============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 10 1.000 108.441 2.672 6.550 -99.200 -91.000 PHE 17 1.000 114.656 9.517 2.913 -99.200 -91.000 HIS 20 0.900 105.834 11.441 7.560 -99.200 -91.000 PHE 23 1.000 91.338 6.761 5.645 -99.200 -91.000 PHE 31 1.000 101.924 4.337 -3.432 -99.200 -91.000 TYR 34 0.840 109.775 -1.951 8.857 -99.200 -91.000 TYR 44 0.840 110.744 -8.016 -6.047 -99.200 -91.000 TYR 51 0.840 99.037 -1.720 -6.726 -99.200 -91.000 PHE 55 1.000 114.087 -0.342 -7.517 -99.200 -91.000 HIS 59 0.900 117.175 -2.087 -0.740 -99.200 -91.000 TYR 62 0.840 116.515 -0.089 12.443 -99.200 -91.000 HIS 64 0.900 111.027 -7.613 11.277 -99.200 -91.000 PHE 68 1.000 111.918 2.954 -1.970 -99.200 -91.000 PHE 69 1.000 104.918 -0.688 -3.296 -99.200 -91.000 HIS 73 0.900 97.496 2.350 -10.692 -99.200 -91.000 HIS 75 0.900 99.188 3.839 -8.142 -99.200 -91.000 TYR 83 0.840 98.597 -6.281 -2.417 -99.200 -91.000 PHE 90 1.000 100.681 -12.506 5.600 -99.200 -91.000 PHE 92 1.000 106.723 -6.153 11.101 -99.200 -91.000 TYR 102 0.840 118.816 7.908 -6.650 -99.200 -91.000 TYR 105 0.840 117.390 1.767 -4.310 -99.200 -91.000 PHE 113 1.000 117.280 1.301 6.975 -99.200 -91.000 HIS 127 0.900 115.786 8.852 -14.121 -99.200 -91.000 PHE 129 1.000 111.267 6.063 -10.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2tbdA10 GLY 1 HA2 0.01 -0.01 0.13 -0.51 4.01 3.64 2tbdA10 GLY 1 HA3 0.01 -0.01 0.17 -0.51 4.01 3.66 2tbdA10 SER 2 H 0.01 0.17 0.09 -0.55 8.46 8.19 2tbdA10 SER 2 HA 0.01 0.09 0.50 -0.75 4.49 4.34 2tbdA10 SER 2 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 2tbdA10 SER 2 HB3 0.01 0.01 0.13 -0.04 3.93 4.04 2tbdA10 LYS 3 H 0.02 0.01 -0.10 -0.55 8.42 7.80 2tbdA10 LYS 3 HA 0.03 0.09 0.60 -0.75 4.32 4.29 2tbdA10 LYS 3 HB2 0.05 0.01 0.03 -0.04 1.87 1.92 2tbdA10 LYS 3 HB3 0.03 -0.02 0.04 -0.04 1.79 1.80 2tbdA10 LYS 3 HG2 0.03 -0.02 0.00 -0.04 1.46 1.43 2tbdA10 LYS 3 HG3 0.03 -0.02 -0.12 -0.04 1.46 1.31 2tbdA10 LYS 3 HD2 0.05 -0.03 -0.12 -0.04 1.69 1.55 2tbdA10 LYS 3 HD3 0.07 0.03 -0.11 -0.04 1.68 1.63 2tbdA10 LYS 3 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 2tbdA10 LYS 3 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 2tbdA10 VAL 4 H 0.04 0.07 0.09 -0.55 8.24 7.89 2tbdA10 VAL 4 HA 0.03 0.02 0.29 -0.75 4.13 3.71 2tbdA10 VAL 4 HB 0.03 0.00 0.12 -0.04 2.12 2.23 2tbdA10 VAL 4 HG13 0.09 -0.02 -0.04 -0.04 0.97 0.96 2tbdA10 VAL 4 HG23 0.04 0.02 -0.13 -0.04 0.95 0.84 2tbdA10 GLU 5 H 0.02 0.07 0.13 -0.55 8.60 8.27 2tbdA10 GLU 5 HA 0.01 -0.01 0.38 -0.75 4.29 3.92 2tbdA10 GLU 5 HB2 0.01 -0.06 0.18 -0.04 2.09 2.19 2tbdA10 GLU 5 HB3 0.00 0.04 0.08 -0.04 1.99 2.08 2tbdA10 GLU 5 HG2 -0.00 0.01 0.03 -0.04 2.34 2.34 2tbdA10 GLU 5 HG3 0.01 0.05 0.08 -0.04 2.34 2.43 2tbdA10 ASP 6 H 0.01 0.04 0.21 -0.55 8.40 8.11 2tbdA10 ASP 6 HA -0.01 -0.00 0.30 -0.75 4.63 4.16 2tbdA10 ASP 6 HB2 -0.15 -0.02 -0.06 -0.04 2.71 2.45 2tbdA10 ASP 6 HB3 -0.34 -0.03 0.09 -0.04 2.70 2.39 2tbdA10 PRO 7 HA -0.05 0.09 0.51 -0.51 4.44 4.48 2tbdA10 PRO 7 HB2 -0.10 0.08 -0.03 -0.04 2.28 2.19 2tbdA10 PRO 7 HB3 0.17 0.00 0.06 -0.04 2.02 2.21 2tbdA10 PRO 7 HG2 -2.11 0.02 0.00 -0.04 2.03 -0.10 2tbdA10 PRO 7 HG3 -0.15 -0.04 -0.02 -0.04 2.03 1.77 2tbdA10 PRO 7 HD2 -1.76 0.05 0.17 -0.04 3.68 2.10 2tbdA10 PRO 7 HD3 -0.17 0.14 0.14 -0.04 3.65 3.72 2tbdA10 LYS 8 H -0.03 0.16 0.15 -0.55 8.42 8.16 2tbdA10 LYS 8 HA -0.09 0.16 0.62 -0.75 4.32 4.25 2tbdA10 LYS 8 HB2 -0.01 0.02 0.08 -0.04 1.87 1.92 2tbdA10 LYS 8 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.74 2tbdA10 LYS 8 HG2 -0.02 0.02 0.11 -0.04 1.46 1.54 2tbdA10 LYS 8 HG3 -0.03 0.02 -0.02 -0.04 1.46 1.39 2tbdA10 LYS 8 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2tbdA10 LYS 8 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 2tbdA10 LYS 8 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2tbdA10 LYS 8 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2tbdA10 ASP 9 H 0.07 0.10 -0.19 -0.55 8.40 7.82 2tbdA10 ASP 9 HA 0.26 0.08 0.23 -0.75 4.63 4.45 2tbdA10 ASP 9 HB2 0.13 0.01 -0.58 -0.04 2.71 2.23 2tbdA10 ASP 9 HB3 0.23 0.06 0.01 -0.04 2.70 2.96 2tbdA10 PHE 10 H 0.65 0.11 0.06 -0.55 8.34 8.60 2tbdA10 PHE 10 HA 0.10 0.11 0.50 -0.75 4.62 4.57 2tbdA10 PHE 10 HB2 0.16 -0.04 -0.02 -0.04 3.15 3.21 2tbdA10 PHE 10 HB3 0.13 0.06 -0.04 -0.04 3.06 3.17 2tbdA10 PHE 10 HD2 0.17 -0.08 -0.08 -0.04 7.28 7.25 2tbdA10 PHE 10 HE2 0.19 0.12 -0.14 -0.04 7.38 7.50 2tbdA10 PHE 10 HZ 0.22 0.08 -0.20 -0.04 7.32 7.38 2tbdA10 PRO 11 HA 0.21 0.14 0.48 -0.51 4.44 4.76 2tbdA10 PRO 11 HB2 0.29 -0.10 0.02 -0.04 2.28 2.44 2tbdA10 PRO 11 HB3 0.47 0.10 0.08 -0.04 2.02 2.62 2tbdA10 PRO 11 HG2 0.31 0.03 -0.01 -0.04 2.03 2.32 2tbdA10 PRO 11 HG3 -0.00 0.08 0.02 -0.04 2.03 2.09 2tbdA10 PRO 11 HD2 0.24 0.11 0.12 -0.04 3.68 4.12 2tbdA10 PRO 11 HD3 -0.22 0.19 0.17 -0.04 3.65 3.75 2tbdA10 SER 12 H 0.13 0.22 0.16 -0.55 8.46 8.42 2tbdA10 SER 12 HA 0.10 0.09 0.40 -0.75 4.49 4.33 2tbdA10 SER 12 HB2 0.04 0.05 -0.04 -0.04 3.95 3.96 2tbdA10 SER 12 HB3 0.04 0.05 0.09 -0.04 3.93 4.07 2tbdA10 GLU 13 H 0.11 0.06 -0.33 -0.55 8.60 7.89 2tbdA10 GLU 13 HA -0.01 0.07 0.32 -0.75 4.29 3.92 2tbdA10 GLU 13 HB2 0.09 -0.08 0.04 -0.04 2.09 2.09 2tbdA10 GLU 13 HB3 -0.04 0.12 -0.07 -0.04 1.99 1.96 2tbdA10 GLU 13 HG2 -0.05 0.05 0.08 -0.04 2.34 2.38 2tbdA10 GLU 13 HG3 -0.00 -0.05 0.03 -0.04 2.34 2.28 2tbdA10 LEU 14 H 0.15 0.26 -0.77 -0.55 8.37 7.46 2tbdA10 LEU 14 HA 0.05 0.18 0.84 -0.75 4.35 4.67 2tbdA10 LEU 14 HB2 0.38 0.03 -0.07 -0.04 1.64 1.94 2tbdA10 LEU 14 HB3 0.60 -0.02 -0.03 -0.04 1.64 2.15 2tbdA10 LEU 14 HG 0.27 0.12 -0.17 -0.04 1.64 1.82 2tbdA10 LEU 14 HD13 0.13 -0.05 -0.25 -0.04 0.93 0.72 2tbdA10 LEU 14 HD23 0.42 0.02 -0.12 -0.04 0.89 1.17 2tbdA10 LEU 15 H 0.14 0.15 -0.05 -0.55 8.37 8.05 2tbdA10 LEU 15 HA 0.24 0.02 0.21 -0.75 4.35 4.06 2tbdA10 LEU 15 HB2 0.08 0.05 0.10 -0.04 1.64 1.83 2tbdA10 LEU 15 HB3 0.12 -0.00 0.02 -0.04 1.64 1.74 2tbdA10 LEU 15 HG 0.18 0.20 -0.31 -0.04 1.64 1.67 2tbdA10 LEU 15 HD13 0.07 0.00 -0.09 -0.04 0.93 0.87 2tbdA10 LEU 15 HD23 0.23 0.00 -0.14 -0.04 0.89 0.94 2tbdA10 SER 16 H -0.08 0.08 -0.86 -0.55 8.46 7.05 2tbdA10 SER 16 HA -0.03 0.01 0.30 -0.75 4.49 4.02 2tbdA10 SER 16 HB2 -0.23 0.05 0.01 -0.04 3.95 3.74 2tbdA10 SER 16 HB3 -0.72 -0.07 0.05 -0.04 3.93 3.15 2tbdA10 PHE 17 H -0.78 0.15 -0.09 -0.55 8.34 7.08 2tbdA10 PHE 17 HA 0.00 0.08 0.61 -0.75 4.62 4.56 2tbdA10 PHE 17 HB2 0.04 -0.15 0.26 -0.04 3.15 3.25 2tbdA10 PHE 17 HB3 0.03 0.00 0.10 -0.04 3.06 3.16 2tbdA10 PHE 17 HD2 0.05 0.07 -0.07 -0.04 7.28 7.29 2tbdA10 PHE 17 HE2 0.05 0.02 -0.04 -0.04 7.38 7.37 2tbdA10 PHE 17 HZ 0.00 0.08 0.01 -0.04 7.32 7.37 2tbdA10 LEU 18 H 0.05 0.64 -0.06 -0.55 8.37 8.46 2tbdA10 LEU 18 HA -0.07 0.04 0.87 -0.75 4.35 4.44 2tbdA10 LEU 18 HB2 0.11 0.20 -0.09 -0.04 1.64 1.82 2tbdA10 LEU 18 HB3 -0.25 -0.06 -0.14 -0.04 1.64 1.15 2tbdA10 LEU 18 HG 0.22 0.17 -0.33 -0.04 1.64 1.67 2tbdA10 LEU 18 HD13 -0.01 -0.03 -0.31 -0.04 0.93 0.54 2tbdA10 LEU 18 HD23 -0.26 -0.01 0.06 -0.04 0.89 0.64 2tbdA10 SER 19 H -0.22 0.25 -0.04 -0.55 8.46 7.90 2tbdA10 SER 19 HA -0.26 0.11 0.54 -0.75 4.49 4.13 2tbdA10 SER 19 HB2 -0.16 -0.00 -0.12 -0.04 3.95 3.63 2tbdA10 SER 19 HB3 -0.21 -0.09 -0.24 -0.04 3.93 3.35 2tbdA10 HIS 20 H -0.45 0.29 0.20 -0.55 8.41 7.90 2tbdA10 HIS 20 HA -0.02 0.08 0.60 -0.75 4.63 4.53 2tbdA10 HIS 20 HB2 0.01 -0.03 0.23 -0.04 3.26 3.44 2tbdA10 HIS 20 HB3 0.01 0.01 0.07 -0.04 3.20 3.24 2tbdA10 HIS 20 HD2 0.01 -0.09 0.16 -0.04 6.97 7.01 2tbdA10 HIS 20 HE1 0.02 -0.03 0.06 -0.04 7.75 7.76 2tbdA10 ALA 21 H 0.02 0.32 0.17 -0.55 8.40 8.37 2tbdA10 ALA 21 HA 0.06 0.01 0.46 -0.75 4.34 4.12 2tbdA10 ALA 21 HB3 0.02 -0.00 -0.19 -0.04 1.41 1.20 2tbdA10 VAL 22 H 0.07 0.06 0.19 -0.55 8.24 8.00 2tbdA10 VAL 22 HA -0.08 0.22 0.88 -0.75 4.13 4.41 2tbdA10 VAL 22 HB -0.05 0.03 -0.00 -0.04 2.12 2.06 2tbdA10 VAL 22 HG13 -0.17 0.03 0.01 -0.04 0.97 0.80 2tbdA10 VAL 22 HG23 0.04 0.01 -0.16 -0.04 0.95 0.80 2tbdA10 PHE 23 H 0.15 -0.09 0.17 -0.55 8.34 8.02 2tbdA10 PHE 23 HA 0.03 0.27 0.89 -0.75 4.62 5.06 2tbdA10 PHE 23 HB2 0.03 -0.07 0.06 -0.04 3.15 3.13 2tbdA10 PHE 23 HB3 0.02 0.05 0.13 -0.04 3.06 3.21 2tbdA10 PHE 23 HD2 0.03 -0.02 -0.01 -0.04 7.28 7.24 2tbdA10 PHE 23 HE2 0.03 0.01 -0.03 -0.04 7.38 7.35 2tbdA10 PHE 23 HZ 0.02 0.02 -0.03 -0.04 7.32 7.30 2tbdA10 SER 24 H 0.08 -0.14 -0.13 -0.55 8.46 7.71 2tbdA10 SER 24 HA 0.07 0.04 0.35 -0.75 4.49 4.20 2tbdA10 SER 24 HB2 0.02 -0.09 0.09 -0.04 3.95 3.93 2tbdA10 SER 24 HB3 0.04 0.00 0.09 -0.04 3.93 4.03 2tbdA10 ASN 25 H 0.04 0.04 0.19 -0.55 8.53 8.25 2tbdA10 ASN 25 HA 0.05 0.23 0.68 -0.75 4.76 4.96 2tbdA10 ASN 25 HB2 0.04 -0.02 0.13 -0.04 2.88 2.98 2tbdA10 ASN 25 HB3 0.02 -0.03 0.01 -0.04 2.79 2.75 2tbdA10 ASN 25 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.97 2tbdA10 ASN 25 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 2tbdA10 ARG 26 H 0.01 -0.11 -0.02 -0.55 8.46 7.79 2tbdA10 ARG 26 HA -0.01 0.10 0.41 -0.75 4.34 4.10 2tbdA10 ARG 26 HB2 -0.01 -0.08 0.05 -0.04 1.90 1.81 2tbdA10 ARG 26 HB3 -0.04 0.03 -0.11 -0.04 1.80 1.64 2tbdA10 ARG 26 HG2 -0.02 0.01 0.01 -0.04 1.67 1.64 2tbdA10 ARG 26 HG3 -0.02 0.05 0.05 -0.04 1.67 1.71 2tbdA10 ARG 26 HD2 -0.00 0.06 -0.02 -0.04 3.22 3.22 2tbdA10 ARG 26 HD3 0.00 -0.09 -0.13 -0.04 3.22 2.96 2tbdA10 THR 27 H -0.03 0.16 0.13 -0.55 8.28 7.99 2tbdA10 THR 27 HA -0.02 0.09 0.87 -0.75 4.39 4.57 2tbdA10 THR 27 HB -0.07 -0.07 -0.21 -0.04 4.32 3.92 2tbdA10 THR 27 HG23 0.01 0.12 -0.14 -0.04 1.22 1.16 2tbdA10 LEU 28 H -0.06 -0.00 0.14 -0.55 8.37 7.90 2tbdA10 LEU 28 HA -0.21 0.22 0.83 -0.75 4.35 4.44 2tbdA10 LEU 28 HB2 -0.35 -0.11 0.11 -0.04 1.64 1.25 2tbdA10 LEU 28 HB3 -0.83 0.12 0.06 -0.04 1.64 0.95 2tbdA10 LEU 28 HG -0.25 0.04 0.08 -0.04 1.64 1.48 2tbdA10 LEU 28 HD13 -0.13 -0.02 -0.26 -0.04 0.93 0.48 2tbdA10 LEU 28 HD23 -0.33 0.03 -0.08 -0.04 0.89 0.47 2tbdA10 ALA 29 H -0.30 0.11 0.27 -0.55 8.40 7.93 2tbdA10 ALA 29 HA -0.23 0.18 1.01 -0.75 4.34 4.55 2tbdA10 ALA 29 HB3 -0.09 0.01 0.14 -0.04 1.41 1.42 2tbdA10 CYS 30 H -0.45 -0.04 0.23 -0.55 8.50 7.70 2tbdA10 CYS 30 HA -0.21 0.16 1.04 -0.75 4.58 4.81 2tbdA10 CYS 30 HB2 -0.10 -0.04 0.04 -0.04 2.97 2.83 2tbdA10 CYS 30 HB3 -0.23 0.09 0.15 -0.04 2.97 2.94 2tbdA10 PHE 31 H -0.50 0.56 0.31 -0.55 8.34 8.16 2tbdA10 PHE 31 HA -0.26 -0.07 0.93 -0.75 4.62 4.46 2tbdA10 PHE 31 HB2 -0.94 0.07 -0.02 -0.04 3.15 2.21 2tbdA10 PHE 31 HB3 -0.07 0.18 0.02 -0.04 3.06 3.15 2tbdA10 PHE 31 HD2 -0.32 0.06 -0.29 -0.04 7.28 6.69 2tbdA10 PHE 31 HE2 -0.02 0.02 -0.49 -0.04 7.38 6.85 2tbdA10 PHE 31 HZ -0.03 -0.03 -0.16 -0.04 7.32 7.05 2tbdA10 ALA 32 H -0.00 0.40 -0.00 -0.55 8.40 8.26 2tbdA10 ALA 32 HA 0.04 0.09 0.93 -0.75 4.34 4.65 2tbdA10 ALA 32 HB3 0.29 0.01 -0.09 -0.04 1.41 1.59 2tbdA10 ILE 33 H 0.39 0.52 0.17 -0.55 8.25 8.78 2tbdA10 ILE 33 HA 0.31 0.01 0.82 -0.75 4.18 4.56 2tbdA10 ILE 33 HB -0.01 0.33 0.20 -0.04 1.89 2.37 2tbdA10 ILE 33 HG12 -0.05 -0.06 -0.03 -0.04 1.49 1.30 2tbdA10 ILE 33 HG13 0.24 -0.02 -0.16 -0.04 1.21 1.23 2tbdA10 ILE 33 HG23 -0.04 -0.06 -0.26 -0.04 0.93 0.53 2tbdA10 ILE 33 HD13 -0.84 0.01 -0.06 -0.04 0.88 -0.04 2tbdA10 TYR 34 H 0.34 0.47 0.02 -0.55 8.29 8.58 2tbdA10 TYR 34 HA -0.09 0.12 1.02 -0.75 4.56 4.85 2tbdA10 TYR 34 HB2 -1.28 -0.01 -0.10 -0.04 3.06 1.63 2tbdA10 TYR 34 HB3 -0.53 0.19 0.17 -0.04 2.98 2.77 2tbdA10 TYR 34 HD2 -0.39 0.08 -0.21 -0.04 7.15 6.59 2tbdA10 TYR 34 HE2 -0.03 0.01 -0.15 -0.04 6.85 6.64 2tbdA10 THR 35 H 0.14 0.44 0.25 -0.55 8.28 8.55 2tbdA10 THR 35 HA -0.36 0.18 0.81 -0.75 4.39 4.28 2tbdA10 THR 35 HB -0.30 0.06 0.24 -0.04 4.32 4.28 2tbdA10 THR 35 HG23 -0.10 -0.07 -0.28 -0.04 1.22 0.73 2tbdA10 THR 36 H -0.92 0.30 0.23 -0.55 8.28 7.35 2tbdA10 THR 36 HA -0.11 0.07 0.59 -0.75 4.39 4.19 2tbdA10 THR 36 HB -0.12 0.04 0.21 -0.04 4.32 4.41 2tbdA10 THR 36 HG23 -1.60 0.01 0.16 -0.04 1.22 -0.25 2tbdA10 LYS 37 H 0.10 0.22 0.23 -0.55 8.42 8.41 2tbdA10 LYS 37 HA 0.01 0.08 0.32 -0.75 4.32 3.98 2tbdA10 LYS 37 HB2 -0.00 0.07 -0.02 -0.04 1.87 1.88 2tbdA10 LYS 37 HB3 0.03 0.07 0.07 -0.04 1.79 1.92 2tbdA10 LYS 37 HG2 0.03 -0.19 0.15 -0.04 1.46 1.41 2tbdA10 LYS 37 HG3 -0.00 0.08 -0.06 -0.04 1.46 1.43 2tbdA10 LYS 37 HD2 0.00 0.05 -0.02 -0.04 1.69 1.69 2tbdA10 LYS 37 HD3 0.03 0.05 0.02 -0.04 1.68 1.74 2tbdA10 LYS 37 HE2 0.03 0.06 0.03 -0.04 2.99 3.06 2tbdA10 LYS 37 HE3 0.03 -0.08 0.04 -0.04 2.99 2.94 2tbdA10 GLU 38 H -0.03 0.08 -0.21 -0.55 8.60 7.89 2tbdA10 GLU 38 HA -0.06 0.07 0.33 -0.75 4.29 3.88 2tbdA10 GLU 38 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.06 2tbdA10 GLU 38 HB3 -0.04 0.03 -0.09 -0.04 1.99 1.85 2tbdA10 GLU 38 HG2 -0.09 0.01 0.07 -0.04 2.34 2.29 2tbdA10 GLU 38 HG3 -0.05 0.01 0.01 -0.04 2.34 2.28 2tbdA10 LYS 39 H -0.09 0.10 -0.42 -0.55 8.42 7.46 2tbdA10 LYS 39 HA -0.00 0.09 0.42 -0.75 4.32 4.07 2tbdA10 LYS 39 HB2 -0.13 -0.07 0.16 -0.04 1.87 1.78 2tbdA10 LYS 39 HB3 -0.14 -0.11 0.13 -0.04 1.79 1.63 2tbdA10 LYS 39 HG2 -0.08 -0.06 -0.07 -0.04 1.46 1.21 2tbdA10 LYS 39 HG3 0.15 0.00 0.05 -0.04 1.46 1.62 2tbdA10 LYS 39 HD2 -0.22 0.01 0.13 -0.04 1.69 1.56 2tbdA10 LYS 39 HD3 -0.09 0.40 0.08 -0.04 1.68 2.02 2tbdA10 LYS 39 HE2 -0.33 -0.00 0.01 -0.04 2.99 2.62 2tbdA10 LYS 39 HE3 0.42 -0.11 0.00 -0.04 2.99 3.26 2tbdA10 ALA 40 H -0.07 0.35 -0.08 -0.55 8.40 8.06 2tbdA10 ALA 40 HA -0.06 0.00 0.25 -0.75 4.34 3.78 2tbdA10 ALA 40 HB3 0.02 0.01 -0.05 -0.04 1.41 1.34 2tbdA10 ALA 41 H -0.03 0.51 -0.37 -0.55 8.40 7.96 2tbdA10 ALA 41 HA -0.01 -0.02 0.30 -0.75 4.34 3.85 2tbdA10 ALA 41 HB3 -0.05 0.05 0.04 -0.04 1.41 1.41 2tbdA10 LEU 42 H -0.06 0.45 -0.10 -0.55 8.37 8.11 2tbdA10 LEU 42 HA -0.03 -0.01 0.45 -0.75 4.35 4.02 2tbdA10 LEU 42 HB2 -0.08 -0.05 0.09 -0.04 1.64 1.55 2tbdA10 LEU 42 HB3 -0.13 0.05 0.15 -0.04 1.64 1.66 2tbdA10 LEU 42 HG -0.07 0.22 0.05 -0.04 1.64 1.80 2tbdA10 LEU 42 HD13 -0.01 -0.04 -0.28 -0.04 0.93 0.56 2tbdA10 LEU 42 HD23 -0.27 -0.03 0.04 -0.04 0.89 0.59 2tbdA10 LEU 43 H -0.04 0.51 -0.36 -0.55 8.37 7.93 2tbdA10 LEU 43 HA -0.06 -0.03 0.41 -0.75 4.35 3.90 2tbdA10 LEU 43 HB2 -0.11 0.05 0.09 -0.04 1.64 1.63 2tbdA10 LEU 43 HB3 -0.26 -0.05 -0.02 -0.04 1.64 1.27 2tbdA10 LEU 43 HG -0.26 -0.06 -0.10 -0.04 1.64 1.17 2tbdA10 LEU 43 HD13 -0.50 -0.02 -0.03 -0.04 0.93 0.34 2tbdA10 LEU 43 HD23 -0.10 -0.02 -0.18 -0.04 0.89 0.55 2tbdA10 TYR 44 H 0.09 0.55 -0.53 -0.55 8.29 7.84 2tbdA10 TYR 44 HA -0.06 0.05 0.46 -0.75 4.56 4.26 2tbdA10 TYR 44 HB2 -0.05 0.10 0.08 -0.04 3.06 3.15 2tbdA10 TYR 44 HB3 -0.04 -0.03 0.12 -0.04 2.98 2.98 2tbdA10 TYR 44 HD2 -0.04 -0.01 -0.24 -0.04 7.15 6.82 2tbdA10 TYR 44 HE2 -0.06 -0.02 -0.30 -0.04 6.85 6.44 2tbdA10 LYS 45 H 0.14 0.32 0.05 -0.55 8.42 8.37 2tbdA10 LYS 45 HA 0.09 0.08 0.40 -0.75 4.32 4.14 2tbdA10 LYS 45 HB2 0.04 0.03 0.13 -0.04 1.87 2.03 2tbdA10 LYS 45 HB3 0.03 0.01 -0.00 -0.04 1.79 1.78 2tbdA10 LYS 45 HG2 0.08 0.02 0.02 -0.04 1.46 1.54 2tbdA10 LYS 45 HG3 0.04 -0.00 0.02 -0.04 1.46 1.48 2tbdA10 LYS 45 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2tbdA10 LYS 45 HD3 0.02 0.01 0.03 -0.04 1.68 1.69 2tbdA10 LYS 45 HE2 0.02 0.01 -0.00 -0.04 2.99 2.99 2tbdA10 LYS 45 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2tbdA10 LYS 46 H 0.04 0.21 -0.66 -0.55 8.42 7.45 2tbdA10 LYS 46 HA 0.02 0.13 0.67 -0.75 4.32 4.39 2tbdA10 LYS 46 HB2 0.12 -0.00 0.13 -0.04 1.87 2.08 2tbdA10 LYS 46 HB3 0.19 -0.06 -0.04 -0.04 1.79 1.84 2tbdA10 LYS 46 HG2 0.03 -0.10 -0.12 -0.04 1.46 1.23 2tbdA10 LYS 46 HG3 0.04 0.11 -0.01 -0.04 1.46 1.56 2tbdA10 LYS 46 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 2tbdA10 LYS 46 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 2tbdA10 LYS 46 HE2 0.06 -0.01 -0.08 -0.04 2.99 2.92 2tbdA10 LYS 46 HE3 0.24 -0.01 -0.09 -0.04 2.99 3.08 2tbdA10 ILE 47 H 0.03 0.44 -0.05 -0.55 8.25 8.12 2tbdA10 ILE 47 HA 0.27 -0.03 0.36 -0.75 4.18 4.03 2tbdA10 ILE 47 HB -0.16 0.30 0.17 -0.04 1.89 2.17 2tbdA10 ILE 47 HG12 0.04 -0.10 0.08 -0.04 1.49 1.47 2tbdA10 ILE 47 HG13 -0.47 0.03 0.06 -0.04 1.21 0.79 2tbdA10 ILE 47 HG23 0.09 -0.04 -0.13 -0.04 0.93 0.81 2tbdA10 ILE 47 HD13 -0.26 -0.02 -0.04 -0.04 0.88 0.51 2tbdA10 MET 48 H -0.03 0.36 -0.63 -0.55 8.47 7.63 2tbdA10 MET 48 HA -0.03 -0.05 0.30 -0.75 4.52 3.99 2tbdA10 MET 48 HB2 -0.01 0.17 0.04 -0.04 2.15 2.31 2tbdA10 MET 48 HB3 0.00 -0.01 -0.07 -0.04 2.03 1.91 2tbdA10 MET 48 HG2 -0.04 0.00 0.02 -0.04 2.63 2.57 2tbdA10 MET 48 HG3 -0.18 0.01 -0.02 -0.04 2.56 2.33 2tbdA10 MET 48 HE3 0.14 -0.01 -0.06 -0.04 2.10 2.13 2tbdA10 GLU 49 H 0.01 0.35 -0.79 -0.55 8.60 7.63 2tbdA10 GLU 49 HA -0.04 0.23 0.96 -0.75 4.29 4.68 2tbdA10 GLU 49 HB2 -0.04 0.13 0.11 -0.04 2.09 2.24 2tbdA10 GLU 49 HB3 -0.08 -0.01 -0.04 -0.04 1.99 1.81 2tbdA10 GLU 49 HG2 -0.04 -0.00 0.02 -0.04 2.34 2.28 2tbdA10 GLU 49 HG3 -0.02 0.02 -0.20 -0.04 2.34 2.10 2tbdA10 LYS 50 H -0.08 0.33 0.13 -0.55 8.42 8.25 2tbdA10 LYS 50 HA -0.35 0.05 0.34 -0.75 4.32 3.60 2tbdA10 LYS 50 HB2 -0.78 -0.00 -0.01 -0.04 1.87 1.03 2tbdA10 LYS 50 HB3 -0.35 -0.00 0.08 -0.04 1.79 1.48 2tbdA10 LYS 50 HG2 0.14 -0.08 0.16 -0.04 1.46 1.63 2tbdA10 LYS 50 HG3 0.50 -0.04 -0.08 -0.04 1.46 1.80 2tbdA10 LYS 50 HD2 -0.09 0.14 0.01 -0.04 1.69 1.71 2tbdA10 LYS 50 HD3 0.16 -0.18 -0.68 -0.04 1.68 0.94 2tbdA10 LYS 50 HE2 -1.10 -0.03 -0.11 -0.04 2.99 1.71 2tbdA10 LYS 50 HE3 -0.76 -0.01 -0.06 -0.04 2.99 2.11 2tbdA10 TYR 51 H 0.04 0.10 -0.64 -0.55 8.29 7.25 2tbdA10 TYR 51 HA -0.07 0.19 0.63 -0.75 4.56 4.56 2tbdA10 TYR 51 HB2 0.05 0.03 -0.09 -0.04 3.06 3.01 2tbdA10 TYR 51 HB3 -0.04 -0.08 0.02 -0.04 2.98 2.85 2tbdA10 TYR 51 HD2 -0.17 -0.02 -0.15 -0.04 7.15 6.78 2tbdA10 TYR 51 HE2 0.01 -0.05 -0.13 -0.04 6.85 6.64 2tbdA10 SER 52 H 0.02 0.00 -0.43 -0.55 8.46 7.51 2tbdA10 SER 52 HA 0.02 0.29 0.27 -0.75 4.49 4.32 2tbdA10 SER 52 HB2 -0.00 0.01 0.01 -0.04 3.95 3.92 2tbdA10 SER 52 HB3 0.03 0.06 -0.35 -0.04 3.93 3.62 2tbdA10 VAL 53 H 0.07 0.10 -0.35 -0.55 8.24 7.51 2tbdA10 VAL 53 HA 0.05 0.26 0.25 -0.75 4.13 3.94 2tbdA10 VAL 53 HB -0.06 -0.15 -0.24 -0.04 2.12 1.63 2tbdA10 VAL 53 HG13 0.20 0.01 -0.07 -0.04 0.97 1.06 2tbdA10 VAL 53 HG23 -0.11 -0.01 -0.20 -0.04 0.95 0.58 2tbdA10 THR 54 H -0.01 0.06 -0.00 -0.55 8.28 7.78 2tbdA10 THR 54 HA 0.04 0.17 0.42 -0.75 4.39 4.27 2tbdA10 THR 54 HB -0.15 -0.16 0.04 -0.04 4.32 4.01 2tbdA10 THR 54 HG23 0.08 -0.01 -0.00 -0.04 1.22 1.25 2tbdA10 PHE 55 H -0.03 0.01 -0.39 -0.55 8.34 7.38 2tbdA10 PHE 55 HA -0.02 0.10 0.43 -0.75 4.62 4.38 2tbdA10 PHE 55 HB2 -0.09 0.20 -0.09 -0.04 3.15 3.13 2tbdA10 PHE 55 HB3 -0.30 -0.12 -0.19 -0.04 3.06 2.41 2tbdA10 PHE 55 HD2 -0.03 -0.04 -0.10 -0.04 7.28 7.06 2tbdA10 PHE 55 HE2 0.15 0.05 -0.08 -0.04 7.38 7.46 2tbdA10 PHE 55 HZ 0.24 0.12 -0.08 -0.04 7.32 7.56 2tbdA10 ILE 56 H -0.69 0.10 0.11 -0.55 8.25 7.22 2tbdA10 ILE 56 HA -0.39 0.38 0.88 -0.75 4.18 4.29 2tbdA10 ILE 56 HB -0.29 -0.01 -0.11 -0.04 1.89 1.44 2tbdA10 ILE 56 HG12 -0.24 -0.10 -0.38 -0.04 1.49 0.73 2tbdA10 ILE 56 HG13 -0.11 0.31 -0.06 -0.04 1.21 1.32 2tbdA10 ILE 56 HG23 -1.03 -0.01 -0.01 -0.04 0.93 -0.17 2tbdA10 ILE 56 HD13 -0.60 -0.02 -0.13 -0.04 0.88 0.08 2tbdA10 SER 57 H -0.02 0.43 0.25 -0.55 8.46 8.58 2tbdA10 SER 57 HA 0.11 0.18 1.11 -0.75 4.49 5.14 2tbdA10 SER 57 HB2 0.45 -0.16 -0.03 -0.04 3.95 4.17 2tbdA10 SER 57 HB3 0.92 -0.03 0.12 -0.04 3.93 4.90 2tbdA10 ARG 58 H 0.02 0.30 0.09 -0.55 8.46 8.32 2tbdA10 ARG 58 HA 0.15 0.14 0.73 -0.75 4.34 4.61 2tbdA10 ARG 58 HB2 -0.07 -0.05 0.15 -0.04 1.90 1.89 2tbdA10 ARG 58 HB3 -0.00 0.02 -0.03 -0.04 1.80 1.74 2tbdA10 ARG 58 HG2 0.15 0.01 -0.21 -0.04 1.67 1.58 2tbdA10 ARG 58 HG3 0.14 0.01 -0.18 -0.04 1.67 1.61 2tbdA10 ARG 58 HD2 0.01 -0.05 -0.20 -0.04 3.22 2.94 2tbdA10 ARG 58 HD3 0.06 0.08 -0.37 -0.04 3.22 2.95 2tbdA10 HIS 59 H 0.23 0.42 0.23 -0.55 8.41 8.75 2tbdA10 HIS 59 HA -0.01 0.02 0.97 -0.75 4.63 4.85 2tbdA10 HIS 59 HB2 -0.09 -0.13 0.16 -0.04 3.26 3.17 2tbdA10 HIS 59 HB3 -0.06 0.49 0.31 -0.04 3.20 3.90 2tbdA10 HIS 59 HD2 0.13 0.26 -0.14 -0.04 6.97 7.17 2tbdA10 HIS 59 HE1 -0.21 -0.01 -0.14 -0.04 7.75 7.35 2tbdA10 ASN 60 H 0.06 0.58 0.22 -0.55 8.53 8.84 2tbdA10 ASN 60 HA -0.06 0.24 1.09 -0.75 4.76 5.28 2tbdA10 ASN 60 HB2 0.01 -0.03 0.02 -0.04 2.88 2.85 2tbdA10 ASN 60 HB3 0.00 0.04 -0.02 -0.04 2.79 2.77 2tbdA10 ASN 60 HD21 -0.00 0.02 -0.16 -0.04 7.03 6.85 2tbdA10 ASN 60 HD22 -0.01 -0.03 -0.15 -0.04 7.74 7.51 2tbdA10 SER 61 H -0.15 0.16 0.05 -0.55 8.46 7.98 2tbdA10 SER 61 HA -0.01 0.35 0.85 -0.75 4.49 4.93 2tbdA10 SER 61 HB2 -2.54 0.14 -0.07 -0.04 3.95 1.44 2tbdA10 SER 61 HB3 -0.86 -0.10 -0.07 -0.04 3.93 2.87 2tbdA10 TYR 62 H -0.27 -0.01 0.11 -0.55 8.29 7.57 2tbdA10 TYR 62 HA 0.04 0.29 0.90 -0.75 4.56 5.03 2tbdA10 TYR 62 HB2 0.04 -0.14 0.16 -0.04 3.06 3.08 2tbdA10 TYR 62 HB3 0.03 0.07 0.03 -0.04 2.98 3.07 2tbdA10 TYR 62 HD2 0.09 0.14 -0.19 -0.04 7.15 7.15 2tbdA10 TYR 62 HE2 0.14 0.01 -0.05 -0.04 6.85 6.91 2tbdA10 ASN 63 H 0.09 0.02 0.12 -0.55 8.53 8.22 2tbdA10 ASN 63 HA -0.09 0.25 0.74 -0.75 4.76 4.90 2tbdA10 ASN 63 HB2 -0.28 -0.01 0.02 -0.04 2.88 2.56 2tbdA10 ASN 63 HB3 -0.25 0.00 0.19 -0.04 2.79 2.69 2tbdA10 ASN 63 HD21 0.00 0.01 -0.04 -0.04 7.03 6.96 2tbdA10 ASN 63 HD22 -0.04 -0.03 0.04 -0.04 7.74 7.67 2tbdA10 HIS 64 H 0.01 -0.00 0.07 -0.55 8.41 7.94 2tbdA10 HIS 64 HA 0.08 0.07 0.67 -0.75 4.63 4.70 2tbdA10 HIS 64 HB2 0.45 -0.03 -0.09 -0.04 3.26 3.55 2tbdA10 HIS 64 HB3 0.23 0.08 0.10 -0.04 3.20 3.57 2tbdA10 HIS 64 HD2 0.34 -0.04 -0.17 -0.04 6.97 7.06 2tbdA10 HIS 64 HE1 0.22 -0.01 0.07 -0.04 7.75 7.98 2tbdA10 ASN 65 H 0.23 0.45 0.27 -0.55 8.53 8.93 2tbdA10 ASN 65 HA -0.00 0.30 1.14 -0.75 4.76 5.45 2tbdA10 ASN 65 HB2 0.05 -0.10 -0.07 -0.04 2.88 2.72 2tbdA10 ASN 65 HB3 0.03 0.22 0.03 -0.04 2.79 3.03 2tbdA10 ASN 65 HD21 -0.00 0.10 -0.17 -0.04 7.03 6.92 2tbdA10 ASN 65 HD22 0.01 -0.04 -0.12 -0.04 7.74 7.54 2tbdA10 ILE 66 H -0.02 0.41 0.02 -0.55 8.25 8.10 2tbdA10 ILE 66 HA 0.08 0.11 0.92 -0.75 4.18 4.54 2tbdA10 ILE 66 HB -0.06 0.01 0.18 -0.04 1.89 1.97 2tbdA10 ILE 66 HG12 -0.44 -0.17 -0.28 -0.04 1.49 0.56 2tbdA10 ILE 66 HG13 -0.73 0.13 -0.14 -0.04 1.21 0.43 2tbdA10 ILE 66 HG23 0.13 0.03 -0.17 -0.04 0.93 0.89 2tbdA10 ILE 66 HD13 -0.80 -0.00 -0.13 -0.04 0.88 -0.10 2tbdA10 LEU 67 H 0.14 0.22 0.17 -0.55 8.37 8.36 2tbdA10 LEU 67 HA 0.18 0.12 0.59 -0.75 4.35 4.49 2tbdA10 LEU 67 HB2 0.04 -0.11 0.02 -0.04 1.64 1.55 2tbdA10 LEU 67 HB3 0.00 -0.07 0.14 -0.04 1.64 1.68 2tbdA10 LEU 67 HG 0.01 0.11 -0.42 -0.04 1.64 1.30 2tbdA10 LEU 67 HD13 0.11 -0.01 -0.25 -0.04 0.93 0.73 2tbdA10 LEU 67 HD23 -0.35 -0.01 -0.15 -0.04 0.89 0.34 2tbdA10 PHE 68 H 0.41 0.67 0.44 -0.55 8.34 9.31 2tbdA10 PHE 68 HA 0.25 -0.00 0.65 -0.75 4.62 4.76 2tbdA10 PHE 68 HB2 0.23 0.17 0.19 -0.04 3.15 3.70 2tbdA10 PHE 68 HB3 0.28 -0.17 0.10 -0.04 3.06 3.23 2tbdA10 PHE 68 HD2 0.30 -0.03 -0.12 -0.04 7.28 7.39 2tbdA10 PHE 68 HE2 0.06 -0.04 -0.17 -0.04 7.38 7.18 2tbdA10 PHE 68 HZ -0.05 0.03 -0.05 -0.04 7.32 7.22 2tbdA10 PHE 69 H -0.25 0.43 0.35 -0.55 8.34 8.32 2tbdA10 PHE 69 HA -0.21 0.32 0.88 -0.75 4.62 4.85 2tbdA10 PHE 69 HB2 -0.20 0.01 0.05 -0.04 3.15 2.97 2tbdA10 PHE 69 HB3 -0.17 0.03 -0.39 -0.04 3.06 2.50 2tbdA10 PHE 69 HD2 -0.15 0.04 -0.01 -0.04 7.28 7.12 2tbdA10 PHE 69 HE2 -0.32 -0.05 -0.23 -0.04 7.38 6.74 2tbdA10 PHE 69 HZ -0.39 -0.06 -0.13 -0.04 7.32 6.69 2tbdA10 LEU 70 H -0.15 0.39 0.29 -0.55 8.37 8.35 2tbdA10 LEU 70 HA -0.36 0.02 0.90 -0.75 4.35 4.16 2tbdA10 LEU 70 HB2 -0.26 -0.12 0.10 -0.04 1.64 1.33 2tbdA10 LEU 70 HB3 -0.29 -0.04 0.12 -0.04 1.64 1.39 2tbdA10 LEU 70 HG -0.26 0.05 -0.06 -0.04 1.64 1.32 2tbdA10 LEU 70 HD13 -1.60 -0.01 -0.13 -0.04 0.93 -0.84 2tbdA10 LEU 70 HD23 -0.41 -0.01 -0.05 -0.04 0.89 0.37 2tbdA10 THR 71 H 0.01 0.18 0.13 -0.55 8.28 8.05 2tbdA10 THR 71 HA 0.13 0.28 0.55 -0.75 4.39 4.59 2tbdA10 THR 71 HB 0.07 0.00 -0.03 -0.04 4.32 4.33 2tbdA10 THR 71 HG23 -0.21 -0.00 -0.22 -0.04 1.22 0.75 2tbdA10 PRO 72 HA 0.14 -0.05 0.54 -0.51 4.44 4.56 2tbdA10 PRO 72 HB2 0.12 0.06 0.19 -0.04 2.28 2.61 2tbdA10 PRO 72 HB3 0.11 -0.07 0.13 -0.04 2.02 2.15 2tbdA10 PRO 72 HG2 0.11 0.13 0.13 -0.04 2.03 2.36 2tbdA10 PRO 72 HG3 0.08 0.01 0.11 -0.04 2.03 2.20 2tbdA10 PRO 72 HD2 0.15 0.55 0.09 -0.04 3.68 4.42 2tbdA10 PRO 72 HD3 0.08 -0.19 0.06 -0.04 3.65 3.55 2tbdA10 HIS 73 H 0.19 -0.04 0.30 -0.55 8.41 8.31 2tbdA10 HIS 73 HA 0.12 0.02 0.32 -0.75 4.63 4.33 2tbdA10 HIS 73 HB2 0.11 -0.02 0.20 -0.04 3.26 3.52 2tbdA10 HIS 73 HB3 0.18 0.12 -0.64 -0.04 3.20 2.82 2tbdA10 HIS 73 HD2 0.16 -0.03 0.15 -0.04 6.97 7.21 2tbdA10 HIS 73 HE1 -0.19 -0.05 -0.11 -0.04 7.75 7.36 2tbdA10 ARG 74 H -0.23 -0.16 0.20 -0.55 8.46 7.71 2tbdA10 ARG 74 HA -0.47 -0.07 0.31 -0.75 4.34 3.36 2tbdA10 ARG 74 HB2 -0.03 0.24 -0.00 -0.04 1.90 2.07 2tbdA10 ARG 74 HB3 -0.10 -0.01 -0.00 -0.04 1.80 1.65 2tbdA10 ARG 74 HG2 -0.09 -0.12 -0.02 -0.04 1.67 1.40 2tbdA10 ARG 74 HG3 -0.02 0.04 -0.13 -0.04 1.67 1.52 2tbdA10 ARG 74 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 2tbdA10 ARG 74 HD3 -0.09 0.03 -0.04 -0.04 3.22 3.08 2tbdA10 HIS 75 H -0.56 0.21 0.02 -0.55 8.41 7.53 2tbdA10 HIS 75 HA -0.05 0.27 0.83 -0.75 4.63 4.92 2tbdA10 HIS 75 HB2 -0.02 -0.17 0.09 -0.04 3.26 3.12 2tbdA10 HIS 75 HB3 0.03 0.08 -0.01 -0.04 3.20 3.26 2tbdA10 HIS 75 HD2 -0.19 -0.08 -0.11 -0.04 6.97 6.55 2tbdA10 HIS 75 HE1 -0.20 -0.10 -0.37 -0.04 7.75 7.04 2tbdA10 ARG 76 H 0.35 0.19 0.09 -0.55 8.46 8.55 2tbdA10 ARG 76 HA 0.11 -0.23 0.51 -0.75 4.34 3.97 2tbdA10 ARG 76 HB2 0.05 0.25 0.48 -0.04 1.90 2.64 2tbdA10 ARG 76 HB3 0.08 -0.07 0.08 -0.04 1.80 1.84 2tbdA10 ARG 76 HG2 0.03 -0.12 -0.03 -0.04 1.67 1.51 2tbdA10 ARG 76 HG3 0.05 -0.17 0.06 -0.04 1.67 1.56 2tbdA10 ARG 76 HD2 0.03 0.13 -0.18 -0.04 3.22 3.17 2tbdA10 ARG 76 HD3 0.03 0.10 -0.12 -0.04 3.22 3.19 2tbdA10 VAL 77 H 0.14 0.19 0.13 -0.55 8.24 8.15 2tbdA10 VAL 77 HA 0.41 0.04 0.27 -0.75 4.13 4.10 2tbdA10 VAL 77 HB 0.03 0.05 0.09 -0.04 2.12 2.26 2tbdA10 VAL 77 HG13 0.04 -0.02 0.07 -0.04 0.97 1.01 2tbdA10 VAL 77 HG23 0.05 -0.02 0.07 -0.04 0.95 1.00 2tbdA10 SER 78 H 0.03 -0.02 -0.73 -0.55 8.46 7.19 2tbdA10 SER 78 HA -0.17 0.13 0.51 -0.75 4.49 4.20 2tbdA10 SER 78 HB2 -0.09 0.05 0.09 -0.04 3.95 3.96 2tbdA10 SER 78 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.87 2tbdA10 ALA 79 H 0.05 0.18 -0.11 -0.55 8.40 7.98 2tbdA10 ALA 79 HA 0.06 0.08 0.38 -0.75 4.34 4.10 2tbdA10 ALA 79 HB3 0.12 0.03 -0.03 -0.04 1.41 1.50 2tbdA10 ILE 80 H -0.03 0.40 -0.20 -0.55 8.25 7.87 2tbdA10 ILE 80 HA -0.08 0.06 0.32 -0.75 4.18 3.73 2tbdA10 ILE 80 HB -0.24 0.04 -0.10 -0.04 1.89 1.55 2tbdA10 ILE 80 HG12 -0.39 0.01 -0.07 -0.04 1.49 0.99 2tbdA10 ILE 80 HG13 -2.32 -0.04 -0.19 -0.04 1.21 -1.38 2tbdA10 ILE 80 HG23 -0.26 -0.01 -0.08 -0.04 0.93 0.54 2tbdA10 ILE 80 HD13 -0.95 0.03 -0.13 -0.04 0.88 -0.21 2tbdA10 ASN 81 H -0.02 0.30 -0.66 -0.55 8.53 7.61 2tbdA10 ASN 81 HA -0.02 -0.07 0.37 -0.75 4.76 4.29 2tbdA10 ASN 81 HB2 -0.04 0.02 0.14 -0.04 2.88 2.96 2tbdA10 ASN 81 HB3 -0.07 0.18 0.29 -0.04 2.79 3.15 2tbdA10 ASN 81 HD21 -0.05 -0.04 -0.06 -0.04 7.03 6.84 2tbdA10 ASN 81 HD22 -0.18 0.02 0.00 -0.04 7.74 7.54 2tbdA10 ASN 82 H 0.02 0.52 -0.18 -0.55 8.53 8.34 2tbdA10 ASN 82 HA 0.03 -0.01 0.35 -0.75 4.76 4.38 2tbdA10 ASN 82 HB2 0.04 0.06 0.16 -0.04 2.88 3.11 2tbdA10 ASN 82 HB3 0.07 0.04 -0.01 -0.04 2.79 2.85 2tbdA10 ASN 82 HD21 0.04 0.00 0.01 -0.04 7.03 7.04 2tbdA10 ASN 82 HD22 0.04 -0.03 0.01 -0.04 7.74 7.72 2tbdA10 TYR 83 H 0.13 0.25 -0.74 -0.55 8.29 7.38 2tbdA10 TYR 83 HA 0.01 0.12 0.64 -0.75 4.56 4.58 2tbdA10 TYR 83 HB2 0.09 0.03 -0.00 -0.04 3.06 3.13 2tbdA10 TYR 83 HB3 -0.00 0.03 0.18 -0.04 2.98 3.14 2tbdA10 TYR 83 HD2 0.08 0.00 -0.08 -0.04 7.15 7.12 2tbdA10 TYR 83 HE2 0.01 -0.02 -0.15 -0.04 6.85 6.65 2tbdA10 ALA 84 H -0.20 0.41 0.12 -0.55 8.40 8.18 2tbdA10 ALA 84 HA -0.56 -0.01 0.27 -0.75 4.34 3.29 2tbdA10 ALA 84 HB3 -0.22 0.01 0.01 -0.04 1.41 1.17 2tbdA10 GLN 85 H -0.05 0.42 -0.53 -0.55 8.47 7.77 2tbdA10 GLN 85 HA -0.06 -0.02 0.33 -0.75 4.36 3.86 2tbdA10 GLN 85 HB2 -0.02 0.13 0.09 -0.04 2.15 2.32 2tbdA10 GLN 85 HB3 0.00 0.02 -0.02 -0.04 2.02 1.98 2tbdA10 GLN 85 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.31 2tbdA10 GLN 85 HG3 -0.00 -0.03 -0.05 -0.04 2.39 2.26 2tbdA10 GLN 85 HE21 -0.03 -0.04 -0.19 -0.04 6.97 6.66 2tbdA10 GLN 85 HE22 -0.01 0.02 -0.23 -0.04 7.69 7.43 2tbdA10 LYS 86 H 0.04 0.37 -0.23 -0.55 8.42 8.04 2tbdA10 LYS 86 HA 0.02 -0.04 0.34 -0.75 4.32 3.89 2tbdA10 LYS 86 HB2 0.18 0.20 0.22 -0.04 1.87 2.43 2tbdA10 LYS 86 HB3 0.12 -0.11 0.02 -0.04 1.79 1.79 2tbdA10 LYS 86 HG2 0.05 -0.09 0.10 -0.04 1.46 1.47 2tbdA10 LYS 86 HG3 0.06 0.10 0.15 -0.04 1.46 1.73 2tbdA10 LYS 86 HD2 0.05 -0.03 0.06 -0.04 1.69 1.72 2tbdA10 LYS 86 HD3 0.10 0.00 0.08 -0.04 1.68 1.81 2tbdA10 LYS 86 HE2 0.05 -0.02 0.04 -0.04 2.99 3.01 2tbdA10 LYS 86 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 2tbdA10 LEU 87 H -0.03 0.36 -1.05 -0.55 8.37 7.09 2tbdA10 LEU 87 HA 0.30 0.04 0.59 -0.75 4.35 4.53 2tbdA10 LEU 87 HB2 -0.05 0.16 0.12 -0.04 1.64 1.84 2tbdA10 LEU 87 HB3 0.35 -0.12 0.12 -0.04 1.64 1.95 2tbdA10 LEU 87 HG 0.08 0.06 -0.24 -0.04 1.64 1.51 2tbdA10 LEU 87 HD13 -0.66 -0.04 -0.19 -0.04 0.93 0.01 2tbdA10 LEU 87 HD23 0.24 -0.01 -0.12 -0.04 0.89 0.95 2tbdA10 CYS 88 H -0.24 0.38 -0.66 -0.55 8.50 7.43 2tbdA10 CYS 88 HA -0.64 0.12 0.85 -0.75 4.58 4.16 2tbdA10 CYS 88 HB2 -0.17 0.28 0.07 -0.04 2.97 3.11 2tbdA10 CYS 88 HB3 -0.18 -0.05 0.18 -0.04 2.97 2.89 2tbdA10 THR 89 H -1.18 0.16 -0.18 -0.55 8.28 6.52 2tbdA10 THR 89 HA -0.18 0.22 0.80 -0.75 4.39 4.47 2tbdA10 THR 89 HB 0.03 -0.01 0.18 -0.04 4.32 4.48 2tbdA10 THR 89 HG23 -0.04 0.04 -0.05 -0.04 1.22 1.13 2tbdA10 PHE 90 H -1.14 0.02 -0.32 -0.55 8.34 6.35 2tbdA10 PHE 90 HA -0.03 0.21 0.84 -0.75 4.62 4.89 2tbdA10 PHE 90 HB2 -0.06 -0.04 -0.09 -0.04 3.15 2.91 2tbdA10 PHE 90 HB3 -0.04 0.05 -0.01 -0.04 3.06 3.01 2tbdA10 PHE 90 HD2 -0.07 0.03 -0.26 -0.04 7.28 6.94 2tbdA10 PHE 90 HE2 -0.07 0.06 -0.01 -0.04 7.38 7.31 2tbdA10 PHE 90 HZ -0.06 -0.02 0.02 -0.04 7.32 7.22 2tbdA10 SER 91 H -0.42 0.05 0.05 -0.55 8.46 7.59 2tbdA10 SER 91 HA -0.05 0.22 0.73 -0.75 4.49 4.63 2tbdA10 SER 91 HB2 -0.00 -0.07 -0.06 -0.04 3.95 3.78 2tbdA10 SER 91 HB3 -0.36 -0.03 0.24 -0.04 3.93 3.74 2tbdA10 PHE 92 H -0.31 0.03 0.20 -0.55 8.34 7.71 2tbdA10 PHE 92 HA -0.16 0.23 0.76 -0.75 4.62 4.69 2tbdA10 PHE 92 HB2 -0.16 0.10 0.12 -0.04 3.15 3.17 2tbdA10 PHE 92 HB3 -0.14 -0.01 0.10 -0.04 3.06 2.97 2tbdA10 PHE 92 HD2 -0.27 0.05 -0.24 -0.04 7.28 6.78 2tbdA10 PHE 92 HE2 -1.18 0.07 -0.09 -0.04 7.38 6.14 2tbdA10 PHE 92 HZ -1.00 -0.04 -0.19 -0.04 7.32 6.04 2tbdA10 LEU 93 H 0.11 0.27 0.21 -0.55 8.37 8.41 2tbdA10 LEU 93 HA -0.13 0.01 0.82 -0.75 4.35 4.29 2tbdA10 LEU 93 HB2 -0.17 0.14 -0.18 -0.04 1.64 1.39 2tbdA10 LEU 93 HB3 -0.09 0.02 0.01 -0.04 1.64 1.55 2tbdA10 LEU 93 HG -0.07 -0.15 -0.09 -0.04 1.64 1.29 2tbdA10 LEU 93 HD13 -0.14 -0.02 -0.08 -0.04 0.93 0.65 2tbdA10 LEU 93 HD23 -0.05 -0.02 -0.38 -0.04 0.89 0.41 2tbdA10 ILE 94 H -0.02 0.34 0.08 -0.55 8.25 8.10 2tbdA10 ILE 94 HA 0.10 0.20 0.86 -0.75 4.18 4.59 2tbdA10 ILE 94 HB -0.13 0.15 0.18 -0.04 1.89 2.05 2tbdA10 ILE 94 HG12 -0.00 0.05 -0.30 -0.04 1.49 1.19 2tbdA10 ILE 94 HG13 -0.01 0.03 -0.74 -0.04 1.21 0.44 2tbdA10 ILE 94 HG23 0.46 0.00 -0.12 -0.04 0.93 1.23 2tbdA10 ILE 94 HD13 -0.68 -0.02 -0.24 -0.04 0.88 -0.10 2tbdA10 CYS 95 H 0.08 0.18 -0.07 -0.55 8.50 8.14 2tbdA10 CYS 95 HA 0.23 -0.01 0.71 -0.75 4.58 4.75 2tbdA10 CYS 95 HB2 -0.01 -0.03 -0.02 -0.04 2.97 2.87 2tbdA10 CYS 95 HB3 0.03 0.03 -0.01 -0.04 2.97 2.97 2tbdA10 LYS 96 H 0.21 0.37 0.20 -0.55 8.42 8.64 2tbdA10 LYS 96 HA 0.04 0.10 0.66 -0.75 4.32 4.36 2tbdA10 LYS 96 HB2 -0.17 0.03 -0.32 -0.04 1.87 1.38 2tbdA10 LYS 96 HB3 -0.35 0.06 0.01 -0.04 1.79 1.47 2tbdA10 LYS 96 HG2 -0.08 -0.16 0.26 -0.04 1.46 1.45 2tbdA10 LYS 96 HG3 -0.03 0.03 0.07 -0.04 1.46 1.48 2tbdA10 LYS 96 HD2 -0.50 -0.01 -0.06 -0.04 1.69 1.08 2tbdA10 LYS 96 HD3 -0.24 0.04 -0.11 -0.04 1.68 1.33 2tbdA10 LYS 96 HE2 0.12 -0.06 -0.17 -0.04 2.99 2.84 2tbdA10 LYS 96 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.99 2tbdA10 GLY 97 H -0.08 0.24 0.26 -0.55 8.43 8.31 2tbdA10 GLY 97 HA2 -0.21 0.14 0.88 -0.51 4.01 4.32 2tbdA10 GLY 97 HA3 -0.22 -0.01 0.43 -0.51 4.01 3.70 2tbdA10 VAL 98 H -0.43 0.48 0.20 -0.55 8.24 7.94 2tbdA10 VAL 98 HA -0.14 0.07 0.87 -0.75 4.13 4.17 2tbdA10 VAL 98 HB -0.22 -0.06 -0.24 -0.04 2.12 1.56 2tbdA10 VAL 98 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.77 2tbdA10 VAL 98 HG23 -0.18 0.03 -0.44 -0.04 0.95 0.32 2tbdA10 ASN 99 H -0.09 0.15 -0.07 -0.55 8.53 7.98 2tbdA10 ASN 99 HA -0.10 0.10 0.56 -0.75 4.76 4.56 2tbdA10 ASN 99 HB2 -0.06 -0.00 -0.05 -0.04 2.88 2.73 2tbdA10 ASN 99 HB3 -0.00 0.06 -0.07 -0.04 2.79 2.74 2tbdA10 ASN 99 HD21 -0.06 0.04 -0.06 -0.04 7.03 6.91 2tbdA10 ASN 99 HD22 -0.05 0.01 -0.03 -0.04 7.74 7.63 2tbdA10 LYS 100 H 0.03 0.14 -0.08 -0.55 8.42 7.95 2tbdA10 LYS 100 HA 0.05 0.17 0.79 -0.75 4.32 4.58 2tbdA10 LYS 100 HB2 0.18 0.01 0.12 -0.04 1.87 2.14 2tbdA10 LYS 100 HB3 0.09 -0.10 0.16 -0.04 1.79 1.91 2tbdA10 LYS 100 HG2 0.16 0.01 0.01 -0.04 1.46 1.60 2tbdA10 LYS 100 HG3 0.08 0.03 0.05 -0.04 1.46 1.58 2tbdA10 LYS 100 HD2 0.10 -0.04 -0.06 -0.04 1.69 1.65 2tbdA10 LYS 100 HD3 0.12 0.04 -0.02 -0.04 1.68 1.79 2tbdA10 LYS 100 HE2 0.05 0.03 -0.02 -0.04 2.99 3.01 2tbdA10 LYS 100 HE3 0.03 0.01 -0.04 -0.04 2.99 2.96 2tbdA10 GLU 101 H 0.08 0.26 0.03 -0.55 8.60 8.42 2tbdA10 GLU 101 HA 0.24 0.11 0.33 -0.75 4.29 4.23 2tbdA10 GLU 101 HB2 0.47 -0.08 0.17 -0.04 2.09 2.61 2tbdA10 GLU 101 HB3 0.30 0.03 -0.01 -0.04 1.99 2.27 2tbdA10 GLU 101 HG2 0.11 0.03 0.12 -0.04 2.34 2.56 2tbdA10 GLU 101 HG3 0.29 -0.02 0.02 -0.04 2.34 2.60 2tbdA10 TYR 102 H 0.29 0.17 0.08 -0.55 8.29 8.28 2tbdA10 TYR 102 HA 0.13 0.02 0.31 -0.75 4.56 4.27 2tbdA10 TYR 102 HB2 0.01 0.21 0.22 -0.04 3.06 3.46 2tbdA10 TYR 102 HB3 0.03 -0.08 0.04 -0.04 2.98 2.93 2tbdA10 TYR 102 HD2 0.04 -0.06 -0.28 -0.04 7.15 6.81 2tbdA10 TYR 102 HE2 0.05 0.08 -0.55 -0.04 6.85 6.39 2tbdA10 LEU 103 H 0.17 -0.06 -0.76 -0.55 8.37 7.18 2tbdA10 LEU 103 HA 0.18 0.09 0.39 -0.75 4.35 4.25 2tbdA10 LEU 103 HB2 0.14 -0.11 0.01 -0.04 1.64 1.63 2tbdA10 LEU 103 HB3 0.07 0.06 0.07 -0.04 1.64 1.80 2tbdA10 LEU 103 HG 0.31 -0.01 0.00 -0.04 1.64 1.90 2tbdA10 LEU 103 HD13 0.44 0.01 -0.03 -0.04 0.93 1.30 2tbdA10 LEU 103 HD23 0.22 0.00 -0.04 -0.04 0.89 1.02 2tbdA10 MET 104 H -0.51 0.40 0.06 -0.55 8.47 7.88 2tbdA10 MET 104 HA -1.44 0.01 0.36 -0.75 4.52 2.68 2tbdA10 MET 104 HB2 -0.54 0.10 0.23 -0.04 2.15 1.89 2tbdA10 MET 104 HB3 0.03 0.00 0.03 -0.04 2.03 2.05 2tbdA10 MET 104 HG2 0.14 -0.05 -0.09 -0.04 2.63 2.60 2tbdA10 MET 104 HG3 -0.23 -0.02 0.08 -0.04 2.56 2.35 2tbdA10 MET 104 HE3 0.34 -0.02 -0.11 -0.04 2.10 2.28 2tbdA10 TYR 105 H -0.24 0.36 -0.84 -0.55 8.29 7.01 2tbdA10 TYR 105 HA -0.85 0.03 0.44 -0.75 4.56 3.42 2tbdA10 TYR 105 HB2 -0.34 -0.07 -0.05 -0.04 3.06 2.55 2tbdA10 TYR 105 HB3 -0.49 0.22 0.10 -0.04 2.98 2.77 2tbdA10 TYR 105 HD2 -0.36 0.05 -0.09 -0.04 7.15 6.70 2tbdA10 TYR 105 HE2 0.37 0.14 0.02 -0.04 6.85 7.34 2tbdA10 SER 106 H -0.21 0.60 0.13 -0.55 8.46 8.44 2tbdA10 SER 106 HA -0.20 0.02 0.46 -0.75 4.49 4.01 2tbdA10 SER 106 HB2 -0.02 0.03 0.16 -0.04 3.95 4.07 2tbdA10 SER 106 HB3 0.04 0.03 0.18 -0.04 3.93 4.14 2tbdA10 ALA 107 H -0.10 0.45 -0.23 -0.55 8.40 7.97 2tbdA10 ALA 107 HA -0.04 0.09 0.51 -0.75 4.34 4.14 2tbdA10 ALA 107 HB3 0.25 -0.01 0.03 -0.04 1.41 1.64 2tbdA10 LEU 108 H -0.33 0.15 -0.64 -0.55 8.37 7.01 2tbdA10 LEU 108 HA 0.18 0.02 0.60 -0.75 4.35 4.39 2tbdA10 LEU 108 HB2 -0.81 0.02 0.27 -0.04 1.64 1.08 2tbdA10 LEU 108 HB3 -0.99 -0.10 0.04 -0.04 1.64 0.55 2tbdA10 LEU 108 HG -0.22 0.19 0.01 -0.04 1.64 1.57 2tbdA10 LEU 108 HD13 -0.62 -0.06 -0.12 -0.04 0.93 0.09 2tbdA10 LEU 108 HD23 -0.08 -0.03 -0.02 -0.04 0.89 0.73 2tbdA10 THR 109 H -0.38 0.26 -0.17 -0.55 8.28 7.45 2tbdA10 THR 109 HA -0.01 0.08 0.60 -0.75 4.39 4.30 2tbdA10 THR 109 HB -0.08 -0.10 0.04 -0.04 4.32 4.14 2tbdA10 THR 109 HG23 -0.88 -0.00 -0.10 -0.04 1.22 0.20 2tbdA10 ARG 110 H -0.12 0.30 0.00 -0.55 8.46 8.10 2tbdA10 ARG 110 HA -0.02 -0.03 0.69 -0.75 4.34 4.23 2tbdA10 ARG 110 HB2 -0.06 0.05 0.15 -0.04 1.90 1.99 2tbdA10 ARG 110 HB3 -0.03 -0.10 0.10 -0.04 1.80 1.72 2tbdA10 ARG 110 HG2 -0.02 -0.08 0.02 -0.04 1.67 1.55 2tbdA10 ARG 110 HG3 -0.06 0.16 0.17 -0.04 1.67 1.89 2tbdA10 ARG 110 HD2 0.01 -0.09 0.01 -0.04 3.22 3.11 2tbdA10 ARG 110 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.10 2tbdA10 ASP 111 H -0.01 0.00 0.12 -0.55 8.40 7.96 2tbdA10 ASP 111 HA 0.02 0.01 0.09 -0.75 4.63 3.99 2tbdA10 ASP 111 HB2 -0.02 -0.04 0.07 -0.04 2.71 2.68 2tbdA10 ASP 111 HB3 -0.01 -0.00 0.02 -0.04 2.70 2.68 2tbdA10 PRO 112 HA 0.04 0.00 0.30 -0.51 4.44 4.27 2tbdA10 PRO 112 HB2 0.25 0.09 0.12 -0.04 2.28 2.69 2tbdA10 PRO 112 HB3 0.07 -0.02 0.12 -0.04 2.02 2.14 2tbdA10 PRO 112 HG2 -0.08 -0.01 0.01 -0.04 2.03 1.91 2tbdA10 PRO 112 HG3 0.02 -0.04 0.07 -0.04 2.03 2.04 2tbdA10 PRO 112 HD2 -0.64 0.16 0.25 -0.04 3.68 3.42 2tbdA10 PRO 112 HD3 -0.18 0.05 0.26 -0.04 3.65 3.74 2tbdA10 PHE 113 H -0.09 0.47 -0.14 -0.55 8.34 8.03 2tbdA10 PHE 113 HA -0.04 0.27 1.05 -0.75 4.62 5.14 2tbdA10 PHE 113 HB2 -0.11 0.23 0.08 -0.04 3.15 3.31 2tbdA10 PHE 113 HB3 -0.11 0.05 0.14 -0.04 3.06 3.10 2tbdA10 PHE 113 HD2 -0.12 0.11 -0.32 -0.04 7.28 6.91 2tbdA10 PHE 113 HE2 -0.30 -0.07 -0.12 -0.04 7.38 6.84 2tbdA10 PHE 113 HZ -0.33 -0.13 -0.07 -0.04 7.32 6.76 2tbdA10 SER 114 H 0.12 0.17 0.20 -0.55 8.46 8.40 2tbdA10 SER 114 HA 0.08 0.24 0.62 -0.75 4.49 4.68 2tbdA10 SER 114 HB2 0.06 0.00 0.03 -0.04 3.95 4.00 2tbdA10 SER 114 HB3 0.04 -0.07 -0.00 -0.04 3.93 3.86 2tbdA10 VAL 115 H 0.03 0.15 0.20 -0.55 8.24 8.07 2tbdA10 VAL 115 HA -0.21 0.14 0.99 -0.75 4.13 4.30 2tbdA10 VAL 115 HB 0.00 -0.02 0.07 -0.04 2.12 2.13 2tbdA10 VAL 115 HG13 -0.13 -0.03 -0.13 -0.04 0.97 0.63 2tbdA10 VAL 115 HG23 0.17 0.03 -0.09 -0.04 0.95 1.01 2tbdA10 ILE 116 H -0.32 0.32 0.27 -0.55 8.25 7.97 2tbdA10 ILE 116 HA -0.06 0.15 0.94 -0.75 4.18 4.45 2tbdA10 ILE 116 HB -0.10 0.13 0.23 -0.04 1.89 2.10 2tbdA10 ILE 116 HG12 -0.04 -0.02 -0.19 -0.04 1.49 1.20 2tbdA10 ILE 116 HG13 -0.07 -0.13 -0.22 -0.04 1.21 0.75 2tbdA10 ILE 116 HG23 -0.06 -0.03 -0.04 -0.04 0.93 0.76 2tbdA10 ILE 116 HD13 -0.03 -0.01 -0.47 -0.04 0.88 0.33 2tbdA10 GLU 117 H -0.18 0.33 0.34 -0.55 8.60 8.55 2tbdA10 GLU 117 HA -0.06 0.20 0.67 -0.75 4.29 4.34 2tbdA10 GLU 117 HB2 -0.17 -0.07 -0.09 -0.04 2.09 1.72 2tbdA10 GLU 117 HB3 -0.24 0.02 0.07 -0.04 1.99 1.80 2tbdA10 GLU 117 HG2 -0.09 0.00 0.16 -0.04 2.34 2.36 2tbdA10 GLU 117 HG3 -0.09 0.25 0.06 -0.04 2.34 2.52 2tbdA10 GLU 118 H -0.02 0.33 0.25 -0.55 8.60 8.61 2tbdA10 GLU 118 HA 0.12 0.34 0.71 -0.75 4.29 4.71 2tbdA10 GLU 118 HB2 0.40 -0.17 0.06 -0.04 2.09 2.34 2tbdA10 GLU 118 HB3 0.26 0.04 0.18 -0.04 1.99 2.42 2tbdA10 GLU 118 HG2 0.14 0.06 -0.53 -0.04 2.34 1.97 2tbdA10 GLU 118 HG3 0.11 -0.05 -0.28 -0.04 2.34 2.07 2tbdA10 SER 119 H 0.05 -0.01 0.20 -0.55 8.46 8.15 2tbdA10 SER 119 HA 0.15 0.22 0.92 -0.75 4.49 5.02 2tbdA10 SER 119 HB2 0.13 0.05 0.04 -0.04 3.95 4.14 2tbdA10 SER 119 HB3 0.05 -0.26 0.18 -0.04 3.93 3.86 2tbdA10 LEU 120 H 0.57 -0.15 0.13 -0.55 8.37 8.37 2tbdA10 LEU 120 HA 0.17 0.21 0.56 -0.75 4.35 4.54 2tbdA10 LEU 120 HB2 0.19 -0.18 0.03 -0.04 1.64 1.64 2tbdA10 LEU 120 HB3 0.02 0.15 -0.10 -0.04 1.64 1.67 2tbdA10 LEU 120 HG 0.29 0.01 -0.01 -0.04 1.64 1.89 2tbdA10 LEU 120 HD13 -0.18 -0.00 -0.18 -0.04 0.93 0.53 2tbdA10 LEU 120 HD23 0.10 0.04 -0.01 -0.04 0.89 0.98 2tbdA10 PRO 121 HA 0.09 0.11 0.42 -0.51 4.44 4.56 2tbdA10 PRO 121 HB2 0.06 0.02 0.19 -0.04 2.28 2.51 2tbdA10 PRO 121 HB3 0.06 0.04 0.10 -0.04 2.02 2.18 2tbdA10 PRO 121 HG2 0.06 0.03 0.12 -0.04 2.03 2.20 2tbdA10 PRO 121 HG3 0.06 0.04 0.10 -0.04 2.03 2.20 2tbdA10 PRO 121 HD2 0.08 0.12 0.13 -0.04 3.68 3.96 2tbdA10 PRO 121 HD3 0.10 0.21 0.24 -0.04 3.65 4.15 2tbdA10 GLY 122 H 0.14 0.39 0.04 -0.55 8.43 8.45 2tbdA10 GLY 122 HA2 0.12 -0.02 0.27 -0.51 4.01 3.88 2tbdA10 GLY 122 HA3 0.09 0.23 0.80 -0.51 4.01 4.61 2tbdA10 GLY 123 H 0.04 0.02 -0.53 -0.55 8.43 7.42 2tbdA10 GLY 123 HA2 -0.55 -0.11 0.18 -0.51 4.01 3.02 2tbdA10 GLY 123 HA3 -0.32 0.22 0.80 -0.51 4.01 4.20 2tbdA10 LEU 124 H -1.57 0.04 0.04 -0.55 8.37 6.33 2tbdA10 LEU 124 HA -0.16 -0.01 0.37 -0.75 4.35 3.80 2tbdA10 LEU 124 HB2 -0.33 0.01 0.02 -0.04 1.64 1.30 2tbdA10 LEU 124 HB3 0.37 0.29 0.21 -0.04 1.64 2.47 2tbdA10 LEU 124 HG -1.09 -0.04 0.02 -0.04 1.64 0.50 2tbdA10 LEU 124 HD13 0.29 -0.01 -0.24 -0.04 0.93 0.93 2tbdA10 LEU 124 HD23 -0.61 -0.01 -0.10 -0.04 0.89 0.13 2tbdA10 LYS 125 H 0.34 0.30 0.07 -0.55 8.42 8.57 2tbdA10 LYS 125 HA 0.30 0.22 0.76 -0.75 4.32 4.85 2tbdA10 LYS 125 HB2 0.24 -0.00 -0.10 -0.04 1.87 1.97 2tbdA10 LYS 125 HB3 -0.10 -0.16 -0.01 -0.04 1.79 1.49 2tbdA10 LYS 125 HG2 -0.00 0.00 -0.05 -0.04 1.46 1.38 2tbdA10 LYS 125 HG3 0.04 -0.01 -0.03 -0.04 1.46 1.42 2tbdA10 LYS 125 HD2 0.05 0.00 -0.18 -0.04 1.69 1.52 2tbdA10 LYS 125 HD3 0.10 0.38 -0.95 -0.04 1.68 1.16 2tbdA10 LYS 125 HE2 0.01 0.06 0.03 -0.04 2.99 3.05 2tbdA10 LYS 125 HE3 0.28 -0.08 -0.03 -0.04 2.99 3.11 2tbdA10 GLU 126 H -0.10 0.13 0.06 -0.55 8.60 8.14 2tbdA10 GLU 126 HA -0.61 0.03 0.32 -0.75 4.29 3.28 2tbdA10 GLU 126 HB2 -0.14 0.03 0.13 -0.04 2.09 2.06 2tbdA10 GLU 126 HB3 -0.16 -0.10 0.10 -0.04 1.99 1.79 2tbdA10 GLU 126 HG2 -0.18 0.04 -0.14 -0.04 2.34 2.02 2tbdA10 GLU 126 HG3 -0.12 0.00 0.01 -0.04 2.34 2.19 2tbdA10 HIS 127 H -0.06 -0.04 -0.34 -0.55 8.41 7.43 2tbdA10 HIS 127 HA -0.19 0.07 0.40 -0.75 4.63 4.16 2tbdA10 HIS 127 HB2 -0.15 -0.05 0.14 -0.04 3.26 3.16 2tbdA10 HIS 127 HB3 -0.12 0.03 0.05 -0.04 3.20 3.12 2tbdA10 HIS 127 HD2 -0.14 0.12 -0.93 -0.04 6.97 5.98 2tbdA10 HIS 127 HE1 -0.02 0.20 -0.36 -0.04 7.75 7.53 2tbdA10 ASP 128 H -0.87 0.05 0.04 -0.55 8.40 7.07 2tbdA10 ASP 128 HA -0.74 0.08 0.61 -0.75 4.63 3.83 2tbdA10 ASP 128 HB2 -1.09 -0.15 0.19 -0.04 2.71 1.62 2tbdA10 ASP 128 HB3 -1.95 -0.00 0.08 -0.04 2.70 0.78 2tbdA10 PHE 129 H -1.23 0.05 -0.04 -0.55 8.34 6.57 2tbdA10 PHE 129 HA 0.12 0.06 0.53 -0.75 4.62 4.58 2tbdA10 PHE 129 HB2 -0.02 0.06 0.00 -0.04 3.15 3.15 2tbdA10 PHE 129 HB3 -0.11 0.05 0.01 -0.04 3.06 2.96 2tbdA10 PHE 129 HD2 -0.07 0.08 -0.10 -0.04 7.28 7.15 2tbdA10 PHE 129 HE2 -0.02 -0.04 -0.05 -0.04 7.38 7.22 2tbdA10 PHE 129 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.17 2tbdA10 ASN 130 H 0.34 0.07 -0.03 -0.55 8.53 8.36 2tbdA10 ASN 130 HA 0.23 0.16 0.67 -0.75 4.76 5.06 2tbdA10 ASN 130 HB2 0.12 0.08 0.11 -0.04 2.88 3.15 2tbdA10 ASN 130 HB3 0.15 0.09 -0.01 -0.04 2.79 2.98 2tbdA10 ASN 130 HD21 0.19 0.05 -0.41 -0.04 7.03 6.81 2tbdA10 ASN 130 HD22 0.15 0.09 -0.12 -0.04 7.74 7.83 2tbdA10 PRO 131 HA 0.07 0.07 0.48 -0.51 4.44 4.54 2tbdA10 PRO 131 HB2 0.02 0.06 0.03 -0.04 2.28 2.35 2tbdA10 PRO 131 HB3 -0.03 -0.04 0.10 -0.04 2.02 2.02 2tbdA10 PRO 131 HG2 0.06 0.10 0.01 -0.04 2.03 2.16 2tbdA10 PRO 131 HG3 -0.04 -0.06 0.04 -0.04 2.03 1.93 2tbdA10 PRO 131 HD2 0.17 0.23 0.12 -0.04 3.68 4.15 2tbdA10 PRO 131 HD3 -0.03 -0.11 -0.09 -0.04 3.65 3.37 2tbdA10 GLU 132 H 0.04 0.04 0.11 -0.55 8.60 8.24 2tbdA10 GLU 132 HA 0.03 -0.02 0.39 -0.75 4.29 3.94 2tbdA10 GLU 132 HB2 0.03 -0.08 -0.49 -0.04 2.09 1.52 2tbdA10 GLU 132 HB3 0.03 0.04 0.19 -0.04 1.99 2.21 2tbdA10 GLU 132 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 2tbdA10 GLU 132 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.27 2tbdA10 SER 133 H 0.04 0.15 0.04 -0.55 8.46 8.14 2tbdA10 SER 133 HA 0.04 0.14 0.84 -0.75 4.49 4.76 2tbdA10 SER 133 HB2 0.05 -0.06 0.08 -0.04 3.95 3.98 2tbdA10 SER 133 HB3 0.04 -0.00 -0.00 -0.04 3.93 3.93 2tbdA10 SER 134 H 0.03 0.12 -0.02 -0.55 8.46 8.04 2tbdA10 SER 134 HA 0.02 0.04 0.19 -0.75 4.49 3.98 2tbdA10 SER 134 HB2 0.02 -0.01 0.05 -0.04 3.95 3.96 2tbdA10 SER 134 HB3 0.02 -0.02 -0.27 -0.04 3.93 3.61