============================================================================= 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 68.551 3.628 5.956 -99.200 -91.000 TRP6 9 1.020 69.188 1.714 4.727 -99.200 -91.000 TYR 14 0.840 64.072 8.138 19.231 -99.200 -91.000 HIS 29 0.900 30.040 2.402 19.197 -99.200 -91.000 TYR 30 0.840 34.429 -1.196 16.149 -99.200 -91.000 HIS 40 0.900 52.700 -2.321 18.466 -99.200 -91.000 TYR 77 0.840 47.373 -4.695 6.756 -99.200 -91.000 PHE 79 1.000 53.749 4.424 11.141 -99.200 -91.000 HIS 81 0.900 51.993 -5.060 6.062 -99.200 -91.000 TYR 87 0.840 61.738 -1.198 13.290 -99.200 -91.000 TRP 118 1.040 44.667 -8.394 17.692 -99.200 -91.000 TRP6 118 1.020 42.987 -6.736 17.552 -99.200 -91.000 HIS 122 0.900 41.406 -9.679 15.755 -99.200 -91.000 PHE 130 1.000 31.365 2.875 10.117 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hiuA1 GLN 5 HA -0.07 -0.02 0.20 -0.75 4.36 3.71 3hiuA1 GLN 5 HB2 -0.05 0.04 0.05 -0.04 2.15 2.16 3hiuA1 GLN 5 HB3 -0.05 0.00 0.03 -0.04 2.02 1.96 3hiuA1 GLN 5 HG2 -0.06 0.04 -0.05 -0.04 2.40 2.29 3hiuA1 GLN 5 HG3 -0.09 -0.00 -0.28 -0.04 2.39 1.98 3hiuA1 GLN 5 HE21 -0.06 0.04 -0.01 -0.04 6.97 6.90 3hiuA1 GLN 5 HE22 -0.05 0.01 0.02 -0.04 7.69 7.63 3hiuA1 SER 6 H -0.06 0.26 0.12 -0.55 8.46 8.24 3hiuA1 SER 6 HA -0.10 0.06 0.55 -0.75 4.49 4.25 3hiuA1 SER 6 HB2 -0.05 0.03 0.02 -0.04 3.95 3.92 3hiuA1 SER 6 HB3 -0.05 0.04 0.12 -0.04 3.93 4.00 3hiuA1 ARG 7 H -0.06 0.20 -0.05 -0.55 8.46 8.01 3hiuA1 ARG 7 HA -0.05 0.09 0.40 -0.75 4.34 4.02 3hiuA1 ARG 7 HB2 -0.03 0.05 0.12 -0.04 1.90 1.99 3hiuA1 ARG 7 HB3 -0.04 0.01 0.10 -0.04 1.80 1.83 3hiuA1 ARG 7 HG2 -0.04 -0.01 -0.32 -0.04 1.67 1.26 3hiuA1 ARG 7 HG3 -0.03 -0.05 0.08 -0.04 1.67 1.63 3hiuA1 ARG 7 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.11 3hiuA1 ARG 7 HD3 -0.02 0.35 0.05 -0.04 3.22 3.55 3hiuA1 GLU 8 H -0.08 0.12 -0.37 -0.55 8.60 7.72 3hiuA1 GLU 8 HA -0.08 0.12 0.48 -0.75 4.29 4.05 3hiuA1 GLU 8 HB2 -0.08 0.05 0.06 -0.04 2.09 2.08 3hiuA1 GLU 8 HB3 -0.07 0.00 0.09 -0.04 1.99 1.97 3hiuA1 GLU 8 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.23 3hiuA1 GLU 8 HG3 -0.04 0.02 0.02 -0.04 2.34 2.30 3hiuA1 ARG 9 H -0.19 0.50 -0.18 -0.55 8.46 8.03 3hiuA1 ARG 9 HA -0.42 0.09 0.81 -0.75 4.34 4.07 3hiuA1 ARG 9 HB2 -0.37 0.01 0.11 -0.04 1.90 1.60 3hiuA1 ARG 9 HB3 -0.37 0.12 0.18 -0.04 1.80 1.68 3hiuA1 ARG 9 HG2 -0.89 0.00 -0.01 -0.04 1.67 0.74 3hiuA1 ARG 9 HG3 -1.44 -0.02 -0.24 -0.04 1.67 -0.07 3hiuA1 ARG 9 HD2 -2.28 -0.00 0.00 -0.04 3.22 0.91 3hiuA1 ARG 9 HD3 -1.23 -0.06 0.12 -0.04 3.22 2.01 3hiuA1 LEU 10 H -0.20 0.50 -0.05 -0.55 8.37 8.07 3hiuA1 LEU 10 HA -0.08 -0.01 0.39 -0.75 4.35 3.89 3hiuA1 LEU 10 HB2 -0.06 0.09 0.02 -0.04 1.64 1.65 3hiuA1 LEU 10 HB3 -0.06 0.13 0.19 -0.04 1.64 1.85 3hiuA1 LEU 10 HG 0.01 0.03 -0.22 -0.04 1.64 1.42 3hiuA1 LEU 10 HD13 0.07 -0.03 -0.08 -0.04 0.93 0.84 3hiuA1 LEU 10 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 3hiuA1 VAL 11 H -0.08 0.66 -0.05 -0.55 8.24 8.22 3hiuA1 VAL 11 HA -0.01 0.05 0.40 -0.75 4.13 3.81 3hiuA1 VAL 11 HB -0.05 -0.01 0.12 -0.04 2.12 2.13 3hiuA1 VAL 11 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.81 3hiuA1 VAL 11 HG23 -0.03 0.08 0.02 -0.04 0.95 0.98 3hiuA1 LYS 12 H -0.13 0.25 -0.52 -0.55 8.42 7.47 3hiuA1 LYS 12 HA 0.01 0.01 0.41 -0.75 4.32 4.00 3hiuA1 LYS 12 HB2 -0.11 0.23 0.25 -0.04 1.87 2.20 3hiuA1 LYS 12 HB3 -0.28 0.06 0.20 -0.04 1.79 1.73 3hiuA1 LYS 12 HG2 0.10 -0.06 0.00 -0.04 1.46 1.46 3hiuA1 LYS 12 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 3hiuA1 LYS 12 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 3hiuA1 LYS 12 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 3hiuA1 LYS 12 HE2 0.09 -0.01 -0.00 -0.04 2.99 3.02 3hiuA1 LYS 12 HE3 0.16 -0.01 -0.01 -0.04 2.99 3.08 3hiuA1 TRP 13 H -0.03 0.65 -0.05 -0.55 7.97 7.98 3hiuA1 TRP 13 HA -0.03 0.01 0.58 -0.75 4.62 4.43 3hiuA1 TRP 13 HB2 -0.02 0.07 0.09 -0.04 3.23 3.34 3hiuA1 TRP 13 HB3 -0.04 -0.01 0.05 -0.04 3.23 3.18 3hiuA1 TRP 13 HD1 -0.02 -0.02 -0.16 -0.04 7.22 6.98 3hiuA1 TRP 13 HE1 -0.02 -0.02 -0.02 -0.04 10.20 10.10 3hiuA1 TRP 13 HE3 -0.01 0.01 -0.10 -0.04 7.59 7.44 3hiuA1 TRP 13 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 3hiuA1 TRP 13 HZ3 -0.01 0.03 0.01 -0.04 7.13 7.12 3hiuA1 TRP 13 HH2 -0.01 -0.02 -0.01 -0.04 7.19 7.11 3hiuA1 LEU 14 H 0.13 0.56 -0.20 -0.55 8.37 8.32 3hiuA1 LEU 14 HA 0.12 -0.00 0.57 -0.75 4.35 4.29 3hiuA1 LEU 14 HB2 0.05 0.11 0.18 -0.04 1.64 1.95 3hiuA1 LEU 14 HB3 0.07 -0.03 -0.04 -0.04 1.64 1.60 3hiuA1 LEU 14 HG 0.09 0.10 0.02 -0.04 1.64 1.81 3hiuA1 LEU 14 HD13 0.04 -0.04 -0.18 -0.04 0.93 0.71 3hiuA1 LEU 14 HD23 0.12 -0.02 0.02 -0.04 0.89 0.97 3hiuA1 GLN 15 H 0.08 0.59 -0.16 -0.55 8.47 8.43 3hiuA1 GLN 15 HA 0.06 0.03 0.48 -0.75 4.36 4.18 3hiuA1 GLN 15 HB2 0.05 0.16 0.24 -0.04 2.15 2.56 3hiuA1 GLN 15 HB3 0.05 -0.10 0.01 -0.04 2.02 1.94 3hiuA1 GLN 15 HG2 -0.02 0.02 0.06 -0.04 2.40 2.42 3hiuA1 GLN 15 HG3 -0.00 0.07 0.06 -0.04 2.39 2.47 3hiuA1 GLN 15 HE21 -0.02 -0.13 -0.00 -0.04 6.97 6.78 3hiuA1 GLN 15 HE22 -0.03 0.45 0.01 -0.04 7.69 8.08 3hiuA1 ASP 16 H 0.12 0.46 -0.06 -0.55 8.40 8.37 3hiuA1 ASP 16 HA 0.06 -0.02 0.41 -0.75 4.63 4.33 3hiuA1 ASP 16 HB2 0.05 0.11 0.18 -0.04 2.71 3.01 3hiuA1 ASP 16 HB3 -0.01 -0.03 0.00 -0.04 2.70 2.62 3hiuA1 ALA 17 H 0.04 0.44 -0.26 -0.55 8.40 8.07 3hiuA1 ALA 17 HA -0.09 0.00 0.27 -0.75 4.34 3.77 3hiuA1 ALA 17 HB3 -0.15 0.01 0.08 -0.04 1.41 1.30 3hiuA1 TYR 18 H 0.19 0.41 -0.26 -0.55 8.29 8.08 3hiuA1 TYR 18 HA 0.05 -0.04 0.52 -0.75 4.56 4.33 3hiuA1 TYR 18 HB2 0.04 0.03 0.09 -0.04 3.06 3.18 3hiuA1 TYR 18 HB3 0.03 0.12 0.15 -0.04 2.98 3.23 3hiuA1 TYR 18 HD2 0.03 0.02 -0.15 -0.04 7.15 7.01 3hiuA1 TYR 18 HE2 0.02 0.01 -0.16 -0.04 6.85 6.68 3hiuA1 ALA 19 H 0.18 0.49 -0.14 -0.55 8.40 8.37 3hiuA1 ALA 19 HA 0.06 0.00 0.33 -0.75 4.34 3.98 3hiuA1 ALA 19 HB3 0.09 0.03 0.13 -0.04 1.41 1.62 3hiuA1 GLU 21 HA 0.08 -0.11 0.36 -0.75 4.29 3.86 3hiuA1 GLU 21 HB2 -0.13 0.12 0.16 -0.04 2.09 2.21 3hiuA1 GLU 21 HB3 -0.06 -0.08 0.04 -0.04 1.99 1.85 3hiuA1 GLU 21 HG2 0.13 0.32 0.12 -0.04 2.34 2.87 3hiuA1 GLU 21 HG3 0.10 -0.14 -0.01 -0.04 2.34 2.25 3hiuA1 LYS 22 H -0.12 0.52 -1.30 -0.55 8.42 6.97 3hiuA1 LYS 22 HA -0.13 0.01 0.42 -0.75 4.32 3.87 3hiuA1 LYS 22 HB2 -0.09 0.08 0.07 -0.04 1.87 1.88 3hiuA1 LYS 22 HB3 -0.09 -0.08 0.03 -0.04 1.79 1.60 3hiuA1 LYS 22 HG2 -0.44 -0.10 -0.06 -0.04 1.46 0.82 3hiuA1 LYS 22 HG3 -0.60 0.30 -0.03 -0.04 1.46 1.09 3hiuA1 LYS 22 HD2 -0.07 -0.00 -0.10 -0.04 1.69 1.48 3hiuA1 LYS 22 HD3 -0.09 -0.04 -0.04 -0.04 1.68 1.46 3hiuA1 LYS 22 HE2 -0.66 -0.01 -0.08 -0.04 2.99 2.20 3hiuA1 LYS 22 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 3hiuA1 GLU 23 H -0.01 0.53 0.35 -0.55 8.60 8.92 3hiuA1 GLU 23 HA -0.06 0.06 0.65 -0.75 4.29 4.18 3hiuA1 GLU 23 HB2 -0.00 0.01 0.10 -0.04 2.09 2.15 3hiuA1 GLU 23 HB3 0.06 0.06 0.06 -0.04 1.99 2.13 3hiuA1 GLU 23 HG2 -0.02 -0.03 -0.06 -0.04 2.34 2.18 3hiuA1 GLU 23 HG3 -0.29 0.01 -0.35 -0.04 2.34 1.67 3hiuA1 ALA 24 H 0.01 0.14 -0.23 -0.55 8.40 7.77 3hiuA1 ALA 24 HA -0.44 -0.01 0.32 -0.75 4.34 3.46 3hiuA1 ALA 24 HB3 0.19 0.04 0.08 -0.04 1.41 1.68 3hiuA1 GLU 25 H -0.08 0.58 -0.15 -0.55 8.60 8.41 3hiuA1 GLU 25 HA -0.09 -0.01 0.38 -0.75 4.29 3.82 3hiuA1 GLU 25 HB2 -0.09 -0.07 0.08 -0.04 2.09 1.97 3hiuA1 GLU 25 HB3 -0.08 0.06 0.14 -0.04 1.99 2.07 3hiuA1 GLU 25 HG2 -0.06 0.03 -0.40 -0.04 2.34 1.87 3hiuA1 GLU 25 HG3 -0.07 0.01 0.04 -0.04 2.34 2.28 3hiuA1 THR 26 H -0.09 0.27 -0.50 -0.55 8.28 7.42 3hiuA1 THR 26 HA -0.06 0.07 0.25 -0.75 4.39 3.90 3hiuA1 THR 26 HB -0.06 0.18 0.18 -0.04 4.32 4.57 3hiuA1 THR 26 HG23 -0.05 -0.03 0.07 -0.04 1.22 1.17 3hiuA1 ALA 29 HA -0.04 -0.13 0.24 -0.75 4.34 3.66 3hiuA1 ALA 29 HB3 -0.04 -0.02 -0.18 -0.04 1.41 1.13 3hiuA1 ALA 30 H -0.04 0.28 -0.04 -0.55 8.40 8.05 3hiuA1 ALA 30 HA -0.02 0.15 0.84 -0.75 4.34 4.55 3hiuA1 ALA 30 HB3 -0.03 0.01 0.12 -0.04 1.41 1.46 3hiuA1 ALA 32 HA -0.00 -0.13 0.30 -0.75 4.34 3.75 3hiuA1 ALA 32 HB3 -0.02 0.02 0.01 -0.04 1.41 1.37 3hiuA1 SER 33 H -0.01 0.57 -0.27 -0.55 8.46 8.21 3hiuA1 SER 33 HA -0.01 0.16 0.80 -0.75 4.49 4.69 3hiuA1 SER 33 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.93 3hiuA1 SER 33 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.88 3hiuA1 ARG 34 H 0.00 0.17 0.09 -0.55 8.46 8.17 3hiuA1 ARG 34 HA 0.00 0.15 0.59 -0.75 4.34 4.33 3hiuA1 ARG 34 HB2 0.02 -0.02 -0.06 -0.04 1.90 1.80 3hiuA1 ARG 34 HB3 0.02 -0.08 0.02 -0.04 1.80 1.72 3hiuA1 ARG 34 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.59 3hiuA1 ARG 34 HG3 0.00 0.10 -0.04 -0.04 1.67 1.69 3hiuA1 ARG 34 HD2 -0.01 0.05 -0.07 -0.04 3.22 3.15 3hiuA1 ARG 34 HD3 -0.00 0.00 -0.12 -0.04 3.22 3.06 3hiuA1 ILE 35 H 0.02 0.14 -0.40 -0.55 8.25 7.46 3hiuA1 ILE 35 HA 0.09 -0.04 0.40 -0.75 4.18 3.87 3hiuA1 ILE 35 HB 0.05 0.22 0.03 -0.04 1.89 2.14 3hiuA1 ILE 35 HG12 0.11 -0.05 -0.05 -0.04 1.49 1.47 3hiuA1 ILE 35 HG13 0.05 -0.01 -0.08 -0.04 1.21 1.13 3hiuA1 ILE 35 HG23 0.17 -0.02 -0.15 -0.04 0.93 0.89 3hiuA1 ILE 35 HD13 0.06 0.01 -0.04 -0.04 0.88 0.87 3hiuA1 GLU 36 H -0.05 -0.03 0.23 -0.55 8.60 8.21 3hiuA1 GLU 36 HA -0.12 0.27 0.87 -0.75 4.29 4.56 3hiuA1 GLU 36 HB2 -0.98 -0.02 -0.03 -0.04 2.09 1.02 3hiuA1 GLU 36 HB3 -0.30 0.02 0.10 -0.04 1.99 1.77 3hiuA1 GLU 36 HG2 -0.11 0.07 -0.16 -0.04 2.34 2.10 3hiuA1 GLU 36 HG3 -0.11 0.05 -0.24 -0.04 2.34 2.01 3hiuA1 HIS 37 H -0.04 -0.08 0.14 -0.55 8.41 7.88 3hiuA1 HIS 37 HA -0.15 0.31 0.98 -0.75 4.63 5.01 3hiuA1 HIS 37 HB2 -0.52 -0.03 0.04 -0.04 3.26 2.71 3hiuA1 HIS 37 HB3 -0.43 0.03 0.16 -0.04 3.20 2.92 3hiuA1 HIS 37 HD2 -0.08 0.10 -0.05 -0.04 6.97 6.91 3hiuA1 HIS 37 HE1 -0.02 0.04 -0.02 -0.04 7.75 7.71 3hiuA1 TYR 38 H 0.10 0.10 -0.14 -0.55 8.29 7.80 3hiuA1 TYR 38 HA 0.12 0.29 0.94 -0.75 4.56 5.16 3hiuA1 TYR 38 HB2 0.11 -0.03 0.14 -0.04 3.06 3.24 3hiuA1 TYR 38 HB3 0.15 -0.05 0.12 -0.04 2.98 3.16 3hiuA1 TYR 38 HD2 0.11 -0.06 -0.01 -0.04 7.15 7.15 3hiuA1 TYR 38 HE2 0.16 0.02 -0.00 -0.04 6.85 6.99 3hiuA1 PRO 39 HA 0.08 0.10 0.18 -0.51 4.44 4.29 3hiuA1 PRO 39 HB2 0.09 0.03 0.01 -0.04 2.28 2.36 3hiuA1 PRO 39 HB3 0.06 0.09 0.03 -0.04 2.02 2.16 3hiuA1 PRO 39 HG2 0.06 0.08 0.03 -0.04 2.03 2.15 3hiuA1 PRO 39 HG3 0.04 0.10 -0.03 -0.04 2.03 2.11 3hiuA1 PRO 39 HD2 0.11 0.08 0.11 -0.04 3.68 3.95 3hiuA1 PRO 39 HD3 0.03 0.29 -0.27 -0.04 3.65 3.67 3hiuA1 GLU 40 H 0.21 0.13 -0.18 -0.55 8.60 8.21 3hiuA1 GLU 40 HA 0.16 0.12 0.35 -0.75 4.29 4.17 3hiuA1 GLU 40 HB2 0.45 -0.02 0.05 -0.04 2.09 2.53 3hiuA1 GLU 40 HB3 0.51 0.06 0.03 -0.04 1.99 2.55 3hiuA1 GLU 40 HG2 0.19 -0.05 0.05 -0.04 2.34 2.50 3hiuA1 GLU 40 HG3 0.23 0.05 0.02 -0.04 2.34 2.60 3hiuA1 LEU 41 H 0.33 0.07 -0.22 -0.55 8.37 8.00 3hiuA1 LEU 41 HA 0.13 0.06 0.30 -0.75 4.35 4.09 3hiuA1 LEU 41 HB2 0.34 -0.02 0.09 -0.04 1.64 2.01 3hiuA1 LEU 41 HB3 0.26 0.12 0.19 -0.04 1.64 2.17 3hiuA1 LEU 41 HG 0.08 0.04 -0.23 -0.04 1.64 1.49 3hiuA1 LEU 41 HD13 0.17 0.00 -0.01 -0.04 0.93 1.05 3hiuA1 LEU 41 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 3hiuA1 LYS 42 H 0.11 0.50 -0.02 -0.55 8.42 8.45 3hiuA1 LYS 42 HA 0.00 0.04 0.42 -0.75 4.32 4.03 3hiuA1 LYS 42 HB2 0.06 -0.10 0.05 -0.04 1.87 1.84 3hiuA1 LYS 42 HB3 0.04 0.04 0.04 -0.04 1.79 1.87 3hiuA1 LYS 42 HG2 -0.01 -0.07 -0.07 -0.04 1.46 1.27 3hiuA1 LYS 42 HG3 0.01 0.29 0.15 -0.04 1.46 1.87 3hiuA1 LYS 42 HD2 0.01 -0.07 -0.06 -0.04 1.69 1.53 3hiuA1 LYS 42 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 3hiuA1 LYS 42 HE2 0.02 -0.19 -0.09 -0.04 2.99 2.69 3hiuA1 LYS 42 HE3 0.01 -0.08 -0.08 -0.04 2.99 2.80 3hiuA1 ARG 43 H -0.01 0.38 -0.39 -0.55 8.46 7.89 3hiuA1 ARG 43 HA -0.05 0.01 0.34 -0.75 4.34 3.88 3hiuA1 ARG 43 HB2 0.00 0.13 0.15 -0.04 1.90 2.15 3hiuA1 ARG 43 HB3 -0.03 0.07 0.11 -0.04 1.80 1.91 3hiuA1 ARG 43 HG2 -0.03 -0.03 0.11 -0.04 1.67 1.67 3hiuA1 ARG 43 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.62 3hiuA1 ARG 43 HD2 -0.06 0.01 -0.10 -0.04 3.22 3.03 3hiuA1 ARG 43 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.13 3hiuA1 ARG 44 H -0.29 0.39 -0.22 -0.55 8.46 7.79 3hiuA1 ARG 44 HA -0.42 0.05 0.67 -0.75 4.34 3.88 3hiuA1 ARG 44 HB2 -1.40 -0.01 0.06 -0.04 1.90 0.52 3hiuA1 ARG 44 HB3 -1.20 0.06 0.16 -0.04 1.80 0.77 3hiuA1 ARG 44 HG2 -2.87 -0.06 -0.05 -0.04 1.67 -1.35 3hiuA1 ARG 44 HG3 -0.88 0.01 -0.20 -0.04 1.67 0.56 3hiuA1 ARG 44 HD2 -0.50 -0.02 0.16 -0.04 3.22 2.82 3hiuA1 ARG 44 HD3 -0.83 -0.02 0.03 -0.04 3.22 2.36 3hiuA1 ILE 45 H -0.23 0.64 0.08 -0.55 8.25 8.19 3hiuA1 ILE 45 HA -0.10 0.01 0.39 -0.75 4.18 3.73 3hiuA1 ILE 45 HB -0.06 0.07 0.21 -0.04 1.89 2.07 3hiuA1 ILE 45 HG12 -0.05 -0.03 0.03 -0.04 1.49 1.39 3hiuA1 ILE 45 HG13 -0.13 0.15 0.11 -0.04 1.21 1.29 3hiuA1 ILE 45 HG23 -0.03 0.01 -0.03 -0.04 0.93 0.85 3hiuA1 ILE 45 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 3hiuA1 GLU 46 H -0.08 0.61 -0.01 -0.55 8.60 8.58 3hiuA1 GLU 46 HA -0.04 0.06 0.43 -0.75 4.29 3.98 3hiuA1 GLU 46 HB2 -0.06 0.04 0.12 -0.04 2.09 2.14 3hiuA1 GLU 46 HB3 -0.04 -0.04 -0.01 -0.04 1.99 1.86 3hiuA1 GLU 46 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.29 3hiuA1 GLU 46 HG3 -0.04 0.19 0.12 -0.04 2.34 2.57 3hiuA1 GLN 47 H -0.09 0.35 -0.28 -0.55 8.47 7.90 3hiuA1 GLN 47 HA -0.04 -0.03 0.38 -0.75 4.36 3.91 3hiuA1 GLN 47 HB2 -0.08 -0.02 0.17 -0.04 2.15 2.18 3hiuA1 GLN 47 HB3 -0.14 0.23 0.21 -0.04 2.02 2.28 3hiuA1 GLN 47 HG2 -0.05 0.01 -0.28 -0.04 2.40 2.04 3hiuA1 GLN 47 HG3 -0.04 -0.08 0.06 -0.04 2.39 2.29 3hiuA1 GLN 47 HE21 -0.07 -0.03 0.01 -0.04 6.97 6.84 3hiuA1 GLN 47 HE22 -0.05 -0.02 -0.01 -0.04 7.69 7.56 3hiuA1 HIS 48 H 0.00 0.50 -0.34 -0.55 8.41 8.02 3hiuA1 HIS 48 HA -0.07 -0.03 0.77 -0.75 4.63 4.55 3hiuA1 HIS 48 HB2 -0.12 0.04 0.08 -0.04 3.26 3.22 3hiuA1 HIS 48 HB3 -0.08 0.11 0.09 -0.04 3.20 3.28 3hiuA1 HIS 48 HD2 -0.01 0.02 -0.04 -0.04 6.97 6.90 3hiuA1 HIS 48 HE1 -0.04 -0.04 -0.12 -0.04 7.75 7.51 3hiuA1 VAL 49 H -0.03 0.65 0.13 -0.55 8.24 8.44 3hiuA1 VAL 49 HA -0.10 0.07 0.56 -0.75 4.13 3.90 3hiuA1 VAL 49 HB -0.05 0.15 0.24 -0.04 2.12 2.42 3hiuA1 VAL 49 HG13 -0.05 -0.00 0.04 -0.04 0.97 0.91 3hiuA1 VAL 49 HG23 -0.05 0.07 0.09 -0.04 0.95 1.02 3hiuA1 GLU 50 H -0.05 0.26 -0.49 -0.55 8.60 7.77 3hiuA1 GLU 50 HA -0.06 0.12 0.94 -0.75 4.29 4.53 3hiuA1 GLU 50 HB2 -0.03 0.10 0.07 -0.04 2.09 2.18 3hiuA1 GLU 50 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.87 3hiuA1 GLU 50 HG2 -0.04 0.05 -0.17 -0.04 2.34 2.14 3hiuA1 GLU 50 HG3 -0.03 0.07 -0.08 -0.04 2.34 2.26 3hiuA1 GLU 51 H -0.04 0.51 0.20 -0.55 8.60 8.72 3hiuA1 GLU 51 HA -0.02 0.01 0.51 -0.75 4.29 4.03 3hiuA1 GLU 51 HB2 0.08 0.05 0.23 -0.04 2.09 2.41 3hiuA1 GLU 51 HB3 0.07 -0.04 0.07 -0.04 1.99 2.05 3hiuA1 GLU 51 HG2 0.03 -0.07 0.10 -0.04 2.34 2.36 3hiuA1 GLU 51 HG3 0.05 0.42 0.21 -0.04 2.34 2.98 3hiuA1 THR 52 H -0.23 0.61 -0.41 -0.55 8.28 7.70 3hiuA1 THR 52 HA -0.18 -0.02 0.35 -0.75 4.39 3.79 3hiuA1 THR 52 HB -0.22 0.23 0.12 -0.04 4.32 4.41 3hiuA1 THR 52 HG23 -0.11 -0.02 -0.16 -0.04 1.22 0.89 3hiuA1 GLN 53 H -0.09 0.29 -0.14 -0.55 8.47 7.98 3hiuA1 GLN 53 HA -0.07 0.02 0.49 -0.75 4.36 4.05 3hiuA1 GLN 53 HB2 -0.05 0.05 0.22 -0.04 2.15 2.33 3hiuA1 GLN 53 HB3 -0.03 -0.07 0.07 -0.04 2.02 1.95 3hiuA1 GLN 53 HG2 -0.05 -0.07 0.07 -0.04 2.40 2.32 3hiuA1 GLN 53 HG3 -0.07 0.09 0.14 -0.04 2.39 2.51 3hiuA1 GLN 53 HE21 -0.04 -0.04 -0.02 -0.04 6.97 6.83 3hiuA1 GLN 53 HE22 -0.05 -0.00 0.01 -0.04 7.69 7.61 3hiuA1 GLN 54 H -0.05 0.54 -0.42 -0.55 8.47 7.99 3hiuA1 GLN 54 HA -0.01 0.01 0.54 -0.75 4.36 4.14 3hiuA1 GLN 54 HB2 -0.03 0.20 0.11 -0.04 2.15 2.39 3hiuA1 GLN 54 HB3 -0.01 -0.09 0.09 -0.04 2.02 1.96 3hiuA1 GLN 54 HG2 -0.03 0.22 0.02 -0.04 2.40 2.58 3hiuA1 GLN 54 HG3 -0.02 -0.06 -0.01 -0.04 2.39 2.27 3hiuA1 GLN 54 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.81 3hiuA1 GLN 54 HE22 -0.02 -0.00 -0.20 -0.04 7.69 7.43 3hiuA1 GLN 55 H -0.05 0.36 -0.23 -0.55 8.47 8.00 3hiuA1 GLN 55 HA -0.03 0.04 0.65 -0.75 4.36 4.27 3hiuA1 GLN 55 HB2 -0.05 0.18 0.30 -0.04 2.15 2.55 3hiuA1 GLN 55 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 3hiuA1 GLN 55 HG2 -0.10 -0.09 0.05 -0.04 2.40 2.21 3hiuA1 GLN 55 HG3 -0.06 0.20 0.00 -0.04 2.39 2.49 3hiuA1 GLN 55 HE21 0.10 0.00 -0.05 -0.04 6.97 6.98 3hiuA1 GLN 55 HE22 -0.00 -0.04 -0.00 -0.04 7.69 7.61 3hiuA1 SER 56 H -0.04 0.55 0.10 -0.55 8.46 8.53 3hiuA1 SER 56 HA 0.09 0.03 0.34 -0.75 4.49 4.19 3hiuA1 SER 56 HB2 -0.55 0.01 0.07 -0.04 3.95 3.44 3hiuA1 SER 56 HB3 -0.19 0.08 0.11 -0.04 3.93 3.89 3hiuA1 ALA 57 H 0.03 0.41 -0.26 -0.55 8.40 8.03 3hiuA1 ALA 57 HA 0.14 0.02 0.44 -0.75 4.34 4.18 3hiuA1 ALA 57 HB3 0.04 0.04 0.07 -0.04 1.41 1.51 3hiuA1 GLY 58 H 0.04 0.35 -0.54 -0.55 8.43 7.73 3hiuA1 GLY 58 HA2 0.03 -0.01 0.55 -0.51 4.01 4.07 3hiuA1 GLY 58 HA3 0.03 0.13 0.34 -0.51 4.01 3.99 3hiuA1 VAL 59 H 0.11 0.55 0.04 -0.55 8.24 8.39 3hiuA1 VAL 59 HA 0.12 -0.02 0.46 -0.75 4.13 3.94 3hiuA1 VAL 59 HB 0.27 0.12 0.22 -0.04 2.12 2.69 3hiuA1 VAL 59 HG13 0.21 -0.02 -0.11 -0.04 0.97 1.01 3hiuA1 VAL 59 HG23 0.21 0.02 -0.06 -0.04 0.95 1.08 3hiuA1 GLN 60 H 0.18 0.72 -0.18 -0.55 8.47 8.64 3hiuA1 GLN 60 HA -0.06 0.02 0.36 -0.75 4.36 3.93 3hiuA1 GLN 60 HB2 0.08 0.03 0.07 -0.04 2.15 2.29 3hiuA1 GLN 60 HB3 0.11 0.12 0.18 -0.04 2.02 2.39 3hiuA1 GLN 60 HG2 -0.00 -0.00 -0.32 -0.04 2.40 2.03 3hiuA1 GLN 60 HG3 -0.09 -0.05 -0.02 -0.04 2.39 2.18 3hiuA1 GLN 60 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 3hiuA1 GLN 60 HE22 -0.05 -0.03 -0.04 -0.04 7.69 7.54 3hiuA1 ARG 61 H 0.05 0.54 -0.14 -0.55 8.46 8.36 3hiuA1 ARG 61 HA 0.01 -0.01 0.46 -0.75 4.34 4.05 3hiuA1 ARG 61 HB2 0.03 0.18 0.18 -0.04 1.90 2.24 3hiuA1 ARG 61 HB3 0.02 -0.08 0.05 -0.04 1.80 1.74 3hiuA1 ARG 61 HG2 0.02 -0.06 0.07 -0.04 1.67 1.65 3hiuA1 ARG 61 HG3 0.03 0.23 0.12 -0.04 1.67 2.01 3hiuA1 ARG 61 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 3hiuA1 ARG 61 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 3hiuA1 CYS 62 H 0.04 0.39 -0.59 -0.55 8.50 7.79 3hiuA1 CYS 62 HA 0.02 -0.02 0.61 -0.75 4.58 4.43 3hiuA1 CYS 62 HB2 0.06 0.37 0.22 -0.04 2.97 3.58 3hiuA1 CYS 62 HB3 0.04 -0.11 0.03 -0.04 2.97 2.89 3hiuA1 LEU 63 H 0.00 0.41 0.04 -0.55 8.37 8.27 3hiuA1 LEU 63 HA -0.02 -0.03 0.46 -0.75 4.35 4.01 3hiuA1 LEU 63 HB2 -0.09 -0.01 0.13 -0.04 1.64 1.64 3hiuA1 LEU 63 HB3 -0.08 0.17 -0.21 -0.04 1.64 1.48 3hiuA1 LEU 63 HG -0.00 0.02 -0.12 -0.04 1.64 1.49 3hiuA1 LEU 63 HD13 -0.15 0.08 -0.05 -0.04 0.93 0.77 3hiuA1 LEU 63 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 3hiuA1 GLU 64 H -0.02 0.69 -0.08 -0.55 8.60 8.65 3hiuA1 GLU 64 HA -0.03 0.09 0.53 -0.75 4.29 4.13 3hiuA1 GLU 64 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 3hiuA1 GLU 64 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.91 3hiuA1 GLU 64 HG2 -0.03 -0.04 -0.03 -0.04 2.34 2.20 3hiuA1 GLU 64 HG3 -0.04 0.14 -0.00 -0.04 2.34 2.39 3hiuA1 LEU 65 H -0.00 0.34 -0.32 -0.55 8.37 7.84 3hiuA1 LEU 65 HA -0.01 0.02 0.45 -0.75 4.35 4.06 3hiuA1 LEU 65 HB2 0.00 -0.00 0.15 -0.04 1.64 1.75 3hiuA1 LEU 65 HB3 0.00 0.10 0.23 -0.04 1.64 1.94 3hiuA1 LEU 65 HG -0.00 0.05 -0.57 -0.04 1.64 1.07 3hiuA1 LEU 65 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.90 3hiuA1 LEU 65 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 3hiuA1 LEU 66 H -0.01 0.43 -0.22 -0.55 8.37 8.02 3hiuA1 LEU 66 HA -0.01 0.10 0.56 -0.75 4.35 4.25 3hiuA1 LEU 66 HB2 -0.01 0.06 0.08 -0.04 1.64 1.73 3hiuA1 LEU 66 HB3 -0.02 -0.06 0.16 -0.04 1.64 1.68 3hiuA1 LEU 66 HG -0.00 0.00 0.00 -0.04 1.64 1.60 3hiuA1 LEU 66 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.86 3hiuA1 LEU 66 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 3hiuA1 ASN 67 H -0.02 0.28 -0.79 -0.55 8.53 7.46 3hiuA1 ASN 67 HA -0.02 0.07 0.24 -0.75 4.76 4.30 3hiuA1 ASN 67 HB2 -0.02 0.10 -0.09 -0.04 2.88 2.83 3hiuA1 ASN 67 HB3 -0.02 -0.08 0.16 -0.04 2.79 2.81 3hiuA1 ASN 67 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.95 3hiuA1 ASN 67 HD22 -0.01 0.06 0.04 -0.04 7.74 7.79 3hiuA1 GLY 68 H -0.03 0.42 -0.19 -0.55 8.43 8.10 3hiuA1 GLY 68 HA2 -0.03 0.07 0.85 -0.51 4.01 4.39 3hiuA1 GLY 68 HA3 -0.03 -0.04 0.26 -0.51 4.01 3.69 3hiuA1 SER 69 H -0.03 0.04 0.09 -0.55 8.46 8.02 3hiuA1 SER 69 HA -0.05 0.08 0.27 -0.75 4.49 4.03 3hiuA1 SER 69 HB2 -0.03 -0.01 -0.13 -0.04 3.95 3.74 3hiuA1 SER 69 HB3 -0.03 0.00 0.00 -0.04 3.93 3.86 3hiuA1 ILE 70 H -0.09 0.12 0.08 -0.55 8.25 7.81 3hiuA1 ILE 70 HA -0.26 0.22 0.89 -0.75 4.18 4.26 3hiuA1 ILE 70 HB -0.16 -0.06 0.16 -0.04 1.89 1.78 3hiuA1 ILE 70 HG12 -0.25 -0.04 -0.02 -0.04 1.49 1.15 3hiuA1 ILE 70 HG13 -0.30 0.05 -0.07 -0.04 1.21 0.85 3hiuA1 ILE 70 HG23 -0.71 0.03 -0.12 -0.04 0.93 0.10 3hiuA1 ILE 70 HD13 -0.10 -0.03 -0.14 -0.04 0.88 0.57 3hiuA1 PRO 71 HA 0.01 -0.04 0.23 -0.51 4.44 4.14 3hiuA1 PRO 71 HB2 0.21 0.02 -0.07 -0.04 2.28 2.40 3hiuA1 PRO 71 HB3 0.09 0.00 0.07 -0.04 2.02 2.14 3hiuA1 PRO 71 HG2 0.14 0.28 0.19 -0.04 2.03 2.60 3hiuA1 PRO 71 HG3 0.04 -0.04 0.07 -0.04 2.03 2.06 3hiuA1 PRO 71 HD2 -0.30 0.08 0.19 -0.04 3.68 3.60 3hiuA1 PRO 71 HD3 -0.09 0.36 0.19 -0.04 3.65 4.07 3hiuA1 THR 72 H 0.04 0.13 0.15 -0.55 8.28 8.06 3hiuA1 THR 72 HA 0.05 0.25 0.88 -0.75 4.39 4.82 3hiuA1 THR 72 HB 0.01 0.09 -0.09 -0.04 4.32 4.29 3hiuA1 THR 72 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.13 3hiuA1 ALA 73 H 0.03 0.16 0.06 -0.55 8.40 8.10 3hiuA1 ALA 73 HA 0.02 0.04 0.20 -0.75 4.34 3.84 3hiuA1 ALA 73 HB3 0.02 0.07 -0.02 -0.04 1.41 1.43 3hiuA1 THR 93 HA 0.14 -0.01 0.20 -0.75 4.39 3.97 3hiuA1 THR 93 HB 0.08 0.02 0.01 -0.04 4.32 4.38 3hiuA1 THR 93 HG23 0.05 -0.01 0.04 -0.04 1.22 1.25 3hiuA1 ASP 94 H 0.06 0.12 0.09 -0.55 8.40 8.12 3hiuA1 ASP 94 HA -0.11 0.12 -0.08 -0.75 4.63 3.81 3hiuA1 ASP 94 HB2 -0.01 0.04 0.11 -0.04 2.71 2.81 3hiuA1 ASP 94 HB3 -0.07 -0.06 -0.05 -0.04 2.70 2.48 3hiuA1 GLU 95 H 0.03 0.18 -0.11 -0.55 8.60 8.15 3hiuA1 GLU 95 HA -0.01 0.02 0.28 -0.75 4.29 3.83 3hiuA1 GLU 95 HB2 0.06 0.03 0.08 -0.04 2.09 2.21 3hiuA1 GLU 95 HB3 0.02 0.03 -0.01 -0.04 1.99 1.99 3hiuA1 GLU 95 HG2 0.02 -0.00 0.06 -0.04 2.34 2.37 3hiuA1 GLU 95 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 3hiuA1 VAL 96 H 0.02 0.18 -0.17 -0.55 8.24 7.73 3hiuA1 VAL 96 HA -0.01 0.06 0.15 -0.75 4.13 3.57 3hiuA1 VAL 96 HB 0.16 0.05 0.07 -0.04 2.12 2.36 3hiuA1 VAL 96 HG13 0.08 0.04 0.02 -0.04 0.97 1.07 3hiuA1 VAL 96 HG23 -0.07 -0.01 -0.08 -0.04 0.95 0.76 3hiuA1 THR 97 H -0.31 0.25 0.10 -0.55 8.28 7.78 3hiuA1 THR 97 HA -0.17 0.07 0.46 -0.75 4.39 4.00 3hiuA1 THR 97 HB -0.19 0.00 0.05 -0.04 4.32 4.14 3hiuA1 THR 97 HG23 -0.58 0.03 0.04 -0.04 1.22 0.67 3hiuA1 LYS 98 H -0.15 0.36 -0.16 -0.55 8.42 7.91 3hiuA1 LYS 98 HA -0.06 0.04 0.39 -0.75 4.32 3.94 3hiuA1 LYS 98 HB2 -0.06 0.10 -0.13 -0.04 1.87 1.75 3hiuA1 LYS 98 HB3 -0.03 0.01 -0.05 -0.04 1.79 1.68 3hiuA1 LYS 98 HG2 -0.12 0.00 -0.01 -0.04 1.46 1.29 3hiuA1 LYS 98 HG3 -0.05 -0.02 -0.07 -0.04 1.46 1.27 3hiuA1 LYS 98 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.62 3hiuA1 LYS 98 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.50 3hiuA1 LYS 98 HE2 -0.07 -0.00 -0.03 -0.04 2.99 2.84 3hiuA1 LYS 98 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.90 3hiuA1 GLY 99 H -0.05 0.61 -0.15 -0.55 8.43 8.29 3hiuA1 GLY 99 HA2 -0.01 0.02 0.49 -0.51 4.01 4.00 3hiuA1 GLY 99 HA3 -0.01 0.12 0.29 -0.51 4.01 3.90 3hiuA1 VAL 100 H -0.04 0.45 -0.21 -0.55 8.24 7.90 3hiuA1 VAL 100 HA 0.04 0.03 0.54 -0.75 4.13 3.99 3hiuA1 VAL 100 HB -0.06 0.19 0.23 -0.04 2.12 2.44 3hiuA1 VAL 100 HG13 0.02 -0.03 -0.06 -0.04 0.97 0.86 3hiuA1 VAL 100 HG23 -0.06 0.09 0.08 -0.04 0.95 1.02 3hiuA1 GLY 101 H -0.01 0.37 -0.29 -0.55 8.43 7.96 3hiuA1 GLY 101 HA2 0.05 0.03 0.44 -0.51 4.01 4.02 3hiuA1 GLY 101 HA3 0.01 0.06 0.30 -0.51 4.01 3.88 3hiuA1 ILE 102 H 0.04 0.49 -0.04 -0.55 8.25 8.18 3hiuA1 ILE 102 HA 0.09 0.04 0.59 -0.75 4.18 4.14 3hiuA1 ILE 102 HB 0.02 0.09 0.14 -0.04 1.89 2.10 3hiuA1 ILE 102 HG12 0.03 -0.03 0.02 -0.04 1.49 1.47 3hiuA1 ILE 102 HG13 0.02 0.03 0.06 -0.04 1.21 1.28 3hiuA1 ILE 102 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.85 3hiuA1 ILE 102 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.75 3hiuA1 SER 103 H 0.08 0.50 -0.28 -0.55 8.46 8.21 3hiuA1 SER 103 HA 0.10 0.05 0.48 -0.75 4.49 4.37 3hiuA1 SER 103 HB2 0.12 0.13 0.21 -0.04 3.95 4.36 3hiuA1 SER 103 HB3 0.11 -0.04 0.02 -0.04 3.93 3.98 3hiuA1 TYR 104 H 0.25 0.41 -0.20 -0.55 8.29 8.20 3hiuA1 TYR 104 HA 0.14 0.06 0.48 -0.75 4.56 4.49 3hiuA1 TYR 104 HB2 0.09 0.02 0.12 -0.04 3.06 3.25 3hiuA1 TYR 104 HB3 0.07 0.10 0.16 -0.04 2.98 3.27 3hiuA1 TYR 104 HD2 0.08 0.03 -0.02 -0.04 7.15 7.20 3hiuA1 TYR 104 HE2 0.02 0.03 -0.03 -0.04 6.85 6.82 3hiuA1 ALA 105 H 0.20 0.40 -0.22 -0.55 8.40 8.23 3hiuA1 ALA 105 HA 0.05 0.04 0.51 -0.75 4.34 4.19 3hiuA1 ALA 105 HB3 0.10 0.02 0.11 -0.04 1.41 1.60 3hiuA1 PHE 106 H 0.23 0.56 -0.17 -0.55 8.34 8.40 3hiuA1 PHE 106 HA 0.00 0.02 0.54 -0.75 4.62 4.43 3hiuA1 PHE 106 HB2 0.01 0.07 0.14 -0.04 3.15 3.33 3hiuA1 PHE 106 HB3 0.02 0.09 0.18 -0.04 3.06 3.31 3hiuA1 PHE 106 HD2 0.01 0.02 -0.08 -0.04 7.28 7.18 3hiuA1 PHE 106 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.29 3hiuA1 PHE 106 HZ -0.02 0.02 -0.11 -0.04 7.32 7.16 3hiuA1 GLU 107 H 0.17 0.65 0.05 -0.55 8.60 8.92 3hiuA1 GLU 107 HA 0.02 -0.01 0.48 -0.75 4.29 4.02 3hiuA1 GLU 107 HB2 -0.05 0.05 0.20 -0.04 2.09 2.25 3hiuA1 GLU 107 HB3 -0.10 0.13 0.15 -0.04 1.99 2.13 3hiuA1 GLU 107 HG2 0.15 0.12 0.16 -0.04 2.34 2.73 3hiuA1 GLU 107 HG3 0.05 0.01 0.08 -0.04 2.34 2.44 3hiuA1 HIS 108 H -0.04 0.25 -0.72 -0.55 8.41 7.36 3hiuA1 HIS 108 HA -0.15 0.03 0.68 -0.75 4.63 4.44 3hiuA1 HIS 108 HB2 -0.23 0.16 0.18 -0.04 3.26 3.34 3hiuA1 HIS 108 HB3 -0.14 -0.07 0.01 -0.04 3.20 2.96 3hiuA1 HIS 108 HD2 -1.16 0.34 0.07 -0.04 6.97 6.18 3hiuA1 HIS 108 HE1 -0.06 -0.04 -0.01 -0.04 7.75 7.59 3hiuA1 LEU 109 H -0.12 0.45 0.02 -0.55 8.37 8.18 3hiuA1 LEU 109 HA -0.14 -0.03 0.58 -0.75 4.35 4.01 3hiuA1 LEU 109 HB2 -0.17 0.02 0.20 -0.04 1.64 1.64 3hiuA1 LEU 109 HB3 -0.56 0.19 0.26 -0.04 1.64 1.49 3hiuA1 LEU 109 HG -0.37 0.00 -0.17 -0.04 1.64 1.07 3hiuA1 LEU 109 HD13 -0.15 -0.02 0.04 -0.04 0.93 0.76 3hiuA1 LEU 109 HD23 -0.17 -0.01 -0.01 -0.04 0.89 0.65 3hiuA1 GLU 110 H -0.34 0.72 -0.10 -0.55 8.60 8.34 3hiuA1 GLU 110 HA -0.27 0.01 0.35 -0.75 4.29 3.63 3hiuA1 GLU 110 HB2 -0.07 0.15 0.19 -0.04 2.09 2.32 3hiuA1 GLU 110 HB3 0.13 -0.05 -0.01 -0.04 1.99 2.03 3hiuA1 GLU 110 HG2 -0.30 -0.01 0.00 -0.04 2.34 1.99 3hiuA1 GLU 110 HG3 -0.53 0.11 -0.06 -0.04 2.34 1.82 3hiuA1 ILE 111 H -0.11 0.63 -0.06 -0.55 8.25 8.16 3hiuA1 ILE 111 HA 0.02 -0.01 0.43 -0.75 4.18 3.86 3hiuA1 ILE 111 HB -0.11 0.11 0.22 -0.04 1.89 2.06 3hiuA1 ILE 111 HG12 -0.12 -0.05 0.01 -0.04 1.49 1.28 3hiuA1 ILE 111 HG13 -0.17 0.22 0.10 -0.04 1.21 1.33 3hiuA1 ILE 111 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.76 3hiuA1 ILE 111 HD13 -0.57 -0.01 -0.06 -0.04 0.88 0.20 3hiuA1 ALA 112 H -0.07 0.48 -0.08 -0.55 8.40 8.19 3hiuA1 ALA 112 HA -0.06 -0.07 0.33 -0.75 4.34 3.78 3hiuA1 ALA 112 HB3 -0.10 0.04 0.12 -0.04 1.41 1.43 3hiuA1 SER 113 H -0.19 0.52 -0.37 -0.55 8.46 7.88 3hiuA1 SER 113 HA -0.30 -0.05 0.43 -0.75 4.49 3.81 3hiuA1 SER 113 HB2 -0.43 0.11 0.14 -0.04 3.95 3.74 3hiuA1 SER 113 HB3 -0.36 -0.08 0.07 -0.04 3.93 3.51 3hiuA1 TYR 114 H -0.06 0.79 0.15 -0.55 8.29 8.63 3hiuA1 TYR 114 HA -0.01 0.02 0.70 -0.75 4.56 4.50 3hiuA1 TYR 114 HB2 -0.05 0.11 0.16 -0.04 3.06 3.24 3hiuA1 TYR 114 HB3 -0.02 0.06 0.09 -0.04 2.98 3.07 3hiuA1 TYR 114 HD2 -0.02 -0.02 -0.05 -0.04 7.15 7.01 3hiuA1 TYR 114 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 3hiuA1 ARG 115 H 0.03 0.69 -0.01 -0.55 8.46 8.62 3hiuA1 ARG 115 HA 0.04 0.01 0.56 -0.75 4.34 4.20 3hiuA1 ARG 115 HB2 -0.02 0.16 0.10 -0.04 1.90 2.09 3hiuA1 ARG 115 HB3 -0.00 -0.05 -0.04 -0.04 1.80 1.67 3hiuA1 ARG 115 HG2 0.01 -0.04 0.02 -0.04 1.67 1.62 3hiuA1 ARG 115 HG3 0.02 0.03 -0.01 -0.04 1.67 1.66 3hiuA1 ARG 115 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 3hiuA1 ARG 115 HD3 -0.01 -0.01 -0.16 -0.04 3.22 3.00 3hiuA1 ALA 116 H -0.08 0.66 -0.06 -0.55 8.40 8.37 3hiuA1 ALA 116 HA -0.01 -0.01 0.48 -0.75 4.34 4.05 3hiuA1 ALA 116 HB3 -0.35 0.04 0.11 -0.04 1.41 1.17 3hiuA1 LEU 117 H 0.03 0.37 -0.39 -0.55 8.37 7.83 3hiuA1 LEU 117 HA 0.29 0.00 0.57 -0.75 4.35 4.45 3hiuA1 LEU 117 HB2 0.14 0.13 0.28 -0.04 1.64 2.15 3hiuA1 LEU 117 HB3 0.17 -0.07 -0.03 -0.04 1.64 1.67 3hiuA1 LEU 117 HG 0.09 0.10 0.01 -0.04 1.64 1.79 3hiuA1 LEU 117 HD13 0.07 0.01 -0.04 -0.04 0.93 0.92 3hiuA1 LEU 117 HD23 0.23 -0.04 -0.08 -0.04 0.89 0.95 3hiuA1 VAL 118 H 0.10 0.64 -0.09 -0.55 8.24 8.34 3hiuA1 VAL 118 HA 0.08 -0.04 0.40 -0.75 4.13 3.81 3hiuA1 VAL 118 HB 0.05 0.16 0.15 -0.04 2.12 2.45 3hiuA1 VAL 118 HG13 0.04 -0.03 -0.03 -0.04 0.97 0.90 3hiuA1 VAL 118 HG23 0.06 0.11 -0.01 -0.04 0.95 1.08 3hiuA1 VAL 119 H 0.10 0.35 -0.47 -0.55 8.24 7.67 3hiuA1 VAL 119 HA 0.07 0.03 0.57 -0.75 4.13 4.04 3hiuA1 VAL 119 HB 0.14 0.17 0.15 -0.04 2.12 2.54 3hiuA1 VAL 119 HG13 0.09 -0.02 -0.07 -0.04 0.97 0.93 3hiuA1 VAL 119 HG23 0.05 0.06 0.02 -0.04 0.95 1.03 3hiuA1 ALA 120 H 0.22 0.51 -0.03 -0.55 8.40 8.55 3hiuA1 ALA 120 HA 0.06 0.01 0.47 -0.75 4.34 4.12 3hiuA1 ALA 120 HB3 0.16 0.01 0.08 -0.04 1.41 1.62 3hiuA1 ALA 121 H 0.10 0.91 -0.03 -0.55 8.40 8.83 3hiuA1 ALA 121 HA 0.03 0.00 0.50 -0.75 4.34 4.12 3hiuA1 ALA 121 HB3 0.06 0.05 0.01 -0.04 1.41 1.48 3hiuA1 ARG 122 H 0.05 0.47 -0.30 -0.55 8.46 8.13 3hiuA1 ARG 122 HA 0.02 -0.06 0.24 -0.75 4.34 3.79 3hiuA1 ARG 122 HB2 0.04 0.14 0.24 -0.04 1.90 2.28 3hiuA1 ARG 122 HB3 0.02 -0.04 0.01 -0.04 1.80 1.75 3hiuA1 ARG 122 HG2 0.02 -0.10 0.01 -0.04 1.67 1.56 3hiuA1 ARG 122 HG3 0.03 0.07 0.09 -0.04 1.67 1.83 3hiuA1 ARG 122 HD2 0.03 0.05 -0.00 -0.04 3.22 3.25 3hiuA1 ARG 122 HD3 0.02 -0.05 0.00 -0.04 3.22 3.15 3hiuA1 SER 123 H 0.03 0.72 0.04 -0.55 8.46 8.71 3hiuA1 SER 123 HA 0.01 -0.02 0.41 -0.75 4.49 4.13 3hiuA1 SER 123 HB2 0.02 -0.03 0.13 -0.04 3.95 4.03 3hiuA1 SER 123 HB3 0.01 0.07 0.18 -0.04 3.93 4.14 3hiuA1 ALA 124 H -0.00 0.44 -0.55 -0.55 8.40 7.74 3hiuA1 ALA 124 HA -0.02 -0.01 0.43 -0.75 4.34 3.98 3hiuA1 ALA 124 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.38 3hiuA1 GLY 125 H 0.00 0.76 -0.41 -0.55 8.43 8.24 3hiuA1 GLY 125 HA2 0.00 0.00 0.33 -0.51 4.01 3.83 3hiuA1 GLY 125 HA3 -0.00 0.01 0.44 -0.51 4.01 3.95 3hiuA1 GLU 126 H 0.01 0.52 -0.29 -0.55 8.60 8.29 3hiuA1 GLU 126 HA 0.01 0.15 0.88 -0.75 4.29 4.57 3hiuA1 GLU 126 HB2 0.01 0.04 0.17 -0.04 2.09 2.27 3hiuA1 GLU 126 HB3 0.01 -0.18 0.12 -0.04 1.99 1.90 3hiuA1 GLU 126 HG2 -0.00 0.17 -0.16 -0.04 2.34 2.30 3hiuA1 GLU 126 HG3 -0.00 0.01 0.01 -0.04 2.34 2.31 3hiuA1 GLN 127 H 0.01 0.35 -0.09 -0.55 8.47 8.19 3hiuA1 GLN 127 HA 0.02 0.10 0.23 -0.75 4.36 3.95 3hiuA1 GLN 127 HB2 0.01 0.03 0.09 -0.04 2.15 2.23 3hiuA1 GLN 127 HB3 0.01 0.01 -0.03 -0.04 2.02 1.98 3hiuA1 GLN 127 HG2 0.01 0.04 -0.07 -0.04 2.40 2.34 3hiuA1 GLN 127 HG3 0.01 0.03 0.00 -0.04 2.39 2.39 3hiuA1 GLN 127 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 3hiuA1 GLN 127 HE22 0.01 0.05 -0.03 -0.04 7.69 7.69 3hiuA1 GLU 128 H 0.01 0.13 -0.11 -0.55 8.60 8.08 3hiuA1 GLU 128 HA 0.01 0.11 0.52 -0.75 4.29 4.17 3hiuA1 GLU 128 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 3hiuA1 GLU 128 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 3hiuA1 GLU 128 HG2 0.01 0.05 -0.02 -0.04 2.34 2.33 3hiuA1 GLU 128 HG3 0.01 0.03 -0.21 -0.04 2.34 2.13 3hiuA1 VAL 129 H 0.02 0.10 -0.26 -0.55 8.24 7.55 3hiuA1 VAL 129 HA 0.03 0.10 0.50 -0.75 4.13 4.01 3hiuA1 VAL 129 HB 0.03 0.13 0.07 -0.04 2.12 2.31 3hiuA1 VAL 129 HG13 0.05 0.01 -0.07 -0.04 0.97 0.92 3hiuA1 VAL 129 HG23 0.02 -0.00 0.03 -0.04 0.95 0.96 3hiuA1 ALA 130 H 0.03 0.35 -0.32 -0.55 8.40 7.91 3hiuA1 ALA 130 HA 0.05 0.03 0.38 -0.75 4.34 4.05 3hiuA1 ALA 130 HB3 0.03 0.05 0.06 -0.04 1.41 1.51 3hiuA1 GLN 131 H 0.02 0.42 -0.15 -0.55 8.47 8.21 3hiuA1 GLN 131 HA 0.01 0.02 0.40 -0.75 4.36 4.03 3hiuA1 GLN 131 HB2 0.01 0.02 0.12 -0.04 2.15 2.25 3hiuA1 GLN 131 HB3 0.01 0.10 0.15 -0.04 2.02 2.24 3hiuA1 GLN 131 HG2 0.00 -0.00 -0.02 -0.04 2.40 2.33 3hiuA1 GLN 131 HG3 -0.00 0.01 -0.27 -0.04 2.39 2.09 3hiuA1 GLN 131 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.92 3hiuA1 GLN 131 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 3hiuA1 ILE 132 H 0.01 0.41 -0.22 -0.55 8.25 7.90 3hiuA1 ILE 132 HA -0.01 0.02 0.47 -0.75 4.18 3.91 3hiuA1 ILE 132 HB 0.03 0.17 0.16 -0.04 1.89 2.21 3hiuA1 ILE 132 HG12 0.01 0.03 0.09 -0.04 1.49 1.57 3hiuA1 ILE 132 HG13 0.02 0.01 0.02 -0.04 1.21 1.22 3hiuA1 ILE 132 HG23 0.01 0.00 -0.18 -0.04 0.93 0.73 3hiuA1 ILE 132 HD13 0.00 -0.01 0.02 -0.04 0.88 0.86 3hiuA1 CYS 133 H 0.03 0.51 -0.16 -0.55 8.50 8.34 3hiuA1 CYS 133 HA -0.02 0.01 0.39 -0.75 4.58 4.21 3hiuA1 CYS 133 HB2 0.08 0.09 0.11 -0.04 2.97 3.22 3hiuA1 CYS 133 HB3 0.17 0.02 0.06 -0.04 2.97 3.18 3hiuA1 GLU 134 H 0.00 0.51 -0.22 -0.55 8.60 8.35 3hiuA1 GLU 134 HA -0.00 0.04 0.56 -0.75 4.29 4.12 3hiuA1 GLU 134 HB2 0.00 0.10 0.14 -0.04 2.09 2.30 3hiuA1 GLU 134 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.93 3hiuA1 GLU 134 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 3hiuA1 GLU 134 HG3 0.03 0.07 0.03 -0.04 2.34 2.43 3hiuA1 ASP 135 H -0.04 0.46 -0.21 -0.55 8.40 8.06 3hiuA1 ASP 135 HA -0.04 0.04 0.61 -0.75 4.63 4.49 3hiuA1 ASP 135 HB2 -0.04 0.13 0.21 -0.04 2.71 2.96 3hiuA1 ASP 135 HB3 -0.03 -0.05 0.06 -0.04 2.70 2.63 3hiuA1 ILE 136 H -0.16 0.57 0.04 -0.55 8.25 8.15 3hiuA1 ILE 136 HA -0.16 0.07 0.63 -0.75 4.18 3.95 3hiuA1 ILE 136 HB -0.70 0.07 0.11 -0.04 1.89 1.33 3hiuA1 ILE 136 HG12 -0.16 -0.02 0.06 -0.04 1.49 1.32 3hiuA1 ILE 136 HG13 -0.15 0.06 0.07 -0.04 1.21 1.15 3hiuA1 ILE 136 HG23 -0.73 -0.01 -0.08 -0.04 0.93 0.07 3hiuA1 ILE 136 HD13 -0.12 0.01 -0.03 -0.04 0.88 0.70 3hiuA1 LEU 137 H -0.18 0.44 -0.31 -0.55 8.37 7.77 3hiuA1 LEU 137 HA -0.06 0.02 0.47 -0.75 4.35 4.02 3hiuA1 LEU 137 HB2 0.03 0.03 0.07 -0.04 1.64 1.73 3hiuA1 LEU 137 HB3 -0.03 0.11 0.17 -0.04 1.64 1.85 3hiuA1 LEU 137 HG -0.01 0.00 -0.27 -0.04 1.64 1.32 3hiuA1 LEU 137 HD13 0.01 -0.02 0.07 -0.04 0.93 0.95 3hiuA1 LEU 137 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 3hiuA1 GLN 138 H -0.06 0.33 -0.44 -0.55 8.47 7.75 3hiuA1 GLN 138 HA -0.03 0.02 0.46 -0.75 4.36 4.05 3hiuA1 GLN 138 HB2 -0.02 0.02 0.13 -0.04 2.15 2.23 3hiuA1 GLN 138 HB3 -0.03 0.18 0.19 -0.04 2.02 2.31 3hiuA1 GLN 138 HG2 -0.01 -0.01 0.00 -0.04 2.40 2.34 3hiuA1 GLN 138 HG3 -0.02 -0.01 -0.23 -0.04 2.39 2.10 3hiuA1 GLN 138 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 3hiuA1 GLN 138 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 3hiuA1 GLN 139 H -0.05 0.33 -0.24 -0.55 8.47 7.96 3hiuA1 GLN 139 HA -0.03 0.02 0.54 -0.75 4.36 4.13 3hiuA1 GLN 139 HB2 0.02 0.12 0.13 -0.04 2.15 2.38 3hiuA1 GLN 139 HB3 0.09 -0.04 0.05 -0.04 2.02 2.08 3hiuA1 GLN 139 HG2 -0.00 -0.06 0.04 -0.04 2.40 2.34 3hiuA1 GLN 139 HG3 -0.03 0.22 0.14 -0.04 2.39 2.68 3hiuA1 GLN 139 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 3hiuA1 GLN 139 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.61 3hiuA1 GLU 140 H -0.04 0.38 -0.15 -0.55 8.60 8.24 3hiuA1 GLU 140 HA -0.02 0.08 0.54 -0.75 4.29 4.13 3hiuA1 GLU 140 HB2 -0.03 0.01 0.09 -0.04 2.09 2.12 3hiuA1 GLU 140 HB3 -0.01 0.02 0.17 -0.04 1.99 2.13 3hiuA1 GLU 140 HG2 -0.05 0.41 0.12 -0.04 2.34 2.78 3hiuA1 GLU 140 HG3 0.13 -0.08 -0.06 -0.04 2.34 2.29 3hiuA1 ILE 141 H -0.06 0.39 -0.14 -0.55 8.25 7.89 3hiuA1 ILE 141 HA -0.12 0.03 0.54 -0.75 4.18 3.87 3hiuA1 ILE 141 HB -0.03 0.08 0.15 -0.04 1.89 2.05 3hiuA1 ILE 141 HG12 -0.06 -0.07 0.04 -0.04 1.49 1.36 3hiuA1 ILE 141 HG13 -0.06 0.11 0.11 -0.04 1.21 1.33 3hiuA1 ILE 141 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 3hiuA1 ILE 141 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.75 3hiuA1 GLU 142 H -0.04 0.50 -0.22 -0.55 8.60 8.29 3hiuA1 GLU 142 HA 0.03 -0.02 0.31 -0.75 4.29 3.85 3hiuA1 GLU 142 HB2 -0.01 0.24 0.20 -0.04 2.09 2.47 3hiuA1 GLU 142 HB3 -0.04 0.09 0.18 -0.04 1.99 2.18 3hiuA1 GLU 142 HG2 0.01 -0.02 0.06 -0.04 2.34 2.35 3hiuA1 GLU 142 HG3 0.05 -0.07 0.10 -0.04 2.34 2.38 3hiuA1 ALA 144 HA 0.15 -0.13 0.33 -0.75 4.34 3.93 3hiuA1 ALA 144 HB3 -0.25 0.00 0.08 -0.04 1.41 1.20 3hiuA1 GLU 145 H 0.07 0.64 -0.98 -0.55 8.60 7.78 3hiuA1 GLU 145 HA 0.15 -0.04 0.51 -0.75 4.29 4.16 3hiuA1 GLU 145 HB2 0.07 0.14 0.11 -0.04 2.09 2.37 3hiuA1 GLU 145 HB3 0.10 0.20 0.18 -0.04 1.99 2.42 3hiuA1 GLU 145 HG2 0.09 -0.05 -0.16 -0.04 2.34 2.18 3hiuA1 GLU 145 HG3 0.07 -0.08 0.04 -0.04 2.34 2.33 3hiuA1 TRP 146 H 0.27 0.50 0.40 -0.55 7.97 8.59 3hiuA1 TRP 146 HA 0.08 0.03 0.48 -0.75 4.62 4.45 3hiuA1 TRP 146 HB2 -0.06 0.18 0.14 -0.04 3.23 3.45 3hiuA1 TRP 146 HB3 -0.08 -0.00 0.02 -0.04 3.23 3.12 3hiuA1 TRP 146 HD1 -0.05 0.04 0.02 -0.04 7.22 7.19 3hiuA1 TRP 146 HE1 -0.13 -0.01 -0.02 -0.04 10.20 10.01 3hiuA1 TRP 146 HE3 -0.14 0.05 -0.45 -0.04 7.59 7.01 3hiuA1 TRP 146 HZ2 -0.19 -0.04 -0.13 -0.04 7.44 7.05 3hiuA1 TRP 146 HZ3 -0.11 -0.02 -0.07 -0.04 7.13 6.89 3hiuA1 TRP 146 HH2 -0.09 -0.18 -0.28 -0.04 7.19 6.61 3hiuA1 LEU 147 H 0.34 0.22 -0.25 -0.55 8.37 8.13 3hiuA1 LEU 147 HA 0.32 0.01 0.34 -0.75 4.35 4.27 3hiuA1 LEU 147 HB2 0.34 0.15 0.13 -0.04 1.64 2.22 3hiuA1 LEU 147 HB3 0.21 -0.01 -0.00 -0.04 1.64 1.80 3hiuA1 LEU 147 HG 0.26 0.00 -0.01 -0.04 1.64 1.86 3hiuA1 LEU 147 HD13 0.20 0.04 -0.08 -0.04 0.93 1.04 3hiuA1 LEU 147 HD23 0.25 -0.01 -0.00 -0.04 0.89 1.08 3hiuA1 ILE 148 H 0.19 0.58 -0.08 -0.55 8.25 8.39 3hiuA1 ILE 148 HA -0.15 0.01 0.34 -0.75 4.18 3.63 3hiuA1 ILE 148 HB -0.14 0.09 0.12 -0.04 1.89 1.93 3hiuA1 ILE 148 HG12 -0.23 0.01 0.02 -0.04 1.49 1.25 3hiuA1 ILE 148 HG13 -0.19 -0.05 0.11 -0.04 1.21 1.04 3hiuA1 ILE 148 HG23 0.11 0.03 -0.04 -0.04 0.93 0.98 3hiuA1 ILE 148 HD13 -0.88 -0.01 0.01 -0.04 0.88 -0.04 3hiuA1 GLU 149 H 0.02 0.41 -0.27 -0.55 8.60 8.21 3hiuA1 GLU 149 HA -0.10 0.05 0.63 -0.75 4.29 4.11 3hiuA1 GLU 149 HB2 -0.03 0.14 0.19 -0.04 2.09 2.34 3hiuA1 GLU 149 HB3 -0.25 -0.08 0.03 -0.04 1.99 1.65 3hiuA1 GLU 149 HG2 -0.05 -0.08 0.06 -0.04 2.34 2.23 3hiuA1 GLU 149 HG3 0.01 0.15 0.12 -0.04 2.34 2.58 3hiuA1 HIS 150 H -0.02 0.51 -0.10 -0.55 8.41 8.26 3hiuA1 HIS 150 HA -0.26 0.06 0.53 -0.75 4.63 4.20 3hiuA1 HIS 150 HB2 -0.65 0.13 0.10 -0.04 3.26 2.79 3hiuA1 HIS 150 HB3 -0.41 -0.14 0.15 -0.04 3.20 2.76 3hiuA1 HIS 150 HD2 -0.44 -0.09 0.01 -0.04 6.97 6.40 3hiuA1 HIS 150 HE1 -0.79 0.00 0.03 -0.04 7.75 6.95 3hiuA1 GLN 151 H -0.08 0.24 -0.61 -0.55 8.47 7.47 3hiuA1 GLN 151 HA -0.05 0.00 0.32 -0.75 4.36 3.88 3hiuA1 GLN 151 HB2 -0.10 0.17 0.12 -0.04 2.15 2.31 3hiuA1 GLN 151 HB3 -0.10 0.04 0.10 -0.04 2.02 2.02 3hiuA1 GLN 151 HG2 -0.08 -0.13 -0.04 -0.04 2.40 2.10 3hiuA1 GLN 151 HG3 -0.09 0.02 -0.05 -0.04 2.39 2.23 3hiuA1 GLN 151 HE21 -0.10 0.01 -0.04 -0.04 6.97 6.80 3hiuA1 GLN 151 HE22 -0.09 -0.02 -0.05 -0.04 7.69 7.49 3hiuA1 GLU 152 H -0.08 0.31 -0.11 -0.55 8.60 8.17 3hiuA1 GLU 152 HA -0.04 0.02 0.29 -0.75 4.29 3.80 3hiuA1 GLU 152 HB2 -0.07 0.09 0.13 -0.04 2.09 2.20 3hiuA1 GLU 152 HB3 -0.06 0.04 0.03 -0.04 1.99 1.96 3hiuA1 GLU 152 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.26 3hiuA1 GLU 152 HG3 -0.04 -0.00 0.06 -0.04 2.34 2.32 3hiuA1 ALA 153 H -0.05 0.23 -0.40 -0.55 8.40 7.63 3hiuA1 ALA 153 HA 0.01 0.06 0.51 -0.75 4.34 4.17 3hiuA1 ALA 153 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 3hiuA1 ILE 154 H -0.01 0.44 0.02 -0.55 8.25 8.15 3hiuA1 ILE 154 HA 0.15 0.00 0.41 -0.75 4.18 4.00 3hiuA1 ILE 154 HB -0.13 0.15 0.19 -0.04 1.89 2.05 3hiuA1 ILE 154 HG12 -0.32 -0.09 0.06 -0.04 1.49 1.10 3hiuA1 ILE 154 HG13 -0.02 0.15 0.15 -0.04 1.21 1.44 3hiuA1 ILE 154 HG23 -0.62 -0.02 -0.14 -0.04 0.93 0.11 3hiuA1 ILE 154 HD13 -0.07 -0.01 -0.01 -0.04 0.88 0.75 3hiuA1 VAL 155 H -0.02 0.53 -0.12 -0.55 8.24 8.08 3hiuA1 VAL 155 HA 0.02 -0.01 0.44 -0.75 4.13 3.83 3hiuA1 VAL 155 HB -0.01 0.11 0.10 -0.04 2.12 2.28 3hiuA1 VAL 155 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 3hiuA1 VAL 155 HG23 -0.06 0.03 0.01 -0.04 0.95 0.88 3hiuA1 VAL 156 H 0.05 0.50 -0.12 -0.55 8.24 8.12 3hiuA1 VAL 156 HA 0.06 -0.01 0.42 -0.75 4.13 3.86 3hiuA1 VAL 156 HB 0.04 0.09 0.27 -0.04 2.12 2.48 3hiuA1 VAL 156 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 3hiuA1 VAL 156 HG23 0.01 0.02 0.09 -0.04 0.95 1.04 3hiuA1 ALA 157 H 0.14 0.75 0.00 -0.55 8.40 8.75 3hiuA1 ALA 157 HA 0.06 0.01 0.48 -0.75 4.34 4.14 3hiuA1 ALA 157 HB3 0.18 0.00 0.09 -0.04 1.41 1.64 3hiuA1 PHE 158 H 0.34 0.58 -0.16 -0.55 8.34 8.54 3hiuA1 PHE 158 HA 0.14 0.00 0.46 -0.75 4.62 4.46 3hiuA1 PHE 158 HB2 0.17 -0.03 0.14 -0.04 3.15 3.40 3hiuA1 PHE 158 HB3 0.07 0.13 0.23 -0.04 3.06 3.44 3hiuA1 PHE 158 HD2 0.11 -0.00 -0.12 -0.04 7.28 7.23 3hiuA1 PHE 158 HE2 0.06 0.06 -0.05 -0.04 7.38 7.41 3hiuA1 PHE 158 HZ 0.04 0.04 -0.19 -0.04 7.32 7.17 3hiuA1 LEU 159 H 0.25 0.61 -0.08 -0.55 8.37 8.61 3hiuA1 LEU 159 HA 0.10 0.00 0.38 -0.75 4.35 4.08 3hiuA1 LEU 159 HB2 0.09 0.09 0.23 -0.04 1.64 2.00 3hiuA1 LEU 159 HB3 0.06 -0.03 0.00 -0.04 1.64 1.63 3hiuA1 LEU 159 HG 0.19 0.18 0.09 -0.04 1.64 2.05 3hiuA1 LEU 159 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.89 3hiuA1 LEU 159 HD23 0.17 -0.02 -0.00 -0.04 0.89 0.99 3hiuA1 GLU 160 H 0.03 0.63 0.05 -0.55 8.60 8.76 3hiuA1 GLU 160 HA -0.02 -0.01 0.27 -0.75 4.29 3.78 3hiuA1 GLU 160 HB2 -0.00 0.04 0.16 -0.04 2.09 2.25 3hiuA1 GLU 160 HB3 -0.02 -0.04 -0.01 -0.04 1.99 1.88 3hiuA1 GLU 160 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 3hiuA1 GLU 160 HG3 0.02 0.19 0.14 -0.04 2.34 2.65 3hiuA1 ARG 161 H -0.07 0.54 -0.36 -0.55 8.46 8.02 3hiuA1 ARG 161 HA -0.11 -0.05 0.39 -0.75 4.34 3.82 3hiuA1 ARG 161 HB2 -0.12 0.07 0.17 -0.04 1.90 1.98 3hiuA1 ARG 161 HB3 -0.21 0.14 0.19 -0.04 1.80 1.88 3hiuA1 ARG 161 HG2 -0.19 -0.00 -0.08 -0.04 1.67 1.35 3hiuA1 ARG 161 HG3 -0.20 -0.06 0.07 -0.04 1.67 1.44 3hiuA1 ARG 161 HD2 -0.17 0.01 0.00 -0.04 3.22 3.02 3hiuA1 ARG 161 HD3 -0.30 -0.03 -0.01 -0.04 3.22 2.84 3hiuA1 GLU 162 H -0.23 0.60 -0.09 -0.55 8.60 8.34 3hiuA1 GLU 162 HA -0.17 0.01 0.30 -0.75 4.29 3.68 3hiuA1 GLU 162 HB2 -0.24 -0.07 0.13 -0.04 2.09 1.88 3hiuA1 GLU 162 HB3 -0.58 0.14 0.17 -0.04 1.99 1.68 3hiuA1 GLU 162 HG2 -0.10 0.12 0.07 -0.04 2.34 2.38 3hiuA1 GLU 162 HG3 -0.07 -0.03 -0.40 -0.04 2.34 1.79 3hiuA1 GLN 163 H -0.07 0.43 -0.34 -0.55 8.47 7.94 3hiuA1 GLN 163 HA -0.04 0.16 0.93 -0.75 4.36 4.66 3hiuA1 GLN 163 HB2 -0.02 -0.06 0.16 -0.04 2.15 2.19 3hiuA1 GLN 163 HB3 -0.02 -0.03 -0.05 -0.04 2.02 1.87 3hiuA1 GLN 163 HG2 -0.03 0.22 -0.09 -0.04 2.40 2.45 3hiuA1 GLN 163 HG3 -0.02 -0.04 -0.02 -0.04 2.39 2.27 3hiuA1 GLN 163 HE21 0.02 -0.08 -0.08 -0.04 6.97 6.78 3hiuA1 GLN 163 HE22 -0.00 0.09 -0.09 -0.04 7.69 7.65 3hiuA1 LEU 164 H -0.06 0.37 -0.32 -0.55 8.37 7.82 3hiuA1 LEU 164 HA -0.04 0.06 0.21 -0.75 4.35 3.83 3hiuA1 LEU 164 HB2 -0.05 0.07 0.10 -0.04 1.64 1.72 3hiuA1 LEU 164 HB3 -0.04 -0.08 0.08 -0.04 1.64 1.56 3hiuA1 LEU 164 HG -0.07 0.19 0.16 -0.04 1.64 1.89 3hiuA1 LEU 164 HD13 -0.06 -0.03 0.06 -0.04 0.93 0.86 3hiuA1 LEU 164 HD23 -0.04 -0.03 0.00 -0.04 0.89 0.78