============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 22 1.000 -16.181 5.048 17.686 -99.200 -91.000 TRP 30 1.040 -21.713 8.949 16.542 -99.200 -91.000 TRP6 30 1.020 -19.509 9.045 17.375 -99.200 -91.000 TYR 31 0.840 -23.201 12.303 8.500 -99.200 -91.000 PHE 34 1.000 -23.739 15.235 14.234 -99.200 -91.000 PHE 48 1.000 -18.638 19.034 22.608 -99.200 -91.000 TYR 52 0.840 -18.022 16.434 27.168 -99.200 -91.000 PHE 55 1.000 -24.117 11.019 27.979 -99.200 -91.000 PHE 56 1.000 -18.125 14.212 32.868 -99.200 -91.000 TYR 64 0.840 -12.525 19.401 29.467 -99.200 -91.000 HIS 67 0.900 -12.354 27.215 28.328 -99.200 -91.000 PHE 69 1.000 -18.975 23.878 19.722 -99.200 -91.000 PHE 72 1.000 -11.085 19.395 18.628 -99.200 -91.000 PHE 82 1.000 -20.083 11.869 12.551 -99.200 -91.000 TYR 85 0.840 -20.762 14.563 17.898 -99.200 -91.000 HIS 90 0.900 -12.710 9.388 19.528 -99.200 -91.000 TRP 102 1.040 -8.005 19.448 21.782 -99.200 -91.000 TRP6 102 1.020 -8.122 18.358 23.882 -99.200 -91.000 PHE 104 1.000 -0.236 26.789 21.385 -99.200 -91.000 TYR 107 0.840 -3.787 23.566 28.960 -99.200 -91.000 PHE 127 1.000 -8.448 21.469 40.613 -99.200 -91.000 TRP 152 1.040 3.652 31.145 33.563 -99.200 -91.000 TRP6 152 1.020 2.681 30.519 31.493 -99.200 -91.000 TYR 154 0.840 7.901 21.142 36.997 -99.200 -91.000 PHE 155 1.000 4.973 24.414 29.354 -99.200 -91.000 PHE 168 1.000 1.430 22.731 24.856 -99.200 -91.000 PHE 184 1.000 -6.214 18.284 36.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8nA1 GLY 2 HA2 0.01 -0.10 0.17 -0.51 4.01 3.58 2d8nA1 GLY 2 HA3 0.01 -0.01 0.12 -0.51 4.01 3.62 2d8nA1 ASN 3 H 0.00 0.07 0.04 -0.55 8.53 8.10 2d8nA1 ASN 3 HA 0.00 -0.03 0.29 -0.75 4.76 4.27 2d8nA1 ASN 3 HB2 0.00 0.15 0.02 -0.04 2.88 3.01 2d8nA1 ASN 3 HB3 0.00 0.06 0.23 -0.04 2.79 3.04 2d8nA1 ASN 3 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 2d8nA1 ASN 3 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 2d8nA1 SER 4 H 0.01 0.08 -0.26 -0.55 8.46 7.74 2d8nA1 SER 4 HA 0.01 0.11 0.70 -0.75 4.49 4.55 2d8nA1 SER 4 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.86 2d8nA1 SER 4 HB3 0.00 0.10 -0.24 -0.04 3.93 3.75 2d8nA1 LYS 5 H 0.01 0.24 0.02 -0.55 8.42 8.14 2d8nA1 LYS 5 HA 0.01 0.21 0.92 -0.75 4.32 4.71 2d8nA1 LYS 5 HB2 0.02 -0.04 -0.03 -0.04 1.87 1.77 2d8nA1 LYS 5 HB3 0.03 -0.10 -0.05 -0.04 1.79 1.63 2d8nA1 LYS 5 HG2 0.01 0.11 -0.15 -0.04 1.46 1.38 2d8nA1 LYS 5 HG3 0.02 0.01 -0.07 -0.04 1.46 1.37 2d8nA1 LYS 5 HD2 0.02 -0.08 0.01 -0.04 1.69 1.59 2d8nA1 LYS 5 HD3 0.01 0.01 0.20 -0.04 1.68 1.87 2d8nA1 LYS 5 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 2d8nA1 LYS 5 HE3 0.01 0.03 0.03 -0.04 2.99 3.01 2d8nA1 SER 6 H 0.01 0.25 0.11 -0.55 8.46 8.29 2d8nA1 SER 6 HA 0.03 0.13 0.50 -0.75 4.49 4.40 2d8nA1 SER 6 HB2 0.00 0.05 0.05 -0.04 3.95 4.01 2d8nA1 SER 6 HB3 0.01 0.08 0.11 -0.04 3.93 4.09 2d8nA1 GLY 7 H 0.03 -0.06 -0.22 -0.55 8.43 7.63 2d8nA1 GLY 7 HA2 0.03 0.27 0.57 -0.51 4.01 4.37 2d8nA1 GLY 7 HA3 0.01 -0.01 0.25 -0.51 4.01 3.75 2d8nA1 ALA 8 H 0.08 0.34 -0.55 -0.55 8.40 7.73 2d8nA1 ALA 8 HA 0.06 0.04 0.54 -0.75 4.34 4.22 2d8nA1 ALA 8 HB3 0.01 -0.00 0.00 -0.04 1.41 1.38 2d8nA1 LEU 9 H -0.07 0.04 0.11 -0.55 8.37 7.91 2d8nA1 LEU 9 HA -0.63 0.21 0.51 -0.75 4.35 3.68 2d8nA1 LEU 9 HB2 -0.24 0.04 0.13 -0.04 1.64 1.52 2d8nA1 LEU 9 HB3 -0.17 -0.12 0.20 -0.04 1.64 1.51 2d8nA1 LEU 9 HG -0.25 -0.08 -0.11 -0.04 1.64 1.15 2d8nA1 LEU 9 HD13 -1.16 0.02 -0.00 -0.04 0.93 -0.25 2d8nA1 LEU 9 HD23 -0.28 0.01 -0.12 -0.04 0.89 0.46 2d8nA1 SER 10 H -0.10 0.10 0.05 -0.55 8.46 7.96 2d8nA1 SER 10 HA -0.05 0.08 0.33 -0.75 4.49 4.10 2d8nA1 SER 10 HB2 -0.07 0.26 0.42 -0.04 3.95 4.53 2d8nA1 SER 10 HB3 -0.11 0.02 -0.14 -0.04 3.93 3.66 2d8nA1 LYS 11 H -0.03 0.23 0.17 -0.55 8.42 8.24 2d8nA1 LYS 11 HA -0.03 0.17 0.64 -0.75 4.32 4.34 2d8nA1 LYS 11 HB2 -0.02 0.05 0.06 -0.04 1.87 1.93 2d8nA1 LYS 11 HB3 -0.01 0.08 0.10 -0.04 1.79 1.91 2d8nA1 LYS 11 HG2 -0.02 0.04 0.06 -0.04 1.46 1.51 2d8nA1 LYS 11 HG3 -0.01 0.09 0.01 -0.04 1.46 1.51 2d8nA1 LYS 11 HD2 -0.02 0.09 -0.11 -0.04 1.69 1.61 2d8nA1 LYS 11 HD3 -0.03 -0.42 -0.64 -0.04 1.68 0.56 2d8nA1 LYS 11 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.97 2d8nA1 LYS 11 HE3 -0.01 0.09 -0.03 -0.04 2.99 2.99 2d8nA1 GLU 12 H -0.03 0.07 -0.03 -0.55 8.60 8.06 2d8nA1 GLU 12 HA -0.02 0.18 0.50 -0.75 4.29 4.20 2d8nA1 GLU 12 HB2 -0.02 0.05 0.10 -0.04 2.09 2.18 2d8nA1 GLU 12 HB3 -0.03 -0.04 0.11 -0.04 1.99 1.99 2d8nA1 GLU 12 HG2 -0.02 0.00 -0.22 -0.04 2.34 2.06 2d8nA1 GLU 12 HG3 -0.02 0.03 0.04 -0.04 2.34 2.36 2d8nA1 ILE 13 H -0.05 0.06 -0.19 -0.55 8.25 7.53 2d8nA1 ILE 13 HA -0.06 0.10 0.36 -0.75 4.18 3.83 2d8nA1 ILE 13 HB -0.10 0.02 -0.05 -0.04 1.89 1.72 2d8nA1 ILE 13 HG12 -0.06 -0.00 0.02 -0.04 1.49 1.40 2d8nA1 ILE 13 HG13 -0.05 -0.08 0.01 -0.04 1.21 1.05 2d8nA1 ILE 13 HG23 -0.08 0.02 -0.21 -0.04 0.93 0.61 2d8nA1 ILE 13 HD13 -0.08 0.03 0.03 -0.04 0.88 0.82 2d8nA1 LEU 14 H -0.06 0.38 -0.24 -0.55 8.37 7.90 2d8nA1 LEU 14 HA -0.03 0.03 0.30 -0.75 4.35 3.89 2d8nA1 LEU 14 HB2 -0.05 0.38 0.25 -0.04 1.64 2.17 2d8nA1 LEU 14 HB3 -0.02 0.06 0.05 -0.04 1.64 1.69 2d8nA1 LEU 14 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 2d8nA1 LEU 14 HD13 -0.02 0.01 0.05 -0.04 0.93 0.93 2d8nA1 LEU 14 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.81 2d8nA1 GLU 15 H -0.03 0.21 -0.74 -0.55 8.60 7.49 2d8nA1 GLU 15 HA -0.01 0.05 0.43 -0.75 4.29 4.01 2d8nA1 GLU 15 HB2 -0.01 0.26 0.20 -0.04 2.09 2.50 2d8nA1 GLU 15 HB3 -0.02 0.05 0.13 -0.04 1.99 2.12 2d8nA1 GLU 15 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 2d8nA1 GLU 15 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.29 2d8nA1 GLU 16 H -0.03 0.56 0.09 -0.55 8.60 8.67 2d8nA1 GLU 16 HA -0.03 0.03 0.44 -0.75 4.29 3.99 2d8nA1 GLU 16 HB2 -0.03 0.05 0.16 -0.04 2.09 2.23 2d8nA1 GLU 16 HB3 -0.06 0.01 0.11 -0.04 1.99 2.02 2d8nA1 GLU 16 HG2 -0.05 0.03 -0.06 -0.04 2.34 2.22 2d8nA1 GLU 16 HG3 -0.02 0.00 0.06 -0.04 2.34 2.34 2d8nA1 LEU 17 H -0.06 0.57 -0.26 -0.55 8.37 8.07 2d8nA1 LEU 17 HA -0.12 0.06 0.32 -0.75 4.35 3.86 2d8nA1 LEU 17 HB2 -0.06 0.05 0.01 -0.04 1.64 1.60 2d8nA1 LEU 17 HB3 -0.10 -0.02 -0.10 -0.04 1.64 1.38 2d8nA1 LEU 17 HG -0.14 0.02 -0.02 -0.04 1.64 1.46 2d8nA1 LEU 17 HD13 -0.18 -0.05 -0.15 -0.04 0.93 0.51 2d8nA1 LEU 17 HD23 -0.31 0.02 -0.03 -0.04 0.89 0.52 2d8nA1 GLN 18 H -0.01 0.38 -0.18 -0.55 8.47 8.11 2d8nA1 GLN 18 HA 0.04 0.10 0.40 -0.75 4.36 4.15 2d8nA1 GLN 18 HB2 0.01 0.06 0.22 -0.04 2.15 2.40 2d8nA1 GLN 18 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 2d8nA1 GLN 18 HG2 0.06 0.11 0.06 -0.04 2.40 2.58 2d8nA1 GLN 18 HG3 0.05 -0.03 -0.04 -0.04 2.39 2.33 2d8nA1 GLN 18 HE21 0.01 -0.08 -0.01 -0.04 6.97 6.85 2d8nA1 GLN 18 HE22 0.01 0.12 0.02 -0.04 7.69 7.80 2d8nA1 LEU 19 H -0.02 0.33 -0.42 -0.55 8.37 7.72 2d8nA1 LEU 19 HA 0.00 0.03 0.49 -0.75 4.35 4.11 2d8nA1 LEU 19 HB2 -0.01 0.14 0.22 -0.04 1.64 1.94 2d8nA1 LEU 19 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.57 2d8nA1 LEU 19 HG 0.00 -0.00 0.06 -0.04 1.64 1.66 2d8nA1 LEU 19 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 2d8nA1 LEU 19 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.82 2d8nA1 ASN 20 H -0.05 0.38 0.01 -0.55 8.53 8.32 2d8nA1 ASN 20 HA -0.02 0.11 0.65 -0.75 4.76 4.74 2d8nA1 ASN 20 HB2 -0.10 0.02 0.08 -0.04 2.88 2.84 2d8nA1 ASN 20 HB3 -0.11 0.01 0.14 -0.04 2.79 2.79 2d8nA1 ASN 20 HD21 0.03 -0.09 -0.01 -0.04 7.03 6.92 2d8nA1 ASN 20 HD22 -0.02 0.06 0.01 -0.04 7.74 7.75 2d8nA1 THR 21 H -0.02 0.29 -0.45 -0.55 8.28 7.55 2d8nA1 THR 21 HA -0.05 0.26 0.82 -0.75 4.39 4.67 2d8nA1 THR 21 HB 0.25 -0.14 0.14 -0.04 4.32 4.54 2d8nA1 THR 21 HG23 -0.57 0.01 -0.26 -0.04 1.22 0.36 2d8nA1 LYS 22 H 0.11 0.15 0.12 -0.55 8.42 8.24 2d8nA1 LYS 22 HA -0.00 0.24 0.81 -0.75 4.32 4.62 2d8nA1 LYS 22 HB2 -0.20 -0.03 0.04 -0.04 1.87 1.64 2d8nA1 LYS 22 HB3 -0.09 -0.04 0.17 -0.04 1.79 1.79 2d8nA1 LYS 22 HG2 0.03 0.02 -0.04 -0.04 1.46 1.43 2d8nA1 LYS 22 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 2d8nA1 LYS 22 HD2 -0.02 -0.08 0.01 -0.04 1.69 1.56 2d8nA1 LYS 22 HD3 0.00 0.13 -0.18 -0.04 1.68 1.60 2d8nA1 LYS 22 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.88 2d8nA1 LYS 22 HE3 0.03 0.16 -0.04 -0.04 2.99 3.10 2d8nA1 PHE 23 H 0.27 0.10 -0.20 -0.55 8.34 7.96 2d8nA1 PHE 23 HA 0.08 0.09 0.71 -0.75 4.62 4.74 2d8nA1 PHE 23 HB2 0.13 0.05 -0.01 -0.04 3.15 3.28 2d8nA1 PHE 23 HB3 0.18 -0.04 -0.06 -0.04 3.06 3.09 2d8nA1 PHE 23 HD2 0.22 -0.06 -0.02 -0.04 7.28 7.38 2d8nA1 PHE 23 HE2 0.11 0.06 -0.05 -0.04 7.38 7.47 2d8nA1 PHE 23 HZ -0.18 0.06 -0.05 -0.04 7.32 7.11 2d8nA1 SER 24 H 0.21 0.07 0.18 -0.55 8.46 8.38 2d8nA1 SER 24 HA 0.09 0.28 0.62 -0.75 4.49 4.73 2d8nA1 SER 24 HB2 0.07 -0.06 0.18 -0.04 3.95 4.10 2d8nA1 SER 24 HB3 0.06 0.19 0.12 -0.04 3.93 4.26 2d8nA1 GLU 25 H 0.07 0.23 0.18 -0.55 8.60 8.53 2d8nA1 GLU 25 HA 0.07 0.14 0.42 -0.75 4.29 4.16 2d8nA1 GLU 25 HB2 0.03 0.10 0.12 -0.04 2.09 2.30 2d8nA1 GLU 25 HB3 0.04 -0.01 0.15 -0.04 1.99 2.13 2d8nA1 GLU 25 HG2 0.04 -0.00 -0.35 -0.04 2.34 1.98 2d8nA1 GLU 25 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 2d8nA1 GLU 26 H 0.07 0.11 -0.12 -0.55 8.60 8.12 2d8nA1 GLU 26 HA 0.07 0.10 0.42 -0.75 4.29 4.12 2d8nA1 GLU 26 HB2 0.05 0.01 0.09 -0.04 2.09 2.20 2d8nA1 GLU 26 HB3 0.07 0.02 0.01 -0.04 1.99 2.05 2d8nA1 GLU 26 HG2 0.06 0.03 -0.07 -0.04 2.34 2.32 2d8nA1 GLU 26 HG3 0.05 0.00 0.05 -0.04 2.34 2.40 2d8nA1 GLU 27 H 0.15 0.02 -0.38 -0.55 8.60 7.84 2d8nA1 GLU 27 HA 0.18 0.10 0.40 -0.75 4.29 4.22 2d8nA1 GLU 27 HB2 0.34 0.01 0.16 -0.04 2.09 2.56 2d8nA1 GLU 27 HB3 0.49 0.09 -0.01 -0.04 1.99 2.52 2d8nA1 GLU 27 HG2 0.17 0.07 0.03 -0.04 2.34 2.57 2d8nA1 GLU 27 HG3 0.14 -0.08 0.04 -0.04 2.34 2.41 2d8nA1 LEU 28 H 0.20 0.54 -0.17 -0.55 8.37 8.39 2d8nA1 LEU 28 HA 0.28 0.06 0.39 -0.75 4.35 4.33 2d8nA1 LEU 28 HB2 0.10 0.05 0.13 -0.04 1.64 1.87 2d8nA1 LEU 28 HB3 0.11 -0.05 -0.04 -0.04 1.64 1.62 2d8nA1 LEU 28 HG 0.21 0.10 -0.14 -0.04 1.64 1.77 2d8nA1 LEU 28 HD13 0.06 -0.01 -0.20 -0.04 0.93 0.74 2d8nA1 LEU 28 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.73 2d8nA1 CYS 29 H 0.09 0.58 -0.07 -0.55 8.50 8.55 2d8nA1 CYS 29 HA 0.02 -0.00 0.39 -0.75 4.58 4.23 2d8nA1 CYS 29 HB2 0.06 0.06 0.14 -0.04 2.97 3.20 2d8nA1 CYS 29 HB3 0.05 -0.00 0.01 -0.04 2.97 2.99 2d8nA1 SER 30 H 0.13 0.51 -0.24 -0.55 8.46 8.32 2d8nA1 SER 30 HA 0.09 0.02 0.47 -0.75 4.49 4.33 2d8nA1 SER 30 HB2 0.09 -0.04 0.10 -0.04 3.95 4.05 2d8nA1 SER 30 HB3 0.14 0.11 0.16 -0.04 3.93 4.30 2d8nA1 TRP 31 H 0.35 0.50 -0.20 -0.55 7.97 8.08 2d8nA1 TRP 31 HA 0.10 0.02 0.46 -0.75 4.62 4.45 2d8nA1 TRP 31 HB2 0.05 0.07 0.12 -0.04 3.23 3.42 2d8nA1 TRP 31 HB3 0.19 0.07 0.20 -0.04 3.23 3.65 2d8nA1 TRP 31 HD1 0.27 -0.10 0.02 -0.04 7.22 7.37 2d8nA1 TRP 31 HE1 0.46 0.01 -0.08 -0.04 10.20 10.56 2d8nA1 TRP 31 HE3 -0.58 -0.04 -0.09 -0.04 7.59 6.83 2d8nA1 TRP 31 HZ2 -0.35 0.04 -0.09 -0.04 7.44 7.00 2d8nA1 TRP 31 HZ3 -1.09 0.00 -0.07 -0.04 7.13 5.93 2d8nA1 TRP 31 HH2 -0.34 0.12 -0.05 -0.04 7.19 6.88 2d8nA1 TYR 32 H 0.05 0.81 -0.01 -0.55 8.29 8.59 2d8nA1 TYR 32 HA -0.98 -0.04 0.29 -0.75 4.56 3.08 2d8nA1 TYR 32 HB2 -1.15 -0.04 0.06 -0.04 3.06 1.89 2d8nA1 TYR 32 HB3 -0.35 0.10 0.14 -0.04 2.98 2.84 2d8nA1 TYR 32 HD2 -0.90 0.01 -0.06 -0.04 7.15 6.15 2d8nA1 TYR 32 HE2 -0.07 0.00 -0.29 -0.04 6.85 6.45 2d8nA1 GLN 33 H 0.04 0.47 -0.30 -0.55 8.47 8.13 2d8nA1 GLN 33 HA -0.21 0.03 0.34 -0.75 4.36 3.76 2d8nA1 GLN 33 HB2 0.03 0.10 0.13 -0.04 2.15 2.37 2d8nA1 GLN 33 HB3 -0.02 -0.06 0.05 -0.04 2.02 1.95 2d8nA1 GLN 33 HG2 0.05 0.37 0.16 -0.04 2.40 2.94 2d8nA1 GLN 33 HG3 0.04 -0.09 0.02 -0.04 2.39 2.31 2d8nA1 GLN 33 HE21 0.02 -0.07 -0.02 -0.04 6.97 6.85 2d8nA1 GLN 33 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 2d8nA1 SER 34 H 0.12 0.42 -0.17 -0.55 8.46 8.29 2d8nA1 SER 34 HA 0.04 0.02 0.46 -0.75 4.49 4.26 2d8nA1 SER 34 HB2 0.27 0.08 0.05 -0.04 3.95 4.31 2d8nA1 SER 34 HB3 0.12 -0.05 0.03 -0.04 3.93 3.99 2d8nA1 PHE 35 H 0.30 0.69 -0.06 -0.55 8.34 8.72 2d8nA1 PHE 35 HA 0.08 -0.00 0.45 -0.75 4.62 4.39 2d8nA1 PHE 35 HB2 0.26 -0.01 0.01 -0.04 3.15 3.38 2d8nA1 PHE 35 HB3 -0.12 0.13 0.12 -0.04 3.06 3.14 2d8nA1 PHE 35 HD2 -0.25 0.07 -0.14 -0.04 7.28 6.93 2d8nA1 PHE 35 HE2 -0.43 0.03 -0.17 -0.04 7.38 6.77 2d8nA1 PHE 35 HZ -0.08 -0.01 -0.33 -0.04 7.32 6.86 2d8nA1 LEU 36 H -0.14 0.57 -0.27 -0.55 8.37 7.97 2d8nA1 LEU 36 HA -0.26 0.09 0.21 -0.75 4.35 3.63 2d8nA1 LEU 36 HB2 -0.30 0.17 0.10 -0.04 1.64 1.58 2d8nA1 LEU 36 HB3 -0.20 -0.05 -0.06 -0.04 1.64 1.29 2d8nA1 LEU 36 HG -1.10 0.04 -0.01 -0.04 1.64 0.53 2d8nA1 LEU 36 HD13 -0.27 -0.00 -0.02 -0.04 0.93 0.60 2d8nA1 LEU 36 HD23 -0.13 0.00 -0.02 -0.04 0.89 0.70 2d8nA1 LYS 37 H -0.09 0.33 -0.46 -0.55 8.42 7.65 2d8nA1 LYS 37 HA -0.08 0.04 0.48 -0.75 4.32 4.01 2d8nA1 LYS 37 HB2 -0.02 0.20 0.17 -0.04 1.87 2.18 2d8nA1 LYS 37 HB3 -0.03 -0.06 0.01 -0.04 1.79 1.67 2d8nA1 LYS 37 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 2d8nA1 LYS 37 HG3 -0.03 -0.06 0.02 -0.04 1.46 1.35 2d8nA1 LYS 37 HD2 -0.07 -0.03 -0.16 -0.04 1.69 1.39 2d8nA1 LYS 37 HD3 -0.08 0.13 0.01 -0.04 1.68 1.70 2d8nA1 LYS 37 HE2 -0.03 -0.05 -0.06 -0.04 2.99 2.81 2d8nA1 LYS 37 HE3 -0.04 -0.08 -0.03 -0.04 2.99 2.80 2d8nA1 ASP 38 H -0.12 0.33 -0.11 -0.55 8.40 7.96 2d8nA1 ASP 38 HA -0.08 0.17 0.95 -0.75 4.63 4.92 2d8nA1 ASP 38 HB2 -0.10 0.03 0.05 -0.04 2.71 2.65 2d8nA1 ASP 38 HB3 -0.06 -0.06 0.12 -0.04 2.70 2.65 2d8nA1 CYS 39 H -0.32 0.35 -0.33 -0.55 8.50 7.65 2d8nA1 CYS 39 HA -0.21 0.13 0.78 -0.75 4.58 4.52 2d8nA1 CYS 39 HB2 -1.18 0.08 0.01 -0.04 2.97 1.84 2d8nA1 CYS 39 HB3 -0.45 -0.01 -0.02 -0.04 2.97 2.45 2d8nA1 PRO 40 HA -0.11 0.21 0.46 -0.51 4.44 4.49 2d8nA1 PRO 40 HB2 -0.05 -0.03 0.03 -0.04 2.28 2.18 2d8nA1 PRO 40 HB3 -0.07 0.10 0.12 -0.04 2.02 2.13 2d8nA1 PRO 40 HG2 -0.06 -0.06 0.02 -0.04 2.03 1.90 2d8nA1 PRO 40 HG3 -0.06 0.04 0.02 -0.04 2.03 1.99 2d8nA1 PRO 40 HD2 -0.11 0.14 -0.05 -0.04 3.68 3.62 2d8nA1 PRO 40 HD3 -0.11 0.25 -0.34 -0.04 3.65 3.42 2d8nA1 THR 41 H -0.07 0.09 -0.32 -0.55 8.28 7.43 2d8nA1 THR 41 HA -0.01 0.12 0.55 -0.75 4.39 4.30 2d8nA1 THR 41 HB 0.01 -0.00 0.08 -0.04 4.32 4.37 2d8nA1 THR 41 HG23 -0.02 0.00 -0.00 -0.04 1.22 1.16 2d8nA1 GLY 42 H -0.07 0.72 -0.14 -0.55 8.43 8.39 2d8nA1 GLY 42 HA2 0.19 0.06 0.29 -0.51 4.01 4.03 2d8nA1 GLY 42 HA3 0.17 0.10 0.70 -0.51 4.01 4.46 2d8nA1 ARG 43 H 0.01 0.11 -0.15 -0.55 8.46 7.89 2d8nA1 ARG 43 HA 0.20 0.23 0.93 -0.75 4.34 4.95 2d8nA1 ARG 43 HB2 0.05 -0.05 -0.11 -0.04 1.90 1.75 2d8nA1 ARG 43 HB3 0.10 -0.01 -0.20 -0.04 1.80 1.65 2d8nA1 ARG 43 HG2 0.10 0.06 -0.49 -0.04 1.67 1.29 2d8nA1 ARG 43 HG3 0.06 0.03 -0.21 -0.04 1.67 1.50 2d8nA1 ARG 43 HD2 0.07 -0.02 -0.29 -0.04 3.22 2.94 2d8nA1 ARG 43 HD3 0.08 -0.06 -0.51 -0.04 3.22 2.69 2d8nA1 ILE 44 H 0.20 0.67 0.30 -0.55 8.25 8.88 2d8nA1 ILE 44 HA 0.02 0.16 0.90 -0.75 4.18 4.51 2d8nA1 ILE 44 HB 0.06 0.03 -0.09 -0.04 1.89 1.86 2d8nA1 ILE 44 HG12 0.36 0.11 -0.17 -0.04 1.49 1.75 2d8nA1 ILE 44 HG13 0.11 -0.08 0.06 -0.04 1.21 1.26 2d8nA1 ILE 44 HG23 0.31 0.03 -0.06 -0.04 0.93 1.17 2d8nA1 ILE 44 HD13 0.29 0.02 -0.18 -0.04 0.88 0.97 2d8nA1 THR 45 H 0.09 0.11 0.18 -0.55 8.28 8.11 2d8nA1 THR 45 HA 0.14 0.39 0.84 -0.75 4.39 5.01 2d8nA1 THR 45 HB -0.04 -0.02 0.17 -0.04 4.32 4.39 2d8nA1 THR 45 HG23 0.02 0.05 0.01 -0.04 1.22 1.26 2d8nA1 GLN 46 H -0.38 0.44 0.22 -0.55 8.47 8.20 2d8nA1 GLN 46 HA -1.43 0.11 0.33 -0.75 4.36 2.62 2d8nA1 GLN 46 HB2 -0.34 -0.02 0.20 -0.04 2.15 1.95 2d8nA1 GLN 46 HB3 -0.32 0.04 -0.07 -0.04 2.02 1.63 2d8nA1 GLN 46 HG2 -1.21 -0.03 0.02 -0.04 2.40 1.15 2d8nA1 GLN 46 HG3 -0.33 0.05 0.05 -0.04 2.39 2.11 2d8nA1 GLN 46 HE21 -0.02 0.25 0.10 -0.04 6.97 7.26 2d8nA1 GLN 46 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 2d8nA1 GLN 47 H -0.12 0.11 -0.08 -0.55 8.47 7.84 2d8nA1 GLN 47 HA -0.03 0.11 0.38 -0.75 4.36 4.06 2d8nA1 GLN 47 HB2 -0.05 0.04 0.10 -0.04 2.15 2.19 2d8nA1 GLN 47 HB3 -0.03 -0.04 0.07 -0.04 2.02 1.99 2d8nA1 GLN 47 HG2 -0.01 0.00 -0.06 -0.04 2.40 2.29 2d8nA1 GLN 47 HG3 -0.02 0.03 0.01 -0.04 2.39 2.37 2d8nA1 GLN 47 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 2d8nA1 GLN 47 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.63 2d8nA1 GLN 48 H 0.04 0.04 -0.27 -0.55 8.47 7.73 2d8nA1 GLN 48 HA 0.05 0.09 0.41 -0.75 4.36 4.16 2d8nA1 GLN 48 HB2 0.13 0.00 0.12 -0.04 2.15 2.35 2d8nA1 GLN 48 HB3 0.08 0.06 0.03 -0.04 2.02 2.15 2d8nA1 GLN 48 HG2 0.01 0.07 0.03 -0.04 2.40 2.47 2d8nA1 GLN 48 HG3 0.02 -0.12 0.06 -0.04 2.39 2.32 2d8nA1 GLN 48 HE21 -0.06 0.20 0.09 -0.04 6.97 7.16 2d8nA1 GLN 48 HE22 -0.02 -0.00 0.05 -0.04 7.69 7.67 2d8nA1 PHE 49 H 0.31 0.59 -0.14 -0.55 8.34 8.54 2d8nA1 PHE 49 HA 0.32 0.03 0.35 -0.75 4.62 4.57 2d8nA1 PHE 49 HB2 0.50 -0.00 -0.03 -0.04 3.15 3.58 2d8nA1 PHE 49 HB3 0.24 0.08 0.07 -0.04 3.06 3.41 2d8nA1 PHE 49 HD2 0.36 -0.02 -0.15 -0.04 7.28 7.42 2d8nA1 PHE 49 HE2 0.09 0.05 -0.04 -0.04 7.38 7.45 2d8nA1 PHE 49 HZ 0.20 0.11 -0.21 -0.04 7.32 7.37 2d8nA1 GLN 50 H 0.20 0.64 -0.11 -0.55 8.47 8.66 2d8nA1 GLN 50 HA 0.13 0.04 0.42 -0.75 4.36 4.19 2d8nA1 GLN 50 HB2 0.04 0.10 0.11 -0.04 2.15 2.36 2d8nA1 GLN 50 HB3 0.04 -0.07 -0.03 -0.04 2.02 1.92 2d8nA1 GLN 50 HG2 0.05 0.05 0.02 -0.04 2.40 2.48 2d8nA1 GLN 50 HG3 0.09 0.09 -0.02 -0.04 2.39 2.50 2d8nA1 GLN 50 HE21 -0.09 -0.04 -0.08 -0.04 6.97 6.72 2d8nA1 GLN 50 HE22 -0.12 0.00 -0.10 -0.04 7.69 7.43 2d8nA1 SER 51 H 0.07 0.37 -0.36 -0.55 8.46 7.99 2d8nA1 SER 51 HA 0.00 0.01 0.44 -0.75 4.49 4.19 2d8nA1 SER 51 HB2 0.02 0.10 0.15 -0.04 3.95 4.18 2d8nA1 SER 51 HB3 -0.02 -0.04 0.03 -0.04 3.93 3.86 2d8nA1 ILE 52 H 0.04 0.44 -0.24 -0.55 8.25 7.93 2d8nA1 ILE 52 HA -0.19 0.00 0.36 -0.75 4.18 3.61 2d8nA1 ILE 52 HB -0.05 0.24 0.18 -0.04 1.89 2.22 2d8nA1 ILE 52 HG12 0.16 -0.05 0.01 -0.04 1.49 1.57 2d8nA1 ILE 52 HG13 0.10 0.06 0.05 -0.04 1.21 1.38 2d8nA1 ILE 52 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.75 2d8nA1 ILE 52 HD13 0.34 -0.02 -0.03 -0.04 0.88 1.13 2d8nA1 TYR 53 H 0.20 0.35 -0.20 -0.55 8.29 8.09 2d8nA1 TYR 53 HA 0.26 0.07 0.41 -0.75 4.56 4.55 2d8nA1 TYR 53 HB2 -0.01 0.06 0.06 -0.04 3.06 3.13 2d8nA1 TYR 53 HB3 0.02 -0.03 -0.11 -0.04 2.98 2.82 2d8nA1 TYR 53 HD2 -0.18 0.08 -0.00 -0.04 7.15 7.01 2d8nA1 TYR 53 HE2 -0.26 -0.00 -0.06 -0.04 6.85 6.49 2d8nA1 ALA 54 H 0.08 0.42 -0.23 -0.55 8.40 8.12 2d8nA1 ALA 54 HA 0.13 0.07 0.40 -0.75 4.34 4.18 2d8nA1 ALA 54 HB3 0.03 -0.01 0.09 -0.04 1.41 1.47 2d8nA1 LYS 55 H -0.17 0.45 -0.32 -0.55 8.42 7.82 2d8nA1 LYS 55 HA -0.11 0.06 0.49 -0.75 4.32 4.00 2d8nA1 LYS 55 HB2 -0.30 -0.10 0.09 -0.04 1.87 1.52 2d8nA1 LYS 55 HB3 -0.30 0.09 0.12 -0.04 1.79 1.66 2d8nA1 LYS 55 HG2 -1.43 0.38 0.14 -0.04 1.46 0.51 2d8nA1 LYS 55 HG3 -1.91 -0.06 -0.20 -0.04 1.46 -0.76 2d8nA1 LYS 55 HD2 -0.35 -0.02 -0.04 -0.04 1.69 1.25 2d8nA1 LYS 55 HD3 -0.67 -0.04 -0.00 -0.04 1.68 0.93 2d8nA1 LYS 55 HE2 -0.15 -0.01 -0.03 -0.04 2.99 2.75 2d8nA1 LYS 55 HE3 -0.20 -0.01 -0.01 -0.04 2.99 2.73 2d8nA1 PHE 56 H -0.02 0.30 -0.35 -0.55 8.34 7.71 2d8nA1 PHE 56 HA -0.09 0.12 0.81 -0.75 4.62 4.71 2d8nA1 PHE 56 HB2 -0.11 0.07 0.06 -0.04 3.15 3.12 2d8nA1 PHE 56 HB3 -0.22 -0.06 0.15 -0.04 3.06 2.88 2d8nA1 PHE 56 HD2 -0.13 0.04 -0.10 -0.04 7.28 7.05 2d8nA1 PHE 56 HE2 -0.06 -0.05 -0.04 -0.04 7.38 7.19 2d8nA1 PHE 56 HZ -0.04 -0.06 -0.03 -0.04 7.32 7.15 2d8nA1 PHE 57 H 0.22 0.34 -0.45 -0.55 8.34 7.90 2d8nA1 PHE 57 HA 0.06 0.07 0.71 -0.75 4.62 4.70 2d8nA1 PHE 57 HB2 0.09 0.15 0.14 -0.04 3.15 3.48 2d8nA1 PHE 57 HB3 0.06 -0.12 0.02 -0.04 3.06 2.98 2d8nA1 PHE 57 HD2 0.10 0.13 -0.06 -0.04 7.28 7.41 2d8nA1 PHE 57 HE2 0.08 -0.02 -0.05 -0.04 7.38 7.35 2d8nA1 PHE 57 HZ 0.11 -0.00 -0.04 -0.04 7.32 7.34 2d8nA1 PRO 58 HA 0.06 0.15 0.45 -0.51 4.44 4.59 2d8nA1 PRO 58 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.23 2d8nA1 PRO 58 HB3 0.02 0.04 0.08 -0.04 2.02 2.13 2d8nA1 PRO 58 HG2 0.02 -0.06 0.06 -0.04 2.03 2.00 2d8nA1 PRO 58 HG3 -0.01 0.02 0.03 -0.04 2.03 2.04 2d8nA1 PRO 58 HD2 -0.05 0.11 0.11 -0.04 3.68 3.80 2d8nA1 PRO 58 HD3 -0.02 0.19 -0.18 -0.04 3.65 3.60 2d8nA1 ASP 59 H 0.08 0.08 -0.14 -0.55 8.40 7.87 2d8nA1 ASP 59 HA 0.05 0.21 0.91 -0.75 4.63 5.05 2d8nA1 ASP 59 HB2 0.06 0.01 -0.01 -0.04 2.71 2.73 2d8nA1 ASP 59 HB3 0.04 -0.03 0.15 -0.04 2.70 2.82 2d8nA1 THR 60 H 0.15 0.28 -0.25 -0.55 8.28 7.91 2d8nA1 THR 60 HA 0.07 0.18 0.85 -0.75 4.39 4.73 2d8nA1 THR 60 HB 0.05 0.32 0.36 -0.04 4.32 5.01 2d8nA1 THR 60 HG23 0.09 -0.06 -0.31 -0.04 1.22 0.90 2d8nA1 ASP 61 H 0.03 0.78 0.18 -0.55 8.40 8.84 2d8nA1 ASP 61 HA 0.04 0.24 1.04 -0.75 4.63 5.19 2d8nA1 ASP 61 HB2 0.03 0.03 -0.01 -0.04 2.71 2.72 2d8nA1 ASP 61 HB3 0.03 0.07 0.25 -0.04 2.70 3.01 2d8nA1 PRO 62 HA -0.11 0.22 0.56 -0.51 4.44 4.59 2d8nA1 PRO 62 HB2 -0.25 -0.04 0.05 -0.04 2.28 2.00 2d8nA1 PRO 62 HB3 -0.90 0.11 -0.04 -0.04 2.02 1.15 2d8nA1 PRO 62 HG2 0.08 -0.11 -0.41 -0.04 2.03 1.56 2d8nA1 PRO 62 HG3 0.01 0.27 -0.15 -0.04 2.03 2.11 2d8nA1 PRO 62 HD2 0.05 0.04 0.13 -0.04 3.68 3.85 2d8nA1 PRO 62 HD3 0.06 0.30 -0.13 -0.04 3.65 3.84 2d8nA1 LYS 63 H 0.01 0.15 -0.35 -0.55 8.42 7.68 2d8nA1 LYS 63 HA 0.02 0.09 0.39 -0.75 4.32 4.06 2d8nA1 LYS 63 HB2 0.01 0.01 0.07 -0.04 1.87 1.92 2d8nA1 LYS 63 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.71 2d8nA1 LYS 63 HG2 0.04 0.08 -0.01 -0.04 1.46 1.52 2d8nA1 LYS 63 HG3 0.03 0.04 0.03 -0.04 1.46 1.52 2d8nA1 LYS 63 HD2 0.02 0.05 -0.00 -0.04 1.69 1.71 2d8nA1 LYS 63 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2d8nA1 LYS 63 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 2d8nA1 LYS 63 HE3 0.02 -0.04 -0.11 -0.04 2.99 2.83 2d8nA1 ALA 64 H 0.03 0.22 -0.05 -0.55 8.40 8.05 2d8nA1 ALA 64 HA -0.02 0.01 0.40 -0.75 4.34 3.97 2d8nA1 ALA 64 HB3 0.08 0.04 0.11 -0.04 1.41 1.60 2d8nA1 TYR 65 H 0.13 0.17 -0.28 -0.55 8.29 7.76 2d8nA1 TYR 65 HA 0.10 0.08 0.39 -0.75 4.56 4.38 2d8nA1 TYR 65 HB2 -0.05 0.15 -0.10 -0.04 3.06 3.01 2d8nA1 TYR 65 HB3 -0.14 0.08 0.09 -0.04 2.98 2.97 2d8nA1 TYR 65 HD2 -0.12 0.01 -0.08 -0.04 7.15 6.91 2d8nA1 TYR 65 HE2 0.07 0.02 -0.04 -0.04 6.85 6.85 2d8nA1 ALA 66 H -0.04 0.68 -0.06 -0.55 8.40 8.43 2d8nA1 ALA 66 HA -0.30 0.05 0.34 -0.75 4.34 3.67 2d8nA1 ALA 66 HB3 -0.15 0.01 0.04 -0.04 1.41 1.27 2d8nA1 GLN 67 H -0.03 0.60 -0.23 -0.55 8.47 8.26 2d8nA1 GLN 67 HA 0.00 -0.07 0.49 -0.75 4.36 4.04 2d8nA1 GLN 67 HB2 -0.08 0.02 0.10 -0.04 2.15 2.16 2d8nA1 GLN 67 HB3 -0.21 0.17 0.14 -0.04 2.02 2.09 2d8nA1 GLN 67 HG2 -0.13 -0.10 0.05 -0.04 2.40 2.18 2d8nA1 GLN 67 HG3 -0.13 -0.04 -0.01 -0.04 2.39 2.17 2d8nA1 GLN 67 HE21 -0.11 0.05 -0.04 -0.04 6.97 6.83 2d8nA1 GLN 67 HE22 -0.09 -0.08 -0.01 -0.04 7.69 7.47 2d8nA1 HIS 68 H -0.11 0.54 -0.10 -0.55 8.41 8.20 2d8nA1 HIS 68 HA -0.04 -0.01 0.48 -0.75 4.63 4.31 2d8nA1 HIS 68 HB2 -0.16 0.15 0.19 -0.04 3.26 3.41 2d8nA1 HIS 68 HB3 -0.14 0.02 -0.01 -0.04 3.20 3.02 2d8nA1 HIS 68 HD2 -0.01 0.06 -0.08 -0.04 6.97 6.89 2d8nA1 HIS 68 HE1 -0.05 -0.10 -0.01 -0.04 7.75 7.55 2d8nA1 VAL 69 H -0.10 0.58 -0.15 -0.55 8.24 8.02 2d8nA1 VAL 69 HA 0.28 0.05 0.38 -0.75 4.13 4.08 2d8nA1 VAL 69 HB 0.06 0.04 0.12 -0.04 2.12 2.29 2d8nA1 VAL 69 HG13 0.28 -0.00 -0.16 -0.04 0.97 1.06 2d8nA1 VAL 69 HG23 -0.41 0.05 -0.03 -0.04 0.95 0.52 2d8nA1 PHE 70 H 0.14 0.66 -0.12 -0.55 8.34 8.48 2d8nA1 PHE 70 HA -0.31 -0.04 0.29 -0.75 4.62 3.81 2d8nA1 PHE 70 HB2 -0.27 0.10 0.08 -0.04 3.15 3.03 2d8nA1 PHE 70 HB3 -0.09 0.10 0.13 -0.04 3.06 3.16 2d8nA1 PHE 70 HD2 -0.32 0.08 -0.28 -0.04 7.28 6.72 2d8nA1 PHE 70 HE2 0.01 -0.09 -0.42 -0.04 7.38 6.84 2d8nA1 PHE 70 HZ 0.01 0.00 -0.54 -0.04 7.32 6.75 2d8nA1 ARG 71 H 0.16 0.70 -0.15 -0.55 8.46 8.61 2d8nA1 ARG 71 HA 0.17 -0.14 0.32 -0.75 4.34 3.94 2d8nA1 ARG 71 HB2 0.03 -0.09 0.12 -0.04 1.90 1.91 2d8nA1 ARG 71 HB3 0.04 0.16 0.19 -0.04 1.80 2.15 2d8nA1 ARG 71 HG2 0.01 0.05 -0.44 -0.04 1.67 1.26 2d8nA1 ARG 71 HG3 0.03 -0.11 0.03 -0.04 1.67 1.57 2d8nA1 ARG 71 HD2 0.00 0.21 0.06 -0.04 3.22 3.44 2d8nA1 ARG 71 HD3 0.01 -0.13 0.04 -0.04 3.22 3.09 2d8nA1 SER 72 H 0.06 0.56 -0.32 -0.55 8.46 8.22 2d8nA1 SER 72 HA -0.08 0.06 0.24 -0.75 4.49 3.95 2d8nA1 SER 72 HB2 -0.20 -0.16 -0.20 -0.04 3.95 3.35 2d8nA1 SER 72 HB3 -0.06 0.12 -0.00 -0.04 3.93 3.94 2d8nA1 PHE 73 H 0.05 0.52 -0.40 -0.55 8.34 7.96 2d8nA1 PHE 73 HA -0.01 0.11 0.85 -0.75 4.62 4.82 2d8nA1 PHE 73 HB2 -0.27 0.12 0.05 -0.04 3.15 3.01 2d8nA1 PHE 73 HB3 -0.19 -0.22 0.09 -0.04 3.06 2.70 2d8nA1 PHE 73 HD2 -0.07 0.05 -0.03 -0.04 7.28 7.19 2d8nA1 PHE 73 HE2 -0.41 0.01 -0.08 -0.04 7.38 6.86 2d8nA1 PHE 73 HZ -0.73 0.03 -0.16 -0.04 7.32 6.42 2d8nA1 ASP 74 H -0.01 0.57 -0.16 -0.55 8.40 8.25 2d8nA1 ASP 74 HA -0.05 0.00 0.68 -0.75 4.63 4.51 2d8nA1 ASP 74 HB2 -0.03 0.07 -0.03 -0.04 2.71 2.68 2d8nA1 ASP 74 HB3 0.09 0.23 0.24 -0.04 2.70 3.21 2d8nA1 SER 75 H 0.01 0.35 0.11 -0.55 8.46 8.38 2d8nA1 SER 75 HA 0.01 0.18 0.35 -0.75 4.49 4.28 2d8nA1 SER 75 HB2 0.02 -0.13 0.17 -0.04 3.95 3.97 2d8nA1 SER 75 HB3 0.01 0.01 -0.05 -0.04 3.93 3.86 2d8nA1 ASN 76 H 0.02 0.06 0.00 -0.55 8.53 8.07 2d8nA1 ASN 76 HA 0.02 0.17 0.55 -0.75 4.76 4.74 2d8nA1 ASN 76 HB2 0.02 0.05 0.10 -0.04 2.88 3.01 2d8nA1 ASN 76 HB3 0.02 0.00 0.08 -0.04 2.79 2.85 2d8nA1 ASN 76 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 2d8nA1 ASN 76 HD22 0.02 0.02 0.03 -0.04 7.74 7.78 2d8nA1 LEU 77 H 0.03 0.20 -0.90 -0.55 8.37 7.16 2d8nA1 LEU 77 HA 0.06 0.07 0.27 -0.75 4.35 4.00 2d8nA1 LEU 77 HB2 0.02 0.05 -0.46 -0.04 1.64 1.21 2d8nA1 LEU 77 HB3 0.02 0.03 0.11 -0.04 1.64 1.76 2d8nA1 LEU 77 HG 0.02 -0.08 0.07 -0.04 1.64 1.61 2d8nA1 LEU 77 HD13 0.03 0.02 0.06 -0.04 0.93 1.00 2d8nA1 LEU 77 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2d8nA1 ASP 78 H 0.06 -0.02 -0.28 -0.55 8.40 7.61 2d8nA1 ASP 78 HA 0.04 0.16 0.38 -0.75 4.63 4.46 2d8nA1 ASP 78 HB2 0.07 -0.04 0.08 -0.04 2.71 2.79 2d8nA1 ASP 78 HB3 0.08 -0.00 -0.27 -0.04 2.70 2.47 2d8nA1 GLY 79 H 0.18 0.06 -0.11 -0.55 8.43 8.02 2d8nA1 GLY 79 HA2 0.15 0.05 0.24 -0.51 4.01 3.94 2d8nA1 GLY 79 HA3 0.04 0.17 0.71 -0.51 4.01 4.42 2d8nA1 THR 80 H 0.22 0.03 0.01 -0.55 8.28 7.99 2d8nA1 THR 80 HA 0.49 0.32 0.78 -0.75 4.39 5.22 2d8nA1 THR 80 HB 0.13 0.02 -0.15 -0.04 4.32 4.29 2d8nA1 THR 80 HG23 0.09 0.01 -0.37 -0.04 1.22 0.91 2d8nA1 LEU 81 H 0.15 0.59 0.28 -0.55 8.37 8.84 2d8nA1 LEU 81 HA -0.11 0.13 0.88 -0.75 4.35 4.50 2d8nA1 LEU 81 HB2 -0.12 -0.02 -0.02 -0.04 1.64 1.44 2d8nA1 LEU 81 HB3 -0.20 -0.02 -0.07 -0.04 1.64 1.31 2d8nA1 LEU 81 HG -1.85 -0.07 -0.35 -0.04 1.64 -0.67 2d8nA1 LEU 81 HD13 -0.78 0.03 -0.20 -0.04 0.93 -0.06 2d8nA1 LEU 81 HD23 -0.42 0.08 -0.23 -0.04 0.89 0.27 2d8nA1 ASP 82 H -0.02 0.09 0.15 -0.55 8.40 8.07 2d8nA1 ASP 82 HA 0.15 0.40 0.82 -0.75 4.63 5.25 2d8nA1 ASP 82 HB2 0.08 0.08 0.22 -0.04 2.71 3.04 2d8nA1 ASP 82 HB3 0.05 0.06 0.11 -0.04 2.70 2.87 2d8nA1 PHE 83 H 0.18 0.33 0.20 -0.55 8.34 8.50 2d8nA1 PHE 83 HA -0.70 0.11 0.29 -0.75 4.62 3.57 2d8nA1 PHE 83 HB2 -0.25 0.14 0.13 -0.04 3.15 3.13 2d8nA1 PHE 83 HB3 -0.27 -0.08 0.14 -0.04 3.06 2.81 2d8nA1 PHE 83 HD2 -1.14 -0.01 -0.10 -0.04 7.28 5.99 2d8nA1 PHE 83 HE2 -0.83 0.00 -0.16 -0.04 7.38 6.35 2d8nA1 PHE 83 HZ -0.85 0.02 -0.04 -0.04 7.32 6.41 2d8nA1 LYS 84 H -0.07 0.10 -0.11 -0.55 8.42 7.78 2d8nA1 LYS 84 HA -0.44 0.09 0.34 -0.75 4.32 3.55 2d8nA1 LYS 84 HB2 -0.12 -0.03 0.06 -0.04 1.87 1.75 2d8nA1 LYS 84 HB3 -0.11 -0.04 0.04 -0.04 1.79 1.64 2d8nA1 LYS 84 HG2 -0.16 0.07 -0.35 -0.04 1.46 0.98 2d8nA1 LYS 84 HG3 -0.17 0.03 -0.04 -0.04 1.46 1.24 2d8nA1 LYS 84 HD2 -0.07 0.04 -0.05 -0.04 1.69 1.57 2d8nA1 LYS 84 HD3 -0.07 -0.09 -0.01 -0.04 1.68 1.47 2d8nA1 LYS 84 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.89 2d8nA1 LYS 84 HE3 -0.05 -0.05 -0.02 -0.04 2.99 2.83 2d8nA1 GLU 85 H -0.16 0.05 -0.23 -0.55 8.60 7.71 2d8nA1 GLU 85 HA -0.33 0.11 0.53 -0.75 4.29 3.84 2d8nA1 GLU 85 HB2 -0.16 -0.03 0.08 -0.04 2.09 1.93 2d8nA1 GLU 85 HB3 -0.18 0.13 0.08 -0.04 1.99 1.98 2d8nA1 GLU 85 HG2 -0.02 0.09 0.07 -0.04 2.34 2.44 2d8nA1 GLU 85 HG3 -0.08 -0.16 0.06 -0.04 2.34 2.13 2d8nA1 TYR 86 H -0.14 0.41 -0.26 -0.55 8.29 7.74 2d8nA1 TYR 86 HA -0.20 0.08 0.43 -0.75 4.56 4.12 2d8nA1 TYR 86 HB2 0.06 -0.04 -0.05 -0.04 3.06 2.99 2d8nA1 TYR 86 HB3 -0.21 0.08 0.00 -0.04 2.98 2.81 2d8nA1 TYR 86 HD2 -0.24 0.04 -0.04 -0.04 7.15 6.87 2d8nA1 TYR 86 HE2 -0.07 -0.01 -0.10 -0.04 6.85 6.63 2d8nA1 VAL 87 H -0.61 0.59 -0.07 -0.55 8.24 7.59 2d8nA1 VAL 87 HA -0.69 0.05 0.35 -0.75 4.13 3.08 2d8nA1 VAL 87 HB -0.78 0.02 0.08 -0.04 2.12 1.40 2d8nA1 VAL 87 HG13 -0.41 -0.00 -0.15 -0.04 0.97 0.36 2d8nA1 VAL 87 HG23 -2.22 0.02 -0.04 -0.04 0.95 -1.33 2d8nA1 ILE 88 H -0.45 0.44 -0.15 -0.55 8.25 7.54 2d8nA1 ILE 88 HA -0.30 0.08 0.37 -0.75 4.18 3.58 2d8nA1 ILE 88 HB -0.64 0.02 0.06 -0.04 1.89 1.29 2d8nA1 ILE 88 HG12 -0.31 0.26 0.09 -0.04 1.49 1.49 2d8nA1 ILE 88 HG13 -0.18 -0.09 -0.04 -0.04 1.21 0.86 2d8nA1 ILE 88 HG23 -0.21 0.01 -0.11 -0.04 0.93 0.58 2d8nA1 ILE 88 HD13 -0.23 -0.01 -0.08 -0.04 0.88 0.52 2d8nA1 ALA 89 H -0.66 0.42 -0.33 -0.55 8.40 7.28 2d8nA1 ALA 89 HA -0.76 0.05 0.34 -0.75 4.34 3.22 2d8nA1 ALA 89 HB3 -0.41 -0.00 0.04 -0.04 1.41 1.00 2d8nA1 LEU 90 H -0.12 0.41 -0.28 -0.55 8.37 7.84 2d8nA1 LEU 90 HA 0.18 -0.01 0.28 -0.75 4.35 4.05 2d8nA1 LEU 90 HB2 -0.04 0.12 0.09 -0.04 1.64 1.78 2d8nA1 LEU 90 HB3 -0.03 -0.07 -0.03 -0.04 1.64 1.47 2d8nA1 LEU 90 HG -0.00 0.03 0.00 -0.04 1.64 1.63 2d8nA1 LEU 90 HD13 -0.13 -0.04 -0.07 -0.04 0.93 0.64 2d8nA1 LEU 90 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 2d8nA1 HIS 91 H 0.03 0.19 -0.75 -0.55 8.41 7.33 2d8nA1 HIS 91 HA 0.00 0.05 0.47 -0.75 4.63 4.39 2d8nA1 HIS 91 HB2 -0.13 0.10 0.16 -0.04 3.26 3.36 2d8nA1 HIS 91 HB3 -0.04 0.02 0.10 -0.04 3.20 3.24 2d8nA1 HIS 91 HD2 0.05 0.09 0.07 -0.04 6.97 7.14 2d8nA1 HIS 91 HE1 0.54 -0.15 -0.06 -0.04 7.75 8.04 2d8nA1 THR 93 HA 0.36 -0.09 0.30 -0.75 4.39 4.21 2d8nA1 THR 93 HB 0.48 -0.04 0.03 -0.04 4.32 4.75 2d8nA1 THR 93 HG23 0.19 -0.11 -0.05 -0.04 1.22 1.21 2d8nA1 THR 94 H 0.09 0.22 -0.22 -0.55 8.28 7.82 2d8nA1 THR 94 HA 0.08 0.03 0.69 -0.75 4.39 4.44 2d8nA1 THR 94 HB 0.01 -0.11 0.03 -0.04 4.32 4.20 2d8nA1 THR 94 HG23 0.05 -0.01 -0.02 -0.04 1.22 1.20 2d8nA1 ALA 95 H 0.11 0.23 0.21 -0.55 8.40 8.40 2d8nA1 ALA 95 HA 0.12 0.14 0.31 -0.75 4.34 4.16 2d8nA1 ALA 95 HB3 0.07 -0.05 0.06 -0.04 1.41 1.45 2d8nA1 GLY 96 H 0.05 0.01 0.08 -0.55 8.43 8.02 2d8nA1 GLY 96 HA2 0.03 -0.10 0.34 -0.51 4.01 3.77 2d8nA1 GLY 96 HA3 0.06 0.18 0.48 -0.51 4.01 4.22 2d8nA1 LYS 97 H 0.08 -0.07 -0.85 -0.55 8.42 7.02 2d8nA1 LYS 97 HA 0.07 -0.05 0.32 -0.75 4.32 3.90 2d8nA1 LYS 97 HB2 0.09 0.26 -0.45 -0.04 1.87 1.72 2d8nA1 LYS 97 HB3 0.10 -0.07 -0.06 -0.04 1.79 1.72 2d8nA1 LYS 97 HG2 0.06 -0.02 0.13 -0.04 1.46 1.58 2d8nA1 LYS 97 HG3 0.06 0.06 0.02 -0.04 1.46 1.56 2d8nA1 LYS 97 HD2 0.06 -0.04 -0.03 -0.04 1.69 1.64 2d8nA1 LYS 97 HD3 0.09 -0.14 -0.13 -0.04 1.68 1.45 2d8nA1 LYS 97 HE2 0.07 0.07 -0.18 -0.04 2.99 2.91 2d8nA1 LYS 97 HE3 0.07 -0.04 -0.01 -0.04 2.99 2.97 2d8nA1 THR 98 H 0.07 0.16 0.09 -0.55 8.28 8.05 2d8nA1 THR 98 HA 0.12 0.24 0.82 -0.75 4.39 4.82 2d8nA1 THR 98 HB 0.06 -0.01 0.05 -0.04 4.32 4.38 2d8nA1 THR 98 HG23 0.07 0.02 -0.08 -0.04 1.22 1.19 2d8nA1 ASN 99 H 0.12 0.28 0.08 -0.55 8.53 8.47 2d8nA1 ASN 99 HA 0.10 0.04 0.18 -0.75 4.76 4.34 2d8nA1 ASN 99 HB2 0.06 -0.02 -0.11 -0.04 2.88 2.77 2d8nA1 ASN 99 HB3 0.07 0.21 0.22 -0.04 2.79 3.25 2d8nA1 ASN 99 HD21 0.05 -0.04 0.03 -0.04 7.03 7.04 2d8nA1 ASN 99 HD22 0.06 0.04 0.06 -0.04 7.74 7.86 2d8nA1 GLN 100 H 0.16 -0.05 -0.65 -0.55 8.47 7.39 2d8nA1 GLN 100 HA 0.13 0.01 0.02 -0.75 4.36 3.77 2d8nA1 GLN 100 HB2 0.20 0.04 -0.08 -0.04 2.15 2.27 2d8nA1 GLN 100 HB3 0.15 0.37 -0.31 -0.04 2.02 2.19 2d8nA1 GLN 100 HG2 0.21 -0.37 0.12 -0.04 2.40 2.32 2d8nA1 GLN 100 HG3 0.34 -0.07 0.01 -0.04 2.39 2.64 2d8nA1 GLN 100 HE21 0.21 0.17 -0.19 -0.04 6.97 7.13 2d8nA1 GLN 100 HE22 0.28 -0.11 -0.10 -0.04 7.69 7.72 2d8nA1 LYS 101 H 0.14 0.19 0.20 -0.55 8.42 8.39 2d8nA1 LYS 101 HA 0.16 -0.04 0.42 -0.75 4.32 4.10 2d8nA1 LYS 101 HB2 0.32 0.22 0.08 -0.04 1.87 2.46 2d8nA1 LYS 101 HB3 0.22 -0.15 0.11 -0.04 1.79 1.93 2d8nA1 LYS 101 HG2 0.14 0.03 -0.24 -0.04 1.46 1.36 2d8nA1 LYS 101 HG3 0.15 0.07 -0.07 -0.04 1.46 1.57 2d8nA1 LYS 101 HD2 0.10 -0.01 0.01 -0.04 1.69 1.75 2d8nA1 LYS 101 HD3 0.11 -0.07 0.10 -0.04 1.68 1.78 2d8nA1 LYS 101 HE2 0.08 0.02 0.01 -0.04 2.99 3.06 2d8nA1 LYS 101 HE3 0.06 0.07 -0.01 -0.04 2.99 3.07 2d8nA1 LEU 102 H 0.17 0.22 0.01 -0.55 8.37 8.22 2d8nA1 LEU 102 HA 0.29 0.14 0.33 -0.75 4.35 4.36 2d8nA1 LEU 102 HB2 0.17 -0.03 0.04 -0.04 1.64 1.78 2d8nA1 LEU 102 HB3 0.32 -0.00 -0.06 -0.04 1.64 1.86 2d8nA1 LEU 102 HG 0.12 0.06 -0.04 -0.04 1.64 1.74 2d8nA1 LEU 102 HD13 0.04 0.01 -0.03 -0.04 0.93 0.91 2d8nA1 LEU 102 HD23 0.12 0.02 -0.07 -0.04 0.89 0.92 2d8nA1 GLU 103 H 0.18 -0.02 -0.33 -0.55 8.60 7.89 2d8nA1 GLU 103 HA 0.13 0.03 0.29 -0.75 4.29 3.99 2d8nA1 GLU 103 HB2 0.11 -0.03 0.06 -0.04 2.09 2.19 2d8nA1 GLU 103 HB3 0.17 0.01 0.02 -0.04 1.99 2.14 2d8nA1 GLU 103 HG2 0.11 0.09 -0.25 -0.04 2.34 2.25 2d8nA1 GLU 103 HG3 0.07 -0.02 -0.02 -0.04 2.34 2.33 2d8nA1 TRP 104 H 0.35 0.23 -0.23 -0.55 7.97 7.78 2d8nA1 TRP 104 HA -0.10 0.08 0.44 -0.75 4.62 4.28 2d8nA1 TRP 104 HB2 0.09 -0.06 0.02 -0.04 3.23 3.23 2d8nA1 TRP 104 HB3 0.13 0.24 0.06 -0.04 3.23 3.61 2d8nA1 TRP 104 HD1 -0.88 -0.01 -0.07 -0.04 7.22 6.21 2d8nA1 TRP 104 HE1 -0.23 0.05 -0.07 -0.04 10.20 9.91 2d8nA1 TRP 104 HE3 0.18 0.06 -0.13 -0.04 7.59 7.66 2d8nA1 TRP 104 HZ2 0.05 -0.04 -0.05 -0.04 7.44 7.36 2d8nA1 TRP 104 HZ3 0.20 0.02 -0.10 -0.04 7.13 7.20 2d8nA1 TRP 104 HH2 0.25 0.03 -0.05 -0.04 7.19 7.38 2d8nA1 ALA 105 H 0.18 0.35 -0.22 -0.55 8.40 8.16 2d8nA1 ALA 105 HA -0.58 0.10 0.33 -0.75 4.34 3.44 2d8nA1 ALA 105 HB3 0.33 0.03 0.02 -0.04 1.41 1.75 2d8nA1 PHE 106 H 0.01 0.42 -0.38 -0.55 8.34 7.84 2d8nA1 PHE 106 HA -0.87 -0.00 0.24 -0.75 4.62 3.23 2d8nA1 PHE 106 HB2 -0.52 -0.01 0.01 -0.04 3.15 2.59 2d8nA1 PHE 106 HB3 -0.23 0.13 0.07 -0.04 3.06 2.99 2d8nA1 PHE 106 HD2 -0.61 0.06 -0.17 -0.04 7.28 6.51 2d8nA1 PHE 106 HE2 -0.14 -0.01 -0.30 -0.04 7.38 6.89 2d8nA1 PHE 106 HZ -0.10 0.07 -0.48 -0.04 7.32 6.77 2d8nA1 SER 107 H -0.12 0.46 -0.12 -0.55 8.46 8.14 2d8nA1 SER 107 HA -0.18 -0.06 0.33 -0.75 4.49 3.81 2d8nA1 SER 107 HB2 -0.23 0.10 0.12 -0.04 3.95 3.90 2d8nA1 SER 107 HB3 -0.15 0.09 0.07 -0.04 3.93 3.90 2d8nA1 LEU 108 H -0.63 0.44 -0.41 -0.55 8.37 7.23 2d8nA1 LEU 108 HA -0.33 0.07 0.35 -0.75 4.35 3.69 2d8nA1 LEU 108 HB2 -1.19 0.02 0.02 -0.04 1.64 0.45 2d8nA1 LEU 108 HB3 -0.83 0.07 0.12 -0.04 1.64 0.96 2d8nA1 LEU 108 HG -0.58 -0.04 -0.28 -0.04 1.64 0.70 2d8nA1 LEU 108 HD13 -0.11 0.01 -0.15 -0.04 0.93 0.64 2d8nA1 LEU 108 HD23 -0.51 0.00 -0.05 -0.04 0.89 0.29 2d8nA1 TYR 109 H -0.30 0.48 -0.13 -0.55 8.29 7.79 2d8nA1 TYR 109 HA -0.25 0.08 0.30 -0.75 4.56 3.94 2d8nA1 TYR 109 HB2 -0.46 0.10 0.06 -0.04 3.06 2.72 2d8nA1 TYR 109 HB3 -0.23 -0.18 -0.04 -0.04 2.98 2.49 2d8nA1 TYR 109 HD2 -0.12 0.12 0.03 -0.04 7.15 7.14 2d8nA1 TYR 109 HE2 0.06 0.02 0.02 -0.04 6.85 6.91 2d8nA1 ASP 110 H -0.47 0.58 -0.38 -0.55 8.40 7.58 2d8nA1 ASP 110 HA -0.26 -0.03 0.67 -0.75 4.63 4.26 2d8nA1 ASP 110 HB2 -0.85 -0.03 -0.10 -0.04 2.71 1.68 2d8nA1 ASP 110 HB3 -0.40 0.19 0.11 -0.04 2.70 2.56 2d8nA1 VAL 111 H -0.13 0.29 -0.04 -0.55 8.24 7.81 2d8nA1 VAL 111 HA -0.05 0.25 0.31 -0.75 4.13 3.88 2d8nA1 VAL 111 HB -0.05 -0.20 0.17 -0.04 2.12 2.00 2d8nA1 VAL 111 HG13 0.09 0.01 -0.04 -0.04 0.97 0.99 2d8nA1 VAL 111 HG23 -0.16 0.09 0.10 -0.04 0.95 0.94 2d8nA1 ASP 112 H -0.05 -0.01 -0.05 -0.55 8.40 7.75 2d8nA1 ASP 112 HA -0.02 0.13 0.37 -0.75 4.63 4.36 2d8nA1 ASP 112 HB2 -0.03 -0.10 0.04 -0.04 2.71 2.58 2d8nA1 ASP 112 HB3 -0.01 0.03 0.02 -0.04 2.70 2.70 2d8nA1 GLY 113 H -0.06 0.30 -0.67 -0.55 8.43 7.45 2d8nA1 GLY 113 HA2 -0.04 0.11 0.29 -0.51 4.01 3.87 2d8nA1 GLY 113 HA3 -0.02 0.15 0.38 -0.51 4.01 4.01 2d8nA1 ASN 114 H -0.02 -0.02 -0.35 -0.55 8.53 7.60 2d8nA1 ASN 114 HA 0.01 0.22 0.53 -0.75 4.76 4.77 2d8nA1 ASN 114 HB2 0.01 -0.00 0.08 -0.04 2.88 2.93 2d8nA1 ASN 114 HB3 0.00 0.07 -0.02 -0.04 2.79 2.81 2d8nA1 ASN 114 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.90 2d8nA1 ASN 114 HD22 -0.01 0.07 -0.04 -0.04 7.74 7.72 2d8nA1 GLY 115 H 0.05 0.11 -0.29 -0.55 8.43 7.76 2d8nA1 GLY 115 HA2 0.18 0.03 0.25 -0.51 4.01 3.96 2d8nA1 GLY 115 HA3 0.08 0.19 0.71 -0.51 4.01 4.48 2d8nA1 THR 116 H 0.07 0.12 -0.13 -0.55 8.28 7.79 2d8nA1 THR 116 HA 0.32 0.18 0.86 -0.75 4.39 5.00 2d8nA1 THR 116 HB 0.10 0.05 -0.03 -0.04 4.32 4.40 2d8nA1 THR 116 HG23 0.07 -0.02 -0.26 -0.04 1.22 0.97 2d8nA1 ILE 117 H 0.12 0.75 0.35 -0.55 8.25 8.92 2d8nA1 ILE 117 HA -0.07 0.16 1.04 -0.75 4.18 4.54 2d8nA1 ILE 117 HB 0.05 -0.04 0.07 -0.04 1.89 1.92 2d8nA1 ILE 117 HG12 -0.38 0.13 -0.47 -0.04 1.49 0.73 2d8nA1 ILE 117 HG13 -0.67 -0.11 -0.51 -0.04 1.21 -0.12 2d8nA1 ILE 117 HG23 0.11 0.02 -0.14 -0.04 0.93 0.88 2d8nA1 ILE 117 HD13 -0.59 0.02 -0.14 -0.04 0.88 0.12 2d8nA1 SER 118 H -0.04 0.13 0.23 -0.55 8.46 8.24 2d8nA1 SER 118 HA 0.13 0.35 0.87 -0.75 4.49 5.08 2d8nA1 SER 118 HB2 -0.07 0.08 0.16 -0.04 3.95 4.07 2d8nA1 SER 118 HB3 -0.01 0.06 0.03 -0.04 3.93 3.97 2d8nA1 LYS 119 H -0.60 0.34 0.19 -0.55 8.42 7.80 2d8nA1 LYS 119 HA -1.43 0.14 0.43 -0.75 4.32 2.70 2d8nA1 LYS 119 HB2 -2.32 0.10 0.09 -0.04 1.87 -0.30 2d8nA1 LYS 119 HB3 -0.67 0.05 0.15 -0.04 1.79 1.27 2d8nA1 LYS 119 HG2 -0.44 -0.04 -0.17 -0.04 1.46 0.77 2d8nA1 LYS 119 HG3 -0.75 0.06 0.02 -0.04 1.46 0.74 2d8nA1 LYS 119 HD2 -0.56 0.05 -0.04 -0.04 1.69 1.10 2d8nA1 LYS 119 HD3 -0.42 0.03 0.04 -0.04 1.68 1.28 2d8nA1 LYS 119 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.85 2d8nA1 LYS 119 HE3 -0.16 -0.02 -0.05 -0.04 2.99 2.72 2d8nA1 ASN 120 H -0.28 0.08 -0.09 -0.55 8.53 7.70 2d8nA1 ASN 120 HA -0.16 0.11 0.46 -0.75 4.76 4.42 2d8nA1 ASN 120 HB2 -0.12 -0.05 0.08 -0.04 2.88 2.75 2d8nA1 ASN 120 HB3 -0.09 0.07 -0.02 -0.04 2.79 2.71 2d8nA1 ASN 120 HD21 -0.07 0.03 0.01 -0.04 7.03 6.96 2d8nA1 ASN 120 HD22 -0.07 0.00 0.02 -0.04 7.74 7.66 2d8nA1 GLU 121 H -0.16 0.03 -0.26 -0.55 8.60 7.66 2d8nA1 GLU 121 HA -0.09 0.08 0.55 -0.75 4.29 4.07 2d8nA1 GLU 121 HB2 -0.09 0.02 0.29 -0.04 2.09 2.27 2d8nA1 GLU 121 HB3 -0.09 0.36 0.28 -0.04 1.99 2.50 2d8nA1 GLU 121 HG2 -0.07 0.04 0.14 -0.04 2.34 2.41 2d8nA1 GLU 121 HG3 -0.08 -0.10 0.09 -0.04 2.34 2.20 2d8nA1 VAL 122 H -0.14 0.28 -0.13 -0.55 8.24 7.70 2d8nA1 VAL 122 HA 0.28 0.09 0.40 -0.75 4.13 4.15 2d8nA1 VAL 122 HB -0.17 0.10 0.20 -0.04 2.12 2.22 2d8nA1 VAL 122 HG13 0.15 0.01 -0.14 -0.04 0.97 0.94 2d8nA1 VAL 122 HG23 0.13 0.03 -0.01 -0.04 0.95 1.06 2d8nA1 LEU 123 H -0.11 0.52 -0.06 -0.55 8.37 8.17 2d8nA1 LEU 123 HA -0.00 -0.00 0.36 -0.75 4.35 3.95 2d8nA1 LEU 123 HB2 -0.10 -0.02 0.11 -0.04 1.64 1.59 2d8nA1 LEU 123 HB3 -0.09 0.06 0.14 -0.04 1.64 1.72 2d8nA1 LEU 123 HG -0.05 0.06 -0.26 -0.04 1.64 1.36 2d8nA1 LEU 123 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.67 2d8nA1 LEU 123 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 2d8nA1 GLU 124 H -0.07 0.42 -0.28 -0.55 8.60 8.12 2d8nA1 GLU 124 HA -0.03 -0.03 0.40 -0.75 4.29 3.88 2d8nA1 GLU 124 HB2 -0.06 -0.03 0.16 -0.04 2.09 2.13 2d8nA1 GLU 124 HB3 -0.12 0.14 0.25 -0.04 1.99 2.22 2d8nA1 GLU 124 HG2 0.00 -0.10 0.03 -0.04 2.34 2.23 2d8nA1 GLU 124 HG3 -0.18 0.08 -0.11 -0.04 2.34 2.09 2d8nA1 ILE 125 H -0.12 0.48 -0.09 -0.55 8.25 7.98 2d8nA1 ILE 125 HA -0.31 0.00 0.38 -0.75 4.18 3.50 2d8nA1 ILE 125 HB -0.19 0.05 0.16 -0.04 1.89 1.86 2d8nA1 ILE 125 HG12 -0.34 0.14 0.12 -0.04 1.49 1.37 2d8nA1 ILE 125 HG13 -0.71 -0.08 -0.10 -0.04 1.21 0.27 2d8nA1 ILE 125 HG23 -0.46 -0.02 -0.13 -0.04 0.93 0.27 2d8nA1 ILE 125 HD13 -0.69 0.02 -0.04 -0.04 0.88 0.13 2d8nA1 VAL 126 H 0.09 0.48 -0.08 -0.55 8.24 8.18 2d8nA1 VAL 126 HA 0.35 0.05 0.33 -0.75 4.13 4.11 2d8nA1 VAL 126 HB 0.13 0.05 0.17 -0.04 2.12 2.44 2d8nA1 VAL 126 HG13 0.36 -0.03 0.10 -0.04 0.97 1.36 2d8nA1 VAL 126 HG23 0.28 0.02 -0.00 -0.04 0.95 1.20 2d8nA1 ALA 128 HA 0.11 -0.17 0.34 -0.75 4.34 3.87 2d8nA1 ALA 128 HB3 0.20 -0.01 -0.03 -0.04 1.41 1.53 2d8nA1 ILE 129 H 0.11 0.57 -0.82 -0.55 8.25 7.56 2d8nA1 ILE 129 HA -0.25 0.00 0.46 -0.75 4.18 3.64 2d8nA1 ILE 129 HB 0.06 0.05 0.13 -0.04 1.89 2.09 2d8nA1 ILE 129 HG12 -0.34 -0.08 0.01 -0.04 1.49 1.05 2d8nA1 ILE 129 HG13 0.06 0.29 0.03 -0.04 1.21 1.55 2d8nA1 ILE 129 HG23 -0.96 -0.01 -0.12 -0.04 0.93 -0.20 2d8nA1 ILE 129 HD13 0.05 0.01 0.01 -0.04 0.88 0.91 2d8nA1 PHE 130 H 0.37 0.47 0.25 -0.55 8.34 8.88 2d8nA1 PHE 130 HA 0.03 0.04 0.46 -0.75 4.62 4.40 2d8nA1 PHE 130 HB2 0.07 0.04 0.07 -0.04 3.15 3.29 2d8nA1 PHE 130 HB3 0.05 -0.05 -0.08 -0.04 3.06 2.94 2d8nA1 PHE 130 HD2 0.17 0.19 0.03 -0.04 7.28 7.63 2d8nA1 PHE 130 HE2 0.09 0.07 -0.13 -0.04 7.38 7.37 2d8nA1 PHE 130 HZ 0.04 0.06 -0.26 -0.04 7.32 7.12 2d8nA1 LYS 131 H 0.12 0.11 -0.44 -0.55 8.42 7.66 2d8nA1 LYS 131 HA 0.08 -0.01 0.20 -0.75 4.32 3.84 2d8nA1 LYS 131 HB2 0.05 0.22 0.21 -0.04 1.87 2.31 2d8nA1 LYS 131 HB3 0.04 -0.07 0.23 -0.04 1.79 1.95 2d8nA1 LYS 131 HG2 0.09 -0.03 -0.01 -0.04 1.46 1.47 2d8nA1 LYS 131 HG3 0.07 -0.03 0.09 -0.04 1.46 1.54 2d8nA1 LYS 131 HD2 0.06 0.02 0.02 -0.04 1.69 1.75 2d8nA1 LYS 131 HD3 0.05 -0.05 0.01 -0.04 1.68 1.64 2d8nA1 LYS 131 HE2 0.04 0.05 0.11 -0.04 2.99 3.15 2d8nA1 LYS 131 HE3 0.03 -0.05 0.04 -0.04 2.99 2.98 2d8nA1 ILE 133 HA 0.00 -0.13 0.24 -0.75 4.18 3.54 2d8nA1 ILE 133 HB -0.07 -0.19 0.07 -0.04 1.89 1.65 2d8nA1 ILE 133 HG12 -0.18 0.19 0.11 -0.04 1.49 1.57 2d8nA1 ILE 133 HG13 -0.08 -0.03 -0.30 -0.04 1.21 0.76 2d8nA1 ILE 133 HG23 -0.22 0.05 0.01 -0.04 0.93 0.73 2d8nA1 ILE 133 HD13 -0.40 -0.02 -0.11 -0.04 0.88 0.30 2d8nA1 THR 134 H 0.01 -0.02 0.14 -0.55 8.28 7.85 2d8nA1 THR 134 HA 0.04 0.34 0.72 -0.75 4.39 4.73 2d8nA1 THR 134 HB 0.03 -0.00 0.17 -0.04 4.32 4.48 2d8nA1 THR 134 HG23 0.04 0.05 -0.01 -0.04 1.22 1.27 2d8nA1 PRO 135 HA 0.07 0.13 0.43 -0.51 4.44 4.56 2d8nA1 PRO 135 HB2 0.04 -0.01 0.04 -0.04 2.28 2.31 2d8nA1 PRO 135 HB3 0.05 0.04 0.11 -0.04 2.02 2.17 2d8nA1 PRO 135 HG2 0.04 0.03 0.11 -0.04 2.03 2.17 2d8nA1 PRO 135 HG3 0.06 0.11 0.10 -0.04 2.03 2.26 2d8nA1 PRO 135 HD2 0.04 0.05 0.25 -0.04 3.68 3.98 2d8nA1 PRO 135 HD3 0.05 0.30 0.29 -0.04 3.65 4.25 2d8nA1 GLU 136 H 0.03 0.10 -0.27 -0.55 8.60 7.91 2d8nA1 GLU 136 HA 0.03 0.11 0.52 -0.75 4.29 4.20 2d8nA1 GLU 136 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 2d8nA1 GLU 136 HB3 0.02 0.05 -0.00 -0.04 1.99 2.02 2d8nA1 GLU 136 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 2d8nA1 GLU 136 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 2d8nA1 ASP 137 H 0.02 0.08 -0.17 -0.55 8.40 7.77 2d8nA1 ASP 137 HA 0.01 0.07 0.36 -0.75 4.63 4.31 2d8nA1 ASP 137 HB2 -0.02 0.20 0.07 -0.04 2.71 2.92 2d8nA1 ASP 137 HB3 -0.02 0.01 0.04 -0.04 2.70 2.69 2d8nA1 VAL 138 H 0.03 0.36 -0.28 -0.55 8.24 7.81 2d8nA1 VAL 138 HA 0.04 0.07 0.38 -0.75 4.13 3.86 2d8nA1 VAL 138 HB 0.10 0.06 0.09 -0.04 2.12 2.33 2d8nA1 VAL 138 HG13 0.23 -0.02 -0.00 -0.04 0.97 1.13 2d8nA1 VAL 138 HG23 0.09 0.06 -0.06 -0.04 0.95 1.00 2d8nA1 LYS 139 H 0.04 0.32 -0.34 -0.55 8.42 7.88 2d8nA1 LYS 139 HA 0.04 -0.01 0.38 -0.75 4.32 3.97 2d8nA1 LYS 139 HB2 0.03 0.28 0.14 -0.04 1.87 2.28 2d8nA1 LYS 139 HB3 0.03 -0.08 0.04 -0.04 1.79 1.74 2d8nA1 LYS 139 HG2 0.04 0.24 0.14 -0.04 1.46 1.84 2d8nA1 LYS 139 HG3 0.03 -0.10 0.06 -0.04 1.46 1.41 2d8nA1 LYS 139 HD2 0.03 -0.03 0.06 -0.04 1.69 1.71 2d8nA1 LYS 139 HD3 0.04 0.01 0.04 -0.04 1.68 1.73 2d8nA1 LYS 139 HE2 0.02 -0.04 0.01 -0.04 2.99 2.95 2d8nA1 LYS 139 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 2d8nA1 LEU 140 H 0.03 0.32 -0.68 -0.55 8.37 7.49 2d8nA1 LEU 140 HA 0.02 0.03 0.54 -0.75 4.35 4.19 2d8nA1 LEU 140 HB2 0.02 0.21 0.10 -0.04 1.64 1.93 2d8nA1 LEU 140 HB3 0.02 -0.02 -0.14 -0.04 1.64 1.46 2d8nA1 LEU 140 HG 0.01 -0.08 -0.00 -0.04 1.64 1.53 2d8nA1 LEU 140 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 2d8nA1 LEU 140 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.80 2d8nA1 LEU 141 H 0.04 0.41 -0.26 -0.55 8.37 8.01 2d8nA1 LEU 141 HA 0.02 0.10 0.60 -0.75 4.35 4.31 2d8nA1 LEU 141 HB2 0.06 0.00 -0.06 -0.04 1.64 1.61 2d8nA1 LEU 141 HB3 0.02 -0.06 -0.04 -0.04 1.64 1.52 2d8nA1 LEU 141 HG 0.04 0.06 0.09 -0.04 1.64 1.78 2d8nA1 LEU 141 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 2d8nA1 LEU 141 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.81 2d8nA1 PRO 142 HA 0.01 0.05 0.41 -0.51 4.44 4.41 2d8nA1 PRO 142 HB2 -0.01 -0.12 0.00 -0.04 2.28 2.12 2d8nA1 PRO 142 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2d8nA1 PRO 142 HG2 -0.03 0.03 0.05 -0.04 2.03 2.05 2d8nA1 PRO 142 HG3 -0.01 0.10 0.08 -0.04 2.03 2.17 2d8nA1 PRO 142 HD2 -0.02 0.08 0.15 -0.04 3.68 3.85 2d8nA1 PRO 142 HD3 0.00 0.24 0.22 -0.04 3.65 4.06 2d8nA1 ASP 143 H 0.02 0.14 0.18 -0.55 8.40 8.19 2d8nA1 ASP 143 HA 0.03 0.20 0.30 -0.75 4.63 4.41 2d8nA1 ASP 143 HB2 0.02 0.01 0.18 -0.04 2.71 2.88 2d8nA1 ASP 143 HB3 0.02 -0.02 -0.00 -0.04 2.70 2.65 2d8nA1 ASP 144 H 0.02 0.06 -0.39 -0.55 8.40 7.53 2d8nA1 ASP 144 HA 0.02 0.16 0.66 -0.75 4.63 4.72 2d8nA1 ASP 144 HB2 0.03 0.02 0.11 -0.04 2.71 2.82 2d8nA1 ASP 144 HB3 0.02 -0.03 0.01 -0.04 2.70 2.66 2d8nA1 GLU 145 H 0.02 0.60 -0.36 -0.55 8.60 8.32 2d8nA1 GLU 145 HA -0.00 0.12 0.73 -0.75 4.29 4.38 2d8nA1 GLU 145 HB2 -0.03 0.12 0.01 -0.04 2.09 2.15 2d8nA1 GLU 145 HB3 -0.09 0.02 0.10 -0.04 1.99 1.98 2d8nA1 GLU 145 HG2 -0.03 0.08 -0.40 -0.04 2.34 1.95 2d8nA1 GLU 145 HG3 -0.02 -0.16 -0.22 -0.04 2.34 1.90 2d8nA1 ASN 146 H 0.06 0.17 -0.20 -0.55 8.53 8.01 2d8nA1 ASN 146 HA 0.25 0.22 0.45 -0.75 4.76 4.92 2d8nA1 ASN 146 HB2 0.14 0.02 0.15 -0.04 2.88 3.15 2d8nA1 ASN 146 HB3 0.09 0.15 -0.06 -0.04 2.79 2.92 2d8nA1 ASN 146 HD21 0.04 -0.07 0.06 -0.04 7.03 7.02 2d8nA1 ASN 146 HD22 0.05 0.12 -0.04 -0.04 7.74 7.83 2d8nA1 THR 147 H 0.05 0.15 -0.34 -0.55 8.28 7.58 2d8nA1 THR 147 HA -0.45 0.31 0.66 -0.75 4.39 4.15 2d8nA1 THR 147 HB -0.18 0.05 0.12 -0.04 4.32 4.27 2d8nA1 THR 147 HG23 -0.02 0.05 -0.23 -0.04 1.22 0.98 2d8nA1 PRO 148 HA -0.17 0.14 0.44 -0.51 4.44 4.34 2d8nA1 PRO 148 HB2 -0.17 -0.06 0.05 -0.04 2.28 2.05 2d8nA1 PRO 148 HB3 -0.12 0.16 0.08 -0.04 2.02 2.10 2d8nA1 PRO 148 HG2 -0.30 0.05 0.05 -0.04 2.03 1.78 2d8nA1 PRO 148 HG3 -0.67 0.17 0.05 -0.04 2.03 1.54 2d8nA1 PRO 148 HD2 -0.44 0.05 0.21 -0.04 3.68 3.46 2d8nA1 PRO 148 HD3 -1.52 0.24 0.16 -0.04 3.65 2.48 2d8nA1 GLU 149 H -0.15 0.15 -0.14 -0.55 8.60 7.91 2d8nA1 GLU 149 HA -0.06 0.07 0.40 -0.75 4.29 3.95 2d8nA1 GLU 149 HB2 -0.06 -0.02 0.03 -0.04 2.09 2.00 2d8nA1 GLU 149 HB3 -0.04 0.02 -0.01 -0.04 1.99 1.92 2d8nA1 GLU 149 HG2 -0.05 0.03 0.01 -0.04 2.34 2.28 2d8nA1 GLU 149 HG3 -0.06 0.02 0.02 -0.04 2.34 2.27 2d8nA1 LYS 150 H -0.06 0.06 -0.32 -0.55 8.42 7.54 2d8nA1 LYS 150 HA 0.01 0.02 0.39 -0.75 4.32 3.98 2d8nA1 LYS 150 HB2 -0.01 -0.11 -0.07 -0.04 1.87 1.64 2d8nA1 LYS 150 HB3 0.01 0.38 -0.17 -0.04 1.79 1.97 2d8nA1 LYS 150 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.39 2d8nA1 LYS 150 HG3 -0.02 -0.09 -0.05 -0.04 1.46 1.26 2d8nA1 LYS 150 HD2 0.01 -0.09 -0.18 -0.04 1.69 1.39 2d8nA1 LYS 150 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 2d8nA1 LYS 150 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 2d8nA1 LYS 150 HE3 -0.00 -0.05 -0.06 -0.04 2.99 2.84 2d8nA1 ARG 151 H -0.00 0.59 -0.01 -0.55 8.46 8.48 2d8nA1 ARG 151 HA -0.01 0.03 0.49 -0.75 4.34 4.09 2d8nA1 ARG 151 HB2 0.05 0.05 0.18 -0.04 1.90 2.13 2d8nA1 ARG 151 HB3 -0.00 -0.01 -0.05 -0.04 1.80 1.70 2d8nA1 ARG 151 HG2 -0.10 -0.11 0.16 -0.04 1.67 1.58 2d8nA1 ARG 151 HG3 0.04 0.15 0.08 -0.04 1.67 1.91 2d8nA1 ARG 151 HD2 -0.71 0.02 0.03 -0.04 3.22 2.52 2d8nA1 ARG 151 HD3 -0.29 -0.03 0.03 -0.04 3.22 2.90 2d8nA1 ALA 152 H 0.02 0.68 -0.08 -0.55 8.40 8.47 2d8nA1 ALA 152 HA 0.09 0.02 0.36 -0.75 4.34 4.06 2d8nA1 ALA 152 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 2d8nA1 GLU 153 H 0.03 0.58 -0.14 -0.55 8.60 8.52 2d8nA1 GLU 153 HA 0.11 -0.03 0.44 -0.75 4.29 4.06 2d8nA1 GLU 153 HB2 0.04 0.23 0.26 -0.04 2.09 2.58 2d8nA1 GLU 153 HB3 0.07 -0.04 -0.02 -0.04 1.99 1.96 2d8nA1 GLU 153 HG2 0.01 0.03 0.07 -0.04 2.34 2.41 2d8nA1 GLU 153 HG3 0.03 -0.04 0.01 -0.04 2.34 2.29 2d8nA1 LYS 154 H 0.08 0.66 -0.08 -0.55 8.42 8.54 2d8nA1 LYS 154 HA 0.17 -0.04 0.41 -0.75 4.32 4.10 2d8nA1 LYS 154 HB2 0.07 0.10 0.16 -0.04 1.87 2.15 2d8nA1 LYS 154 HB3 0.04 0.16 0.20 -0.04 1.79 2.15 2d8nA1 LYS 154 HG2 0.07 -0.04 -0.13 -0.04 1.46 1.32 2d8nA1 LYS 154 HG3 0.24 -0.08 0.03 -0.04 1.46 1.61 2d8nA1 LYS 154 HD2 0.04 0.06 -0.07 -0.04 1.69 1.67 2d8nA1 LYS 154 HD3 -0.05 0.05 -0.06 -0.04 1.68 1.58 2d8nA1 LYS 154 HE2 -0.17 -0.01 -0.07 -0.04 2.99 2.70 2d8nA1 LYS 154 HE3 0.18 -0.04 -0.05 -0.04 2.99 3.04 2d8nA1 ILE 155 H 0.13 0.72 -0.06 -0.55 8.25 8.49 2d8nA1 ILE 155 HA 0.05 -0.01 0.38 -0.75 4.18 3.85 2d8nA1 ILE 155 HB 0.23 0.07 0.10 -0.04 1.89 2.25 2d8nA1 ILE 155 HG12 -0.01 -0.06 -0.06 -0.04 1.49 1.31 2d8nA1 ILE 155 HG13 0.02 0.10 0.02 -0.04 1.21 1.30 2d8nA1 ILE 155 HG23 0.41 -0.02 -0.21 -0.04 0.93 1.06 2d8nA1 ILE 155 HD13 0.08 0.01 -0.17 -0.04 0.88 0.76 2d8nA1 TRP 156 H 0.43 0.58 -0.24 -0.55 7.97 8.20 2d8nA1 TRP 156 HA 0.20 -0.01 0.41 -0.75 4.62 4.47 2d8nA1 TRP 156 HB2 0.07 0.21 0.16 -0.04 3.23 3.64 2d8nA1 TRP 156 HB3 0.06 0.05 0.00 -0.04 3.23 3.31 2d8nA1 TRP 156 HD1 0.04 -0.00 -0.36 -0.04 7.22 6.85 2d8nA1 TRP 156 HE1 0.02 0.23 -0.35 -0.04 10.20 10.06 2d8nA1 TRP 156 HE3 0.13 0.04 -0.18 -0.04 7.59 7.53 2d8nA1 TRP 156 HZ2 -0.00 0.39 -0.04 -0.04 7.44 7.74 2d8nA1 TRP 156 HZ3 -0.05 0.01 -0.22 -0.04 7.13 6.82 2d8nA1 TRP 156 HH2 -0.05 0.19 -0.28 -0.04 7.19 7.01 2d8nA1 LYS 157 H 0.26 0.58 -0.14 -0.55 8.42 8.56 2d8nA1 LYS 157 HA 0.04 0.02 0.43 -0.75 4.32 4.05 2d8nA1 LYS 157 HB2 0.08 -0.05 0.09 -0.04 1.87 1.94 2d8nA1 LYS 157 HB3 0.14 0.14 0.21 -0.04 1.79 2.24 2d8nA1 LYS 157 HG2 -0.22 0.03 -0.26 -0.04 1.46 0.97 2d8nA1 LYS 157 HG3 -0.09 -0.06 -0.03 -0.04 1.46 1.23 2d8nA1 LYS 157 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.56 2d8nA1 LYS 157 HD3 0.04 0.02 -0.01 -0.04 1.68 1.68 2d8nA1 LYS 157 HE2 -0.12 0.01 -0.04 -0.04 2.99 2.81 2d8nA1 LYS 157 HE3 -0.25 -0.01 -0.06 -0.04 2.99 2.63 2d8nA1 TYR 158 H 0.27 0.56 -0.15 -0.55 8.29 8.41 2d8nA1 TYR 158 HA -0.10 0.03 0.46 -0.75 4.56 4.19 2d8nA1 TYR 158 HB2 -0.18 0.14 0.11 -0.04 3.06 3.09 2d8nA1 TYR 158 HB3 -0.30 -0.07 -0.05 -0.04 2.98 2.53 2d8nA1 TYR 158 HD2 -0.09 0.19 0.02 -0.04 7.15 7.23 2d8nA1 TYR 158 HE2 -0.05 -0.04 -0.03 -0.04 6.85 6.69 2d8nA1 PHE 159 H 0.09 0.46 -0.26 -0.55 8.34 8.07 2d8nA1 PHE 159 HA -0.10 0.06 0.59 -0.75 4.62 4.42 2d8nA1 PHE 159 HB2 -0.35 0.12 0.10 -0.04 3.15 2.98 2d8nA1 PHE 159 HB3 -0.37 -0.10 0.08 -0.04 3.06 2.62 2d8nA1 PHE 159 HD2 -0.02 0.06 -0.05 -0.04 7.28 7.23 2d8nA1 PHE 159 HE2 -0.08 0.02 -0.01 -0.04 7.38 7.26 2d8nA1 PHE 159 HZ -0.42 0.02 -0.05 -0.04 7.32 6.83 2d8nA1 GLY 160 H -0.07 0.27 -0.94 -0.55 8.43 7.14 2d8nA1 GLY 160 HA2 -0.09 0.10 0.26 -0.51 4.01 3.77 2d8nA1 GLY 160 HA3 -0.08 -0.05 0.28 -0.51 4.01 3.65 2d8nA1 LYS 161 H -0.35 0.52 -0.17 -0.55 8.42 7.86 2d8nA1 LYS 161 HA -0.20 0.11 0.90 -0.75 4.32 4.38 2d8nA1 LYS 161 HB2 -1.78 0.02 -0.07 -0.04 1.87 -0.00 2d8nA1 LYS 161 HB3 -0.61 0.02 -0.09 -0.04 1.79 1.07 2d8nA1 LYS 161 HG2 -0.42 0.30 -0.33 -0.04 1.46 0.97 2d8nA1 LYS 161 HG3 -0.87 -0.08 -0.19 -0.04 1.46 0.28 2d8nA1 LYS 161 HD2 -0.17 -0.09 -0.14 -0.04 1.69 1.25 2d8nA1 LYS 161 HD3 -0.17 0.02 -0.01 -0.04 1.68 1.47 2d8nA1 LYS 161 HE2 -0.14 0.04 -0.01 -0.04 2.99 2.83 2d8nA1 LYS 161 HE3 -0.20 -0.09 -0.01 -0.04 2.99 2.64 2d8nA1 ASN 162 H 0.01 0.10 0.17 -0.55 8.53 8.26 2d8nA1 ASN 162 HA 0.13 0.17 0.66 -0.75 4.76 4.97 2d8nA1 ASN 162 HB2 0.08 -0.06 0.06 -0.04 2.88 2.93 2d8nA1 ASN 162 HB3 0.08 -0.04 0.10 -0.04 2.79 2.89 2d8nA1 ASN 162 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 2d8nA1 ASN 162 HD22 0.05 0.02 -0.03 -0.04 7.74 7.73 2d8nA1 ASP 163 H 0.19 0.16 0.12 -0.55 8.40 8.33 2d8nA1 ASP 163 HA 0.22 0.09 0.32 -0.75 4.63 4.50 2d8nA1 ASP 163 HB2 0.08 -0.02 0.11 -0.04 2.71 2.83 2d8nA1 ASP 163 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 2d8nA1 ASP 164 H 0.13 0.04 -0.31 -0.55 8.40 7.72 2d8nA1 ASP 164 HA 0.08 0.25 1.09 -0.75 4.63 5.29 2d8nA1 ASP 164 HB2 0.06 -0.04 0.04 -0.04 2.71 2.73 2d8nA1 ASP 164 HB3 0.05 0.01 0.17 -0.04 2.70 2.89 2d8nA1 ASP 165 H 0.30 0.52 -0.11 -0.55 8.40 8.57 2d8nA1 ASP 165 HA 0.10 0.09 0.71 -0.75 4.63 4.78 2d8nA1 ASP 165 HB2 0.12 0.08 0.08 -0.04 2.71 2.95 2d8nA1 ASP 165 HB3 0.04 0.09 0.10 -0.04 2.70 2.89 2d8nA1 LYS 166 H 0.09 0.13 0.19 -0.55 8.42 8.27 2d8nA1 LYS 166 HA 0.25 0.24 0.86 -0.75 4.32 4.91 2d8nA1 LYS 166 HB2 0.07 -0.04 -0.01 -0.04 1.87 1.85 2d8nA1 LYS 166 HB3 0.09 -0.02 -0.07 -0.04 1.79 1.75 2d8nA1 LYS 166 HG2 0.07 0.01 -0.10 -0.04 1.46 1.40 2d8nA1 LYS 166 HG3 0.06 0.00 -0.08 -0.04 1.46 1.39 2d8nA1 LYS 166 HD2 0.07 -0.05 -0.19 -0.04 1.69 1.47 2d8nA1 LYS 166 HD3 0.13 0.12 -0.27 -0.04 1.68 1.62 2d8nA1 LYS 166 HE2 0.03 -0.00 -0.08 -0.04 2.99 2.90 2d8nA1 LYS 166 HE3 0.03 -0.07 -0.08 -0.04 2.99 2.83 2d8nA1 LEU 167 H 0.19 0.72 0.34 -0.55 8.37 9.08 2d8nA1 LEU 167 HA -0.09 0.12 0.83 -0.75 4.35 4.46 2d8nA1 LEU 167 HB2 -0.31 0.07 -0.03 -0.04 1.64 1.33 2d8nA1 LEU 167 HB3 0.06 -0.05 0.16 -0.04 1.64 1.77 2d8nA1 LEU 167 HG -0.12 0.06 -0.15 -0.04 1.64 1.40 2d8nA1 LEU 167 HD13 -0.46 0.00 -0.06 -0.04 0.93 0.38 2d8nA1 LEU 167 HD23 -0.79 0.00 -0.10 -0.04 0.89 -0.03 2d8nA1 THR 168 H -0.02 0.14 0.17 -0.55 8.28 8.03 2d8nA1 THR 168 HA 0.06 0.28 0.77 -0.75 4.39 4.74 2d8nA1 THR 168 HB -0.04 -0.02 0.16 -0.04 4.32 4.38 2d8nA1 THR 168 HG23 -0.00 0.06 -0.00 -0.04 1.22 1.23 2d8nA1 GLU 169 H -0.25 0.30 0.21 -0.55 8.60 8.30 2d8nA1 GLU 169 HA -0.61 0.13 0.34 -0.75 4.29 3.40 2d8nA1 GLU 169 HB2 -1.34 0.14 0.11 -0.04 2.09 0.97 2d8nA1 GLU 169 HB3 -0.43 -0.03 0.13 -0.04 1.99 1.63 2d8nA1 GLU 169 HG2 -0.30 -0.03 -0.15 -0.04 2.34 1.82 2d8nA1 GLU 169 HG3 -0.74 0.00 0.00 -0.04 2.34 1.57 2d8nA1 LYS 170 H -0.11 0.12 -0.06 -0.55 8.42 7.81 2d8nA1 LYS 170 HA -0.03 0.09 0.37 -0.75 4.32 3.99 2d8nA1 LYS 170 HB2 -0.05 0.04 0.10 -0.04 1.87 1.92 2d8nA1 LYS 170 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.74 2d8nA1 LYS 170 HG2 -0.01 0.03 -0.16 -0.04 1.46 1.28 2d8nA1 LYS 170 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 2d8nA1 LYS 170 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 2d8nA1 LYS 170 HD3 -0.02 0.00 0.01 -0.04 1.68 1.64 2d8nA1 LYS 170 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.96 2d8nA1 LYS 170 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.89 2d8nA1 GLU 171 H -0.01 0.04 -0.35 -0.55 8.60 7.73 2d8nA1 GLU 171 HA 0.02 0.07 0.44 -0.75 4.29 4.06 2d8nA1 GLU 171 HB2 -0.05 0.08 0.11 -0.04 2.09 2.20 2d8nA1 GLU 171 HB3 -0.03 0.11 0.05 -0.04 1.99 2.08 2d8nA1 GLU 171 HG2 -0.02 0.05 0.03 -0.04 2.34 2.36 2d8nA1 GLU 171 HG3 -0.02 -0.14 0.07 -0.04 2.34 2.20 2d8nA1 PHE 172 H 0.13 0.39 -0.21 -0.55 8.34 8.10 2d8nA1 PHE 172 HA -0.08 0.05 0.35 -0.75 4.62 4.19 2d8nA1 PHE 172 HB2 0.06 0.03 0.00 -0.04 3.15 3.20 2d8nA1 PHE 172 HB3 0.03 0.12 0.17 -0.04 3.06 3.33 2d8nA1 PHE 172 HD2 -0.04 -0.02 -0.14 -0.04 7.28 7.03 2d8nA1 PHE 172 HE2 -0.01 0.06 -0.10 -0.04 7.38 7.29 2d8nA1 PHE 172 HZ 0.06 0.04 -0.20 -0.04 7.32 7.17 2d8nA1 ILE 173 H 0.17 0.58 -0.12 -0.55 8.25 8.33 2d8nA1 ILE 173 HA 0.04 0.02 0.36 -0.75 4.18 3.84 2d8nA1 ILE 173 HB 0.04 0.09 0.17 -0.04 1.89 2.15 2d8nA1 ILE 173 HG12 0.14 -0.06 -0.04 -0.04 1.49 1.50 2d8nA1 ILE 173 HG13 0.18 0.13 0.03 -0.04 1.21 1.50 2d8nA1 ILE 173 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 2d8nA1 ILE 173 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.71 2d8nA1 GLU 174 H 0.04 0.61 -0.04 -0.55 8.60 8.66 2d8nA1 GLU 174 HA 0.01 -0.01 0.35 -0.75 4.29 3.88 2d8nA1 GLU 174 HB2 0.03 0.06 0.17 -0.04 2.09 2.31 2d8nA1 GLU 174 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 2d8nA1 GLU 174 HG2 0.01 -0.06 0.05 -0.04 2.34 2.29 2d8nA1 GLU 174 HG3 0.01 0.40 0.16 -0.04 2.34 2.87 2d8nA1 GLY 175 H 0.10 0.64 -0.19 -0.55 8.43 8.43 2d8nA1 GLY 175 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 2d8nA1 GLY 175 HA3 0.12 0.12 0.29 -0.51 4.01 4.03 2d8nA1 THR 176 H -0.08 0.58 -0.11 -0.55 8.28 8.12 2d8nA1 THR 176 HA -0.18 -0.02 0.34 -0.75 4.39 3.78 2d8nA1 THR 176 HB -0.14 -0.09 0.02 -0.04 4.32 4.07 2d8nA1 THR 176 HG23 -0.47 0.05 -0.05 -0.04 1.22 0.70 2d8nA1 LEU 177 H -0.04 0.45 -0.30 -0.55 8.37 7.93 2d8nA1 LEU 177 HA -0.02 0.03 0.51 -0.75 4.35 4.12 2d8nA1 LEU 177 HB2 -0.01 0.07 0.13 -0.04 1.64 1.79 2d8nA1 LEU 177 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.52 2d8nA1 LEU 177 HG -0.00 0.14 0.01 -0.04 1.64 1.75 2d8nA1 LEU 177 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 2d8nA1 LEU 177 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.81 2d8nA1 ALA 178 H -0.03 0.83 0.10 -0.55 8.40 8.76 2d8nA1 ALA 178 HA -0.02 -0.02 0.35 -0.75 4.34 3.90 2d8nA1 ALA 178 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.41 2d8nA1 ASN 179 H -0.06 0.71 -0.08 -0.55 8.53 8.55 2d8nA1 ASN 179 HA -0.03 0.16 1.09 -0.75 4.76 5.23 2d8nA1 ASN 179 HB2 -0.02 0.05 -0.02 -0.04 2.88 2.85 2d8nA1 ASN 179 HB3 -0.07 0.02 0.15 -0.04 2.79 2.85 2d8nA1 ASN 179 HD21 0.18 -0.01 0.01 -0.04 7.03 7.18 2d8nA1 ASN 179 HD22 0.07 0.09 0.02 -0.04 7.74 7.88 2d8nA1 LYS 180 H -0.03 0.21 0.12 -0.55 8.42 8.16 2d8nA1 LYS 180 HA -0.05 0.18 0.44 -0.75 4.32 4.14 2d8nA1 LYS 180 HB2 -0.02 0.08 0.14 -0.04 1.87 2.03 2d8nA1 LYS 180 HB3 -0.03 -0.03 0.07 -0.04 1.79 1.77 2d8nA1 LYS 180 HG2 -0.02 0.00 0.11 -0.04 1.46 1.50 2d8nA1 LYS 180 HG3 -0.01 0.03 0.04 -0.04 1.46 1.47 2d8nA1 LYS 180 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 2d8nA1 LYS 180 HD3 -0.04 -0.01 -0.28 -0.04 1.68 1.31 2d8nA1 LYS 180 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 2d8nA1 LYS 180 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2d8nA1 GLU 181 H -0.06 0.09 -0.20 -0.55 8.60 7.89 2d8nA1 GLU 181 HA -0.14 0.06 0.37 -0.75 4.29 3.82 2d8nA1 GLU 181 HB2 -0.04 -0.03 0.09 -0.04 2.09 2.07 2d8nA1 GLU 181 HB3 -0.25 0.06 -0.03 -0.04 1.99 1.72 2d8nA1 GLU 181 HG2 -0.07 0.02 -0.00 -0.04 2.34 2.24 2d8nA1 GLU 181 HG3 -0.44 0.03 -0.02 -0.04 2.34 1.87 2d8nA1 ILE 182 H -0.18 0.26 -0.38 -0.55 8.25 7.41 2d8nA1 ILE 182 HA -0.38 0.04 0.29 -0.75 4.18 3.37 2d8nA1 ILE 182 HB -0.28 0.28 0.00 -0.04 1.89 1.85 2d8nA1 ILE 182 HG12 -0.35 -0.04 -0.09 -0.04 1.49 0.97 2d8nA1 ILE 182 HG13 -0.13 -0.11 -0.02 -0.04 1.21 0.91 2d8nA1 ILE 182 HG23 -0.72 -0.02 -0.27 -0.04 0.93 -0.13 2d8nA1 ILE 182 HD13 -0.44 0.07 -0.12 -0.04 0.88 0.35 2d8nA1 LEU 183 H -0.14 0.38 -0.06 -0.55 8.37 8.01 2d8nA1 LEU 183 HA -0.10 -0.01 0.37 -0.75 4.35 3.86 2d8nA1 LEU 183 HB2 -0.07 0.26 0.19 -0.04 1.64 1.98 2d8nA1 LEU 183 HB3 -0.05 0.04 0.19 -0.04 1.64 1.78 2d8nA1 LEU 183 HG 0.02 -0.00 -0.18 -0.04 1.64 1.43 2d8nA1 LEU 183 HD13 0.00 -0.03 0.02 -0.04 0.93 0.89 2d8nA1 LEU 183 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2d8nA1 ARG 184 H -0.07 0.51 -0.13 -0.55 8.46 8.21 2d8nA1 ARG 184 HA 0.01 0.01 0.29 -0.75 4.34 3.89 2d8nA1 ARG 184 HB2 -0.04 -0.06 0.07 -0.04 1.90 1.83 2d8nA1 ARG 184 HB3 -0.09 0.11 0.08 -0.04 1.80 1.86 2d8nA1 ARG 184 HG2 -0.03 0.09 -0.31 -0.04 1.67 1.38 2d8nA1 ARG 184 HG3 0.00 -0.06 -0.03 -0.04 1.67 1.54 2d8nA1 ARG 184 HD2 -0.02 -0.06 -0.21 -0.04 3.22 2.89 2d8nA1 ARG 184 HD3 -0.03 -0.09 -0.06 -0.04 3.22 3.00 2d8nA1 LEU 185 H -0.14 0.45 -0.25 -0.55 8.37 7.88 2d8nA1 LEU 185 HA -0.10 -0.00 0.32 -0.75 4.35 3.81 2d8nA1 LEU 185 HB2 -0.21 0.08 0.14 -0.04 1.64 1.60 2d8nA1 LEU 185 HB3 -0.12 -0.05 -0.03 -0.04 1.64 1.40 2d8nA1 LEU 185 HG -0.23 -0.00 0.01 -0.04 1.64 1.38 2d8nA1 LEU 185 HD13 -0.51 -0.03 -0.15 -0.04 0.93 0.20 2d8nA1 LEU 185 HD23 -0.16 -0.01 -0.01 -0.04 0.89 0.67 2d8nA1 ILE 186 H -0.05 0.55 -0.19 -0.55 8.25 8.01 2d8nA1 ILE 186 HA 0.07 -0.02 0.33 -0.75 4.18 3.80 2d8nA1 ILE 186 HB -0.01 0.10 0.16 -0.04 1.89 2.10 2d8nA1 ILE 186 HG12 -0.06 0.08 0.01 -0.04 1.49 1.49 2d8nA1 ILE 186 HG13 -0.03 -0.09 -0.06 -0.04 1.21 0.98 2d8nA1 ILE 186 HG23 0.16 -0.03 -0.23 -0.04 0.93 0.79 2d8nA1 ILE 186 HD13 -0.07 -0.02 -0.04 -0.04 0.88 0.71 2d8nA1 GLN 187 H 0.11 0.63 -0.11 -0.55 8.47 8.55 2d8nA1 GLN 187 HA 0.26 0.13 0.64 -0.75 4.36 4.63 2d8nA1 GLN 187 HB2 0.21 0.01 0.09 -0.04 2.15 2.42 2d8nA1 GLN 187 HB3 0.19 -0.09 0.05 -0.04 2.02 2.12 2d8nA1 GLN 187 HG2 0.09 0.36 0.03 -0.04 2.40 2.84 2d8nA1 GLN 187 HG3 0.12 -0.02 0.15 -0.04 2.39 2.59 2d8nA1 GLN 187 HE21 0.12 -0.61 0.11 -0.04 6.97 6.55 2d8nA1 GLN 187 HE22 0.17 0.16 0.03 -0.04 7.69 8.01 2d8nA1 PHE 188 H 0.37 0.51 -0.36 -0.55 8.34 8.31 2d8nA1 PHE 188 HA 0.04 0.02 0.42 -0.75 4.62 4.35 2d8nA1 PHE 188 HB2 0.11 0.20 0.12 -0.04 3.15 3.55 2d8nA1 PHE 188 HB3 0.10 -0.02 0.19 -0.04 3.06 3.29 2d8nA1 PHE 188 HD2 0.05 -0.02 -0.02 -0.04 7.28 7.24 2d8nA1 PHE 188 HE2 -0.07 0.00 -0.06 -0.04 7.38 7.20 2d8nA1 PHE 188 HZ -0.65 -0.01 -0.10 -0.04 7.32 6.52 2d8nA1 GLU 189 H 0.22 0.16 0.19 -0.55 8.60 8.62 2d8nA1 GLU 189 HA -0.12 0.21 0.68 -0.75 4.29 4.31 2d8nA1 GLU 189 HB2 0.10 -0.05 0.03 -0.04 2.09 2.13 2d8nA1 GLU 189 HB3 0.05 -0.07 0.22 -0.04 1.99 2.15 2d8nA1 GLU 189 HG2 0.17 -0.10 -0.69 -0.04 2.34 1.67 2d8nA1 GLU 189 HG3 0.17 0.02 -0.03 -0.04 2.34 2.46 2d8nA1 PRO 190 HA 0.05 0.05 0.61 -0.51 4.44 4.63 2d8nA1 PRO 190 HB2 0.07 0.50 0.14 -0.04 2.28 2.94 2d8nA1 PRO 190 HB3 0.08 -0.14 0.02 -0.04 2.02 1.95 2d8nA1 PRO 190 HG2 0.26 0.08 0.07 -0.04 2.03 2.40 2d8nA1 PRO 190 HG3 0.19 0.02 0.07 -0.04 2.03 2.27 2d8nA1 PRO 190 HD2 0.49 0.19 -0.13 -0.04 3.68 4.18 2d8nA1 PRO 190 HD3 0.29 -0.03 0.18 -0.04 3.65 4.05 2d8nA1 GLN 191 H -0.01 0.41 -0.36 -0.55 8.47 7.96 2d8nA1 GLN 191 HA -0.06 0.13 0.46 -0.75 4.36 4.14 2d8nA1 GLN 191 HB2 0.00 -0.03 0.21 -0.04 2.15 2.29 2d8nA1 GLN 191 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 2d8nA1 GLN 191 HG2 -0.02 0.13 -0.05 -0.04 2.40 2.42 2d8nA1 GLN 191 HG3 -0.00 0.02 0.01 -0.04 2.39 2.38 2d8nA1 GLN 191 HE21 -0.37 0.10 -0.01 -0.04 6.97 6.65 2d8nA1 GLN 191 HE22 -0.12 -0.03 -0.02 -0.04 7.69 7.48 2d8nA1 LYS 192 H -0.00 0.54 0.24 -0.55 8.42 8.64 2d8nA1 LYS 192 HA 0.00 -0.05 0.34 -0.75 4.32 3.87 2d8nA1 LYS 192 HB2 0.00 -0.08 0.13 -0.04 1.87 1.89 2d8nA1 LYS 192 HB3 -0.00 0.37 0.60 -0.04 1.79 2.72 2d8nA1 LYS 192 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.41 2d8nA1 LYS 192 HG3 0.00 -0.01 -0.12 -0.04 1.46 1.29 2d8nA1 LYS 192 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 2d8nA1 LYS 192 HD3 0.01 0.01 0.08 -0.04 1.68 1.74 2d8nA1 LYS 192 HE2 0.00 -0.01 0.02 -0.04 2.99 2.97 2d8nA1 LYS 192 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 2d8nA1 VAL 193 H 0.01 0.03 -0.56 -0.55 8.24 7.17 2d8nA1 VAL 193 HA 0.01 0.19 0.77 -0.75 4.13 4.35 2d8nA1 VAL 193 HB 0.01 0.02 -0.13 -0.04 2.12 1.98 2d8nA1 VAL 193 HG13 0.03 -0.03 -0.20 -0.04 0.97 0.73 2d8nA1 VAL 193 HG23 0.01 -0.02 -0.05 -0.04 0.95 0.86 2d8nA1 LYS 194 H 0.02 0.18 0.04 -0.55 8.42 8.10 2d8nA1 LYS 194 HA 0.03 0.08 0.69 -0.75 4.32 4.37 2d8nA1 LYS 194 HB2 0.02 -0.07 0.04 -0.04 1.87 1.81 2d8nA1 LYS 194 HB3 0.01 0.03 0.06 -0.04 1.79 1.86 2d8nA1 LYS 194 HG2 0.03 0.15 -0.24 -0.04 1.46 1.36 2d8nA1 LYS 194 HG3 0.02 0.58 -0.03 -0.04 1.46 1.99 2d8nA1 LYS 194 HD2 0.02 -0.11 0.10 -0.04 1.69 1.65 2d8nA1 LYS 194 HD3 0.01 -0.06 0.07 -0.04 1.68 1.65 2d8nA1 LYS 194 HE2 0.05 0.18 0.25 -0.04 2.99 3.42 2d8nA1 LYS 194 HE3 0.03 -0.01 0.05 -0.04 2.99 3.02 2d8nA1 GLU 195 H 0.02 0.13 0.02 -0.55 8.60 8.23 2d8nA1 GLU 195 HA 0.01 0.13 0.61 -0.75 4.29 4.28 2d8nA1 GLU 195 HB2 0.01 -0.16 0.18 -0.04 2.09 2.08 2d8nA1 GLU 195 HB3 0.02 0.04 0.06 -0.04 1.99 2.06 2d8nA1 GLU 195 HG2 0.01 0.03 -0.14 -0.04 2.34 2.20 2d8nA1 GLU 195 HG3 0.03 0.04 0.00 -0.04 2.34 2.37 2d8nA1 LYS 196 H 0.00 0.12 0.03 -0.55 8.42 8.02 2d8nA1 LYS 196 HA -0.01 0.01 0.17 -0.75 4.32 3.74 2d8nA1 LYS 196 HB2 -0.02 -0.04 -0.18 -0.04 1.87 1.58 2d8nA1 LYS 196 HB3 -0.01 0.46 0.18 -0.04 1.79 2.38 2d8nA1 LYS 196 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.46 2d8nA1 LYS 196 HG3 -0.03 -0.06 0.02 -0.04 1.46 1.35 2d8nA1 LYS 196 HD2 -0.05 -0.00 -0.03 -0.04 1.69 1.57 2d8nA1 LYS 196 HD3 -0.02 0.08 0.00 -0.04 1.68 1.70 2d8nA1 LYS 196 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.90 2d8nA1 LYS 196 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95