============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 21 1.000 4.723 -11.910 -0.502 -99.200 -91.000 HIS 25 0.900 15.194 -7.192 4.050 -99.200 -91.000 PHE 26 1.000 8.199 -8.585 5.498 -99.200 -91.000 TYR 33 0.840 6.252 4.219 -8.550 -99.200 -91.000 PHE 39 1.000 -0.908 9.555 -9.856 -99.200 -91.000 PHE 40 1.000 6.103 7.315 -4.805 -99.200 -91.000 HIS 44 0.900 -4.082 13.907 2.841 -99.200 -91.000 HIS 59 0.900 1.720 13.532 6.431 -99.200 -91.000 TYR 82 0.840 -3.823 -0.173 13.558 -99.200 -91.000 PHE 102 1.000 -6.398 -8.705 9.721 -99.200 -91.000 PHE 103 1.000 -6.930 -4.213 3.063 -99.200 -91.000 PHE 104 1.000 -6.015 -13.659 2.153 -99.200 -91.000 TYR 112 0.840 5.276 -4.598 -11.394 -99.200 -91.000 TYR 115 0.840 -0.203 -4.781 -1.186 -99.200 -91.000 TYR 120 0.840 -15.539 -6.088 2.244 -99.200 -91.000 TRP 123 1.040 -14.922 -5.525 -6.182 -99.200 -91.000 TRP6 123 1.020 -16.997 -5.782 -5.011 -99.200 -91.000 TYR 124 0.840 -8.052 -8.896 -6.809 -99.200 -91.000 TYR 133 0.840 -12.029 6.810 -2.522 -99.200 -91.000 PHE 148 1.000 -0.828 -0.686 -5.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bldA13 MET 1 HA -0.01 -0.08 0.12 -0.75 4.52 3.80 1bldA13 MET 1 HB2 -0.01 0.02 -0.01 -0.04 2.15 2.10 1bldA13 MET 1 HB3 -0.02 -0.04 0.04 -0.04 2.03 1.97 1bldA13 MET 1 HG2 -0.01 -0.04 0.02 -0.04 2.63 2.56 1bldA13 MET 1 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.53 1bldA13 MET 1 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.04 1bldA13 ALA 2 H -0.02 0.05 -0.09 -0.55 8.40 7.80 1bldA13 ALA 2 HA -0.02 0.12 0.37 -0.75 4.34 4.06 1bldA13 ALA 2 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1bldA13 GLU 3 H -0.02 0.06 0.08 -0.55 8.60 8.18 1bldA13 GLU 3 HA -0.03 -0.04 0.34 -0.75 4.29 3.80 1bldA13 GLU 3 HB2 -0.03 0.30 -0.06 -0.04 2.09 2.26 1bldA13 GLU 3 HB3 -0.04 -0.09 0.18 -0.04 1.99 2.01 1bldA13 GLU 3 HG2 -0.02 -0.00 0.04 -0.04 2.34 2.32 1bldA13 GLU 3 HG3 -0.02 -0.10 -0.12 -0.04 2.34 2.06 1bldA13 GLY 4 H -0.05 0.00 0.15 -0.55 8.43 7.98 1bldA13 GLY 4 HA2 -0.06 0.02 0.55 -0.51 4.01 4.01 1bldA13 GLY 4 HA3 -0.09 -0.04 0.17 -0.51 4.01 3.54 1bldA13 GLU 5 H -0.08 0.10 0.04 -0.55 8.60 8.12 1bldA13 GLU 5 HA -0.04 0.08 0.36 -0.75 4.29 3.94 1bldA13 GLU 5 HB2 -0.06 0.06 0.19 -0.04 2.09 2.24 1bldA13 GLU 5 HB3 -0.04 -0.03 0.16 -0.04 1.99 2.05 1bldA13 GLU 5 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.29 1bldA13 GLU 5 HG3 -0.04 -0.00 0.06 -0.04 2.34 2.31 1bldA13 ILE 6 H -0.04 0.04 0.07 -0.55 8.25 7.77 1bldA13 ILE 6 HA -0.03 0.04 0.48 -0.75 4.18 3.92 1bldA13 ILE 6 HB -0.03 -0.02 0.05 -0.04 1.89 1.86 1bldA13 ILE 6 HG12 -0.02 0.01 -0.02 -0.04 1.49 1.42 1bldA13 ILE 6 HG13 -0.02 -0.11 0.02 -0.04 1.21 1.06 1bldA13 ILE 6 HG23 -0.02 0.06 -0.07 -0.04 0.93 0.87 1bldA13 ILE 6 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1bldA13 THR 7 H -0.03 0.06 0.11 -0.55 8.28 7.87 1bldA13 THR 7 HA -0.04 -0.01 0.26 -0.75 4.39 3.85 1bldA13 THR 7 HB -0.03 0.01 0.08 -0.04 4.32 4.34 1bldA13 THR 7 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 1bldA13 THR 8 H -0.04 -0.01 0.06 -0.55 8.28 7.74 1bldA13 THR 8 HA -0.02 0.22 0.65 -0.75 4.39 4.49 1bldA13 THR 8 HB -0.03 0.04 0.03 -0.04 4.32 4.32 1bldA13 THR 8 HG23 -0.06 -0.01 0.13 -0.04 1.22 1.24 1bldA13 LEU 9 H -0.04 -0.01 0.09 -0.55 8.37 7.86 1bldA13 LEU 9 HA -0.03 -0.03 0.37 -0.75 4.35 3.91 1bldA13 LEU 9 HB2 -0.02 0.20 -0.14 -0.04 1.64 1.63 1bldA13 LEU 9 HB3 -0.02 0.06 0.09 -0.04 1.64 1.72 1bldA13 LEU 9 HG -0.03 -0.17 -0.09 -0.04 1.64 1.31 1bldA13 LEU 9 HD13 -0.02 0.01 -0.14 -0.04 0.93 0.73 1bldA13 LEU 9 HD23 -0.02 0.00 0.01 -0.04 0.89 0.85 1bldA13 PRO 10 HA -0.02 0.11 0.27 -0.51 4.44 4.30 1bldA13 PRO 10 HB2 -0.02 0.03 0.02 -0.04 2.28 2.28 1bldA13 PRO 10 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1bldA13 PRO 10 HG2 -0.02 0.03 0.02 -0.04 2.03 2.02 1bldA13 PRO 10 HG3 -0.07 0.03 0.02 -0.04 2.03 1.96 1bldA13 PRO 10 HD2 -0.03 0.10 0.13 -0.04 3.68 3.84 1bldA13 PRO 10 HD3 -0.06 -0.04 0.08 -0.04 3.65 3.59 1bldA13 ALA 11 H -0.03 0.09 0.10 -0.55 8.40 8.02 1bldA13 ALA 11 HA -0.03 -0.02 0.35 -0.75 4.34 3.88 1bldA13 ALA 11 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 1bldA13 LEU 12 H -0.03 0.09 -0.07 -0.55 8.37 7.82 1bldA13 LEU 12 HA -0.02 -0.02 0.32 -0.75 4.35 3.87 1bldA13 LEU 12 HB2 -0.02 0.23 -0.60 -0.04 1.64 1.21 1bldA13 LEU 12 HB3 -0.03 -0.07 -0.11 -0.04 1.64 1.39 1bldA13 LEU 12 HG -0.02 0.16 0.25 -0.04 1.64 2.00 1bldA13 LEU 12 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 1bldA13 LEU 12 HD23 -0.02 -0.06 0.02 -0.04 0.89 0.80 1bldA13 PRO 13 HA -0.08 0.01 0.44 -0.51 4.44 4.30 1bldA13 PRO 13 HB2 -0.09 0.03 0.10 -0.04 2.28 2.28 1bldA13 PRO 13 HB3 -0.08 0.02 0.14 -0.04 2.02 2.06 1bldA13 PRO 13 HG2 -0.03 0.01 0.13 -0.04 2.03 2.09 1bldA13 PRO 13 HG3 -0.03 0.16 0.09 -0.04 2.03 2.20 1bldA13 PRO 13 HD2 -0.03 -0.19 0.13 -0.04 3.68 3.54 1bldA13 PRO 13 HD3 -0.03 0.36 0.01 -0.04 3.65 3.95 1bldA13 GLU 14 H -0.09 0.11 0.18 -0.55 8.60 8.25 1bldA13 GLU 14 HA -0.03 -0.01 0.33 -0.75 4.29 3.83 1bldA13 GLU 14 HB2 -0.18 -0.04 -0.10 -0.04 2.09 1.74 1bldA13 GLU 14 HB3 -0.04 0.13 0.08 -0.04 1.99 2.12 1bldA13 GLU 14 HG2 0.07 0.18 -0.09 -0.04 2.34 2.45 1bldA13 GLU 14 HG3 0.03 -0.13 -0.19 -0.04 2.34 2.01 1bldA13 ASP 15 H -0.01 0.14 -0.07 -0.55 8.40 7.91 1bldA13 ASP 15 HA -0.02 0.15 0.62 -0.75 4.63 4.63 1bldA13 ASP 15 HB2 -0.01 -0.02 0.16 -0.04 2.71 2.81 1bldA13 ASP 15 HB3 -0.01 0.00 0.00 -0.04 2.70 2.65 1bldA13 GLY 16 H -0.01 0.28 0.05 -0.55 8.43 8.20 1bldA13 GLY 16 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.78 1bldA13 GLY 16 HA3 -0.00 0.18 0.72 -0.51 4.01 4.40 1bldA13 GLY 17 H 0.01 0.17 -0.12 -0.55 8.43 7.93 1bldA13 GLY 17 HA2 0.02 0.13 0.58 -0.51 4.01 4.23 1bldA13 GLY 17 HA3 0.05 0.03 0.23 -0.51 4.01 3.81 1bldA13 SER 18 H -0.02 0.13 -0.11 -0.55 8.46 7.92 1bldA13 SER 18 HA 0.04 0.17 0.70 -0.75 4.49 4.64 1bldA13 SER 18 HB2 0.07 0.06 0.18 -0.04 3.95 4.22 1bldA13 SER 18 HB3 0.07 0.10 -0.06 -0.04 3.93 4.00 1bldA13 GLY 19 H -0.09 0.14 -0.08 -0.55 8.43 7.85 1bldA13 GLY 19 HA2 -0.22 0.19 0.60 -0.51 4.01 4.07 1bldA13 GLY 19 HA3 -0.14 -0.01 0.39 -0.51 4.01 3.73 1bldA13 ALA 20 H -0.14 0.11 0.06 -0.55 8.40 7.88 1bldA13 ALA 20 HA -0.19 0.13 0.43 -0.75 4.34 3.96 1bldA13 ALA 20 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 1bldA13 PHE 21 H -0.56 -0.01 -1.51 -0.55 8.34 5.71 1bldA13 PHE 21 HA 0.24 -0.03 0.16 -0.75 4.62 4.23 1bldA13 PHE 21 HB2 0.09 0.19 0.09 -0.04 3.15 3.49 1bldA13 PHE 21 HB3 0.36 -0.04 0.00 -0.04 3.06 3.34 1bldA13 PHE 21 HD2 0.14 0.05 -0.25 -0.04 7.28 7.17 1bldA13 PHE 21 HE2 0.07 -0.01 -0.04 -0.04 7.38 7.36 1bldA13 PHE 21 HZ 0.04 -0.26 -0.12 -0.04 7.32 6.94 1bldA13 PRO 22 HA -0.01 0.14 0.27 -0.51 4.44 4.34 1bldA13 PRO 22 HB2 0.04 0.09 -0.19 -0.04 2.28 2.17 1bldA13 PRO 22 HB3 0.01 0.01 -0.00 -0.04 2.02 2.00 1bldA13 PRO 22 HG2 0.07 0.08 -0.08 -0.04 2.03 2.06 1bldA13 PRO 22 HG3 0.02 -0.04 -0.06 -0.04 2.03 1.90 1bldA13 PRO 22 HD2 0.12 0.13 0.01 -0.04 3.68 3.91 1bldA13 PRO 22 HD3 -0.02 -0.15 -0.21 -0.04 3.65 3.24 1bldA13 PRO 23 HA -0.37 0.05 0.35 -0.51 4.44 3.96 1bldA13 PRO 23 HB2 -0.04 0.00 0.12 -0.04 2.28 2.32 1bldA13 PRO 23 HB3 -0.11 0.06 0.10 -0.04 2.02 2.03 1bldA13 PRO 23 HG2 -0.03 -0.01 0.12 -0.04 2.03 2.06 1bldA13 PRO 23 HG3 -0.06 0.07 0.10 -0.04 2.03 2.10 1bldA13 PRO 23 HD2 -0.03 0.03 0.16 -0.04 3.68 3.80 1bldA13 PRO 23 HD3 -0.07 0.21 0.18 -0.04 3.65 3.93 1bldA13 GLY 24 H 0.43 0.15 0.09 -0.55 8.43 8.55 1bldA13 GLY 24 HA2 -0.04 0.17 0.74 -0.51 4.01 4.36 1bldA13 GLY 24 HA3 -0.02 0.02 0.26 -0.51 4.01 3.76 1bldA13 HIS 25 H 0.18 0.23 0.05 -0.55 8.41 8.33 1bldA13 HIS 25 HA 0.06 0.16 0.79 -0.75 4.63 4.87 1bldA13 HIS 25 HB2 -0.18 0.05 0.22 -0.04 3.26 3.31 1bldA13 HIS 25 HB3 -0.06 0.01 0.11 -0.04 3.20 3.22 1bldA13 HIS 25 HD2 0.05 0.07 0.04 -0.04 6.97 7.09 1bldA13 HIS 25 HE1 0.03 0.01 -0.03 -0.04 7.75 7.70 1bldA13 PHE 26 H 0.32 0.29 -0.25 -0.55 8.34 8.15 1bldA13 PHE 26 HA 0.08 0.28 0.81 -0.75 4.62 5.04 1bldA13 PHE 26 HB2 0.05 -0.01 -0.05 -0.04 3.15 3.10 1bldA13 PHE 26 HB3 0.06 0.01 0.06 -0.04 3.06 3.15 1bldA13 PHE 26 HD2 0.07 -0.12 -0.26 -0.04 7.28 6.93 1bldA13 PHE 26 HE2 0.12 0.03 -0.07 -0.04 7.38 7.42 1bldA13 PHE 26 HZ 0.25 -0.05 -0.14 -0.04 7.32 7.35 1bldA13 LYS 27 H 0.13 0.04 -0.00 -0.55 8.42 8.04 1bldA13 LYS 27 HA 0.09 0.20 0.69 -0.75 4.32 4.55 1bldA13 LYS 27 HB2 0.07 -0.01 0.12 -0.04 1.87 2.00 1bldA13 LYS 27 HB3 0.05 0.01 0.20 -0.04 1.79 2.02 1bldA13 LYS 27 HG2 0.05 -0.00 0.03 -0.04 1.46 1.49 1bldA13 LYS 27 HG3 0.06 0.04 0.03 -0.04 1.46 1.55 1bldA13 LYS 27 HD2 0.14 0.07 -0.52 -0.04 1.69 1.34 1bldA13 LYS 27 HD3 0.13 -0.05 -0.05 -0.04 1.68 1.66 1bldA13 LYS 27 HE2 0.06 0.02 -0.06 -0.04 2.99 2.97 1bldA13 LYS 27 HE3 0.05 0.01 -0.03 -0.04 2.99 2.97 1bldA13 ASP 28 H 0.06 0.18 -0.63 -0.55 8.40 7.45 1bldA13 ASP 28 HA 0.02 0.15 0.69 -0.75 4.63 4.75 1bldA13 ASP 28 HB2 0.03 -0.12 -0.15 -0.04 2.71 2.42 1bldA13 ASP 28 HB3 0.02 0.09 -0.03 -0.04 2.70 2.73 1bldA13 PRO 29 HA 0.00 0.17 0.40 -0.51 4.44 4.51 1bldA13 PRO 29 HB2 -0.00 -0.01 -0.10 -0.04 2.28 2.13 1bldA13 PRO 29 HB3 -0.01 0.01 -0.23 -0.04 2.02 1.75 1bldA13 PRO 29 HG2 -0.01 0.03 0.03 -0.04 2.03 2.05 1bldA13 PRO 29 HG3 -0.01 0.03 0.01 -0.04 2.03 2.02 1bldA13 PRO 29 HD2 0.01 0.12 0.20 -0.04 3.68 3.96 1bldA13 PRO 29 HD3 0.01 0.15 0.12 -0.04 3.65 3.89 1bldA13 LYS 30 H 0.01 0.42 0.29 -0.55 8.42 8.58 1bldA13 LYS 30 HA 0.02 0.14 0.80 -0.75 4.32 4.52 1bldA13 LYS 30 HB2 0.02 -0.07 -0.01 -0.04 1.87 1.77 1bldA13 LYS 30 HB3 0.03 -0.02 -0.23 -0.04 1.79 1.53 1bldA13 LYS 30 HG2 -0.03 0.10 -0.22 -0.04 1.46 1.28 1bldA13 LYS 30 HG3 -0.01 -0.00 -0.36 -0.04 1.46 1.05 1bldA13 LYS 30 HD2 -0.03 -0.08 -0.10 -0.04 1.69 1.44 1bldA13 LYS 30 HD3 -0.07 -0.03 -0.14 -0.04 1.68 1.40 1bldA13 LYS 30 HE2 -0.15 0.06 0.04 -0.04 2.99 2.89 1bldA13 LYS 30 HE3 -0.16 -0.08 0.03 -0.04 2.99 2.74 1bldA13 ARG 31 H 0.07 0.55 0.22 -0.55 8.46 8.74 1bldA13 ARG 31 HA 0.13 0.24 0.76 -0.75 4.34 4.72 1bldA13 ARG 31 HB2 0.22 -0.04 0.19 -0.04 1.90 2.22 1bldA13 ARG 31 HB3 0.28 0.00 0.03 -0.04 1.80 2.08 1bldA13 ARG 31 HG2 0.06 -0.01 -0.10 -0.04 1.67 1.57 1bldA13 ARG 31 HG3 0.06 0.10 0.04 -0.04 1.67 1.83 1bldA13 ARG 31 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 1bldA13 ARG 31 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.13 1bldA13 LEU 32 H 0.17 0.27 0.22 -0.55 8.37 8.48 1bldA13 LEU 32 HA 0.19 0.06 0.55 -0.75 4.35 4.40 1bldA13 LEU 32 HB2 0.14 -0.09 0.27 -0.04 1.64 1.91 1bldA13 LEU 32 HB3 0.20 0.01 0.02 -0.04 1.64 1.83 1bldA13 LEU 32 HG 0.04 0.12 0.10 -0.04 1.64 1.85 1bldA13 LEU 32 HD13 -0.16 -0.01 -0.04 -0.04 0.93 0.69 1bldA13 LEU 32 HD23 0.04 0.00 -0.19 -0.04 0.89 0.71 1bldA13 TYR 33 H 0.20 0.37 0.02 -0.55 8.29 8.32 1bldA13 TYR 33 HA -0.80 0.09 0.65 -0.75 4.56 3.75 1bldA13 TYR 33 HB2 -0.30 0.00 -0.01 -0.04 3.06 2.70 1bldA13 TYR 33 HB3 -0.10 0.17 0.18 -0.04 2.98 3.19 1bldA13 TYR 33 HD2 -1.04 0.00 -0.13 -0.04 7.15 5.94 1bldA13 TYR 33 HE2 -0.15 -0.03 -0.12 -0.04 6.85 6.51 1bldA13 CYS 34 H -0.54 0.62 0.23 -0.55 8.50 8.27 1bldA13 CYS 34 HA -0.75 0.10 0.68 -0.75 4.58 3.86 1bldA13 CYS 34 HB2 -0.37 0.02 0.09 -0.04 2.97 2.67 1bldA13 CYS 34 HB3 -0.27 -0.06 0.18 -0.04 2.97 2.79 1bldA13 LYS 35 H -0.48 0.44 0.27 -0.55 8.42 8.09 1bldA13 LYS 35 HA -0.46 0.08 0.50 -0.75 4.32 3.68 1bldA13 LYS 35 HB2 0.02 0.07 0.05 -0.04 1.87 1.97 1bldA13 LYS 35 HB3 -0.17 0.04 0.03 -0.04 1.79 1.64 1bldA13 LYS 35 HG2 -0.01 -0.07 0.18 -0.04 1.46 1.52 1bldA13 LYS 35 HG3 0.17 0.03 0.04 -0.04 1.46 1.66 1bldA13 LYS 35 HD2 0.12 0.00 0.01 -0.04 1.69 1.78 1bldA13 LYS 35 HD3 -0.04 0.04 -0.02 -0.04 1.68 1.62 1bldA13 LYS 35 HE2 -0.11 -0.02 -0.21 -0.04 2.99 2.62 1bldA13 LYS 35 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 1bldA13 ASN 36 H -0.34 0.13 -0.25 -0.55 8.53 7.52 1bldA13 ASN 36 HA -0.10 0.11 0.65 -0.75 4.76 4.66 1bldA13 ASN 36 HB2 -0.17 0.02 0.15 -0.04 2.88 2.84 1bldA13 ASN 36 HB3 -0.09 0.01 0.01 -0.04 2.79 2.68 1bldA13 ASN 36 HD21 -0.35 -0.01 0.11 -0.04 7.03 6.74 1bldA13 ASN 36 HD22 -0.23 0.21 0.19 -0.04 7.74 7.87 1bldA13 GLY 37 H -0.03 0.30 0.11 -0.55 8.43 8.26 1bldA13 GLY 37 HA2 0.09 -0.01 0.29 -0.51 4.01 3.86 1bldA13 GLY 37 HA3 0.33 0.16 0.62 -0.51 4.01 4.61 1bldA13 GLY 38 H -0.13 0.06 -0.59 -0.55 8.43 7.22 1bldA13 GLY 38 HA2 -0.27 0.19 0.31 -0.51 4.01 3.73 1bldA13 GLY 38 HA3 -0.09 -0.03 0.30 -0.51 4.01 3.68 1bldA13 PHE 39 H -0.29 0.34 -0.00 -0.55 8.34 7.84 1bldA13 PHE 39 HA 0.10 0.12 0.59 -0.75 4.62 4.68 1bldA13 PHE 39 HB2 -0.10 -0.02 -0.19 -0.04 3.15 2.80 1bldA13 PHE 39 HB3 0.01 -0.09 -0.26 -0.04 3.06 2.68 1bldA13 PHE 39 HD2 -0.01 -0.12 -0.41 -0.04 7.28 6.70 1bldA13 PHE 39 HE2 0.01 -0.15 0.01 -0.04 7.38 7.21 1bldA13 PHE 39 HZ 0.01 -0.12 0.08 -0.04 7.32 7.25 1bldA13 PHE 40 H 0.47 0.39 0.00 -0.55 8.34 8.65 1bldA13 PHE 40 HA 0.17 0.23 0.90 -0.75 4.62 5.17 1bldA13 PHE 40 HB2 0.11 0.17 0.10 -0.04 3.15 3.49 1bldA13 PHE 40 HB3 0.10 0.08 0.00 -0.04 3.06 3.20 1bldA13 PHE 40 HD2 0.12 0.02 -0.14 -0.04 7.28 7.24 1bldA13 PHE 40 HE2 0.03 0.03 -0.10 -0.04 7.38 7.30 1bldA13 PHE 40 HZ -0.28 -0.00 -0.06 -0.04 7.32 6.94 1bldA13 LEU 41 H 0.18 0.43 0.30 -0.55 8.37 8.74 1bldA13 LEU 41 HA 0.10 -0.03 0.37 -0.75 4.35 4.04 1bldA13 LEU 41 HB2 0.14 0.01 0.11 -0.04 1.64 1.86 1bldA13 LEU 41 HB3 0.07 -0.01 0.08 -0.04 1.64 1.73 1bldA13 LEU 41 HG -0.00 0.06 -0.05 -0.04 1.64 1.61 1bldA13 LEU 41 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.80 1bldA13 LEU 41 HD23 -0.11 -0.01 -0.11 -0.04 0.89 0.63 1bldA13 ARG 42 H 0.01 0.24 0.21 -0.55 8.46 8.36 1bldA13 ARG 42 HA -0.00 0.17 0.67 -0.75 4.34 4.42 1bldA13 ARG 42 HB2 0.01 0.05 -0.23 -0.04 1.90 1.69 1bldA13 ARG 42 HB3 -0.17 0.08 -0.03 -0.04 1.80 1.64 1bldA13 ARG 42 HG2 -0.19 -0.09 -0.12 -0.04 1.67 1.22 1bldA13 ARG 42 HG3 0.01 0.03 -0.22 -0.04 1.67 1.46 1bldA13 ARG 42 HD2 0.00 -0.01 -0.09 -0.04 3.22 3.08 1bldA13 ARG 42 HD3 -0.12 0.03 -0.13 -0.04 3.22 2.96 1bldA13 ILE 43 H -0.08 0.26 0.03 -0.55 8.25 7.91 1bldA13 ILE 43 HA -0.11 0.16 0.85 -0.75 4.18 4.33 1bldA13 ILE 43 HB -0.03 -0.08 0.08 -0.04 1.89 1.82 1bldA13 ILE 43 HG12 -0.07 0.06 -0.18 -0.04 1.49 1.25 1bldA13 ILE 43 HG13 -0.06 -0.09 -0.64 -0.04 1.21 0.39 1bldA13 ILE 43 HG23 -0.04 0.04 -0.24 -0.04 0.93 0.65 1bldA13 ILE 43 HD13 -0.07 -0.01 -0.16 -0.04 0.88 0.59 1bldA13 HIS 44 H -0.15 0.46 0.04 -0.55 8.41 8.22 1bldA13 HIS 44 HA -0.12 0.08 0.41 -0.75 4.63 4.25 1bldA13 HIS 44 HB2 -0.04 0.13 0.07 -0.04 3.26 3.38 1bldA13 HIS 44 HB3 -0.06 -0.10 0.05 -0.04 3.20 3.04 1bldA13 HIS 44 HD2 -0.02 0.08 -0.14 -0.04 6.97 6.85 1bldA13 HIS 44 HE1 -0.08 -0.02 -0.07 -0.04 7.75 7.54 1bldA13 PRO 45 HA 0.05 0.15 0.35 -0.51 4.44 4.47 1bldA13 PRO 45 HB2 0.03 0.03 -0.05 -0.04 2.28 2.25 1bldA13 PRO 45 HB3 0.06 0.11 0.08 -0.04 2.02 2.23 1bldA13 PRO 45 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 1bldA13 PRO 45 HG3 0.11 0.07 0.05 -0.04 2.03 2.21 1bldA13 PRO 45 HD2 0.06 0.06 0.21 -0.04 3.68 3.97 1bldA13 PRO 45 HD3 -0.02 0.17 0.20 -0.04 3.65 3.96 1bldA13 ASP 46 H 0.05 0.05 -0.48 -0.55 8.40 7.47 1bldA13 ASP 46 HA 0.01 0.14 0.44 -0.75 4.63 4.47 1bldA13 ASP 46 HB2 -0.01 0.02 0.13 -0.04 2.71 2.81 1bldA13 ASP 46 HB3 -0.01 0.02 0.06 -0.04 2.70 2.72 1bldA13 GLY 47 H 0.03 0.54 -0.75 -0.55 8.43 7.71 1bldA13 GLY 47 HA2 -0.01 0.01 0.21 -0.51 4.01 3.71 1bldA13 GLY 47 HA3 -0.01 0.17 0.64 -0.51 4.01 4.31 1bldA13 ARG 48 H 0.02 0.07 -0.76 -0.55 8.46 7.23 1bldA13 ARG 48 HA -0.05 0.04 0.41 -0.75 4.34 3.99 1bldA13 ARG 48 HB2 0.08 -0.10 0.05 -0.04 1.90 1.88 1bldA13 ARG 48 HB3 0.05 0.07 -0.01 -0.04 1.80 1.87 1bldA13 ARG 48 HG2 -0.01 0.05 -0.00 -0.04 1.67 1.66 1bldA13 ARG 48 HG3 -0.01 -0.03 -0.00 -0.04 1.67 1.59 1bldA13 ARG 48 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 1bldA13 ARG 48 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1bldA13 VAL 49 H -0.11 0.18 0.31 -0.55 8.24 8.07 1bldA13 VAL 49 HA -0.06 0.12 0.83 -0.75 4.13 4.27 1bldA13 VAL 49 HB -0.14 -0.02 0.06 -0.04 2.12 1.98 1bldA13 VAL 49 HG13 -0.06 0.04 -0.03 -0.04 0.97 0.88 1bldA13 VAL 49 HG23 -0.09 0.04 -0.12 -0.04 0.95 0.73 1bldA13 ASP 50 H -0.04 0.57 0.28 -0.55 8.40 8.67 1bldA13 ASP 50 HA 0.08 -0.06 0.44 -0.75 4.63 4.33 1bldA13 ASP 50 HB2 0.08 0.19 0.08 -0.04 2.71 3.02 1bldA13 ASP 50 HB3 0.12 0.08 0.02 -0.04 2.70 2.88 1bldA13 GLY 51 H 0.02 0.47 0.15 -0.55 8.43 8.53 1bldA13 GLY 51 HA2 0.10 0.22 0.77 -0.51 4.01 4.60 1bldA13 GLY 51 HA3 0.09 -0.09 0.14 -0.51 4.01 3.64 1bldA13 VAL 52 H 0.25 0.76 0.25 -0.55 8.24 8.95 1bldA13 VAL 52 HA 0.26 0.14 0.78 -0.75 4.13 4.55 1bldA13 VAL 52 HB 0.12 -0.11 0.08 -0.04 2.12 2.17 1bldA13 VAL 52 HG13 0.09 0.06 -0.34 -0.04 0.97 0.74 1bldA13 VAL 52 HG23 0.11 0.05 0.00 -0.04 0.95 1.06 1bldA13 ARG 53 H 0.23 0.22 0.15 -0.55 8.46 8.51 1bldA13 ARG 53 HA 0.18 0.11 0.48 -0.75 4.34 4.36 1bldA13 ARG 53 HB2 0.05 -0.04 0.07 -0.04 1.90 1.93 1bldA13 ARG 53 HB3 -0.03 0.03 0.17 -0.04 1.80 1.93 1bldA13 ARG 53 HG2 -0.44 0.08 0.09 -0.04 1.67 1.36 1bldA13 ARG 53 HG3 0.15 -0.05 0.10 -0.04 1.67 1.83 1bldA13 ARG 53 HD2 -0.50 0.22 0.14 -0.04 3.22 3.03 1bldA13 ARG 53 HD3 -0.26 -0.00 0.07 -0.04 3.22 2.98 1bldA13 GLU 54 H 0.10 -0.01 -0.57 -0.55 8.60 7.58 1bldA13 GLU 54 HA -0.03 0.10 0.58 -0.75 4.29 4.19 1bldA13 GLU 54 HB2 0.04 0.02 0.08 -0.04 2.09 2.19 1bldA13 GLU 54 HB3 0.02 0.01 0.17 -0.04 1.99 2.16 1bldA13 GLU 54 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 1bldA13 GLU 54 HG3 -0.03 -0.15 -0.01 -0.04 2.34 2.11 1bldA13 LYS 55 H -0.20 0.32 0.18 -0.55 8.42 8.17 1bldA13 LYS 55 HA -0.49 0.18 0.52 -0.75 4.32 3.77 1bldA13 LYS 55 HB2 -0.71 0.04 0.10 -0.04 1.87 1.26 1bldA13 LYS 55 HB3 -1.79 0.04 0.02 -0.04 1.79 0.02 1bldA13 LYS 55 HG2 -0.27 0.09 0.12 -0.04 1.46 1.36 1bldA13 LYS 55 HG3 -0.24 -0.05 -0.13 -0.04 1.46 1.00 1bldA13 LYS 55 HD2 -0.25 0.06 -0.06 -0.04 1.69 1.40 1bldA13 LYS 55 HD3 -0.24 0.02 -0.01 -0.04 1.68 1.40 1bldA13 LYS 55 HE2 -0.11 -0.07 -0.03 -0.04 2.99 2.74 1bldA13 LYS 55 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.83 1bldA13 SER 56 H -0.11 -0.03 -0.54 -0.55 8.46 7.23 1bldA13 SER 56 HA -0.09 0.04 0.67 -0.75 4.49 4.35 1bldA13 SER 56 HB2 -0.06 -0.05 -0.04 -0.04 3.95 3.76 1bldA13 SER 56 HB3 -0.03 -0.02 -0.08 -0.04 3.93 3.76 1bldA13 ASP 57 H -0.04 0.12 -0.26 -0.55 8.40 7.67 1bldA13 ASP 57 HA 0.05 0.12 0.40 -0.75 4.63 4.45 1bldA13 ASP 57 HB2 0.03 0.19 0.14 -0.04 2.71 3.04 1bldA13 ASP 57 HB3 0.12 -0.16 0.02 -0.04 2.70 2.65 1bldA13 PRO 58 HA -0.05 0.13 0.33 -0.51 4.44 4.34 1bldA13 PRO 58 HB2 -0.16 -0.01 0.05 -0.04 2.28 2.12 1bldA13 PRO 58 HB3 -0.07 0.07 0.15 -0.04 2.02 2.12 1bldA13 PRO 58 HG2 -0.08 0.00 0.07 -0.04 2.03 1.98 1bldA13 PRO 58 HG3 -0.04 0.09 0.11 -0.04 2.03 2.15 1bldA13 PRO 58 HD2 0.06 0.01 0.21 -0.04 3.68 3.93 1bldA13 PRO 58 HD3 0.00 0.38 0.33 -0.04 3.65 4.32 1bldA13 HIS 59 H 0.10 0.01 -1.11 -0.55 8.41 6.86 1bldA13 HIS 59 HA -0.03 0.05 0.51 -0.75 4.63 4.41 1bldA13 HIS 59 HB2 -0.03 0.02 -0.03 -0.04 3.26 3.18 1bldA13 HIS 59 HB3 -0.06 -0.03 0.05 -0.04 3.20 3.11 1bldA13 HIS 59 HD2 -0.01 0.04 0.01 -0.04 6.97 6.96 1bldA13 HIS 59 HE1 0.02 0.02 -0.02 -0.04 7.75 7.73 1bldA13 ILE 60 H 0.03 0.45 -0.37 -0.55 8.25 7.81 1bldA13 ILE 60 HA 0.05 0.18 0.63 -0.75 4.18 4.29 1bldA13 ILE 60 HB 0.11 -0.07 0.16 -0.04 1.89 2.06 1bldA13 ILE 60 HG12 -0.02 0.05 -0.06 -0.04 1.49 1.43 1bldA13 ILE 60 HG13 0.00 -0.07 -0.24 -0.04 1.21 0.86 1bldA13 ILE 60 HG23 0.04 0.04 -0.01 -0.04 0.93 0.96 1bldA13 ILE 60 HD13 -0.14 -0.02 -0.09 -0.04 0.88 0.59 1bldA13 LYS 61 H -0.02 0.21 -0.65 -0.55 8.42 7.41 1bldA13 LYS 61 HA 0.00 0.12 0.58 -0.75 4.32 4.27 1bldA13 LYS 61 HB2 -0.05 0.01 0.24 -0.04 1.87 2.03 1bldA13 LYS 61 HB3 -0.03 -0.00 0.07 -0.04 1.79 1.79 1bldA13 LYS 61 HG2 -0.03 -0.10 -0.13 -0.04 1.46 1.17 1bldA13 LYS 61 HG3 -0.04 0.01 0.08 -0.04 1.46 1.46 1bldA13 LYS 61 HD2 -0.01 0.00 -0.08 -0.04 1.69 1.57 1bldA13 LYS 61 HD3 -0.02 0.01 -0.09 -0.04 1.68 1.54 1bldA13 LYS 61 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 1bldA13 LYS 61 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.91 1bldA13 LEU 62 H 0.00 0.44 0.12 -0.55 8.37 8.39 1bldA13 LEU 62 HA -0.04 -0.03 0.82 -0.75 4.35 4.34 1bldA13 LEU 62 HB2 -0.03 0.03 0.09 -0.04 1.64 1.68 1bldA13 LEU 62 HB3 -0.06 0.01 -0.04 -0.04 1.64 1.51 1bldA13 LEU 62 HG 0.00 0.18 -0.03 -0.04 1.64 1.76 1bldA13 LEU 62 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.72 1bldA13 LEU 62 HD23 -0.03 -0.04 -0.31 -0.04 0.89 0.47 1bldA13 GLN 63 H -0.05 0.54 0.27 -0.55 8.47 8.67 1bldA13 GLN 63 HA 0.00 0.06 0.62 -0.75 4.36 4.29 1bldA13 GLN 63 HB2 -0.03 -0.05 -0.04 -0.04 2.15 1.99 1bldA13 GLN 63 HB3 -0.04 -0.03 0.05 -0.04 2.02 1.96 1bldA13 GLN 63 HG2 0.01 -0.04 -0.12 -0.04 2.40 2.21 1bldA13 GLN 63 HG3 0.03 0.19 -0.24 -0.04 2.39 2.32 1bldA13 GLN 63 HE21 0.00 -0.01 -0.08 -0.04 6.97 6.85 1bldA13 GLN 63 HE22 -0.01 -0.03 -0.07 -0.04 7.69 7.54 1bldA13 LEU 64 H 0.03 0.21 0.12 -0.55 8.37 8.18 1bldA13 LEU 64 HA 0.05 0.11 0.72 -0.75 4.35 4.47 1bldA13 LEU 64 HB2 0.06 0.05 0.05 -0.04 1.64 1.77 1bldA13 LEU 64 HB3 0.14 -0.01 -0.09 -0.04 1.64 1.64 1bldA13 LEU 64 HG 0.00 -0.02 -0.11 -0.04 1.64 1.47 1bldA13 LEU 64 HD13 -0.02 0.00 -0.30 -0.04 0.93 0.58 1bldA13 LEU 64 HD23 0.03 0.00 -0.10 -0.04 0.89 0.78 1bldA13 GLN 65 H 0.12 0.36 0.17 -0.55 8.47 8.57 1bldA13 GLN 65 HA 0.16 0.18 0.77 -0.75 4.36 4.71 1bldA13 GLN 65 HB2 0.09 0.08 -0.15 -0.04 2.15 2.14 1bldA13 GLN 65 HB3 0.11 0.03 0.01 -0.04 2.02 2.12 1bldA13 GLN 65 HG2 0.09 -0.12 -0.43 -0.04 2.40 1.90 1bldA13 GLN 65 HG3 0.08 0.01 -0.05 -0.04 2.39 2.39 1bldA13 GLN 65 HE21 0.05 0.05 -0.02 -0.04 6.97 7.01 1bldA13 GLN 65 HE22 0.05 -0.05 -0.04 -0.04 7.69 7.61 1bldA13 ALA 66 H 0.08 0.17 0.10 -0.55 8.40 8.20 1bldA13 ALA 66 HA 0.04 0.11 0.76 -0.75 4.34 4.49 1bldA13 ALA 66 HB3 -0.23 0.04 0.05 -0.04 1.41 1.23 1bldA13 GLU 67 H 0.05 0.32 0.09 -0.55 8.60 8.51 1bldA13 GLU 67 HA 0.03 0.16 0.71 -0.75 4.29 4.44 1bldA13 GLU 67 HB2 0.13 0.00 -0.06 -0.04 2.09 2.12 1bldA13 GLU 67 HB3 0.01 -0.25 0.06 -0.04 1.99 1.77 1bldA13 GLU 67 HG2 -0.02 -0.07 -0.07 -0.04 2.34 2.13 1bldA13 GLU 67 HG3 0.00 0.05 -0.16 -0.04 2.34 2.19 1bldA13 GLU 68 H -0.02 -0.02 0.00 -0.55 8.60 8.02 1bldA13 GLU 68 HA -0.02 0.23 0.70 -0.75 4.29 4.44 1bldA13 GLU 68 HB2 -0.02 -0.12 0.20 -0.04 2.09 2.11 1bldA13 GLU 68 HB3 -0.01 0.01 0.20 -0.04 1.99 2.14 1bldA13 GLU 68 HG2 -0.06 0.09 -0.17 -0.04 2.34 2.16 1bldA13 GLU 68 HG3 -0.14 -0.03 0.01 -0.04 2.34 2.14 1bldA13 ARG 69 H 0.03 0.00 0.14 -0.55 8.46 8.07 1bldA13 ARG 69 HA 0.03 0.28 0.74 -0.75 4.34 4.64 1bldA13 ARG 69 HB2 0.05 -0.08 0.21 -0.04 1.90 2.04 1bldA13 ARG 69 HB3 0.08 0.03 0.14 -0.04 1.80 2.01 1bldA13 ARG 69 HG2 0.04 0.09 0.04 -0.04 1.67 1.80 1bldA13 ARG 69 HG3 0.02 0.01 -0.02 -0.04 1.67 1.64 1bldA13 ARG 69 HD2 0.03 -0.04 0.04 -0.04 3.22 3.20 1bldA13 ARG 69 HD3 0.04 0.01 0.02 -0.04 3.22 3.25 1bldA13 GLY 70 H 0.12 0.03 0.16 -0.55 8.43 8.20 1bldA13 GLY 70 HA2 0.18 0.32 0.65 -0.51 4.01 4.65 1bldA13 GLY 70 HA3 0.21 -0.01 0.39 -0.51 4.01 4.09 1bldA13 VAL 71 H 0.07 -0.10 -0.47 -0.55 8.24 7.19 1bldA13 VAL 71 HA -0.01 0.17 0.64 -0.75 4.13 4.18 1bldA13 VAL 71 HB -0.05 -0.29 0.07 -0.04 2.12 1.81 1bldA13 VAL 71 HG13 -0.16 0.01 -0.05 -0.04 0.97 0.72 1bldA13 VAL 71 HG23 -0.14 -0.01 -0.02 -0.04 0.95 0.74 1bldA13 VAL 72 H 0.12 0.22 0.15 -0.55 8.24 8.18 1bldA13 VAL 72 HA 0.11 0.12 0.95 -0.75 4.13 4.56 1bldA13 VAL 72 HB 0.15 0.02 -0.11 -0.04 2.12 2.14 1bldA13 VAL 72 HG13 0.08 0.03 -0.37 -0.04 0.97 0.66 1bldA13 VAL 72 HG23 0.17 -0.01 0.02 -0.04 0.95 1.09 1bldA13 SER 73 H 0.14 0.64 0.27 -0.55 8.46 8.96 1bldA13 SER 73 HA 0.11 0.10 0.80 -0.75 4.49 4.75 1bldA13 SER 73 HB2 0.13 0.02 0.08 -0.04 3.95 4.13 1bldA13 SER 73 HB3 0.07 0.04 0.01 -0.04 3.93 4.02 1bldA13 ILE 74 H 0.08 0.21 0.25 -0.55 8.25 8.24 1bldA13 ILE 74 HA 0.00 0.13 0.71 -0.75 4.18 4.27 1bldA13 ILE 74 HB -0.08 -0.05 0.06 -0.04 1.89 1.79 1bldA13 ILE 74 HG12 -0.06 0.01 -0.16 -0.04 1.49 1.23 1bldA13 ILE 74 HG13 0.02 0.08 0.07 -0.04 1.21 1.33 1bldA13 ILE 74 HG23 -0.12 -0.01 -0.10 -0.04 0.93 0.65 1bldA13 ILE 74 HD13 -0.40 -0.01 -0.07 -0.04 0.88 0.36 1bldA13 LYS 75 H -0.06 0.33 0.10 -0.55 8.42 8.24 1bldA13 LYS 75 HA -0.29 0.09 0.78 -0.75 4.32 4.15 1bldA13 LYS 75 HB2 -0.16 0.02 -0.28 -0.04 1.87 1.41 1bldA13 LYS 75 HB3 -0.13 0.08 0.00 -0.04 1.79 1.70 1bldA13 LYS 75 HG2 -0.56 -0.09 -0.02 -0.04 1.46 0.74 1bldA13 LYS 75 HG3 -1.22 -0.02 -0.10 -0.04 1.46 0.07 1bldA13 LYS 75 HD2 -0.13 -0.02 -0.12 -0.04 1.69 1.38 1bldA13 LYS 75 HD3 -0.17 0.02 -0.28 -0.04 1.68 1.22 1bldA13 LYS 75 HE2 -0.27 -0.03 -0.07 -0.04 2.99 2.58 1bldA13 LYS 75 HE3 -0.18 -0.04 -0.08 -0.04 2.99 2.65 1bldA13 GLY 76 H -0.25 0.51 0.19 -0.55 8.43 8.33 1bldA13 GLY 76 HA2 -0.08 0.08 0.69 -0.51 4.01 4.19 1bldA13 GLY 76 HA3 -0.10 -0.03 0.31 -0.51 4.01 3.69 1bldA13 VAL 77 H -0.06 0.29 0.28 -0.55 8.24 8.21 1bldA13 VAL 77 HA -0.06 0.15 0.58 -0.75 4.13 4.05 1bldA13 VAL 77 HB -0.06 0.03 0.32 -0.04 2.12 2.37 1bldA13 VAL 77 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.81 1bldA13 VAL 77 HG23 -0.04 -0.06 -0.01 -0.04 0.95 0.80 1bldA13 SER 78 H -0.07 0.12 0.14 -0.55 8.46 8.11 1bldA13 SER 78 HA -0.05 0.18 0.57 -0.75 4.49 4.43 1bldA13 SER 78 HB2 -0.18 0.04 0.06 -0.04 3.95 3.82 1bldA13 SER 78 HB3 -0.18 -0.03 0.15 -0.04 3.93 3.83 1bldA13 ALA 79 H 0.00 0.01 -0.06 -0.55 8.40 7.80 1bldA13 ALA 79 HA 0.04 0.05 0.29 -0.75 4.34 3.96 1bldA13 ALA 79 HB3 0.00 0.01 -0.11 -0.04 1.41 1.27 1bldA13 ASN 80 H -0.06 -0.03 -1.01 -0.55 8.53 6.88 1bldA13 ASN 80 HA -0.11 0.16 0.22 -0.75 4.76 4.27 1bldA13 ASN 80 HB2 -0.02 0.13 -0.34 -0.04 2.88 2.61 1bldA13 ASN 80 HB3 -0.02 -0.09 0.19 -0.04 2.79 2.82 1bldA13 ASN 80 HD21 -0.02 -0.03 0.03 -0.04 7.03 6.97 1bldA13 ASN 80 HD22 -0.01 -0.08 0.03 -0.04 7.74 7.64 1bldA13 ARG 81 H -0.15 0.01 -0.16 -0.55 8.46 7.61 1bldA13 ARG 81 HA -0.02 0.23 0.50 -0.75 4.34 4.30 1bldA13 ARG 81 HB2 -0.04 -0.08 -0.32 -0.04 1.90 1.42 1bldA13 ARG 81 HB3 -0.00 -0.18 -0.31 -0.04 1.80 1.27 1bldA13 ARG 81 HG2 0.02 -0.11 -0.26 -0.04 1.67 1.28 1bldA13 ARG 81 HG3 -0.01 0.39 -0.58 -0.04 1.67 1.43 1bldA13 ARG 81 HD2 -0.00 -0.02 -0.24 -0.04 3.22 2.92 1bldA13 ARG 81 HD3 0.01 -0.06 -0.45 -0.04 3.22 2.68 1bldA13 TYR 82 H 0.23 0.81 0.15 -0.55 8.29 8.93 1bldA13 TYR 82 HA -0.04 0.09 0.84 -0.75 4.56 4.70 1bldA13 TYR 82 HB2 -0.05 0.03 0.05 -0.04 3.06 3.06 1bldA13 TYR 82 HB3 -0.07 0.07 0.09 -0.04 2.98 3.03 1bldA13 TYR 82 HD2 -0.05 0.21 0.00 -0.04 7.15 7.28 1bldA13 TYR 82 HE2 -0.02 0.05 -0.02 -0.04 6.85 6.82 1bldA13 LEU 83 H 0.00 0.16 0.11 -0.55 8.37 8.09 1bldA13 LEU 83 HA -0.02 0.08 0.41 -0.75 4.35 4.07 1bldA13 LEU 83 HB2 -0.11 -0.04 0.01 -0.04 1.64 1.47 1bldA13 LEU 83 HB3 -0.06 0.01 0.05 -0.04 1.64 1.60 1bldA13 LEU 83 HG -0.06 0.02 -0.23 -0.04 1.64 1.33 1bldA13 LEU 83 HD13 -0.10 0.03 -0.09 -0.04 0.93 0.74 1bldA13 LEU 83 HD23 -0.41 -0.02 -0.12 -0.04 0.89 0.30 1bldA13 ALA 84 H 0.02 0.58 0.38 -0.55 8.40 8.82 1bldA13 ALA 84 HA 0.14 0.20 0.93 -0.75 4.34 4.85 1bldA13 ALA 84 HB3 0.03 -0.01 -0.07 -0.04 1.41 1.31 1bldA13 MET 85 H 0.17 0.25 0.15 -0.55 8.47 8.49 1bldA13 MET 85 HA 0.01 0.07 0.73 -0.75 4.52 4.57 1bldA13 MET 85 HB2 0.26 -0.01 -0.02 -0.04 2.15 2.34 1bldA13 MET 85 HB3 0.10 -0.05 0.03 -0.04 2.03 2.08 1bldA13 MET 85 HG2 -0.24 0.29 -0.16 -0.04 2.63 2.47 1bldA13 MET 85 HG3 -0.06 -0.05 -0.10 -0.04 2.56 2.31 1bldA13 MET 85 HE3 0.13 0.00 -0.11 -0.04 2.10 2.07 1bldA13 LYS 86 H -0.09 0.21 0.01 -0.55 8.42 7.99 1bldA13 LYS 86 HA -0.02 0.20 0.67 -0.75 4.32 4.41 1bldA13 LYS 86 HB2 -0.08 -0.06 0.22 -0.04 1.87 1.91 1bldA13 LYS 86 HB3 -0.05 -0.25 0.22 -0.04 1.79 1.66 1bldA13 LYS 86 HG2 -0.04 0.11 -0.10 -0.04 1.46 1.39 1bldA13 LYS 86 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.39 1bldA13 LYS 86 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 1bldA13 LYS 86 HD3 -0.01 -0.10 0.10 -0.04 1.68 1.62 1bldA13 LYS 86 HE2 -0.00 0.08 -0.12 -0.04 2.99 2.90 1bldA13 LYS 86 HE3 -0.02 0.04 -0.07 -0.04 2.99 2.89 1bldA13 GLU 87 H -0.03 0.12 0.16 -0.55 8.60 8.31 1bldA13 GLU 87 HA -0.12 0.19 0.51 -0.75 4.29 4.11 1bldA13 GLU 87 HB2 0.01 -0.04 0.07 -0.04 2.09 2.10 1bldA13 GLU 87 HB3 0.09 0.07 0.05 -0.04 1.99 2.15 1bldA13 GLU 87 HG2 0.04 -0.06 0.13 -0.04 2.34 2.40 1bldA13 GLU 87 HG3 0.07 0.04 0.03 -0.04 2.34 2.44 1bldA13 ASP 88 H -0.06 -0.00 0.04 -0.55 8.40 7.83 1bldA13 ASP 88 HA -0.09 0.16 0.45 -0.75 4.63 4.40 1bldA13 ASP 88 HB2 -0.06 0.05 -0.01 -0.04 2.71 2.65 1bldA13 ASP 88 HB3 -0.04 0.06 0.10 -0.04 2.70 2.77 1bldA13 GLY 89 H -0.13 -0.12 -0.28 -0.55 8.43 7.35 1bldA13 GLY 89 HA2 -0.23 0.16 0.14 -0.51 4.01 3.58 1bldA13 GLY 89 HA3 -0.20 0.05 0.78 -0.51 4.01 4.13 1bldA13 ARG 90 H -0.08 -0.15 0.06 -0.55 8.46 7.73 1bldA13 ARG 90 HA -0.06 0.12 0.57 -0.75 4.34 4.22 1bldA13 ARG 90 HB2 -0.07 -0.08 0.16 -0.04 1.90 1.87 1bldA13 ARG 90 HB3 -0.13 0.13 0.01 -0.04 1.80 1.77 1bldA13 ARG 90 HG2 0.06 0.03 -0.06 -0.04 1.67 1.67 1bldA13 ARG 90 HG3 -0.02 -0.10 0.03 -0.04 1.67 1.54 1bldA13 ARG 90 HD2 0.06 0.05 0.00 -0.04 3.22 3.29 1bldA13 ARG 90 HD3 0.02 0.00 -0.00 -0.04 3.22 3.19 1bldA13 LEU 91 H -0.52 0.17 0.24 -0.55 8.37 7.71 1bldA13 LEU 91 HA -0.11 0.16 0.84 -0.75 4.35 4.49 1bldA13 LEU 91 HB2 -0.26 -0.04 0.16 -0.04 1.64 1.45 1bldA13 LEU 91 HB3 -0.14 0.04 -0.02 -0.04 1.64 1.48 1bldA13 LEU 91 HG -0.03 -0.01 -0.07 -0.04 1.64 1.49 1bldA13 LEU 91 HD13 -0.03 -0.07 -0.19 -0.04 0.93 0.60 1bldA13 LEU 91 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 1bldA13 LEU 92 H -0.08 0.64 0.37 -0.55 8.37 8.76 1bldA13 LEU 92 HA -0.11 0.17 0.71 -0.75 4.35 4.36 1bldA13 LEU 92 HB2 -0.05 0.04 0.08 -0.04 1.64 1.67 1bldA13 LEU 92 HB3 -0.10 -0.02 -0.12 -0.04 1.64 1.35 1bldA13 LEU 92 HG -0.08 -0.01 -0.20 -0.04 1.64 1.31 1bldA13 LEU 92 HD13 -0.02 0.07 -0.23 -0.04 0.93 0.71 1bldA13 LEU 92 HD23 -0.04 -0.03 -0.09 -0.04 0.89 0.69 1bldA13 ALA 93 H -0.04 0.16 0.17 -0.55 8.40 8.15 1bldA13 ALA 93 HA -0.01 0.25 0.74 -0.75 4.34 4.56 1bldA13 ALA 93 HB3 -0.02 0.02 -0.17 -0.04 1.41 1.19 1bldA13 SER 94 H 0.05 0.38 0.04 -0.55 8.46 8.38 1bldA13 SER 94 HA 0.03 0.08 0.70 -0.75 4.49 4.54 1bldA13 SER 94 HB2 0.03 -0.02 -0.02 -0.04 3.95 3.90 1bldA13 SER 94 HB3 0.01 0.03 -0.11 -0.04 3.93 3.81 1bldA13 LYS 95 H 0.04 0.14 0.13 -0.55 8.42 8.19 1bldA13 LYS 95 HA 0.10 0.21 0.52 -0.75 4.32 4.40 1bldA13 LYS 95 HB2 0.04 -0.10 0.15 -0.04 1.87 1.91 1bldA13 LYS 95 HB3 0.06 0.04 0.10 -0.04 1.79 1.95 1bldA13 LYS 95 HG2 0.03 0.19 0.12 -0.04 1.46 1.76 1bldA13 LYS 95 HG3 0.03 -0.08 0.15 -0.04 1.46 1.52 1bldA13 LYS 95 HD2 0.02 0.03 0.06 -0.04 1.69 1.76 1bldA13 LYS 95 HD3 0.02 0.01 0.05 -0.04 1.68 1.72 1bldA13 LYS 95 HE2 0.02 -0.04 0.07 -0.04 2.99 2.99 1bldA13 LYS 95 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 1bldA13 SER 96 H 0.04 0.00 -0.10 -0.55 8.46 7.85 1bldA13 SER 96 HA -0.03 0.08 0.65 -0.75 4.49 4.43 1bldA13 SER 96 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.89 1bldA13 SER 96 HB3 -0.04 0.04 0.05 -0.04 3.93 3.94 1bldA13 VAL 97 H -0.33 0.09 0.17 -0.55 8.24 7.62 1bldA13 VAL 97 HA -0.19 0.18 0.56 -0.75 4.13 3.93 1bldA13 VAL 97 HB -1.57 0.06 0.08 -0.04 2.12 0.65 1bldA13 VAL 97 HG13 -0.38 -0.03 -0.08 -0.04 0.97 0.44 1bldA13 VAL 97 HG23 -0.35 0.04 0.04 -0.04 0.95 0.63 1bldA13 THR 98 H -0.18 0.24 0.08 -0.55 8.28 7.87 1bldA13 THR 98 HA -0.08 0.20 0.63 -0.75 4.39 4.39 1bldA13 THR 98 HB -0.03 -0.19 0.14 -0.04 4.32 4.20 1bldA13 THR 98 HG23 -0.04 0.05 -0.24 -0.04 1.22 0.94 1bldA13 ASP 99 H -0.01 0.21 0.13 -0.55 8.40 8.18 1bldA13 ASP 99 HA 0.22 0.12 0.47 -0.75 4.63 4.69 1bldA13 ASP 99 HB2 0.06 0.03 0.14 -0.04 2.71 2.90 1bldA13 ASP 99 HB3 0.03 0.02 0.15 -0.04 2.70 2.86 1bldA13 GLU 100 H -0.04 0.03 -0.50 -0.55 8.60 7.55 1bldA13 GLU 100 HA -0.02 0.09 0.75 -0.75 4.29 4.36 1bldA13 GLU 100 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 1bldA13 GLU 100 HB3 0.08 0.15 0.25 -0.04 1.99 2.43 1bldA13 GLU 100 HG2 0.15 0.03 0.00 -0.04 2.34 2.49 1bldA13 GLU 100 HG3 0.02 -0.10 -0.14 -0.04 2.34 2.08 1bldA13 CYS 101 H -0.25 0.16 -0.42 -0.55 8.50 7.44 1bldA13 CYS 101 HA 0.05 0.17 0.75 -0.75 4.58 4.79 1bldA13 CYS 101 HB2 -0.44 -0.02 0.03 -0.04 2.97 2.50 1bldA13 CYS 101 HB3 -0.04 0.20 0.22 -0.04 2.97 3.31 1bldA13 PHE 102 H -0.33 -0.03 0.16 -0.55 8.34 7.59 1bldA13 PHE 102 HA -0.08 0.24 0.80 -0.75 4.62 4.83 1bldA13 PHE 102 HB2 -0.32 -0.05 0.17 -0.04 3.15 2.90 1bldA13 PHE 102 HB3 -0.32 -0.02 0.03 -0.04 3.06 2.71 1bldA13 PHE 102 HD2 -0.12 0.06 0.03 -0.04 7.28 7.21 1bldA13 PHE 102 HE2 -0.06 -0.02 -0.07 -0.04 7.38 7.19 1bldA13 PHE 102 HZ -0.06 0.02 -0.08 -0.04 7.32 7.15 1bldA13 PHE 103 H 0.18 0.22 0.15 -0.55 8.34 8.33 1bldA13 PHE 103 HA 0.02 0.03 0.79 -0.75 4.62 4.71 1bldA13 PHE 103 HB2 0.05 -0.01 0.05 -0.04 3.15 3.19 1bldA13 PHE 103 HB3 0.11 0.08 -0.13 -0.04 3.06 3.08 1bldA13 PHE 103 HD2 0.02 0.03 -0.28 -0.04 7.28 7.01 1bldA13 PHE 103 HE2 -0.02 0.08 -0.20 -0.04 7.38 7.20 1bldA13 PHE 103 HZ -0.02 -0.09 -0.23 -0.04 7.32 6.95 1bldA13 PHE 104 H 0.08 0.23 0.06 -0.55 8.34 8.15 1bldA13 PHE 104 HA 0.08 0.03 0.43 -0.75 4.62 4.41 1bldA13 PHE 104 HB2 0.06 0.03 0.05 -0.04 3.15 3.25 1bldA13 PHE 104 HB3 0.06 0.03 0.00 -0.04 3.06 3.12 1bldA13 PHE 104 HD2 0.01 0.13 -0.08 -0.04 7.28 7.29 1bldA13 PHE 104 HE2 -0.03 -0.03 -0.02 -0.04 7.38 7.25 1bldA13 PHE 104 HZ -0.05 -0.02 -0.02 -0.04 7.32 7.19 1bldA13 GLU 105 H 0.22 0.25 0.31 -0.55 8.60 8.84 1bldA13 GLU 105 HA -0.10 0.23 0.98 -0.75 4.29 4.64 1bldA13 GLU 105 HB2 -0.04 0.05 -0.05 -0.04 2.09 2.00 1bldA13 GLU 105 HB3 -0.38 0.03 0.10 -0.04 1.99 1.71 1bldA13 GLU 105 HG2 -0.94 -0.04 -0.27 -0.04 2.34 1.06 1bldA13 GLU 105 HG3 -0.57 -0.03 -0.05 -0.04 2.34 1.65 1bldA13 ARG 106 H -0.08 0.41 0.24 -0.55 8.46 8.47 1bldA13 ARG 106 HA 0.31 0.14 0.85 -0.75 4.34 4.88 1bldA13 ARG 106 HB2 0.12 0.02 -0.17 -0.04 1.90 1.84 1bldA13 ARG 106 HB3 0.11 -0.04 0.06 -0.04 1.80 1.89 1bldA13 ARG 106 HG2 0.14 0.03 0.04 -0.04 1.67 1.84 1bldA13 ARG 106 HG3 0.09 -0.02 -0.00 -0.04 1.67 1.71 1bldA13 ARG 106 HD2 0.09 -0.09 -0.40 -0.04 3.22 2.78 1bldA13 ARG 106 HD3 0.07 -0.00 -0.14 -0.04 3.22 3.11 1bldA13 LEU 107 H 0.34 0.19 0.18 -0.55 8.37 8.53 1bldA13 LEU 107 HA 0.19 0.27 1.03 -0.75 4.35 5.08 1bldA13 LEU 107 HB2 0.32 0.03 0.16 -0.04 1.64 2.11 1bldA13 LEU 107 HB3 0.03 -0.05 0.24 -0.04 1.64 1.83 1bldA13 LEU 107 HG 0.11 -0.05 0.24 -0.04 1.64 1.90 1bldA13 LEU 107 HD13 0.12 0.01 0.10 -0.04 0.93 1.13 1bldA13 LEU 107 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.83 1bldA13 GLU 108 H 0.14 0.17 0.09 -0.55 8.60 8.46 1bldA13 GLU 108 HA 0.07 0.18 0.61 -0.75 4.29 4.40 1bldA13 GLU 108 HB2 0.15 -0.09 -0.01 -0.04 2.09 2.10 1bldA13 GLU 108 HB3 0.07 -0.00 0.12 -0.04 1.99 2.13 1bldA13 GLU 108 HG2 0.07 0.06 -0.15 -0.04 2.34 2.29 1bldA13 GLU 108 HG3 0.13 0.01 -0.07 -0.04 2.34 2.37 1bldA13 SER 109 H 0.05 0.18 0.16 -0.55 8.46 8.30 1bldA13 SER 109 HA 0.03 0.17 0.52 -0.75 4.49 4.46 1bldA13 SER 109 HB2 0.02 0.03 0.12 -0.04 3.95 4.09 1bldA13 SER 109 HB3 0.03 -0.01 0.09 -0.04 3.93 4.00 1bldA13 ASN 110 H 0.12 -0.04 -0.52 -0.55 8.53 7.55 1bldA13 ASN 110 HA 0.10 0.20 0.62 -0.75 4.76 4.93 1bldA13 ASN 110 HB2 0.23 -0.08 -0.03 -0.04 2.88 2.97 1bldA13 ASN 110 HB3 0.36 0.07 0.10 -0.04 2.79 3.28 1bldA13 ASN 110 HD21 0.06 -0.11 -0.04 -0.04 7.03 6.90 1bldA13 ASN 110 HD22 0.04 0.04 -0.06 -0.04 7.74 7.72 1bldA13 ASN 111 H 0.06 0.18 -0.65 -0.55 8.53 7.58 1bldA13 ASN 111 HA -0.04 0.05 0.33 -0.75 4.76 4.34 1bldA13 ASN 111 HB2 -0.28 0.15 0.31 -0.04 2.88 3.03 1bldA13 ASN 111 HB3 -0.13 -0.03 0.15 -0.04 2.79 2.73 1bldA13 ASN 111 HD21 -0.04 -0.02 0.00 -0.04 7.03 6.93 1bldA13 ASN 111 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 1bldA13 TYR 112 H 0.12 0.08 0.10 -0.55 8.29 8.04 1bldA13 TYR 112 HA 0.07 0.35 0.81 -0.75 4.56 5.03 1bldA13 TYR 112 HB2 0.04 -0.19 -0.10 -0.04 3.06 2.77 1bldA13 TYR 112 HB3 0.06 -0.13 0.19 -0.04 2.98 3.05 1bldA13 TYR 112 HD2 0.02 -0.08 -0.34 -0.04 7.15 6.71 1bldA13 TYR 112 HE2 -0.00 -0.05 -0.03 -0.04 6.85 6.72 1bldA13 ASN 113 H 0.30 0.20 0.30 -0.55 8.53 8.78 1bldA13 ASN 113 HA 0.07 0.25 0.94 -0.75 4.76 5.27 1bldA13 ASN 113 HB2 0.06 -0.05 0.05 -0.04 2.88 2.89 1bldA13 ASN 113 HB3 -0.32 -0.00 -0.04 -0.04 2.79 2.38 1bldA13 ASN 113 HD21 0.33 0.01 -0.05 -0.04 7.03 7.28 1bldA13 ASN 113 HD22 0.08 -0.04 -0.09 -0.04 7.74 7.65 1bldA13 THR 114 H 0.01 0.68 0.36 -0.55 8.28 8.79 1bldA13 THR 114 HA 0.11 0.39 0.96 -0.75 4.39 5.10 1bldA13 THR 114 HB 0.11 -0.00 0.00 -0.04 4.32 4.39 1bldA13 THR 114 HG23 0.05 0.00 -0.08 -0.04 1.22 1.15 1bldA13 TYR 115 H 0.16 0.24 0.22 -0.55 8.29 8.36 1bldA13 TYR 115 HA 0.11 0.35 0.89 -0.75 4.56 5.15 1bldA13 TYR 115 HB2 -0.17 -0.04 0.23 -0.04 3.06 3.04 1bldA13 TYR 115 HB3 -0.03 0.01 -0.01 -0.04 2.98 2.91 1bldA13 TYR 115 HD2 -0.33 0.11 -0.02 -0.04 7.15 6.86 1bldA13 TYR 115 HE2 -0.11 -0.02 -0.08 -0.04 6.85 6.60 1bldA13 ARG 116 H 0.29 0.54 0.14 -0.55 8.46 8.88 1bldA13 ARG 116 HA 0.09 0.08 0.85 -0.75 4.34 4.60 1bldA13 ARG 116 HB2 0.06 -0.02 -0.03 -0.04 1.90 1.87 1bldA13 ARG 116 HB3 0.24 -0.04 0.03 -0.04 1.80 1.98 1bldA13 ARG 116 HG2 0.27 -0.05 -0.26 -0.04 1.67 1.58 1bldA13 ARG 116 HG3 -0.15 0.08 0.09 -0.04 1.67 1.65 1bldA13 ARG 116 HD2 -0.19 0.10 0.05 -0.04 3.22 3.15 1bldA13 ARG 116 HD3 0.03 -0.08 -0.02 -0.04 3.22 3.11 1bldA13 SER 117 H 0.03 0.48 0.28 -0.55 8.46 8.71 1bldA13 SER 117 HA 0.13 0.11 0.57 -0.75 4.49 4.55 1bldA13 SER 117 HB2 0.31 -0.00 -0.02 -0.04 3.95 4.19 1bldA13 SER 117 HB3 0.22 0.40 0.06 -0.04 3.93 4.56 1bldA13 ARG 118 H -0.19 0.24 0.11 -0.55 8.46 8.06 1bldA13 ARG 118 HA 0.10 0.20 0.65 -0.75 4.34 4.53 1bldA13 ARG 118 HB2 -0.37 -0.00 -0.06 -0.04 1.90 1.43 1bldA13 ARG 118 HB3 -0.17 -0.13 0.23 -0.04 1.80 1.69 1bldA13 ARG 118 HG2 -0.07 0.03 -0.18 -0.04 1.67 1.41 1bldA13 ARG 118 HG3 -0.16 0.02 -0.02 -0.04 1.67 1.47 1bldA13 ARG 118 HD2 -0.27 -0.03 0.02 -0.04 3.22 2.90 1bldA13 ARG 118 HD3 -0.16 0.02 0.02 -0.04 3.22 3.05 1bldA13 LYS 119 H -0.16 0.15 0.14 -0.55 8.42 7.99 1bldA13 LYS 119 HA -0.22 0.06 0.36 -0.75 4.32 3.76 1bldA13 LYS 119 HB2 -0.27 0.02 0.13 -0.04 1.87 1.71 1bldA13 LYS 119 HB3 -0.79 -0.01 0.05 -0.04 1.79 1.00 1bldA13 LYS 119 HG2 -1.18 0.03 -0.13 -0.04 1.46 0.14 1bldA13 LYS 119 HG3 -0.43 0.02 0.09 -0.04 1.46 1.10 1bldA13 LYS 119 HD2 -0.17 -0.01 0.02 -0.04 1.69 1.49 1bldA13 LYS 119 HD3 -0.18 -0.01 -0.03 -0.04 1.68 1.41 1bldA13 LYS 119 HE2 -0.09 0.00 -0.03 -0.04 2.99 2.84 1bldA13 LYS 119 HE3 -0.15 0.01 0.00 -0.04 2.99 2.81 1bldA13 TYR 120 H -0.02 -0.03 -0.68 -0.55 8.29 7.01 1bldA13 TYR 120 HA 0.08 0.20 0.80 -0.75 4.56 4.88 1bldA13 TYR 120 HB2 0.21 -0.00 0.08 -0.04 3.06 3.31 1bldA13 TYR 120 HB3 0.41 0.06 0.04 -0.04 2.98 3.45 1bldA13 TYR 120 HD2 0.13 -0.01 -0.07 -0.04 7.15 7.16 1bldA13 TYR 120 HE2 0.04 -0.01 -0.07 -0.04 6.85 6.77 1bldA13 THR 121 H -0.00 0.35 -0.26 -0.55 8.28 7.82 1bldA13 THR 121 HA -0.02 0.24 0.41 -0.75 4.39 4.27 1bldA13 THR 121 HB -0.04 -0.05 0.16 -0.04 4.32 4.35 1bldA13 THR 121 HG23 0.07 0.05 0.11 -0.04 1.22 1.40 1bldA13 SER 122 H -0.04 -0.06 -1.17 -0.55 8.46 6.64 1bldA13 SER 122 HA -0.29 0.12 0.63 -0.75 4.49 4.20 1bldA13 SER 122 HB2 -0.76 0.00 -0.01 -0.04 3.95 3.14 1bldA13 SER 122 HB3 -0.88 0.02 0.14 -0.04 3.93 3.17 1bldA13 TRP 123 H -0.03 0.36 -0.29 -0.55 7.97 7.45 1bldA13 TRP 123 HA 0.17 0.13 0.52 -0.75 4.62 4.69 1bldA13 TRP 123 HB2 0.07 -0.10 -0.07 -0.04 3.23 3.08 1bldA13 TRP 123 HB3 0.09 -0.01 0.06 -0.04 3.23 3.33 1bldA13 TRP 123 HD1 0.13 -0.03 -0.03 -0.04 7.22 7.25 1bldA13 TRP 123 HE1 0.06 0.02 0.11 -0.04 10.20 10.36 1bldA13 TRP 123 HE3 0.08 -0.11 -0.12 -0.04 7.59 7.40 1bldA13 TRP 123 HZ2 0.04 -0.04 0.06 -0.04 7.44 7.46 1bldA13 TRP 123 HZ3 0.09 -0.06 -0.04 -0.04 7.13 7.08 1bldA13 TRP 123 HH2 0.04 -0.07 -0.00 -0.04 7.19 7.12 1bldA13 TYR 124 H 0.60 0.17 0.03 -0.55 8.29 8.54 1bldA13 TYR 124 HA 0.25 0.10 0.97 -0.75 4.56 5.13 1bldA13 TYR 124 HB2 0.18 -0.06 -0.12 -0.04 3.06 3.03 1bldA13 TYR 124 HB3 0.18 0.12 0.04 -0.04 2.98 3.28 1bldA13 TYR 124 HD2 0.17 -0.00 -0.28 -0.04 7.15 6.99 1bldA13 TYR 124 HE2 0.06 0.02 -0.15 -0.04 6.85 6.73 1bldA13 VAL 125 H 0.31 0.60 0.25 -0.55 8.24 8.85 1bldA13 VAL 125 HA 0.13 0.07 0.66 -0.75 4.13 4.24 1bldA13 VAL 125 HB -0.05 0.01 0.18 -0.04 2.12 2.22 1bldA13 VAL 125 HG13 -0.17 -0.02 -0.13 -0.04 0.97 0.61 1bldA13 VAL 125 HG23 -0.06 0.00 -0.12 -0.04 0.95 0.73 1bldA13 ALA 126 H 0.13 0.26 0.18 -0.55 8.40 8.42 1bldA13 ALA 126 HA 0.34 0.20 0.69 -0.75 4.34 4.82 1bldA13 ALA 126 HB3 0.14 0.03 -0.20 -0.04 1.41 1.34 1bldA13 LEU 127 H 0.11 0.19 0.16 -0.55 8.37 8.28 1bldA13 LEU 127 HA 0.03 -0.12 0.88 -0.75 4.35 4.38 1bldA13 LEU 127 HB2 -0.06 0.09 -0.05 -0.04 1.64 1.59 1bldA13 LEU 127 HB3 -0.05 0.07 0.07 -0.04 1.64 1.68 1bldA13 LEU 127 HG 0.19 0.02 -0.03 -0.04 1.64 1.78 1bldA13 LEU 127 HD13 0.08 0.00 -0.17 -0.04 0.93 0.81 1bldA13 LEU 127 HD23 0.10 0.00 -0.26 -0.04 0.89 0.69 1bldA13 LYS 128 H -0.12 0.52 0.14 -0.55 8.42 8.40 1bldA13 LYS 128 HA -0.09 0.22 0.69 -0.75 4.32 4.38 1bldA13 LYS 128 HB2 -0.17 -0.21 0.18 -0.04 1.87 1.63 1bldA13 LYS 128 HB3 -0.13 0.04 0.13 -0.04 1.79 1.79 1bldA13 LYS 128 HG2 -0.13 0.06 -0.12 -0.04 1.46 1.23 1bldA13 LYS 128 HG3 -0.17 0.01 -0.52 -0.04 1.46 0.74 1bldA13 LYS 128 HD2 -0.29 0.11 -0.31 -0.04 1.69 1.16 1bldA13 LYS 128 HD3 -0.17 -0.09 -0.06 -0.04 1.68 1.32 1bldA13 LYS 128 HE2 -0.18 -0.06 -0.00 -0.04 2.99 2.71 1bldA13 LYS 128 HE3 -0.16 0.03 -0.02 -0.04 2.99 2.79 1bldA13 ARG 129 H -0.20 -0.15 0.20 -0.55 8.46 7.76 1bldA13 ARG 129 HA -0.22 0.31 0.69 -0.75 4.34 4.37 1bldA13 ARG 129 HB2 -0.03 0.03 -0.06 -0.04 1.90 1.80 1bldA13 ARG 129 HB3 -0.02 0.11 0.02 -0.04 1.80 1.87 1bldA13 ARG 129 HG2 -0.07 0.04 -0.46 -0.04 1.67 1.14 1bldA13 ARG 129 HG3 -0.09 -0.15 0.05 -0.04 1.67 1.43 1bldA13 ARG 129 HD2 -0.02 0.05 -0.06 -0.04 3.22 3.15 1bldA13 ARG 129 HD3 -0.04 0.01 -0.05 -0.04 3.22 3.10 1bldA13 THR 130 H -0.19 -0.05 0.21 -0.55 8.28 7.69 1bldA13 THR 130 HA -0.08 0.23 0.57 -0.75 4.39 4.35 1bldA13 THR 130 HB -0.05 0.05 0.12 -0.04 4.32 4.40 1bldA13 THR 130 HG23 -0.11 -0.04 0.03 -0.04 1.22 1.06 1bldA13 GLY 131 H -0.68 -0.03 -0.76 -0.55 8.43 6.41 1bldA13 GLY 131 HA2 -0.54 -0.01 0.12 -0.51 4.01 3.08 1bldA13 GLY 131 HA3 -0.18 0.31 0.64 -0.51 4.01 4.27 1bldA13 GLN 132 H -0.21 -0.19 -0.14 -0.55 8.47 7.39 1bldA13 GLN 132 HA -0.00 0.26 0.74 -0.75 4.36 4.61 1bldA13 GLN 132 HB2 -0.16 -0.16 0.02 -0.04 2.15 1.81 1bldA13 GLN 132 HB3 -0.20 0.09 0.05 -0.04 2.02 1.92 1bldA13 GLN 132 HG2 -0.07 0.03 -0.22 -0.04 2.40 2.11 1bldA13 GLN 132 HG3 -0.08 0.01 -0.02 -0.04 2.39 2.25 1bldA13 GLN 132 HE21 -0.09 -0.02 0.07 -0.04 6.97 6.89 1bldA13 GLN 132 HE22 0.10 0.05 0.06 -0.04 7.69 7.86 1bldA13 TYR 133 H 0.10 0.22 0.16 -0.55 8.29 8.21 1bldA13 TYR 133 HA -0.04 0.06 0.72 -0.75 4.56 4.54 1bldA13 TYR 133 HB2 -0.04 0.09 0.04 -0.04 3.06 3.10 1bldA13 TYR 133 HB3 -0.03 0.07 0.04 -0.04 2.98 3.01 1bldA13 TYR 133 HD2 -0.04 0.14 -0.01 -0.04 7.15 7.20 1bldA13 TYR 133 HE2 -0.05 0.00 0.01 -0.04 6.85 6.77 1bldA13 LYS 134 H -0.01 0.17 0.26 -0.55 8.42 8.28 1bldA13 LYS 134 HA -0.21 -0.06 0.41 -0.75 4.32 3.71 1bldA13 LYS 134 HB2 -0.06 -0.02 -0.49 -0.04 1.87 1.27 1bldA13 LYS 134 HB3 -0.01 0.22 -0.07 -0.04 1.79 1.89 1bldA13 LYS 134 HG2 -0.06 0.08 -0.10 -0.04 1.46 1.33 1bldA13 LYS 134 HG3 -0.08 -0.11 -0.01 -0.04 1.46 1.22 1bldA13 LYS 134 HD2 -0.01 0.14 -0.16 -0.04 1.69 1.62 1bldA13 LYS 134 HD3 0.00 0.01 -0.30 -0.04 1.68 1.35 1bldA13 LYS 134 HE2 -0.01 0.03 -0.07 -0.04 2.99 2.89 1bldA13 LYS 134 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.82 1bldA13 LEU 135 H -0.17 0.05 0.19 -0.55 8.37 7.89 1bldA13 LEU 135 HA -0.01 0.16 0.42 -0.75 4.35 4.17 1bldA13 LEU 135 HB2 -0.13 0.05 0.18 -0.04 1.64 1.70 1bldA13 LEU 135 HB3 -0.13 -0.14 0.15 -0.04 1.64 1.48 1bldA13 LEU 135 HG -0.19 0.00 0.10 -0.04 1.64 1.52 1bldA13 LEU 135 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 1bldA13 LEU 135 HD23 -0.11 0.02 0.01 -0.04 0.89 0.77 1bldA13 GLY 136 H -0.16 0.20 0.29 -0.55 8.43 8.21 1bldA13 GLY 136 HA2 -0.18 0.13 0.44 -0.51 4.01 3.89 1bldA13 GLY 136 HA3 -0.38 0.03 0.38 -0.51 4.01 3.53 1bldA13 SER 137 H -0.34 -0.16 -1.03 -0.55 8.46 6.39 1bldA13 SER 137 HA -0.82 0.22 0.72 -0.75 4.49 3.86 1bldA13 SER 137 HB2 -0.11 0.02 0.05 -0.04 3.95 3.87 1bldA13 SER 137 HB3 -0.34 0.06 0.05 -0.04 3.93 3.65 1bldA13 LYS 138 H -0.12 0.15 0.01 -0.55 8.42 7.90 1bldA13 LYS 138 HA 0.06 0.14 0.65 -0.75 4.32 4.42 1bldA13 LYS 138 HB2 -0.04 -0.02 0.09 -0.04 1.87 1.86 1bldA13 LYS 138 HB3 0.00 -0.01 0.04 -0.04 1.79 1.79 1bldA13 LYS 138 HG2 -0.00 0.05 0.01 -0.04 1.46 1.48 1bldA13 LYS 138 HG3 -0.04 -0.07 -0.06 -0.04 1.46 1.25 1bldA13 LYS 138 HD2 -0.06 -0.07 0.04 -0.04 1.69 1.55 1bldA13 LYS 138 HD3 -0.04 0.00 0.01 -0.04 1.68 1.62 1bldA13 LYS 138 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 1bldA13 LYS 138 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 1bldA13 THR 139 H -0.01 0.08 -0.25 -0.55 8.28 7.55 1bldA13 THR 139 HA 0.12 0.01 0.39 -0.75 4.39 4.15 1bldA13 THR 139 HB 0.26 -0.06 0.01 -0.04 4.32 4.48 1bldA13 THR 139 HG23 0.07 0.04 -0.06 -0.04 1.22 1.22 1bldA13 GLY 140 H 0.18 0.14 0.16 -0.55 8.43 8.36 1bldA13 GLY 140 HA2 0.38 -0.03 0.26 -0.51 4.01 4.11 1bldA13 GLY 140 HA3 0.21 0.20 0.56 -0.51 4.01 4.48 1bldA13 PRO 141 HA -0.20 0.09 0.36 -0.51 4.44 4.17 1bldA13 PRO 141 HB2 -0.03 0.03 0.00 -0.04 2.28 2.24 1bldA13 PRO 141 HB3 -0.10 0.02 0.10 -0.04 2.02 2.01 1bldA13 PRO 141 HG2 0.02 0.05 0.03 -0.04 2.03 2.09 1bldA13 PRO 141 HG3 0.04 0.06 0.04 -0.04 2.03 2.14 1bldA13 PRO 141 HD2 0.09 0.19 0.17 -0.04 3.68 4.09 1bldA13 PRO 141 HD3 0.18 0.16 0.13 -0.04 3.65 4.08 1bldA13 GLY 142 H -0.06 0.12 0.07 -0.55 8.43 8.01 1bldA13 GLY 142 HA2 -0.03 -0.02 0.35 -0.51 4.01 3.80 1bldA13 GLY 142 HA3 -0.01 0.12 0.40 -0.51 4.01 4.01 1bldA13 GLN 143 H -0.03 0.53 -1.14 -0.55 8.47 7.29 1bldA13 GLN 143 HA -0.02 0.07 0.68 -0.75 4.36 4.34 1bldA13 GLN 143 HB2 0.01 0.32 0.15 -0.04 2.15 2.59 1bldA13 GLN 143 HB3 -0.00 -0.20 0.03 -0.04 2.02 1.81 1bldA13 GLN 143 HG2 0.00 -0.06 0.01 -0.04 2.40 2.31 1bldA13 GLN 143 HG3 0.00 -0.01 -0.10 -0.04 2.39 2.24 1bldA13 GLN 143 HE21 0.03 -0.12 -0.03 -0.04 6.97 6.80 1bldA13 GLN 143 HE22 0.06 0.28 0.00 -0.04 7.69 7.99 1bldA13 LYS 144 H -0.05 0.24 0.17 -0.55 8.42 8.22 1bldA13 LYS 144 HA -0.09 0.11 0.44 -0.75 4.32 4.02 1bldA13 LYS 144 HB2 -0.09 0.02 0.06 -0.04 1.87 1.82 1bldA13 LYS 144 HB3 -0.15 0.01 0.13 -0.04 1.79 1.74 1bldA13 LYS 144 HG2 -0.08 0.02 -0.04 -0.04 1.46 1.31 1bldA13 LYS 144 HG3 -0.06 0.05 0.09 -0.04 1.46 1.49 1bldA13 LYS 144 HD2 -0.12 -0.01 0.01 -0.04 1.69 1.53 1bldA13 LYS 144 HD3 -0.07 0.02 0.01 -0.04 1.68 1.60 1bldA13 LYS 144 HE2 -0.06 0.01 0.02 -0.04 2.99 2.92 1bldA13 LYS 144 HE3 -0.10 -0.01 0.00 -0.04 2.99 2.83 1bldA13 ALA 145 H -0.04 0.06 -0.57 -0.55 8.40 7.31 1bldA13 ALA 145 HA -0.10 0.05 0.38 -0.75 4.34 3.92 1bldA13 ALA 145 HB3 0.01 0.01 0.07 -0.04 1.41 1.47 1bldA13 ILE 146 H -0.01 0.07 -1.14 -0.55 8.25 6.61 1bldA13 ILE 146 HA 0.35 0.28 0.71 -0.75 4.18 4.77 1bldA13 ILE 146 HB 0.09 -0.09 0.09 -0.04 1.89 1.94 1bldA13 ILE 146 HG12 -0.05 0.05 -0.02 -0.04 1.49 1.43 1bldA13 ILE 146 HG13 -0.02 -0.07 -0.27 -0.04 1.21 0.81 1bldA13 ILE 146 HG23 -0.01 0.05 -0.18 -0.04 0.93 0.75 1bldA13 ILE 146 HD13 -0.19 0.01 -0.08 -0.04 0.88 0.57 1bldA13 LEU 147 H -0.08 0.60 -0.13 -0.55 8.37 8.22 1bldA13 LEU 147 HA 0.05 0.03 0.71 -0.75 4.35 4.38 1bldA13 LEU 147 HB2 -0.34 -0.02 0.22 -0.04 1.64 1.46 1bldA13 LEU 147 HB3 -0.77 0.02 0.05 -0.04 1.64 0.89 1bldA13 LEU 147 HG -0.17 0.02 0.11 -0.04 1.64 1.55 1bldA13 LEU 147 HD13 -0.38 -0.01 0.02 -0.04 0.93 0.51 1bldA13 LEU 147 HD23 -0.16 -0.01 -0.13 -0.04 0.89 0.55 1bldA13 PHE 148 H 0.37 0.22 0.30 -0.55 8.34 8.68 1bldA13 PHE 148 HA 0.05 0.10 0.93 -0.75 4.62 4.94 1bldA13 PHE 148 HB2 0.22 0.26 0.18 -0.04 3.15 3.76 1bldA13 PHE 148 HB3 0.21 -0.07 0.01 -0.04 3.06 3.17 1bldA13 PHE 148 HD2 0.09 0.03 -0.30 -0.04 7.28 7.05 1bldA13 PHE 148 HE2 0.04 0.13 0.04 -0.04 7.38 7.54 1bldA13 PHE 148 HZ 0.02 -0.13 -0.08 -0.04 7.32 7.09 1bldA13 LEU 149 H 0.21 0.29 0.08 -0.55 8.37 8.40 1bldA13 LEU 149 HA 0.13 0.18 0.80 -0.75 4.35 4.71 1bldA13 LEU 149 HB2 0.15 -0.01 -0.11 -0.04 1.64 1.63 1bldA13 LEU 149 HB3 0.25 -0.01 0.22 -0.04 1.64 2.05 1bldA13 LEU 149 HG 0.07 -0.00 -0.06 -0.04 1.64 1.61 1bldA13 LEU 149 HD13 -0.15 0.02 0.08 -0.04 0.93 0.84 1bldA13 LEU 149 HD23 0.07 -0.04 0.04 -0.04 0.89 0.92 1bldA13 PRO 150 HA 0.16 0.15 0.46 -0.51 4.44 4.71 1bldA13 PRO 150 HB2 0.10 0.04 -0.04 -0.04 2.28 2.34 1bldA13 PRO 150 HB3 0.15 0.01 -0.08 -0.04 2.02 2.06 1bldA13 PRO 150 HG2 0.18 0.06 -0.02 -0.04 2.03 2.21 1bldA13 PRO 150 HG3 0.34 0.02 -0.04 -0.04 2.03 2.31 1bldA13 PRO 150 HD2 0.16 0.16 -0.02 -0.04 3.68 3.95 1bldA13 PRO 150 HD3 0.31 0.01 -0.31 -0.04 3.65 3.62 1bldA13 MET 151 H 0.13 0.53 0.40 -0.55 8.47 8.98 1bldA13 MET 151 HA 0.03 0.10 0.81 -0.75 4.52 4.70 1bldA13 MET 151 HB2 0.09 -0.08 0.20 -0.04 2.15 2.32 1bldA13 MET 151 HB3 0.03 0.08 0.05 -0.04 2.03 2.15 1bldA13 MET 151 HG2 0.05 -0.03 -0.03 -0.04 2.63 2.58 1bldA13 MET 151 HG3 0.13 0.21 0.16 -0.04 2.56 3.02 1bldA13 MET 151 HE3 -0.03 -0.01 -0.07 -0.04 2.10 1.95 1bldA13 SER 152 H -0.02 0.14 0.17 -0.55 8.46 8.21 1bldA13 SER 152 HA -0.02 0.15 0.53 -0.75 4.49 4.40 1bldA13 SER 152 HB2 -0.09 0.09 0.11 -0.04 3.95 4.02 1bldA13 SER 152 HB3 -0.09 -0.09 0.15 -0.04 3.93 3.86 1bldA13 ALA 153 H -0.00 0.45 0.13 -0.55 8.40 8.43 1bldA13 ALA 153 HA -0.01 0.13 0.49 -0.75 4.34 4.20 1bldA13 ALA 153 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.44 1bldA13 LYS 154 H -0.02 0.45 -0.51 -0.55 8.42 7.78 1bldA13 LYS 154 HA 0.01 0.06 0.34 -0.75 4.32 3.98 1bldA13 LYS 154 HB2 -0.03 -0.07 0.16 -0.04 1.87 1.88 1bldA13 LYS 154 HB3 -0.01 0.01 0.02 -0.04 1.79 1.77 1bldA13 LYS 154 HG2 -0.03 -0.02 -0.11 -0.04 1.46 1.26 1bldA13 LYS 154 HG3 -0.10 0.04 0.01 -0.04 1.46 1.37 1bldA13 LYS 154 HD2 0.05 0.02 -0.02 -0.04 1.69 1.70 1bldA13 LYS 154 HD3 -0.26 -0.02 -0.01 -0.04 1.68 1.35 1bldA13 LYS 154 HE2 -0.09 0.02 0.03 -0.04 2.99 2.91 1bldA13 LYS 154 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1bldA13 SER 155 H -0.01 0.13 -0.04 -0.55 8.46 7.99 1bldA13 SER 155 HA -0.00 0.21 0.50 -0.75 4.49 4.44 1bldA13 SER 155 HB2 -0.01 -0.02 -0.00 -0.04 3.95 3.88 1bldA13 SER 155 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96