3 -0.11 -0.07 -0.02 -0.04 2.34 2.10 3hiuD1 GLN 163 H -0.12 0.08 -0.84 -0.55 8.47 7.05 3hiuD1 GLN 163 HA -0.06 0.01 0.33 -0.75 4.36 3.89 3hiuD1 GLN 163 HB2 -0.07 0.26 0.21 -0.04 2.15 2.50 3hiuD1 GLN 163 HB3 -0.06 0.06 0.23 -0.04 2.02 2.20 3hiuD1 GLN 163 HG2 -0.03 -0.00 0.22 -0.04 2.40 2.55 3hiuD1 GLN 163 HG3 -0.04 -0.06 0.08 -0.04 2.39 2.33 3hiuD1 GLN 163 HE21 -0.02 -0.06 0.02 -0.04 6.97 6.87 3hiuD1 GLN 163 HE22 -0.02 0.00 0.05 -0.04 7.69 7.68 3hiuD1 LEU 164 H -0.06 0.32 -0.81 -0.55 8.37 7.28 3hiuD1 LEU 164 HA -0.04 0.17 0.68 -0.75 4.35 4.40 3hiuD1 LEU 164 HB2 -0.05 0.27 0.13 -0.04 1.64 1.95 3hiuD1 LEU 164 HB3 -0.04 -0.09 0.09 -0.04 1.64 1.56 3hiuD1 LEU 164 HG -0.06 -0.05 -0.00 -0.04 1.64 1.49 3hiuD1 LEU 164 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.84 3hiuD1 LEU 164 HD23 -0.04 0.14 -0.17 -0.04 0.89 0.78