============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 3 0.840 13.752 45.929 -8.020 -99.200 -91.000 TYR 4 0.840 13.981 40.781 -12.812 -99.200 -91.000 TYR 6 0.840 20.217 48.198 -19.352 -99.200 -91.000 TYR 14 0.840 22.704 57.043 -19.947 -99.200 -91.000 HIS 23 0.900 21.092 65.463 -22.674 -99.200 -91.000 HIS 24 0.900 22.320 67.618 -26.223 -99.200 -91.000 PHE 28 1.000 34.769 68.346 -22.513 -99.200 -91.000 PHE 47 1.000 34.835 73.077 -1.915 -99.200 -91.000 HIS 60 0.900 28.858 81.330 -5.969 -99.200 -91.000 PHE 64 1.000 24.190 74.648 -4.438 -99.200 -91.000 PHE 86 1.000 26.519 66.189 6.206 -99.200 -91.000 TYR 89 0.840 26.866 57.046 -3.882 -99.200 -91.000 TYR 98 0.840 28.136 76.027 -7.375 -99.200 -91.000 TYR 102 0.840 24.233 79.222 -7.355 -99.200 -91.000 PHE 121 1.000 18.487 93.927 -7.479 -99.200 -91.000 HIS 122 0.900 26.106 88.284 -6.226 -99.200 -91.000 PHE 123 1.000 19.820 89.773 -13.175 -99.200 -91.000 HIS 137 0.900 16.021 78.797 -7.491 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d74B1 ILE 3 HA -0.07 -0.13 0.22 -0.75 4.18 3.44 2d74B1 ILE 3 HB -0.06 -0.02 0.02 -0.04 1.89 1.79 2d74B1 ILE 3 HG12 -0.12 0.01 -0.28 -0.04 1.49 1.06 2d74B1 ILE 3 HG13 -0.08 -0.01 -0.17 -0.04 1.21 0.92 2d74B1 ILE 3 HG23 -0.08 0.00 0.01 -0.04 0.93 0.82 2d74B1 ILE 3 HD13 -0.06 -0.01 -0.20 -0.04 0.88 0.57 2d74B1 ASP 4 H -0.09 0.05 0.09 -0.55 8.40 7.91 2d74B1 ASP 4 HA -0.41 0.12 0.46 -0.75 4.63 4.05 2d74B1 ASP 4 HB2 0.10 -0.07 0.08 -0.04 2.71 2.78 2d74B1 ASP 4 HB3 -0.01 0.09 0.12 -0.04 2.70 2.86 2d74B1 TYR 5 H -0.51 0.17 0.17 -0.55 8.29 7.56 2d74B1 TYR 5 HA -0.10 0.17 0.35 -0.75 4.56 4.24 2d74B1 TYR 5 HB2 -0.43 -0.00 -0.02 -0.04 3.06 2.56 2d74B1 TYR 5 HB3 -0.19 0.04 0.12 -0.04 2.98 2.91 2d74B1 TYR 5 HD2 -0.06 -0.01 0.05 -0.04 7.15 7.09 2d74B1 TYR 5 HE2 -0.01 0.01 0.02 -0.04 6.85 6.83 2d74B1 TYR 6 H 0.15 -0.00 -0.55 -0.55 8.29 7.34 2d74B1 TYR 6 HA 0.10 0.23 0.75 -0.75 4.56 4.89 2d74B1 TYR 6 HB2 0.06 -0.03 0.01 -0.04 3.06 3.06 2d74B1 TYR 6 HB3 0.05 0.02 0.09 -0.04 2.98 3.11 2d74B1 TYR 6 HD2 0.09 -0.02 0.00 -0.04 7.15 7.19 2d74B1 TYR 6 HE2 0.06 0.01 -0.02 -0.04 6.85 6.86 2d74B1 ASP 7 H 0.06 0.45 -0.34 -0.55 8.40 8.03 2d74B1 ASP 7 HA 0.10 0.15 0.79 -0.75 4.63 4.92 2d74B1 ASP 7 HB2 0.05 0.01 0.03 -0.04 2.71 2.76 2d74B1 ASP 7 HB3 0.01 0.14 0.17 -0.04 2.70 2.98 2d74B1 TYR 8 H 0.21 0.35 -0.14 -0.55 8.29 8.16 2d74B1 TYR 8 HA -0.00 0.12 0.27 -0.75 4.56 4.20 2d74B1 TYR 8 HB2 0.02 0.08 0.05 -0.04 3.06 3.17 2d74B1 TYR 8 HB3 0.02 -0.04 0.08 -0.04 2.98 3.00 2d74B1 TYR 8 HD2 0.01 -0.01 -0.16 -0.04 7.15 6.94 2d74B1 TYR 8 HE2 0.00 0.02 -0.06 -0.04 6.85 6.78 2d74B1 GLU 9 H 0.17 0.09 -0.21 -0.55 8.60 8.11 2d74B1 GLU 9 HA 0.07 0.11 0.37 -0.75 4.29 4.09 2d74B1 GLU 9 HB2 0.08 -0.04 0.09 -0.04 2.09 2.19 2d74B1 GLU 9 HB3 0.05 0.06 -0.03 -0.04 1.99 2.02 2d74B1 GLU 9 HG2 0.17 -0.01 0.03 -0.04 2.34 2.48 2d74B1 GLU 9 HG3 0.08 0.04 0.02 -0.04 2.34 2.44 2d74B1 LYS 10 H 0.01 0.13 -0.10 -0.55 8.42 7.91 2d74B1 LYS 10 HA -0.02 0.03 0.41 -0.75 4.32 4.00 2d74B1 LYS 10 HB2 -0.02 0.08 0.10 -0.04 1.87 1.99 2d74B1 LYS 10 HB3 -0.03 0.05 -0.01 -0.04 1.79 1.75 2d74B1 LYS 10 HG2 -0.00 0.01 0.05 -0.04 1.46 1.48 2d74B1 LYS 10 HG3 0.00 -0.05 0.06 -0.04 1.46 1.43 2d74B1 LYS 10 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.66 2d74B1 LYS 10 HD3 -0.01 0.04 0.02 -0.04 1.68 1.68 2d74B1 LYS 10 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2d74B1 LYS 10 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 2d74B1 LEU 11 H -0.09 0.38 -0.37 -0.55 8.37 7.74 2d74B1 LEU 11 HA -0.11 0.02 0.34 -0.75 4.35 3.84 2d74B1 LEU 11 HB2 -0.21 0.07 0.09 -0.04 1.64 1.55 2d74B1 LEU 11 HB3 -0.18 -0.03 -0.03 -0.04 1.64 1.35 2d74B1 LEU 11 HG -0.07 0.09 -0.12 -0.04 1.64 1.50 2d74B1 LEU 11 HD13 -0.02 -0.06 -0.14 -0.04 0.93 0.67 2d74B1 LEU 11 HD23 -0.08 -0.00 -0.08 -0.04 0.89 0.68 2d74B1 LEU 12 H -0.25 0.44 -0.33 -0.55 8.37 7.69 2d74B1 LEU 12 HA -0.38 0.09 0.55 -0.75 4.35 3.85 2d74B1 LEU 12 HB2 -0.58 0.07 0.10 -0.04 1.64 1.19 2d74B1 LEU 12 HB3 -0.07 0.03 0.12 -0.04 1.64 1.68 2d74B1 LEU 12 HG 0.00 0.00 -0.06 -0.04 1.64 1.54 2d74B1 LEU 12 HD13 -0.37 -0.00 -0.01 -0.04 0.93 0.51 2d74B1 LEU 12 HD23 0.25 -0.02 -0.04 -0.04 0.89 1.04 2d74B1 GLU 13 H -0.03 0.41 0.06 -0.55 8.60 8.49 2d74B1 GLU 13 HA 0.20 0.10 0.48 -0.75 4.29 4.32 2d74B1 GLU 13 HB2 0.05 -0.01 0.11 -0.04 2.09 2.21 2d74B1 GLU 13 HB3 0.02 0.05 0.10 -0.04 1.99 2.12 2d74B1 GLU 13 HG2 0.06 -0.04 -0.01 -0.04 2.34 2.31 2d74B1 GLU 13 HG3 0.06 0.01 0.05 -0.04 2.34 2.42 2d74B1 LYS 14 H -0.05 0.56 -0.14 -0.55 8.42 8.24 2d74B1 LYS 14 HA -0.02 0.03 0.47 -0.75 4.32 4.04 2d74B1 LYS 14 HB2 -0.04 0.03 0.10 -0.04 1.87 1.91 2d74B1 LYS 14 HB3 -0.08 0.10 0.01 -0.04 1.79 1.78 2d74B1 LYS 14 HG2 -0.04 -0.03 0.12 -0.04 1.46 1.47 2d74B1 LYS 14 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.41 2d74B1 LYS 14 HD2 -0.05 -0.00 -0.03 -0.04 1.69 1.57 2d74B1 LYS 14 HD3 -0.06 0.04 -0.06 -0.04 1.68 1.55 2d74B1 LYS 14 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2d74B1 LYS 14 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 2d74B1 ALA 15 H -0.14 0.12 -1.01 -0.55 8.40 6.82 2d74B1 ALA 15 HA -0.15 0.05 0.63 -0.75 4.34 4.12 2d74B1 ALA 15 HB3 -0.32 0.05 0.20 -0.04 1.41 1.30 2d74B1 TYR 16 H 0.01 0.30 -0.37 -0.55 8.29 7.68 2d74B1 TYR 16 HA -0.05 0.19 0.99 -0.75 4.56 4.93 2d74B1 TYR 16 HB2 -0.06 0.04 0.16 -0.04 3.06 3.15 2d74B1 TYR 16 HB3 -0.10 0.02 0.04 -0.04 2.98 2.90 2d74B1 TYR 16 HD2 -0.06 -0.02 -0.02 -0.04 7.15 7.01 2d74B1 TYR 16 HE2 -0.03 -0.06 -0.05 -0.04 6.85 6.68 2d74B1 GLN 17 H 0.05 0.26 0.06 -0.55 8.47 8.29 2d74B1 GLN 17 HA 0.04 0.14 0.47 -0.75 4.36 4.26 2d74B1 GLN 17 HB2 0.04 0.06 0.14 -0.04 2.15 2.35 2d74B1 GLN 17 HB3 0.02 0.01 0.02 -0.04 2.02 2.03 2d74B1 GLN 17 HG2 0.04 0.05 0.13 -0.04 2.40 2.57 2d74B1 GLN 17 HG3 0.04 -0.04 0.03 -0.04 2.39 2.39 2d74B1 GLN 17 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 2d74B1 GLN 17 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.66 2d74B1 GLU 18 H -0.00 0.09 -0.41 -0.55 8.60 7.73 2d74B1 GLU 18 HA 0.01 0.10 0.54 -0.75 4.29 4.19 2d74B1 GLU 18 HB2 -0.03 0.03 -0.09 -0.04 2.09 1.95 2d74B1 GLU 18 HB3 -0.02 -0.06 -0.00 -0.04 1.99 1.88 2d74B1 GLU 18 HG2 -0.01 -0.02 -0.04 -0.04 2.34 2.22 2d74B1 GLU 18 HG3 -0.02 0.03 -0.04 -0.04 2.34 2.27 2d74B1 LEU 19 H 0.02 -0.00 -0.65 -0.55 8.37 7.20 2d74B1 LEU 19 HA 0.03 -0.02 0.41 -0.75 4.35 4.01 2d74B1 LEU 19 HB2 0.08 0.48 0.26 -0.04 1.64 2.43 2d74B1 LEU 19 HB3 0.06 -0.02 0.00 -0.04 1.64 1.64 2d74B1 LEU 19 HG 0.13 -0.00 0.25 -0.04 1.64 1.98 2d74B1 LEU 19 HD13 0.06 -0.02 0.02 -0.04 0.93 0.95 2d74B1 LEU 19 HD23 -0.04 -0.07 -0.08 -0.04 0.89 0.66 2d74B1 PRO 20 HA 0.04 0.08 0.31 -0.51 4.44 4.36 2d74B1 PRO 20 HB2 0.04 -0.06 -0.06 -0.04 2.28 2.16 2d74B1 PRO 20 HB3 0.04 -0.03 0.08 -0.04 2.02 2.07 2d74B1 PRO 20 HG2 0.05 0.00 0.04 -0.04 2.03 2.07 2d74B1 PRO 20 HG3 0.05 0.08 0.10 -0.04 2.03 2.21 2d74B1 PRO 20 HD2 0.04 0.06 0.15 -0.04 3.68 3.89 2d74B1 PRO 20 HD3 0.04 0.22 0.27 -0.04 3.65 4.14 2d74B1 GLU 21 H 0.03 0.12 0.12 -0.55 8.60 8.33 2d74B1 GLU 21 HA 0.05 0.14 0.52 -0.75 4.29 4.24 2d74B1 GLU 21 HB2 0.01 -0.13 0.15 -0.04 2.09 2.08 2d74B1 GLU 21 HB3 0.02 0.06 -0.01 -0.04 1.99 2.02 2d74B1 GLU 21 HG2 0.02 0.01 0.04 -0.04 2.34 2.38 2d74B1 GLU 21 HG3 0.00 0.04 -0.08 -0.04 2.34 2.26 2d74B1 ASN 22 H 0.01 0.05 0.05 -0.55 8.53 8.09 2d74B1 ASN 22 HA -0.03 -0.11 0.47 -0.75 4.76 4.34 2d74B1 ASN 22 HB2 -0.04 0.64 0.03 -0.04 2.88 3.47 2d74B1 ASN 22 HB3 -0.02 -0.12 0.09 -0.04 2.79 2.70 2d74B1 ASN 22 HD21 0.04 0.03 -0.11 -0.04 7.03 6.95 2d74B1 ASN 22 HD22 0.02 -0.07 -0.02 -0.04 7.74 7.63 2d74B1 VAL 23 H 0.04 -0.15 -0.99 -0.55 8.24 6.59 2d74B1 VAL 23 HA 0.08 0.20 0.93 -0.75 4.13 4.58 2d74B1 VAL 23 HB 0.07 -0.01 -0.01 -0.04 2.12 2.13 2d74B1 VAL 23 HG13 0.05 -0.03 -0.16 -0.04 0.97 0.78 2d74B1 VAL 23 HG23 0.05 0.01 -0.23 -0.04 0.95 0.74 2d74B1 LYS 24 H 0.02 0.38 -0.03 -0.55 8.42 8.24 2d74B1 LYS 24 HA -0.07 -0.08 0.35 -0.75 4.32 3.77 2d74B1 LYS 24 HB2 -0.01 0.52 0.09 -0.04 1.87 2.44 2d74B1 LYS 24 HB3 -0.01 -0.24 0.25 -0.04 1.79 1.75 2d74B1 LYS 24 HG2 -0.52 -0.14 -0.21 -0.04 1.46 0.55 2d74B1 LYS 24 HG3 -0.09 0.20 0.06 -0.04 1.46 1.59 2d74B1 LYS 24 HD2 0.11 -0.14 -0.06 -0.04 1.69 1.56 2d74B1 LYS 24 HD3 -0.03 -0.14 -0.06 -0.04 1.68 1.40 2d74B1 LYS 24 HE2 0.06 -0.14 -0.01 -0.04 2.99 2.86 2d74B1 LYS 24 HE3 0.02 0.33 0.00 -0.04 2.99 3.30 2d74B1 HIS 25 H 0.08 0.27 -0.01 -0.55 8.41 8.20 2d74B1 HIS 25 HA -0.08 0.29 1.11 -0.75 4.63 5.20 2d74B1 HIS 25 HB2 0.12 0.02 0.01 -0.04 3.26 3.36 2d74B1 HIS 25 HB3 0.54 -0.14 0.03 -0.04 3.20 3.58 2d74B1 HIS 25 HD2 0.06 0.01 -0.06 -0.04 6.97 6.94 2d74B1 HIS 25 HE1 -0.04 -0.04 -0.01 -0.04 7.75 7.62 2d74B1 HIS 26 H -0.14 0.07 0.07 -0.55 8.41 7.86 2d74B1 HIS 26 HA 0.06 0.03 0.30 -0.75 4.63 4.27 2d74B1 HIS 26 HB2 0.01 -0.10 0.09 -0.04 3.26 3.22 2d74B1 HIS 26 HB3 0.02 0.01 0.04 -0.04 3.20 3.22 2d74B1 HIS 26 HD2 -0.01 -0.00 0.03 -0.04 6.97 6.94 2d74B1 HIS 26 HE1 -0.88 0.03 0.03 -0.04 7.75 6.88 2d74B1 LYS 27 H 0.15 0.01 -0.13 -0.55 8.42 7.89 2d74B1 LYS 27 HA 0.04 0.02 0.58 -0.75 4.32 4.21 2d74B1 LYS 27 HB2 -0.02 -0.02 -0.03 -0.04 1.87 1.76 2d74B1 LYS 27 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 2d74B1 LYS 27 HG2 0.00 0.02 -0.03 -0.04 1.46 1.42 2d74B1 LYS 27 HG3 -0.02 -0.15 -0.41 -0.04 1.46 0.84 2d74B1 LYS 27 HD2 0.09 -0.01 -0.08 -0.04 1.69 1.65 2d74B1 LYS 27 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 2d74B1 LYS 27 HE2 -0.04 0.17 0.11 -0.04 2.99 3.19 2d74B1 LYS 27 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.95 2d74B1 SER 28 H 0.01 0.12 0.15 -0.55 8.46 8.19 2d74B1 SER 28 HA -0.04 0.19 1.10 -0.75 4.49 4.99 2d74B1 SER 28 HB2 0.33 -0.22 0.13 -0.04 3.95 4.16 2d74B1 SER 28 HB3 0.21 0.19 0.04 -0.04 3.93 4.33 2d74B1 ARG 29 H -0.17 0.07 0.15 -0.55 8.46 7.95 2d74B1 ARG 29 HA -0.56 0.04 0.61 -0.75 4.34 3.67 2d74B1 ARG 29 HB2 -0.16 0.00 0.18 -0.04 1.90 1.88 2d74B1 ARG 29 HB3 -0.12 -0.08 0.16 -0.04 1.80 1.72 2d74B1 ARG 29 HG2 -0.11 -0.21 -0.09 -0.04 1.67 1.22 2d74B1 ARG 29 HG3 -0.12 0.09 0.09 -0.04 1.67 1.68 2d74B1 ARG 29 HD2 -0.03 -0.13 -0.16 -0.04 3.22 2.87 2d74B1 ARG 29 HD3 -0.03 0.34 -0.06 -0.04 3.22 3.43 2d74B1 PHE 30 H -0.51 0.01 0.15 -0.55 8.34 7.43 2d74B1 PHE 30 HA 0.02 0.31 0.88 -0.75 4.62 5.08 2d74B1 PHE 30 HB2 0.01 -0.06 -0.01 -0.04 3.15 3.04 2d74B1 PHE 30 HB3 0.01 0.13 -0.01 -0.04 3.06 3.15 2d74B1 PHE 30 HD2 0.01 -0.02 0.02 -0.04 7.28 7.24 2d74B1 PHE 30 HE2 0.01 -0.07 0.07 -0.04 7.38 7.35 2d74B1 PHE 30 HZ 0.01 -0.08 0.06 -0.04 7.32 7.27 2d74B1 GLU 31 H 0.12 -0.01 0.08 -0.55 8.60 8.24 2d74B1 GLU 31 HA 0.12 0.14 0.36 -0.75 4.29 4.16 2d74B1 GLU 31 HB2 0.06 0.08 0.12 -0.04 2.09 2.30 2d74B1 GLU 31 HB3 0.10 -0.00 0.13 -0.04 1.99 2.18 2d74B1 GLU 31 HG2 0.31 -0.15 0.15 -0.04 2.34 2.61 2d74B1 GLU 31 HG3 0.05 0.07 0.12 -0.04 2.34 2.54 2d74B1 VAL 32 H 0.06 0.10 -0.75 -0.55 8.24 7.10 2d74B1 VAL 32 HA 0.02 0.18 0.55 -0.75 4.13 4.13 2d74B1 VAL 32 HB 0.03 0.00 -0.14 -0.04 2.12 1.97 2d74B1 VAL 32 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 2d74B1 VAL 32 HG23 0.04 -0.02 -0.11 -0.04 0.95 0.82 2d74B1 PRO 33 HA 0.04 0.06 0.62 -0.51 4.44 4.64 2d74B1 PRO 33 HB2 0.03 0.01 -0.02 -0.04 2.28 2.25 2d74B1 PRO 33 HB3 0.03 0.03 0.02 -0.04 2.02 2.06 2d74B1 PRO 33 HG2 0.02 -0.05 0.02 -0.04 2.03 1.98 2d74B1 PRO 33 HG3 0.02 0.00 0.03 -0.04 2.03 2.03 2d74B1 PRO 33 HD2 0.01 0.00 0.13 -0.04 3.68 3.79 2d74B1 PRO 33 HD3 0.03 0.55 0.29 -0.04 3.65 4.48 2d74B1 GLY 34 H 0.04 0.10 0.09 -0.55 8.43 8.10 2d74B1 GLY 34 HA2 0.05 0.03 0.22 -0.51 4.01 3.80 2d74B1 GLY 34 HA3 0.05 0.04 0.29 -0.51 4.01 3.87 2d74B1 ALA 35 H 0.05 0.09 0.10 -0.55 8.40 8.09 2d74B1 ALA 35 HA 0.05 -0.00 0.37 -0.75 4.34 4.00 2d74B1 ALA 35 HB3 0.04 -0.00 0.01 -0.04 1.41 1.42 2d74B1 LEU 36 H 0.03 0.13 0.16 -0.55 8.37 8.15 2d74B1 LEU 36 HA 0.00 0.18 0.77 -0.75 4.35 4.55 2d74B1 LEU 36 HB2 0.02 0.16 0.01 -0.04 1.64 1.79 2d74B1 LEU 36 HB3 0.03 -0.18 0.20 -0.04 1.64 1.65 2d74B1 LEU 36 HG 0.01 0.08 -0.02 -0.04 1.64 1.66 2d74B1 LEU 36 HD13 0.02 0.02 -0.08 -0.04 0.93 0.85 2d74B1 LEU 36 HD23 0.01 -0.07 -0.40 -0.04 0.89 0.38 2d74B1 VAL 37 H -0.02 0.26 0.12 -0.55 8.24 8.05 2d74B1 VAL 37 HA 0.00 0.28 1.21 -0.75 4.13 4.87 2d74B1 VAL 37 HB -0.04 -0.01 0.06 -0.04 2.12 2.09 2d74B1 VAL 37 HG13 0.01 0.03 -0.17 -0.04 0.97 0.80 2d74B1 VAL 37 HG23 -0.01 -0.01 -0.21 -0.04 0.95 0.68 2d74B1 THR 38 H -0.00 0.62 0.33 -0.55 8.28 8.68 2d74B1 THR 38 HA -0.01 0.17 0.93 -0.75 4.39 4.72 2d74B1 THR 38 HB -0.00 -0.00 0.22 -0.04 4.32 4.49 2d74B1 THR 38 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.05 2d74B1 ILE 39 H -0.02 0.20 0.06 -0.55 8.25 7.95 2d74B1 ILE 39 HA -0.01 0.29 1.04 -0.75 4.18 4.75 2d74B1 ILE 39 HB -0.03 -0.02 0.16 -0.04 1.89 1.97 2d74B1 ILE 39 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.38 2d74B1 ILE 39 HG13 -0.01 -0.07 -0.12 -0.04 1.21 0.97 2d74B1 ILE 39 HG23 -0.05 0.03 -0.22 -0.04 0.93 0.65 2d74B1 ILE 39 HD13 -0.03 0.09 -0.22 -0.04 0.88 0.68 2d74B1 GLU 40 H -0.01 0.55 0.21 -0.55 8.60 8.80 2d74B1 GLU 40 HA -0.01 0.09 0.80 -0.75 4.29 4.41 2d74B1 GLU 40 HB2 -0.01 -0.02 -0.05 -0.04 2.09 1.97 2d74B1 GLU 40 HB3 -0.01 0.01 0.06 -0.04 1.99 2.02 2d74B1 GLU 40 HG2 -0.01 -0.02 -0.11 -0.04 2.34 2.16 2d74B1 GLU 40 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 2d74B1 GLY 41 H -0.02 0.13 0.14 -0.55 8.43 8.14 2d74B1 GLY 41 HA2 -0.02 0.03 0.35 -0.51 4.01 3.86 2d74B1 GLY 41 HA3 -0.02 0.00 0.45 -0.51 4.01 3.93 2d74B1 ASN 42 H -0.02 0.10 0.17 -0.55 8.53 8.23 2d74B1 ASN 42 HA -0.05 0.17 0.78 -0.75 4.76 4.91 2d74B1 ASN 42 HB2 -0.03 -0.01 0.12 -0.04 2.88 2.92 2d74B1 ASN 42 HB3 -0.05 0.02 0.18 -0.04 2.79 2.91 2d74B1 ASN 42 HD21 -0.04 -0.03 -0.10 -0.04 7.03 6.83 2d74B1 ASN 42 HD22 -0.05 0.05 -0.05 -0.04 7.74 7.65 2d74B1 LYS 43 H -0.02 0.67 -0.23 -0.55 8.42 8.28 2d74B1 LYS 43 HA -0.00 0.28 0.86 -0.75 4.32 4.70 2d74B1 LYS 43 HB2 0.00 0.15 0.15 -0.04 1.87 2.13 2d74B1 LYS 43 HB3 -0.01 -0.14 -0.08 -0.04 1.79 1.52 2d74B1 LYS 43 HG2 -0.01 -0.09 -0.04 -0.04 1.46 1.28 2d74B1 LYS 43 HG3 -0.00 0.08 -0.34 -0.04 1.46 1.15 2d74B1 LYS 43 HD2 -0.01 -0.07 -0.07 -0.04 1.69 1.50 2d74B1 LYS 43 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 2d74B1 LYS 43 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2d74B1 LYS 43 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.85 2d74B1 THR 44 H 0.07 0.36 0.27 -0.55 8.28 8.43 2d74B1 THR 44 HA 0.03 0.10 0.89 -0.75 4.39 4.65 2d74B1 THR 44 HB 0.23 -0.09 0.03 -0.04 4.32 4.44 2d74B1 THR 44 HG23 0.10 -0.01 -0.11 -0.04 1.22 1.16 2d74B1 ILE 45 H 0.01 0.37 0.28 -0.55 8.25 8.35 2d74B1 ILE 45 HA -0.03 0.38 1.10 -0.75 4.18 4.87 2d74B1 ILE 45 HB -0.01 0.02 -0.04 -0.04 1.89 1.82 2d74B1 ILE 45 HG12 -0.01 -0.14 -0.43 -0.04 1.49 0.86 2d74B1 ILE 45 HG13 -0.03 0.18 -0.07 -0.04 1.21 1.25 2d74B1 ILE 45 HG23 -0.01 0.09 0.17 -0.04 0.93 1.15 2d74B1 ILE 45 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 2d74B1 ILE 46 H -0.07 0.40 0.24 -0.55 8.25 8.27 2d74B1 ILE 46 HA 0.01 0.46 1.10 -0.75 4.18 4.99 2d74B1 ILE 46 HB 0.03 0.05 0.11 -0.04 1.89 2.04 2d74B1 ILE 46 HG12 0.02 -0.08 0.19 -0.04 1.49 1.58 2d74B1 ILE 46 HG13 0.15 -0.07 -0.01 -0.04 1.21 1.24 2d74B1 ILE 46 HG23 -0.07 0.02 -0.03 -0.04 0.93 0.81 2d74B1 ILE 46 HD13 0.21 0.02 -0.03 -0.04 0.88 1.04 2d74B1 GLU 47 H 0.02 0.38 0.15 -0.55 8.60 8.60 2d74B1 GLU 47 HA 0.04 0.06 1.01 -0.75 4.29 4.64 2d74B1 GLU 47 HB2 0.02 0.08 0.18 -0.04 2.09 2.33 2d74B1 GLU 47 HB3 0.01 -0.00 0.06 -0.04 1.99 2.02 2d74B1 GLU 47 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 2d74B1 GLU 47 HG3 0.02 0.02 -0.01 -0.04 2.34 2.32 2d74B1 ASN 48 H 0.07 0.05 -0.09 -0.55 8.53 8.02 2d74B1 ASN 48 HA 0.05 0.27 0.89 -0.75 4.76 5.22 2d74B1 ASN 48 HB2 0.04 -0.01 0.07 -0.04 2.88 2.94 2d74B1 ASN 48 HB3 0.06 -0.05 0.06 -0.04 2.79 2.81 2d74B1 ASN 48 HD21 0.03 -0.02 -0.10 -0.04 7.03 6.90 2d74B1 ASN 48 HD22 0.03 0.34 -0.05 -0.04 7.74 8.02 2d74B1 PHE 49 H 0.20 0.11 -0.25 -0.55 8.34 7.85 2d74B1 PHE 49 HA -0.02 0.02 0.26 -0.75 4.62 4.13 2d74B1 PHE 49 HB2 -0.02 0.14 -0.02 -0.04 3.15 3.22 2d74B1 PHE 49 HB3 -0.01 -0.03 -0.18 -0.04 3.06 2.79 2d74B1 PHE 49 HD2 -0.03 -0.02 -0.09 -0.04 7.28 7.10 2d74B1 PHE 49 HE2 -0.06 0.03 -0.10 -0.04 7.38 7.21 2d74B1 PHE 49 HZ -0.08 -0.15 -0.15 -0.04 7.32 6.90 2d74B1 LYS 50 H 0.13 0.31 -0.19 -0.55 8.42 8.11 2d74B1 LYS 50 HA -0.11 -0.02 0.32 -0.75 4.32 3.75 2d74B1 LYS 50 HB2 -0.00 0.01 0.05 -0.04 1.87 1.89 2d74B1 LYS 50 HB3 0.05 -0.10 0.15 -0.04 1.79 1.85 2d74B1 LYS 50 HG2 0.03 0.13 0.03 -0.04 1.46 1.60 2d74B1 LYS 50 HG3 0.00 0.13 -0.24 -0.04 1.46 1.31 2d74B1 LYS 50 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 2d74B1 LYS 50 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 2d74B1 LYS 50 HE2 -0.01 -0.05 -0.13 -0.04 2.99 2.76 2d74B1 LYS 50 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 2d74B1 ASP 51 H 0.00 0.27 -0.33 -0.55 8.40 7.79 2d74B1 ASP 51 HA -0.02 0.02 0.40 -0.75 4.63 4.28 2d74B1 ASP 51 HB2 0.01 0.25 0.20 -0.04 2.71 3.12 2d74B1 ASP 51 HB3 0.01 0.03 0.04 -0.04 2.70 2.74 2d74B1 ILE 52 H -0.05 0.32 -0.09 -0.55 8.25 7.87 2d74B1 ILE 52 HA -0.03 0.09 0.37 -0.75 4.18 3.85 2d74B1 ILE 52 HB -0.16 0.05 0.16 -0.04 1.89 1.90 2d74B1 ILE 52 HG12 0.03 -0.13 -0.09 -0.04 1.49 1.26 2d74B1 ILE 52 HG13 0.01 0.15 -0.05 -0.04 1.21 1.28 2d74B1 ILE 52 HG23 -0.08 -0.02 -0.18 -0.04 0.93 0.61 2d74B1 ILE 52 HD13 0.03 -0.05 -0.24 -0.04 0.88 0.58 2d74B1 ALA 53 H -0.34 0.45 -0.02 -0.55 8.40 7.94 2d74B1 ALA 53 HA -0.16 0.00 0.32 -0.75 4.34 3.75 2d74B1 ALA 53 HB3 -0.34 0.02 -0.06 -0.04 1.41 0.99 2d74B1 ASP 54 H -0.10 0.79 -0.08 -0.55 8.40 8.46 2d74B1 ASP 54 HA -0.04 0.03 0.49 -0.75 4.63 4.36 2d74B1 ASP 54 HB2 -0.04 0.25 0.14 -0.04 2.71 3.02 2d74B1 ASP 54 HB3 -0.02 -0.04 0.07 -0.04 2.70 2.67 2d74B1 ALA 55 H -0.04 0.37 -0.50 -0.55 8.40 7.68 2d74B1 ALA 55 HA -0.00 0.06 0.72 -0.75 4.34 4.36 2d74B1 ALA 55 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 2d74B1 LEU 56 H -0.03 0.34 -0.04 -0.55 8.37 8.10 2d74B1 LEU 56 HA -0.01 0.07 0.59 -0.75 4.35 4.26 2d74B1 LEU 56 HB2 0.01 -0.00 0.10 -0.04 1.64 1.71 2d74B1 LEU 56 HB3 0.07 -0.03 0.06 -0.04 1.64 1.70 2d74B1 LEU 56 HG 0.00 0.05 -0.05 -0.04 1.64 1.60 2d74B1 LEU 56 HD13 0.02 -0.05 -0.24 -0.04 0.93 0.63 2d74B1 LEU 56 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 2d74B1 ASN 57 H -0.02 0.09 -0.40 -0.55 8.53 7.65 2d74B1 ASN 57 HA -0.02 -0.02 0.29 -0.75 4.76 4.25 2d74B1 ASN 57 HB2 -0.02 -0.01 -0.12 -0.04 2.88 2.68 2d74B1 ASN 57 HB3 -0.02 0.25 0.01 -0.04 2.79 2.99 2d74B1 ASN 57 HD21 -0.02 -0.10 0.08 -0.04 7.03 6.95 2d74B1 ASN 57 HD22 -0.03 0.16 0.14 -0.04 7.74 7.98 2d74B1 ARG 58 H -0.01 0.33 -0.13 -0.55 8.46 8.10 2d74B1 ARG 58 HA -0.02 0.14 0.78 -0.75 4.34 4.48 2d74B1 ARG 58 HB2 0.12 0.01 -0.09 -0.04 1.90 1.90 2d74B1 ARG 58 HB3 0.14 -0.07 -0.03 -0.04 1.80 1.80 2d74B1 ARG 58 HG2 0.11 0.03 -0.09 -0.04 1.67 1.68 2d74B1 ARG 58 HG3 -0.00 -0.14 0.04 -0.04 1.67 1.52 2d74B1 ARG 58 HD2 -0.05 -0.05 0.18 -0.04 3.22 3.27 2d74B1 ARG 58 HD3 -0.01 0.23 -0.33 -0.04 3.22 3.07 2d74B1 ASP 59 H -0.00 0.09 0.09 -0.55 8.40 8.03 2d74B1 ASP 59 HA -0.01 0.20 0.43 -0.75 4.63 4.50 2d74B1 ASP 59 HB2 0.11 -0.20 0.03 -0.04 2.71 2.61 2d74B1 ASP 59 HB3 0.04 -0.01 0.13 -0.04 2.70 2.82 2d74B1 PRO 60 HA -0.13 0.17 0.56 -0.51 4.44 4.52 2d74B1 PRO 60 HB2 0.07 -0.00 0.07 -0.04 2.28 2.38 2d74B1 PRO 60 HB3 0.04 0.03 0.07 -0.04 2.02 2.11 2d74B1 PRO 60 HG2 0.02 0.07 0.08 -0.04 2.03 2.16 2d74B1 PRO 60 HG3 -0.01 0.14 0.04 -0.04 2.03 2.16 2d74B1 PRO 60 HD2 0.03 -0.00 0.24 -0.04 3.68 3.91 2d74B1 PRO 60 HD3 0.01 0.23 0.22 -0.04 3.65 4.06 2d74B1 GLN 61 H 0.07 0.24 0.06 -0.55 8.47 8.30 2d74B1 GLN 61 HA 0.12 0.06 0.56 -0.75 4.36 4.36 2d74B1 GLN 61 HB2 0.07 0.05 0.07 -0.04 2.15 2.31 2d74B1 GLN 61 HB3 0.06 0.07 0.09 -0.04 2.02 2.20 2d74B1 GLN 61 HG2 0.06 -0.00 0.03 -0.04 2.40 2.45 2d74B1 GLN 61 HG3 0.07 -0.05 0.02 -0.04 2.39 2.39 2d74B1 GLN 61 HE21 0.03 0.05 0.02 -0.04 6.97 7.03 2d74B1 GLN 61 HE22 0.04 -0.04 0.02 -0.04 7.69 7.67 2d74B1 HIS 62 H 0.14 0.10 -0.60 -0.55 8.41 7.50 2d74B1 HIS 62 HA 0.04 0.17 0.48 -0.75 4.63 4.56 2d74B1 HIS 62 HB2 0.04 -0.03 0.03 -0.04 3.26 3.25 2d74B1 HIS 62 HB3 0.05 0.07 -0.06 -0.04 3.20 3.21 2d74B1 HIS 62 HD2 0.08 -0.00 0.02 -0.04 6.97 7.02 2d74B1 HIS 62 HE1 -0.60 0.07 -0.02 -0.04 7.75 7.16 2d74B1 LEU 63 H 0.04 0.19 -0.50 -0.55 8.37 7.56 2d74B1 LEU 63 HA -0.32 0.20 0.72 -0.75 4.35 4.20 2d74B1 LEU 63 HB2 -0.30 0.12 -0.03 -0.04 1.64 1.39 2d74B1 LEU 63 HB3 0.01 0.02 -0.04 -0.04 1.64 1.60 2d74B1 LEU 63 HG -1.04 0.02 -0.03 -0.04 1.64 0.54 2d74B1 LEU 63 HD13 -0.52 0.01 -0.12 -0.04 0.93 0.26 2d74B1 LEU 63 HD23 0.11 -0.03 -0.18 -0.04 0.89 0.75 2d74B1 LEU 64 H 0.24 0.28 0.02 -0.55 8.37 8.36 2d74B1 LEU 64 HA -0.04 0.03 0.30 -0.75 4.35 3.88 2d74B1 LEU 64 HB2 0.10 0.02 0.07 -0.04 1.64 1.78 2d74B1 LEU 64 HB3 0.04 0.06 0.04 -0.04 1.64 1.74 2d74B1 LEU 64 HG -0.03 0.03 -0.09 -0.04 1.64 1.50 2d74B1 LEU 64 HD13 -0.08 0.02 -0.10 -0.04 0.93 0.72 2d74B1 LEU 64 HD23 -0.22 -0.02 -0.29 -0.04 0.89 0.32 2d74B1 LYS 65 H 0.00 0.19 -0.65 -0.55 8.42 7.41 2d74B1 LYS 65 HA -0.03 0.08 0.41 -0.75 4.32 4.02 2d74B1 LYS 65 HB2 -0.06 0.07 0.00 -0.04 1.87 1.83 2d74B1 LYS 65 HB3 -0.04 0.04 -0.10 -0.04 1.79 1.65 2d74B1 LYS 65 HG2 -0.01 -0.09 -0.05 -0.04 1.46 1.27 2d74B1 LYS 65 HG3 0.01 0.10 0.04 -0.04 1.46 1.56 2d74B1 LYS 65 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2d74B1 LYS 65 HD3 0.00 0.02 -0.02 -0.04 1.68 1.63 2d74B1 LYS 65 HE2 -0.01 0.03 -0.07 -0.04 2.99 2.90 2d74B1 LYS 65 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2d74B1 PHE 66 H 0.02 0.29 -0.16 -0.55 8.34 7.92 2d74B1 PHE 66 HA -0.03 0.05 0.29 -0.75 4.62 4.17 2d74B1 PHE 66 HB2 -0.10 0.08 0.12 -0.04 3.15 3.21 2d74B1 PHE 66 HB3 -0.14 0.02 0.09 -0.04 3.06 2.99 2d74B1 PHE 66 HD2 0.16 -0.00 -0.11 -0.04 7.28 7.28 2d74B1 PHE 66 HE2 0.17 0.15 -0.06 -0.04 7.38 7.59 2d74B1 PHE 66 HZ 0.12 -0.01 -0.07 -0.04 7.32 7.31 2d74B1 LEU 67 H -0.02 0.32 -0.88 -0.55 8.37 7.25 2d74B1 LEU 67 HA -0.28 0.05 0.51 -0.75 4.35 3.88 2d74B1 LEU 67 HB2 -0.08 0.20 0.07 -0.04 1.64 1.79 2d74B1 LEU 67 HB3 -0.16 -0.08 -0.09 -0.04 1.64 1.27 2d74B1 LEU 67 HG 0.07 0.08 -0.14 -0.04 1.64 1.61 2d74B1 LEU 67 HD13 0.01 -0.04 -0.15 -0.04 0.93 0.71 2d74B1 LEU 67 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.67 2d74B1 LEU 68 H -0.11 0.53 0.13 -0.55 8.37 8.37 2d74B1 LEU 68 HA -0.14 -0.15 0.21 -0.75 4.35 3.52 2d74B1 LEU 68 HB2 -0.07 0.03 0.05 -0.04 1.64 1.62 2d74B1 LEU 68 HB3 -0.07 0.11 0.23 -0.04 1.64 1.87 2d74B1 LEU 68 HG -0.09 0.33 0.19 -0.04 1.64 2.02 2d74B1 LEU 68 HD13 -0.05 -0.02 0.04 -0.04 0.93 0.86 2d74B1 LEU 68 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.67 2d74B1 ARG 69 H -0.16 0.06 -1.27 -0.55 8.46 6.53 2d74B1 ARG 69 HA -0.07 0.07 0.71 -0.75 4.34 4.29 2d74B1 ARG 69 HB2 -0.05 -0.07 -0.03 -0.04 1.90 1.71 2d74B1 ARG 69 HB3 -0.16 0.09 0.04 -0.04 1.80 1.72 2d74B1 ARG 69 HG2 -0.09 0.04 -0.39 -0.04 1.67 1.19 2d74B1 ARG 69 HG3 -0.02 -0.05 -0.05 -0.04 1.67 1.51 2d74B1 ARG 69 HD2 0.06 -0.04 -0.05 -0.04 3.22 3.15 2d74B1 ARG 69 HD3 0.06 -0.04 -0.06 -0.04 3.22 3.14 2d74B1 GLU 70 H -0.34 0.37 0.17 -0.55 8.60 8.26 2d74B1 GLU 70 HA -0.15 0.00 0.46 -0.75 4.29 3.85 2d74B1 GLU 70 HB2 -0.42 0.02 0.20 -0.04 2.09 1.84 2d74B1 GLU 70 HB3 -0.21 -0.09 0.09 -0.04 1.99 1.73 2d74B1 GLU 70 HG2 -0.64 0.06 0.14 -0.04 2.34 1.86 2d74B1 GLU 70 HG3 -1.02 -0.06 0.08 -0.04 2.34 1.30 2d74B1 ILE 71 H -0.19 0.62 -0.27 -0.55 8.25 7.87 2d74B1 ILE 71 HA -0.11 0.09 0.68 -0.75 4.18 4.08 2d74B1 ILE 71 HB -0.27 0.08 -0.26 -0.04 1.89 1.40 2d74B1 ILE 71 HG12 -0.27 0.00 -0.11 -0.04 1.49 1.07 2d74B1 ILE 71 HG13 -0.21 0.03 -0.33 -0.04 1.21 0.66 2d74B1 ILE 71 HG23 -0.45 -0.05 -0.25 -0.04 0.93 0.13 2d74B1 ILE 71 HD13 -0.47 -0.04 -0.20 -0.04 0.88 0.13 2d74B1 ALA 72 H -0.02 0.09 -0.06 -0.55 8.40 7.87 2d74B1 ALA 72 HA -0.03 0.41 0.96 -0.75 4.34 4.92 2d74B1 ALA 72 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 2d74B1 THR 73 H -0.05 0.47 0.05 -0.55 8.28 8.20 2d74B1 THR 73 HA 0.07 0.17 0.59 -0.75 4.39 4.46 2d74B1 THR 73 HB 0.03 -0.07 -0.01 -0.04 4.32 4.23 2d74B1 THR 73 HG23 0.36 -0.02 0.03 -0.04 1.22 1.55 2d74B1 ALA 74 H 0.02 0.13 0.24 -0.55 8.40 8.25 2d74B1 ALA 74 HA -0.03 0.22 0.99 -0.75 4.34 4.76 2d74B1 ALA 74 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 2d74B1 GLY 75 H -0.05 0.26 0.24 -0.55 8.43 8.33 2d74B1 GLY 75 HA2 -0.05 0.33 1.03 -0.51 4.01 4.81 2d74B1 GLY 75 HA3 -0.09 -0.02 0.39 -0.51 4.01 3.78 2d74B1 THR 76 H -0.06 0.22 0.34 -0.55 8.28 8.23 2d74B1 THR 76 HA -0.04 0.17 0.92 -0.75 4.39 4.69 2d74B1 THR 76 HB -0.02 0.04 0.10 -0.04 4.32 4.40 2d74B1 THR 76 HG23 -0.02 -0.00 -0.04 -0.04 1.22 1.11 2d74B1 LEU 77 H -0.01 0.15 0.20 -0.55 8.37 8.16 2d74B1 LEU 77 HA -0.06 0.31 1.08 -0.75 4.35 4.93 2d74B1 LEU 77 HB2 0.09 0.00 0.12 -0.04 1.64 1.82 2d74B1 LEU 77 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 2d74B1 LEU 77 HG 0.05 -0.01 0.02 -0.04 1.64 1.67 2d74B1 LEU 77 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.84 2d74B1 LEU 77 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.86 2d74B1 GLU 78 H 0.03 0.49 0.29 -0.55 8.60 8.86 2d74B1 GLU 78 HA 0.02 0.08 0.49 -0.75 4.29 4.12 2d74B1 GLU 78 HB2 -0.00 0.07 -0.47 -0.04 2.09 1.64 2d74B1 GLU 78 HB3 0.00 0.00 -0.19 -0.04 1.99 1.77 2d74B1 GLU 78 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 2d74B1 GLU 78 HG3 0.01 -0.13 0.10 -0.04 2.34 2.28 2d74B1 GLY 79 H 0.02 0.18 0.11 -0.55 8.43 8.20 2d74B1 GLY 79 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 2d74B1 GLY 79 HA3 0.02 0.07 0.38 -0.51 4.01 3.97 2d74B1 ARG 80 H 0.05 -0.04 -0.23 -0.55 8.46 7.68 2d74B1 ARG 80 HA 0.09 -0.10 0.35 -0.75 4.34 3.93 2d74B1 ARG 80 HB2 0.04 0.16 0.21 -0.04 1.90 2.27 2d74B1 ARG 80 HB3 0.04 -0.11 0.13 -0.04 1.80 1.82 2d74B1 ARG 80 HG2 0.03 -0.23 -1.42 -0.04 1.67 0.01 2d74B1 ARG 80 HG3 0.02 0.07 -0.17 -0.04 1.67 1.55 2d74B1 ARG 80 HD2 0.03 -0.04 -0.00 -0.04 3.22 3.17 2d74B1 ARG 80 HD3 0.02 -0.02 -0.08 -0.04 3.22 3.10 2d74B1 ARG 81 H 0.06 0.85 0.18 -0.55 8.46 8.99 2d74B1 ARG 81 HA 0.07 0.06 0.95 -0.75 4.34 4.66 2d74B1 ARG 81 HB2 0.01 -0.08 0.13 -0.04 1.90 1.91 2d74B1 ARG 81 HB3 0.02 0.13 -0.13 -0.04 1.80 1.78 2d74B1 ARG 81 HG2 -0.00 -0.05 -0.29 -0.04 1.67 1.29 2d74B1 ARG 81 HG3 -0.02 -0.05 -0.29 -0.04 1.67 1.27 2d74B1 ARG 81 HD2 0.01 0.06 -0.18 -0.04 3.22 3.06 2d74B1 ARG 81 HD3 -0.01 -0.04 -0.18 -0.04 3.22 2.95 2d74B1 VAL 82 H -0.07 0.29 0.18 -0.55 8.24 8.09 2d74B1 VAL 82 HA -0.15 0.27 0.91 -0.75 4.13 4.40 2d74B1 VAL 82 HB -0.48 -0.02 0.07 -0.04 2.12 1.65 2d74B1 VAL 82 HG13 -0.33 -0.01 -0.28 -0.04 0.97 0.31 2d74B1 VAL 82 HG23 -0.87 0.02 -0.13 -0.04 0.95 -0.07 2d74B1 VAL 83 H -0.09 0.39 0.29 -0.55 8.24 8.28 2d74B1 VAL 83 HA -0.04 0.23 1.05 -0.75 4.13 4.62 2d74B1 VAL 83 HB -0.04 -0.07 0.20 -0.04 2.12 2.17 2d74B1 VAL 83 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.80 2d74B1 VAL 83 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 2d74B1 LEU 84 H -0.01 1.03 0.48 -0.55 8.37 9.33 2d74B1 LEU 84 HA -0.02 0.13 0.75 -0.75 4.35 4.46 2d74B1 LEU 84 HB2 0.05 0.09 0.05 -0.04 1.64 1.79 2d74B1 LEU 84 HB3 0.24 -0.10 -0.05 -0.04 1.64 1.69 2d74B1 LEU 84 HG -0.16 -0.02 -0.14 -0.04 1.64 1.27 2d74B1 LEU 84 HD13 -0.15 0.03 -0.28 -0.04 0.93 0.49 2d74B1 LEU 84 HD23 -0.22 -0.01 -0.17 -0.04 0.89 0.44 2d74B1 GLN 85 H 0.07 0.07 0.21 -0.55 8.47 8.27 2d74B1 GLN 85 HA 0.03 0.17 0.68 -0.75 4.36 4.49 2d74B1 GLN 85 HB2 0.04 -0.35 0.33 -0.04 2.15 2.14 2d74B1 GLN 85 HB3 0.04 0.04 0.13 -0.04 2.02 2.19 2d74B1 GLN 85 HG2 0.01 0.02 0.07 -0.04 2.40 2.46 2d74B1 GLN 85 HG3 0.01 -0.01 0.11 -0.04 2.39 2.46 2d74B1 GLN 85 HE21 -0.00 -0.01 0.04 -0.04 6.97 6.96 2d74B1 GLN 85 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 2d74B1 GLY 86 H 0.28 -0.06 -0.23 -0.55 8.43 7.87 2d74B1 GLY 86 HA2 -0.10 0.35 0.94 -0.51 4.01 4.69 2d74B1 GLY 86 HA3 -0.23 -0.03 0.33 -0.51 4.01 3.58 2d74B1 ARG 87 H -0.58 0.21 0.10 -0.55 8.46 7.64 2d74B1 ARG 87 HA -0.23 0.15 0.69 -0.75 4.34 4.20 2d74B1 ARG 87 HB2 -0.27 -0.00 0.09 -0.04 1.90 1.68 2d74B1 ARG 87 HB3 -0.18 -0.02 -0.10 -0.04 1.80 1.45 2d74B1 ARG 87 HG2 -0.13 0.07 -0.37 -0.04 1.67 1.20 2d74B1 ARG 87 HG3 -0.13 0.01 -0.09 -0.04 1.67 1.43 2d74B1 ARG 87 HD2 -0.08 -0.04 -0.06 -0.04 3.22 2.99 2d74B1 ARG 87 HD3 -0.08 -0.05 -0.10 -0.04 3.22 2.95 2d74B1 PHE 88 H -0.04 0.24 -0.02 -0.55 8.34 7.97 2d74B1 PHE 88 HA -0.01 0.13 0.76 -0.75 4.62 4.75 2d74B1 PHE 88 HB2 -0.03 -0.05 -0.07 -0.04 3.15 2.96 2d74B1 PHE 88 HB3 -0.02 0.01 -0.09 -0.04 3.06 2.92 2d74B1 PHE 88 HD2 -0.02 -0.01 -0.18 -0.04 7.28 7.03 2d74B1 PHE 88 HE2 -0.03 -0.10 -0.13 -0.04 7.38 7.08 2d74B1 PHE 88 HZ -0.03 0.09 -0.15 -0.04 7.32 7.19 2d74B1 THR 89 H 0.08 0.17 0.08 -0.55 8.28 8.07 2d74B1 THR 89 HA -0.02 0.18 0.40 -0.75 4.39 4.20 2d74B1 THR 89 HB -0.02 0.07 0.13 -0.04 4.32 4.46 2d74B1 THR 89 HG23 0.03 0.04 0.05 -0.04 1.22 1.30 2d74B1 PRO 90 HA -0.05 0.06 0.38 -0.51 4.44 4.32 2d74B1 PRO 90 HB2 -0.53 0.06 0.05 -0.04 2.28 1.82 2d74B1 PRO 90 HB3 -0.16 0.07 0.05 -0.04 2.02 1.94 2d74B1 PRO 90 HG2 -0.19 0.12 0.10 -0.04 2.03 2.03 2d74B1 PRO 90 HG3 -0.09 0.03 0.09 -0.04 2.03 2.01 2d74B1 PRO 90 HD2 -0.26 0.12 0.22 -0.04 3.68 3.72 2d74B1 PRO 90 HD3 -0.09 0.17 0.23 -0.04 3.65 3.92 2d74B1 TYR 91 H -0.18 0.11 -0.33 -0.55 8.29 7.34 2d74B1 TYR 91 HA 0.03 0.14 0.47 -0.75 4.56 4.45 2d74B1 TYR 91 HB2 0.03 -0.01 -0.02 -0.04 3.06 3.01 2d74B1 TYR 91 HB3 0.02 0.10 -0.01 -0.04 2.98 3.05 2d74B1 TYR 91 HD2 0.02 0.01 -0.05 -0.04 7.15 7.09 2d74B1 TYR 91 HE2 0.01 0.04 -0.02 -0.04 6.85 6.83 2d74B1 LEU 92 H 0.11 0.19 -0.28 -0.55 8.37 7.84 2d74B1 LEU 92 HA 0.10 0.14 0.41 -0.75 4.35 4.25 2d74B1 LEU 92 HB2 0.13 -0.08 0.10 -0.04 1.64 1.75 2d74B1 LEU 92 HB3 0.14 0.05 0.04 -0.04 1.64 1.83 2d74B1 LEU 92 HG 0.09 0.06 0.02 -0.04 1.64 1.76 2d74B1 LEU 92 HD13 0.28 -0.00 0.03 -0.04 0.93 1.20 2d74B1 LEU 92 HD23 -0.01 0.00 -0.24 -0.04 0.89 0.60 2d74B1 ILE 93 H 0.06 0.35 -0.22 -0.55 8.25 7.88 2d74B1 ILE 93 HA -0.01 0.08 0.36 -0.75 4.18 3.85 2d74B1 ILE 93 HB 0.02 0.07 0.02 -0.04 1.89 1.96 2d74B1 ILE 93 HG12 -0.11 0.01 -0.10 -0.04 1.49 1.25 2d74B1 ILE 93 HG13 -0.00 0.00 -0.13 -0.04 1.21 1.04 2d74B1 ILE 93 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.71 2d74B1 ILE 93 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.68 2d74B1 ALA 94 H 0.08 0.56 -0.14 -0.55 8.40 8.35 2d74B1 ALA 94 HA 0.08 -0.05 0.37 -0.75 4.34 3.99 2d74B1 ALA 94 HB3 0.16 0.02 0.11 -0.04 1.41 1.65 2d74B1 ASN 95 H 0.09 0.31 -0.74 -0.55 8.53 7.65 2d74B1 ASN 95 HA 0.08 0.10 0.52 -0.75 4.76 4.71 2d74B1 ASN 95 HB2 0.07 -0.01 0.09 -0.04 2.88 2.99 2d74B1 ASN 95 HB3 0.07 0.18 0.15 -0.04 2.79 3.16 2d74B1 ASN 95 HD21 0.05 -0.01 0.01 -0.04 7.03 7.04 2d74B1 ASN 95 HD22 0.05 0.02 0.08 -0.04 7.74 7.85 2d74B1 LYS 96 H 0.08 0.33 -0.16 -0.55 8.42 8.11 2d74B1 LYS 96 HA 0.16 0.14 0.64 -0.75 4.32 4.49 2d74B1 LYS 96 HB2 0.05 -0.01 0.09 -0.04 1.87 1.96 2d74B1 LYS 96 HB3 0.01 0.01 0.01 -0.04 1.79 1.77 2d74B1 LYS 96 HG2 0.01 0.25 0.06 -0.04 1.46 1.74 2d74B1 LYS 96 HG3 -0.09 -0.07 -0.08 -0.04 1.46 1.18 2d74B1 LYS 96 HD2 -0.11 0.06 -0.12 -0.04 1.69 1.49 2d74B1 LYS 96 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.57 2d74B1 LYS 96 HE2 0.00 0.01 -0.05 -0.04 2.99 2.92 2d74B1 LYS 96 HE3 0.03 -0.05 -0.19 -0.04 2.99 2.74 2d74B1 LEU 97 H 0.12 0.52 -0.02 -0.55 8.37 8.45 2d74B1 LEU 97 HA 0.18 0.01 0.35 -0.75 4.35 4.14 2d74B1 LEU 97 HB2 0.09 0.12 0.01 -0.04 1.64 1.81 2d74B1 LEU 97 HB3 0.08 -0.01 -0.02 -0.04 1.64 1.65 2d74B1 LEU 97 HG 0.09 0.28 0.02 -0.04 1.64 1.99 2d74B1 LEU 97 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.84 2d74B1 LEU 97 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.83 2d74B1 LYS 98 H 0.12 0.27 -0.55 -0.55 8.42 7.70 2d74B1 LYS 98 HA 0.08 -0.03 0.36 -0.75 4.32 3.97 2d74B1 LYS 98 HB2 0.07 0.07 0.11 -0.04 1.87 2.07 2d74B1 LYS 98 HB3 0.09 0.19 0.06 -0.04 1.79 2.09 2d74B1 LYS 98 HG2 0.05 -0.10 -0.22 -0.04 1.46 1.16 2d74B1 LYS 98 HG3 0.05 0.07 -0.06 -0.04 1.46 1.48 2d74B1 LYS 98 HD2 0.05 -0.00 0.01 -0.04 1.69 1.71 2d74B1 LYS 98 HD3 0.06 0.04 -0.07 -0.04 1.68 1.67 2d74B1 LYS 98 HE2 0.04 -0.07 -0.09 -0.04 2.99 2.82 2d74B1 LYS 98 HE3 0.03 0.14 -0.06 -0.04 2.99 3.06 2d74B1 LYS 99 H 0.19 0.28 -0.38 -0.55 8.42 7.95 2d74B1 LYS 99 HA 0.07 0.07 0.48 -0.75 4.32 4.19 2d74B1 LYS 99 HB2 0.48 0.12 0.17 -0.04 1.87 2.60 2d74B1 LYS 99 HB3 0.25 -0.03 0.04 -0.04 1.79 2.00 2d74B1 LYS 99 HG2 0.10 -0.03 0.03 -0.04 1.46 1.51 2d74B1 LYS 99 HG3 0.15 0.32 0.21 -0.04 1.46 2.10 2d74B1 LYS 99 HD2 0.12 -0.02 0.04 -0.04 1.69 1.78 2d74B1 LYS 99 HD3 0.12 -0.03 0.02 -0.04 1.68 1.75 2d74B1 LYS 99 HE2 0.06 -0.02 0.00 -0.04 2.99 2.99 2d74B1 LYS 99 HE3 0.07 0.07 0.00 -0.04 2.99 3.09 2d74B1 TYR 100 H 0.22 0.50 -0.09 -0.55 8.29 8.37 2d74B1 TYR 100 HA -0.73 0.04 0.32 -0.75 4.56 3.44 2d74B1 TYR 100 HB2 -0.42 0.03 0.06 -0.04 3.06 2.69 2d74B1 TYR 100 HB3 -0.11 0.11 0.11 -0.04 2.98 3.05 2d74B1 TYR 100 HD2 -0.79 0.02 -0.14 -0.04 7.15 6.20 2d74B1 TYR 100 HE2 -0.34 0.07 -0.11 -0.04 6.85 6.43 2d74B1 ILE 101 H 0.11 0.54 -0.18 -0.55 8.25 8.17 2d74B1 ILE 101 HA -0.02 0.03 0.31 -0.75 4.18 3.74 2d74B1 ILE 101 HB 0.03 0.13 0.06 -0.04 1.89 2.08 2d74B1 ILE 101 HG12 0.12 -0.03 -0.01 -0.04 1.49 1.53 2d74B1 ILE 101 HG13 0.11 0.39 0.07 -0.04 1.21 1.74 2d74B1 ILE 101 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.80 2d74B1 ILE 101 HD13 0.05 -0.03 -0.05 -0.04 0.88 0.80 2d74B1 LYS 102 H -0.04 0.28 -0.59 -0.55 8.42 7.51 2d74B1 LYS 102 HA -0.06 0.00 0.51 -0.75 4.32 4.02 2d74B1 LYS 102 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 2d74B1 LYS 102 HB3 -0.04 0.19 0.23 -0.04 1.79 2.12 2d74B1 LYS 102 HG2 -0.07 0.01 -0.17 -0.04 1.46 1.19 2d74B1 LYS 102 HG3 -0.04 -0.06 0.04 -0.04 1.46 1.35 2d74B1 LYS 102 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 2d74B1 LYS 102 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 2d74B1 LYS 102 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.90 2d74B1 LYS 102 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2d74B1 GLU 103 H -0.22 0.50 0.07 -0.55 8.60 8.39 2d74B1 GLU 103 HA -0.26 0.21 1.07 -0.75 4.29 4.56 2d74B1 GLU 103 HB2 -0.63 0.33 0.13 -0.04 2.09 1.87 2d74B1 GLU 103 HB3 -0.32 -0.10 0.06 -0.04 1.99 1.59 2d74B1 GLU 103 HG2 -0.18 0.10 0.06 -0.04 2.34 2.28 2d74B1 GLU 103 HG3 -0.38 -0.06 -0.05 -0.04 2.34 1.81 2d74B1 TYR 104 H -0.29 0.42 -0.01 -0.55 8.29 7.85 2d74B1 TYR 104 HA -0.25 0.15 0.87 -0.75 4.56 4.58 2d74B1 TYR 104 HB2 -1.42 0.09 -0.03 -0.04 3.06 1.67 2d74B1 TYR 104 HB3 -0.62 -0.07 0.03 -0.04 2.98 2.28 2d74B1 TYR 104 HD2 -0.48 -0.02 -0.04 -0.04 7.15 6.57 2d74B1 TYR 104 HE2 0.11 0.01 -0.14 -0.04 6.85 6.78 2d74B1 VAL 105 H -0.17 0.14 -0.00 -0.55 8.24 7.65 2d74B1 VAL 105 HA -0.08 0.23 0.84 -0.75 4.13 4.37 2d74B1 VAL 105 HB -0.06 -0.06 0.12 -0.04 2.12 2.08 2d74B1 VAL 105 HG13 -0.03 0.02 0.12 -0.04 0.97 1.04 2d74B1 VAL 105 HG23 -0.05 -0.01 -0.26 -0.04 0.95 0.59 2d74B1 ILE 106 H -0.11 0.14 0.02 -0.55 8.25 7.75 2d74B1 ILE 106 HA -0.06 0.30 1.02 -0.75 4.18 4.69 2d74B1 ILE 106 HB -0.06 0.14 0.06 -0.04 1.89 1.99 2d74B1 ILE 106 HG12 -0.05 -0.00 -0.21 -0.04 1.49 1.19 2d74B1 ILE 106 HG13 -0.05 0.13 -0.27 -0.04 1.21 0.99 2d74B1 ILE 106 HG23 -0.04 -0.09 -0.21 -0.04 0.93 0.54 2d74B1 ILE 106 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.70 2d74B1 CYS 107 H -0.05 -0.10 0.25 -0.55 8.50 8.05 2d74B1 CYS 107 HA -0.06 0.18 0.69 -0.75 4.58 4.63 2d74B1 CYS 107 HB2 -0.04 -0.03 0.18 -0.04 2.97 3.04 2d74B1 CYS 107 HB3 -0.04 0.55 0.34 -0.04 2.97 3.77 2d74B1 PRO 108 HA -0.05 0.12 0.35 -0.51 4.44 4.36 2d74B1 PRO 108 HB2 -0.05 0.02 0.06 -0.04 2.28 2.26 2d74B1 PRO 108 HB3 -0.06 0.12 0.08 -0.04 2.02 2.11 2d74B1 PRO 108 HG2 -0.06 -0.04 -0.01 -0.04 2.03 1.88 2d74B1 PRO 108 HG3 -0.08 0.08 0.06 -0.04 2.03 2.05 2d74B1 PRO 108 HD2 -0.07 -0.04 0.26 -0.04 3.68 3.79 2d74B1 PRO 108 HD3 -0.08 0.45 0.25 -0.04 3.65 4.23 2d74B1 VAL 109 H -0.05 -0.06 -0.48 -0.55 8.24 7.11 2d74B1 VAL 109 HA -0.04 0.20 0.74 -0.75 4.13 4.28 2d74B1 VAL 109 HB -0.03 0.04 -0.05 -0.04 2.12 2.03 2d74B1 VAL 109 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.87 2d74B1 VAL 109 HG23 -0.04 -0.05 0.03 -0.04 0.95 0.85 2d74B1 CYS 110 H -0.04 0.03 -0.08 -0.55 8.50 7.86 2d74B1 CYS 110 HA -0.05 0.18 0.74 -0.75 4.58 4.70 2d74B1 CYS 110 HB2 -0.03 0.09 0.02 -0.04 2.97 3.00 2d74B1 CYS 110 HB3 -0.03 0.01 -0.06 -0.04 2.97 2.85 2d74B1 GLY 111 H -0.06 0.13 -0.01 -0.55 8.43 7.94 2d74B1 GLY 111 HA2 -0.04 0.22 0.44 -0.51 4.01 4.11 2d74B1 GLY 111 HA3 -0.04 0.00 0.33 -0.51 4.01 3.79 2d74B1 SER 112 H -0.05 -0.17 0.33 -0.55 8.46 8.03 2d74B1 SER 112 HA -0.05 0.21 0.65 -0.75 4.49 4.55 2d74B1 SER 112 HB2 -0.04 -0.11 0.10 -0.04 3.95 3.86 2d74B1 SER 112 HB3 -0.04 -0.08 0.06 -0.04 3.93 3.84 2d74B1 PRO 113 HA -0.06 0.30 0.53 -0.51 4.44 4.70 2d74B1 PRO 113 HB2 -0.10 0.04 0.05 -0.04 2.28 2.23 2d74B1 PRO 113 HB3 -0.09 0.05 0.19 -0.04 2.02 2.13 2d74B1 PRO 113 HG2 -0.19 0.05 0.00 -0.04 2.03 1.86 2d74B1 PRO 113 HG3 -0.11 0.01 0.06 -0.04 2.03 1.95 2d74B1 PRO 113 HD2 -0.08 0.12 0.16 -0.04 3.68 3.83 2d74B1 PRO 113 HD3 -0.07 0.16 0.07 -0.04 3.65 3.77 2d74B1 ASP 114 H -0.05 -0.15 -0.84 -0.55 8.40 6.81 2d74B1 ASP 114 HA -0.04 0.25 0.48 -0.75 4.63 4.57 2d74B1 ASP 114 HB2 -0.03 -0.11 0.02 -0.04 2.71 2.54 2d74B1 ASP 114 HB3 -0.03 -0.07 0.14 -0.04 2.70 2.71 2d74B1 THR 115 H -0.05 0.39 -0.43 -0.55 8.28 7.65 2d74B1 THR 115 HA -0.04 -0.16 0.15 -0.75 4.39 3.59 2d74B1 THR 115 HB -0.05 -0.19 -0.17 -0.04 4.32 3.87 2d74B1 THR 115 HG23 -0.06 0.10 -0.40 -0.04 1.22 0.82 2d74B1 LYS 116 H -0.04 0.19 0.05 -0.55 8.42 8.07 2d74B1 LYS 116 HA -0.05 0.21 0.64 -0.75 4.32 4.37 2d74B1 LYS 116 HB2 -0.03 0.13 -0.12 -0.04 1.87 1.81 2d74B1 LYS 116 HB3 -0.03 0.04 -0.02 -0.04 1.79 1.74 2d74B1 LYS 116 HG2 -0.04 0.07 -0.22 -0.04 1.46 1.22 2d74B1 LYS 116 HG3 -0.05 -0.02 0.12 -0.04 1.46 1.47 2d74B1 LYS 116 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.55 2d74B1 LYS 116 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 2d74B1 LYS 116 HE2 -0.02 0.08 -0.04 -0.04 2.99 2.96 2d74B1 LYS 116 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 2d74B1 ILE 117 H -0.08 0.19 0.17 -0.55 8.25 7.98 2d74B1 ILE 117 HA -0.07 -0.01 0.86 -0.75 4.18 4.21 2d74B1 ILE 117 HB -0.18 0.04 0.11 -0.04 1.89 1.83 2d74B1 ILE 117 HG12 -0.17 -0.06 -0.12 -0.04 1.49 1.10 2d74B1 ILE 117 HG13 -0.22 0.21 -0.19 -0.04 1.21 0.97 2d74B1 ILE 117 HG23 -0.18 -0.00 0.17 -0.04 0.93 0.87 2d74B1 ILE 117 HD13 -0.26 -0.02 -0.00 -0.04 0.88 0.55 2d74B1 ILE 118 H -0.03 0.10 0.63 -0.55 8.25 8.40 2d74B1 ILE 118 HA -0.04 0.15 0.92 -0.75 4.18 4.45 2d74B1 ILE 118 HB 0.00 -0.01 -0.04 -0.04 1.89 1.80 2d74B1 ILE 118 HG12 -0.01 -0.14 0.13 -0.04 1.49 1.43 2d74B1 ILE 118 HG13 -0.00 0.02 -0.02 -0.04 1.21 1.17 2d74B1 ILE 118 HG23 0.08 -0.07 -0.31 -0.04 0.93 0.58 2d74B1 ILE 118 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.69 2d74B1 LYS 119 H -0.02 0.21 0.09 -0.55 8.42 8.14 2d74B1 LYS 119 HA 0.02 0.16 0.87 -0.75 4.32 4.63 2d74B1 LYS 119 HB2 -0.05 -0.06 0.03 -0.04 1.87 1.75 2d74B1 LYS 119 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 2d74B1 LYS 119 HG2 -0.32 0.09 0.05 -0.04 1.46 1.24 2d74B1 LYS 119 HG3 -0.14 -0.06 -0.08 -0.04 1.46 1.14 2d74B1 LYS 119 HD2 0.15 0.16 -0.12 -0.04 1.69 1.84 2d74B1 LYS 119 HD3 0.55 0.02 -0.10 -0.04 1.68 2.10 2d74B1 LYS 119 HE2 0.07 -0.03 -0.06 -0.04 2.99 2.93 2d74B1 LYS 119 HE3 0.12 -0.03 -0.06 -0.04 2.99 2.97 2d74B1 ARG 120 H 0.05 0.27 0.18 -0.55 8.46 8.41 2d74B1 ARG 120 HA -0.01 0.24 1.09 -0.75 4.34 4.91 2d74B1 ARG 120 HB2 -0.04 -0.02 0.13 -0.04 1.90 1.93 2d74B1 ARG 120 HB3 -0.02 -0.01 -0.03 -0.04 1.80 1.70 2d74B1 ARG 120 HG2 -0.11 0.05 -0.01 -0.04 1.67 1.57 2d74B1 ARG 120 HG3 -0.16 -0.04 -0.12 -0.04 1.67 1.32 2d74B1 ARG 120 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.09 2d74B1 ARG 120 HD3 -0.10 0.03 -0.07 -0.04 3.22 3.04 2d74B1 ASP 121 H 0.03 0.57 0.21 -0.55 8.40 8.67 2d74B1 ASP 121 HA -0.09 0.15 0.51 -0.75 4.63 4.44 2d74B1 ASP 121 HB2 -0.03 0.09 -0.16 -0.04 2.71 2.56 2d74B1 ASP 121 HB3 -0.19 -0.20 0.05 -0.04 2.70 2.32 2d74B1 ARG 122 H -0.31 0.18 0.13 -0.55 8.46 7.91 2d74B1 ARG 122 HA -0.03 0.09 0.33 -0.75 4.34 3.97 2d74B1 ARG 122 HB2 -0.35 -0.01 0.05 -0.04 1.90 1.54 2d74B1 ARG 122 HB3 -0.09 0.03 0.11 -0.04 1.80 1.81 2d74B1 ARG 122 HG2 -0.10 0.01 0.04 -0.04 1.67 1.59 2d74B1 ARG 122 HG3 -0.19 -0.01 0.08 -0.04 1.67 1.51 2d74B1 ARG 122 HD2 -0.09 0.00 0.02 -0.04 3.22 3.12 2d74B1 ARG 122 HD3 -0.05 0.02 0.03 -0.04 3.22 3.17 2d74B1 PHE 123 H -0.21 -0.21 -0.96 -0.55 8.34 6.41 2d74B1 PHE 123 HA 0.13 0.07 0.44 -0.75 4.62 4.52 2d74B1 PHE 123 HB2 -0.02 -0.08 -0.03 -0.04 3.15 2.98 2d74B1 PHE 123 HB3 0.22 0.13 -0.16 -0.04 3.06 3.21 2d74B1 PHE 123 HD2 -0.00 0.05 -0.07 -0.04 7.28 7.21 2d74B1 PHE 123 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 2d74B1 PHE 123 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 2d74B1 HIS 124 H 0.42 0.13 0.18 -0.55 8.41 8.59 2d74B1 HIS 124 HA 0.19 0.15 0.74 -0.75 4.63 4.96 2d74B1 HIS 124 HB2 0.19 -0.07 0.20 -0.04 3.26 3.54 2d74B1 HIS 124 HB3 0.17 0.13 0.04 -0.04 3.20 3.50 2d74B1 HIS 124 HD2 0.20 0.02 0.05 -0.04 6.97 7.20 2d74B1 HIS 124 HE1 0.07 -0.04 -0.02 -0.04 7.75 7.72 2d74B1 PHE 125 H 0.27 0.69 0.33 -0.55 8.34 9.07 2d74B1 PHE 125 HA 0.05 -0.04 0.79 -0.75 4.62 4.67 2d74B1 PHE 125 HB2 0.06 -0.13 0.00 -0.04 3.15 3.05 2d74B1 PHE 125 HB3 0.02 0.07 -0.11 -0.04 3.06 3.00 2d74B1 PHE 125 HD2 0.06 0.09 -0.34 -0.04 7.28 7.05 2d74B1 PHE 125 HE2 -0.06 -0.03 -0.03 -0.04 7.38 7.23 2d74B1 PHE 125 HZ -0.05 -0.04 -0.00 -0.04 7.32 7.18 2d74B1 LEU 126 H -0.00 0.44 0.35 -0.55 8.37 8.61 2d74B1 LEU 126 HA 0.01 -0.53 1.11 -0.75 4.35 4.19 2d74B1 LEU 126 HB2 -0.00 0.02 0.09 -0.04 1.64 1.71 2d74B1 LEU 126 HB3 -0.03 0.13 0.11 -0.04 1.64 1.81 2d74B1 LEU 126 HG -0.10 -0.12 0.21 -0.04 1.64 1.60 2d74B1 LEU 126 HD13 0.03 0.15 -0.47 -0.04 0.93 0.60 2d74B1 LEU 126 HD23 0.05 0.01 0.02 -0.04 0.89 0.93 2d74B1 LYS 127 H -0.01 0.84 0.45 -0.55 8.42 9.14 2d74B1 LYS 127 HA -0.03 -0.06 0.22 -0.75 4.32 3.69 2d74B1 LYS 127 HB2 0.03 -0.04 -0.19 -0.04 1.87 1.62 2d74B1 LYS 127 HB3 0.00 0.33 0.28 -0.04 1.79 2.36 2d74B1 LYS 127 HG2 -0.04 0.18 0.37 -0.04 1.46 1.93 2d74B1 LYS 127 HG3 -0.03 -0.02 -0.04 -0.04 1.46 1.34 2d74B1 LYS 127 HD2 -0.06 -0.06 0.02 -0.04 1.69 1.54 2d74B1 LYS 127 HD3 -0.04 -0.16 0.08 -0.04 1.68 1.52 2d74B1 LYS 127 HE2 -0.04 -0.36 -1.57 -0.04 2.99 0.97 2d74B1 LYS 127 HE3 -0.08 0.02 -0.12 -0.04 2.99 2.77 2d74B1 CYS 128 H -0.02 0.14 0.21 -0.55 8.50 8.27 2d74B1 CYS 128 HA -0.03 0.11 0.35 -0.75 4.58 4.26 2d74B1 CYS 128 HB2 -0.03 0.09 0.24 -0.04 2.97 3.22 2d74B1 CYS 128 HB3 -0.02 -0.27 0.21 -0.04 2.97 2.86 2d74B1 GLU 129 H -0.02 0.37 0.18 -0.55 8.60 8.58 2d74B1 GLU 129 HA -0.01 0.17 0.64 -0.75 4.29 4.34 2d74B1 GLU 129 HB2 -0.02 0.23 0.18 -0.04 2.09 2.44 2d74B1 GLU 129 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 2d74B1 GLU 129 HG2 -0.01 0.06 0.01 -0.04 2.34 2.35 2d74B1 GLU 129 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 2d74B1 ALA 130 H -0.02 -0.13 -0.08 -0.55 8.40 7.62 2d74B1 ALA 130 HA -0.01 0.27 0.81 -0.75 4.34 4.66 2d74B1 ALA 130 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.37 2d74B1 CYS 131 H -0.02 -0.12 -0.01 -0.55 8.50 7.80 2d74B1 CYS 131 HA -0.01 0.27 0.85 -0.75 4.58 4.94 2d74B1 CYS 131 HB2 -0.02 0.06 0.03 -0.04 2.97 3.01 2d74B1 CYS 131 HB3 -0.02 0.04 0.03 -0.04 2.97 2.98 2d74B1 GLY 132 H -0.01 -0.03 -0.01 -0.55 8.43 7.83 2d74B1 GLY 132 HA2 -0.00 0.21 0.22 -0.51 4.01 3.93 2d74B1 GLY 132 HA3 -0.00 0.21 0.76 -0.51 4.01 4.48 2d74B1 ALA 133 H -0.01 -0.11 -0.04 -0.55 8.40 7.69 2d74B1 ALA 133 HA 0.01 0.10 0.42 -0.75 4.34 4.11 2d74B1 ALA 133 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 2d74B1 GLU 134 H 0.04 0.15 0.05 -0.55 8.60 8.30 2d74B1 GLU 134 HA 0.04 0.20 0.92 -0.75 4.29 4.70 2d74B1 GLU 134 HB2 0.21 -0.05 0.16 -0.04 2.09 2.37 2d74B1 GLU 134 HB3 0.19 0.01 -0.03 -0.04 1.99 2.13 2d74B1 GLU 134 HG2 0.05 0.08 -0.34 -0.04 2.34 2.08 2d74B1 GLU 134 HG3 0.05 0.08 -0.08 -0.04 2.34 2.36 2d74B1 THR 135 H -0.05 0.07 -0.07 -0.55 8.28 7.68 2d74B1 THR 135 HA -0.19 0.05 0.41 -0.75 4.39 3.91 2d74B1 THR 135 HB -0.17 0.04 -0.14 -0.04 4.32 4.02 2d74B1 THR 135 HG23 -0.12 0.01 0.04 -0.04 1.22 1.11 2d74B1 PRO 136 HA -1.31 0.11 0.74 -0.51 4.44 3.47 2d74B1 PRO 136 HB2 -0.43 0.01 0.11 -0.04 2.28 1.93 2d74B1 PRO 136 HB3 -1.57 0.03 0.14 -0.04 2.02 0.57 2d74B1 PRO 136 HG2 -0.27 -0.01 0.27 -0.04 2.03 1.97 2d74B1 PRO 136 HG3 -0.28 0.02 0.14 -0.04 2.03 1.87 2d74B1 PRO 136 HD2 -0.26 0.05 0.21 -0.04 3.68 3.64 2d74B1 PRO 136 HD3 -0.40 0.15 0.23 -0.04 3.65 3.59 2d74B1 ILE 137 H -0.12 0.15 0.10 -0.55 8.25 7.83 2d74B1 ILE 137 HA -0.12 0.12 1.40 -0.75 4.18 4.83 2d74B1 ILE 137 HB -0.25 0.15 0.11 -0.04 1.89 1.85 2d74B1 ILE 137 HG12 0.02 -0.11 0.09 -0.04 1.49 1.45 2d74B1 ILE 137 HG13 0.18 -0.02 0.08 -0.04 1.21 1.41 2d74B1 ILE 137 HG23 -0.15 0.05 -0.26 -0.04 0.93 0.53 2d74B1 ILE 137 HD13 0.06 0.02 0.01 -0.04 0.88 0.93 2d74B1 GLN 138 H 0.01 0.19 0.11 -0.55 8.47 8.23 2d74B1 GLN 138 HA 0.26 0.11 0.47 -0.75 4.36 4.45 2d74B1 GLN 138 HB2 0.10 0.01 -0.16 -0.04 2.15 2.07 2d74B1 GLN 138 HB3 0.10 -0.00 0.13 -0.04 2.02 2.20 2d74B1 GLN 138 HG2 0.16 0.01 0.08 -0.04 2.40 2.61 2d74B1 GLN 138 HG3 0.09 -0.04 0.08 -0.04 2.39 2.48 2d74B1 GLN 138 HE21 0.28 -0.05 0.05 -0.04 6.97 7.21 2d74B1 GLN 138 HE22 0.28 0.04 0.13 -0.04 7.69 8.10 2d74B1 HIS 139 H -0.11 0.09 0.10 -0.55 8.41 7.95 2d74B1 HIS 139 HA -0.08 0.11 0.17 -0.75 4.63 4.07 2d74B1 HIS 139 HB2 -0.01 0.26 0.20 -0.04 3.26 3.67 2d74B1 HIS 139 HB3 -0.07 -0.01 -0.05 -0.04 3.20 3.02 2d74B1 HIS 139 HD2 0.02 0.02 0.05 -0.04 6.97 7.02 2d74B1 HIS 139 HE1 -0.03 -0.01 0.02 -0.04 7.75 7.69