============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 22 1.040 33.751 6.415 -24.300 -99.200 -91.000 TRP6 22 1.020 34.137 4.146 -23.691 -99.200 -91.000 TRP 30 1.040 21.721 5.312 -24.486 -99.200 -91.000 TRP6 30 1.020 19.800 4.580 -25.700 -99.200 -91.000 PHE 31 1.000 24.241 7.624 -17.078 -99.200 -91.000 HIS 45 0.900 37.543 1.960 -7.555 -99.200 -91.000 TRP 47 1.040 30.637 9.288 -5.149 -99.200 -91.000 TRP6 47 1.020 28.869 10.796 -5.687 -99.200 -91.000 TRP 74 1.040 27.789 7.621 0.637 -99.200 -91.000 TRP6 74 1.020 29.746 7.229 -0.639 -99.200 -91.000 TYR 100 0.840 28.412 -1.896 -15.883 -99.200 -91.000 PHE 103 1.000 23.553 -4.648 -8.487 -99.200 -91.000 TYR 111 0.840 17.771 0.689 -20.794 -99.200 -91.000 HIS 114 0.900 26.690 -2.807 -28.842 -99.200 -91.000 HIS 124 0.900 38.879 -5.519 -20.739 -99.200 -91.000 PHE 125 1.000 28.370 -5.178 -19.697 -99.200 -91.000 TYR 128 0.840 25.778 -10.154 -22.834 -99.200 -91.000 TRP 133 1.040 21.306 -11.325 -22.300 -99.200 -91.000 TRP6 133 1.020 20.224 -9.868 -20.748 -99.200 -91.000 PHE 137 1.000 16.181 2.089 -29.760 -99.200 -91.000 PHE 140 1.000 26.057 3.808 -37.526 -99.200 -91.000 HIS 141 0.900 22.570 8.387 -33.248 -99.200 -91.000 HIS 149 0.900 36.165 6.791 -30.944 -99.200 -91.000 TYR 151 0.840 27.078 7.860 -31.000 -99.200 -91.000 PHE 153 1.000 22.836 6.038 -28.236 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dauA1 MET 1 HA 0.05 -0.10 0.26 -0.75 4.52 3.97 3dauA1 MET 1 HB2 0.05 -0.07 0.09 -0.04 2.15 2.18 3dauA1 MET 1 HB3 0.03 0.00 0.12 -0.04 2.03 2.15 3dauA1 MET 1 HG2 0.04 0.20 0.11 -0.04 2.63 2.93 3dauA1 MET 1 HG3 0.07 -0.08 -0.35 -0.04 2.56 2.16 3dauA1 MET 1 HE3 0.05 0.00 -0.05 -0.04 2.10 2.05 3dauA1 ILE 2 H 0.09 0.15 0.23 -0.55 8.25 8.17 3dauA1 ILE 2 HA 0.07 0.23 1.07 -0.75 4.18 4.79 3dauA1 ILE 2 HB 0.15 0.16 0.11 -0.04 1.89 2.27 3dauA1 ILE 2 HG12 0.11 -0.02 -0.02 -0.04 1.49 1.53 3dauA1 ILE 2 HG13 0.10 0.04 -0.18 -0.04 1.21 1.12 3dauA1 ILE 2 HG23 0.20 -0.03 -0.21 -0.04 0.93 0.85 3dauA1 ILE 2 HD13 0.23 -0.01 -0.04 -0.04 0.88 1.02 3dauA1 SER 3 H 0.07 0.84 0.42 -0.55 8.46 9.24 3dauA1 SER 3 HA 0.19 0.16 1.06 -0.75 4.49 5.14 3dauA1 SER 3 HB2 0.12 0.06 0.01 -0.04 3.95 4.10 3dauA1 SER 3 HB3 0.40 0.00 -0.08 -0.04 3.93 4.21 3dauA1 LEU 4 H 0.17 0.53 0.40 -0.55 8.37 8.93 3dauA1 LEU 4 HA 0.19 0.20 1.08 -0.75 4.35 5.06 3dauA1 LEU 4 HB2 0.13 -0.01 0.13 -0.04 1.64 1.85 3dauA1 LEU 4 HB3 0.17 -0.01 -0.10 -0.04 1.64 1.66 3dauA1 LEU 4 HG 0.41 -0.03 0.00 -0.04 1.64 1.98 3dauA1 LEU 4 HD13 0.22 0.02 -0.32 -0.04 0.93 0.81 3dauA1 LEU 4 HD23 0.14 -0.00 -0.05 -0.04 0.89 0.94 3dauA1 ILE 5 H 0.23 0.69 0.29 -0.55 8.25 8.92 3dauA1 ILE 5 HA 0.20 0.28 0.98 -0.75 4.18 4.89 3dauA1 ILE 5 HB -0.15 0.03 -0.07 -0.04 1.89 1.66 3dauA1 ILE 5 HG12 0.31 -0.09 -0.21 -0.04 1.49 1.46 3dauA1 ILE 5 HG13 0.29 0.10 0.02 -0.04 1.21 1.58 3dauA1 ILE 5 HG23 0.06 0.01 -0.08 -0.04 0.93 0.87 3dauA1 ILE 5 HD13 -0.39 0.00 -0.13 -0.04 0.88 0.33 3dauA1 ALA 6 H 0.10 0.72 0.36 -0.55 8.40 9.04 3dauA1 ALA 6 HA 0.24 0.12 0.67 -0.75 4.34 4.61 3dauA1 ALA 6 HB3 -0.38 0.01 -0.18 -0.04 1.41 0.81 3dauA1 ALA 7 H 0.18 0.22 0.15 -0.55 8.40 8.41 3dauA1 ALA 7 HA -0.10 0.11 0.98 -0.75 4.34 4.57 3dauA1 ALA 7 HB3 0.09 0.00 0.02 -0.04 1.41 1.49 3dauA1 LEU 8 H -0.27 0.77 0.33 -0.55 8.37 8.66 3dauA1 LEU 8 HA 0.01 0.28 0.87 -0.75 4.35 4.75 3dauA1 LEU 8 HB2 -0.19 -0.04 0.10 -0.04 1.64 1.48 3dauA1 LEU 8 HB3 -0.04 0.08 -0.06 -0.04 1.64 1.58 3dauA1 LEU 8 HG -0.04 0.03 -0.15 -0.04 1.64 1.44 3dauA1 LEU 8 HD13 -0.59 0.01 -0.48 -0.04 0.93 -0.18 3dauA1 LEU 8 HD23 -0.19 -0.01 -0.09 -0.04 0.89 0.56 3dauA1 ALA 9 H 0.03 0.67 0.21 -0.55 8.40 8.76 3dauA1 ALA 9 HA -0.22 0.20 0.85 -0.75 4.34 4.41 3dauA1 ALA 9 HB3 0.02 0.03 0.17 -0.04 1.41 1.58 3dauA1 VAL 10 H -0.04 0.48 0.35 -0.55 8.24 8.49 3dauA1 VAL 10 HA 0.00 -0.02 0.52 -0.75 4.13 3.88 3dauA1 VAL 10 HB 0.00 0.06 0.27 -0.04 2.12 2.41 3dauA1 VAL 10 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 3dauA1 VAL 10 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.89 3dauA1 ASP 11 H 0.03 0.13 0.21 -0.55 8.40 8.22 3dauA1 ASP 11 HA 0.05 0.04 0.36 -0.75 4.63 4.32 3dauA1 ASP 11 HB2 0.05 -0.07 -0.27 -0.04 2.71 2.38 3dauA1 ASP 11 HB3 0.11 0.18 -0.07 -0.04 2.70 2.87 3dauA1 ARG 12 H 0.07 0.22 -0.18 -0.55 8.46 8.02 3dauA1 ARG 12 HA 0.11 0.05 0.23 -0.75 4.34 3.98 3dauA1 ARG 12 HB2 0.23 0.13 -0.06 -0.04 1.90 2.17 3dauA1 ARG 12 HB3 0.24 -0.01 0.13 -0.04 1.80 2.11 3dauA1 ARG 12 HG2 0.08 0.01 -0.08 -0.04 1.67 1.64 3dauA1 ARG 12 HG3 0.08 -0.15 -0.47 -0.04 1.67 1.10 3dauA1 ARG 12 HD2 0.03 -0.07 -0.10 -0.04 3.22 3.04 3dauA1 ARG 12 HD3 0.10 0.04 -0.14 -0.04 3.22 3.18 3dauA1 VAL 13 H 0.13 0.40 -0.52 -0.55 8.24 7.70 3dauA1 VAL 13 HA -0.15 0.06 0.53 -0.75 4.13 3.82 3dauA1 VAL 13 HB 0.14 -0.03 0.06 -0.04 2.12 2.25 3dauA1 VAL 13 HG13 0.08 -0.02 -0.26 -0.04 0.97 0.72 3dauA1 VAL 13 HG23 0.09 0.10 0.06 -0.04 0.95 1.17 3dauA1 ILE 14 H -0.02 0.50 0.51 -0.55 8.25 8.69 3dauA1 ILE 14 HA 0.47 0.29 1.11 -0.75 4.18 5.30 3dauA1 ILE 14 HB 0.30 -0.03 0.11 -0.04 1.89 2.24 3dauA1 ILE 14 HG12 0.16 0.03 -0.45 -0.04 1.49 1.19 3dauA1 ILE 14 HG13 0.13 -0.05 -0.31 -0.04 1.21 0.93 3dauA1 ILE 14 HG23 0.27 0.10 -0.14 -0.04 0.93 1.12 3dauA1 ILE 14 HD13 0.42 -0.04 -0.19 -0.04 0.88 1.03 3dauA1 GLY 15 H -0.07 0.28 0.39 -0.55 8.43 8.49 3dauA1 GLY 15 HA2 -0.22 0.31 0.88 -0.51 4.01 4.46 3dauA1 GLY 15 HA3 -0.08 -0.09 0.29 -0.51 4.01 3.62 3dauA1 MET 16 H -0.16 0.82 0.23 -0.55 8.47 8.81 3dauA1 MET 16 HA -0.07 -0.14 0.72 -0.75 4.52 4.28 3dauA1 MET 16 HB2 -0.07 0.18 0.01 -0.04 2.15 2.23 3dauA1 MET 16 HB3 -0.10 0.04 0.00 -0.04 2.03 1.93 3dauA1 MET 16 HG2 -0.03 0.07 -0.08 -0.04 2.63 2.55 3dauA1 MET 16 HG3 -0.05 0.02 -0.25 -0.04 2.56 2.24 3dauA1 MET 16 HE3 0.00 0.02 -0.10 -0.04 2.10 1.97 3dauA1 GLU 17 H -0.06 0.11 0.12 -0.55 8.60 8.23 3dauA1 GLU 17 HA -0.06 0.03 0.32 -0.75 4.29 3.82 3dauA1 GLU 17 HB2 -0.06 0.12 -0.27 -0.04 2.09 1.84 3dauA1 GLU 17 HB3 -0.05 0.06 0.15 -0.04 1.99 2.11 3dauA1 GLU 17 HG2 -0.04 0.03 0.03 -0.04 2.34 2.32 3dauA1 GLU 17 HG3 -0.04 -0.09 0.00 -0.04 2.34 2.18 3dauA1 ASN 18 H -0.09 -0.03 -0.14 -0.55 8.53 7.72 3dauA1 ASN 18 HA -0.09 -0.09 0.22 -0.75 4.76 4.05 3dauA1 ASN 18 HB2 -0.08 0.11 -0.20 -0.04 2.88 2.67 3dauA1 ASN 18 HB3 -0.06 0.08 0.20 -0.04 2.79 2.96 3dauA1 ASN 18 HD21 -0.43 -0.05 -0.02 -0.04 7.03 6.49 3dauA1 ASN 18 HD22 -0.13 0.08 -0.08 -0.04 7.74 7.57 3dauA1 ALA 19 H -0.13 0.19 -0.38 -0.55 8.40 7.54 3dauA1 ALA 19 HA -0.16 0.15 0.60 -0.75 4.34 4.18 3dauA1 ALA 19 HB3 -0.14 0.05 -0.01 -0.04 1.41 1.27 3dauA1 MET 20 H -0.35 0.25 0.18 -0.55 8.47 8.01 3dauA1 MET 20 HA -0.71 0.16 0.86 -0.75 4.52 4.08 3dauA1 MET 20 HB2 -0.80 0.03 0.16 -0.04 2.15 1.50 3dauA1 MET 20 HB3 -2.38 -0.01 -0.01 -0.04 2.03 -0.40 3dauA1 MET 20 HG2 -0.45 0.28 0.11 -0.04 2.63 2.52 3dauA1 MET 20 HG3 -0.32 -0.11 -0.14 -0.04 2.56 1.95 3dauA1 MET 20 HE3 -0.06 0.00 -0.02 -0.04 2.10 1.98 3dauA1 PRO 21 HA -0.17 0.15 0.46 -0.51 4.44 4.38 3dauA1 PRO 21 HB2 0.05 -0.02 0.12 -0.04 2.28 2.39 3dauA1 PRO 21 HB3 -0.07 0.04 0.01 -0.04 2.02 1.96 3dauA1 PRO 21 HG2 0.17 0.01 -0.15 -0.04 2.03 2.02 3dauA1 PRO 21 HG3 -0.03 0.13 -0.18 -0.04 2.03 1.91 3dauA1 PRO 21 HD2 -0.99 0.15 -0.09 -0.04 3.68 2.71 3dauA1 PRO 21 HD3 -0.35 0.01 -0.04 -0.04 3.65 3.23 3dauA1 TRP 22 H -0.49 0.71 -0.43 -0.55 7.97 7.23 3dauA1 TRP 22 HA 0.09 0.07 0.40 -0.75 4.62 4.43 3dauA1 TRP 22 HB2 0.13 -0.10 -0.07 -0.04 3.23 3.15 3dauA1 TRP 22 HB3 0.05 0.14 -0.19 -0.04 3.23 3.19 3dauA1 TRP 22 HD1 -0.02 -0.14 -0.44 -0.04 7.22 6.57 3dauA1 TRP 22 HE1 -0.03 0.01 -0.13 -0.04 10.20 10.01 3dauA1 TRP 22 HE3 -0.04 0.09 -0.39 -0.04 7.59 7.22 3dauA1 TRP 22 HZ2 -0.01 0.02 -0.03 -0.04 7.44 7.38 3dauA1 TRP 22 HZ3 -0.04 0.02 -0.19 -0.04 7.13 6.88 3dauA1 TRP 22 HH2 -0.01 0.18 0.08 -0.04 7.19 7.40 3dauA1 ASN 23 H 0.30 0.17 -0.01 -0.55 8.53 8.45 3dauA1 ASN 23 HA 0.13 0.14 0.70 -0.75 4.76 4.98 3dauA1 ASN 23 HB2 0.02 0.11 -0.08 -0.04 2.88 2.89 3dauA1 ASN 23 HB3 0.05 -0.03 0.13 -0.04 2.79 2.89 3dauA1 ASN 23 HD21 0.00 0.01 0.01 -0.04 7.03 7.02 3dauA1 ASN 23 HD22 0.01 -0.01 0.02 -0.04 7.74 7.71 3dauA1 LEU 24 H 0.23 0.24 -0.07 -0.55 8.37 8.22 3dauA1 LEU 24 HA -0.02 0.27 0.99 -0.75 4.35 4.83 3dauA1 LEU 24 HB2 -0.05 0.03 0.09 -0.04 1.64 1.67 3dauA1 LEU 24 HB3 -0.34 -0.07 0.04 -0.04 1.64 1.23 3dauA1 LEU 24 HG 0.14 -0.12 -0.43 -0.04 1.64 1.19 3dauA1 LEU 24 HD13 -0.49 0.03 -0.16 -0.04 0.93 0.26 3dauA1 LEU 24 HD23 -0.05 0.07 -0.01 -0.04 0.89 0.86 3dauA1 PRO 25 HA 0.03 0.09 0.51 -0.51 4.44 4.56 3dauA1 PRO 25 HB2 0.01 0.03 -0.03 -0.04 2.28 2.24 3dauA1 PRO 25 HB3 0.02 0.08 0.10 -0.04 2.02 2.17 3dauA1 PRO 25 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 3dauA1 PRO 25 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 3dauA1 PRO 25 HD2 -0.00 0.33 0.29 -0.04 3.68 4.26 3dauA1 PRO 25 HD3 0.02 0.11 -0.16 -0.04 3.65 3.58 3dauA1 ALA 26 H -0.08 0.15 -0.27 -0.55 8.40 7.66 3dauA1 ALA 26 HA 0.05 0.11 0.40 -0.75 4.34 4.15 3dauA1 ALA 26 HB3 -0.11 0.03 -0.03 -0.04 1.41 1.26 3dauA1 ASP 27 H -0.13 0.20 -0.35 -0.55 8.40 7.58 3dauA1 ASP 27 HA 0.31 0.09 0.48 -0.75 4.63 4.75 3dauA1 ASP 27 HB2 -0.17 -0.03 -0.01 -0.04 2.71 2.46 3dauA1 ASP 27 HB3 0.02 0.13 0.08 -0.04 2.70 2.88 3dauA1 LEU 28 H 0.08 0.33 -0.12 -0.55 8.37 8.11 3dauA1 LEU 28 HA 0.15 0.06 0.44 -0.75 4.35 4.25 3dauA1 LEU 28 HB2 0.06 0.09 0.14 -0.04 1.64 1.89 3dauA1 LEU 28 HB3 0.07 0.03 0.04 -0.04 1.64 1.73 3dauA1 LEU 28 HG 0.05 0.01 0.02 -0.04 1.64 1.68 3dauA1 LEU 28 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 3dauA1 LEU 28 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.74 3dauA1 ALA 29 H 0.11 0.35 -0.34 -0.55 8.40 7.98 3dauA1 ALA 29 HA 0.07 0.06 0.31 -0.75 4.34 4.03 3dauA1 ALA 29 HB3 0.08 0.03 0.08 -0.04 1.41 1.55 3dauA1 TRP 30 H 0.26 0.39 -0.21 -0.55 7.97 7.86 3dauA1 TRP 30 HA -0.23 0.03 0.38 -0.75 4.62 4.04 3dauA1 TRP 30 HB2 -0.90 -0.03 0.07 -0.04 3.23 2.33 3dauA1 TRP 30 HB3 -0.19 0.10 0.16 -0.04 3.23 3.26 3dauA1 TRP 30 HD1 0.01 0.03 -0.23 -0.04 7.22 6.99 3dauA1 TRP 30 HE1 0.09 0.01 -0.29 -0.04 10.20 9.96 3dauA1 TRP 30 HE3 -0.61 -0.01 -0.04 -0.04 7.59 6.89 3dauA1 TRP 30 HZ2 0.22 0.04 -0.11 -0.04 7.44 7.55 3dauA1 TRP 30 HZ3 -0.02 0.00 -0.10 -0.04 7.13 6.97 3dauA1 TRP 30 HH2 0.02 0.00 -0.18 -0.04 7.19 6.99 3dauA1 PHE 31 H 0.33 0.54 -0.27 -0.55 8.34 8.39 3dauA1 PHE 31 HA -0.20 0.02 0.29 -0.75 4.62 3.97 3dauA1 PHE 31 HB2 0.11 -0.04 0.00 -0.04 3.15 3.17 3dauA1 PHE 31 HB3 0.03 0.12 0.15 -0.04 3.06 3.32 3dauA1 PHE 31 HD2 0.00 0.01 -0.13 -0.04 7.28 7.12 3dauA1 PHE 31 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.25 3dauA1 PHE 31 HZ -0.02 -0.02 -0.09 -0.04 7.32 7.15 3dauA1 LYS 32 H 0.10 0.53 -0.19 -0.55 8.42 8.31 3dauA1 LYS 32 HA -0.20 0.02 0.33 -0.75 4.32 3.72 3dauA1 LYS 32 HB2 0.09 0.01 0.08 -0.04 1.87 2.01 3dauA1 LYS 32 HB3 -0.00 0.04 0.13 -0.04 1.79 1.92 3dauA1 LYS 32 HG2 -0.07 0.00 -0.16 -0.04 1.46 1.20 3dauA1 LYS 32 HG3 -0.03 0.02 0.00 -0.04 1.46 1.41 3dauA1 LYS 32 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 3dauA1 LYS 32 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 3dauA1 LYS 32 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 3dauA1 LYS 32 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 3dauA1 ARG 33 H -0.17 0.58 -0.13 -0.55 8.46 8.19 3dauA1 ARG 33 HA -0.18 -0.03 0.31 -0.75 4.34 3.69 3dauA1 ASN 34 H -0.60 0.46 -0.36 -0.55 8.53 7.49 3dauA1 ASN 34 HA -0.48 0.13 0.53 -0.75 4.76 4.19 3dauA1 ASN 34 HB2 -1.00 0.06 0.01 -0.04 2.88 1.91 3dauA1 ASN 34 HB3 -1.08 -0.04 0.03 -0.04 2.79 1.66 3dauA1 ASN 34 HD21 -2.34 -0.12 -0.07 -0.04 7.03 4.46 3dauA1 ASN 34 HD22 -2.31 0.26 -0.03 -0.04 7.74 5.63 3dauA1 THR 35 H -0.51 0.31 -0.28 -0.55 8.28 7.25 3dauA1 THR 35 HA -0.40 0.21 0.96 -0.75 4.39 4.41 3dauA1 THR 35 HB -0.41 -0.05 -0.04 -0.04 4.32 3.78 3dauA1 THR 35 HG23 -0.78 -0.03 -0.16 -0.04 1.22 0.21 3dauA1 LEU 36 H -0.27 0.38 -0.03 -0.55 8.37 7.90 3dauA1 LEU 36 HA -0.14 -0.01 0.28 -0.75 4.35 3.72 3dauA1 LEU 36 HB2 -0.15 0.16 0.11 -0.04 1.64 1.72 3dauA1 LEU 36 HB3 -0.13 -0.02 -0.01 -0.04 1.64 1.44 3dauA1 LEU 36 HG -0.08 0.01 0.02 -0.04 1.64 1.55 3dauA1 LEU 36 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.79 3dauA1 LEU 36 HD23 -0.07 -0.03 -0.04 -0.04 0.89 0.70 3dauA1 ASN 37 H -0.09 0.51 0.32 -0.55 8.53 8.72 3dauA1 ASN 37 HA -0.07 0.01 0.43 -0.75 4.76 4.38 3dauA1 ASN 37 HB2 -0.08 0.15 -0.12 -0.04 2.88 2.79 3dauA1 ASN 37 HB3 -0.06 -0.07 0.22 -0.04 2.79 2.83 3dauA1 ASN 37 HD21 -0.05 -0.08 -0.02 -0.04 7.03 6.85 3dauA1 ASN 37 HD22 -0.06 0.04 -0.09 -0.04 7.74 7.59 3dauA1 LYS 38 H -0.12 0.40 -0.08 -0.55 8.42 8.06 3dauA1 LYS 38 HA -0.08 0.13 0.83 -0.75 4.32 4.44 3dauA1 LYS 38 HB2 -0.17 0.05 -0.02 -0.04 1.87 1.69 3dauA1 LYS 38 HB3 -0.11 0.12 0.12 -0.04 1.79 1.87 3dauA1 LYS 38 HG2 -0.10 -0.04 -0.07 -0.04 1.46 1.21 3dauA1 LYS 38 HG3 -0.14 0.15 -0.53 -0.04 1.46 0.89 3dauA1 LYS 38 HD2 -0.24 0.04 -0.06 -0.04 1.69 1.39 3dauA1 LYS 38 HD3 -0.13 -0.08 -0.12 -0.04 1.68 1.31 3dauA1 LYS 38 HE2 -0.11 -0.11 -0.10 -0.04 2.99 2.63 3dauA1 LYS 38 HE3 -0.19 0.07 -0.22 -0.04 2.99 2.60 3dauA1 PRO 39 HA -0.08 0.04 0.80 -0.51 4.44 4.69 3dauA1 PRO 39 HB2 -0.07 -0.01 0.02 -0.04 2.28 2.17 3dauA1 PRO 39 HB3 -0.06 0.00 0.16 -0.04 2.02 2.07 3dauA1 PRO 39 HG2 -0.06 -0.08 0.19 -0.04 2.03 2.04 3dauA1 PRO 39 HG3 -0.04 0.15 0.13 -0.04 2.03 2.22 3dauA1 PRO 39 HD2 -0.07 0.38 0.41 -0.04 3.68 4.36 3dauA1 PRO 39 HD3 -0.06 0.10 0.23 -0.04 3.65 3.88 3dauA1 VAL 40 H -0.09 0.67 0.40 -0.55 8.24 8.67 3dauA1 VAL 40 HA -0.10 0.41 1.09 -0.75 4.13 4.77 3dauA1 VAL 40 HB -0.01 -0.08 -0.01 -0.04 2.12 1.98 3dauA1 VAL 40 HG13 -0.12 0.04 -0.14 -0.04 0.97 0.71 3dauA1 VAL 40 HG23 -0.02 -0.03 0.02 -0.04 0.95 0.87 3dauA1 ILE 41 H -0.14 0.67 0.36 -0.55 8.25 8.59 3dauA1 ILE 41 HA -0.15 0.30 1.06 -0.75 4.18 4.64 3dauA1 ILE 41 HB -0.41 -0.04 0.07 -0.04 1.89 1.47 3dauA1 ILE 41 HG12 -0.11 0.03 -0.14 -0.04 1.49 1.22 3dauA1 ILE 41 HG13 -0.15 0.05 -0.26 -0.04 1.21 0.81 3dauA1 ILE 41 HG23 -0.20 -0.04 -0.17 -0.04 0.93 0.48 3dauA1 ILE 41 HD13 -0.16 -0.00 -0.23 -0.04 0.88 0.45 3dauA1 MET 42 H -0.13 0.69 0.44 -0.55 8.47 8.92 3dauA1 MET 42 HA -0.09 0.27 0.87 -0.75 4.52 4.81 3dauA1 MET 42 HB2 -0.00 -0.06 -0.01 -0.04 2.15 2.04 3dauA1 MET 42 HB3 -0.01 0.05 -0.26 -0.04 2.03 1.77 3dauA1 MET 42 HG2 -0.11 0.11 -0.01 -0.04 2.63 2.58 3dauA1 MET 42 HG3 0.03 0.02 -0.27 -0.04 2.56 2.30 3dauA1 MET 42 HE3 0.02 0.01 -0.15 -0.04 2.10 1.94 3dauA1 GLY 43 H -0.05 0.44 0.53 -0.55 8.43 8.80 3dauA1 GLY 43 HA2 -0.01 0.21 0.84 -0.51 4.01 4.53 3dauA1 GLY 43 HA3 -0.01 -0.16 0.51 -0.51 4.01 3.84 3dauA1 ARG 44 H -0.02 0.26 0.27 -0.55 8.46 8.42 3dauA1 ARG 44 HA 0.16 0.14 0.37 -0.75 4.34 4.26 3dauA1 ARG 44 HB2 0.15 0.21 0.19 -0.04 1.90 2.41 3dauA1 ARG 44 HB3 -0.08 -0.09 0.16 -0.04 1.80 1.75 3dauA1 ARG 44 HG2 0.19 -0.02 -0.17 -0.04 1.67 1.63 3dauA1 ARG 44 HG3 0.46 0.04 0.01 -0.04 1.67 2.14 3dauA1 ARG 44 HD2 0.16 0.05 -0.04 -0.04 3.22 3.34 3dauA1 ARG 44 HD3 0.17 0.03 -0.02 -0.04 3.22 3.37 3dauA1 HIS 45 H -0.16 0.01 -0.10 -0.55 8.41 7.62 3dauA1 HIS 45 HA 0.06 0.17 0.47 -0.75 4.63 4.58 3dauA1 HIS 45 HB2 0.02 -0.15 0.08 -0.04 3.26 3.17 3dauA1 HIS 45 HB3 0.01 0.09 0.00 -0.04 3.20 3.26 3dauA1 HIS 45 HD2 0.04 0.09 -0.01 -0.04 6.97 7.05 3dauA1 HIS 45 HE1 0.03 0.03 0.02 -0.04 7.75 7.80 3dauA1 THR 46 H 0.09 -0.08 -0.23 -0.55 8.28 7.51 3dauA1 THR 46 HA 0.01 0.10 0.37 -0.75 4.39 4.12 3dauA1 THR 46 HB 0.03 0.09 -0.03 -0.04 4.32 4.37 3dauA1 THR 46 HG23 -0.01 0.06 -0.21 -0.04 1.22 1.03 3dauA1 TRP 47 H 0.22 0.50 -0.21 -0.55 7.97 7.93 3dauA1 TRP 47 HA -0.07 0.05 0.31 -0.75 4.62 4.15 3dauA1 TRP 47 HB2 -0.19 0.00 -0.04 -0.04 3.23 2.96 3dauA1 TRP 47 HB3 -0.06 0.06 0.12 -0.04 3.23 3.31 3dauA1 TRP 47 HD1 0.21 0.00 -0.12 -0.04 7.22 7.28 3dauA1 TRP 47 HE1 0.36 -0.01 -0.18 -0.04 10.20 10.33 3dauA1 TRP 47 HE3 -0.12 0.01 -0.10 -0.04 7.59 7.34 3dauA1 TRP 47 HZ2 0.12 -0.01 -0.16 -0.04 7.44 7.35 3dauA1 TRP 47 HZ3 -0.07 0.04 -0.36 -0.04 7.13 6.69 3dauA1 TRP 47 HH2 -0.00 -0.00 -0.31 -0.04 7.19 6.83 3dauA1 GLU 48 H 0.09 0.46 -0.21 -0.55 8.60 8.39 3dauA1 GLU 48 HA -0.42 0.03 0.34 -0.75 4.29 3.48 3dauA1 GLU 48 HB2 0.06 0.05 0.17 -0.04 2.09 2.32 3dauA1 GLU 48 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.97 3dauA1 GLU 48 HG2 0.12 -0.01 -0.00 -0.04 2.34 2.40 3dauA1 GLU 48 HG3 0.26 0.18 0.08 -0.04 2.34 2.82 3dauA1 SER 49 H -0.08 0.32 -0.24 -0.55 8.46 7.92 3dauA1 SER 49 HA -0.11 0.04 0.47 -0.75 4.49 4.13 3dauA1 SER 49 HB2 -0.08 0.08 0.11 -0.04 3.95 4.02 3dauA1 SER 49 HB3 -0.11 -0.07 -0.02 -0.04 3.93 3.70 3dauA1 ILE 50 H -0.22 0.37 -0.20 -0.55 8.25 7.65 3dauA1 ILE 50 HA -0.16 0.02 0.61 -0.75 4.18 3.90 3dauA1 ILE 50 HB -0.21 0.02 0.12 -0.04 1.89 1.78 3dauA1 ILE 50 HG12 -0.11 -0.04 -0.02 -0.04 1.49 1.27 3dauA1 ILE 50 HG13 -0.09 0.16 -0.00 -0.04 1.21 1.24 3dauA1 ILE 50 HG23 -0.07 -0.05 -0.09 -0.04 0.93 0.68 3dauA1 ILE 50 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.74 3dauA1 GLY 51 H -0.73 0.56 0.01 -0.55 8.43 7.72 3dauA1 GLY 51 HA2 -0.48 0.01 0.26 -0.51 4.01 3.30 3dauA1 GLY 51 HA3 -0.27 0.11 0.11 -0.51 4.01 3.45 3dauA1 ARG 52 H -0.37 0.27 -0.38 -0.55 8.46 7.43 3dauA1 ARG 52 HA -0.06 0.05 0.44 -0.75 4.34 4.02 3dauA1 ARG 52 HB2 0.02 0.08 0.01 -0.04 1.90 1.96 3dauA1 ARG 52 HB3 -0.03 0.01 0.08 -0.04 1.80 1.82 3dauA1 ARG 52 HG2 -0.04 -0.05 -0.10 -0.04 1.67 1.43 3dauA1 ARG 52 HG3 -0.11 0.03 -0.23 -0.04 1.67 1.33 3dauA1 ARG 52 HD2 0.00 0.19 -0.30 -0.04 3.22 3.07 3dauA1 ARG 52 HD3 -0.01 -0.07 -0.07 -0.04 3.22 3.03 3dauA1 PRO 53 HA 0.38 -0.01 0.41 -0.51 4.44 4.71 3dauA1 PRO 53 HB2 0.10 0.01 -0.06 -0.04 2.28 2.28 3dauA1 PRO 53 HB3 0.10 0.09 0.02 -0.04 2.02 2.19 3dauA1 PRO 53 HG2 0.13 0.03 0.03 -0.04 2.03 2.18 3dauA1 PRO 53 HG3 0.26 -0.02 -0.05 -0.04 2.03 2.18 3dauA1 PRO 53 HD2 0.12 0.11 0.16 -0.04 3.68 4.03 3dauA1 PRO 53 HD3 0.28 0.09 0.14 -0.04 3.65 4.12 3dauA1 LEU 54 H 0.15 0.07 0.13 -0.55 8.37 8.17 3dauA1 LEU 54 HA 0.07 0.13 0.65 -0.75 4.35 4.45 3dauA1 LEU 54 HB2 0.08 -0.05 0.09 -0.04 1.64 1.72 3dauA1 LEU 54 HB3 0.08 0.10 -0.08 -0.04 1.64 1.69 3dauA1 LEU 54 HG 0.13 -0.00 -0.02 -0.04 1.64 1.72 3dauA1 LEU 54 HD13 0.24 -0.01 -0.07 -0.04 0.93 1.05 3dauA1 LEU 54 HD23 0.14 0.01 -0.04 -0.04 0.89 0.96 3dauA1 PRO 55 HA 0.01 0.01 0.25 -0.51 4.44 4.20 3dauA1 PRO 55 HB2 -0.00 0.01 -0.04 -0.04 2.28 2.21 3dauA1 PRO 55 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 3dauA1 PRO 55 HG2 0.01 0.00 0.07 -0.04 2.03 2.07 3dauA1 PRO 55 HG3 0.02 0.03 0.07 -0.04 2.03 2.10 3dauA1 PRO 55 HD2 0.04 0.04 0.20 -0.04 3.68 3.92 3dauA1 PRO 55 HD3 0.04 0.33 0.26 -0.04 3.65 4.23 3dauA1 GLY 56 H -0.01 0.11 0.16 -0.55 8.43 8.15 3dauA1 GLY 56 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.79 3dauA1 GLY 56 HA3 -0.04 0.08 0.35 -0.51 4.01 3.90 3dauA1 ARG 57 H -0.03 0.30 -0.15 -0.55 8.46 8.03 3dauA1 ARG 57 HA -0.07 0.16 0.79 -0.75 4.34 4.47 3dauA1 ARG 57 HB2 -0.03 0.01 -0.17 -0.04 1.90 1.66 3dauA1 ARG 57 HB3 -0.06 0.02 -0.11 -0.04 1.80 1.60 3dauA1 ARG 57 HG2 -0.13 0.43 0.02 -0.04 1.67 1.95 3dauA1 ARG 57 HG3 -0.10 -0.16 -0.33 -0.04 1.67 1.04 3dauA1 ARG 57 HD2 -0.10 -0.09 -0.19 -0.04 3.22 2.79 3dauA1 ARG 57 HD3 -0.22 -0.05 -0.52 -0.04 3.22 2.39 3dauA1 LYS 58 H -0.06 0.21 -0.00 -0.55 8.42 8.01 3dauA1 LYS 58 HA -0.06 0.06 0.70 -0.75 4.32 4.26 3dauA1 LYS 58 HB2 -0.05 0.02 0.08 -0.04 1.87 1.88 3dauA1 LYS 58 HB3 -0.07 -0.02 0.16 -0.04 1.79 1.82 3dauA1 LYS 58 HG2 -0.09 -0.02 -0.32 -0.04 1.46 0.99 3dauA1 LYS 58 HG3 -0.07 -0.04 0.04 -0.04 1.46 1.35 3dauA1 LYS 58 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.57 3dauA1 LYS 58 HD3 -0.05 0.12 -0.02 -0.04 1.68 1.68 3dauA1 LYS 58 HE2 -0.07 -0.06 -0.07 -0.04 2.99 2.75 3dauA1 LYS 58 HE3 -0.05 -0.07 -0.02 -0.04 2.99 2.80 3dauA1 ASN 59 H -0.10 0.17 0.23 -0.55 8.53 8.27 3dauA1 ASN 59 HA -0.11 0.20 0.76 -0.75 4.76 4.86 3dauA1 ASN 59 HB2 -0.19 -0.05 0.23 -0.04 2.88 2.82 3dauA1 ASN 59 HB3 -0.25 -0.03 -0.03 -0.04 2.79 2.44 3dauA1 ASN 59 HD21 0.02 0.32 0.09 -0.04 7.03 7.42 3dauA1 ASN 59 HD22 -0.04 0.08 -0.10 -0.04 7.74 7.64 3dauA1 ILE 60 H -0.18 0.78 0.39 -0.55 8.25 8.69 3dauA1 ILE 60 HA -0.29 0.24 0.94 -0.75 4.18 4.32 3dauA1 ILE 60 HB -0.14 0.08 0.13 -0.04 1.89 1.92 3dauA1 ILE 60 HG12 -0.11 -0.02 -0.15 -0.04 1.49 1.17 3dauA1 ILE 60 HG13 -0.13 -0.09 -0.59 -0.04 1.21 0.36 3dauA1 ILE 60 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.61 3dauA1 ILE 60 HD13 -0.07 0.06 -0.26 -0.04 0.88 0.57 3dauA1 ILE 61 H -0.56 0.79 0.38 -0.55 8.25 8.32 3dauA1 ILE 61 HA -0.34 0.25 0.99 -0.75 4.18 4.33 3dauA1 ILE 61 HB -1.56 -0.05 0.06 -0.04 1.89 0.30 3dauA1 ILE 61 HG12 -2.18 0.02 -0.17 -0.04 1.49 -0.89 3dauA1 ILE 61 HG13 -2.04 -0.04 -0.15 -0.04 1.21 -1.06 3dauA1 ILE 61 HG23 -0.53 0.01 -0.27 -0.04 0.93 0.09 3dauA1 ILE 61 HD13 -0.79 -0.01 -0.40 -0.04 0.88 -0.37 3dauA1 LEU 62 H -0.10 0.65 0.35 -0.55 8.37 8.72 3dauA1 LEU 62 HA 0.02 0.28 0.74 -0.75 4.35 4.63 3dauA1 LEU 62 HB2 0.01 -0.06 0.14 -0.04 1.64 1.69 3dauA1 LEU 62 HB3 0.04 -0.06 -0.11 -0.04 1.64 1.48 3dauA1 LEU 62 HG 0.03 0.05 -0.17 -0.04 1.64 1.51 3dauA1 LEU 62 HD13 0.19 -0.01 -0.17 -0.04 0.93 0.90 3dauA1 LEU 62 HD23 0.07 0.04 -0.38 -0.04 0.89 0.58 3dauA1 SER 63 H 0.12 0.84 0.38 -0.55 8.46 9.25 3dauA1 SER 63 HA 0.08 -0.07 0.47 -0.75 4.49 4.21 3dauA1 SER 63 HB2 0.33 0.04 -0.03 -0.04 3.95 4.24 3dauA1 SER 63 HB3 0.35 0.15 -0.06 -0.04 3.93 4.33 3dauA1 SER 64 H 0.04 0.08 0.13 -0.55 8.46 8.17 3dauA1 SER 64 HA 0.03 0.17 0.80 -0.75 4.49 4.74 3dauA1 SER 64 HB2 0.01 0.04 0.15 -0.04 3.95 4.11 3dauA1 SER 64 HB3 0.02 -0.02 0.14 -0.04 3.93 4.02 3dauA1 GLN 65 H 0.02 -0.02 -0.25 -0.55 8.47 7.67 3dauA1 GLN 65 HA -0.03 0.20 0.71 -0.75 4.36 4.47 3dauA1 PRO 66 HA -0.16 0.03 0.37 -0.51 4.44 4.17 3dauA1 PRO 66 HB2 -0.18 0.08 -0.03 -0.04 2.28 2.10 3dauA1 PRO 66 HB3 -0.14 0.02 0.08 -0.04 2.02 1.94 3dauA1 PRO 66 HG2 -0.08 0.03 0.06 -0.04 2.03 2.00 3dauA1 PRO 66 HG3 -0.07 0.04 0.07 -0.04 2.03 2.02 3dauA1 PRO 66 HD2 -0.09 0.08 0.15 -0.04 3.68 3.77 3dauA1 PRO 66 HD3 -0.06 0.12 0.20 -0.04 3.65 3.87 3dauA1 GLY 67 H -0.45 0.07 0.12 -0.55 8.43 7.63 3dauA1 GLY 67 HA2 -2.56 0.06 0.31 -0.51 4.01 1.31 3dauA1 GLY 67 HA3 -2.05 0.02 0.29 -0.51 4.01 1.76 3dauA1 THR 68 H -1.57 0.11 0.06 -0.55 8.28 6.34 3dauA1 THR 68 HA -0.24 0.23 0.87 -0.75 4.39 4.50 3dauA1 THR 68 HB -0.01 0.00 0.17 -0.04 4.32 4.43 3dauA1 THR 68 HG23 -0.22 0.04 -0.20 -0.04 1.22 0.80 3dauA1 ASP 69 H 0.04 0.15 -0.10 -0.55 8.40 7.94 3dauA1 ASP 69 HA 0.21 0.12 0.45 -0.75 4.63 4.66 3dauA1 ASP 69 HB2 0.67 0.12 -0.14 -0.04 2.71 3.33 3dauA1 ASP 69 HB3 0.50 -0.03 0.06 -0.04 2.70 3.18 3dauA1 ASP 70 H 0.12 0.20 0.05 -0.55 8.40 8.23 3dauA1 ASP 70 HA 0.12 0.12 0.24 -0.75 4.63 4.36 3dauA1 ASP 70 HB2 0.06 0.00 0.06 -0.04 2.71 2.79 3dauA1 ASP 70 HB3 0.05 0.05 0.10 -0.04 2.70 2.86 3dauA1 ARG 71 H 0.14 -0.02 -0.53 -0.55 8.46 7.50 3dauA1 ARG 71 HA 0.05 0.15 0.53 -0.75 4.34 4.31 3dauA1 ARG 71 HB2 0.14 -0.01 -0.03 -0.04 1.90 1.96 3dauA1 ARG 71 HB3 0.07 0.03 0.09 -0.04 1.80 1.95 3dauA1 ARG 71 HG2 0.06 0.04 -0.02 -0.04 1.67 1.71 3dauA1 ARG 71 HG3 0.10 -0.13 -0.04 -0.04 1.67 1.56 3dauA1 ARG 71 HD2 0.09 0.04 0.02 -0.04 3.22 3.32 3dauA1 ARG 71 HD3 0.08 -0.00 0.01 -0.04 3.22 3.26 3dauA1 VAL 72 H 0.03 0.30 -0.19 -0.55 8.24 7.82 3dauA1 VAL 72 HA -0.18 0.21 0.94 -0.75 4.13 4.35 3dauA1 VAL 72 HB -0.67 0.13 0.07 -0.04 2.12 1.60 3dauA1 VAL 72 HG13 -0.31 -0.02 -0.19 -0.04 0.97 0.41 3dauA1 VAL 72 HG23 -1.19 -0.03 -0.16 -0.04 0.95 -0.47 3dauA1 THR 73 H -0.34 0.67 0.33 -0.55 8.28 8.39 3dauA1 THR 73 HA -0.05 0.09 0.79 -0.75 4.39 4.46 3dauA1 THR 73 HB -0.18 0.09 0.21 -0.04 4.32 4.40 3dauA1 THR 73 HG23 -0.05 -0.01 -0.12 -0.04 1.22 0.99 3dauA1 TRP 74 H 0.20 0.18 0.21 -0.55 7.97 8.02 3dauA1 TRP 74 HA -0.15 0.27 1.01 -0.75 4.62 5.00 3dauA1 TRP 74 HB2 -0.09 -0.04 0.13 -0.04 3.23 3.19 3dauA1 TRP 74 HB3 -0.09 0.07 0.00 -0.04 3.23 3.17 3dauA1 TRP 74 HD1 -0.13 0.17 -0.02 -0.04 7.22 7.19 3dauA1 TRP 74 HE1 -0.20 0.43 0.07 -0.04 10.20 10.46 3dauA1 TRP 74 HE3 -0.12 0.11 -0.14 -0.04 7.59 7.39 3dauA1 TRP 74 HZ2 -0.17 0.08 -0.13 -0.04 7.44 7.18 3dauA1 TRP 74 HZ3 -0.07 -0.03 -0.14 -0.04 7.13 6.85 3dauA1 TRP 74 HH2 0.06 0.05 -0.10 -0.04 7.19 7.16 3dauA1 VAL 75 H 0.09 0.66 0.39 -0.55 8.24 8.84 3dauA1 VAL 75 HA 0.06 0.20 0.93 -0.75 4.13 4.57 3dauA1 VAL 75 HB 0.03 -0.21 -0.10 -0.04 2.12 1.79 3dauA1 VAL 75 HG13 -0.00 0.05 -0.39 -0.04 0.97 0.59 3dauA1 VAL 75 HG23 -0.01 -0.00 -0.25 -0.04 0.95 0.65 3dauA1 LYS 76 H 0.04 0.11 0.16 -0.55 8.42 8.17 3dauA1 LYS 76 HA 0.05 0.36 0.72 -0.75 4.32 4.70 3dauA1 LYS 76 HB2 0.03 -0.04 0.07 -0.04 1.87 1.88 3dauA1 LYS 76 HB3 0.02 -0.00 0.17 -0.04 1.79 1.94 3dauA1 LYS 76 HG2 0.04 0.28 -0.13 -0.04 1.46 1.62 3dauA1 LYS 76 HG3 0.04 -0.07 -0.14 -0.04 1.46 1.26 3dauA1 LYS 76 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 3dauA1 LYS 76 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 3dauA1 LYS 76 HE2 0.00 0.06 -0.34 -0.04 2.99 2.67 3dauA1 LYS 76 HE3 -0.00 -0.05 -0.11 -0.04 2.99 2.79 3dauA1 SER 77 H 0.04 0.16 -0.00 -0.55 8.46 8.11 3dauA1 SER 77 HA 0.02 0.18 0.49 -0.75 4.49 4.43 3dauA1 SER 77 HB2 0.00 0.01 0.15 -0.04 3.95 4.07 3dauA1 SER 77 HB3 0.01 0.21 -0.23 -0.04 3.93 3.88 3dauA1 VAL 78 H -0.02 0.24 0.12 -0.55 8.24 8.04 3dauA1 VAL 78 HA 0.08 0.11 0.40 -0.75 4.13 3.97 3dauA1 VAL 78 HB -0.13 -0.01 0.13 -0.04 2.12 2.07 3dauA1 VAL 78 HG13 -0.39 0.05 -0.15 -0.04 0.97 0.44 3dauA1 VAL 78 HG23 -0.23 0.02 0.00 -0.04 0.95 0.71 3dauA1 ASP 79 H -0.01 0.09 -0.10 -0.55 8.40 7.83 3dauA1 ASP 79 HA 0.02 0.17 0.33 -0.75 4.63 4.39 3dauA1 ASP 79 HB2 0.00 -0.06 0.05 -0.04 2.71 2.66 3dauA1 ASP 79 HB3 0.01 0.08 -0.03 -0.04 2.70 2.72 3dauA1 GLU 80 H 0.02 -0.03 -0.35 -0.55 8.60 7.70 3dauA1 GLU 80 HA 0.02 0.12 0.41 -0.75 4.29 4.09 3dauA1 GLU 80 HB2 0.03 -0.10 0.09 -0.04 2.09 2.06 3dauA1 GLU 80 HB3 0.02 0.08 -0.03 -0.04 1.99 2.03 3dauA1 GLU 80 HG2 0.02 0.10 0.01 -0.04 2.34 2.42 3dauA1 GLU 80 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 3dauA1 ALA 81 H 0.07 0.45 -0.22 -0.55 8.40 8.15 3dauA1 ALA 81 HA 0.01 0.04 0.35 -0.75 4.34 3.99 3dauA1 ALA 81 HB3 0.13 0.02 -0.00 -0.04 1.41 1.52 3dauA1 ILE 82 H 0.11 0.42 -0.18 -0.55 8.25 8.05 3dauA1 ILE 82 HA 0.08 0.08 0.33 -0.75 4.18 3.91 3dauA1 ILE 82 HB 0.07 0.01 0.11 -0.04 1.89 2.05 3dauA1 ILE 82 HG12 0.25 0.04 -0.03 -0.04 1.49 1.71 3dauA1 ILE 82 HG13 0.31 -0.03 0.00 -0.04 1.21 1.46 3dauA1 ILE 82 HG23 0.06 0.01 -0.13 -0.04 0.93 0.84 3dauA1 ILE 82 HD13 0.10 -0.02 -0.08 -0.04 0.88 0.83 3dauA1 ALA 83 H 0.03 0.46 -0.15 -0.55 8.40 8.20 3dauA1 ALA 83 HA 0.01 0.06 0.39 -0.75 4.34 4.04 3dauA1 ALA 83 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 3dauA1 ALA 84 H 0.01 0.40 -0.42 -0.55 8.40 7.85 3dauA1 ALA 84 HA -0.01 -0.01 0.28 -0.75 4.34 3.85 3dauA1 ALA 84 HB3 -0.03 0.00 0.04 -0.04 1.41 1.39 3dauA1 CYS 85 H -0.00 0.39 -0.66 -0.55 8.50 7.69 3dauA1 CYS 85 HA -0.03 -0.01 0.41 -0.75 4.58 4.20 3dauA1 CYS 85 HB2 -0.00 0.24 0.09 -0.04 2.97 3.26 3dauA1 CYS 85 HB3 -0.02 -0.03 0.04 -0.04 2.97 2.92 3dauA1 GLY 86 H -0.01 0.34 -0.27 -0.55 8.43 7.95 3dauA1 GLY 86 HA2 -0.00 -0.01 0.27 -0.51 4.01 3.76 3dauA1 GLY 86 HA3 -0.01 -0.00 0.36 -0.51 4.01 3.85 3dauA1 ASP 87 H -0.01 0.10 0.10 -0.55 8.40 8.04 3dauA1 VAL 88 H -0.01 0.36 0.08 -0.55 8.24 8.13 3dauA1 VAL 88 HA -0.02 0.14 0.81 -0.75 4.13 4.31 3dauA1 VAL 88 HB -0.03 0.00 0.11 -0.04 2.12 2.17 3dauA1 VAL 88 HG13 -0.03 -0.00 -0.12 -0.04 0.97 0.78 3dauA1 VAL 88 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.71 3dauA1 PRO 89 HA -0.00 0.06 0.54 -0.51 4.44 4.53 3dauA1 PRO 89 HB2 -0.02 0.07 0.02 -0.04 2.28 2.31 3dauA1 PRO 89 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 3dauA1 PRO 89 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 3dauA1 PRO 89 HG3 -0.01 -0.02 0.08 -0.04 2.03 2.04 3dauA1 PRO 89 HD2 -0.03 0.17 0.24 -0.04 3.68 4.03 3dauA1 PRO 89 HD3 -0.02 0.10 0.23 -0.04 3.65 3.93 3dauA1 GLU 90 H -0.02 0.12 -0.23 -0.55 8.60 7.92 3dauA1 GLU 90 HA 0.01 0.39 0.88 -0.75 4.29 4.81 3dauA1 GLU 90 HB2 0.00 -0.02 -0.35 -0.04 2.09 1.68 3dauA1 GLU 90 HB3 -0.03 -0.02 -0.04 -0.04 1.99 1.85 3dauA1 GLU 90 HG2 -0.01 0.02 -0.35 -0.04 2.34 1.96 3dauA1 GLU 90 HG3 0.05 0.02 -0.11 -0.04 2.34 2.26 3dauA1 ILE 91 H 0.01 0.74 0.38 -0.55 8.25 8.84 3dauA1 ILE 91 HA -0.05 0.19 0.93 -0.75 4.18 4.49 3dauA1 ILE 91 HB 0.01 -0.05 0.23 -0.04 1.89 2.03 3dauA1 ILE 91 HG12 -0.02 0.02 -0.02 -0.04 1.49 1.43 3dauA1 ILE 91 HG13 0.00 0.09 -0.10 -0.04 1.21 1.16 3dauA1 ILE 91 HG23 -0.08 -0.04 -0.20 -0.04 0.93 0.57 3dauA1 ILE 91 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.83 3dauA1 MET 92 H -0.10 0.70 0.29 -0.55 8.47 8.82 3dauA1 MET 92 HA -0.06 0.20 0.98 -0.75 4.52 4.88 3dauA1 MET 92 HB2 -0.16 0.03 0.12 -0.04 2.15 2.10 3dauA1 MET 92 HB3 -0.18 -0.08 -0.13 -0.04 2.03 1.60 3dauA1 MET 92 HG2 -0.16 0.04 -0.17 -0.04 2.63 2.30 3dauA1 MET 92 HG3 -0.29 0.08 -0.02 -0.04 2.56 2.29 3dauA1 MET 92 HE3 -0.73 -0.04 -0.21 -0.04 2.10 1.08 3dauA1 VAL 93 H -0.01 0.75 0.41 -0.55 8.24 8.84 3dauA1 VAL 93 HA -0.18 0.13 0.96 -0.75 4.13 4.28 3dauA1 VAL 93 HB 0.05 0.03 0.22 -0.04 2.12 2.37 3dauA1 VAL 93 HG13 -0.13 -0.04 -0.12 -0.04 0.97 0.64 3dauA1 VAL 93 HG23 -0.55 0.02 -0.11 -0.04 0.95 0.27 3dauA1 ILE 94 H -0.05 0.67 0.40 -0.55 8.25 8.72 3dauA1 ILE 94 HA 0.27 0.33 0.89 -0.75 4.18 4.91 3dauA1 ILE 94 HB 0.35 -0.03 0.13 -0.04 1.89 2.30 3dauA1 ILE 94 HG12 0.03 0.10 -0.16 -0.04 1.49 1.43 3dauA1 ILE 94 HG13 0.03 -0.08 -0.16 -0.04 1.21 0.96 3dauA1 ILE 94 HG23 0.13 0.04 -0.21 -0.04 0.93 0.85 3dauA1 ILE 94 HD13 0.19 -0.01 -0.11 -0.04 0.88 0.91 3dauA1 GLY 95 H -0.27 0.07 0.01 -0.55 8.43 7.70 3dauA1 GLY 95 HA2 -1.54 0.08 0.35 -0.51 4.01 2.39 3dauA1 GLY 95 HA3 -0.34 0.23 0.91 -0.51 4.01 4.30 3dauA1 GLY 96 H -0.09 -0.12 0.16 -0.55 8.43 7.83 3dauA1 GLY 96 HA2 -0.19 0.29 0.33 -0.51 4.01 3.93 3dauA1 GLY 96 HA3 -0.04 0.02 0.35 -0.51 4.01 3.84 3dauA1 GLY 97 H 0.06 0.18 0.11 -0.55 8.43 8.24 3dauA1 GLY 97 HA2 0.28 0.20 0.29 -0.51 4.01 4.27 3dauA1 GLY 97 HA3 0.14 0.12 0.35 -0.51 4.01 4.11 3dauA1 ARG 98 H 0.06 0.02 -0.07 -0.55 8.46 7.92 3dauA1 ARG 98 HA 0.06 0.16 0.43 -0.75 4.34 4.24 3dauA1 ARG 98 HB2 0.07 0.07 0.11 -0.04 1.90 2.11 3dauA1 ARG 98 HB3 0.07 -0.14 0.10 -0.04 1.80 1.78 3dauA1 ARG 98 HG2 0.05 -0.03 -0.05 -0.04 1.67 1.61 3dauA1 ARG 98 HG3 0.05 0.04 -0.32 -0.04 1.67 1.40 3dauA1 ARG 98 HD2 0.04 0.04 0.05 -0.04 3.22 3.31 3dauA1 ARG 98 HD3 0.05 0.02 0.02 -0.04 3.22 3.27 3dauA1 VAL 99 H -0.00 -0.07 -0.35 -0.55 8.24 7.27 3dauA1 VAL 99 HA 0.17 0.08 0.50 -0.75 4.13 4.12 3dauA1 VAL 99 HB -0.14 -0.05 -0.44 -0.04 2.12 1.45 3dauA1 VAL 99 HG13 0.04 0.05 -0.23 -0.04 0.97 0.79 3dauA1 VAL 99 HG23 0.03 -0.03 -0.08 -0.04 0.95 0.84 3dauA1 TYR 100 H -0.07 0.63 -0.05 -0.55 8.29 8.26 3dauA1 TYR 100 HA 0.12 0.05 0.42 -0.75 4.56 4.40 3dauA1 TYR 100 HB2 -0.06 0.07 0.13 -0.04 3.06 3.16 3dauA1 TYR 100 HB3 -0.28 0.04 -0.03 -0.04 2.98 2.67 3dauA1 TYR 100 HD2 0.17 -0.03 -0.13 -0.04 7.15 7.12 3dauA1 TYR 100 HE2 0.22 0.13 -0.12 -0.04 6.85 7.04 3dauA1 GLU 101 H 0.12 0.44 -0.22 -0.55 8.60 8.40 3dauA1 GLU 101 HA 0.02 0.04 0.39 -0.75 4.29 3.99 3dauA1 GLU 101 HB2 0.06 0.11 0.16 -0.04 2.09 2.38 3dauA1 GLU 101 HB3 0.04 -0.02 0.02 -0.04 1.99 1.98 3dauA1 GLU 101 HG2 0.03 -0.02 0.06 -0.04 2.34 2.37 3dauA1 GLU 101 HG3 0.05 0.10 0.12 -0.04 2.34 2.57 3dauA1 GLN 102 H 0.10 0.26 -0.29 -0.55 8.47 7.99 3dauA1 GLN 102 HA -0.04 0.07 0.43 -0.75 4.36 4.07 3dauA1 GLN 102 HB2 -0.04 0.05 0.10 -0.04 2.15 2.22 3dauA1 GLN 102 HB3 -0.22 -0.07 0.04 -0.04 2.02 1.72 3dauA1 GLN 102 HG2 -0.03 -0.02 0.01 -0.04 2.40 2.32 3dauA1 GLN 102 HG3 0.02 0.11 0.07 -0.04 2.39 2.56 3dauA1 GLN 102 HE21 0.06 -0.13 -0.15 -0.04 6.97 6.71 3dauA1 GLN 102 HE22 0.07 0.37 -0.27 -0.04 7.69 7.82 3dauA1 PHE 103 H 0.29 0.38 -0.13 -0.55 8.34 8.33 3dauA1 PHE 103 HA 0.06 0.12 0.66 -0.75 4.62 4.70 3dauA1 PHE 103 HB2 0.11 0.05 0.04 -0.04 3.15 3.32 3dauA1 PHE 103 HB3 0.10 0.02 -0.06 -0.04 3.06 3.07 3dauA1 PHE 103 HD2 0.05 0.13 -0.03 -0.04 7.28 7.38 3dauA1 PHE 103 HE2 0.01 -0.03 -0.09 -0.04 7.38 7.23 3dauA1 PHE 103 HZ 0.00 -0.04 -0.05 -0.04 7.32 7.19 3dauA1 LEU 104 H 0.16 0.59 -0.07 -0.55 8.37 8.50 3dauA1 LEU 104 HA 0.16 -0.01 0.33 -0.75 4.35 4.07 3dauA1 LEU 104 HB2 -0.02 0.01 0.07 -0.04 1.64 1.66 3dauA1 LEU 104 HB3 0.05 0.07 0.08 -0.04 1.64 1.81 3dauA1 LEU 104 HG 0.15 0.01 -0.24 -0.04 1.64 1.52 3dauA1 LEU 104 HD13 -0.10 -0.02 -0.07 -0.04 0.93 0.71 3dauA1 LEU 104 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 3dauA1 PRO 105 HA 0.12 0.08 0.37 -0.51 4.44 4.51 3dauA1 PRO 105 HB2 0.03 0.02 -0.07 -0.04 2.28 2.22 3dauA1 PRO 105 HB3 0.05 -0.03 0.08 -0.04 2.02 2.08 3dauA1 PRO 105 HG2 0.02 0.03 0.03 -0.04 2.03 2.07 3dauA1 PRO 105 HG3 0.05 -0.02 0.04 -0.04 2.03 2.06 3dauA1 PRO 105 HD2 0.04 0.20 -0.49 -0.04 3.68 3.39 3dauA1 PRO 105 HD3 0.07 0.15 -0.00 -0.04 3.65 3.82 3dauA1 LYS 106 H 0.11 0.32 -0.45 -0.55 8.42 7.84 3dauA1 LYS 106 HA 0.07 0.09 0.70 -0.75 4.32 4.42 3dauA1 LYS 106 HB2 0.18 0.11 0.02 -0.04 1.87 2.13 3dauA1 LYS 106 HB3 0.11 -0.06 0.09 -0.04 1.79 1.88 3dauA1 LYS 106 HG2 -0.00 -0.02 -0.05 -0.04 1.46 1.35 3dauA1 LYS 106 HG3 -0.04 0.08 0.01 -0.04 1.46 1.46 3dauA1 LYS 106 HD2 -0.15 -0.02 -0.03 -0.04 1.69 1.46 3dauA1 LYS 106 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 3dauA1 LYS 106 HE2 -0.23 0.09 -0.01 -0.04 2.99 2.79 3dauA1 LYS 106 HE3 -0.18 -0.13 -0.06 -0.04 2.99 2.58 3dauA1 ALA 107 H 0.20 0.39 -0.19 -0.55 8.40 8.26 3dauA1 ALA 107 HA 0.19 0.11 0.65 -0.75 4.34 4.53 3dauA1 ALA 107 HB3 0.27 -0.01 -0.01 -0.04 1.41 1.63 3dauA1 GLN 108 H 0.17 0.63 0.45 -0.55 8.47 9.18 3dauA1 GLN 108 HA 0.04 0.17 0.96 -0.75 4.36 4.78 3dauA1 LYS 109 H 0.28 0.28 0.28 -0.55 8.42 8.71 3dauA1 LYS 109 HA 0.32 0.28 1.04 -0.75 4.32 5.21 3dauA1 LYS 109 HB2 0.11 0.01 -0.18 -0.04 1.87 1.76 3dauA1 LYS 109 HB3 0.16 -0.05 0.04 -0.04 1.79 1.90 3dauA1 LYS 109 HG2 -0.37 -0.04 -0.16 -0.04 1.46 0.85 3dauA1 LYS 109 HG3 -0.08 0.12 0.09 -0.04 1.46 1.55 3dauA1 LYS 109 HD2 0.00 0.00 -0.06 -0.04 1.69 1.59 3dauA1 LYS 109 HD3 0.07 0.02 -0.09 -0.04 1.68 1.64 3dauA1 LYS 109 HE2 -0.65 -0.01 -0.09 -0.04 2.99 2.20 3dauA1 LYS 109 HE3 -0.18 -0.04 -0.09 -0.04 2.99 2.65 3dauA1 LEU 110 H 0.03 0.62 0.36 -0.55 8.37 8.84 3dauA1 LEU 110 HA 0.04 0.26 1.05 -0.75 4.35 4.94 3dauA1 LEU 110 HB2 -0.27 -0.11 0.02 -0.04 1.64 1.24 3dauA1 LEU 110 HB3 -0.23 0.01 -0.12 -0.04 1.64 1.26 3dauA1 LEU 110 HG -1.16 -0.01 -0.33 -0.04 1.64 0.10 3dauA1 LEU 110 HD13 -1.44 -0.01 -0.18 -0.04 0.93 -0.74 3dauA1 LEU 110 HD23 -0.25 0.03 -0.09 -0.04 0.89 0.54 3dauA1 TYR 111 H 0.30 0.76 0.36 -0.55 8.29 9.16 3dauA1 TYR 111 HA 0.23 0.22 1.10 -0.75 4.56 5.36 3dauA1 TYR 111 HB2 0.10 -0.07 0.29 -0.04 3.06 3.34 3dauA1 TYR 111 HB3 0.32 -0.02 0.05 -0.04 2.98 3.29 3dauA1 TYR 111 HD2 -0.10 0.03 -0.11 -0.04 7.15 6.93 3dauA1 TYR 111 HE2 -0.15 -0.00 -0.11 -0.04 6.85 6.55 3dauA1 LEU 112 H 0.19 0.76 0.35 -0.55 8.37 9.12 3dauA1 LEU 112 HA -0.08 0.34 1.03 -0.75 4.35 4.88 3dauA1 LEU 112 HB2 -0.27 -0.04 0.00 -0.04 1.64 1.29 3dauA1 LEU 112 HB3 -0.57 -0.01 -0.10 -0.04 1.64 0.92 3dauA1 LEU 112 HG -0.13 -0.02 -0.33 -0.04 1.64 1.12 3dauA1 LEU 112 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.66 3dauA1 LEU 112 HD23 -0.45 0.04 -0.23 -0.04 0.89 0.21 3dauA1 THR 113 H -0.11 0.56 0.41 -0.55 8.28 8.58 3dauA1 THR 113 HA -0.14 0.23 0.93 -0.75 4.39 4.66 3dauA1 THR 113 HB -0.09 -0.10 0.20 -0.04 4.32 4.29 3dauA1 THR 113 HG23 -0.23 -0.02 -0.27 -0.04 1.22 0.66 3dauA1 HIS 114 H -0.15 0.75 0.18 -0.55 8.41 8.65 3dauA1 HIS 114 HA -0.16 0.26 0.82 -0.75 4.63 4.81 3dauA1 HIS 114 HB2 -0.11 -0.07 0.22 -0.04 3.26 3.26 3dauA1 HIS 114 HB3 -0.10 -0.00 0.00 -0.04 3.20 3.06 3dauA1 HIS 114 HD2 -0.06 0.11 -0.10 -0.04 6.97 6.87 3dauA1 HIS 114 HE1 -0.05 0.01 -0.11 -0.04 7.75 7.55 3dauA1 ILE 115 H -0.23 0.86 0.32 -0.55 8.25 8.64 3dauA1 ILE 115 HA -0.17 0.17 0.82 -0.75 4.18 4.25 3dauA1 ILE 115 HB -0.62 -0.02 -0.03 -0.04 1.89 1.17 3dauA1 ILE 115 HG12 -0.52 -0.02 -0.23 -0.04 1.49 0.68 3dauA1 ILE 115 HG13 -0.52 0.09 -0.33 -0.04 1.21 0.41 3dauA1 ILE 115 HG23 -0.43 -0.01 -0.28 -0.04 0.93 0.16 3dauA1 ILE 115 HD13 -1.78 -0.01 -0.24 -0.04 0.88 -1.20 3dauA1 ASP 116 H -0.07 0.74 0.14 -0.55 8.40 8.66 3dauA1 ASP 116 HA -0.07 0.08 0.53 -0.75 4.63 4.41 3dauA1 ASP 116 HB2 0.02 -0.06 0.26 -0.04 2.71 2.89 3dauA1 ASP 116 HB3 0.00 -0.02 0.14 -0.04 2.70 2.78 3dauA1 ALA 117 H -0.18 0.50 0.06 -0.55 8.40 8.23 3dauA1 ALA 117 HA -0.29 0.16 0.72 -0.75 4.34 4.17 3dauA1 ALA 117 HB3 -0.62 0.02 -0.06 -0.04 1.41 0.70 3dauA1 GLU 118 H -0.03 0.23 0.04 -0.55 8.60 8.29 3dauA1 GLU 118 HA 0.01 0.10 0.83 -0.75 4.29 4.47 3dauA1 VAL 119 H 0.05 0.32 0.04 -0.55 8.24 8.10 3dauA1 VAL 119 HA 0.05 0.16 0.88 -0.75 4.13 4.46 3dauA1 VAL 119 HB 0.08 0.07 -0.02 -0.04 2.12 2.21 3dauA1 VAL 119 HG13 0.09 0.02 -0.19 -0.04 0.97 0.85 3dauA1 VAL 119 HG23 0.18 0.01 -0.16 -0.04 0.95 0.94 3dauA1 GLU 120 H 0.04 0.12 0.12 -0.55 8.60 8.34 3dauA1 GLU 120 HA 0.07 0.09 0.45 -0.75 4.29 4.15 3dauA1 GLU 120 HB2 0.04 -0.00 0.09 -0.04 2.09 2.17 3dauA1 GLU 120 HB3 0.03 -0.03 0.09 -0.04 1.99 2.04 3dauA1 GLU 120 HG2 0.05 0.06 -0.20 -0.04 2.34 2.20 3dauA1 GLU 120 HG3 0.07 0.01 0.06 -0.04 2.34 2.44 3dauA1 GLY 121 H 0.10 0.21 0.26 -0.55 8.43 8.46 3dauA1 GLY 121 HA2 -0.06 0.18 0.88 -0.51 4.01 4.51 3dauA1 GLY 121 HA3 -0.20 0.02 0.44 -0.51 4.01 3.76 3dauA1 ASP 122 H -0.05 0.34 0.48 -0.55 8.40 8.61 3dauA1 ASP 122 HA 0.11 0.27 0.88 -0.75 4.63 5.13 3dauA1 ASP 122 HB2 0.03 0.03 0.21 -0.04 2.71 2.94 3dauA1 ASP 122 HB3 0.01 0.05 0.13 -0.04 2.70 2.85 3dauA1 THR 123 H -0.19 0.36 0.22 -0.55 8.28 8.13 3dauA1 THR 123 HA 0.09 0.19 0.89 -0.75 4.39 4.80 3dauA1 THR 123 HB -0.01 -0.04 0.05 -0.04 4.32 4.28 3dauA1 THR 123 HG23 0.09 -0.00 0.01 -0.04 1.22 1.28 3dauA1 HIS 124 H 0.19 0.26 0.18 -0.55 8.41 8.51 3dauA1 HIS 124 HA 0.16 0.24 0.95 -0.75 4.63 5.23 3dauA1 HIS 124 HB2 0.08 -0.05 -0.05 -0.04 3.26 3.21 3dauA1 HIS 124 HB3 0.10 0.15 -0.02 -0.04 3.20 3.40 3dauA1 HIS 124 HD2 0.08 0.34 -0.07 -0.04 6.97 7.27 3dauA1 HIS 124 HE1 0.04 0.21 -0.25 -0.04 7.75 7.70 3dauA1 PHE 125 H 0.33 0.66 0.27 -0.55 8.34 9.05 3dauA1 PHE 125 HA 0.13 -0.00 0.53 -0.75 4.62 4.52 3dauA1 PHE 125 HB2 0.04 -0.01 0.04 -0.04 3.15 3.18 3dauA1 PHE 125 HB3 0.06 -0.01 -0.02 -0.04 3.06 3.04 3dauA1 PHE 125 HD2 -0.11 0.01 -0.14 -0.04 7.28 7.01 3dauA1 PHE 125 HE2 -0.72 -0.01 -0.14 -0.04 7.38 6.46 3dauA1 PHE 125 HZ -0.29 0.01 -0.13 -0.04 7.32 6.86 3dauA1 PRO 126 HA 0.01 -0.01 0.31 -0.51 4.44 4.24 3dauA1 PRO 126 HB2 -0.10 0.13 -0.11 -0.04 2.28 2.16 3dauA1 PRO 126 HB3 -0.04 0.00 0.09 -0.04 2.02 2.03 3dauA1 PRO 126 HG2 -0.36 0.09 -0.14 -0.04 2.03 1.58 3dauA1 PRO 126 HG3 -0.11 -0.02 -0.00 -0.04 2.03 1.85 3dauA1 PRO 126 HD2 -1.98 0.09 0.09 -0.04 3.68 1.84 3dauA1 PRO 126 HD3 -0.28 0.07 0.20 -0.04 3.65 3.59 3dauA1 ASP 127 H 0.05 0.03 0.14 -0.55 8.40 8.07 3dauA1 ASP 127 HA -0.01 0.06 0.55 -0.75 4.63 4.48 3dauA1 ASP 127 HB2 0.04 -0.04 0.10 -0.04 2.71 2.77 3dauA1 ASP 127 HB3 0.02 0.00 -0.04 -0.04 2.70 2.63 3dauA1 TYR 128 H -0.23 0.31 0.17 -0.55 8.29 7.99 3dauA1 TYR 128 HA 0.12 0.09 0.32 -0.75 4.56 4.33 3dauA1 TYR 128 HB2 0.27 0.00 -0.01 -0.04 3.06 3.29 3dauA1 TYR 128 HB3 0.09 0.15 -0.20 -0.04 2.98 2.98 3dauA1 TYR 128 HD2 0.17 0.14 -0.46 -0.04 7.15 6.97 3dauA1 TYR 128 HE2 -0.01 -0.00 -0.19 -0.04 6.85 6.61 3dauA1 GLU 129 H 0.34 0.18 0.06 -0.55 8.60 8.62 3dauA1 GLU 129 HA 0.12 0.14 0.58 -0.75 4.29 4.38 3dauA1 GLU 129 HB2 0.13 0.04 0.08 -0.04 2.09 2.31 3dauA1 GLU 129 HB3 0.22 0.05 0.16 -0.04 1.99 2.37 3dauA1 GLU 129 HG2 0.09 0.08 -0.02 -0.04 2.34 2.46 3dauA1 GLU 129 HG3 0.15 -0.23 -0.18 -0.04 2.34 2.04 3dauA1 PRO 130 HA 0.41 0.12 0.34 -0.51 4.44 4.79 3dauA1 PRO 130 HB2 0.10 0.04 -0.01 -0.04 2.28 2.36 3dauA1 PRO 130 HB3 0.08 0.04 0.09 -0.04 2.02 2.19 3dauA1 PRO 130 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 3dauA1 PRO 130 HG3 -0.04 0.06 0.10 -0.04 2.03 2.11 3dauA1 PRO 130 HD2 0.05 0.02 0.26 -0.04 3.68 3.97 3dauA1 PRO 130 HD3 -0.04 0.38 0.37 -0.04 3.65 4.33 3dauA1 ASP 131 H 0.14 0.06 -0.22 -0.55 8.40 7.84 3dauA1 ASP 131 HA 0.10 0.12 0.44 -0.75 4.63 4.54 3dauA1 ASP 131 HB2 0.08 -0.04 -0.02 -0.04 2.71 2.69 3dauA1 ASP 131 HB3 0.05 0.04 0.01 -0.04 2.70 2.76 3dauA1 ASP 132 H 0.24 0.34 -0.47 -0.55 8.40 7.96 3dauA1 ASP 132 HA -0.08 0.07 0.51 -0.75 4.63 4.38 3dauA1 ASP 132 HB2 0.19 0.17 0.05 -0.04 2.71 3.07 3dauA1 ASP 132 HB3 -0.36 0.02 0.08 -0.04 2.70 2.40 3dauA1 TRP 133 H 0.30 0.48 -0.35 -0.55 7.97 7.85 3dauA1 TRP 133 HA 0.03 0.21 0.88 -0.75 4.62 4.99 3dauA1 TRP 133 HB2 0.16 0.03 -0.02 -0.04 3.23 3.36 3dauA1 TRP 133 HB3 0.06 -0.06 -0.20 -0.04 3.23 2.99 3dauA1 TRP 133 HD1 0.25 0.18 -0.19 -0.04 7.22 7.42 3dauA1 TRP 133 HE1 -0.04 -0.06 -0.16 -0.04 10.20 9.90 3dauA1 TRP 133 HE3 -0.02 -0.06 -0.65 -0.04 7.59 6.81 3dauA1 TRP 133 HZ2 -0.08 0.07 -0.12 -0.04 7.44 7.27 3dauA1 TRP 133 HZ3 -0.02 0.01 -0.61 -0.04 7.13 6.47 3dauA1 TRP 133 HH2 -0.02 0.09 -0.40 -0.04 7.19 6.82 3dauA1 GLU 134 H 0.18 0.77 0.29 -0.55 8.60 9.29 3dauA1 GLU 134 HA 0.13 0.15 0.98 -0.75 4.29 4.80 3dauA1 GLU 134 HB2 0.05 0.00 0.00 -0.04 2.09 2.10 3dauA1 GLU 134 HB3 0.07 0.02 0.14 -0.04 1.99 2.18 3dauA1 GLU 134 HG2 0.08 0.08 -0.42 -0.04 2.34 2.04 3dauA1 GLU 134 HG3 0.06 -0.02 0.02 -0.04 2.34 2.36 3dauA1 SER 135 H 0.11 0.15 0.12 -0.55 8.46 8.31 3dauA1 SER 135 HA 0.14 0.12 0.74 -0.75 4.49 4.73 3dauA1 SER 135 HB2 0.10 0.00 0.07 -0.04 3.95 4.08 3dauA1 SER 135 HB3 0.07 -0.02 0.15 -0.04 3.93 4.09 3dauA1 VAL 136 H 0.13 0.71 0.51 -0.55 8.24 9.04 3dauA1 VAL 136 HA 0.10 0.19 0.99 -0.75 4.13 4.65 3dauA1 VAL 136 HB 0.09 -0.03 0.11 -0.04 2.12 2.25 3dauA1 VAL 136 HG13 0.07 0.03 -0.14 -0.04 0.97 0.90 3dauA1 VAL 136 HG23 0.09 0.02 -0.15 -0.04 0.95 0.87 3dauA1 PHE 137 H 0.20 0.26 0.25 -0.55 8.34 8.50 3dauA1 PHE 137 HA 0.07 0.12 0.69 -0.75 4.62 4.75 3dauA1 PHE 137 HB2 0.09 0.15 -0.18 -0.04 3.15 3.16 3dauA1 PHE 137 HB3 0.12 -0.12 0.02 -0.04 3.06 3.04 3dauA1 PHE 137 HD2 0.18 -0.04 -0.19 -0.04 7.28 7.19 3dauA1 PHE 137 HE2 0.19 -0.03 -0.14 -0.04 7.38 7.36 3dauA1 PHE 137 HZ 0.27 -0.03 -0.11 -0.04 7.32 7.41 3dauA1 SER 138 H -0.53 0.29 0.20 -0.55 8.46 7.88 3dauA1 SER 138 HA -0.19 0.41 0.93 -0.75 4.49 4.88 3dauA1 SER 138 HB2 -0.17 -0.03 0.02 -0.04 3.95 3.73 3dauA1 SER 138 HB3 -0.14 -0.04 -0.03 -0.04 3.93 3.68 3dauA1 GLU 139 H -0.20 0.53 0.17 -0.55 8.60 8.55 3dauA1 GLU 139 HA -0.23 0.09 0.71 -0.75 4.29 4.10 3dauA1 GLU 139 HB2 -0.24 0.07 -0.21 -0.04 2.09 1.66 3dauA1 GLU 139 HB3 0.21 -0.09 0.13 -0.04 1.99 2.20 3dauA1 GLU 139 HG2 -0.15 0.05 -0.16 -0.04 2.34 2.03 3dauA1 GLU 139 HG3 0.00 0.03 0.07 -0.04 2.34 2.40 3dauA1 PHE 140 H -0.12 0.15 0.14 -0.55 8.34 7.95 3dauA1 PHE 140 HA -0.39 0.14 0.84 -0.75 4.62 4.45 3dauA1 PHE 140 HB2 -0.23 -0.01 0.07 -0.04 3.15 2.93 3dauA1 PHE 140 HB3 -0.26 -0.01 0.10 -0.04 3.06 2.85 3dauA1 PHE 140 HD2 -0.22 -0.02 -0.17 -0.04 7.28 6.84 3dauA1 PHE 140 HE2 -0.14 -0.03 -0.12 -0.04 7.38 7.04 3dauA1 PHE 140 HZ -0.13 -0.05 -0.07 -0.04 7.32 7.04 3dauA1 HIS 141 H -1.50 0.68 0.44 -0.55 8.41 7.49 3dauA1 HIS 141 HA -0.53 0.08 0.78 -0.75 4.63 4.20 3dauA1 HIS 141 HB2 -2.12 -0.03 0.10 -0.04 3.26 1.18 3dauA1 HIS 141 HB3 -0.72 0.08 0.01 -0.04 3.20 2.52 3dauA1 HIS 141 HD2 -0.76 0.00 -0.17 -0.04 6.97 5.99 3dauA1 HIS 141 HE1 0.09 -0.02 -0.04 -0.04 7.75 7.73 3dauA1 ASP 142 H -0.23 0.12 0.14 -0.55 8.40 7.89 3dauA1 ASP 142 HA -0.23 -0.00 0.65 -0.75 4.63 4.30 3dauA1 ASP 142 HB2 -0.02 -0.00 0.12 -0.04 2.71 2.76 3dauA1 ASP 142 HB3 -0.00 0.12 0.12 -0.04 2.70 2.89 3dauA1 ALA 143 H -0.04 -0.01 0.08 -0.55 8.40 7.88 3dauA1 ALA 143 HA 0.04 0.25 0.42 -0.75 4.34 4.31 3dauA1 ALA 143 HB3 0.00 -0.03 -0.15 -0.04 1.41 1.18 3dauA1 ASP 144 H 0.03 0.51 0.28 -0.55 8.40 8.67 3dauA1 ASP 144 HA 0.01 0.16 0.45 -0.75 4.63 4.49 3dauA1 ASP 144 HB2 0.02 -0.08 0.19 -0.04 2.71 2.79 3dauA1 ASP 144 HB3 0.02 0.20 -0.14 -0.04 2.70 2.74 3dauA1 ALA 145 H 0.01 0.19 0.13 -0.55 8.40 8.18 3dauA1 ALA 145 HA -0.00 0.12 0.30 -0.75 4.34 4.00 3dauA1 ALA 145 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 3dauA1 GLN 146 H 0.01 -0.02 -0.39 -0.55 8.47 7.53 3dauA1 GLN 146 HA 0.00 0.25 0.79 -0.75 4.36 4.65 3dauA1 GLN 146 HB2 0.02 -0.03 -0.00 -0.04 2.15 2.09 3dauA1 GLN 146 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 3dauA1 GLN 146 HG2 0.01 0.03 -0.02 -0.04 2.40 2.38 3dauA1 GLN 146 HG3 0.01 0.09 -0.10 -0.04 2.39 2.35 3dauA1 GLN 146 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 3dauA1 GLN 146 HE22 0.01 0.07 -0.10 -0.04 7.69 7.64 3dauA1 ASN 147 H 0.01 0.39 -0.33 -0.55 8.53 8.05 3dauA1 ASN 147 HA -0.01 0.24 0.97 -0.75 4.76 5.20 3dauA1 ASN 147 HB2 0.10 -0.04 0.17 -0.04 2.88 3.07 3dauA1 ASN 147 HB3 0.02 0.10 0.10 -0.04 2.79 2.96 3dauA1 ASN 147 HD21 0.01 0.02 -0.14 -0.04 7.03 6.88 3dauA1 ASN 147 HD22 0.04 -0.07 -0.16 -0.04 7.74 7.51 3dauA1 SER 148 H -0.07 0.23 0.14 -0.55 8.46 8.21 3dauA1 SER 148 HA -0.10 0.14 0.26 -0.75 4.49 4.05 3dauA1 SER 148 HB2 -0.23 0.01 0.14 -0.04 3.95 3.82 3dauA1 SER 148 HB3 -0.13 0.04 0.09 -0.04 3.93 3.89 3dauA1 HIS 149 H -0.02 0.07 -0.35 -0.55 8.41 7.57 3dauA1 HIS 149 HA 0.01 0.17 0.93 -0.75 4.63 4.99 3dauA1 HIS 149 HB2 -0.04 -0.09 -0.10 -0.04 3.26 3.00 3dauA1 HIS 149 HB3 -0.03 0.12 -0.05 -0.04 3.20 3.20 3dauA1 HIS 149 HD2 0.02 0.10 0.10 -0.04 6.97 7.14 3dauA1 HIS 149 HE1 0.13 0.06 -0.02 -0.04 7.75 7.88 3dauA1 SER 150 H 0.07 0.13 0.21 -0.55 8.46 8.32 3dauA1 SER 150 HA -0.22 0.23 0.66 -0.75 4.49 4.40 3dauA1 SER 150 HB2 -0.36 0.15 0.18 -0.04 3.95 3.88 3dauA1 SER 150 HB3 -0.03 -0.16 0.25 -0.04 3.93 3.95 3dauA1 TYR 151 H -0.97 0.72 0.37 -0.55 8.29 7.86 3dauA1 TYR 151 HA -0.26 0.31 0.81 -0.75 4.56 4.66 3dauA1 TYR 151 HB2 -0.45 -0.03 -0.14 -0.04 3.06 2.39 3dauA1 TYR 151 HB3 -0.31 -0.00 -0.21 -0.04 2.98 2.42 3dauA1 TYR 151 HD2 -0.72 0.12 -0.32 -0.04 7.15 6.18 3dauA1 TYR 151 HE2 -0.39 0.05 -0.12 -0.04 6.85 6.35 3dauA1 CYS 152 H -0.16 0.49 0.24 -0.55 8.50 8.51 3dauA1 CYS 152 HA -0.43 0.28 1.05 -0.75 4.58 4.73 3dauA1 CYS 152 HB2 0.03 -0.04 -0.11 -0.04 2.97 2.80 3dauA1 CYS 152 HB3 0.02 -0.03 0.11 -0.04 2.97 3.02 3dauA1 PHE 153 H -0.48 0.51 0.27 -0.55 8.34 8.09 3dauA1 PHE 153 HA -0.44 0.23 0.91 -0.75 4.62 4.56 3dauA1 PHE 153 HB2 -0.43 -0.05 0.07 -0.04 3.15 2.70 3dauA1 PHE 153 HB3 -1.74 0.07 -0.01 -0.04 3.06 1.34 3dauA1 PHE 153 HD2 -0.58 0.04 -0.02 -0.04 7.28 6.67 3dauA1 PHE 153 HE2 -0.17 -0.04 -0.09 -0.04 7.38 7.05 3dauA1 PHE 153 HZ -0.03 0.02 -0.23 -0.04 7.32 7.04 3dauA1 GLU 154 H 0.12 0.68 0.42 -0.55 8.60 9.28 3dauA1 GLU 154 HA 0.21 0.34 0.99 -0.75 4.29 5.07 3dauA1 GLU 154 HB2 0.23 -0.04 -0.20 -0.04 2.09 2.04 3dauA1 GLU 154 HB3 0.19 -0.07 0.02 -0.04 1.99 2.09 3dauA1 GLU 154 HG2 0.16 0.02 -0.13 -0.04 2.34 2.36 3dauA1 GLU 154 HG3 0.11 0.09 0.13 -0.04 2.34 2.64 3dauA1 ILE 155 H 0.33 0.46 0.37 -0.55 8.25 8.85 3dauA1 ILE 155 HA 0.05 0.40 1.14 -0.75 4.18 5.02 3dauA1 ILE 155 HB 0.16 -0.09 0.08 -0.04 1.89 1.99 3dauA1 ILE 155 HG12 -0.02 0.07 0.04 -0.04 1.49 1.54 3dauA1 ILE 155 HG13 0.54 -0.14 -0.40 -0.04 1.21 1.17 3dauA1 ILE 155 HG23 -0.33 0.03 -0.08 -0.04 0.93 0.51 3dauA1 ILE 155 HD13 -0.15 0.01 -0.09 -0.04 0.88 0.61 3dauA1 LEU 156 H -0.00 0.67 0.39 -0.55 8.37 8.88 3dauA1 LEU 156 HA 0.16 0.23 1.08 -0.75 4.35 5.06 3dauA1 LEU 156 HB2 0.05 -0.04 -0.06 -0.04 1.64 1.54 3dauA1 LEU 156 HB3 0.35 0.02 -0.20 -0.04 1.64 1.77 3dauA1 LEU 156 HG 0.13 -0.01 -0.39 -0.04 1.64 1.34 3dauA1 LEU 156 HD13 0.02 0.01 -0.22 -0.04 0.93 0.70 3dauA1 LEU 156 HD23 0.18 -0.00 -0.25 -0.04 0.89 0.77 3dauA1 GLU 157 H 0.22 0.59 0.35 -0.55 8.60 9.23 3dauA1 GLU 157 HA 0.24 0.29 1.12 -0.75 4.29 5.18 3dauA1 GLU 157 HB2 0.07 -0.05 0.10 -0.04 2.09 2.17 3dauA1 GLU 157 HB3 0.03 0.11 0.05 -0.04 1.99 2.14 3dauA1 GLU 157 HG2 0.05 0.09 0.01 -0.04 2.34 2.45 3dauA1 GLU 157 HG3 0.06 -0.13 -0.32 -0.04 2.34 1.90 3dauA1 ARG 158 H -0.08 0.67 0.30 -0.55 8.46 8.80 3dauA1 ARG 158 HA -1.16 0.07 0.54 -0.75 4.34 3.03 3dauA1 ARG 158 HB2 -1.07 0.01 0.14 -0.04 1.90 0.93 3dauA1 ARG 158 HB3 -0.37 -0.04 0.25 -0.04 1.80 1.60 3dauA1 ARG 158 HG2 -0.50 0.17 -0.06 -0.04 1.67 1.24 3dauA1 ARG 158 HG3 -1.18 -0.05 0.07 -0.04 1.67 0.47 3dauA1 ARG 158 HD2 -0.23 -0.06 0.03 -0.04 3.22 2.92 3dauA1 ARG 158 HD3 -0.25 -0.08 0.01 -0.04 3.22 2.86 3dauA1 ARG 159 H -0.40 0.68 0.31 -0.55 8.46 8.50 3dauA1 ARG 159 HA -0.10 0.08 0.34 -0.75 4.34 3.91 3dauA1 ARG 159 HB2 -0.15 0.06 0.06 -0.04 1.90 1.83 3dauA1 ARG 159 HB3 -0.07 -0.06 0.04 -0.04 1.80 1.67 3dauA1 ARG 159 HG2 -0.03 -0.04 -0.09 -0.04 1.67 1.46 3dauA1 ARG 159 HG3 -0.06 -0.02 -0.36 -0.04 1.67 1.19 3dauA1 ARG 159 HD2 -0.02 0.22 -0.02 -0.04 3.22 3.35 3dauA1 ARG 159 HD3 -0.01 -0.09 -0.03 -0.04 3.22 3.04