============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 1 0.900 -10.219 -7.336 -1.683 -99.200 -91.000 HIS 8 0.900 -5.700 15.448 -5.617 -99.200 -91.000 PHE 15 1.000 -10.080 17.184 1.859 -99.200 -91.000 PHE 17 1.000 -10.135 9.479 -4.178 -99.200 -91.000 TYR 23 0.840 -18.708 0.140 -0.565 -99.200 -91.000 TRP 29 1.040 -10.536 -3.656 -1.129 -99.200 -91.000 TRP6 29 1.020 -12.619 -4.502 -1.868 -99.200 -91.000 TYR 35 0.840 -0.852 2.379 0.643 -99.200 -91.000 PHE 39 1.000 -1.765 13.728 -8.330 -99.200 -91.000 TRP 40 1.040 4.200 18.923 -7.450 -99.200 -91.000 TRP6 40 1.020 4.447 20.628 -9.071 -99.200 -91.000 TYR 47 0.840 3.275 19.566 -17.828 -99.200 -91.000 PHE 56 1.000 1.019 7.367 -2.814 -99.200 -91.000 HIS 74 0.900 -13.864 13.387 -8.329 -99.200 -91.000 TYR 83 0.840 1.593 11.858 -19.037 -99.200 -91.000 TYR 84 0.840 1.680 4.918 -12.966 -99.200 -91.000 TYR 123 0.840 -8.005 0.943 -18.195 -99.200 -91.000 TYR 127 0.840 -20.117 7.638 -18.550 -99.200 -91.000 TYR 137 0.840 -16.817 15.772 -24.667 -99.200 -91.000 HIS 150 0.900 -29.047 8.376 -15.761 -99.200 -91.000 HIS 154 0.900 -16.510 16.276 -11.243 -99.200 -91.000 TYR 159 0.840 -17.943 11.491 0.672 -99.200 -91.000 TYR 164 0.840 -19.446 4.892 -1.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d2aA1 HIS 3 HA -0.09 -0.07 0.21 -0.75 4.63 3.92 3d2aA1 HIS 3 HB2 -0.34 -0.08 0.01 -0.04 3.26 2.81 3d2aA1 HIS 3 HB3 -0.10 0.09 -0.06 -0.04 3.20 3.09 3d2aA1 HIS 3 HD2 -0.24 0.04 0.01 -0.04 6.97 6.74 3d2aA1 HIS 3 HE1 -1.34 0.06 -0.15 -0.04 7.75 6.27 3d2aA1 ASN 4 H 0.16 0.04 0.09 -0.55 8.53 8.27 3d2aA1 ASN 4 HA 0.07 0.09 0.57 -0.75 4.76 4.74 3d2aA1 ASN 4 HB2 0.11 -0.12 0.02 -0.04 2.88 2.84 3d2aA1 ASN 4 HB3 0.07 0.21 0.17 -0.04 2.79 3.20 3d2aA1 ASN 4 HD21 0.04 -0.01 -0.08 -0.04 7.03 6.94 3d2aA1 ASN 4 HD22 0.06 -0.09 -0.13 -0.04 7.74 7.53 3d2aA1 PRO 5 HA 0.20 0.22 0.58 -0.51 4.44 4.93 3d2aA1 PRO 5 HB2 0.05 -0.09 -0.01 -0.04 2.28 2.19 3d2aA1 PRO 5 HB3 0.26 0.03 0.10 -0.04 2.02 2.37 3d2aA1 PRO 5 HG2 0.03 -0.01 0.04 -0.04 2.03 2.05 3d2aA1 PRO 5 HG3 0.10 0.08 0.11 -0.04 2.03 2.28 3d2aA1 PRO 5 HD2 0.05 0.21 0.31 -0.04 3.68 4.20 3d2aA1 PRO 5 HD3 0.06 0.12 0.30 -0.04 3.65 4.10 3d2aA1 VAL 6 H 0.21 0.62 0.42 -0.55 8.24 8.94 3d2aA1 VAL 6 HA 0.07 0.25 1.11 -0.75 4.13 4.81 3d2aA1 VAL 6 HB 0.01 -0.07 0.17 -0.04 2.12 2.19 3d2aA1 VAL 6 HG13 -0.09 -0.03 -0.25 -0.04 0.97 0.56 3d2aA1 VAL 6 HG23 0.09 0.04 -0.09 -0.04 0.95 0.94 3d2aA1 VAL 7 H 0.02 0.73 0.39 -0.55 8.24 8.83 3d2aA1 VAL 7 HA 0.11 0.16 0.91 -0.75 4.13 4.56 3d2aA1 VAL 7 HB 0.03 0.03 0.11 -0.04 2.12 2.25 3d2aA1 VAL 7 HG13 0.03 -0.04 -0.24 -0.04 0.97 0.68 3d2aA1 VAL 7 HG23 0.06 0.01 -0.18 -0.04 0.95 0.81 3d2aA1 MET 8 H -0.17 0.64 0.39 -0.55 8.47 8.77 3d2aA1 MET 8 HA -0.48 0.35 1.11 -0.75 4.52 4.75 3d2aA1 MET 8 HB2 -0.62 0.05 0.24 -0.04 2.15 1.78 3d2aA1 MET 8 HB3 -2.48 -0.10 0.04 -0.04 2.03 -0.55 3d2aA1 MET 8 HG2 -0.48 -0.00 -0.01 -0.04 2.63 2.09 3d2aA1 MET 8 HG3 -0.28 0.02 -0.29 -0.04 2.56 1.97 3d2aA1 MET 8 HE3 -0.13 0.02 -0.13 -0.04 2.10 1.81 3d2aA1 VAL 9 H -0.30 0.67 0.40 -0.55 8.24 8.45 3d2aA1 VAL 9 HA -0.21 0.08 0.95 -0.75 4.13 4.20 3d2aA1 VAL 9 HB 0.04 -0.08 0.11 -0.04 2.12 2.15 3d2aA1 VAL 9 HG13 0.17 0.02 -0.09 -0.04 0.97 1.03 3d2aA1 VAL 9 HG23 -0.08 0.04 -0.25 -0.04 0.95 0.63 3d2aA1 HIS 10 H -0.06 0.18 0.08 -0.55 8.41 8.06 3d2aA1 HIS 10 HA 0.32 0.09 0.57 -0.75 4.63 4.85 3d2aA1 HIS 10 HB2 0.03 -0.16 0.12 -0.04 3.26 3.20 3d2aA1 HIS 10 HB3 0.17 0.12 -0.08 -0.04 3.20 3.36 3d2aA1 HIS 10 HD2 -0.18 0.30 -0.07 -0.04 6.97 6.98 3d2aA1 HIS 10 HE1 0.14 0.03 -0.12 -0.04 7.75 7.76 3d2aA1 GLY 11 H 0.29 0.07 0.11 -0.55 8.43 8.35 3d2aA1 GLY 11 HA2 0.08 0.12 0.77 -0.51 4.01 4.47 3d2aA1 GLY 11 HA3 0.08 -0.05 0.38 -0.51 4.01 3.91 3d2aA1 ILE 12 H 0.01 0.01 0.17 -0.55 8.25 7.89 3d2aA1 ILE 12 HA 0.02 0.07 0.36 -0.75 4.18 3.88 3d2aA1 ILE 12 HB -0.02 -0.07 0.16 -0.04 1.89 1.92 3d2aA1 ILE 12 HG12 -0.10 0.06 -0.35 -0.04 1.49 1.07 3d2aA1 ILE 12 HG13 -0.07 -0.18 0.06 -0.04 1.21 0.98 3d2aA1 ILE 12 HG23 -0.03 0.08 -0.10 -0.04 0.93 0.84 3d2aA1 ILE 12 HD13 -0.08 0.02 0.03 -0.04 0.88 0.80 3d2aA1 GLY 13 H 0.04 0.18 0.22 -0.55 8.43 8.32 3d2aA1 GLY 13 HA2 -0.00 0.04 0.40 -0.51 4.01 3.93 3d2aA1 GLY 13 HA3 0.00 0.06 0.50 -0.51 4.01 4.06 3d2aA1 GLY 14 H 0.04 0.47 -0.42 -0.55 8.43 7.98 3d2aA1 GLY 14 HA2 -0.19 0.12 0.52 -0.51 4.01 3.96 3d2aA1 GLY 14 HA3 -0.12 -0.17 0.27 -0.51 4.01 3.48 3d2aA1 ALA 15 H -0.53 0.20 0.22 -0.55 8.40 7.74 3d2aA1 ALA 15 HA -0.76 0.16 0.59 -0.75 4.34 3.57 3d2aA1 ALA 15 HB3 -0.84 0.05 -0.03 -0.04 1.41 0.55 3d2aA1 SER 16 H -0.14 0.24 0.16 -0.55 8.46 8.17 3d2aA1 SER 16 HA 0.13 0.10 0.39 -0.75 4.49 4.35 3d2aA1 SER 16 HB2 0.05 0.05 -0.01 -0.04 3.95 3.99 3d2aA1 SER 16 HB3 -0.02 0.21 -0.13 -0.04 3.93 3.96 3d2aA1 PHE 17 H -0.18 0.09 -0.30 -0.55 8.34 7.40 3d2aA1 PHE 17 HA 0.05 0.14 0.39 -0.75 4.62 4.45 3d2aA1 PHE 17 HB2 0.02 0.04 0.10 -0.04 3.15 3.27 3d2aA1 PHE 17 HB3 0.01 0.04 0.05 -0.04 3.06 3.13 3d2aA1 PHE 17 HD2 -0.00 0.00 -0.24 -0.04 7.28 7.00 3d2aA1 PHE 17 HE2 -0.03 0.03 -0.06 -0.04 7.38 7.28 3d2aA1 PHE 17 HZ -0.03 0.05 -0.05 -0.04 7.32 7.25 3d2aA1 ASN 18 H -0.35 0.51 -0.47 -0.55 8.53 7.68 3d2aA1 ASN 18 HA -0.05 0.05 0.39 -0.75 4.76 4.40 3d2aA1 ASN 18 HB2 -0.50 0.13 0.09 -0.04 2.88 2.56 3d2aA1 ASN 18 HB3 -0.61 -0.03 0.05 -0.04 2.79 2.15 3d2aA1 ASN 18 HD21 -0.26 0.04 0.03 -0.04 7.03 6.80 3d2aA1 ASN 18 HD22 -0.15 0.05 0.00 -0.04 7.74 7.60 3d2aA1 PHE 19 H 0.10 0.43 -0.39 -0.55 8.34 7.93 3d2aA1 PHE 19 HA -0.15 0.15 0.78 -0.75 4.62 4.64 3d2aA1 PHE 19 HB2 -0.05 0.18 0.04 -0.04 3.15 3.29 3d2aA1 PHE 19 HB3 -0.08 -0.03 0.11 -0.04 3.06 3.02 3d2aA1 PHE 19 HD2 -0.08 0.07 -0.04 -0.04 7.28 7.19 3d2aA1 PHE 19 HE2 -0.01 -0.05 -0.33 -0.04 7.38 6.96 3d2aA1 PHE 19 HZ 0.04 0.07 -0.28 -0.04 7.32 7.12 3d2aA1 ALA 20 H 0.10 0.47 -0.32 -0.55 8.40 8.10 3d2aA1 ALA 20 HA 0.07 0.07 0.35 -0.75 4.34 4.08 3d2aA1 ALA 20 HB3 0.17 0.02 0.08 -0.04 1.41 1.63 3d2aA1 GLY 21 H -0.21 0.18 -0.19 -0.55 8.43 7.65 3d2aA1 GLY 21 HA2 0.09 0.07 0.40 -0.51 4.01 4.06 3d2aA1 GLY 21 HA3 -0.31 0.11 0.29 -0.51 4.01 3.59 3d2aA1 ILE 22 H -0.19 0.12 -0.19 -0.55 8.25 7.44 3d2aA1 ILE 22 HA -0.47 0.04 0.41 -0.75 4.18 3.40 3d2aA1 ILE 22 HB 0.06 0.04 0.10 -0.04 1.89 2.05 3d2aA1 ILE 22 HG12 0.06 -0.02 -0.05 -0.04 1.49 1.44 3d2aA1 ILE 22 HG13 -0.04 0.16 0.07 -0.04 1.21 1.36 3d2aA1 ILE 22 HG23 -0.08 0.00 -0.15 -0.04 0.93 0.66 3d2aA1 ILE 22 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.84 3d2aA1 LYS 23 H -0.04 0.60 -0.14 -0.55 8.42 8.29 3d2aA1 LYS 23 HA -0.10 0.05 0.36 -0.75 4.32 3.88 3d2aA1 LYS 23 HB2 -0.00 0.05 0.10 -0.04 1.87 1.98 3d2aA1 LYS 23 HB3 -0.03 0.01 -0.04 -0.04 1.79 1.68 3d2aA1 LYS 23 HG2 -0.05 -0.01 -0.06 -0.04 1.46 1.30 3d2aA1 LYS 23 HG3 0.03 0.09 -0.05 -0.04 1.46 1.49 3d2aA1 LYS 23 HD2 0.03 -0.06 -0.12 -0.04 1.69 1.49 3d2aA1 LYS 23 HD3 -0.02 0.08 -0.08 -0.04 1.68 1.62 3d2aA1 LYS 23 HE2 -0.03 0.02 -0.35 -0.04 2.99 2.58 3d2aA1 LYS 23 HE3 0.02 -0.07 -0.21 -0.04 2.99 2.68 3d2aA1 SER 24 H -0.04 0.53 -0.14 -0.55 8.46 8.25 3d2aA1 SER 24 HA -0.02 0.01 0.37 -0.75 4.49 4.09 3d2aA1 SER 24 HB2 0.02 0.04 0.13 -0.04 3.95 4.10 3d2aA1 SER 24 HB3 0.00 0.08 0.13 -0.04 3.93 4.10 3d2aA1 TYR 25 H -0.16 0.49 -0.25 -0.55 8.29 7.82 3d2aA1 TYR 25 HA -0.17 0.01 0.40 -0.75 4.56 4.05 3d2aA1 TYR 25 HB2 -0.94 -0.02 0.07 -0.04 3.06 2.12 3d2aA1 TYR 25 HB3 -0.76 0.10 0.17 -0.04 2.98 2.44 3d2aA1 TYR 25 HD2 -0.23 0.02 -0.07 -0.04 7.15 6.82 3d2aA1 TYR 25 HE2 -0.05 0.02 -0.10 -0.04 6.85 6.68 3d2aA1 LEU 26 H -0.20 0.64 -0.05 -0.55 8.37 8.20 3d2aA1 LEU 26 HA -0.50 0.01 0.34 -0.75 4.35 3.45 3d2aA1 LEU 26 HB2 -0.27 0.09 0.09 -0.04 1.64 1.51 3d2aA1 LEU 26 HB3 -0.62 -0.03 -0.05 -0.04 1.64 0.90 3d2aA1 LEU 26 HG -0.31 0.11 0.04 -0.04 1.64 1.44 3d2aA1 LEU 26 HD13 -0.58 -0.02 -0.11 -0.04 0.93 0.18 3d2aA1 LEU 26 HD23 -1.24 -0.01 -0.08 -0.04 0.89 -0.48 3d2aA1 VAL 27 H -0.08 0.56 -0.27 -0.55 8.24 7.90 3d2aA1 VAL 27 HA 0.10 0.31 0.43 -0.75 4.13 4.21 3d2aA1 VAL 27 HB -0.02 0.10 0.11 -0.04 2.12 2.28 3d2aA1 VAL 27 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.87 3d2aA1 VAL 27 HG23 0.01 0.03 -0.04 -0.04 0.95 0.91 3d2aA1 SER 28 H -0.11 0.41 -0.26 -0.55 8.46 7.95 3d2aA1 SER 28 HA -0.03 0.01 0.45 -0.75 4.49 4.17 3d2aA1 SER 28 HB2 -0.04 -0.10 0.13 -0.04 3.95 3.90 3d2aA1 SER 28 HB3 -0.05 0.03 0.15 -0.04 3.93 4.02 3d2aA1 GLN 29 H -0.09 0.30 -0.53 -0.55 8.47 7.60 3d2aA1 GLN 29 HA -0.00 0.13 0.82 -0.75 4.36 4.55 3d2aA1 GLN 29 HB2 0.07 0.04 0.08 -0.04 2.15 2.30 3d2aA1 GLN 29 HB3 0.22 -0.04 0.14 -0.04 2.02 2.30 3d2aA1 GLN 29 HG2 -0.91 0.18 -0.12 -0.04 2.40 1.51 3d2aA1 GLN 29 HG3 -0.63 -0.09 -0.08 -0.04 2.39 1.55 3d2aA1 GLN 29 HE21 -0.01 -0.04 -0.08 -0.04 6.97 6.79 3d2aA1 GLN 29 HE22 -0.23 -0.01 -0.23 -0.04 7.69 7.18 3d2aA1 GLY 30 H 0.09 0.38 -0.31 -0.55 8.43 8.05 3d2aA1 GLY 30 HA2 0.02 -0.03 0.26 -0.51 4.01 3.75 3d2aA1 GLY 30 HA3 -0.00 0.17 0.86 -0.51 4.01 4.53 3d2aA1 TRP 31 H 0.52 0.46 -0.01 -0.55 7.97 8.39 3d2aA1 TRP 31 HA 0.13 0.12 0.49 -0.75 4.62 4.60 3d2aA1 TRP 31 HB2 -0.10 0.01 -0.31 -0.04 3.23 2.79 3d2aA1 TRP 31 HB3 -0.05 0.00 -0.25 -0.04 3.23 2.89 3d2aA1 TRP 31 HD1 -0.08 0.05 -0.08 -0.04 7.22 7.08 3d2aA1 TRP 31 HE1 -0.31 0.04 -0.06 -0.04 10.20 9.83 3d2aA1 TRP 31 HE3 -0.15 0.10 -0.17 -0.04 7.59 7.34 3d2aA1 TRP 31 HZ2 -0.36 0.02 -0.15 -0.04 7.44 6.91 3d2aA1 TRP 31 HZ3 -0.10 0.01 -0.05 -0.04 7.13 6.96 3d2aA1 TRP 31 HH2 -0.09 0.03 -0.05 -0.04 7.19 7.03 3d2aA1 SER 32 H 0.14 0.21 0.10 -0.55 8.46 8.35 3d2aA1 SER 32 HA 0.05 0.10 0.60 -0.75 4.49 4.49 3d2aA1 SER 32 HB2 0.02 0.14 0.09 -0.04 3.95 4.16 3d2aA1 SER 32 HB3 0.05 0.01 0.09 -0.04 3.93 4.04 3d2aA1 ARG 33 H 0.02 0.20 0.16 -0.55 8.46 8.29 3d2aA1 ARG 33 HA 0.00 0.10 0.32 -0.75 4.34 4.01 3d2aA1 ARG 33 HB2 0.00 0.05 0.12 -0.04 1.90 2.03 3d2aA1 ARG 33 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.82 3d2aA1 ARG 33 HG2 -0.02 -0.02 -0.02 -0.04 1.67 1.58 3d2aA1 ARG 33 HG3 -0.04 0.03 -0.17 -0.04 1.67 1.45 3d2aA1 ARG 33 HD2 -0.03 0.02 0.09 -0.04 3.22 3.26 3d2aA1 ARG 33 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 3d2aA1 ASP 34 H -0.03 0.07 -0.22 -0.55 8.40 7.68 3d2aA1 ASP 34 HA -0.14 0.13 0.48 -0.75 4.63 4.34 3d2aA1 ASP 34 HB2 -0.05 0.04 0.13 -0.04 2.71 2.78 3d2aA1 ASP 34 HB3 -0.04 -0.05 0.07 -0.04 2.70 2.64 3d2aA1 LYS 35 H -0.03 0.46 -0.67 -0.55 8.42 7.62 3d2aA1 LYS 35 HA 0.04 0.19 0.84 -0.75 4.32 4.64 3d2aA1 LYS 35 HB2 0.11 0.06 0.06 -0.04 1.87 2.05 3d2aA1 LYS 35 HB3 0.16 -0.02 0.17 -0.04 1.79 2.06 3d2aA1 LYS 35 HG2 0.06 0.05 -0.28 -0.04 1.46 1.25 3d2aA1 LYS 35 HG3 0.04 -0.09 -0.10 -0.04 1.46 1.27 3d2aA1 LYS 35 HD2 0.10 -0.01 0.03 -0.04 1.69 1.77 3d2aA1 LYS 35 HD3 0.05 0.00 -0.01 -0.04 1.68 1.68 3d2aA1 LYS 35 HE2 0.04 -0.07 0.01 -0.04 2.99 2.92 3d2aA1 LYS 35 HE3 0.11 -0.02 -0.08 -0.04 2.99 2.97 3d2aA1 LEU 36 H -0.22 0.41 -0.17 -0.55 8.37 7.85 3d2aA1 LEU 36 HA 0.06 0.13 0.96 -0.75 4.35 4.75 3d2aA1 LEU 36 HB2 -0.07 0.09 0.19 -0.04 1.64 1.82 3d2aA1 LEU 36 HB3 -0.05 -0.08 0.02 -0.04 1.64 1.49 3d2aA1 LEU 36 HG 0.06 0.19 -0.24 -0.04 1.64 1.62 3d2aA1 LEU 36 HD13 -0.03 -0.05 -0.11 -0.04 0.93 0.70 3d2aA1 LEU 36 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 3d2aA1 TYR 37 H 0.24 0.89 0.38 -0.55 8.29 9.24 3d2aA1 TYR 37 HA 0.07 0.19 0.99 -0.75 4.56 5.05 3d2aA1 TYR 37 HB2 0.20 -0.02 0.00 -0.04 3.06 3.20 3d2aA1 TYR 37 HB3 0.37 -0.07 0.01 -0.04 2.98 3.25 3d2aA1 TYR 37 HD2 0.03 0.03 -0.18 -0.04 7.15 6.99 3d2aA1 TYR 37 HE2 -0.03 0.00 -0.06 -0.04 6.85 6.72 3d2aA1 ALA 38 H 0.18 0.28 0.18 -0.55 8.40 8.50 3d2aA1 ALA 38 HA -0.19 0.16 0.99 -0.75 4.34 4.54 3d2aA1 ALA 38 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 3d2aA1 VAL 39 H -0.46 0.45 0.25 -0.55 8.24 7.93 3d2aA1 VAL 39 HA -0.89 0.16 0.63 -0.75 4.13 3.27 3d2aA1 VAL 39 HB -1.14 0.05 0.01 -0.04 2.12 1.00 3d2aA1 VAL 39 HG13 -0.89 0.03 -0.07 -0.04 0.97 -0.01 3d2aA1 VAL 39 HG23 -0.79 0.01 -0.09 -0.04 0.95 0.05 3d2aA1 ASP 40 H -0.40 0.31 0.16 -0.55 8.40 7.92 3d2aA1 ASP 40 HA -0.00 0.05 0.78 -0.75 4.63 4.70 3d2aA1 ASP 40 HB2 -0.04 0.04 0.09 -0.04 2.71 2.76 3d2aA1 ASP 40 HB3 0.03 0.07 -0.04 -0.04 2.70 2.71 3d2aA1 PHE 41 H 0.35 0.17 0.04 -0.55 8.34 8.34 3d2aA1 PHE 41 HA -0.07 0.16 0.82 -0.75 4.62 4.78 3d2aA1 PHE 41 HB2 -0.08 0.06 -0.00 -0.04 3.15 3.09 3d2aA1 PHE 41 HB3 -0.31 -0.10 -0.03 -0.04 3.06 2.58 3d2aA1 PHE 41 HD2 -0.52 0.03 -0.08 -0.04 7.28 6.67 3d2aA1 PHE 41 HE2 -0.29 0.10 -0.06 -0.04 7.38 7.08 3d2aA1 PHE 41 HZ -0.22 0.04 -0.12 -0.04 7.32 6.98 3d2aA1 TRP 42 H 0.04 0.16 0.14 -0.55 7.97 7.76 3d2aA1 TRP 42 HA 0.08 0.19 0.54 -0.75 4.62 4.67 3d2aA1 TRP 42 HB2 0.05 0.03 0.07 -0.04 3.23 3.33 3d2aA1 TRP 42 HB3 0.06 0.07 0.07 -0.04 3.23 3.39 3d2aA1 TRP 42 HD1 0.08 0.06 0.08 -0.04 7.22 7.40 3d2aA1 TRP 42 HE1 0.05 0.09 0.03 -0.04 10.20 10.34 3d2aA1 TRP 42 HE3 0.03 0.00 -0.35 -0.04 7.59 7.22 3d2aA1 TRP 42 HZ2 0.04 0.07 0.01 -0.04 7.44 7.52 3d2aA1 TRP 42 HZ3 0.02 -0.01 -0.04 -0.04 7.13 7.07 3d2aA1 TRP 42 HH2 0.05 0.02 -0.02 -0.04 7.19 7.20 3d2aA1 ASP 43 H -0.95 0.03 -0.11 -0.55 8.40 6.82 3d2aA1 ASP 43 HA -0.32 0.15 0.57 -0.75 4.63 4.27 3d2aA1 ASP 43 HB2 -1.91 0.11 0.06 -0.04 2.71 0.93 3d2aA1 ASP 43 HB3 -0.83 -0.01 0.12 -0.04 2.70 1.95 3d2aA1 LYS 44 H 0.00 0.30 0.24 -0.55 8.42 8.41 3d2aA1 LYS 44 HA -0.01 0.10 0.40 -0.75 4.32 4.05 3d2aA1 LYS 44 HB2 0.02 -0.01 0.13 -0.04 1.87 1.97 3d2aA1 LYS 44 HB3 0.01 0.02 0.10 -0.04 1.79 1.88 3d2aA1 LYS 44 HG2 0.08 0.11 0.10 -0.04 1.46 1.71 3d2aA1 LYS 44 HG3 0.05 0.03 0.07 -0.04 1.46 1.57 3d2aA1 LYS 44 HD2 0.02 -0.04 0.09 -0.04 1.69 1.73 3d2aA1 LYS 44 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 3d2aA1 LYS 44 HE2 0.04 -0.00 0.04 -0.04 2.99 3.02 3d2aA1 LYS 44 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 3d2aA1 THR 45 H -0.15 -0.01 -0.39 -0.55 8.28 7.18 3d2aA1 THR 45 HA -0.08 0.25 0.76 -0.75 4.39 4.56 3d2aA1 THR 45 HB -0.10 0.06 0.10 -0.04 4.32 4.34 3d2aA1 THR 45 HG23 -0.03 0.02 -0.04 -0.04 1.22 1.13 3d2aA1 GLY 46 H -0.25 0.35 -0.31 -0.55 8.43 7.66 3d2aA1 GLY 46 HA2 -0.40 0.07 0.23 -0.51 4.01 3.39 3d2aA1 GLY 46 HA3 -0.24 -0.01 0.23 -0.51 4.01 3.49 3d2aA1 THR 47 H -0.46 -0.02 -0.21 -0.55 8.28 7.04 3d2aA1 THR 47 HA -0.40 0.20 0.37 -0.75 4.39 3.80 3d2aA1 THR 47 HB -1.15 0.01 0.10 -0.04 4.32 3.23 3d2aA1 THR 47 HG23 -0.41 0.03 -0.02 -0.04 1.22 0.78 3d2aA1 ASN 48 H -0.45 0.24 0.18 -0.55 8.53 7.95 3d2aA1 ASN 48 HA -0.47 0.09 0.50 -0.75 4.76 4.13 3d2aA1 ASN 48 HB2 -0.69 0.03 0.12 -0.04 2.88 2.29 3d2aA1 ASN 48 HB3 -1.56 0.05 -0.00 -0.04 2.79 1.24 3d2aA1 ASN 48 HD21 -0.08 0.01 -0.18 -0.04 7.03 6.75 3d2aA1 ASN 48 HD22 -0.14 0.07 -0.00 -0.04 7.74 7.62 3d2aA1 TYR 49 H -0.55 0.08 -0.08 -0.55 8.29 7.19 3d2aA1 TYR 49 HA -0.15 0.18 0.39 -0.75 4.56 4.23 3d2aA1 TYR 49 HB2 0.01 0.09 0.06 -0.04 3.06 3.17 3d2aA1 TYR 49 HB3 -0.08 0.06 0.07 -0.04 2.98 2.98 3d2aA1 TYR 49 HD2 -0.06 0.05 -0.15 -0.04 7.15 6.96 3d2aA1 TYR 49 HE2 -0.02 0.04 -0.02 -0.04 6.85 6.80 3d2aA1 ASN 50 H -0.57 -0.01 -0.47 -0.55 8.53 6.94 3d2aA1 ASN 50 HA 0.10 0.27 0.83 -0.75 4.76 5.21 3d2aA1 ASN 50 HB2 -0.59 -0.09 0.05 -0.04 2.88 2.20 3d2aA1 ASN 50 HB3 -0.66 -0.03 -0.03 -0.04 2.79 2.03 3d2aA1 ASN 50 HD21 0.27 0.08 -0.03 -0.04 7.03 7.31 3d2aA1 ASN 50 HD22 -0.35 -0.13 -0.01 -0.04 7.74 7.21 3d2aA1 ASN 51 H -0.50 0.50 -0.04 -0.55 8.53 7.94 3d2aA1 ASN 51 HA -0.48 0.02 0.54 -0.75 4.76 4.08 3d2aA1 ASN 51 HB2 -0.69 0.20 0.03 -0.04 2.88 2.38 3d2aA1 ASN 51 HB3 -1.48 -0.02 -0.07 -0.04 2.79 1.19 3d2aA1 ASN 51 HD21 -0.68 -0.02 -0.06 -0.04 7.03 6.22 3d2aA1 ASN 51 HD22 -1.01 0.09 -0.12 -0.04 7.74 6.65 3d2aA1 GLY 52 H -0.18 0.57 -0.04 -0.55 8.43 8.24 3d2aA1 GLY 52 HA2 0.11 0.03 0.36 -0.51 4.01 4.01 3d2aA1 GLY 52 HA3 0.29 0.15 0.26 -0.51 4.01 4.21 3d2aA1 PRO 53 HA 0.14 0.05 0.44 -0.51 4.44 4.55 3d2aA1 PRO 53 HB2 0.17 0.06 0.01 -0.04 2.28 2.47 3d2aA1 PRO 53 HB3 0.14 0.03 0.05 -0.04 2.02 2.20 3d2aA1 PRO 53 HG2 0.18 0.21 0.09 -0.04 2.03 2.46 3d2aA1 PRO 53 HG3 0.19 0.01 0.01 -0.04 2.03 2.19 3d2aA1 PRO 53 HD2 0.06 0.02 -0.64 -0.04 3.68 3.09 3d2aA1 PRO 53 HD3 0.20 0.12 -0.06 -0.04 3.65 3.88 3d2aA1 VAL 54 H 0.12 0.31 -0.31 -0.55 8.24 7.80 3d2aA1 VAL 54 HA 0.17 0.05 0.43 -0.75 4.13 4.03 3d2aA1 VAL 54 HB 0.32 0.10 0.16 -0.04 2.12 2.66 3d2aA1 VAL 54 HG13 0.13 -0.00 -0.08 -0.04 0.97 0.98 3d2aA1 VAL 54 HG23 0.31 0.02 0.11 -0.04 0.95 1.35 3d2aA1 LEU 55 H 0.11 0.57 -0.17 -0.55 8.37 8.34 3d2aA1 LEU 55 HA -0.04 -0.02 0.37 -0.75 4.35 3.91 3d2aA1 LEU 55 HB2 0.11 -0.03 0.02 -0.04 1.64 1.70 3d2aA1 LEU 55 HB3 -0.17 0.18 0.10 -0.04 1.64 1.72 3d2aA1 LEU 55 HG -0.65 0.02 -0.19 -0.04 1.64 0.78 3d2aA1 LEU 55 HD13 -0.09 -0.02 -0.07 -0.04 0.93 0.72 3d2aA1 LEU 55 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.75 3d2aA1 SER 56 H -0.07 0.48 -0.18 -0.55 8.46 8.14 3d2aA1 SER 56 HA -0.26 0.02 0.36 -0.75 4.49 3.85 3d2aA1 SER 56 HB2 0.24 -0.04 0.09 -0.04 3.95 4.20 3d2aA1 SER 56 HB3 0.10 0.12 0.20 -0.04 3.93 4.31 3d2aA1 ARG 57 H 0.06 0.55 -0.10 -0.55 8.46 8.43 3d2aA1 ARG 57 HA 0.04 0.04 0.42 -0.75 4.34 4.08 3d2aA1 ARG 57 HB2 0.08 0.03 0.13 -0.04 1.90 2.10 3d2aA1 ARG 57 HB3 0.11 0.06 0.15 -0.04 1.80 2.08 3d2aA1 ARG 57 HG2 0.05 -0.01 -0.11 -0.04 1.67 1.55 3d2aA1 ARG 57 HG3 0.05 -0.00 0.04 -0.04 1.67 1.71 3d2aA1 ARG 57 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.22 3d2aA1 ARG 57 HD3 0.08 -0.01 0.00 -0.04 3.22 3.25 3d2aA1 PHE 58 H 0.15 0.53 -0.15 -0.55 8.34 8.32 3d2aA1 PHE 58 HA -0.06 0.01 0.38 -0.75 4.62 4.20 3d2aA1 PHE 58 HB2 -0.07 0.08 0.12 -0.04 3.15 3.24 3d2aA1 PHE 58 HB3 -0.12 0.06 0.11 -0.04 3.06 3.06 3d2aA1 PHE 58 HD2 -0.09 0.03 -0.12 -0.04 7.28 7.06 3d2aA1 PHE 58 HE2 -0.03 0.00 -0.12 -0.04 7.38 7.19 3d2aA1 PHE 58 HZ 0.09 -0.01 -0.13 -0.04 7.32 7.23 3d2aA1 VAL 59 H 0.00 0.69 -0.10 -0.55 8.24 8.29 3d2aA1 VAL 59 HA -0.10 0.00 0.38 -0.75 4.13 3.65 3d2aA1 VAL 59 HB -0.03 0.08 0.10 -0.04 2.12 2.23 3d2aA1 VAL 59 HG13 0.09 0.00 -0.17 -0.04 0.97 0.85 3d2aA1 VAL 59 HG23 -0.06 0.01 -0.02 -0.04 0.95 0.84 3d2aA1 GLN 60 H -0.02 0.50 -0.17 -0.55 8.47 8.24 3d2aA1 GLN 60 HA -0.01 0.06 0.38 -0.75 4.36 4.03 3d2aA1 GLN 60 HB2 0.03 0.05 0.12 -0.04 2.15 2.31 3d2aA1 GLN 60 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 3d2aA1 GLN 60 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 3d2aA1 GLN 60 HG3 -0.01 -0.02 -0.11 -0.04 2.39 2.21 3d2aA1 GLN 60 HE21 -0.00 0.07 0.01 -0.04 6.97 7.01 3d2aA1 GLN 60 HE22 -0.02 -0.07 0.08 -0.04 7.69 7.63 3d2aA1 LYS 61 H -0.13 0.44 -0.29 -0.55 8.42 7.89 3d2aA1 LYS 61 HA -0.10 0.01 0.43 -0.75 4.32 3.91 3d2aA1 LYS 61 HB2 -0.12 0.05 0.12 -0.04 1.87 1.88 3d2aA1 LYS 61 HB3 -0.34 0.11 0.12 -0.04 1.79 1.64 3d2aA1 LYS 61 HG2 -0.12 -0.05 -0.01 -0.04 1.46 1.25 3d2aA1 LYS 61 HG3 -0.16 -0.01 -0.10 -0.04 1.46 1.15 3d2aA1 LYS 61 HD2 -0.07 0.00 0.10 -0.04 1.69 1.68 3d2aA1 LYS 61 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.59 3d2aA1 LYS 61 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 3d2aA1 LYS 61 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.91 3d2aA1 VAL 62 H -0.37 0.46 -0.14 -0.55 8.24 7.64 3d2aA1 VAL 62 HA -0.44 -0.00 0.41 -0.75 4.13 3.35 3d2aA1 VAL 62 HB -0.34 0.15 0.14 -0.04 2.12 2.02 3d2aA1 VAL 62 HG13 -0.44 -0.01 -0.17 -0.04 0.97 0.31 3d2aA1 VAL 62 HG23 -1.10 0.03 -0.03 -0.04 0.95 -0.20 3d2aA1 LEU 63 H -0.13 0.56 -0.16 -0.55 8.37 8.09 3d2aA1 LEU 63 HA -0.05 -0.02 0.35 -0.75 4.35 3.87 3d2aA1 LEU 63 HB2 -0.04 0.05 0.12 -0.04 1.64 1.74 3d2aA1 LEU 63 HB3 -0.02 0.11 -0.03 -0.04 1.64 1.65 3d2aA1 LEU 63 HG -0.04 0.10 -0.05 -0.04 1.64 1.61 3d2aA1 LEU 63 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.84 3d2aA1 LEU 63 HD23 -0.01 0.00 -0.43 -0.04 0.89 0.41 3d2aA1 ASP 64 H -0.07 0.48 -0.17 -0.55 8.40 8.09 3d2aA1 ASP 64 HA -0.03 0.05 0.42 -0.75 4.63 4.32 3d2aA1 ASP 64 HB2 -0.05 0.06 0.15 -0.04 2.71 2.83 3d2aA1 ASP 64 HB3 -0.03 -0.07 0.02 -0.04 2.70 2.58 3d2aA1 GLU 65 H -0.08 0.49 -0.14 -0.55 8.60 8.33 3d2aA1 GLU 65 HA -0.02 0.02 0.51 -0.75 4.29 4.05 3d2aA1 GLU 65 HB2 -0.04 0.05 0.13 -0.04 2.09 2.19 3d2aA1 GLU 65 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 3d2aA1 GLU 65 HG2 -0.03 -0.09 0.03 -0.04 2.34 2.20 3d2aA1 GLU 65 HG3 -0.09 0.53 0.15 -0.04 2.34 2.89 3d2aA1 THR 66 H -0.03 0.55 -0.02 -0.55 8.28 8.23 3d2aA1 THR 66 HA 0.03 0.10 0.67 -0.75 4.39 4.43 3d2aA1 THR 66 HB 0.04 -0.02 0.10 -0.04 4.32 4.40 3d2aA1 THR 66 HG23 0.10 0.00 0.06 -0.04 1.22 1.33 3d2aA1 GLY 67 H -0.01 0.54 -0.11 -0.55 8.43 8.31 3d2aA1 GLY 67 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 3d2aA1 GLY 67 HA3 -0.00 0.04 0.56 -0.51 4.01 4.10 3d2aA1 ALA 68 H -0.00 -0.02 -0.27 -0.55 8.40 7.56 3d2aA1 ALA 68 HA 0.00 0.06 0.46 -0.75 4.34 4.11 3d2aA1 ALA 68 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 3d2aA1 LYS 69 H 0.01 0.08 0.20 -0.55 8.42 8.15 3d2aA1 LYS 69 HA 0.00 0.15 0.63 -0.75 4.32 4.34 3d2aA1 LYS 69 HB2 0.00 0.00 0.10 -0.04 1.87 1.93 3d2aA1 LYS 69 HB3 0.00 -0.03 0.09 -0.04 1.79 1.81 3d2aA1 LYS 69 HG2 0.00 0.07 -0.06 -0.04 1.46 1.42 3d2aA1 LYS 69 HG3 0.00 -0.02 0.07 -0.04 1.46 1.47 3d2aA1 LYS 69 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 3d2aA1 LYS 69 HD3 0.00 0.00 -0.05 -0.04 1.68 1.59 3d2aA1 LYS 69 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 3d2aA1 LYS 69 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 3d2aA1 LYS 70 H 0.01 0.10 0.08 -0.55 8.42 8.06 3d2aA1 LYS 70 HA 0.02 0.26 0.69 -0.75 4.32 4.54 3d2aA1 LYS 70 HB2 0.02 -0.08 -0.18 -0.04 1.87 1.59 3d2aA1 LYS 70 HB3 0.02 -0.02 -0.37 -0.04 1.79 1.38 3d2aA1 LYS 70 HG2 0.01 0.19 -0.27 -0.04 1.46 1.34 3d2aA1 LYS 70 HG3 0.01 -0.14 -0.54 -0.04 1.46 0.75 3d2aA1 LYS 70 HD2 0.00 -0.07 -0.27 -0.04 1.69 1.32 3d2aA1 LYS 70 HD3 -0.00 0.06 -0.63 -0.04 1.68 1.07 3d2aA1 LYS 70 HE2 -0.00 0.16 -0.15 -0.04 2.99 2.95 3d2aA1 LYS 70 HE3 0.00 -0.08 -0.12 -0.04 2.99 2.75 3d2aA1 VAL 71 H 0.04 0.61 0.34 -0.55 8.24 8.67 3d2aA1 VAL 71 HA 0.04 0.27 0.98 -0.75 4.13 4.67 3d2aA1 VAL 71 HB 0.03 0.07 0.07 -0.04 2.12 2.25 3d2aA1 VAL 71 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.76 3d2aA1 VAL 71 HG23 0.06 0.01 -0.12 -0.04 0.95 0.86 3d2aA1 ASP 72 H 0.06 0.71 0.39 -0.55 8.40 9.02 3d2aA1 ASP 72 HA 0.02 0.06 1.01 -0.75 4.63 4.96 3d2aA1 ASP 72 HB2 0.08 0.04 0.07 -0.04 2.71 2.86 3d2aA1 ASP 72 HB3 0.03 0.01 0.08 -0.04 2.70 2.78 3d2aA1 ILE 73 H -0.01 0.68 0.41 -0.55 8.25 8.78 3d2aA1 ILE 73 HA -0.02 0.30 1.20 -0.75 4.18 4.90 3d2aA1 ILE 73 HB 0.02 -0.02 0.07 -0.04 1.89 1.92 3d2aA1 ILE 73 HG12 0.03 0.04 -0.06 -0.04 1.49 1.45 3d2aA1 ILE 73 HG13 0.05 0.00 -0.51 -0.04 1.21 0.72 3d2aA1 ILE 73 HG23 0.01 -0.02 -0.23 -0.04 0.93 0.65 3d2aA1 ILE 73 HD13 0.15 -0.02 -0.13 -0.04 0.88 0.84 3d2aA1 VAL 74 H -0.11 0.58 0.29 -0.55 8.24 8.45 3d2aA1 VAL 74 HA -0.00 0.30 1.02 -0.75 4.13 4.69 3d2aA1 VAL 74 HB -0.17 -0.04 0.11 -0.04 2.12 1.97 3d2aA1 VAL 74 HG13 0.09 -0.02 -0.14 -0.04 0.97 0.86 3d2aA1 VAL 74 HG23 -0.09 0.01 -0.15 -0.04 0.95 0.69 3d2aA1 ALA 75 H 0.07 0.70 0.37 -0.55 8.40 9.00 3d2aA1 ALA 75 HA 0.15 0.19 1.12 -0.75 4.34 5.05 3d2aA1 ALA 75 HB3 0.08 -0.04 -0.28 -0.04 1.41 1.14 3d2aA1 HIS 76 H 0.33 0.71 0.28 -0.55 8.41 9.19 3d2aA1 HIS 76 HA 0.05 0.26 1.03 -0.75 4.63 5.21 3d2aA1 HIS 76 HB2 -0.01 0.07 -0.08 -0.04 3.26 3.20 3d2aA1 HIS 76 HB3 0.04 -0.08 0.10 -0.04 3.20 3.22 3d2aA1 HIS 76 HD2 -0.17 0.08 0.03 -0.04 6.97 6.87 3d2aA1 HIS 76 HE1 -0.26 -0.05 -0.07 -0.04 7.75 7.33 3d2aA1 SER 77 H -0.31 0.65 0.06 -0.55 8.46 8.31 3d2aA1 SER 77 HA -0.08 0.43 0.42 -0.75 4.49 4.51 3d2aA1 SER 77 HB2 -0.75 0.05 -0.11 -0.04 3.95 3.10 3d2aA1 SER 77 HB3 -0.11 -0.15 0.20 -0.04 3.93 3.83 3d2aA1 MET 78 H -0.05 0.11 0.30 -0.55 8.47 8.28 3d2aA1 MET 78 HA -0.07 0.05 0.48 -0.75 4.52 4.23 3d2aA1 MET 78 HB2 -0.07 0.01 0.23 -0.04 2.15 2.27 3d2aA1 MET 78 HB3 -0.07 -0.04 0.14 -0.04 2.03 2.02 3d2aA1 MET 78 HG2 -0.16 0.13 0.08 -0.04 2.63 2.65 3d2aA1 MET 78 HG3 -0.17 -0.01 0.07 -0.04 2.56 2.41 3d2aA1 MET 78 HE3 -0.17 0.02 0.01 -0.04 2.10 1.92 3d2aA1 GLY 79 H 0.01 0.43 -0.38 -0.55 8.43 7.95 3d2aA1 GLY 79 HA2 0.02 0.05 0.28 -0.51 4.01 3.85 3d2aA1 GLY 79 HA3 0.10 0.20 0.05 -0.51 4.01 3.85 3d2aA1 GLY 80 H 0.01 0.44 -0.63 -0.55 8.43 7.71 3d2aA1 GLY 80 HA2 0.07 0.10 0.29 -0.51 4.01 3.96 3d2aA1 GLY 80 HA3 0.04 -0.01 0.10 -0.51 4.01 3.62 3d2aA1 ALA 81 H -0.03 0.12 -0.28 -0.55 8.40 7.66 3d2aA1 ALA 81 HA 0.00 0.12 0.37 -0.75 4.34 4.08 3d2aA1 ALA 81 HB3 -0.07 0.09 0.02 -0.04 1.41 1.41 3d2aA1 ASN 82 H -0.06 0.53 -0.21 -0.55 8.53 8.24 3d2aA1 ASN 82 HA -0.08 -0.03 0.32 -0.75 4.76 4.22 3d2aA1 ASN 82 HB2 -0.07 0.14 0.02 -0.04 2.88 2.92 3d2aA1 ASN 82 HB3 -0.19 -0.05 -0.15 -0.04 2.79 2.35 3d2aA1 ASN 82 HD21 -0.36 0.33 -0.19 -0.04 7.03 6.77 3d2aA1 ASN 82 HD22 -0.28 -0.14 -0.15 -0.04 7.74 7.14 3d2aA1 THR 83 H 0.06 0.50 -0.33 -0.55 8.28 7.97 3d2aA1 THR 83 HA 0.20 0.01 0.37 -0.75 4.39 4.21 3d2aA1 THR 83 HB 0.11 0.08 0.09 -0.04 4.32 4.56 3d2aA1 THR 83 HG23 0.15 0.00 -0.21 -0.04 1.22 1.12 3d2aA1 LEU 84 H 0.11 0.56 -0.14 -0.55 8.37 8.35 3d2aA1 LEU 84 HA 0.13 0.07 0.36 -0.75 4.35 4.16 3d2aA1 LEU 84 HB2 0.07 0.06 0.13 -0.04 1.64 1.85 3d2aA1 LEU 84 HB3 0.04 0.00 -0.01 -0.04 1.64 1.63 3d2aA1 LEU 84 HG 0.09 0.11 0.02 -0.04 1.64 1.82 3d2aA1 LEU 84 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 3d2aA1 LEU 84 HD23 0.09 0.00 -0.08 -0.04 0.89 0.86 3d2aA1 TYR 85 H 0.20 0.48 -0.31 -0.55 8.29 8.11 3d2aA1 TYR 85 HA 0.02 0.04 0.42 -0.75 4.56 4.29 3d2aA1 TYR 85 HB2 -0.00 0.04 0.08 -0.04 3.06 3.14 3d2aA1 TYR 85 HB3 0.01 0.12 0.15 -0.04 2.98 3.22 3d2aA1 TYR 85 HD2 0.03 0.04 -0.09 -0.04 7.15 7.09 3d2aA1 TYR 85 HE2 0.06 0.03 -0.09 -0.04 6.85 6.81 3d2aA1 TYR 86 H 0.31 0.55 -0.13 -0.55 8.29 8.47 3d2aA1 TYR 86 HA 0.04 -0.05 0.38 -0.75 4.56 4.17 3d2aA1 TYR 86 HB2 0.10 -0.03 0.11 -0.04 3.06 3.21 3d2aA1 TYR 86 HB3 0.08 0.20 0.17 -0.04 2.98 3.38 3d2aA1 TYR 86 HD2 0.05 0.00 -0.04 -0.04 7.15 7.13 3d2aA1 TYR 86 HE2 0.03 0.03 -0.12 -0.04 6.85 6.75 3d2aA1 ILE 87 H 0.03 0.51 -0.29 -0.55 8.25 7.95 3d2aA1 ILE 87 HA -0.39 -0.16 0.21 -0.75 4.18 3.08 3d2aA1 ILE 87 HB 0.04 0.05 0.05 -0.04 1.89 1.99 3d2aA1 ILE 87 HG12 -0.12 0.05 -0.20 -0.04 1.49 1.19 3d2aA1 ILE 87 HG13 0.01 -0.01 -0.08 -0.04 1.21 1.10 3d2aA1 ILE 87 HG23 0.01 0.02 -0.30 -0.04 0.93 0.62 3d2aA1 ILE 87 HD13 0.10 -0.00 -0.19 -0.04 0.88 0.75 3d2aA1 LYS 88 H -0.05 0.61 -0.07 -0.55 8.42 8.35 3d2aA1 LYS 88 HA -0.07 0.11 0.58 -0.75 4.32 4.19 3d2aA1 LYS 88 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.85 3d2aA1 LYS 88 HB3 -0.05 -0.01 0.11 -0.04 1.79 1.79 3d2aA1 LYS 88 HG2 -0.06 0.01 -0.23 -0.04 1.46 1.13 3d2aA1 LYS 88 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.38 3d2aA1 LYS 88 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.59 3d2aA1 LYS 88 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.53 3d2aA1 LYS 88 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 3d2aA1 LYS 88 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.90 3d2aA1 ASN 89 H -0.27 0.50 0.08 -0.55 8.53 8.29 3d2aA1 ASN 89 HA -0.18 0.16 0.79 -0.75 4.76 4.77 3d2aA1 ASN 89 HB2 -1.25 0.07 0.09 -0.04 2.88 1.75 3d2aA1 ASN 89 HB3 -0.54 -0.07 0.01 -0.04 2.79 2.16 3d2aA1 ASN 89 HD21 -0.03 0.03 -0.05 -0.04 7.03 6.94 3d2aA1 ASN 89 HD22 -0.23 0.01 0.08 -0.04 7.74 7.56 3d2aA1 LEU 90 H -0.21 0.25 -0.11 -0.55 8.37 7.76 3d2aA1 LEU 90 HA -0.06 0.20 0.86 -0.75 4.35 4.60 3d2aA1 LEU 90 HB2 0.12 0.11 0.24 -0.04 1.64 2.06 3d2aA1 LEU 90 HB3 0.11 -0.11 0.18 -0.04 1.64 1.78 3d2aA1 LEU 90 HG -0.18 0.02 -0.19 -0.04 1.64 1.25 3d2aA1 LEU 90 HD13 0.28 -0.01 -0.22 -0.04 0.93 0.94 3d2aA1 LEU 90 HD23 0.04 0.05 -0.17 -0.04 0.89 0.77 3d2aA1 ASP 91 H 0.05 0.06 0.12 -0.55 8.40 8.08 3d2aA1 ASP 91 HA -0.07 0.27 0.82 -0.75 4.63 4.89 3d2aA1 ASP 91 HB2 0.01 0.03 0.15 -0.04 2.71 2.86 3d2aA1 ASP 91 HB3 0.03 0.01 0.02 -0.04 2.70 2.72 3d2aA1 GLY 92 H -0.62 0.51 -0.17 -0.55 8.43 7.61 3d2aA1 GLY 92 HA2 -0.47 0.07 0.33 -0.51 4.01 3.43 3d2aA1 GLY 92 HA3 -1.46 -0.00 0.06 -0.51 4.01 2.10 3d2aA1 GLY 93 H -0.20 0.24 -0.39 -0.55 8.43 7.53 3d2aA1 GLY 93 HA2 -0.09 0.06 0.34 -0.51 4.01 3.82 3d2aA1 GLY 93 HA3 -0.08 0.09 0.29 -0.51 4.01 3.80 3d2aA1 ASN 94 H -0.07 0.22 -0.33 -0.55 8.53 7.80 3d2aA1 ASN 94 HA -0.02 0.22 0.95 -0.75 4.76 5.16 3d2aA1 ASN 94 HB2 -0.01 0.03 0.11 -0.04 2.88 2.97 3d2aA1 ASN 94 HB3 -0.02 -0.06 -0.21 -0.04 2.79 2.46 3d2aA1 ASN 94 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 3d2aA1 ASN 94 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.69 3d2aA1 LYS 95 H -0.05 0.39 -0.08 -0.55 8.42 8.12 3d2aA1 LYS 95 HA 0.01 0.36 0.98 -0.75 4.32 4.92 3d2aA1 LYS 95 HB2 0.07 -0.06 0.03 -0.04 1.87 1.87 3d2aA1 LYS 95 HB3 0.07 -0.03 0.12 -0.04 1.79 1.92 3d2aA1 LYS 95 HG2 0.02 0.14 -0.10 -0.04 1.46 1.48 3d2aA1 LYS 95 HG3 -0.00 -0.11 -0.20 -0.04 1.46 1.11 3d2aA1 LYS 95 HD2 0.11 -0.05 -0.11 -0.04 1.69 1.60 3d2aA1 LYS 95 HD3 0.08 -0.03 -0.06 -0.04 1.68 1.63 3d2aA1 LYS 95 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 3d2aA1 LYS 95 HE3 0.02 0.06 -0.00 -0.04 2.99 3.03 3d2aA1 VAL 96 H -0.02 0.22 -0.01 -0.55 8.24 7.89 3d2aA1 VAL 96 HA 0.03 0.28 1.01 -0.75 4.13 4.69 3d2aA1 VAL 96 HB -0.03 0.05 -0.03 -0.04 2.12 2.07 3d2aA1 VAL 96 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.65 3d2aA1 VAL 96 HG23 0.11 -0.02 -0.20 -0.04 0.95 0.80 3d2aA1 ALA 97 H -0.00 0.47 0.22 -0.55 8.40 8.55 3d2aA1 ALA 97 HA -0.02 0.24 0.89 -0.75 4.34 4.68 3d2aA1 ALA 97 HB3 0.01 -0.02 -0.02 -0.04 1.41 1.34 3d2aA1 ASN 98 H -0.01 0.11 0.25 -0.55 8.53 8.33 3d2aA1 ASN 98 HA -0.11 0.31 1.08 -0.75 4.76 5.28 3d2aA1 ASN 98 HB2 0.02 -0.09 0.11 -0.04 2.88 2.88 3d2aA1 ASN 98 HB3 -0.00 0.07 -0.03 -0.04 2.79 2.78 3d2aA1 ASN 98 HD21 0.06 0.05 -0.07 -0.04 7.03 7.02 3d2aA1 ASN 98 HD22 0.07 -0.02 0.04 -0.04 7.74 7.79 3d2aA1 VAL 99 H -0.20 0.76 0.38 -0.55 8.24 8.63 3d2aA1 VAL 99 HA -0.06 0.23 1.11 -0.75 4.13 4.66 3d2aA1 VAL 99 HB -0.57 0.03 0.02 -0.04 2.12 1.56 3d2aA1 VAL 99 HG13 0.10 -0.04 -0.21 -0.04 0.97 0.77 3d2aA1 VAL 99 HG23 -0.22 0.00 -0.29 -0.04 0.95 0.40 3d2aA1 VAL 100 H 0.01 0.68 0.38 -0.55 8.24 8.76 3d2aA1 VAL 100 HA 0.05 0.30 1.12 -0.75 4.13 4.84 3d2aA1 VAL 100 HB 0.00 -0.06 0.20 -0.04 2.12 2.22 3d2aA1 VAL 100 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 3d2aA1 VAL 100 HG23 0.00 0.02 -0.15 -0.04 0.95 0.78 3d2aA1 THR 101 H 0.09 0.60 0.43 -0.55 8.28 8.86 3d2aA1 THR 101 HA 0.09 0.25 1.13 -0.75 4.39 5.10 3d2aA1 THR 101 HB 0.08 -0.14 0.04 -0.04 4.32 4.25 3d2aA1 THR 101 HG23 0.12 0.02 -0.13 -0.04 1.22 1.19 3d2aA1 LEU 102 H 0.12 0.66 0.38 -0.55 8.37 8.98 3d2aA1 LEU 102 HA 0.08 0.24 0.99 -0.75 4.35 4.90 3d2aA1 LEU 102 HB2 0.22 -0.13 0.17 -0.04 1.64 1.86 3d2aA1 LEU 102 HB3 0.07 -0.02 0.00 -0.04 1.64 1.65 3d2aA1 LEU 102 HG 0.13 0.14 -0.16 -0.04 1.64 1.72 3d2aA1 LEU 102 HD13 0.03 0.00 -0.18 -0.04 0.93 0.74 3d2aA1 LEU 102 HD23 0.04 0.04 -0.32 -0.04 0.89 0.61 3d2aA1 GLY 103 H 0.11 0.84 0.36 -0.55 8.43 9.20 3d2aA1 GLY 103 HA2 0.12 0.05 0.40 -0.51 4.01 4.07 3d2aA1 GLY 103 HA3 0.10 -0.04 0.49 -0.51 4.01 4.05 3d2aA1 GLY 104 H 0.06 0.14 -0.31 -0.55 8.43 7.77 3d2aA1 GLY 104 HA2 -0.01 0.13 0.39 -0.51 4.01 4.00 3d2aA1 GLY 104 HA3 0.02 0.05 0.18 -0.51 4.01 3.75 3d2aA1 ALA 105 H -0.05 0.37 -0.08 -0.55 8.40 8.10 3d2aA1 ALA 105 HA -0.12 0.13 0.42 -0.75 4.34 4.01 3d2aA1 ALA 105 HB3 -0.09 -0.01 0.07 -0.04 1.41 1.33 3d2aA1 ASN 106 H -0.06 0.45 -0.98 -0.55 8.53 7.39 3d2aA1 ASN 106 HA -0.03 -0.09 0.10 -0.75 4.76 3.99 3d2aA1 ASN 106 HB2 -0.06 0.31 0.01 -0.04 2.88 3.11 3d2aA1 ASN 106 HB3 -0.03 0.05 -0.11 -0.04 2.79 2.65 3d2aA1 ASN 106 HD21 0.06 -0.19 -0.02 -0.04 7.03 6.83 3d2aA1 ASN 106 HD22 0.01 0.49 0.00 -0.04 7.74 8.20 3d2aA1 ARG 107 H -0.11 0.54 -0.05 -0.55 8.46 8.29 3d2aA1 ARG 107 HA -0.04 0.29 0.26 -0.75 4.34 4.10 3d2aA1 ARG 107 HB2 -0.12 -0.10 0.02 -0.04 1.90 1.65 3d2aA1 ARG 107 HB3 -0.03 -0.05 -0.00 -0.04 1.80 1.68 3d2aA1 ARG 107 HG2 -0.04 -0.04 -0.03 -0.04 1.67 1.53 3d2aA1 ARG 107 HG3 -0.09 0.18 -0.01 -0.04 1.67 1.71 3d2aA1 ARG 107 HD2 -0.04 0.07 0.03 -0.04 3.22 3.25 3d2aA1 ARG 107 HD3 0.02 -0.13 -0.01 -0.04 3.22 3.06 3d2aA1 LEU 108 H -0.07 0.38 -0.53 -0.55 8.37 7.61 3d2aA1 LEU 108 HA -0.04 0.07 0.47 -0.75 4.35 4.10 3d2aA1 LEU 108 HB2 -0.07 0.05 0.07 -0.04 1.64 1.65 3d2aA1 LEU 108 HB3 -0.06 -0.05 0.10 -0.04 1.64 1.59 3d2aA1 LEU 108 HG -0.09 -0.00 0.00 -0.04 1.64 1.51 3d2aA1 LEU 108 HD13 -0.08 -0.03 0.05 -0.04 0.93 0.82 3d2aA1 LEU 108 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.74 3d2aA1 THR 109 H -0.02 0.39 -0.25 -0.55 8.28 7.85 3d2aA1 THR 109 HA 0.04 0.13 0.88 -0.75 4.39 4.68 3d2aA1 THR 109 HB 0.02 0.11 0.19 -0.04 4.32 4.61 3d2aA1 THR 109 HG23 0.11 -0.03 -0.26 -0.04 1.22 0.99 3d2aA1 THR 110 H -0.01 0.48 0.21 -0.55 8.28 8.41 3d2aA1 THR 110 HA -0.01 0.13 0.56 -0.75 4.39 4.32 3d2aA1 THR 110 HB -0.00 0.12 -0.19 -0.04 4.32 4.21 3d2aA1 THR 110 HG23 -0.04 -0.00 -0.17 -0.04 1.22 0.97 3d2aA1 GLY 111 H -0.02 0.16 0.13 -0.55 8.43 8.15 3d2aA1 GLY 111 HA2 -0.04 0.22 0.75 -0.51 4.01 4.43 3d2aA1 GLY 111 HA3 -0.02 0.02 0.33 -0.51 4.01 3.83 3d2aA1 LYS 112 H -0.05 0.10 -0.08 -0.55 8.42 7.83 3d2aA1 LYS 112 HA -0.07 0.19 0.97 -0.75 4.32 4.66 3d2aA1 LYS 112 HB2 -0.04 -0.01 -0.01 -0.04 1.87 1.77 3d2aA1 LYS 112 HB3 -0.05 0.11 -0.08 -0.04 1.79 1.73 3d2aA1 LYS 112 HG2 -0.03 0.04 -0.14 -0.04 1.46 1.29 3d2aA1 LYS 112 HG3 -0.03 -0.15 -0.18 -0.04 1.46 1.07 3d2aA1 LYS 112 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.60 3d2aA1 LYS 112 HD3 -0.02 0.04 -0.06 -0.04 1.68 1.60 3d2aA1 LYS 112 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.86 3d2aA1 LYS 112 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 3d2aA1 ALA 113 H -0.15 0.58 0.08 -0.55 8.40 8.36 3d2aA1 ALA 113 HA -0.53 0.03 0.29 -0.75 4.34 3.38 3d2aA1 ALA 113 HB3 -0.57 -0.01 -0.07 -0.04 1.41 0.72 3d2aA1 PRO 114 HA -0.03 0.09 0.42 -0.51 4.44 4.41 3d2aA1 PRO 114 HB2 0.10 -0.01 -0.00 -0.04 2.28 2.32 3d2aA1 PRO 114 HB3 0.00 0.04 0.01 -0.04 2.02 2.03 3d2aA1 PRO 114 HG2 0.01 -0.02 0.06 -0.04 2.03 2.03 3d2aA1 PRO 114 HG3 -0.05 0.07 0.06 -0.04 2.03 2.07 3d2aA1 PRO 114 HD2 -0.24 0.03 0.11 -0.04 3.68 3.54 3d2aA1 PRO 114 HD3 -0.23 0.16 0.23 -0.04 3.65 3.77 3d2aA1 PRO 115 HA 0.11 0.12 0.52 -0.51 4.44 4.68 3d2aA1 PRO 115 HB2 0.02 0.12 0.06 -0.04 2.28 2.44 3d2aA1 PRO 115 HB3 0.03 0.04 0.10 -0.04 2.02 2.16 3d2aA1 PRO 115 HG2 0.01 -0.03 0.07 -0.04 2.03 2.04 3d2aA1 PRO 115 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 3d2aA1 PRO 115 HD2 0.00 0.06 0.21 -0.04 3.68 3.92 3d2aA1 PRO 115 HD3 -0.01 0.16 0.25 -0.04 3.65 4.01 3d2aA1 GLY 116 H 0.03 -0.01 -0.18 -0.55 8.43 7.71 3d2aA1 GLY 116 HA2 -0.01 -0.05 0.33 -0.51 4.01 3.78 3d2aA1 GLY 116 HA3 0.01 0.29 0.88 -0.51 4.01 4.68 3d2aA1 THR 117 H -0.02 0.56 0.09 -0.55 8.28 8.36 3d2aA1 THR 117 HA -0.01 0.24 0.89 -0.75 4.39 4.75 3d2aA1 THR 117 HB -0.02 -0.01 0.09 -0.04 4.32 4.34 3d2aA1 THR 117 HG23 -0.03 -0.01 -0.16 -0.04 1.22 0.99 3d2aA1 ASP 118 H -0.01 0.26 0.06 -0.55 8.40 8.17 3d2aA1 ASP 118 HA -0.00 0.09 0.62 -0.75 4.63 4.57 3d2aA1 ASP 118 HB2 -0.01 0.03 0.20 -0.04 2.71 2.89 3d2aA1 ASP 118 HB3 0.00 0.40 0.29 -0.04 2.70 3.34 3d2aA1 PRO 119 HA 0.00 0.11 0.32 -0.51 4.44 4.35 3d2aA1 PRO 119 HB2 -0.00 -0.01 -0.01 -0.04 2.28 2.22 3d2aA1 PRO 119 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.07 3d2aA1 PRO 119 HG2 -0.00 -0.02 0.09 -0.04 2.03 2.07 3d2aA1 PRO 119 HG3 -0.00 0.09 0.10 -0.04 2.03 2.17 3d2aA1 PRO 119 HD2 -0.00 0.03 0.21 -0.04 3.68 3.88 3d2aA1 PRO 119 HD3 -0.00 0.27 0.41 -0.04 3.65 4.29 3d2aA1 ASN 120 H 0.00 0.02 -0.42 -0.55 8.53 7.58 3d2aA1 ASN 120 HA 0.00 0.21 0.88 -0.75 4.76 5.10 3d2aA1 ASN 120 HB2 0.00 0.00 -0.01 -0.04 2.88 2.83 3d2aA1 ASN 120 HB3 0.00 0.01 0.04 -0.04 2.79 2.80 3d2aA1 ASN 120 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.93 3d2aA1 ASN 120 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 3d2aA1 GLN 121 H 0.00 0.26 -0.17 -0.55 8.47 8.02 3d2aA1 GLN 121 HA 0.01 0.08 0.72 -0.75 4.36 4.41 3d2aA1 GLN 121 HB2 0.01 0.05 -0.14 -0.04 2.15 2.02 3d2aA1 GLN 121 HB3 0.00 -0.11 -0.07 -0.04 2.02 1.81 3d2aA1 GLN 121 HG2 0.00 0.12 -0.45 -0.04 2.40 2.03 3d2aA1 GLN 121 HG3 0.01 0.02 -0.01 -0.04 2.39 2.37 3d2aA1 GLN 121 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.83 3d2aA1 GLN 121 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 3d2aA1 LYS 122 H 0.02 0.08 0.10 -0.55 8.42 8.07 3d2aA1 LYS 122 HA 0.03 0.25 0.69 -0.75 4.32 4.54 3d2aA1 LYS 122 HB2 0.03 -0.08 0.09 -0.04 1.87 1.87 3d2aA1 LYS 122 HB3 0.05 -0.00 -0.04 -0.04 1.79 1.75 3d2aA1 LYS 122 HG2 0.07 0.04 0.18 -0.04 1.46 1.71 3d2aA1 LYS 122 HG3 0.04 -0.03 0.06 -0.04 1.46 1.48 3d2aA1 LYS 122 HD2 0.06 0.04 0.03 -0.04 1.69 1.78 3d2aA1 LYS 122 HD3 0.04 -0.09 -0.01 -0.04 1.68 1.58 3d2aA1 LYS 122 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.88 3d2aA1 LYS 122 HE3 0.03 -0.08 0.02 -0.04 2.99 2.92 3d2aA1 ILE 123 H 0.06 0.60 0.32 -0.55 8.25 8.68 3d2aA1 ILE 123 HA -0.05 0.18 0.56 -0.75 4.18 4.12 3d2aA1 ILE 123 HB 0.15 0.10 0.02 -0.04 1.89 2.11 3d2aA1 ILE 123 HG12 -0.04 0.27 0.04 -0.04 1.49 1.73 3d2aA1 ILE 123 HG13 0.01 0.15 0.13 -0.04 1.21 1.47 3d2aA1 ILE 123 HG23 -0.47 -0.05 -0.35 -0.04 0.93 0.03 3d2aA1 ILE 123 HD13 0.00 -0.05 -0.11 -0.04 0.88 0.68 3d2aA1 LEU 124 H -0.10 0.53 0.33 -0.55 8.37 8.58 3d2aA1 LEU 124 HA 0.10 0.18 0.63 -0.75 4.35 4.51 3d2aA1 LEU 124 HB2 -0.02 -0.06 0.08 -0.04 1.64 1.59 3d2aA1 LEU 124 HB3 0.03 -0.12 -0.33 -0.04 1.64 1.18 3d2aA1 LEU 124 HG 0.01 0.18 -0.06 -0.04 1.64 1.73 3d2aA1 LEU 124 HD13 0.03 0.03 -0.05 -0.04 0.93 0.89 3d2aA1 LEU 124 HD23 0.05 0.01 -0.28 -0.04 0.89 0.62 3d2aA1 TYR 125 H 0.25 0.64 0.33 -0.55 8.29 8.96 3d2aA1 TYR 125 HA 0.03 0.36 1.25 -0.75 4.56 5.45 3d2aA1 TYR 125 HB2 0.03 -0.01 0.08 -0.04 3.06 3.12 3d2aA1 TYR 125 HB3 0.03 -0.10 -0.07 -0.04 2.98 2.80 3d2aA1 TYR 125 HD2 0.02 0.03 -0.16 -0.04 7.15 7.00 3d2aA1 TYR 125 HE2 0.02 0.13 -0.22 -0.04 6.85 6.74 3d2aA1 THR 126 H 0.13 0.55 0.35 -0.55 8.28 8.76 3d2aA1 THR 126 HA 0.08 0.23 1.00 -0.75 4.39 4.95 3d2aA1 THR 126 HB 0.04 -0.05 0.25 -0.04 4.32 4.52 3d2aA1 THR 126 HG23 0.02 0.01 -0.09 -0.04 1.22 1.11 3d2aA1 SER 127 H 0.09 0.63 0.19 -0.55 8.46 8.82 3d2aA1 SER 127 HA 0.11 0.08 1.07 -0.75 4.49 5.00 3d2aA1 SER 127 HB2 0.12 0.01 -0.02 -0.04 3.95 4.02 3d2aA1 SER 127 HB3 0.19 -0.08 0.11 -0.04 3.93 4.11 3d2aA1 ILE 128 H 0.07 0.71 0.35 -0.55 8.25 8.84 3d2aA1 ILE 128 HA -0.17 0.33 1.00 -0.75 4.18 4.59 3d2aA1 ILE 128 HB 0.01 -0.03 0.23 -0.04 1.89 2.05 3d2aA1 ILE 128 HG12 -0.05 0.04 -0.08 -0.04 1.49 1.35 3d2aA1 ILE 128 HG13 0.00 -0.01 -0.18 -0.04 1.21 0.98 3d2aA1 ILE 128 HG23 -0.09 -0.02 -0.08 -0.04 0.93 0.70 3d2aA1 ILE 128 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 3d2aA1 TYR 129 H -0.45 0.69 0.42 -0.55 8.29 8.40 3d2aA1 TYR 129 HA 0.00 -0.03 0.76 -0.75 4.56 4.54 3d2aA1 TYR 129 HB2 -0.00 0.01 0.03 -0.04 3.06 3.07 3d2aA1 TYR 129 HB3 -0.00 0.01 -0.07 -0.04 2.98 2.88 3d2aA1 TYR 129 HD2 -0.01 -0.03 -0.41 -0.04 7.15 6.67 3d2aA1 TYR 129 HE2 0.00 0.01 -0.13 -0.04 6.85 6.69 3d2aA1 SER 130 H 0.13 0.14 0.19 -0.55 8.46 8.38 3d2aA1 SER 130 HA -0.05 0.42 1.07 -0.75 4.49 5.18 3d2aA1 SER 130 HB2 -0.00 0.02 -0.11 -0.04 3.95 3.81 3d2aA1 SER 130 HB3 0.06 0.00 0.04 -0.04 3.93 3.99 3d2aA1 SER 131 H 0.02 0.61 0.39 -0.55 8.46 8.93 3d2aA1 SER 131 HA 0.13 0.08 0.46 -0.75 4.49 4.41 3d2aA1 SER 131 HB2 0.17 0.04 0.15 -0.04 3.95 4.27 3d2aA1 SER 131 HB3 0.25 0.07 0.15 -0.04 3.93 4.36 3d2aA1 ASP 132 H 0.08 -0.02 -0.43 -0.55 8.40 7.47 3d2aA1 ASP 132 HA 0.06 0.28 0.76 -0.75 4.63 4.96 3d2aA1 ASP 132 HB2 0.05 0.01 -0.04 -0.04 2.71 2.70 3d2aA1 ASP 132 HB3 0.04 0.03 0.05 -0.04 2.70 2.78 3d2aA1 ASP 133 H 0.07 0.48 -0.26 -0.55 8.40 8.15 3d2aA1 ASP 133 HA 0.09 -0.15 0.61 -0.75 4.63 4.43 3d2aA1 ASP 133 HB2 0.11 -0.02 0.22 -0.04 2.71 2.98 3d2aA1 ASP 133 HB3 0.06 0.19 0.22 -0.04 2.70 3.13 3d2aA1 MET 134 H 0.03 0.04 0.26 -0.55 8.47 8.25 3d2aA1 MET 134 HA -0.00 0.25 0.68 -0.75 4.52 4.69 3d2aA1 MET 134 HB2 0.00 -0.07 0.10 -0.04 2.15 2.14 3d2aA1 MET 134 HB3 -0.00 0.06 0.15 -0.04 2.03 2.20 3d2aA1 MET 134 HG2 0.02 0.12 -0.04 -0.04 2.63 2.69 3d2aA1 MET 134 HG3 0.01 0.01 0.02 -0.04 2.56 2.56 3d2aA1 MET 134 HE3 0.03 0.02 -0.51 -0.04 2.10 1.60 3d2aA1 ILE 135 H -0.11 -0.11 -0.17 -0.55 8.25 7.31 3d2aA1 ILE 135 HA -0.14 0.29 0.91 -0.75 4.18 4.49 3d2aA1 ILE 135 HB -1.02 -0.11 0.14 -0.04 1.89 0.85 3d2aA1 ILE 135 HG12 -0.07 -0.19 -0.03 -0.04 1.49 1.15 3d2aA1 ILE 135 HG13 -0.09 -0.01 0.03 -0.04 1.21 1.09 3d2aA1 ILE 135 HG23 -0.37 0.02 -0.08 -0.04 0.93 0.47 3d2aA1 ILE 135 HD13 -0.06 0.08 -0.06 -0.04 0.88 0.79 3d2aA1 VAL 136 H -0.24 0.01 0.01 -0.55 8.24 7.47 3d2aA1 VAL 136 HA -0.15 0.21 0.89 -0.75 4.13 4.31 3d2aA1 VAL 136 HB -0.03 -0.06 0.09 -0.04 2.12 2.08 3d2aA1 VAL 136 HG13 -0.12 0.05 -0.38 -0.04 0.97 0.48 3d2aA1 VAL 136 HG23 -0.22 -0.01 -0.08 -0.04 0.95 0.61 3d2aA1 MET 137 H -0.11 0.18 0.02 -0.55 8.47 8.02 3d2aA1 MET 137 HA 0.00 0.16 0.41 -0.75 4.52 4.34 3d2aA1 MET 137 HB2 -0.08 -0.03 0.07 -0.04 2.15 2.07 3d2aA1 MET 137 HB3 0.26 -0.04 0.05 -0.04 2.03 2.26 3d2aA1 MET 137 HG2 0.04 0.03 -0.01 -0.04 2.63 2.64 3d2aA1 MET 137 HG3 0.22 0.05 0.01 -0.04 2.56 2.80 3d2aA1 MET 137 HE3 -0.00 0.05 -0.28 -0.04 2.10 1.83 3d2aA1 ASN 138 H 0.01 0.23 0.17 -0.55 8.53 8.39 3d2aA1 ASN 138 HA -0.24 0.06 0.33 -0.75 4.76 4.16 3d2aA1 ASN 138 HB2 -0.00 0.02 0.09 -0.04 2.88 2.95 3d2aA1 ASN 138 HB3 -0.24 0.04 -0.04 -0.04 2.79 2.50 3d2aA1 ASN 138 HD21 0.14 0.32 -0.06 -0.04 7.03 7.39 3d2aA1 ASN 138 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 3d2aA1 TYR 139 H 0.17 0.09 -0.25 -0.55 8.29 7.75 3d2aA1 TYR 139 HA -0.14 0.10 0.36 -0.75 4.56 4.13 3d2aA1 TYR 139 HB2 -0.06 0.08 0.05 -0.04 3.06 3.09 3d2aA1 TYR 139 HB3 -0.06 -0.02 0.06 -0.04 2.98 2.91 3d2aA1 TYR 139 HD2 -0.05 -0.03 -0.12 -0.04 7.15 6.91 3d2aA1 TYR 139 HE2 -0.04 0.02 -0.07 -0.04 6.85 6.72 3d2aA1 LEU 140 H -0.65 0.29 -0.45 -0.55 8.37 7.01 3d2aA1 LEU 140 HA -0.40 0.12 0.44 -0.75 4.35 3.76 3d2aA1 LEU 140 HB2 -0.39 0.20 -0.00 -0.04 1.64 1.41 3d2aA1 LEU 140 HB3 -0.28 -0.16 -0.05 -0.04 1.64 1.11 3d2aA1 LEU 140 HG -1.43 -0.06 -0.06 -0.04 1.64 0.05 3d2aA1 LEU 140 HD13 -0.23 -0.03 0.00 -0.04 0.93 0.63 3d2aA1 LEU 140 HD23 -0.31 0.02 -0.13 -0.04 0.89 0.43 3d2aA1 SER 141 H -0.31 0.19 -0.30 -0.55 8.46 7.50 3d2aA1 SER 141 HA -0.10 0.07 0.59 -0.75 4.49 4.30 3d2aA1 SER 141 HB2 -0.48 0.05 0.02 -0.04 3.95 3.50 3d2aA1 SER 141 HB3 0.01 -0.11 -0.12 -0.04 3.93 3.67 3d2aA1 ARG 142 H -0.36 0.38 -0.08 -0.55 8.46 7.84 3d2aA1 ARG 142 HA -0.02 -0.05 0.32 -0.75 4.34 3.84 3d2aA1 ARG 142 HB2 -0.09 0.08 0.05 -0.04 1.90 1.90 3d2aA1 ARG 142 HB3 -0.02 0.00 -0.08 -0.04 1.80 1.66 3d2aA1 ARG 142 HG2 -0.26 -0.04 -0.06 -0.04 1.67 1.27 3d2aA1 ARG 142 HG3 -0.44 0.16 -0.04 -0.04 1.67 1.31 3d2aA1 ARG 142 HD2 -0.02 -0.00 -0.06 -0.04 3.22 3.10 3d2aA1 ARG 142 HD3 0.04 0.03 -0.06 -0.04 3.22 3.19 3d2aA1 LEU 143 H 0.04 0.10 0.10 -0.55 8.37 8.06 3d2aA1 LEU 143 HA -0.04 0.26 0.80 -0.75 4.35 4.61 3d2aA1 LEU 143 HB2 0.00 -0.05 0.00 -0.04 1.64 1.55 3d2aA1 LEU 143 HB3 -0.08 -0.04 -0.19 -0.04 1.64 1.29 3d2aA1 LEU 143 HG -0.04 0.03 -0.24 -0.04 1.64 1.35 3d2aA1 LEU 143 HD13 -0.16 -0.02 -0.18 -0.04 0.93 0.54 3d2aA1 LEU 143 HD23 -0.11 0.02 -0.45 -0.04 0.89 0.32 3d2aA1 ASP 144 H -0.04 0.70 0.24 -0.55 8.40 8.75 3d2aA1 ASP 144 HA -0.00 -0.01 0.43 -0.75 4.63 4.29 3d2aA1 ASP 144 HB2 -0.03 0.02 0.27 -0.04 2.71 2.92 3d2aA1 ASP 144 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.66 3d2aA1 GLY 145 H 0.00 0.16 0.22 -0.55 8.43 8.27 3d2aA1 GLY 145 HA2 0.01 0.00 0.37 -0.51 4.01 3.87 3d2aA1 GLY 145 HA3 -0.02 0.12 0.60 -0.51 4.01 4.21 3d2aA1 ALA 146 H -0.00 0.41 -0.30 -0.55 8.40 7.96 3d2aA1 ALA 146 HA 0.08 0.37 0.65 -0.75 4.34 4.69 3d2aA1 ALA 146 HB3 0.04 -0.02 -0.12 -0.04 1.41 1.27 3d2aA1 ARG 147 H 0.09 0.59 0.28 -0.55 8.46 8.87 3d2aA1 ARG 147 HA 0.04 0.12 0.70 -0.75 4.34 4.45 3d2aA1 ARG 147 HB2 0.05 0.08 0.18 -0.04 1.90 2.17 3d2aA1 ARG 147 HB3 0.05 -0.06 0.42 -0.04 1.80 2.18 3d2aA1 ARG 147 HG2 0.02 -0.07 -0.26 -0.04 1.67 1.32 3d2aA1 ARG 147 HG3 0.02 0.02 0.01 -0.04 1.67 1.68 3d2aA1 ARG 147 HD2 0.03 0.34 0.05 -0.04 3.22 3.60 3d2aA1 ARG 147 HD3 0.02 -0.11 -0.03 -0.04 3.22 3.06 3d2aA1 ASN 148 H 0.05 0.28 0.14 -0.55 8.53 8.45 3d2aA1 ASN 148 HA 0.10 0.17 0.83 -0.75 4.76 5.10 3d2aA1 ASN 148 HB2 0.11 0.02 0.15 -0.04 2.88 3.12 3d2aA1 ASN 148 HB3 0.32 -0.04 -0.02 -0.04 2.79 3.00 3d2aA1 ASN 148 HD21 0.05 0.33 -0.01 -0.04 7.03 7.36 3d2aA1 ASN 148 HD22 0.07 0.01 0.04 -0.04 7.74 7.82 3d2aA1 VAL 149 H -0.19 0.77 0.35 -0.55 8.24 8.62 3d2aA1 VAL 149 HA -0.16 0.18 1.00 -0.75 4.13 4.40 3d2aA1 VAL 149 HB -0.15 -0.08 0.10 -0.04 2.12 1.96 3d2aA1 VAL 149 HG13 -0.12 -0.01 -0.17 -0.04 0.97 0.63 3d2aA1 VAL 149 HG23 -0.04 0.04 -0.26 -0.04 0.95 0.64 3d2aA1 GLN 150 H -0.25 0.22 0.14 -0.55 8.47 8.04 3d2aA1 GLN 150 HA -0.70 0.25 1.06 -0.75 4.36 4.22 3d2aA1 GLN 150 HB2 -0.11 -0.02 0.02 -0.04 2.15 2.01 3d2aA1 GLN 150 HB3 -0.11 0.01 0.15 -0.04 2.02 2.03 3d2aA1 GLN 150 HG2 -0.30 0.04 -0.15 -0.04 2.40 1.95 3d2aA1 GLN 150 HG3 0.05 -0.03 0.00 -0.04 2.39 2.37 3d2aA1 GLN 150 HE21 0.18 0.02 -0.02 -0.04 6.97 7.10 3d2aA1 GLN 150 HE22 0.27 -0.05 -0.08 -0.04 7.69 7.78 3d2aA1 ILE 151 H -0.30 0.60 0.44 -0.55 8.25 8.44 3d2aA1 ILE 151 HA -0.35 0.25 0.92 -0.75 4.18 4.24 3d2aA1 ILE 151 HB -0.13 -0.02 0.10 -0.04 1.89 1.80 3d2aA1 ILE 151 HG12 -0.15 0.11 -0.17 -0.04 1.49 1.24 3d2aA1 ILE 151 HG13 -0.11 -0.14 -0.32 -0.04 1.21 0.60 3d2aA1 ILE 151 HG23 -0.15 0.03 -0.22 -0.04 0.93 0.55 3d2aA1 ILE 151 HD13 -0.09 -0.00 -0.16 -0.04 0.88 0.59 3d2aA1 HIS 152 H -0.08 0.30 0.20 -0.55 8.41 8.29 3d2aA1 HIS 152 HA 0.01 -0.04 1.00 -0.75 4.63 4.84 3d2aA1 HIS 152 HB2 -0.01 0.08 -0.01 -0.04 3.26 3.29 3d2aA1 HIS 152 HB3 0.00 -0.01 0.08 -0.04 3.20 3.24 3d2aA1 HIS 152 HD2 -0.01 0.04 -0.04 -0.04 6.97 6.91 3d2aA1 HIS 152 HE1 0.03 0.02 -0.07 -0.04 7.75 7.68 3d2aA1 GLY 153 H 0.10 0.12 0.13 -0.55 8.43 8.24 3d2aA1 GLY 153 HA2 0.04 0.06 0.30 -0.51 4.01 3.90 3d2aA1 GLY 153 HA3 0.04 0.16 0.47 -0.51 4.01 4.17 3d2aA1 VAL 154 H 0.03 0.03 -0.19 -0.55 8.24 7.56 3d2aA1 VAL 154 HA -0.00 0.22 0.87 -0.75 4.13 4.46 3d2aA1 VAL 154 HB -0.01 -0.09 -0.15 -0.04 2.12 1.82 3d2aA1 VAL 154 HG13 -0.03 0.08 -0.30 -0.04 0.97 0.67 3d2aA1 VAL 154 HG23 -0.04 0.05 -0.30 -0.04 0.95 0.62 3d2aA1 GLY 155 H 0.01 0.15 0.06 -0.55 8.43 8.11 3d2aA1 GLY 155 HA2 0.06 0.28 0.53 -0.51 4.01 4.37 3d2aA1 GLY 155 HA3 0.05 0.06 0.32 -0.51 4.01 3.93 3d2aA1 HIS 156 H 0.16 0.17 0.21 -0.55 8.41 8.40 3d2aA1 HIS 156 HA 0.07 0.11 0.39 -0.75 4.63 4.44 3d2aA1 HIS 156 HB2 0.03 -0.13 0.25 -0.04 3.26 3.36 3d2aA1 HIS 156 HB3 0.04 0.02 0.18 -0.04 3.20 3.41 3d2aA1 HIS 156 HD2 0.05 0.06 -0.06 -0.04 6.97 6.98 3d2aA1 HIS 156 HE1 -0.20 0.25 0.17 -0.04 7.75 7.92 3d2aA1 MET 157 H 0.12 0.12 -0.03 -0.55 8.47 8.13 3d2aA1 MET 157 HA -0.08 0.14 0.54 -0.75 4.52 4.36 3d2aA1 MET 157 HB2 0.04 -0.01 0.04 -0.04 2.15 2.18 3d2aA1 MET 157 HB3 0.01 0.08 0.04 -0.04 2.03 2.12 3d2aA1 MET 157 HG2 0.14 -0.08 0.04 -0.04 2.63 2.69 3d2aA1 MET 157 HG3 0.07 0.10 0.02 -0.04 2.56 2.70 3d2aA1 MET 157 HE3 -0.01 0.01 0.02 -0.04 2.10 2.08 3d2aA1 GLY 158 H 0.02 -0.04 -0.48 -0.55 8.43 7.39 3d2aA1 GLY 158 HA2 0.02 0.13 0.34 -0.51 4.01 3.98 3d2aA1 GLY 158 HA3 -0.00 -0.04 0.24 -0.51 4.01 3.70 3d2aA1 LEU 159 H -0.05 0.37 -0.53 -0.55 8.37 7.61 3d2aA1 LEU 159 HA -0.08 -0.03 0.31 -0.75 4.35 3.79 3d2aA1 LEU 159 HB2 -0.07 0.15 0.02 -0.04 1.64 1.70 3d2aA1 LEU 159 HB3 -0.04 -0.02 -0.06 -0.04 1.64 1.48 3d2aA1 LEU 159 HG 0.01 0.16 -0.07 -0.04 1.64 1.71 3d2aA1 LEU 159 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 3d2aA1 LEU 159 HD23 -0.01 -0.04 -0.12 -0.04 0.89 0.68 3d2aA1 LEU 160 H -0.20 0.36 -0.39 -0.55 8.37 7.59 3d2aA1 LEU 160 HA -0.27 0.07 0.39 -0.75 4.35 3.79 3d2aA1 LEU 160 HB2 -0.16 0.13 0.11 -0.04 1.64 1.67 3d2aA1 LEU 160 HB3 -0.51 0.13 0.16 -0.04 1.64 1.38 3d2aA1 LEU 160 HG -0.82 -0.08 0.02 -0.04 1.64 0.72 3d2aA1 LEU 160 HD13 -0.56 0.00 0.09 -0.04 0.93 0.42 3d2aA1 LEU 160 HD23 -0.82 0.01 -0.09 -0.04 0.89 -0.05 3d2aA1 TYR 161 H -0.04 0.39 -0.44 -0.55 8.29 7.65 3d2aA1 TYR 161 HA -0.02 0.19 0.78 -0.75 4.56 4.75 3d2aA1 TYR 161 HB2 -0.09 -0.01 0.01 -0.04 3.06 2.94 3d2aA1 TYR 161 HB3 -0.06 -0.00 0.13 -0.04 2.98 3.01 3d2aA1 TYR 161 HD2 0.00 0.02 -0.07 -0.04 7.15 7.06 3d2aA1 TYR 161 HE2 -0.00 0.02 -0.01 -0.04 6.85 6.81 3d2aA1 SER 162 H -0.29 0.26 -0.13 -0.55 8.46 7.76 3d2aA1 SER 162 HA -0.25 0.11 0.59 -0.75 4.49 4.19 3d2aA1 SER 162 HB2 -0.14 0.08 0.03 -0.04 3.95 3.88 3d2aA1 SER 162 HB3 -0.21 0.13 0.16 -0.04 3.93 3.97 3d2aA1 SER 163 H -0.26 0.22 0.20 -0.55 8.46 8.07 3d2aA1 SER 163 HA -0.47 0.14 0.37 -0.75 4.49 3.78 3d2aA1 SER 163 HB2 -0.06 0.07 0.04 -0.04 3.95 3.96 3d2aA1 SER 163 HB3 -0.10 0.09 0.12 -0.04 3.93 4.00 3d2aA1 GLN 164 H -0.16 0.06 -0.15 -0.55 8.47 7.68 3d2aA1 GLN 164 HA -0.08 0.15 0.41 -0.75 4.36 4.09 3d2aA1 GLN 164 HB2 -0.07 0.05 0.07 -0.04 2.15 2.16 3d2aA1 GLN 164 HB3 -0.10 -0.08 0.03 -0.04 2.02 1.83 3d2aA1 GLN 164 HG2 -0.09 -0.02 -0.22 -0.04 2.40 2.03 3d2aA1 GLN 164 HG3 -0.06 0.05 -0.01 -0.04 2.39 2.32 3d2aA1 GLN 164 HE21 -0.03 0.02 0.01 -0.04 6.97 6.93 3d2aA1 GLN 164 HE22 -0.04 0.04 -0.02 -0.04 7.69 7.63 3d2aA1 VAL 165 H -0.20 0.02 -0.34 -0.55 8.24 7.17 3d2aA1 VAL 165 HA -0.09 0.04 0.34 -0.75 4.13 3.67 3d2aA1 VAL 165 HB -0.23 0.16 0.11 -0.04 2.12 2.13 3d2aA1 VAL 165 HG13 -0.04 0.04 -0.16 -0.04 0.97 0.77 3d2aA1 VAL 165 HG23 -0.10 -0.04 0.01 -0.04 0.95 0.78 3d2aA1 TYR 166 H -0.31 0.48 -0.25 -0.55 8.29 7.66 3d2aA1 TYR 166 HA -0.40 0.02 0.31 -0.75 4.56 3.73 3d2aA1 TYR 166 HB2 -0.67 0.14 0.13 -0.04 3.06 2.61 3d2aA1 TYR 166 HB3 -2.36 0.01 -0.07 -0.04 2.98 0.52 3d2aA1 TYR 166 HD2 -0.32 -0.04 -0.11 -0.04 7.15 6.63 3d2aA1 TYR 166 HE2 -0.14 0.06 -0.18 -0.04 6.85 6.56 3d2aA1 SER 167 H -0.12 0.47 -0.18 -0.55 8.46 8.09 3d2aA1 SER 167 HA 0.09 0.05 0.38 -0.75 4.49 4.26 3d2aA1 SER 167 HB2 0.01 0.01 0.11 -0.04 3.95 4.05 3d2aA1 SER 167 HB3 -0.02 0.10 0.13 -0.04 3.93 4.10 3d2aA1 LEU 168 H -0.04 0.41 -0.28 -0.55 8.37 7.92 3d2aA1 LEU 168 HA 0.01 0.05 0.44 -0.75 4.35 4.09 3d2aA1 LEU 168 HB2 -0.04 0.06 0.09 -0.04 1.64 1.72 3d2aA1 LEU 168 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.52 3d2aA1 LEU 168 HG -0.04 0.17 0.03 -0.04 1.64 1.76 3d2aA1 LEU 168 HD13 -0.07 -0.05 -0.13 -0.04 0.93 0.64 3d2aA1 LEU 168 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 3d2aA1 ILE 169 H -0.03 0.55 -0.20 -0.55 8.25 8.03 3d2aA1 ILE 169 HA -0.02 -0.01 0.43 -0.75 4.18 3.82 3d2aA1 ILE 169 HB -0.05 0.15 0.15 -0.04 1.89 2.09 3d2aA1 ILE 169 HG12 -0.01 -0.07 -0.05 -0.04 1.49 1.32 3d2aA1 ILE 169 HG13 -0.02 0.20 -0.01 -0.04 1.21 1.34 3d2aA1 ILE 169 HG23 -0.15 -0.01 -0.17 -0.04 0.93 0.56 3d2aA1 ILE 169 HD13 0.02 -0.04 -0.14 -0.04 0.88 0.69 3d2aA1 LYS 170 H 0.04 0.58 -0.11 -0.55 8.42 8.37 3d2aA1 LYS 170 HA -0.10 0.03 0.32 -0.75 4.32 3.81 3d2aA1 LYS 170 HB2 0.25 -0.01 0.06 -0.04 1.87 2.13 3d2aA1 LYS 170 HB3 0.17 0.12 0.13 -0.04 1.79 2.16 3d2aA1 LYS 170 HG2 0.25 0.01 -0.23 -0.04 1.46 1.44 3d2aA1 LYS 170 HG3 0.40 0.01 -0.01 -0.04 1.46 1.82 3d2aA1 LYS 170 HD2 0.20 -0.02 -0.03 -0.04 1.69 1.80 3d2aA1 LYS 170 HD3 0.20 -0.04 -0.03 -0.04 1.68 1.78 3d2aA1 LYS 170 HE2 0.18 -0.01 -0.04 -0.04 2.99 3.08 3d2aA1 LYS 170 HE3 0.30 0.09 -0.00 -0.04 2.99 3.33 3d2aA1 GLU 171 H 0.07 0.44 -0.25 -0.55 8.60 8.31 3d2aA1 GLU 171 HA 0.10 0.06 0.32 -0.75 4.29 4.02 3d2aA1 GLU 171 HB2 0.04 0.09 0.12 -0.04 2.09 2.29 3d2aA1 GLU 171 HB3 0.05 -0.02 -0.05 -0.04 1.99 1.93 3d2aA1 GLU 171 HG2 0.06 -0.02 0.01 -0.04 2.34 2.36 3d2aA1 GLU 171 HG3 0.06 0.20 0.06 -0.04 2.34 2.63 3d2aA1 GLY 172 H 0.04 0.51 -0.27 -0.55 8.43 8.16 3d2aA1 GLY 172 HA2 0.04 -0.08 0.34 -0.51 4.01 3.80 3d2aA1 GLY 172 HA3 0.03 0.05 0.24 -0.51 4.01 3.82 3d2aA1 LEU 173 H 0.04 0.73 -0.08 -0.55 8.37 8.52 3d2aA1 LEU 173 HA 0.09 -0.01 0.41 -0.75 4.35 4.09 3d2aA1 LEU 173 HB2 0.12 0.09 0.03 -0.04 1.64 1.85 3d2aA1 LEU 173 HB3 0.31 -0.01 0.04 -0.04 1.64 1.94 3d2aA1 LEU 173 HG -0.11 0.17 -0.02 -0.04 1.64 1.64 3d2aA1 LEU 173 HD13 -0.49 -0.02 -0.12 -0.04 0.93 0.26 3d2aA1 LEU 173 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.66 3d2aA1 ASN 174 H 0.16 0.31 -0.60 -0.55 8.53 7.85 3d2aA1 ASN 174 HA 0.19 0.14 0.75 -0.75 4.76 5.09 3d2aA1 ASN 174 HB2 0.16 0.08 0.09 -0.04 2.88 3.17 3d2aA1 ASN 174 HB3 0.12 -0.06 0.17 -0.04 2.79 2.98 3d2aA1 ASN 174 HD21 0.34 -0.03 -0.05 -0.04 7.03 7.25 3d2aA1 ASN 174 HD22 0.24 -0.04 -0.10 -0.04 7.74 7.79 3d2aA1 GLY 175 H 0.09 0.36 -0.50 -0.55 8.43 7.83 3d2aA1 GLY 175 HA2 0.05 -0.02 0.28 -0.51 4.01 3.81 3d2aA1 GLY 175 HA3 0.05 0.10 0.53 -0.51 4.01 4.18 3d2aA1 GLY 176 H 0.06 0.47 0.10 -0.55 8.43 8.52 3d2aA1 GLY 176 HA2 0.04 0.10 0.46 -0.51 4.01 4.11 3d2aA1 GLY 176 HA3 0.05 -0.06 0.18 -0.51 4.01 3.67 3d2aA1 GLY 177 H 0.04 0.05 -0.40 -0.55 8.43 7.58 3d2aA1 GLY 177 HA2 0.05 0.04 0.45 -0.51 4.01 4.05 3d2aA1 GLY 177 HA3 0.05 -0.05 0.04 -0.51 4.01 3.54 3d2aA1 GLN 178 H 0.10 0.45 0.45 -0.55 8.47 8.92 3d2aA1 GLN 178 HA 0.06 0.25 0.82 -0.75 4.36 4.74 3d2aA1 GLN 178 HB2 0.06 -0.07 -0.10 -0.04 2.15 2.00 3d2aA1 GLN 178 HB3 0.05 -0.05 0.07 -0.04 2.02 2.05 3d2aA1 GLN 178 HG2 0.04 0.17 -0.18 -0.04 2.40 2.38 3d2aA1 GLN 178 HG3 0.05 -0.05 -0.39 -0.04 2.39 1.96 3d2aA1 GLN 178 HE21 0.03 -0.06 -0.02 -0.04 6.97 6.87 3d2aA1 GLN 178 HE22 0.03 0.08 -0.04 -0.04 7.69 7.71 3d2aA1 ASN 179 H 0.06 0.17 0.02 -0.55 8.53 8.23 3d2aA1 ASN 179 HA 0.07 0.16 0.50 -0.75 4.76 4.74 3d2aA1 ASN 179 HB2 0.20 0.17 -0.04 -0.04 2.88 3.16 3d2aA1 ASN 179 HB3 0.09 -0.01 0.09 -0.04 2.79 2.92 3d2aA1 ASN 179 HD21 0.11 -0.03 -0.58 -0.04 7.03 6.49 3d2aA1 ASN 179 HD22 0.32 0.56 -0.06 -0.04 7.74 8.52 3d2aA1 THR 180 H 0.03 0.30 0.25 -0.55 8.28 8.31 3d2aA1 THR 180 HA 0.02 0.23 0.78 -0.75 4.39 4.67 3d2aA1 THR 180 HB 0.01 -0.00 0.22 -0.04 4.32 4.51 3d2aA1 THR 180 HG23 0.02 0.01 0.01 -0.04 1.22 1.23 3d2aA1 ASN 181 H 0.01 0.09 -0.43 -0.55 8.53 7.66 3d2aA1 ASN 181 HA 0.00 0.15 0.50 -0.75 4.76 4.66 3d2aA1 ASN 181 HB2 -0.01 0.16 0.03 -0.04 2.88 3.02 3d2aA1 ASN 181 HB3 -0.01 -0.00 0.01 -0.04 2.79 2.75 3d2aA1 ASN 181 HD21 -0.06 0.32 0.13 -0.04 7.03 7.37 3d2aA1 ASN 181 HD22 -0.07 0.42 0.07 -0.04 7.74 8.12