============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 14 1.000 74.093 -2.044 22.460 -99.200 -91.000 HIS 26 0.900 77.603 -7.247 42.873 -99.200 -91.000 TYR 27 0.840 76.275 0.529 40.308 -99.200 -91.000 PHE 34 1.000 70.844 -5.756 25.647 -99.200 -91.000 TYR 44 0.840 74.160 5.769 42.982 -99.200 -91.000 TRP 50 1.040 81.190 5.954 38.691 -99.200 -91.000 TRP6 50 1.020 81.289 3.689 39.364 -99.200 -91.000 TYR 55 0.840 64.248 9.009 24.350 -99.200 -91.000 PHE 63 1.000 70.216 13.465 38.719 -99.200 -91.000 TYR 67 0.840 63.893 13.703 39.101 -99.200 -91.000 TYR 69 0.840 62.178 8.539 29.457 -99.200 -91.000 TYR 81 0.840 68.240 9.393 42.318 -99.200 -91.000 TYR 84 0.840 69.982 2.229 43.330 -99.200 -91.000 TYR 92 0.840 73.020 -1.666 53.725 -99.200 -91.000 TYR 100 0.840 61.408 -11.500 48.890 -99.200 -91.000 PHE 104 1.000 64.778 0.543 46.408 -99.200 -91.000 TYR 107 0.840 71.706 -9.757 47.626 -99.200 -91.000 HIS 117 0.900 68.738 -17.085 50.664 -99.200 -91.000 TYR 120 0.840 68.739 -4.401 56.755 -99.200 -91.000 PHE 125 1.000 55.027 2.904 53.293 -99.200 -91.000 PHE 131 1.000 50.152 4.138 57.481 -99.200 -91.000 PHE 139 1.000 58.350 -4.112 54.306 -99.200 -91.000 HIS 144 0.900 57.777 -14.102 61.517 -99.200 -91.000 TYR 163 0.840 66.773 4.185 55.583 -99.200 -91.000 TYR 164 0.840 60.552 6.043 61.264 -99.200 -91.000 TYR 168 0.840 51.721 -10.326 65.964 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a79C1 LYS 9 HA 0.03 0.13 0.22 -0.75 4.32 3.94 1a79C1 LYS 9 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 1a79C1 LYS 9 HB3 0.02 -0.11 0.08 -0.04 1.79 1.73 1a79C1 LYS 9 HG2 0.03 -0.12 -0.16 -0.04 1.46 1.17 1a79C1 LYS 9 HG3 0.05 0.10 -0.42 -0.04 1.46 1.15 1a79C1 LYS 9 HD2 0.07 0.26 -0.23 -0.04 1.69 1.74 1a79C1 LYS 9 HD3 0.04 -0.05 -0.02 -0.04 1.68 1.61 1a79C1 LYS 9 HE2 0.03 -0.09 -0.05 -0.04 2.99 2.84 1a79C1 LYS 9 HE3 0.04 -0.03 -0.14 -0.04 2.99 2.82 1a79C1 ILE 10 H 0.04 0.26 0.20 -0.55 8.25 8.20 1a79C1 ILE 10 HA 0.04 -0.07 0.44 -0.75 4.18 3.83 1a79C1 ILE 10 HB 0.08 0.07 0.06 -0.04 1.89 2.05 1a79C1 ILE 10 HG12 0.04 -0.23 0.10 -0.04 1.49 1.37 1a79C1 ILE 10 HG13 0.02 0.08 0.10 -0.04 1.21 1.37 1a79C1 ILE 10 HG23 0.05 -0.04 -0.09 -0.04 0.93 0.82 1a79C1 ILE 10 HD13 0.09 0.04 0.02 -0.04 0.88 0.99 1a79C1 THR 11 H 0.04 0.07 0.27 -0.55 8.28 8.11 1a79C1 THR 11 HA 0.03 0.27 1.10 -0.75 4.39 5.03 1a79C1 THR 11 HB 0.03 0.04 0.03 -0.04 4.32 4.37 1a79C1 THR 11 HG23 0.04 0.04 0.05 -0.04 1.22 1.31 1a79C1 GLY 12 H 0.01 0.72 0.40 -0.55 8.43 9.01 1a79C1 GLY 12 HA2 -0.00 0.27 1.07 -0.51 4.01 4.84 1a79C1 GLY 12 HA3 -0.02 -0.07 0.20 -0.51 4.01 3.60 1a79C1 LEU 13 H -0.06 0.54 0.36 -0.55 8.37 8.66 1a79C1 LEU 13 HA 0.00 0.32 1.08 -0.75 4.35 5.00 1a79C1 LEU 13 HB2 0.01 -0.02 0.23 -0.04 1.64 1.82 1a79C1 LEU 13 HB3 0.01 0.01 -0.03 -0.04 1.64 1.59 1a79C1 LEU 13 HG 0.11 -0.03 -0.00 -0.04 1.64 1.67 1a79C1 LEU 13 HD13 0.05 0.05 0.09 -0.04 0.93 1.08 1a79C1 LEU 13 HD23 0.13 -0.01 -0.13 -0.04 0.89 0.84 1a79C1 LEU 14 H -0.05 0.54 0.23 -0.55 8.37 8.54 1a79C1 LEU 14 HA -0.20 0.06 0.51 -0.75 4.35 3.97 1a79C1 LEU 14 HB2 -0.34 -0.05 -0.05 -0.04 1.64 1.15 1a79C1 LEU 14 HB3 -0.37 -0.02 0.09 -0.04 1.64 1.29 1a79C1 LEU 14 HG -0.90 -0.06 -0.25 -0.04 1.64 0.39 1a79C1 LEU 14 HD13 -0.47 0.04 -0.16 -0.04 0.93 0.30 1a79C1 LEU 14 HD23 -1.73 -0.02 -0.06 -0.04 0.89 -0.96 1a79C1 ASP 15 H -0.13 0.70 0.21 -0.55 8.40 8.64 1a79C1 ASP 15 HA 0.03 0.12 0.75 -0.75 4.63 4.78 1a79C1 ASP 15 HB2 -0.04 0.04 -0.13 -0.04 2.71 2.54 1a79C1 ASP 15 HB3 -0.09 0.01 0.12 -0.04 2.70 2.71 1a79C1 GLY 16 H -0.00 0.17 -0.05 -0.55 8.43 8.01 1a79C1 GLY 16 HA2 0.14 0.06 0.34 -0.51 4.01 4.03 1a79C1 GLY 16 HA3 0.05 0.06 0.55 -0.51 4.01 4.16 1a79C1 ASP 17 H 0.01 0.20 0.27 -0.55 8.40 8.33 1a79C1 ASP 17 HA 0.04 0.15 0.69 -0.75 4.63 4.76 1a79C1 ASP 17 HB2 0.00 0.02 0.15 -0.04 2.71 2.84 1a79C1 ASP 17 HB3 -0.00 -0.04 0.06 -0.04 2.70 2.67 1a79C1 ARG 18 H -0.03 0.35 -0.14 -0.55 8.46 8.08 1a79C1 ARG 18 HA -0.04 0.16 0.86 -0.75 4.34 4.56 1a79C1 ARG 18 HB2 -0.04 0.01 -0.03 -0.04 1.90 1.79 1a79C1 ARG 18 HB3 -0.04 0.01 0.03 -0.04 1.80 1.77 1a79C1 ARG 18 HG2 -0.01 -0.01 -0.11 -0.04 1.67 1.50 1a79C1 ARG 18 HG3 -0.01 -0.11 -0.54 -0.04 1.67 0.97 1a79C1 ARG 18 HD2 0.02 -0.00 -0.11 -0.04 3.22 3.08 1a79C1 ARG 18 HD3 0.01 0.01 -0.10 -0.04 3.22 3.10 1a79C1 VAL 19 H -0.06 0.56 0.24 -0.55 8.24 8.44 1a79C1 VAL 19 HA -0.12 0.39 0.96 -0.75 4.13 4.61 1a79C1 VAL 19 HB -0.06 -0.06 0.00 -0.04 2.12 1.96 1a79C1 VAL 19 HG13 -0.06 -0.00 -0.37 -0.04 0.97 0.49 1a79C1 VAL 19 HG23 -0.12 -0.01 -0.32 -0.04 0.95 0.45 1a79C1 ILE 20 H -0.15 0.65 0.32 -0.55 8.25 8.51 1a79C1 ILE 20 HA -0.30 0.23 0.91 -0.75 4.18 4.27 1a79C1 ILE 20 HB -0.32 -0.04 0.13 -0.04 1.89 1.62 1a79C1 ILE 20 HG12 -0.22 0.11 0.05 -0.04 1.49 1.39 1a79C1 ILE 20 HG13 -0.34 0.03 -0.02 -0.04 1.21 0.83 1a79C1 ILE 20 HG23 -1.22 0.00 -0.13 -0.04 0.93 -0.47 1a79C1 ILE 20 HD13 -0.54 -0.01 -0.19 -0.04 0.88 0.09 1a79C1 VAL 21 H -0.21 0.78 0.41 -0.55 8.24 8.68 1a79C1 VAL 21 HA -0.06 0.20 1.03 -0.75 4.13 4.54 1a79C1 VAL 21 HB -0.00 0.03 0.10 -0.04 2.12 2.21 1a79C1 VAL 21 HG13 0.04 0.01 -0.22 -0.04 0.97 0.76 1a79C1 VAL 21 HG23 -0.00 0.02 -0.28 -0.04 0.95 0.64 1a79C1 PHE 22 H 0.13 0.18 0.22 -0.55 8.34 8.31 1a79C1 PHE 22 HA 0.12 0.24 0.91 -0.75 4.62 5.13 1a79C1 PHE 22 HB2 0.04 -0.01 0.14 -0.04 3.15 3.27 1a79C1 PHE 22 HB3 0.06 0.03 0.05 -0.04 3.06 3.16 1a79C1 PHE 22 HD2 0.08 0.14 0.05 -0.04 7.28 7.50 1a79C1 PHE 22 HE2 0.13 0.01 -0.08 -0.04 7.38 7.40 1a79C1 PHE 22 HZ -0.03 -0.00 -0.07 -0.04 7.32 7.18 1a79C1 ASP 23 H 0.15 0.07 0.15 -0.55 8.40 8.22 1a79C1 ASP 23 HA 0.10 0.08 0.44 -0.75 4.63 4.49 1a79C1 ASP 23 HB2 0.07 0.14 0.22 -0.04 2.71 3.10 1a79C1 ASP 23 HB3 0.07 -0.02 0.23 -0.04 2.70 2.94 1a79C1 LYS 24 H 0.07 0.20 0.27 -0.55 8.42 8.41 1a79C1 LYS 24 HA 0.06 0.14 0.34 -0.75 4.32 4.10 1a79C1 LYS 24 HB2 0.04 -0.03 0.19 -0.04 1.87 2.03 1a79C1 LYS 24 HB3 0.03 0.02 -0.03 -0.04 1.79 1.78 1a79C1 LYS 24 HG2 0.06 0.10 0.08 -0.04 1.46 1.66 1a79C1 LYS 24 HG3 0.04 0.01 0.06 -0.04 1.46 1.53 1a79C1 LYS 24 HD2 0.02 -0.04 0.03 -0.04 1.69 1.67 1a79C1 LYS 24 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 1a79C1 LYS 24 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 1a79C1 LYS 24 HE3 0.02 0.01 0.02 -0.04 2.99 3.01 1a79C1 ASN 25 H 0.04 0.00 -0.40 -0.55 8.53 7.62 1a79C1 ASN 25 HA 0.02 0.16 0.52 -0.75 4.76 4.70 1a79C1 ASN 25 HB2 0.02 -0.04 0.08 -0.04 2.88 2.90 1a79C1 ASN 25 HB3 0.01 0.05 -0.04 -0.04 2.79 2.77 1a79C1 ASN 25 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 1a79C1 ASN 25 HD22 -0.00 -0.00 -0.00 -0.04 7.74 7.69 1a79C1 GLY 26 H 0.04 0.07 -0.06 -0.55 8.43 7.93 1a79C1 GLY 26 HA2 0.04 0.09 0.43 -0.51 4.01 4.06 1a79C1 GLY 26 HA3 0.05 0.03 0.28 -0.51 4.01 3.86 1a79C1 ILE 27 H 0.05 0.55 -0.35 -0.55 8.25 7.95 1a79C1 ILE 27 HA 0.06 -0.01 0.22 -0.75 4.18 3.70 1a79C1 ILE 27 HB 0.04 0.13 -0.05 -0.04 1.89 1.97 1a79C1 ILE 27 HG12 0.05 -0.11 -0.22 -0.04 1.49 1.18 1a79C1 ILE 27 HG13 0.07 0.39 -0.42 -0.04 1.21 1.21 1a79C1 ILE 27 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.71 1a79C1 ILE 27 HD13 0.07 0.01 -0.26 -0.04 0.88 0.65 1a79C1 SER 28 H 0.03 0.31 -0.40 -0.55 8.46 7.85 1a79C1 SER 28 HA 0.02 0.05 0.43 -0.75 4.49 4.23 1a79C1 SER 28 HB2 0.01 0.05 0.10 -0.04 3.95 4.07 1a79C1 SER 28 HB3 0.01 -0.03 0.06 -0.04 3.93 3.92 1a79C1 LYS 29 H 0.04 0.46 -0.07 -0.55 8.42 8.29 1a79C1 LYS 29 HA 0.03 0.03 0.38 -0.75 4.32 4.01 1a79C1 LYS 29 HB2 0.03 -0.00 0.22 -0.04 1.87 2.08 1a79C1 LYS 29 HB3 0.04 0.01 -0.04 -0.04 1.79 1.75 1a79C1 LYS 29 HG2 -0.18 0.02 0.01 -0.04 1.46 1.26 1a79C1 LYS 29 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.37 1a79C1 LYS 29 HD2 -0.02 0.13 -0.17 -0.04 1.69 1.59 1a79C1 LYS 29 HD3 -0.08 -0.01 -0.05 -0.04 1.68 1.50 1a79C1 LYS 29 HE2 -0.10 0.02 -0.02 -0.04 2.99 2.85 1a79C1 LYS 29 HE3 -0.05 -0.00 -0.02 -0.04 2.99 2.88 1a79C1 LEU 30 H 0.15 0.73 -0.02 -0.55 8.37 8.67 1a79C1 LEU 30 HA 0.46 0.02 0.35 -0.75 4.35 4.43 1a79C1 LEU 30 HB2 0.16 0.05 -0.04 -0.04 1.64 1.77 1a79C1 LEU 30 HB3 0.26 -0.06 -0.14 -0.04 1.64 1.66 1a79C1 LEU 30 HG 0.15 0.25 0.02 -0.04 1.64 2.01 1a79C1 LEU 30 HD13 0.10 -0.04 -0.23 -0.04 0.93 0.72 1a79C1 LEU 30 HD23 0.29 -0.02 -0.12 -0.04 0.89 1.00 1a79C1 SER 31 H 0.10 0.48 -0.25 -0.55 8.46 8.24 1a79C1 SER 31 HA 0.03 0.07 0.35 -0.75 4.49 4.18 1a79C1 SER 31 HB2 0.03 0.62 0.25 -0.04 3.95 4.82 1a79C1 SER 31 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.84 1a79C1 ALA 32 H 0.04 0.51 -0.29 -0.55 8.40 8.12 1a79C1 ALA 32 HA -0.09 -0.01 0.46 -0.75 4.34 3.94 1a79C1 ALA 32 HB3 0.04 0.03 0.13 -0.04 1.41 1.56 1a79C1 ARG 33 H 0.18 0.38 -0.10 -0.55 8.46 8.36 1a79C1 ARG 33 HA 0.12 0.11 0.57 -0.75 4.34 4.39 1a79C1 ARG 33 HB2 0.40 -0.04 0.06 -0.04 1.90 2.28 1a79C1 ARG 33 HB3 0.29 -0.01 0.13 -0.04 1.80 2.17 1a79C1 ARG 33 HG2 0.31 0.07 0.13 -0.04 1.67 2.14 1a79C1 ARG 33 HG3 0.86 -0.06 0.01 -0.04 1.67 2.44 1a79C1 ARG 33 HD2 0.93 -0.04 -0.00 -0.04 3.22 4.06 1a79C1 ARG 33 HD3 0.36 0.02 0.01 -0.04 3.22 3.57 1a79C1 HIS 34 H -0.22 0.32 -0.97 -0.55 8.41 6.99 1a79C1 HIS 34 HA -0.05 0.10 0.26 -0.75 4.63 4.19 1a79C1 HIS 34 HB2 -0.22 0.20 -0.11 -0.04 3.26 3.08 1a79C1 HIS 34 HB3 -0.14 -0.12 0.19 -0.04 3.20 3.09 1a79C1 HIS 34 HD2 -0.08 0.01 -0.17 -0.04 6.97 6.69 1a79C1 HIS 34 HE1 -0.09 -0.18 0.06 -0.04 7.75 7.50 1a79C1 TYR 35 H 0.13 0.71 -0.10 -0.55 8.29 8.48 1a79C1 TYR 35 HA 0.11 0.10 0.87 -0.75 4.56 4.89 1a79C1 TYR 35 HB2 0.13 -0.02 -0.03 -0.04 3.06 3.10 1a79C1 TYR 35 HB3 0.11 -0.15 -0.11 -0.04 2.98 2.78 1a79C1 TYR 35 HD2 0.18 -0.06 -0.03 -0.04 7.15 7.20 1a79C1 TYR 35 HE2 0.03 -0.04 -0.03 -0.04 6.85 6.76 1a79C1 GLY 36 H 0.20 0.02 0.13 -0.55 8.43 8.23 1a79C1 GLY 36 HA2 0.10 -0.10 0.47 -0.51 4.01 3.98 1a79C1 GLY 36 HA3 0.11 0.01 0.22 -0.51 4.01 3.84 1a79C1 ASN 37 H 0.08 0.50 0.36 -0.55 8.53 8.93 1a79C1 ASN 37 HA 0.05 0.23 0.90 -0.75 4.76 5.19 1a79C1 ASN 37 HB2 0.06 0.04 -0.06 -0.04 2.88 2.88 1a79C1 ASN 37 HB3 0.07 -0.08 0.13 -0.04 2.79 2.87 1a79C1 ASN 37 HD21 0.02 0.07 -0.24 -0.04 7.03 6.83 1a79C1 ASN 37 HD22 0.07 -0.12 -0.17 -0.04 7.74 7.47 1a79C1 VAL 38 H 0.02 0.25 0.09 -0.55 8.24 8.06 1a79C1 VAL 38 HA 0.01 0.11 0.85 -0.75 4.13 4.35 1a79C1 VAL 38 HB -0.01 0.03 0.19 -0.04 2.12 2.29 1a79C1 VAL 38 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.80 1a79C1 VAL 38 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 1a79C1 GLU 39 H -0.11 0.38 0.30 -0.55 8.60 8.62 1a79C1 GLU 39 HA -0.13 0.08 0.36 -0.75 4.29 3.84 1a79C1 GLU 39 HB2 -0.30 0.00 0.06 -0.04 2.09 1.81 1a79C1 GLU 39 HB3 -1.20 -0.07 0.11 -0.04 1.99 0.78 1a79C1 GLU 39 HG2 -0.24 0.06 0.11 -0.04 2.34 2.23 1a79C1 GLU 39 HG3 -0.40 0.01 -0.00 -0.04 2.34 1.90 1a79C1 GLY 40 H -0.18 0.26 -0.28 -0.55 8.43 7.69 1a79C1 GLY 40 HA2 -0.07 0.06 0.28 -0.51 4.01 3.77 1a79C1 GLY 40 HA3 -0.11 0.22 0.84 -0.51 4.01 4.45 1a79C1 ASN 41 H -0.33 0.12 -0.15 -0.55 8.53 7.62 1a79C1 ASN 41 HA 0.03 0.18 0.69 -0.75 4.76 4.90 1a79C1 ASN 41 HB2 -0.12 -0.03 -0.00 -0.04 2.88 2.69 1a79C1 ASN 41 HB3 0.17 0.01 0.07 -0.04 2.79 2.99 1a79C1 ASN 41 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1a79C1 ASN 41 HD22 0.05 0.01 0.02 -0.04 7.74 7.78 1a79C1 PHE 42 H -0.44 0.02 0.03 -0.55 8.34 7.39 1a79C1 PHE 42 HA -0.07 0.27 0.53 -0.75 4.62 4.59 1a79C1 PHE 42 HB2 -0.57 0.01 0.05 -0.04 3.15 2.59 1a79C1 PHE 42 HB3 -0.54 0.11 -0.12 -0.04 3.06 2.46 1a79C1 PHE 42 HD2 0.02 0.05 -0.43 -0.04 7.28 6.88 1a79C1 PHE 42 HE2 0.02 0.02 -0.10 -0.04 7.38 7.28 1a79C1 PHE 42 HZ 0.01 0.03 -0.06 -0.04 7.32 7.26 1a79C1 LEU 43 H 0.07 0.63 0.37 -0.55 8.37 8.90 1a79C1 LEU 43 HA 0.11 0.28 1.03 -0.75 4.35 5.02 1a79C1 LEU 43 HB2 0.06 0.02 -0.08 -0.04 1.64 1.59 1a79C1 LEU 43 HB3 0.05 -0.05 0.04 -0.04 1.64 1.64 1a79C1 LEU 43 HG 0.08 -0.01 -0.27 -0.04 1.64 1.40 1a79C1 LEU 43 HD13 0.08 0.10 -0.16 -0.04 0.93 0.91 1a79C1 LEU 43 HD23 0.07 -0.03 -0.53 -0.04 0.89 0.37 1a79C1 SER 44 H 0.13 0.58 0.37 -0.55 8.46 9.00 1a79C1 SER 44 HA -0.03 0.44 1.18 -0.75 4.49 5.33 1a79C1 SER 44 HB2 -0.00 -0.00 -0.03 -0.04 3.95 3.87 1a79C1 SER 44 HB3 0.00 -0.02 -0.08 -0.04 3.93 3.79 1a79C1 LEU 45 H -0.02 0.55 0.35 -0.55 8.37 8.71 1a79C1 LEU 45 HA 0.05 0.11 0.96 -0.75 4.35 4.72 1a79C1 LEU 45 HB2 -0.01 -0.02 -0.01 -0.04 1.64 1.55 1a79C1 LEU 45 HB3 0.03 -0.06 0.01 -0.04 1.64 1.58 1a79C1 LEU 45 HG 0.03 0.01 -0.30 -0.04 1.64 1.34 1a79C1 LEU 45 HD13 0.01 0.00 -0.23 -0.04 0.93 0.68 1a79C1 LEU 45 HD23 0.12 0.02 -0.30 -0.04 0.89 0.69 1a79C1 SER 46 H 0.01 0.11 0.18 -0.55 8.46 8.22 1a79C1 SER 46 HA -0.01 0.26 0.64 -0.75 4.49 4.62 1a79C1 SER 46 HB2 -0.02 0.02 0.19 -0.04 3.95 4.10 1a79C1 SER 46 HB3 0.01 0.13 0.14 -0.04 3.93 4.16 1a79C1 LEU 47 H -0.03 0.32 0.21 -0.55 8.37 8.32 1a79C1 LEU 47 HA -0.07 0.09 0.33 -0.75 4.35 3.95 1a79C1 LEU 47 HB2 -0.03 0.04 0.17 -0.04 1.64 1.78 1a79C1 LEU 47 HB3 -0.06 0.00 -0.08 -0.04 1.64 1.46 1a79C1 LEU 47 HG -0.02 -0.04 -0.05 -0.04 1.64 1.49 1a79C1 LEU 47 HD13 -0.05 0.12 -0.33 -0.04 0.93 0.63 1a79C1 LEU 47 HD23 0.09 0.03 0.02 -0.04 0.89 0.99 1a79C1 VAL 48 H -0.05 0.11 -0.11 -0.55 8.24 7.64 1a79C1 VAL 48 HA 0.03 0.11 0.37 -0.75 4.13 3.89 1a79C1 VAL 48 HB -0.08 -0.05 0.04 -0.04 2.12 1.99 1a79C1 VAL 48 HG13 -0.44 0.04 -0.24 -0.04 0.97 0.28 1a79C1 VAL 48 HG23 0.14 0.01 -0.09 -0.04 0.95 0.96 1a79C1 GLU 49 H -0.14 -0.01 -0.34 -0.55 8.60 7.56 1a79C1 GLU 49 HA -0.13 0.14 0.35 -0.75 4.29 3.90 1a79C1 GLU 49 HB2 -0.04 -0.18 0.14 -0.04 2.09 1.97 1a79C1 GLU 49 HB3 0.04 0.06 -0.08 -0.04 1.99 1.96 1a79C1 GLU 49 HG2 0.29 0.13 0.06 -0.04 2.34 2.77 1a79C1 GLU 49 HG3 -0.15 0.04 0.05 -0.04 2.34 2.24 1a79C1 ALA 50 H -0.04 0.52 -0.27 -0.55 8.40 8.07 1a79C1 ALA 50 HA -0.02 0.04 0.27 -0.75 4.34 3.88 1a79C1 ALA 50 HB3 -0.07 0.02 -0.07 -0.04 1.41 1.25 1a79C1 LEU 51 H -0.05 0.54 -0.26 -0.55 8.37 8.05 1a79C1 LEU 51 HA -0.21 -0.02 0.34 -0.75 4.35 3.71 1a79C1 LEU 51 HB2 -0.15 0.15 0.18 -0.04 1.64 1.77 1a79C1 LEU 51 HB3 -0.42 0.03 -0.07 -0.04 1.64 1.14 1a79C1 LEU 51 HG -0.75 0.00 -0.04 -0.04 1.64 0.80 1a79C1 LEU 51 HD13 -0.66 -0.03 -0.04 -0.04 0.93 0.16 1a79C1 LEU 51 HD23 -0.27 0.01 -0.13 -0.04 0.89 0.47 1a79C1 TYR 52 H 0.33 0.52 -0.20 -0.55 8.29 8.38 1a79C1 TYR 52 HA 0.42 0.02 0.38 -0.75 4.56 4.62 1a79C1 TYR 52 HB2 0.42 0.00 0.09 -0.04 3.06 3.53 1a79C1 TYR 52 HB3 0.16 0.15 0.13 -0.04 2.98 3.38 1a79C1 TYR 52 HD2 0.02 -0.02 -0.07 -0.04 7.15 7.04 1a79C1 TYR 52 HE2 -0.06 0.06 -0.01 -0.04 6.85 6.79 1a79C1 LEU 53 H 0.07 0.47 -0.25 -0.55 8.37 8.11 1a79C1 LEU 53 HA -0.39 0.08 0.45 -0.75 4.35 3.73 1a79C1 LEU 53 HB2 -0.05 0.05 0.03 -0.04 1.64 1.63 1a79C1 LEU 53 HB3 -0.06 -0.07 -0.11 -0.04 1.64 1.36 1a79C1 LEU 53 HG -0.23 0.06 -0.04 -0.04 1.64 1.38 1a79C1 LEU 53 HD13 -0.19 -0.03 -0.20 -0.04 0.93 0.48 1a79C1 LEU 53 HD23 -0.80 0.01 -0.07 -0.04 0.89 -0.00 1a79C1 ILE 54 H 0.04 0.55 -0.20 -0.55 8.25 8.08 1a79C1 ILE 54 HA 0.06 0.22 0.45 -0.75 4.18 4.15 1a79C1 ILE 54 HB 0.18 0.09 0.18 -0.04 1.89 2.30 1a79C1 ILE 54 HG12 0.02 0.04 -0.22 -0.04 1.49 1.29 1a79C1 ILE 54 HG13 -0.00 0.31 -0.06 -0.04 1.21 1.41 1a79C1 ILE 54 HG23 0.15 -0.01 -0.09 -0.04 0.93 0.94 1a79C1 ILE 54 HD13 -0.05 -0.04 -0.14 -0.04 0.88 0.61 1a79C1 ASN 55 H 0.20 0.55 -0.07 -0.55 8.53 8.67 1a79C1 ASN 55 HA -0.08 -0.03 0.37 -0.75 4.76 4.27 1a79C1 ASN 55 HB2 -0.00 -0.10 0.10 -0.04 2.88 2.84 1a79C1 ASN 55 HB3 0.13 0.12 0.20 -0.04 2.79 3.20 1a79C1 ASN 55 HD21 -0.12 -0.03 -0.08 -0.04 7.03 6.76 1a79C1 ASN 55 HD22 -0.27 0.10 0.01 -0.04 7.74 7.54 1a79C1 LEU 56 H -0.26 0.33 -0.33 -0.55 8.37 7.57 1a79C1 LEU 56 HA -0.22 0.05 0.48 -0.75 4.35 3.91 1a79C1 LEU 56 HB2 -0.67 0.05 0.21 -0.04 1.64 1.18 1a79C1 LEU 56 HB3 -0.85 -0.09 0.04 -0.04 1.64 0.70 1a79C1 LEU 56 HG -1.05 0.01 -0.00 -0.04 1.64 0.55 1a79C1 LEU 56 HD13 -1.10 -0.01 0.00 -0.04 0.93 -0.22 1a79C1 LEU 56 HD23 -0.23 0.00 0.05 -0.04 0.89 0.67 1a79C1 GLY 57 H -0.00 0.50 -0.69 -0.55 8.43 7.68 1a79C1 GLY 57 HA2 0.07 0.06 0.36 -0.51 4.01 3.99 1a79C1 GLY 57 HA3 0.11 0.04 0.51 -0.51 4.01 4.16 1a79C1 TRP 58 H 0.25 0.15 -0.36 -0.55 7.97 7.46 1a79C1 TRP 58 HA -0.02 0.11 0.48 -0.75 4.62 4.44 1a79C1 TRP 58 HB2 -0.07 -0.03 0.02 -0.04 3.23 3.11 1a79C1 TRP 58 HB3 -0.03 -0.10 -0.01 -0.04 3.23 3.04 1a79C1 TRP 58 HD1 -0.03 0.16 -0.22 -0.04 7.22 7.08 1a79C1 TRP 58 HE1 -0.00 0.02 0.01 -0.04 10.20 10.19 1a79C1 TRP 58 HE3 -0.03 -0.08 -0.09 -0.04 7.59 7.36 1a79C1 TRP 58 HZ2 0.07 0.01 -0.01 -0.04 7.44 7.47 1a79C1 TRP 58 HZ3 0.19 0.02 -0.09 -0.04 7.13 7.21 1a79C1 TRP 58 HH2 0.17 0.03 -0.01 -0.04 7.19 7.33 1a79C1 LEU 59 H 0.13 0.32 -0.21 -0.55 8.37 8.06 1a79C1 LEU 59 HA 0.09 0.43 1.01 -0.75 4.35 5.12 1a79C1 LEU 59 HB2 0.08 -0.05 -0.32 -0.04 1.64 1.31 1a79C1 LEU 59 HB3 0.04 -0.08 -0.37 -0.04 1.64 1.19 1a79C1 LEU 59 HG 0.02 0.11 -0.23 -0.04 1.64 1.50 1a79C1 LEU 59 HD13 0.04 -0.00 -0.29 -0.04 0.93 0.63 1a79C1 LEU 59 HD23 -0.01 -0.02 -0.21 -0.04 0.89 0.61 1a79C1 GLU 60 H 0.04 0.46 0.29 -0.55 8.60 8.84 1a79C1 GLU 60 HA 0.03 0.12 0.78 -0.75 4.29 4.47 1a79C1 GLU 60 HB2 0.03 0.22 -0.10 -0.04 2.09 2.20 1a79C1 GLU 60 HB3 0.02 -0.13 0.01 -0.04 1.99 1.85 1a79C1 GLU 60 HG2 0.02 -0.08 0.03 -0.04 2.34 2.27 1a79C1 GLU 60 HG3 0.03 0.07 -0.03 -0.04 2.34 2.37 1a79C1 VAL 61 H 0.00 0.27 0.17 -0.55 8.24 8.13 1a79C1 VAL 61 HA -0.02 0.28 1.08 -0.75 4.13 4.72 1a79C1 VAL 61 HB -0.06 -0.00 0.03 -0.04 2.12 2.05 1a79C1 VAL 61 HG13 -0.12 -0.02 -0.25 -0.04 0.97 0.54 1a79C1 VAL 61 HG23 -0.05 -0.01 -0.33 -0.04 0.95 0.52 1a79C1 LYS 62 H -0.00 0.62 0.34 -0.55 8.42 8.83 1a79C1 LYS 62 HA 0.02 0.11 0.88 -0.75 4.32 4.58 1a79C1 LYS 62 HB2 0.03 0.01 0.10 -0.04 1.87 1.97 1a79C1 LYS 62 HB3 0.03 0.29 0.01 -0.04 1.79 2.09 1a79C1 LYS 62 HG2 0.02 -0.00 -0.49 -0.04 1.46 0.95 1a79C1 LYS 62 HG3 0.02 -0.10 -0.37 -0.04 1.46 0.96 1a79C1 LYS 62 HD2 0.02 -0.06 -0.09 -0.04 1.69 1.52 1a79C1 LYS 62 HD3 0.02 0.06 -0.11 -0.04 1.68 1.60 1a79C1 LYS 62 HE2 0.03 -0.02 -0.09 -0.04 2.99 2.87 1a79C1 LYS 62 HE3 0.03 0.01 -0.06 -0.04 2.99 2.93 1a79C1 TYR 63 H 0.11 0.18 0.09 -0.55 8.29 8.13 1a79C1 TYR 63 HA -0.08 0.21 0.91 -0.75 4.56 4.85 1a79C1 TYR 63 HB2 -0.12 -0.02 0.07 -0.04 3.06 2.95 1a79C1 TYR 63 HB3 -0.05 -0.05 0.22 -0.04 2.98 3.06 1a79C1 TYR 63 HD2 -0.05 0.09 0.04 -0.04 7.15 7.19 1a79C1 TYR 63 HE2 0.06 0.02 -0.00 -0.04 6.85 6.89 1a79C1 LYS 64 H -0.38 0.12 0.10 -0.55 8.42 7.71 1a79C1 LYS 64 HA -0.15 0.19 0.66 -0.75 4.32 4.26 1a79C1 LYS 64 HB2 -0.40 -0.02 0.19 -0.04 1.87 1.60 1a79C1 LYS 64 HB3 -0.21 0.03 0.24 -0.04 1.79 1.80 1a79C1 LYS 64 HG2 -1.26 -0.04 0.04 -0.04 1.46 0.16 1a79C1 LYS 64 HG3 -0.37 0.01 0.06 -0.04 1.46 1.12 1a79C1 LYS 64 HD2 -0.15 0.01 0.03 -0.04 1.69 1.54 1a79C1 LYS 64 HD3 -0.20 0.07 -0.14 -0.04 1.68 1.37 1a79C1 LYS 64 HE2 -0.19 -0.03 0.00 -0.04 2.99 2.73 1a79C1 LYS 64 HE3 -0.07 0.00 0.00 -0.04 2.99 2.88 1a79C1 ASP 65 H -0.01 0.48 -0.63 -0.55 8.40 7.69 1a79C1 ASP 65 HA -0.02 0.08 0.36 -0.75 4.63 4.30 1a79C1 ASP 65 HB2 -0.03 0.28 0.13 -0.04 2.71 3.06 1a79C1 ASP 65 HB3 -0.01 -0.06 -0.25 -0.04 2.70 2.34 1a79C1 ASN 66 H -0.00 0.18 0.08 -0.55 8.53 8.24 1a79C1 ASN 66 HA 0.01 0.15 0.49 -0.75 4.76 4.65 1a79C1 ASN 66 HB2 0.00 -0.02 0.10 -0.04 2.88 2.92 1a79C1 ASN 66 HB3 0.00 0.03 0.06 -0.04 2.79 2.84 1a79C1 ASN 66 HD21 0.01 0.01 0.05 -0.04 7.03 7.06 1a79C1 ASN 66 HD22 0.01 0.01 0.18 -0.04 7.74 7.90 1a79C1 LYS 67 H 0.01 0.02 -0.67 -0.55 8.42 7.23 1a79C1 LYS 67 HA 0.01 0.23 0.84 -0.75 4.32 4.65 1a79C1 LYS 67 HB2 0.01 -0.08 -0.02 -0.04 1.87 1.74 1a79C1 LYS 67 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 1a79C1 LYS 67 HG2 0.01 0.09 0.04 -0.04 1.46 1.57 1a79C1 LYS 67 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 1a79C1 LYS 67 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.59 1a79C1 LYS 67 HD3 0.02 -0.05 -0.10 -0.04 1.68 1.51 1a79C1 LYS 67 HE2 0.02 0.11 -0.03 -0.04 2.99 3.05 1a79C1 LYS 67 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.90 1a79C1 PRO 68 HA 0.01 0.19 0.49 -0.51 4.44 4.63 1a79C1 PRO 68 HB2 0.02 0.00 -0.01 -0.04 2.28 2.25 1a79C1 PRO 68 HB3 0.02 -0.08 0.05 -0.04 2.02 1.97 1a79C1 PRO 68 HG2 0.02 0.05 0.04 -0.04 2.03 2.10 1a79C1 PRO 68 HG3 0.02 0.03 -0.05 -0.04 2.03 1.99 1a79C1 PRO 68 HD2 0.02 0.06 0.19 -0.04 3.68 3.90 1a79C1 PRO 68 HD3 0.01 0.39 0.23 -0.04 3.65 4.24 1a79C1 LEU 69 H -0.00 0.71 0.43 -0.55 8.37 8.96 1a79C1 LEU 69 HA 0.02 0.07 0.64 -0.75 4.35 4.31 1a79C1 LEU 69 HB2 -0.05 -0.03 0.08 -0.04 1.64 1.60 1a79C1 LEU 69 HB3 -0.02 -0.12 0.07 -0.04 1.64 1.53 1a79C1 LEU 69 HG 0.00 0.05 0.09 -0.04 1.64 1.74 1a79C1 LEU 69 HD13 -0.17 -0.02 -0.12 -0.04 0.93 0.58 1a79C1 LEU 69 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.88 1a79C1 SER 70 H 0.03 0.08 0.20 -0.55 8.46 8.21 1a79C1 SER 70 HA 0.06 0.24 0.53 -0.75 4.49 4.57 1a79C1 SER 70 HB2 0.07 0.01 0.16 -0.04 3.95 4.15 1a79C1 SER 70 HB3 0.04 0.16 0.13 -0.04 3.93 4.22 1a79C1 PHE 71 H 0.19 0.26 0.16 -0.55 8.34 8.40 1a79C1 PHE 71 HA -0.02 0.11 0.39 -0.75 4.62 4.35 1a79C1 PHE 71 HB2 -0.02 0.13 0.11 -0.04 3.15 3.32 1a79C1 PHE 71 HB3 -0.03 -0.05 0.13 -0.04 3.06 3.08 1a79C1 PHE 71 HD2 -0.07 -0.01 -0.13 -0.04 7.28 7.03 1a79C1 PHE 71 HE2 -0.14 0.09 -0.08 -0.04 7.38 7.22 1a79C1 PHE 71 HZ -0.26 0.01 -0.08 -0.04 7.32 6.95 1a79C1 GLU 72 H 0.20 0.13 -0.12 -0.55 8.60 8.26 1a79C1 GLU 72 HA 0.10 0.10 0.33 -0.75 4.29 4.07 1a79C1 GLU 72 HB2 0.08 -0.02 -0.01 -0.04 2.09 2.09 1a79C1 GLU 72 HB3 0.07 0.06 0.01 -0.04 1.99 2.09 1a79C1 GLU 72 HG2 0.05 0.07 0.01 -0.04 2.34 2.43 1a79C1 GLU 72 HG3 0.09 0.05 0.01 -0.04 2.34 2.45 1a79C1 GLU 73 H 0.04 0.06 -0.64 -0.55 8.60 7.52 1a79C1 GLU 73 HA 0.05 0.10 0.44 -0.75 4.29 4.12 1a79C1 GLU 73 HB2 0.02 -0.12 0.22 -0.04 2.09 2.17 1a79C1 GLU 73 HB3 0.00 0.03 0.05 -0.04 1.99 2.04 1a79C1 GLU 73 HG2 0.04 0.05 0.03 -0.04 2.34 2.42 1a79C1 GLU 73 HG3 0.04 0.04 0.03 -0.04 2.34 2.41 1a79C1 LEU 74 H -0.06 0.59 -0.01 -0.55 8.37 8.35 1a79C1 LEU 74 HA -0.13 0.00 0.35 -0.75 4.35 3.83 1a79C1 LEU 74 HB2 -0.15 0.01 0.01 -0.04 1.64 1.48 1a79C1 LEU 74 HB3 -0.20 0.09 0.07 -0.04 1.64 1.56 1a79C1 LEU 74 HG -0.20 -0.00 -0.27 -0.04 1.64 1.12 1a79C1 LEU 74 HD13 -0.26 -0.02 -0.05 -0.04 0.93 0.55 1a79C1 LEU 74 HD23 -0.16 0.00 -0.20 -0.04 0.89 0.49 1a79C1 TYR 75 H -0.15 0.71 -0.21 -0.55 8.29 8.09 1a79C1 TYR 75 HA -0.29 -0.05 0.27 -0.75 4.56 3.73 1a79C1 TYR 75 HB2 -0.70 0.03 0.03 -0.04 3.06 2.37 1a79C1 TYR 75 HB3 -0.20 0.03 0.07 -0.04 2.98 2.84 1a79C1 TYR 75 HD2 -0.23 0.04 -0.17 -0.04 7.15 6.75 1a79C1 TYR 75 HE2 0.02 0.01 -0.07 -0.04 6.85 6.76 1a79C1 GLU 76 H 0.10 0.48 -0.30 -0.55 8.60 8.34 1a79C1 GLU 76 HA -0.02 0.00 0.44 -0.75 4.29 3.95 1a79C1 GLU 76 HB2 0.11 0.18 0.19 -0.04 2.09 2.53 1a79C1 GLU 76 HB3 0.06 0.03 0.08 -0.04 1.99 2.11 1a79C1 GLU 76 HG2 0.06 -0.01 0.02 -0.04 2.34 2.36 1a79C1 GLU 76 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.27 1a79C1 TYR 77 H 0.07 0.50 -0.13 -0.55 8.29 8.18 1a79C1 TYR 77 HA -0.08 0.02 0.41 -0.75 4.56 4.16 1a79C1 TYR 77 HB2 -0.10 -0.03 0.10 -0.04 3.06 3.00 1a79C1 TYR 77 HB3 -0.15 0.19 0.25 -0.04 2.98 3.23 1a79C1 TYR 77 HD2 -0.14 -0.01 -0.11 -0.04 7.15 6.86 1a79C1 TYR 77 HE2 -0.17 0.07 -0.02 -0.04 6.85 6.69 1a79C1 ALA 78 H 0.04 0.69 -0.03 -0.55 8.40 8.56 1a79C1 ALA 78 HA -0.07 -0.02 0.35 -0.75 4.34 3.85 1a79C1 ALA 78 HB3 -0.15 0.00 0.00 -0.04 1.41 1.23 1a79C1 ARG 79 H -0.35 0.65 -0.16 -0.55 8.46 8.06 1a79C1 ARG 79 HA -0.24 -0.08 0.39 -0.75 4.34 3.65 1a79C1 ARG 79 HB2 -0.38 0.15 0.20 -0.04 1.90 1.83 1a79C1 ARG 79 HB3 -0.15 0.04 -0.03 -0.04 1.80 1.63 1a79C1 ARG 79 HG2 -0.18 -0.07 0.09 -0.04 1.67 1.47 1a79C1 ARG 79 HG3 -0.60 -0.04 -0.00 -0.04 1.67 0.99 1a79C1 ARG 79 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 1a79C1 ARG 79 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.18 1a79C1 ASN 80 H -0.19 0.43 -0.46 -0.55 8.53 7.77 1a79C1 ASN 80 HA -0.11 0.05 0.52 -0.75 4.76 4.46 1a79C1 ASN 80 HB2 -0.20 0.23 0.24 -0.04 2.88 3.11 1a79C1 ASN 80 HB3 -0.17 -0.09 0.00 -0.04 2.79 2.49 1a79C1 ASN 80 HD21 -0.04 -0.04 0.01 -0.04 7.03 6.91 1a79C1 ASN 80 HD22 -0.08 -0.02 0.03 -0.04 7.74 7.63 1a79C1 VAL 81 H -0.27 0.32 -0.02 -0.55 8.24 7.72 1a79C1 VAL 81 HA -0.16 0.15 0.79 -0.75 4.13 4.17 1a79C1 VAL 81 HB -0.14 -0.08 0.06 -0.04 2.12 1.91 1a79C1 VAL 81 HG13 -0.34 -0.01 -0.04 -0.04 0.97 0.55 1a79C1 VAL 81 HG23 -0.29 0.08 -0.02 -0.04 0.95 0.67 1a79C1 GLU 82 H -0.13 0.55 -0.21 -0.55 8.60 8.26 1a79C1 GLU 82 HA -0.07 0.11 0.93 -0.75 4.29 4.49 1a79C1 GLU 82 HB2 -0.09 0.10 0.06 -0.04 2.09 2.13 1a79C1 GLU 82 HB3 -0.06 -0.16 -0.06 -0.04 1.99 1.67 1a79C1 GLU 82 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.25 1a79C1 GLU 82 HG3 -0.07 0.11 -0.44 -0.04 2.34 1.90 1a79C1 GLU 83 H -0.06 0.17 0.07 -0.55 8.60 8.23 1a79C1 GLU 83 HA -0.05 0.16 0.37 -0.75 4.29 4.01 1a79C1 GLU 83 HB2 -0.05 -0.01 0.19 -0.04 2.09 2.17 1a79C1 GLU 83 HB3 -0.05 -0.02 0.07 -0.04 1.99 1.96 1a79C1 GLU 83 HG2 -0.04 0.03 0.06 -0.04 2.34 2.35 1a79C1 GLU 83 HG3 -0.04 0.04 0.06 -0.04 2.34 2.36 1a79C1 ARG 84 H -0.06 0.10 -0.07 -0.55 8.46 7.88 1a79C1 ARG 84 HA -0.03 0.24 0.76 -0.75 4.34 4.55 1a79C1 ARG 84 HB2 -0.06 -0.07 0.11 -0.04 1.90 1.84 1a79C1 ARG 84 HB3 -0.06 0.04 0.11 -0.04 1.80 1.85 1a79C1 ARG 84 HG2 -0.06 -0.12 0.08 -0.04 1.67 1.52 1a79C1 ARG 84 HG3 -0.09 0.03 0.02 -0.04 1.67 1.59 1a79C1 ARG 84 HD2 -0.07 0.03 -0.03 -0.04 3.22 3.11 1a79C1 ARG 84 HD3 -0.09 0.05 0.01 -0.04 3.22 3.14 1a79C1 LEU 85 H -0.05 0.63 -0.48 -0.55 8.37 7.91 1a79C1 LEU 85 HA 0.00 -0.05 0.21 -0.75 4.35 3.75 1a79C1 LEU 85 HB2 -0.11 0.08 -0.06 -0.04 1.64 1.52 1a79C1 LEU 85 HB3 -0.15 0.12 -0.01 -0.04 1.64 1.57 1a79C1 LEU 85 HG -0.03 -0.09 -0.26 -0.04 1.64 1.22 1a79C1 LEU 85 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.60 1a79C1 LEU 85 HD23 -0.52 0.00 -0.19 -0.04 0.89 0.13 1a79C1 CYS 86 H 0.01 0.21 -0.26 -0.55 8.50 7.92 1a79C1 CYS 86 HA 0.24 0.07 0.41 -0.75 4.58 4.54 1a79C1 CYS 86 HB2 0.11 0.06 0.08 -0.04 2.97 3.19 1a79C1 CYS 86 HB3 0.08 -0.05 0.06 -0.04 2.97 3.03 1a79C1 LEU 87 H 0.06 0.15 -0.11 -0.55 8.37 7.92 1a79C1 LEU 87 HA 0.08 0.07 0.32 -0.75 4.35 4.07 1a79C1 LEU 87 HB2 -0.00 0.04 0.09 -0.04 1.64 1.73 1a79C1 LEU 87 HB3 0.00 -0.02 -0.11 -0.04 1.64 1.48 1a79C1 LEU 87 HG 0.02 -0.03 0.03 -0.04 1.64 1.61 1a79C1 LEU 87 HD13 -0.05 0.01 -0.11 -0.04 0.93 0.74 1a79C1 LEU 87 HD23 0.03 0.01 -0.12 -0.04 0.89 0.76 1a79C1 LYS 88 H 0.07 0.48 -0.11 -0.55 8.42 8.30 1a79C1 LYS 88 HA 0.31 0.00 0.31 -0.75 4.32 4.19 1a79C1 LYS 88 HB2 0.12 0.05 -0.03 -0.04 1.87 1.97 1a79C1 LYS 88 HB3 0.26 -0.02 -0.05 -0.04 1.79 1.93 1a79C1 LYS 88 HG2 -0.16 -0.03 -0.02 -0.04 1.46 1.20 1a79C1 LYS 88 HG3 -0.04 0.13 -0.01 -0.04 1.46 1.50 1a79C1 LYS 88 HD2 -0.12 -0.00 -0.06 -0.04 1.69 1.47 1a79C1 LYS 88 HD3 -0.03 -0.04 -0.13 -0.04 1.68 1.44 1a79C1 LYS 88 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.85 1a79C1 LYS 88 HE3 -0.47 -0.02 -0.03 -0.04 2.99 2.43 1a79C1 TYR 89 H 0.27 0.61 -0.26 -0.55 8.29 8.36 1a79C1 TYR 89 HA 0.15 -0.04 0.40 -0.75 4.56 4.31 1a79C1 TYR 89 HB2 0.11 -0.04 0.10 -0.04 3.06 3.19 1a79C1 TYR 89 HB3 0.18 0.13 0.18 -0.04 2.98 3.43 1a79C1 TYR 89 HD2 0.20 0.00 -0.01 -0.04 7.15 7.30 1a79C1 TYR 89 HE2 0.34 0.00 -0.09 -0.04 6.85 7.07 1a79C1 LEU 90 H 0.20 0.61 -0.03 -0.55 8.37 8.60 1a79C1 LEU 90 HA -0.13 0.01 0.38 -0.75 4.35 3.85 1a79C1 LEU 90 HB2 0.11 0.18 0.20 -0.04 1.64 2.08 1a79C1 LEU 90 HB3 0.04 -0.02 -0.06 -0.04 1.64 1.57 1a79C1 LEU 90 HG 0.06 0.17 0.07 -0.04 1.64 1.89 1a79C1 LEU 90 HD13 0.17 -0.02 0.03 -0.04 0.93 1.06 1a79C1 LEU 90 HD23 0.13 -0.00 -0.03 -0.04 0.89 0.95 1a79C1 VAL 91 H 0.10 0.57 -0.17 -0.55 8.24 8.19 1a79C1 VAL 91 HA 0.03 0.05 0.43 -0.75 4.13 3.88 1a79C1 VAL 91 HB 0.35 0.04 -0.02 -0.04 2.12 2.45 1a79C1 VAL 91 HG13 0.21 -0.02 -0.17 -0.04 0.97 0.95 1a79C1 VAL 91 HG23 0.05 0.02 -0.09 -0.04 0.95 0.89 1a79C1 TYR 92 H 0.08 0.60 -0.21 -0.55 8.29 8.21 1a79C1 TYR 92 HA -0.65 -0.01 0.37 -0.75 4.56 3.52 1a79C1 TYR 92 HB2 -0.29 -0.01 0.06 -0.04 3.06 2.78 1a79C1 TYR 92 HB3 -0.16 0.09 0.21 -0.04 2.98 3.08 1a79C1 TYR 92 HD2 -0.40 0.01 -0.16 -0.04 7.15 6.56 1a79C1 TYR 92 HE2 -0.33 0.13 -0.04 -0.04 6.85 6.57 1a79C1 LYS 93 H -0.18 0.73 0.00 -0.55 8.42 8.42 1a79C1 LYS 93 HA -0.32 0.01 0.38 -0.75 4.32 3.64 1a79C1 LYS 93 HB2 -0.27 -0.05 0.08 -0.04 1.87 1.59 1a79C1 LYS 93 HB3 -0.31 0.13 0.13 -0.04 1.79 1.69 1a79C1 LYS 93 HG2 0.04 0.01 -0.31 -0.04 1.46 1.16 1a79C1 LYS 93 HG3 0.29 -0.01 0.00 -0.04 1.46 1.70 1a79C1 LYS 93 HD2 -0.07 -0.04 -0.04 -0.04 1.69 1.49 1a79C1 LYS 93 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.58 1a79C1 LYS 93 HE2 0.05 0.02 -0.04 -0.04 2.99 2.97 1a79C1 LYS 93 HE3 0.09 -0.02 -0.04 -0.04 2.99 2.98 1a79C1 ASP 94 H -0.11 0.42 -0.33 -0.55 8.40 7.83 1a79C1 ASP 94 HA -0.02 0.05 0.45 -0.75 4.63 4.36 1a79C1 ASP 94 HB2 0.00 0.09 0.12 -0.04 2.71 2.88 1a79C1 ASP 94 HB3 0.04 0.02 0.11 -0.04 2.70 2.84 1a79C1 LEU 95 H -0.17 0.63 -0.06 -0.55 8.37 8.22 1a79C1 LEU 95 HA -0.08 0.02 0.43 -0.75 4.35 3.97 1a79C1 LEU 95 HB2 -0.35 0.10 0.07 -0.04 1.64 1.43 1a79C1 LEU 95 HB3 -0.28 -0.06 -0.08 -0.04 1.64 1.18 1a79C1 LEU 95 HG -0.03 0.01 -0.02 -0.04 1.64 1.55 1a79C1 LEU 95 HD13 -0.09 -0.02 -0.16 -0.04 0.93 0.62 1a79C1 LEU 95 HD23 -0.56 -0.01 -0.09 -0.04 0.89 0.18 1a79C1 ARG 96 H -0.43 0.61 -0.19 -0.55 8.46 7.89 1a79C1 ARG 96 HA -0.29 0.26 0.47 -0.75 4.34 4.03 1a79C1 ARG 96 HB2 -1.07 0.15 0.10 -0.04 1.90 1.03 1a79C1 ARG 96 HB3 -0.57 0.03 0.05 -0.04 1.80 1.27 1a79C1 ARG 96 HG2 -0.76 -0.10 -0.01 -0.04 1.67 0.76 1a79C1 ARG 96 HG3 -0.20 0.01 -0.03 -0.04 1.67 1.40 1a79C1 ARG 96 HD2 -0.22 0.13 0.12 -0.04 3.22 3.21 1a79C1 ARG 96 HD3 -0.45 -0.06 0.11 -0.04 3.22 2.79 1a79C1 THR 97 H -0.11 0.50 -0.16 -0.55 8.28 7.96 1a79C1 THR 97 HA 0.04 0.02 0.41 -0.75 4.39 4.10 1a79C1 THR 97 HB -0.00 0.14 0.21 -0.04 4.32 4.63 1a79C1 THR 97 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.11 1a79C1 ARG 98 H -0.02 0.34 -0.33 -0.55 8.46 7.89 1a79C1 ARG 98 HA -0.03 0.03 0.46 -0.75 4.34 4.05 1a79C1 ARG 98 HB2 0.17 0.05 0.08 -0.04 1.90 2.15 1a79C1 ARG 98 HB3 0.02 -0.08 0.13 -0.04 1.80 1.84 1a79C1 ARG 98 HG2 -0.00 -0.05 0.02 -0.04 1.67 1.59 1a79C1 ARG 98 HG3 -0.00 0.41 0.11 -0.04 1.67 2.14 1a79C1 ARG 98 HD2 -0.10 -0.06 -0.08 -0.04 3.22 2.95 1a79C1 ARG 98 HD3 -0.04 -0.04 -0.02 -0.04 3.22 3.08 1a79C1 GLY 99 H -0.06 0.49 -0.82 -0.55 8.43 7.50 1a79C1 GLY 99 HA2 -0.07 0.07 0.31 -0.51 4.01 3.80 1a79C1 GLY 99 HA3 -0.15 0.02 0.68 -0.51 4.01 4.05 1a79C1 TYR 100 H 0.02 0.36 -0.08 -0.55 8.29 8.04 1a79C1 TYR 100 HA -0.06 0.06 0.50 -0.75 4.56 4.31 1a79C1 TYR 100 HB2 -0.18 0.08 -0.11 -0.04 3.06 2.80 1a79C1 TYR 100 HB3 -0.09 -0.08 -0.15 -0.04 2.98 2.61 1a79C1 TYR 100 HD2 -0.09 0.11 -0.15 -0.04 7.15 6.99 1a79C1 TYR 100 HE2 -0.05 -0.02 -0.11 -0.04 6.85 6.62 1a79C1 ILE 101 H 0.10 0.52 0.15 -0.55 8.25 8.48 1a79C1 ILE 101 HA -0.12 0.20 0.70 -0.75 4.18 4.22 1a79C1 ILE 101 HB 0.02 -0.17 0.18 -0.04 1.89 1.89 1a79C1 ILE 101 HG12 -0.32 0.09 -0.01 -0.04 1.49 1.21 1a79C1 ILE 101 HG13 -0.14 0.05 -0.11 -0.04 1.21 0.97 1a79C1 ILE 101 HG23 -0.20 0.00 -0.12 -0.04 0.93 0.56 1a79C1 ILE 101 HD13 -0.40 0.01 -0.02 -0.04 0.88 0.43 1a79C1 VAL 102 H -0.16 0.27 0.05 -0.55 8.24 7.85 1a79C1 VAL 102 HA 0.00 0.12 0.77 -0.75 4.13 4.28 1a79C1 VAL 102 HB -0.36 -0.03 0.09 -0.04 2.12 1.78 1a79C1 VAL 102 HG13 -0.45 -0.02 -0.13 -0.04 0.97 0.33 1a79C1 VAL 102 HG23 -0.45 0.06 -0.20 -0.04 0.95 0.32 1a79C1 LYS 103 H 0.18 0.55 0.37 -0.55 8.42 8.96 1a79C1 LYS 103 HA 0.19 0.13 0.84 -0.75 4.32 4.73 1a79C1 LYS 103 HB2 0.29 0.09 0.07 -0.04 1.87 2.28 1a79C1 LYS 103 HB3 0.21 -0.09 0.16 -0.04 1.79 2.02 1a79C1 LYS 103 HG2 0.16 0.02 -0.36 -0.04 1.46 1.24 1a79C1 LYS 103 HG3 0.19 0.01 -0.06 -0.04 1.46 1.56 1a79C1 LYS 103 HD2 0.10 -0.05 0.01 -0.04 1.69 1.71 1a79C1 LYS 103 HD3 0.13 -0.01 0.08 -0.04 1.68 1.84 1a79C1 LYS 103 HE2 0.02 0.01 -0.15 -0.04 2.99 2.83 1a79C1 LYS 103 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 1a79C1 THR 104 H 0.18 0.12 0.18 -0.55 8.28 8.21 1a79C1 THR 104 HA 0.23 0.27 0.71 -0.75 4.39 4.84 1a79C1 THR 104 HB 0.12 0.00 0.15 -0.04 4.32 4.55 1a79C1 THR 104 HG23 0.10 0.00 0.04 -0.04 1.22 1.33 1a79C1 GLY 105 H 0.06 0.58 -0.12 -0.55 8.43 8.41 1a79C1 GLY 105 HA2 0.25 0.22 0.62 -0.51 4.01 4.59 1a79C1 GLY 105 HA3 0.14 0.06 -0.17 -0.51 4.01 3.52 1a79C1 LEU 106 H 0.07 0.06 -0.18 -0.55 8.37 7.77 1a79C1 LEU 106 HA 0.01 0.13 0.37 -0.75 4.35 4.10 1a79C1 LEU 106 HB2 0.01 -0.00 0.12 -0.04 1.64 1.73 1a79C1 LEU 106 HB3 0.02 -0.02 0.07 -0.04 1.64 1.66 1a79C1 LEU 106 HG -0.01 0.03 -0.20 -0.04 1.64 1.42 1a79C1 LEU 106 HD13 -0.02 0.00 0.02 -0.04 0.93 0.90 1a79C1 LEU 106 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 1a79C1 LYS 107 H 0.00 0.12 -0.21 -0.55 8.42 7.78 1a79C1 LYS 107 HA -0.11 0.05 0.29 -0.75 4.32 3.79 1a79C1 LYS 107 HB2 -0.30 0.00 -0.02 -0.04 1.87 1.52 1a79C1 LYS 107 HB3 -0.50 0.07 -0.02 -0.04 1.79 1.30 1a79C1 LYS 107 HG2 -0.10 0.01 0.03 -0.04 1.46 1.36 1a79C1 LYS 107 HG3 -0.06 -0.07 0.02 -0.04 1.46 1.31 1a79C1 LYS 107 HD2 -0.08 0.03 -0.01 -0.04 1.69 1.59 1a79C1 LYS 107 HD3 -0.15 0.04 -0.01 -0.04 1.68 1.52 1a79C1 LYS 107 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1a79C1 LYS 107 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.89 1a79C1 TYR 108 H 0.17 0.37 -0.60 -0.55 8.29 7.69 1a79C1 TYR 108 HA 0.03 0.22 0.91 -0.75 4.56 4.97 1a79C1 TYR 108 HB2 0.08 -0.01 -0.03 -0.04 3.06 3.06 1a79C1 TYR 108 HB3 0.07 -0.01 0.07 -0.04 2.98 3.07 1a79C1 TYR 108 HD2 0.02 -0.00 -0.10 -0.04 7.15 7.03 1a79C1 TYR 108 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.76 1a79C1 GLY 109 H 0.07 0.69 0.04 -0.55 8.43 8.68 1a79C1 GLY 109 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 1a79C1 GLY 109 HA3 0.06 0.04 0.47 -0.51 4.01 4.07 1a79C1 ALA 110 H 0.11 0.38 -0.25 -0.55 8.40 8.09 1a79C1 ALA 110 HA -0.18 0.14 0.81 -0.75 4.34 4.36 1a79C1 ALA 110 HB3 0.11 0.06 -0.05 -0.04 1.41 1.49 1a79C1 ASP 111 H -0.26 0.44 0.42 -0.55 8.40 8.45 1a79C1 ASP 111 HA -0.37 0.04 0.53 -0.75 4.63 4.08 1a79C1 ASP 111 HB2 -0.49 0.09 0.12 -0.04 2.71 2.39 1a79C1 ASP 111 HB3 -1.47 -0.02 -0.03 -0.04 2.70 1.14 1a79C1 PHE 112 H -0.08 0.34 0.21 -0.55 8.34 8.26 1a79C1 PHE 112 HA 0.07 0.22 1.00 -0.75 4.62 5.16 1a79C1 PHE 112 HB2 0.02 -0.08 -0.15 -0.04 3.15 2.91 1a79C1 PHE 112 HB3 0.07 0.17 0.07 -0.04 3.06 3.32 1a79C1 PHE 112 HD2 0.07 0.06 -0.19 -0.04 7.28 7.18 1a79C1 PHE 112 HE2 0.06 -0.05 -0.15 -0.04 7.38 7.20 1a79C1 PHE 112 HZ 0.09 0.07 0.03 -0.04 7.32 7.47 1a79C1 ARG 113 H 0.24 0.61 0.10 -0.55 8.46 8.86 1a79C1 ARG 113 HA 0.05 0.31 0.83 -0.75 4.34 4.77 1a79C1 ARG 113 HB2 -0.04 0.08 0.09 -0.04 1.90 1.99 1a79C1 ARG 113 HB3 0.13 -0.03 -0.24 -0.04 1.80 1.62 1a79C1 ARG 113 HG2 0.19 -0.13 -0.07 -0.04 1.67 1.62 1a79C1 ARG 113 HG3 -0.09 0.00 -0.24 -0.04 1.67 1.30 1a79C1 ARG 113 HD2 0.16 -0.01 -0.03 -0.04 3.22 3.30 1a79C1 ARG 113 HD3 0.22 -0.01 -0.02 -0.04 3.22 3.36 1a79C1 LEU 114 H 0.00 0.47 0.21 -0.55 8.37 8.51 1a79C1 LEU 114 HA 0.09 0.42 1.24 -0.75 4.35 5.35 1a79C1 LEU 114 HB2 0.00 -0.07 -0.09 -0.04 1.64 1.44 1a79C1 LEU 114 HB3 -0.04 0.08 -0.09 -0.04 1.64 1.55 1a79C1 LEU 114 HG -0.04 -0.07 -0.38 -0.04 1.64 1.11 1a79C1 LEU 114 HD13 -0.72 0.01 -0.20 -0.04 0.93 -0.03 1a79C1 LEU 114 HD23 -0.13 0.03 -0.31 -0.04 0.89 0.43 1a79C1 TYR 115 H 0.27 0.51 0.30 -0.55 8.29 8.82 1a79C1 TYR 115 HA 0.07 0.08 0.91 -0.75 4.56 4.87 1a79C1 TYR 115 HB2 -0.05 0.06 0.11 -0.04 3.06 3.14 1a79C1 TYR 115 HB3 -0.03 0.00 0.03 -0.04 2.98 2.94 1a79C1 TYR 115 HD2 0.01 0.07 -0.17 -0.04 7.15 7.02 1a79C1 TYR 115 HE2 0.06 0.18 -0.26 -0.04 6.85 6.78 1a79C1 GLU 116 H 0.15 0.12 0.14 -0.55 8.60 8.46 1a79C1 GLU 116 HA 0.00 0.11 0.44 -0.75 4.29 4.09 1a79C1 GLU 116 HB2 0.03 -0.03 0.01 -0.04 2.09 2.06 1a79C1 GLU 116 HB3 -0.02 0.00 0.08 -0.04 1.99 2.01 1a79C1 GLU 116 HG2 0.09 -0.04 0.09 -0.04 2.34 2.44 1a79C1 GLU 116 HG3 0.04 0.05 0.02 -0.04 2.34 2.41 1a79C1 ARG 117 H -0.17 0.14 0.14 -0.55 8.46 8.01 1a79C1 ARG 117 HA -0.09 0.24 0.48 -0.75 4.34 4.22 1a79C1 ARG 117 HB2 -0.13 0.36 0.26 -0.04 1.90 2.35 1a79C1 ARG 117 HB3 -0.14 -0.15 0.17 -0.04 1.80 1.64 1a79C1 ARG 117 HG2 -0.04 -0.04 -0.44 -0.04 1.67 1.11 1a79C1 ARG 117 HG3 -0.03 0.04 0.00 -0.04 1.67 1.64 1a79C1 ARG 117 HD2 -0.08 -0.03 0.03 -0.04 3.22 3.10 1a79C1 ARG 117 HD3 -0.03 -0.05 -0.03 -0.04 3.22 3.06 1a79C1 GLY 118 H -0.04 -0.03 -0.33 -0.55 8.43 7.49 1a79C1 GLY 118 HA2 -0.01 0.26 0.75 -0.51 4.01 4.50 1a79C1 GLY 118 HA3 -0.01 -0.05 0.29 -0.51 4.01 3.73 1a79C1 ALA 119 H -0.02 0.64 -0.48 -0.55 8.40 7.99 1a79C1 ALA 119 HA 0.02 0.05 0.55 -0.75 4.34 4.21 1a79C1 ALA 119 HB3 0.10 -0.02 0.01 -0.04 1.41 1.46 1a79C1 ASN 120 H 0.02 0.16 0.09 -0.55 8.53 8.25 1a79C1 ASN 120 HA 0.00 0.24 0.77 -0.75 4.76 5.02 1a79C1 ASN 120 HB2 0.01 0.13 0.12 -0.04 2.88 3.10 1a79C1 ASN 120 HB3 0.01 -0.04 0.28 -0.04 2.79 3.00 1a79C1 ASN 120 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 1a79C1 ASN 120 HD22 0.01 0.06 0.05 -0.04 7.74 7.81 1a79C1 ILE 121 H -0.21 0.39 -0.15 -0.55 8.25 7.73 1a79C1 ILE 121 HA -0.25 0.08 0.18 -0.75 4.18 3.43 1a79C1 ILE 121 HB -1.30 0.02 0.03 -0.04 1.89 0.61 1a79C1 ILE 121 HG12 -0.07 -0.05 -0.05 -0.04 1.49 1.27 1a79C1 ILE 121 HG13 -0.15 0.03 -0.39 -0.04 1.21 0.66 1a79C1 ILE 121 HG23 -0.80 0.02 -0.04 -0.04 0.93 0.07 1a79C1 ILE 121 HD13 -0.10 0.01 -0.05 -0.04 0.88 0.70 1a79C1 ASP 122 H -0.03 -0.05 -0.65 -0.55 8.40 7.13 1a79C1 ASP 122 HA 0.00 0.14 0.56 -0.75 4.63 4.57 1a79C1 ASP 122 HB2 0.00 -0.06 0.03 -0.04 2.71 2.65 1a79C1 ASP 122 HB3 0.00 0.02 -0.00 -0.04 2.70 2.68 1a79C1 LYS 123 H -0.00 0.19 0.04 -0.55 8.42 8.10 1a79C1 LYS 123 HA -0.02 0.17 0.81 -0.75 4.32 4.53 1a79C1 LYS 123 HB2 -0.00 -0.03 0.16 -0.04 1.87 1.96 1a79C1 LYS 123 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.75 1a79C1 LYS 123 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.42 1a79C1 LYS 123 HG3 -0.01 0.06 -0.02 -0.04 1.46 1.44 1a79C1 LYS 123 HD2 0.00 -0.03 -0.18 -0.04 1.69 1.44 1a79C1 LYS 123 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 1a79C1 LYS 123 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 1a79C1 LYS 123 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1a79C1 GLU 124 H 0.03 0.59 0.15 -0.55 8.60 8.82 1a79C1 GLU 124 HA -0.02 0.13 0.69 -0.75 4.29 4.34 1a79C1 GLU 124 HB2 0.12 -0.04 -0.12 -0.04 2.09 2.01 1a79C1 GLU 124 HB3 0.18 0.13 -0.06 -0.04 1.99 2.20 1a79C1 GLU 124 HG2 0.06 0.02 0.04 -0.04 2.34 2.41 1a79C1 GLU 124 HG3 0.02 0.06 -0.00 -0.04 2.34 2.38 1a79C1 HIS 125 H 0.10 0.10 0.15 -0.55 8.41 8.21 1a79C1 HIS 125 HA 0.08 0.15 0.71 -0.75 4.63 4.81 1a79C1 HIS 125 HB2 -0.01 -0.07 0.11 -0.04 3.26 3.26 1a79C1 HIS 125 HB3 -0.05 0.19 0.01 -0.04 3.20 3.31 1a79C1 HIS 125 HD2 0.08 0.00 0.02 -0.04 6.97 7.02 1a79C1 HIS 125 HE1 0.02 -0.03 -0.00 -0.04 7.75 7.69 1a79C1 SER 126 H -0.14 0.11 0.11 -0.55 8.46 7.98 1a79C1 SER 126 HA -0.96 0.03 0.40 -0.75 4.49 3.20 1a79C1 SER 126 HB2 -0.34 -0.02 0.02 -0.04 3.95 3.57 1a79C1 SER 126 HB3 -0.67 -0.01 -0.04 -0.04 3.93 3.17 1a79C1 VAL 127 H -0.17 0.55 0.44 -0.55 8.24 8.51 1a79C1 VAL 127 HA -0.17 0.24 0.87 -0.75 4.13 4.32 1a79C1 VAL 127 HB -0.06 0.00 0.10 -0.04 2.12 2.12 1a79C1 VAL 127 HG13 0.09 0.01 -0.12 -0.04 0.97 0.91 1a79C1 VAL 127 HG23 -0.22 -0.01 0.10 -0.04 0.95 0.77 1a79C1 TYR 128 H -0.04 0.20 0.19 -0.55 8.29 8.08 1a79C1 TYR 128 HA -0.10 0.43 0.93 -0.75 4.56 5.07 1a79C1 TYR 128 HB2 -0.16 -0.12 -0.04 -0.04 3.06 2.70 1a79C1 TYR 128 HB3 -0.10 0.01 -0.25 -0.04 2.98 2.60 1a79C1 TYR 128 HD2 -0.07 -0.02 -0.33 -0.04 7.15 6.69 1a79C1 TYR 128 HE2 0.02 0.01 -0.14 -0.04 6.85 6.70 1a79C1 LEU 129 H 0.12 0.60 0.33 -0.55 8.37 8.87 1a79C1 LEU 129 HA 0.05 0.18 0.90 -0.75 4.35 4.72 1a79C1 LEU 129 HB2 -0.08 0.12 0.02 -0.04 1.64 1.66 1a79C1 LEU 129 HB3 0.25 -0.06 -0.03 -0.04 1.64 1.76 1a79C1 LEU 129 HG -0.02 -0.04 -0.02 -0.04 1.64 1.52 1a79C1 LEU 129 HD13 -0.56 0.01 -0.07 -0.04 0.93 0.27 1a79C1 LEU 129 HD23 -0.28 0.01 -0.14 -0.04 0.89 0.45 1a79C1 VAL 130 H 0.17 0.75 0.25 -0.55 8.24 8.86 1a79C1 VAL 130 HA 0.30 0.35 1.27 -0.75 4.13 5.30 1a79C1 VAL 130 HB 0.32 -0.15 -0.02 -0.04 2.12 2.23 1a79C1 VAL 130 HG13 0.23 0.00 -0.20 -0.04 0.97 0.96 1a79C1 VAL 130 HG23 0.07 0.02 -0.37 -0.04 0.95 0.63 1a79C1 LYS 131 H 0.07 0.69 0.42 -0.55 8.42 9.05 1a79C1 LYS 131 HA -0.34 -0.04 1.00 -0.75 4.32 4.18 1a79C1 LYS 131 HB2 -1.59 0.03 -0.02 -0.04 1.87 0.25 1a79C1 LYS 131 HB3 -0.33 -0.01 0.11 -0.04 1.79 1.52 1a79C1 LYS 131 HG2 -0.64 0.06 -0.02 -0.04 1.46 0.82 1a79C1 LYS 131 HG3 -0.49 -0.06 0.19 -0.04 1.46 1.06 1a79C1 LYS 131 HD2 -0.59 0.08 0.06 -0.04 1.69 1.19 1a79C1 LYS 131 HD3 -0.57 -0.03 0.04 -0.04 1.68 1.07 1a79C1 LYS 131 HE2 0.09 -0.03 0.03 -0.04 2.99 3.03 1a79C1 LYS 131 HE3 -0.28 -0.04 0.07 -0.04 2.99 2.70 1a79C1 VAL 132 H -0.34 0.12 0.18 -0.55 8.24 7.66 1a79C1 VAL 132 HA -0.00 0.31 1.04 -0.75 4.13 4.73 1a79C1 VAL 132 HB -0.18 -0.04 -0.01 -0.04 2.12 1.85 1a79C1 VAL 132 HG13 -0.00 0.01 -0.15 -0.04 0.97 0.78 1a79C1 VAL 132 HG23 -0.01 -0.02 -0.16 -0.04 0.95 0.72 1a79C1 PHE 133 H 0.10 0.70 0.42 -0.55 8.34 9.01 1a79C1 PHE 133 HA -0.06 0.16 0.77 -0.75 4.62 4.74 1a79C1 PHE 133 HB2 -0.12 -0.04 -0.10 -0.04 3.15 2.85 1a79C1 PHE 133 HB3 -0.11 0.12 -0.12 -0.04 3.06 2.91 1a79C1 PHE 133 HD2 -0.07 0.03 -0.24 -0.04 7.28 6.97 1a79C1 PHE 133 HE2 -0.03 -0.04 -0.12 -0.04 7.38 7.15 1a79C1 PHE 133 HZ -0.03 0.07 -0.16 -0.04 7.32 7.16 1a79C1 PRO 134 HA 0.04 0.24 0.73 -0.51 4.44 4.93 1a79C1 PRO 134 HB2 0.04 0.01 -0.05 -0.04 2.28 2.23 1a79C1 PRO 134 HB3 0.03 0.00 0.04 -0.04 2.02 2.06 1a79C1 PRO 134 HG2 0.07 0.04 0.06 -0.04 2.03 2.15 1a79C1 PRO 134 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 1a79C1 PRO 134 HD2 0.19 0.14 0.16 -0.04 3.68 4.13 1a79C1 PRO 134 HD3 0.02 0.12 0.15 -0.04 3.65 3.91 1a79C1 GLU 135 H 0.02 0.70 0.10 -0.55 8.60 8.87 1a79C1 GLU 135 HA -0.05 0.08 0.25 -0.75 4.29 3.81 1a79C1 GLU 135 HB2 0.00 0.03 -0.27 -0.04 2.09 1.81 1a79C1 GLU 135 HB3 -0.00 -0.11 -0.00 -0.04 1.99 1.83 1a79C1 GLU 135 HG2 -0.06 0.03 -0.04 -0.04 2.34 2.23 1a79C1 GLU 135 HG3 -0.05 0.02 -0.08 -0.04 2.34 2.20 1a79C1 ASP 136 H 0.01 0.05 -0.18 -0.55 8.40 7.73 1a79C1 ASP 136 HA 0.00 0.18 0.63 -0.75 4.63 4.69 1a79C1 ASP 136 HB2 0.02 0.02 0.18 -0.04 2.71 2.89 1a79C1 ASP 136 HB3 0.01 0.04 0.13 -0.04 2.70 2.84 1a79C1 SER 137 H 0.02 0.57 -0.34 -0.55 8.46 8.16 1a79C1 SER 137 HA 0.04 0.08 0.77 -0.75 4.49 4.62 1a79C1 SER 137 HB2 0.07 0.18 -0.05 -0.04 3.95 4.11 1a79C1 SER 137 HB3 0.07 0.04 -0.02 -0.04 3.93 3.97 1a79C1 SER 138 H 0.06 0.10 0.13 -0.55 8.46 8.20 1a79C1 SER 138 HA 0.13 0.07 0.53 -0.75 4.49 4.46 1a79C1 SER 138 HB2 0.04 0.02 0.09 -0.04 3.95 4.06 1a79C1 SER 138 HB3 0.04 -0.02 0.15 -0.04 3.93 4.06 1a79C1 PHE 139 H 0.31 0.20 0.25 -0.55 8.34 8.55 1a79C1 PHE 139 HA 0.03 0.17 0.81 -0.75 4.62 4.88 1a79C1 PHE 139 HB2 0.07 -0.01 0.06 -0.04 3.15 3.23 1a79C1 PHE 139 HB3 0.00 0.14 -0.17 -0.04 3.06 2.99 1a79C1 PHE 139 HD2 -0.07 0.01 -0.03 -0.04 7.28 7.15 1a79C1 PHE 139 HE2 -0.10 -0.03 -0.09 -0.04 7.38 7.11 1a79C1 PHE 139 HZ -0.10 -0.01 -0.09 -0.04 7.32 7.08 1a79C1 LEU 140 H -0.13 0.21 0.18 -0.55 8.37 8.08 1a79C1 LEU 140 HA -0.50 0.21 0.90 -0.75 4.35 4.21 1a79C1 LEU 140 HB2 -0.10 0.02 0.13 -0.04 1.64 1.65 1a79C1 LEU 140 HB3 -0.15 -0.09 0.06 -0.04 1.64 1.42 1a79C1 LEU 140 HG -0.10 0.03 -0.14 -0.04 1.64 1.39 1a79C1 LEU 140 HD13 -0.05 0.02 -0.00 -0.04 0.93 0.85 1a79C1 LEU 140 HD23 -0.13 0.03 0.04 -0.04 0.89 0.79 1a79C1 LEU 141 H -0.42 0.25 0.16 -0.55 8.37 7.82 1a79C1 LEU 141 HA -0.06 0.11 0.38 -0.75 4.35 4.03 1a79C1 LEU 141 HB2 -0.10 0.03 0.14 -0.04 1.64 1.67 1a79C1 LEU 141 HB3 0.00 0.02 0.06 -0.04 1.64 1.68 1a79C1 LEU 141 HG -0.29 -0.00 0.06 -0.04 1.64 1.37 1a79C1 LEU 141 HD13 -0.04 0.02 0.04 -0.04 0.93 0.91 1a79C1 LEU 141 HD23 0.19 0.02 0.01 -0.04 0.89 1.07 1a79C1 SER 142 H -0.07 0.15 -0.21 -0.55 8.46 7.78 1a79C1 SER 142 HA 0.03 0.05 0.38 -0.75 4.49 4.19 1a79C1 SER 142 HB2 0.02 0.07 0.05 -0.04 3.95 4.05 1a79C1 SER 142 HB3 -0.01 0.04 0.08 -0.04 3.93 4.01 1a79C1 GLU 143 H 0.06 0.44 -0.58 -0.55 8.60 7.97 1a79C1 GLU 143 HA 0.14 0.11 0.49 -0.75 4.29 4.27 1a79C1 GLU 143 HB2 0.35 0.20 0.15 -0.04 2.09 2.75 1a79C1 GLU 143 HB3 0.42 0.02 0.03 -0.04 1.99 2.42 1a79C1 GLU 143 HG2 0.13 0.04 0.05 -0.04 2.34 2.51 1a79C1 GLU 143 HG3 0.08 -0.10 0.05 -0.04 2.34 2.33 1a79C1 LEU 144 H 0.20 0.42 -0.04 -0.55 8.37 8.41 1a79C1 LEU 144 HA 0.29 0.17 0.71 -0.75 4.35 4.76 1a79C1 LEU 144 HB2 0.16 0.04 0.10 -0.04 1.64 1.90 1a79C1 LEU 144 HB3 0.12 0.00 -0.05 -0.04 1.64 1.67 1a79C1 LEU 144 HG 0.10 -0.05 -0.10 -0.04 1.64 1.55 1a79C1 LEU 144 HD13 -0.16 0.00 -0.06 -0.04 0.93 0.67 1a79C1 LEU 144 HD23 -0.26 0.02 -0.11 -0.04 0.89 0.51 1a79C1 THR 145 H 0.12 0.60 0.15 -0.55 8.28 8.60 1a79C1 THR 145 HA 0.08 0.05 0.36 -0.75 4.39 4.13 1a79C1 THR 145 HB 0.06 0.17 0.00 -0.04 4.32 4.52 1a79C1 THR 145 HG23 0.04 0.02 -0.08 -0.04 1.22 1.15 1a79C1 GLY 146 H 0.11 0.42 -0.27 -0.55 8.43 8.15 1a79C1 GLY 146 HA2 0.06 0.06 0.45 -0.51 4.01 4.07 1a79C1 GLY 146 HA3 0.09 0.12 0.27 -0.51 4.01 3.98 1a79C1 PHE 147 H 0.28 0.15 -0.42 -0.55 8.34 7.78 1a79C1 PHE 147 HA 0.06 0.08 0.36 -0.75 4.62 4.37 1a79C1 PHE 147 HB2 0.11 0.12 0.13 -0.04 3.15 3.47 1a79C1 PHE 147 HB3 0.10 0.11 0.15 -0.04 3.06 3.38 1a79C1 PHE 147 HD2 0.09 0.02 -0.05 -0.04 7.28 7.30 1a79C1 PHE 147 HE2 0.07 -0.00 -0.20 -0.04 7.38 7.20 1a79C1 PHE 147 HZ 0.07 0.10 -0.33 -0.04 7.32 7.12 1a79C1 VAL 148 H 0.11 0.65 -0.15 -0.55 8.24 8.30 1a79C1 VAL 148 HA -0.21 0.04 0.35 -0.75 4.13 3.55 1a79C1 VAL 148 HB 0.02 0.11 0.06 -0.04 2.12 2.27 1a79C1 VAL 148 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 1a79C1 VAL 148 HG23 0.05 0.07 -0.11 -0.04 0.95 0.91 1a79C1 ARG 149 H 0.02 0.30 -0.39 -0.55 8.46 7.83 1a79C1 ARG 149 HA -0.00 -0.01 0.37 -0.75 4.34 3.94 1a79C1 ARG 149 HB2 -0.02 0.04 0.16 -0.04 1.90 2.04 1a79C1 ARG 149 HB3 0.03 0.18 0.22 -0.04 1.80 2.19 1a79C1 ARG 149 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.59 1a79C1 ARG 149 HG3 0.01 0.01 -0.13 -0.04 1.67 1.52 1a79C1 ARG 149 HD2 0.04 -0.05 0.10 -0.04 3.22 3.27 1a79C1 ARG 149 HD3 -0.09 -0.01 0.03 -0.04 3.22 3.11 1a79C1 VAL 150 H 0.05 0.63 0.05 -0.55 8.24 8.43 1a79C1 VAL 150 HA 0.05 -0.03 0.41 -0.75 4.13 3.81 1a79C1 VAL 150 HB 0.14 0.08 0.18 -0.04 2.12 2.48 1a79C1 VAL 150 HG13 0.16 0.04 -0.16 -0.04 0.97 0.97 1a79C1 VAL 150 HG23 0.11 -0.00 0.05 -0.04 0.95 1.07 1a79C1 ALA 151 H -0.11 0.61 -0.18 -0.55 8.40 8.17 1a79C1 ALA 151 HA -0.15 -0.04 0.23 -0.75 4.34 3.63 1a79C1 ALA 151 HB3 -0.34 0.05 0.01 -0.04 1.41 1.09 1a79C1 HIS 152 H 0.03 0.36 -0.43 -0.55 8.41 7.82 1a79C1 HIS 152 HA -0.07 0.02 0.51 -0.75 4.63 4.34 1a79C1 HIS 152 HB2 -0.06 0.01 0.14 -0.04 3.26 3.32 1a79C1 HIS 152 HB3 -0.05 0.10 0.26 -0.04 3.20 3.46 1a79C1 HIS 152 HD2 -0.03 0.00 0.04 -0.04 6.97 6.94 1a79C1 HIS 152 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.63 1a79C1 SER 153 H 0.02 0.60 0.17 -0.55 8.46 8.70 1a79C1 SER 153 HA -0.17 -0.02 0.41 -0.75 4.49 3.96 1a79C1 SER 153 HB2 -0.02 -0.04 0.03 -0.04 3.95 3.88 1a79C1 SER 153 HB3 -0.00 -0.07 0.12 -0.04 3.93 3.94 1a79C1 VAL 154 H -0.03 0.67 -0.17 -0.55 8.24 8.16 1a79C1 VAL 154 HA -0.03 0.04 0.48 -0.75 4.13 3.86 1a79C1 VAL 154 HB 0.13 -0.07 0.02 -0.04 2.12 2.16 1a79C1 VAL 154 HG13 -0.16 0.05 -0.21 -0.04 0.97 0.61 1a79C1 VAL 154 HG23 0.17 -0.02 0.04 -0.04 0.95 1.10 1a79C1 ARG 155 H -0.15 0.50 -0.83 -0.55 8.46 7.42 1a79C1 ARG 155 HA -0.14 0.04 0.40 -0.75 4.34 3.88 1a79C1 ARG 155 HB2 -0.10 0.05 0.08 -0.04 1.90 1.89 1a79C1 ARG 155 HB3 -0.10 -0.11 0.14 -0.04 1.80 1.69 1a79C1 ARG 155 HG2 -0.16 -0.02 0.05 -0.04 1.67 1.50 1a79C1 ARG 155 HG3 -0.12 0.19 -0.15 -0.04 1.67 1.54 1a79C1 ARG 155 HD2 -0.07 -0.08 0.02 -0.04 3.22 3.05 1a79C1 ARG 155 HD3 -0.07 -0.03 0.01 -0.04 3.22 3.08 1a79C1 LYS 156 H -0.13 0.73 0.14 -0.55 8.42 8.61 1a79C1 LYS 156 HA -0.16 0.14 0.83 -0.75 4.32 4.36 1a79C1 LYS 156 HB2 -0.21 -0.02 -0.20 -0.04 1.87 1.40 1a79C1 LYS 156 HB3 -0.20 -0.01 -0.23 -0.04 1.79 1.30 1a79C1 LYS 156 HG2 -0.20 0.00 -0.13 -0.04 1.46 1.09 1a79C1 LYS 156 HG3 -0.20 0.19 -0.20 -0.04 1.46 1.20 1a79C1 LYS 156 HD2 -0.41 -0.09 -0.23 -0.04 1.69 0.92 1a79C1 LYS 156 HD3 -0.27 -0.10 -0.37 -0.04 1.68 0.90 1a79C1 LYS 156 HE2 -0.31 0.06 -0.09 -0.04 2.99 2.60 1a79C1 LYS 156 HE3 -0.42 -0.14 -0.08 -0.04 2.99 2.30 1a79C1 LYS 157 H -0.27 0.42 0.21 -0.55 8.42 8.23 1a79C1 LYS 157 HA -0.13 0.04 0.60 -0.75 4.32 4.07 1a79C1 LYS 157 HB2 -0.75 0.39 0.32 -0.04 1.87 1.79 1a79C1 LYS 157 HB3 -0.45 -0.05 0.03 -0.04 1.79 1.28 1a79C1 LYS 157 HG2 -0.15 -0.04 0.07 -0.04 1.46 1.29 1a79C1 LYS 157 HG3 -0.23 0.01 0.04 -0.04 1.46 1.25 1a79C1 LYS 157 HD2 -0.79 -0.00 0.00 -0.04 1.69 0.86 1a79C1 LYS 157 HD3 -0.16 -0.05 0.01 -0.04 1.68 1.44 1a79C1 LYS 157 HE2 -0.12 -0.02 0.01 -0.04 2.99 2.81 1a79C1 LYS 157 HE3 -0.23 0.07 0.05 -0.04 2.99 2.83 1a79C1 LEU 158 H -0.02 0.13 0.24 -0.55 8.37 8.18 1a79C1 LEU 158 HA 0.08 0.25 1.20 -0.75 4.35 5.13 1a79C1 LEU 158 HB2 -0.45 -0.01 0.05 -0.04 1.64 1.20 1a79C1 LEU 158 HB3 -0.36 0.08 -0.08 -0.04 1.64 1.24 1a79C1 LEU 158 HG -0.07 -0.06 0.13 -0.04 1.64 1.61 1a79C1 LEU 158 HD13 0.06 -0.04 -0.20 -0.04 0.93 0.71 1a79C1 LEU 158 HD23 -0.36 0.05 -0.01 -0.04 0.89 0.53 1a79C1 LEU 159 H 0.34 0.54 0.36 -0.55 8.37 9.07 1a79C1 LEU 159 HA 0.21 0.23 0.87 -0.75 4.35 4.91 1a79C1 LEU 159 HB2 0.13 -0.05 0.05 -0.04 1.64 1.73 1a79C1 LEU 159 HB3 0.25 -0.04 -0.11 -0.04 1.64 1.70 1a79C1 LEU 159 HG -0.04 0.03 -0.43 -0.04 1.64 1.17 1a79C1 LEU 159 HD13 -0.72 -0.01 -0.18 -0.04 0.93 -0.02 1a79C1 LEU 159 HD23 -0.15 0.01 -0.08 -0.04 0.89 0.64 1a79C1 ILE 160 H 0.27 0.68 0.32 -0.55 8.25 8.97 1a79C1 ILE 160 HA 0.29 0.19 0.95 -0.75 4.18 4.85 1a79C1 ILE 160 HB 0.19 -0.05 0.17 -0.04 1.89 2.16 1a79C1 ILE 160 HG12 0.41 0.01 -0.09 -0.04 1.49 1.78 1a79C1 ILE 160 HG13 0.32 -0.00 -0.18 -0.04 1.21 1.30 1a79C1 ILE 160 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.72 1a79C1 ILE 160 HD13 0.09 -0.01 -0.22 -0.04 0.88 0.70 1a79C1 ALA 161 H 0.16 0.74 0.27 -0.55 8.40 9.03 1a79C1 ALA 161 HA -0.21 0.14 0.71 -0.75 4.34 4.22 1a79C1 ALA 161 HB3 -0.01 -0.03 -0.03 -0.04 1.41 1.30 1a79C1 ILE 162 H -0.04 0.70 0.32 -0.55 8.25 8.68 1a79C1 ILE 162 HA 0.06 0.26 1.07 -0.75 4.18 4.82 1a79C1 ILE 162 HB 0.16 0.03 0.17 -0.04 1.89 2.20 1a79C1 ILE 162 HG12 -0.03 0.02 -0.32 -0.04 1.49 1.11 1a79C1 ILE 162 HG13 0.07 0.10 -0.28 -0.04 1.21 1.06 1a79C1 ILE 162 HG23 -0.05 -0.02 -0.21 -0.04 0.93 0.62 1a79C1 ILE 162 HD13 -0.51 -0.00 -0.11 -0.04 0.88 0.21 1a79C1 VAL 163 H 0.02 0.74 0.35 -0.55 8.24 8.81 1a79C1 VAL 163 HA -0.02 0.37 0.83 -0.75 4.13 4.56 1a79C1 VAL 163 HB 0.02 -0.07 0.09 -0.04 2.12 2.12 1a79C1 VAL 163 HG13 0.02 0.07 -0.28 -0.04 0.97 0.74 1a79C1 VAL 163 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.76 1a79C1 ASP 164 H 0.01 0.67 0.27 -0.55 8.40 8.80 1a79C1 ASP 164 HA 0.01 0.03 0.62 -0.75 4.63 4.54 1a79C1 ASP 164 HB2 0.01 -0.05 0.18 -0.04 2.71 2.82 1a79C1 ASP 164 HB3 0.01 0.13 0.10 -0.04 2.70 2.91 1a79C1 ALA 165 H 0.01 0.17 0.17 -0.55 8.40 8.21 1a79C1 ALA 165 HA 0.02 0.12 0.35 -0.75 4.34 4.08 1a79C1 ALA 165 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 1a79C1 ASP 166 H 0.02 0.00 -0.27 -0.55 8.40 7.60 1a79C1 ASP 166 HA 0.02 0.17 0.51 -0.75 4.63 4.58 1a79C1 ASP 166 HB2 0.01 -0.09 0.01 -0.04 2.71 2.60 1a79C1 ASP 166 HB3 0.01 0.07 0.08 -0.04 2.70 2.82 1a79C1 GLY 167 H 0.02 0.51 -0.42 -0.55 8.43 8.00 1a79C1 GLY 167 HA2 0.04 0.03 0.19 -0.51 4.01 3.76 1a79C1 GLY 167 HA3 0.04 0.15 0.63 -0.51 4.01 4.32 1a79C1 ASP 168 H 0.01 -0.09 -0.16 -0.55 8.40 7.61 1a79C1 ASP 168 HA 0.00 0.16 0.57 -0.75 4.63 4.61 1a79C1 ASP 168 HB2 0.00 -0.13 0.05 -0.04 2.71 2.59 1a79C1 ASP 168 HB3 -0.00 0.10 -0.01 -0.04 2.70 2.75 1a79C1 ILE 169 H -0.02 0.19 0.16 -0.55 8.25 8.02 1a79C1 ILE 169 HA -0.09 0.32 0.98 -0.75 4.18 4.63 1a79C1 ILE 169 HB -0.11 0.01 0.01 -0.04 1.89 1.76 1a79C1 ILE 169 HG12 -0.07 -0.04 -0.26 -0.04 1.49 1.07 1a79C1 ILE 169 HG13 -0.03 0.02 -0.30 -0.04 1.21 0.85 1a79C1 ILE 169 HG23 -0.62 -0.02 -0.31 -0.04 0.93 -0.06 1a79C1 ILE 169 HD13 -0.00 -0.02 -0.21 -0.04 0.88 0.61 1a79C1 VAL 170 H -0.14 0.57 0.31 -0.55 8.24 8.44 1a79C1 VAL 170 HA -0.11 0.15 0.88 -0.75 4.13 4.29 1a79C1 VAL 170 HB 0.07 -0.01 0.13 -0.04 2.12 2.27 1a79C1 VAL 170 HG13 -0.53 0.01 -0.09 -0.04 0.97 0.33 1a79C1 VAL 170 HG23 -0.03 -0.01 -0.15 -0.04 0.95 0.72 1a79C1 TYR 171 H 0.05 0.17 0.15 -0.55 8.29 8.10 1a79C1 TYR 171 HA 0.06 0.31 0.96 -0.75 4.56 5.14 1a79C1 TYR 171 HB2 -0.09 0.01 0.07 -0.04 3.06 3.01 1a79C1 TYR 171 HB3 -0.03 0.01 -0.03 -0.04 2.98 2.89 1a79C1 TYR 171 HD2 -0.05 -0.00 -0.13 -0.04 7.15 6.93 1a79C1 TYR 171 HE2 -0.05 0.02 -0.14 -0.04 6.85 6.64 1a79C1 TYR 172 H 0.31 0.41 0.39 -0.55 8.29 8.84 1a79C1 TYR 172 HA 0.06 0.17 0.93 -0.75 4.56 4.97 1a79C1 TYR 172 HB2 0.01 -0.04 0.05 -0.04 3.06 3.04 1a79C1 TYR 172 HB3 0.01 0.08 0.07 -0.04 2.98 3.10 1a79C1 TYR 172 HD2 -0.02 0.09 -0.05 -0.04 7.15 7.13 1a79C1 TYR 172 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.72 1a79C1 ASN 173 H 0.16 0.19 0.21 -0.55 8.53 8.53 1a79C1 ASN 173 HA 0.12 0.20 0.84 -0.75 4.76 5.17 1a79C1 ASN 173 HB2 0.09 0.05 0.02 -0.04 2.88 2.99 1a79C1 ASN 173 HB3 0.07 -0.02 0.05 -0.04 2.79 2.85 1a79C1 ASN 173 HD21 0.02 0.03 -0.05 -0.04 7.03 7.00 1a79C1 ASN 173 HD22 0.04 -0.02 -0.05 -0.04 7.74 7.67 1a79C1 MET 174 H 0.04 0.31 0.13 -0.55 8.47 8.40 1a79C1 MET 174 HA 0.04 0.12 0.70 -0.75 4.52 4.63 1a79C1 MET 174 HB2 0.07 -0.04 -0.30 -0.04 2.15 1.84 1a79C1 MET 174 HB3 0.04 -0.01 -0.11 -0.04 2.03 1.91 1a79C1 MET 174 HG2 0.04 0.02 0.01 -0.04 2.63 2.66 1a79C1 MET 174 HG3 0.03 0.08 0.01 -0.04 2.56 2.63 1a79C1 MET 174 HE3 0.05 -0.00 -0.06 -0.04 2.10 2.04 1a79C1 THR 175 H 0.02 0.24 0.12 -0.55 8.28 8.11 1a79C1 THR 175 HA 0.01 0.19 1.01 -0.75 4.39 4.86 1a79C1 THR 175 HB 0.00 0.10 0.05 -0.04 4.32 4.43 1a79C1 THR 175 HG23 0.01 -0.00 -0.25 -0.04 1.22 0.94 1a79C1 TYR 176 H 0.08 0.15 0.13 -0.55 8.29 8.10 1a79C1 TYR 176 HA -0.04 0.04 0.49 -0.75 4.56 4.30 1a79C1 TYR 176 HB2 -0.09 0.01 0.07 -0.04 3.06 3.01 1a79C1 TYR 176 HB3 -0.13 0.02 0.06 -0.04 2.98 2.88 1a79C1 TYR 176 HD2 -0.07 -0.01 -0.05 -0.04 7.15 6.98 1a79C1 TYR 176 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.73 1a79C1 VAL 177 H -0.63 0.19 0.17 -0.55 8.24 7.42 1a79C1 VAL 177 HA -0.25 0.15 0.80 -0.75 4.13 4.08 1a79C1 VAL 177 HB -0.15 -0.02 0.02 -0.04 2.12 1.92 1a79C1 VAL 177 HG13 -0.12 -0.01 -0.27 -0.04 0.97 0.54 1a79C1 VAL 177 HG23 -0.07 0.03 -0.28 -0.04 0.95 0.59 1a79C1 LYS 178 H -0.19 0.21 0.00 -0.55 8.42 7.88 1a79C1 LYS 178 HA -0.20 0.18 0.84 -0.75 4.32 4.39 1a79C1 LYS 178 HB2 -0.09 -0.03 0.15 -0.04 1.87 1.86 1a79C1 LYS 178 HB3 -0.06 0.07 0.10 -0.04 1.79 1.86 1a79C1 LYS 178 HG2 -0.27 -0.03 -0.22 -0.04 1.46 0.90 1a79C1 LYS 178 HG3 0.03 -0.01 -0.04 -0.04 1.46 1.40 1a79C1 LYS 178 HD2 0.07 -0.03 -0.02 -0.04 1.69 1.67 1a79C1 LYS 178 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 1a79C1 LYS 178 HE2 -0.05 0.03 0.02 -0.04 2.99 2.96 1a79C1 LYS 178 HE3 -0.16 0.12 0.19 -0.04 2.99 3.09 1a79C1 PRO 179 HA -0.05 0.10 0.17 -0.51 4.44 4.15 1a79C1 PRO 179 HB2 -0.04 0.03 0.04 -0.04 2.28 2.27 1a79C1 PRO 179 HB3 -0.04 0.03 0.03 -0.04 2.02 2.01 1a79C1 PRO 179 HG2 -0.06 0.04 0.01 -0.04 2.03 1.98 1a79C1 PRO 179 HG3 -0.07 0.02 -0.06 -0.04 2.03 1.88 1a79C1 PRO 179 HD2 -0.09 0.10 0.10 -0.04 3.68 3.75 1a79C1 PRO 179 HD3 -0.16 0.33 -0.44 -0.04 3.65 3.34