============================================================================= 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 1.000 108.355 2.732 5.846 -99.200 -91.000 PHE 17 1.000 115.043 9.826 2.730 -99.200 -91.000 HIS 20 0.900 107.032 11.728 7.123 -99.200 -91.000 PHE 23 1.000 93.104 5.958 6.411 -99.200 -91.000 PHE 31 1.000 101.590 3.520 -3.835 -99.200 -91.000 TYR 34 0.840 109.233 -1.046 9.181 -99.200 -91.000 TYR 44 0.840 110.544 -8.283 -5.789 -99.200 -91.000 TYR 51 0.840 98.898 -1.410 -7.598 -99.200 -91.000 PHE 55 1.000 113.993 -0.072 -7.210 -99.200 -91.000 HIS 59 0.900 116.562 -1.968 -0.529 -99.200 -91.000 TYR 62 0.840 117.594 0.519 11.375 -99.200 -91.000 HIS 64 0.900 109.663 -6.274 11.975 -99.200 -91.000 PHE 68 1.000 111.892 2.924 -1.779 -99.200 -91.000 PHE 69 1.000 104.408 -0.545 -3.512 -99.200 -91.000 HIS 73 0.900 97.045 2.937 -11.452 -99.200 -91.000 HIS 75 0.900 98.571 3.697 -8.369 -99.200 -91.000 TYR 83 0.840 98.874 -5.729 -3.670 -99.200 -91.000 PHE 90 1.000 102.292 -12.718 5.668 -99.200 -91.000 PHE 92 1.000 105.824 -5.519 11.094 -99.200 -91.000 TYR 102 0.840 118.179 10.006 -6.701 -99.200 -91.000 TYR 105 0.840 117.839 2.370 -4.550 -99.200 -91.000 PHE 113 1.000 117.489 2.175 6.728 -99.200 -91.000 HIS 127 0.900 117.747 5.394 -16.143 -99.200 -91.000 PHE 129 1.000 113.807 7.789 -8.817 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2tbdA17 GLY 1 HA2 0.00 0.02 0.28 -0.51 4.01 3.81 2tbdA17 GLY 1 HA3 0.00 -0.06 0.15 -0.51 4.01 3.60 2tbdA17 SER 2 H 0.00 0.12 0.07 -0.55 8.46 8.11 2tbdA17 SER 2 HA -0.00 0.07 0.39 -0.75 4.49 4.20 2tbdA17 SER 2 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 2tbdA17 SER 2 HB3 -0.00 -0.03 -0.00 -0.04 3.93 3.85 2tbdA17 LYS 3 H -0.00 0.10 -0.01 -0.55 8.42 7.96 2tbdA17 LYS 3 HA 0.00 0.13 0.68 -0.75 4.32 4.38 2tbdA17 LYS 3 HB2 0.00 0.03 0.04 -0.04 1.87 1.90 2tbdA17 LYS 3 HB3 0.00 0.13 -0.15 -0.04 1.79 1.74 2tbdA17 LYS 3 HG2 -0.00 -0.11 0.11 -0.04 1.46 1.42 2tbdA17 LYS 3 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.48 2tbdA17 LYS 3 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 2tbdA17 LYS 3 HD3 0.00 0.09 -0.07 -0.04 1.68 1.66 2tbdA17 LYS 3 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 2tbdA17 LYS 3 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2tbdA17 VAL 4 H 0.00 0.13 0.01 -0.55 8.24 7.84 2tbdA17 VAL 4 HA -0.01 -0.04 0.36 -0.75 4.13 3.68 2tbdA17 VAL 4 HB -0.00 0.01 0.12 -0.04 2.12 2.20 2tbdA17 VAL 4 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.89 2tbdA17 VAL 4 HG23 -0.05 0.03 -0.02 -0.04 0.95 0.87 2tbdA17 GLU 5 H -0.03 0.04 0.20 -0.55 8.60 8.26 2tbdA17 GLU 5 HA -0.02 0.14 0.75 -0.75 4.29 4.40 2tbdA17 GLU 5 HB2 -0.02 -0.06 0.17 -0.04 2.09 2.13 2tbdA17 GLU 5 HB3 -0.03 0.05 -0.04 -0.04 1.99 1.94 2tbdA17 GLU 5 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 2tbdA17 GLU 5 HG3 -0.01 0.05 0.09 -0.04 2.34 2.42 2tbdA17 ASP 6 H -0.03 0.12 0.15 -0.55 8.40 8.08 2tbdA17 ASP 6 HA -0.08 0.05 0.40 -0.75 4.63 4.25 2tbdA17 ASP 6 HB2 -0.17 0.06 -0.04 -0.04 2.71 2.52 2tbdA17 ASP 6 HB3 -0.07 0.00 0.09 -0.04 2.70 2.69 2tbdA17 PRO 7 HA 0.02 0.07 0.52 -0.51 4.44 4.55 2tbdA17 PRO 7 HB2 0.42 0.11 0.00 -0.04 2.28 2.77 2tbdA17 PRO 7 HB3 0.19 -0.01 0.09 -0.04 2.02 2.25 2tbdA17 PRO 7 HG2 -0.31 0.01 0.03 -0.04 2.03 1.72 2tbdA17 PRO 7 HG3 0.16 -0.06 -0.00 -0.04 2.03 2.08 2tbdA17 PRO 7 HD2 -0.43 0.06 0.17 -0.04 3.68 3.44 2tbdA17 PRO 7 HD3 -0.12 0.21 0.21 -0.04 3.65 3.91 2tbdA17 LYS 8 H 0.04 0.17 0.17 -0.55 8.42 8.25 2tbdA17 LYS 8 HA 0.03 0.13 0.53 -0.75 4.32 4.25 2tbdA17 LYS 8 HB2 0.04 -0.01 0.04 -0.04 1.87 1.90 2tbdA17 LYS 8 HB3 0.04 0.00 0.14 -0.04 1.79 1.92 2tbdA17 LYS 8 HG2 0.00 0.04 -0.05 -0.04 1.46 1.41 2tbdA17 LYS 8 HG3 0.01 0.01 0.09 -0.04 1.46 1.53 2tbdA17 LYS 8 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 2tbdA17 LYS 8 HD3 0.01 -0.02 0.02 -0.04 1.68 1.66 2tbdA17 LYS 8 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2tbdA17 LYS 8 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 2tbdA17 ASP 9 H 0.22 0.08 -0.37 -0.55 8.40 7.78 2tbdA17 ASP 9 HA 0.39 0.07 0.24 -0.75 4.63 4.58 2tbdA17 ASP 9 HB2 0.28 -0.16 0.11 -0.04 2.71 2.90 2tbdA17 ASP 9 HB3 0.19 0.23 0.25 -0.04 2.70 3.33 2tbdA17 PHE 10 H 0.65 0.08 0.04 -0.55 8.34 8.56 2tbdA17 PHE 10 HA -0.60 0.05 0.28 -0.75 4.62 3.60 2tbdA17 PHE 10 HB2 0.09 -0.06 -0.04 -0.04 3.15 3.09 2tbdA17 PHE 10 HB3 -0.01 0.07 -0.11 -0.04 3.06 2.98 2tbdA17 PHE 10 HD2 0.12 -0.04 -0.04 -0.04 7.28 7.28 2tbdA17 PHE 10 HE2 0.22 0.07 -0.20 -0.04 7.38 7.43 2tbdA17 PHE 10 HZ 0.27 0.06 -0.85 -0.04 7.32 6.76 2tbdA17 PRO 11 HA -0.01 0.14 0.51 -0.51 4.44 4.57 2tbdA17 PRO 11 HB2 0.30 -0.08 0.03 -0.04 2.28 2.50 2tbdA17 PRO 11 HB3 0.17 0.05 0.10 -0.04 2.02 2.30 2tbdA17 PRO 11 HG2 0.43 -0.02 0.08 -0.04 2.03 2.47 2tbdA17 PRO 11 HG3 0.44 0.07 0.05 -0.04 2.03 2.55 2tbdA17 PRO 11 HD2 0.16 0.11 0.12 -0.04 3.68 4.03 2tbdA17 PRO 11 HD3 -0.65 0.16 0.14 -0.04 3.65 3.27 2tbdA17 SER 12 H -0.02 0.22 0.14 -0.55 8.46 8.25 2tbdA17 SER 12 HA 0.02 0.08 0.25 -0.75 4.49 4.10 2tbdA17 SER 12 HB2 -0.03 0.06 0.05 -0.04 3.95 3.99 2tbdA17 SER 12 HB3 -0.04 0.02 0.13 -0.04 3.93 4.00 2tbdA17 GLU 13 H 0.07 -0.02 -0.65 -0.55 8.60 7.46 2tbdA17 GLU 13 HA 0.06 0.10 0.34 -0.75 4.29 4.03 2tbdA17 GLU 13 HB2 0.15 -0.06 0.04 -0.04 2.09 2.18 2tbdA17 GLU 13 HB3 0.72 0.02 -0.03 -0.04 1.99 2.65 2tbdA17 GLU 13 HG2 0.41 0.10 -0.07 -0.04 2.34 2.75 2tbdA17 GLU 13 HG3 0.12 -0.01 0.05 -0.04 2.34 2.47 2tbdA17 LEU 14 H 0.27 0.27 -0.16 -0.55 8.37 8.20 2tbdA17 LEU 14 HA 0.18 0.15 0.59 -0.75 4.35 4.52 2tbdA17 LEU 14 HB2 0.20 0.01 -0.00 -0.04 1.64 1.80 2tbdA17 LEU 14 HB3 0.20 -0.02 0.10 -0.04 1.64 1.88 2tbdA17 LEU 14 HG -0.08 -0.11 -0.11 -0.04 1.64 1.30 2tbdA17 LEU 14 HD13 -0.98 0.01 -0.03 -0.04 0.93 -0.12 2tbdA17 LEU 14 HD23 -0.25 0.05 -0.11 -0.04 0.89 0.54 2tbdA17 LEU 15 H 0.07 0.36 -0.85 -0.55 8.37 7.41 2tbdA17 LEU 15 HA 0.22 0.03 0.47 -0.75 4.35 4.32 2tbdA17 LEU 15 HB2 0.02 0.14 0.05 -0.04 1.64 1.81 2tbdA17 LEU 15 HB3 -0.02 -0.03 0.08 -0.04 1.64 1.63 2tbdA17 LEU 15 HG 0.14 0.24 -0.63 -0.04 1.64 1.34 2tbdA17 LEU 15 HD13 0.03 -0.00 -0.27 -0.04 0.93 0.65 2tbdA17 LEU 15 HD23 0.17 -0.01 -0.19 -0.04 0.89 0.82 2tbdA17 SER 16 H -0.25 0.15 -0.79 -0.55 8.46 7.02 2tbdA17 SER 16 HA -0.10 0.15 0.62 -0.75 4.49 4.41 2tbdA17 SER 16 HB2 -0.69 0.09 0.04 -0.04 3.95 3.35 2tbdA17 SER 16 HB3 -0.40 -0.04 0.01 -0.04 3.93 3.46 2tbdA17 PHE 17 H 0.11 0.19 -0.36 -0.55 8.34 7.72 2tbdA17 PHE 17 HA -0.00 0.19 0.62 -0.75 4.62 4.68 2tbdA17 PHE 17 HB2 -0.01 -0.12 0.19 -0.04 3.15 3.17 2tbdA17 PHE 17 HB3 0.01 0.12 -0.02 -0.04 3.06 3.13 2tbdA17 PHE 17 HD2 0.02 0.07 -0.10 -0.04 7.28 7.23 2tbdA17 PHE 17 HE2 0.01 0.04 -0.05 -0.04 7.38 7.34 2tbdA17 PHE 17 HZ -0.02 0.07 -0.10 -0.04 7.32 7.24 2tbdA17 LEU 18 H 0.03 0.26 -0.10 -0.55 8.37 8.01 2tbdA17 LEU 18 HA -0.14 0.11 0.95 -0.75 4.35 4.51 2tbdA17 LEU 18 HB2 0.07 0.07 -0.03 -0.04 1.64 1.72 2tbdA17 LEU 18 HB3 -0.69 -0.15 0.10 -0.04 1.64 0.85 2tbdA17 LEU 18 HG -0.16 0.01 0.13 -0.04 1.64 1.59 2tbdA17 LEU 18 HD13 -0.12 0.05 -0.08 -0.04 0.93 0.74 2tbdA17 LEU 18 HD23 -0.39 -0.06 0.11 -0.04 0.89 0.51 2tbdA17 SER 19 H -0.38 0.29 0.24 -0.55 8.46 8.07 2tbdA17 SER 19 HA -0.24 0.22 0.73 -0.75 4.49 4.45 2tbdA17 SER 19 HB2 -0.22 0.04 -0.30 -0.04 3.95 3.42 2tbdA17 SER 19 HB3 -0.16 -0.02 -0.15 -0.04 3.93 3.55 2tbdA17 HIS 20 H -0.37 0.00 0.07 -0.55 8.41 7.57 2tbdA17 HIS 20 HA -0.02 -0.00 0.30 -0.75 4.63 4.15 2tbdA17 HIS 20 HB2 -0.01 0.18 0.01 -0.04 3.26 3.41 2tbdA17 HIS 20 HB3 -0.01 0.01 0.11 -0.04 3.20 3.27 2tbdA17 HIS 20 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.90 2tbdA17 HIS 20 HE1 0.01 0.10 -0.16 -0.04 7.75 7.65 2tbdA17 ALA 21 H -0.01 0.00 -0.33 -0.55 8.40 7.52 2tbdA17 ALA 21 HA 0.05 0.07 0.45 -0.75 4.34 4.16 2tbdA17 ALA 21 HB3 0.00 0.05 -0.13 -0.04 1.41 1.29 2tbdA17 VAL 22 H 0.06 0.19 0.04 -0.55 8.24 7.99 2tbdA17 VAL 22 HA 0.09 0.10 0.61 -0.75 4.13 4.17 2tbdA17 VAL 22 HB 0.06 -0.00 0.15 -0.04 2.12 2.28 2tbdA17 VAL 22 HG13 0.34 0.01 -0.12 -0.04 0.97 1.16 2tbdA17 VAL 22 HG23 0.10 0.02 -0.00 -0.04 0.95 1.02 2tbdA17 PHE 23 H 0.25 0.07 0.01 -0.55 8.34 8.12 2tbdA17 PHE 23 HA 0.02 0.17 0.64 -0.75 4.62 4.69 2tbdA17 PHE 23 HB2 0.02 -0.04 0.15 -0.04 3.15 3.24 2tbdA17 PHE 23 HB3 0.02 0.06 0.21 -0.04 3.06 3.31 2tbdA17 PHE 23 HD2 0.03 -0.11 -0.29 -0.04 7.28 6.87 2tbdA17 PHE 23 HE2 0.04 0.03 -0.04 -0.04 7.38 7.37 2tbdA17 PHE 23 HZ 0.04 0.03 -0.02 -0.04 7.32 7.33 2tbdA17 SER 24 H 0.09 0.27 -0.77 -0.55 8.46 7.50 2tbdA17 SER 24 HA 0.05 0.15 0.51 -0.75 4.49 4.44 2tbdA17 SER 24 HB2 0.01 0.10 -0.13 -0.04 3.95 3.89 2tbdA17 SER 24 HB3 -0.01 -0.04 -0.04 -0.04 3.93 3.80 2tbdA17 ASN 25 H 0.00 0.00 0.16 -0.55 8.53 8.15 2tbdA17 ASN 25 HA -0.01 0.24 0.91 -0.75 4.76 5.14 2tbdA17 ASN 25 HB2 -0.00 -0.05 0.07 -0.04 2.88 2.86 2tbdA17 ASN 25 HB3 -0.00 0.02 0.06 -0.04 2.79 2.82 2tbdA17 ASN 25 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.97 2tbdA17 ASN 25 HD22 0.01 0.02 -0.03 -0.04 7.74 7.71 2tbdA17 ARG 26 H -0.02 -0.14 0.10 -0.55 8.46 7.85 2tbdA17 ARG 26 HA -0.02 0.12 0.41 -0.75 4.34 4.10 2tbdA17 ARG 26 HB2 -0.04 -0.03 0.02 -0.04 1.90 1.80 2tbdA17 ARG 26 HB3 -0.05 -0.00 0.14 -0.04 1.80 1.85 2tbdA17 ARG 26 HG2 -0.02 -0.10 0.07 -0.04 1.67 1.58 2tbdA17 ARG 26 HG3 -0.03 0.04 0.04 -0.04 1.67 1.69 2tbdA17 ARG 26 HD2 -0.03 0.01 0.07 -0.04 3.22 3.23 2tbdA17 ARG 26 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 2tbdA17 THR 27 H -0.05 0.18 0.12 -0.55 8.28 7.98 2tbdA17 THR 27 HA -0.06 0.12 0.77 -0.75 4.39 4.46 2tbdA17 THR 27 HB -0.08 -0.03 -0.17 -0.04 4.32 3.99 2tbdA17 THR 27 HG23 -0.01 0.04 -0.23 -0.04 1.22 0.97 2tbdA17 LEU 28 H -0.16 0.23 0.04 -0.55 8.37 7.93 2tbdA17 LEU 28 HA -0.18 0.17 1.04 -0.75 4.35 4.62 2tbdA17 LEU 28 HB2 -0.27 -0.12 0.05 -0.04 1.64 1.27 2tbdA17 LEU 28 HB3 -0.55 0.10 0.15 -0.04 1.64 1.30 2tbdA17 LEU 28 HG -0.22 0.00 0.17 -0.04 1.64 1.56 2tbdA17 LEU 28 HD13 -0.14 -0.01 -0.12 -0.04 0.93 0.62 2tbdA17 LEU 28 HD23 -0.28 0.03 -0.10 -0.04 0.89 0.49 2tbdA17 ALA 29 H -0.16 0.19 0.19 -0.55 8.40 8.08 2tbdA17 ALA 29 HA -0.08 0.13 0.64 -0.75 4.34 4.28 2tbdA17 ALA 29 HB3 -0.13 0.06 0.12 -0.04 1.41 1.42 2tbdA17 CYS 30 H -0.20 -0.02 -0.10 -0.55 8.50 7.63 2tbdA17 CYS 30 HA -0.10 0.10 0.90 -0.75 4.58 4.72 2tbdA17 CYS 30 HB2 -0.10 -0.02 0.10 -0.04 2.97 2.91 2tbdA17 CYS 30 HB3 -0.19 0.10 0.26 -0.04 2.97 3.11 2tbdA17 PHE 31 H -0.33 0.38 0.28 -0.55 8.34 8.12 2tbdA17 PHE 31 HA -0.32 0.02 1.12 -0.75 4.62 4.68 2tbdA17 PHE 31 HB2 -2.74 0.28 0.13 -0.04 3.15 0.78 2tbdA17 PHE 31 HB3 -0.36 -0.00 0.03 -0.04 3.06 2.68 2tbdA17 PHE 31 HD2 -0.19 -0.07 -0.41 -0.04 7.28 6.57 2tbdA17 PHE 31 HE2 -0.11 -0.16 -0.06 -0.04 7.38 7.01 2tbdA17 PHE 31 HZ 0.07 0.05 -0.14 -0.04 7.32 7.25 2tbdA17 ALA 32 H 0.01 0.50 0.08 -0.55 8.40 8.44 2tbdA17 ALA 32 HA 0.24 0.12 0.90 -0.75 4.34 4.84 2tbdA17 ALA 32 HB3 0.19 -0.00 -0.19 -0.04 1.41 1.36 2tbdA17 ILE 33 H 0.52 0.51 0.10 -0.55 8.25 8.83 2tbdA17 ILE 33 HA 0.45 0.02 0.85 -0.75 4.18 4.74 2tbdA17 ILE 33 HB 0.24 0.05 0.21 -0.04 1.89 2.36 2tbdA17 ILE 33 HG12 0.64 -0.00 -0.12 -0.04 1.49 1.96 2tbdA17 ILE 33 HG13 -0.13 0.01 -0.06 -0.04 1.21 0.99 2tbdA17 ILE 33 HG23 0.10 -0.04 -0.15 -0.04 0.93 0.79 2tbdA17 ILE 33 HD13 0.24 -0.02 -0.05 -0.04 0.88 1.00 2tbdA17 TYR 34 H 0.27 0.35 0.06 -0.55 8.29 8.41 2tbdA17 TYR 34 HA -0.15 0.17 0.97 -0.75 4.56 4.80 2tbdA17 TYR 34 HB2 -2.39 -0.02 -0.13 -0.04 3.06 0.48 2tbdA17 TYR 34 HB3 -0.73 0.22 0.15 -0.04 2.98 2.58 2tbdA17 TYR 34 HD2 -0.09 0.12 -0.17 -0.04 7.15 6.97 2tbdA17 TYR 34 HE2 0.14 -0.02 -0.24 -0.04 6.85 6.68 2tbdA17 THR 35 H 0.02 0.46 0.13 -0.55 8.28 8.34 2tbdA17 THR 35 HA -0.70 0.09 0.45 -0.75 4.39 3.47 2tbdA17 THR 35 HB -0.66 -0.12 0.11 -0.04 4.32 3.62 2tbdA17 THR 35 HG23 -0.08 0.01 -0.41 -0.04 1.22 0.70 2tbdA17 THR 36 H -1.11 0.20 0.08 -0.55 8.28 6.90 2tbdA17 THR 36 HA 0.06 0.04 0.44 -0.75 4.39 4.17 2tbdA17 THR 36 HB -0.00 -0.04 0.05 -0.04 4.32 4.28 2tbdA17 THR 36 HG23 -0.13 0.05 0.10 -0.04 1.22 1.20 2tbdA17 LYS 37 H 0.10 0.20 0.22 -0.55 8.42 8.40 2tbdA17 LYS 37 HA 0.04 0.10 0.45 -0.75 4.32 4.16 2tbdA17 LYS 37 HB2 0.02 0.08 -0.00 -0.04 1.87 1.92 2tbdA17 LYS 37 HB3 0.06 0.09 0.11 -0.04 1.79 2.01 2tbdA17 LYS 37 HG2 0.06 -0.21 0.23 -0.04 1.46 1.49 2tbdA17 LYS 37 HG3 0.02 0.10 0.06 -0.04 1.46 1.60 2tbdA17 LYS 37 HD2 0.07 0.06 0.01 -0.04 1.69 1.79 2tbdA17 LYS 37 HD3 0.11 0.01 0.07 -0.04 1.68 1.83 2tbdA17 LYS 37 HE2 0.06 0.03 0.02 -0.04 2.99 3.06 2tbdA17 LYS 37 HE3 0.03 -0.00 0.01 -0.04 2.99 2.98 2tbdA17 GLU 38 H 0.00 0.15 -0.04 -0.55 8.60 8.16 2tbdA17 GLU 38 HA -0.08 0.07 0.29 -0.75 4.29 3.81 2tbdA17 GLU 38 HB2 -0.03 -0.05 0.07 -0.04 2.09 2.04 2tbdA17 GLU 38 HB3 -0.17 0.06 -0.12 -0.04 1.99 1.72 2tbdA17 GLU 38 HG2 -0.11 0.01 0.06 -0.04 2.34 2.26 2tbdA17 GLU 38 HG3 -0.05 0.01 0.03 -0.04 2.34 2.29 2tbdA17 LYS 39 H -0.03 0.04 -1.09 -0.55 8.42 6.79 2tbdA17 LYS 39 HA 0.04 0.09 0.47 -0.75 4.32 4.17 2tbdA17 LYS 39 HB2 0.03 -0.12 0.00 -0.04 1.87 1.75 2tbdA17 LYS 39 HB3 -0.06 0.10 -0.07 -0.04 1.79 1.72 2tbdA17 LYS 39 HG2 -0.00 -0.07 -0.11 -0.04 1.46 1.24 2tbdA17 LYS 39 HG3 0.33 0.02 0.10 -0.04 1.46 1.86 2tbdA17 LYS 39 HD2 -0.10 -0.12 0.05 -0.04 1.69 1.48 2tbdA17 LYS 39 HD3 -0.28 -0.05 0.12 -0.04 1.68 1.42 2tbdA17 LYS 39 HE2 -0.21 -0.01 -0.03 -0.04 2.99 2.70 2tbdA17 LYS 39 HE3 0.13 0.07 0.18 -0.04 2.99 3.33 2tbdA17 ALA 40 H -0.00 0.45 0.05 -0.55 8.40 8.35 2tbdA17 ALA 40 HA 0.04 -0.00 0.33 -0.75 4.34 3.95 2tbdA17 ALA 40 HB3 0.06 -0.00 -0.01 -0.04 1.41 1.42 2tbdA17 ALA 41 H -0.02 0.50 -0.31 -0.55 8.40 8.03 2tbdA17 ALA 41 HA -0.04 0.00 0.30 -0.75 4.34 3.85 2tbdA17 ALA 41 HB3 -0.07 0.02 -0.03 -0.04 1.41 1.29 2tbdA17 LEU 42 H -0.06 0.35 -0.42 -0.55 8.37 7.69 2tbdA17 LEU 42 HA -0.02 0.05 0.48 -0.75 4.35 4.11 2tbdA17 LEU 42 HB2 -0.08 0.16 0.25 -0.04 1.64 1.93 2tbdA17 LEU 42 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 2tbdA17 LEU 42 HG -0.13 -0.04 -0.00 -0.04 1.64 1.43 2tbdA17 LEU 42 HD13 -0.55 0.06 0.05 -0.04 0.93 0.45 2tbdA17 LEU 42 HD23 -0.10 -0.01 -0.01 -0.04 0.89 0.72 2tbdA17 LEU 43 H 0.04 0.53 0.07 -0.55 8.37 8.46 2tbdA17 LEU 43 HA 0.08 -0.05 0.33 -0.75 4.35 3.96 2tbdA17 LEU 43 HB2 -0.06 0.06 -0.01 -0.04 1.64 1.59 2tbdA17 LEU 43 HB3 -0.18 -0.06 0.06 -0.04 1.64 1.42 2tbdA17 LEU 43 HG 0.04 0.36 0.06 -0.04 1.64 2.05 2tbdA17 LEU 43 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2tbdA17 LEU 43 HD23 0.15 -0.02 0.02 -0.04 0.89 1.00 2tbdA17 TYR 44 H 0.12 0.35 -0.98 -0.55 8.29 7.23 2tbdA17 TYR 44 HA -0.06 -0.01 0.31 -0.75 4.56 4.05 2tbdA17 TYR 44 HB2 -0.03 0.15 0.07 -0.04 3.06 3.21 2tbdA17 TYR 44 HB3 -0.02 0.00 0.16 -0.04 2.98 3.08 2tbdA17 TYR 44 HD2 -0.01 0.01 -0.17 -0.04 7.15 6.94 2tbdA17 TYR 44 HE2 0.02 0.01 -0.21 -0.04 6.85 6.63 2tbdA17 LYS 45 H 0.18 0.36 0.06 -0.55 8.42 8.46 2tbdA17 LYS 45 HA 0.07 0.04 0.38 -0.75 4.32 4.05 2tbdA17 LYS 45 HB2 0.06 0.06 0.09 -0.04 1.87 2.03 2tbdA17 LYS 45 HB3 0.05 -0.02 0.10 -0.04 1.79 1.88 2tbdA17 LYS 45 HG2 0.16 -0.00 0.10 -0.04 1.46 1.68 2tbdA17 LYS 45 HG3 0.06 -0.01 0.05 -0.04 1.46 1.51 2tbdA17 LYS 45 HD2 0.07 0.00 0.03 -0.04 1.69 1.75 2tbdA17 LYS 45 HD3 0.15 0.01 -0.02 -0.04 1.68 1.78 2tbdA17 LYS 45 HE2 0.11 0.01 -0.02 -0.04 2.99 3.06 2tbdA17 LYS 45 HE3 0.17 -0.02 -0.02 -0.04 2.99 3.07 2tbdA17 LYS 46 H 0.04 0.28 -0.91 -0.55 8.42 7.28 2tbdA17 LYS 46 HA 0.09 0.11 0.54 -0.75 4.32 4.31 2tbdA17 LYS 46 HB2 0.17 -0.12 0.17 -0.04 1.87 2.05 2tbdA17 LYS 46 HB3 0.31 -0.02 -0.02 -0.04 1.79 2.02 2tbdA17 LYS 46 HG2 0.06 0.11 -0.14 -0.04 1.46 1.45 2tbdA17 LYS 46 HG3 0.10 -0.14 -0.49 -0.04 1.46 0.88 2tbdA17 LYS 46 HD2 0.04 -0.01 -0.09 -0.04 1.69 1.59 2tbdA17 LYS 46 HD3 0.05 0.01 -0.08 -0.04 1.68 1.61 2tbdA17 LYS 46 HE2 0.02 0.01 -0.09 -0.04 2.99 2.89 2tbdA17 LYS 46 HE3 0.03 -0.04 -0.09 -0.04 2.99 2.85 2tbdA17 ILE 47 H -0.09 0.43 0.17 -0.55 8.25 8.22 2tbdA17 ILE 47 HA -0.06 -0.05 0.43 -0.75 4.18 3.76 2tbdA17 ILE 47 HB -0.54 0.21 0.11 -0.04 1.89 1.63 2tbdA17 ILE 47 HG12 -2.01 -0.03 0.02 -0.04 1.49 -0.57 2tbdA17 ILE 47 HG13 -1.36 0.01 0.04 -0.04 1.21 -0.14 2tbdA17 ILE 47 HG23 -0.25 -0.02 -0.06 -0.04 0.93 0.56 2tbdA17 ILE 47 HD13 -1.35 0.00 -0.05 -0.04 0.88 -0.56 2tbdA17 MET 48 H -0.09 0.33 -0.88 -0.55 8.47 7.29 2tbdA17 MET 48 HA -0.11 -0.06 0.37 -0.75 4.52 3.98 2tbdA17 MET 48 HB2 -0.23 0.12 0.09 -0.04 2.15 2.08 2tbdA17 MET 48 HB3 -0.05 0.03 -0.00 -0.04 2.03 1.97 2tbdA17 MET 48 HG2 -0.02 0.00 -0.03 -0.04 2.63 2.54 2tbdA17 MET 48 HG3 -0.07 -0.03 0.11 -0.04 2.56 2.53 2tbdA17 MET 48 HE3 -0.21 -0.01 -0.07 -0.04 2.10 1.76 2tbdA17 GLU 49 H 0.01 0.30 -0.59 -0.55 8.60 7.77 2tbdA17 GLU 49 HA -0.01 0.20 0.91 -0.75 4.29 4.62 2tbdA17 GLU 49 HB2 0.01 0.11 0.06 -0.04 2.09 2.24 2tbdA17 GLU 49 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.95 2tbdA17 GLU 49 HG2 -0.00 0.09 -0.13 -0.04 2.34 2.26 2tbdA17 GLU 49 HG3 0.01 0.10 -0.18 -0.04 2.34 2.22 2tbdA17 LYS 50 H 0.04 0.09 0.09 -0.55 8.42 8.08 2tbdA17 LYS 50 HA -0.14 0.16 0.66 -0.75 4.32 4.25 2tbdA17 LYS 50 HB2 0.17 0.03 0.05 -0.04 1.87 2.08 2tbdA17 LYS 50 HB3 0.17 -0.04 0.04 -0.04 1.79 1.93 2tbdA17 LYS 50 HG2 -0.74 -0.00 -0.00 -0.04 1.46 0.67 2tbdA17 LYS 50 HG3 -0.17 0.03 0.08 -0.04 1.46 1.36 2tbdA17 LYS 50 HD2 0.62 -0.04 -0.04 -0.04 1.69 2.19 2tbdA17 LYS 50 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2tbdA17 LYS 50 HE2 0.07 0.03 -0.03 -0.04 2.99 3.02 2tbdA17 LYS 50 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.87 2tbdA17 TYR 51 H 0.06 0.26 0.01 -0.55 8.29 8.07 2tbdA17 TYR 51 HA -0.03 0.20 0.80 -0.75 4.56 4.78 2tbdA17 TYR 51 HB2 -0.10 0.03 0.02 -0.04 3.06 2.97 2tbdA17 TYR 51 HB3 -0.07 -0.01 0.11 -0.04 2.98 2.97 2tbdA17 TYR 51 HD2 -0.35 -0.03 -0.06 -0.04 7.15 6.67 2tbdA17 TYR 51 HE2 -0.26 -0.03 -0.09 -0.04 6.85 6.43 2tbdA17 SER 52 H 0.02 -0.02 -0.30 -0.55 8.46 7.61 2tbdA17 SER 52 HA 0.00 0.18 0.23 -0.75 4.49 4.14 2tbdA17 SER 52 HB2 0.03 0.08 -0.08 -0.04 3.95 3.94 2tbdA17 SER 52 HB3 0.01 0.00 0.08 -0.04 3.93 3.98 2tbdA17 VAL 53 H 0.03 0.05 -0.33 -0.55 8.24 7.43 2tbdA17 VAL 53 HA 0.05 0.27 0.24 -0.75 4.13 3.93 2tbdA17 VAL 53 HB -0.01 -0.17 -0.27 -0.04 2.12 1.62 2tbdA17 VAL 53 HG13 0.10 0.01 -0.09 -0.04 0.97 0.95 2tbdA17 VAL 53 HG23 -0.11 0.00 -0.09 -0.04 0.95 0.71 2tbdA17 THR 54 H 0.02 0.12 -0.14 -0.55 8.28 7.74 2tbdA17 THR 54 HA 0.03 0.16 0.41 -0.75 4.39 4.23 2tbdA17 THR 54 HB 0.02 -0.15 0.01 -0.04 4.32 4.16 2tbdA17 THR 54 HG23 -0.02 0.01 0.02 -0.04 1.22 1.19 2tbdA17 PHE 55 H 0.06 -0.04 -0.49 -0.55 8.34 7.31 2tbdA17 PHE 55 HA -0.02 0.11 0.34 -0.75 4.62 4.30 2tbdA17 PHE 55 HB2 -0.10 0.25 -0.13 -0.04 3.15 3.13 2tbdA17 PHE 55 HB3 -0.08 -0.14 -0.20 -0.04 3.06 2.60 2tbdA17 PHE 55 HD2 0.00 -0.06 -0.17 -0.04 7.28 7.01 2tbdA17 PHE 55 HE2 0.06 -0.04 -0.16 -0.04 7.38 7.20 2tbdA17 PHE 55 HZ 0.51 0.05 -0.07 -0.04 7.32 7.77 2tbdA17 ILE 56 H 0.23 0.17 0.04 -0.55 8.25 8.14 2tbdA17 ILE 56 HA -0.28 0.43 0.94 -0.75 4.18 4.52 2tbdA17 ILE 56 HB -0.16 -0.02 -0.06 -0.04 1.89 1.61 2tbdA17 ILE 56 HG12 -0.01 -0.13 -0.31 -0.04 1.49 0.99 2tbdA17 ILE 56 HG13 -0.02 0.33 -0.00 -0.04 1.21 1.48 2tbdA17 ILE 56 HG23 -0.48 -0.01 0.06 -0.04 0.93 0.46 2tbdA17 ILE 56 HD13 -0.67 -0.03 -0.10 -0.04 0.88 0.04 2tbdA17 SER 57 H -0.11 0.31 0.17 -0.55 8.46 8.28 2tbdA17 SER 57 HA 0.23 0.13 1.12 -0.75 4.49 5.22 2tbdA17 SER 57 HB2 0.05 0.13 0.01 -0.04 3.95 4.11 2tbdA17 SER 57 HB3 0.70 -0.05 0.05 -0.04 3.93 4.59 2tbdA17 ARG 58 H -0.03 0.29 0.15 -0.55 8.46 8.32 2tbdA17 ARG 58 HA 0.05 0.14 0.76 -0.75 4.34 4.53 2tbdA17 ARG 58 HB2 -0.06 0.01 0.03 -0.04 1.90 1.84 2tbdA17 ARG 58 HB3 -0.10 -0.10 0.12 -0.04 1.80 1.68 2tbdA17 ARG 58 HG2 0.01 0.07 -0.06 -0.04 1.67 1.65 2tbdA17 ARG 58 HG3 0.06 -0.03 -0.08 -0.04 1.67 1.58 2tbdA17 ARG 58 HD2 0.00 -0.13 -0.21 -0.04 3.22 2.84 2tbdA17 ARG 58 HD3 -0.09 0.04 -0.16 -0.04 3.22 2.97 2tbdA17 HIS 59 H 0.12 0.34 0.35 -0.55 8.41 8.68 2tbdA17 HIS 59 HA 0.04 0.08 0.95 -0.75 4.63 4.95 2tbdA17 HIS 59 HB2 -0.01 -0.11 0.10 -0.04 3.26 3.21 2tbdA17 HIS 59 HB3 0.01 0.38 0.26 -0.04 3.20 3.81 2tbdA17 HIS 59 HD2 -0.00 0.09 0.05 -0.04 6.97 7.06 2tbdA17 HIS 59 HE1 0.08 -0.05 -0.11 -0.04 7.75 7.62 2tbdA17 ASN 60 H 0.17 0.64 0.17 -0.55 8.53 8.97 2tbdA17 ASN 60 HA 0.11 0.03 0.95 -0.75 4.76 5.10 2tbdA17 ASN 60 HB2 0.01 0.04 0.03 -0.04 2.88 2.93 2tbdA17 ASN 60 HB3 0.03 -0.00 -0.03 -0.04 2.79 2.74 2tbdA17 ASN 60 HD21 0.03 -0.01 -0.13 -0.04 7.03 6.87 2tbdA17 ASN 60 HD22 0.02 0.02 -0.21 -0.04 7.74 7.52 2tbdA17 SER 61 H 0.09 0.41 0.17 -0.55 8.46 8.59 2tbdA17 SER 61 HA -0.19 0.28 0.93 -0.75 4.49 4.75 2tbdA17 SER 61 HB2 0.28 -0.08 0.13 -0.04 3.95 4.24 2tbdA17 SER 61 HB3 0.40 0.06 -0.03 -0.04 3.93 4.33 2tbdA17 TYR 62 H 0.17 -0.09 0.19 -0.55 8.29 8.01 2tbdA17 TYR 62 HA -0.03 0.28 0.85 -0.75 4.56 4.91 2tbdA17 TYR 62 HB2 -0.03 -0.09 0.09 -0.04 3.06 3.00 2tbdA17 TYR 62 HB3 -0.05 0.06 0.06 -0.04 2.98 3.01 2tbdA17 TYR 62 HD2 -0.04 -0.03 0.01 -0.04 7.15 7.05 2tbdA17 TYR 62 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.76 2tbdA17 ASN 63 H 0.22 -0.02 0.22 -0.55 8.53 8.40 2tbdA17 ASN 63 HA -0.12 0.22 0.79 -0.75 4.76 4.90 2tbdA17 ASN 63 HB2 -0.19 -0.04 0.07 -0.04 2.88 2.67 2tbdA17 ASN 63 HB3 -0.37 0.09 0.08 -0.04 2.79 2.55 2tbdA17 ASN 63 HD21 -0.06 0.03 -0.00 -0.04 7.03 6.95 2tbdA17 ASN 63 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.64 2tbdA17 HIS 64 H 0.24 -0.07 0.09 -0.55 8.41 8.13 2tbdA17 HIS 64 HA 0.17 0.16 0.65 -0.75 4.63 4.85 2tbdA17 HIS 64 HB2 0.31 0.06 -0.18 -0.04 3.26 3.41 2tbdA17 HIS 64 HB3 0.20 -0.11 -0.36 -0.04 3.20 2.88 2tbdA17 HIS 64 HD2 0.19 -0.04 0.16 -0.04 6.97 7.23 2tbdA17 HIS 64 HE1 -0.53 0.03 -0.00 -0.04 7.75 7.20 2tbdA17 ASN 65 H 0.27 0.20 0.05 -0.55 8.53 8.51 2tbdA17 ASN 65 HA 0.19 0.11 0.94 -0.75 4.76 5.24 2tbdA17 ASN 65 HB2 0.11 -0.08 0.03 -0.04 2.88 2.89 2tbdA17 ASN 65 HB3 0.11 0.03 0.19 -0.04 2.79 3.08 2tbdA17 ASN 65 HD21 0.15 -0.29 -0.75 -0.04 7.03 6.11 2tbdA17 ASN 65 HD22 0.08 0.07 -0.13 -0.04 7.74 7.72 2tbdA17 ILE 66 H 0.17 0.40 0.13 -0.55 8.25 8.40 2tbdA17 ILE 66 HA 0.22 0.13 0.96 -0.75 4.18 4.73 2tbdA17 ILE 66 HB 0.10 -0.02 0.03 -0.04 1.89 1.96 2tbdA17 ILE 66 HG12 -0.11 -0.01 -0.09 -0.04 1.49 1.23 2tbdA17 ILE 66 HG13 0.17 0.08 -0.01 -0.04 1.21 1.40 2tbdA17 ILE 66 HG23 0.24 0.05 -0.16 -0.04 0.93 1.02 2tbdA17 ILE 66 HD13 0.11 -0.02 -0.34 -0.04 0.88 0.58 2tbdA17 LEU 67 H 0.21 0.18 -0.02 -0.55 8.37 8.20 2tbdA17 LEU 67 HA 0.21 0.18 0.80 -0.75 4.35 4.79 2tbdA17 LEU 67 HB2 0.12 -0.08 0.00 -0.04 1.64 1.64 2tbdA17 LEU 67 HB3 0.12 -0.08 0.10 -0.04 1.64 1.74 2tbdA17 LEU 67 HG 0.15 0.22 -0.45 -0.04 1.64 1.51 2tbdA17 LEU 67 HD13 0.19 -0.02 -0.19 -0.04 0.93 0.88 2tbdA17 LEU 67 HD23 -0.16 -0.02 -0.18 -0.04 0.89 0.49 2tbdA17 PHE 68 H 0.37 0.67 0.31 -0.55 8.34 9.14 2tbdA17 PHE 68 HA 0.16 0.00 0.62 -0.75 4.62 4.65 2tbdA17 PHE 68 HB2 0.18 0.20 0.23 -0.04 3.15 3.72 2tbdA17 PHE 68 HB3 -0.25 -0.09 0.02 -0.04 3.06 2.69 2tbdA17 PHE 68 HD2 0.15 -0.05 -0.06 -0.04 7.28 7.29 2tbdA17 PHE 68 HE2 0.11 0.01 -0.12 -0.04 7.38 7.34 2tbdA17 PHE 68 HZ -0.08 -0.08 -0.15 -0.04 7.32 6.97 2tbdA17 PHE 69 H -0.33 0.41 0.26 -0.55 8.34 8.13 2tbdA17 PHE 69 HA -0.26 0.33 0.69 -0.75 4.62 4.62 2tbdA17 PHE 69 HB2 -0.22 -0.01 0.03 -0.04 3.15 2.91 2tbdA17 PHE 69 HB3 -0.14 0.07 -0.45 -0.04 3.06 2.49 2tbdA17 PHE 69 HD2 -0.19 0.08 -0.17 -0.04 7.28 6.96 2tbdA17 PHE 69 HE2 -0.49 -0.03 -0.17 -0.04 7.38 6.65 2tbdA17 PHE 69 HZ -0.27 -0.04 -0.11 -0.04 7.32 6.86 2tbdA17 LEU 70 H -0.15 0.24 0.21 -0.55 8.37 8.12 2tbdA17 LEU 70 HA -0.29 0.00 0.93 -0.75 4.35 4.23 2tbdA17 LEU 70 HB2 -0.03 -0.10 0.10 -0.04 1.64 1.57 2tbdA17 LEU 70 HB3 -0.04 0.08 0.23 -0.04 1.64 1.86 2tbdA17 LEU 70 HG -0.22 -0.06 -0.04 -0.04 1.64 1.28 2tbdA17 LEU 70 HD13 0.12 0.00 -0.12 -0.04 0.93 0.89 2tbdA17 LEU 70 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2tbdA17 THR 71 H -0.03 0.31 0.34 -0.55 8.28 8.35 2tbdA17 THR 71 HA 0.07 0.15 0.72 -0.75 4.39 4.57 2tbdA17 THR 71 HB 0.51 -0.02 0.02 -0.04 4.32 4.79 2tbdA17 THR 71 HG23 -0.63 0.04 -0.24 -0.04 1.22 0.35 2tbdA17 PRO 72 HA 0.10 0.08 0.52 -0.51 4.44 4.62 2tbdA17 PRO 72 HB2 0.17 -0.09 0.17 -0.04 2.28 2.49 2tbdA17 PRO 72 HB3 0.10 0.07 0.10 -0.04 2.02 2.25 2tbdA17 PRO 72 HG2 0.33 -0.11 0.13 -0.04 2.03 2.34 2tbdA17 PRO 72 HG3 0.13 0.20 0.02 -0.04 2.03 2.34 2tbdA17 PRO 72 HD2 0.35 0.01 0.18 -0.04 3.68 4.18 2tbdA17 PRO 72 HD3 0.17 0.40 0.18 -0.04 3.65 4.36 2tbdA17 HIS 73 H 0.47 0.08 0.09 -0.55 8.41 8.50 2tbdA17 HIS 73 HA 0.09 0.04 0.32 -0.75 4.63 4.33 2tbdA17 HIS 73 HB2 0.12 -0.06 0.18 -0.04 3.26 3.46 2tbdA17 HIS 73 HB3 0.10 0.01 0.14 -0.04 3.20 3.41 2tbdA17 HIS 73 HD2 0.21 0.02 0.01 -0.04 6.97 7.17 2tbdA17 HIS 73 HE1 -0.35 0.03 -0.08 -0.04 7.75 7.30 2tbdA17 ARG 74 H 0.11 0.09 0.12 -0.55 8.46 8.23 2tbdA17 ARG 74 HA -0.53 0.20 0.75 -0.75 4.34 4.00 2tbdA17 ARG 74 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.90 2tbdA17 ARG 74 HB3 -0.11 -0.07 -0.11 -0.04 1.80 1.47 2tbdA17 ARG 74 HG2 -0.10 0.17 -0.22 -0.04 1.67 1.47 2tbdA17 ARG 74 HG3 -0.02 -0.01 -0.04 -0.04 1.67 1.57 2tbdA17 ARG 74 HD2 -0.06 -0.05 -0.05 -0.04 3.22 3.01 2tbdA17 ARG 74 HD3 -0.09 -0.01 -0.05 -0.04 3.22 3.04 2tbdA17 HIS 75 H -0.57 0.27 -0.12 -0.55 8.41 7.44 2tbdA17 HIS 75 HA 0.05 0.10 0.64 -0.75 4.63 4.66 2tbdA17 HIS 75 HB2 0.22 -0.00 -0.19 -0.04 3.26 3.24 2tbdA17 HIS 75 HB3 0.14 0.04 -0.02 -0.04 3.20 3.32 2tbdA17 HIS 75 HD2 -0.40 -0.01 -0.13 -0.04 6.97 6.39 2tbdA17 HIS 75 HE1 -0.77 -0.08 -0.62 -0.04 7.75 6.24 2tbdA17 ARG 76 H 0.13 0.18 0.14 -0.55 8.46 8.35 2tbdA17 ARG 76 HA -0.03 0.01 0.56 -0.75 4.34 4.13 2tbdA17 ARG 76 HB2 0.05 0.03 0.22 -0.04 1.90 2.16 2tbdA17 ARG 76 HB3 0.02 -0.18 0.11 -0.04 1.80 1.70 2tbdA17 ARG 76 HG2 -0.01 0.05 0.07 -0.04 1.67 1.74 2tbdA17 ARG 76 HG3 -0.01 0.06 0.03 -0.04 1.67 1.71 2tbdA17 ARG 76 HD2 -0.02 0.08 -0.42 -0.04 3.22 2.82 2tbdA17 ARG 76 HD3 -0.02 -0.07 -0.01 -0.04 3.22 3.08 2tbdA17 VAL 77 H -0.17 0.17 0.28 -0.55 8.24 7.97 2tbdA17 VAL 77 HA 0.01 0.12 0.39 -0.75 4.13 3.90 2tbdA17 VAL 77 HB -0.33 -0.01 0.17 -0.04 2.12 1.92 2tbdA17 VAL 77 HG13 -0.10 -0.01 -0.31 -0.04 0.97 0.51 2tbdA17 VAL 77 HG23 -1.75 0.06 0.07 -0.04 0.95 -0.71 2tbdA17 SER 78 H 0.03 0.01 -0.53 -0.55 8.46 7.42 2tbdA17 SER 78 HA 0.18 0.07 0.49 -0.75 4.49 4.47 2tbdA17 SER 78 HB2 0.20 -0.06 -0.12 -0.04 3.95 3.92 2tbdA17 SER 78 HB3 0.02 0.05 0.21 -0.04 3.93 4.18 2tbdA17 ALA 79 H 0.11 0.16 -0.24 -0.55 8.40 7.88 2tbdA17 ALA 79 HA 0.09 0.10 0.41 -0.75 4.34 4.18 2tbdA17 ALA 79 HB3 0.15 -0.00 0.10 -0.04 1.41 1.62 2tbdA17 ILE 80 H 0.31 0.42 -0.10 -0.55 8.25 8.33 2tbdA17 ILE 80 HA 0.23 0.04 0.41 -0.75 4.18 4.11 2tbdA17 ILE 80 HB 0.49 0.08 -0.05 -0.04 1.89 2.37 2tbdA17 ILE 80 HG12 0.10 -0.04 -0.08 -0.04 1.49 1.43 2tbdA17 ILE 80 HG13 0.39 0.10 -0.10 -0.04 1.21 1.55 2tbdA17 ILE 80 HG23 -0.26 -0.00 -0.04 -0.04 0.93 0.58 2tbdA17 ILE 80 HD13 -1.52 0.02 -0.10 -0.04 0.88 -0.77 2tbdA17 ASN 81 H 0.24 0.23 -0.82 -0.55 8.53 7.63 2tbdA17 ASN 81 HA 0.22 -0.07 0.27 -0.75 4.76 4.43 2tbdA17 ASN 81 HB2 0.20 0.09 0.09 -0.04 2.88 3.21 2tbdA17 ASN 81 HB3 0.20 0.29 0.12 -0.04 2.79 3.35 2tbdA17 ASN 81 HD21 0.15 -0.01 0.03 -0.04 7.03 7.16 2tbdA17 ASN 81 HD22 0.18 0.05 -0.10 -0.04 7.74 7.84 2tbdA17 ASN 82 H 0.17 0.41 -0.71 -0.55 8.53 7.85 2tbdA17 ASN 82 HA 0.10 0.04 0.45 -0.75 4.76 4.60 2tbdA17 ASN 82 HB2 0.10 -0.00 0.08 -0.04 2.88 3.02 2tbdA17 ASN 82 HB3 0.11 0.22 0.14 -0.04 2.79 3.22 2tbdA17 ASN 82 HD21 0.05 0.00 -0.03 -0.04 7.03 7.01 2tbdA17 ASN 82 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.65 2tbdA17 TYR 83 H 0.23 0.18 -0.14 -0.55 8.29 8.02 2tbdA17 TYR 83 HA 0.04 0.02 0.32 -0.75 4.56 4.19 2tbdA17 TYR 83 HB2 0.08 -0.05 0.16 -0.04 3.06 3.21 2tbdA17 TYR 83 HB3 -0.01 0.11 0.18 -0.04 2.98 3.22 2tbdA17 TYR 83 HD2 0.12 0.03 -0.39 -0.04 7.15 6.87 2tbdA17 TYR 83 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.74 2tbdA17 ALA 84 H 0.24 0.41 -0.24 -0.55 8.40 8.26 2tbdA17 ALA 84 HA 0.20 0.02 0.42 -0.75 4.34 4.23 2tbdA17 ALA 84 HB3 0.08 0.00 -0.01 -0.04 1.41 1.44 2tbdA17 GLN 85 H 0.10 0.25 -0.50 -0.55 8.47 7.78 2tbdA17 GLN 85 HA 0.00 -0.01 0.37 -0.75 4.36 3.97 2tbdA17 GLN 85 HB2 0.08 0.19 0.23 -0.04 2.15 2.60 2tbdA17 GLN 85 HB3 0.05 0.02 0.06 -0.04 2.02 2.10 2tbdA17 GLN 85 HG2 0.04 -0.04 0.03 -0.04 2.40 2.39 2tbdA17 GLN 85 HG3 0.01 -0.01 0.14 -0.04 2.39 2.49 2tbdA17 GLN 85 HE21 0.10 -0.04 -0.01 -0.04 6.97 6.97 2tbdA17 GLN 85 HE22 0.10 -0.02 -0.04 -0.04 7.69 7.69 2tbdA17 LYS 86 H 0.01 0.45 -0.61 -0.55 8.42 7.71 2tbdA17 LYS 86 HA -0.03 0.05 0.55 -0.75 4.32 4.14 2tbdA17 LYS 86 HB2 -0.08 0.01 0.04 -0.04 1.87 1.81 2tbdA17 LYS 86 HB3 -0.14 0.08 0.04 -0.04 1.79 1.73 2tbdA17 LYS 86 HG2 -0.06 -0.03 0.04 -0.04 1.46 1.37 2tbdA17 LYS 86 HG3 -0.05 -0.02 0.06 -0.04 1.46 1.40 2tbdA17 LYS 86 HD2 -0.08 -0.04 -0.01 -0.04 1.69 1.52 2tbdA17 LYS 86 HD3 -0.15 0.01 -0.02 -0.04 1.68 1.47 2tbdA17 LYS 86 HE2 -0.20 -0.01 -0.04 -0.04 2.99 2.70 2tbdA17 LYS 86 HE3 -0.10 0.00 -0.07 -0.04 2.99 2.79 2tbdA17 LEU 87 H 0.00 0.35 -0.39 -0.55 8.37 7.79 2tbdA17 LEU 87 HA 0.07 0.14 0.72 -0.75 4.35 4.52 2tbdA17 LEU 87 HB2 0.14 0.05 0.20 -0.04 1.64 2.00 2tbdA17 LEU 87 HB3 0.34 -0.09 0.17 -0.04 1.64 2.02 2tbdA17 LEU 87 HG 0.02 0.05 -0.19 -0.04 1.64 1.49 2tbdA17 LEU 87 HD13 0.02 -0.03 0.03 -0.04 0.93 0.92 2tbdA17 LEU 87 HD23 0.11 -0.03 -0.07 -0.04 0.89 0.86 2tbdA17 CYS 88 H -0.12 0.35 -0.67 -0.55 8.50 7.51 2tbdA17 CYS 88 HA -0.63 0.11 0.90 -0.75 4.58 4.20 2tbdA17 CYS 88 HB2 -0.15 0.05 -0.03 -0.04 2.97 2.80 2tbdA17 CYS 88 HB3 -0.14 0.04 0.19 -0.04 2.97 3.02 2tbdA17 THR 89 H -1.31 0.12 -0.05 -0.55 8.28 6.49 2tbdA17 THR 89 HA -0.14 0.21 0.70 -0.75 4.39 4.40 2tbdA17 THR 89 HB 0.02 0.00 0.12 -0.04 4.32 4.42 2tbdA17 THR 89 HG23 -0.04 -0.01 -0.34 -0.04 1.22 0.79 2tbdA17 PHE 90 H -1.15 -0.01 0.13 -0.55 8.34 6.75 2tbdA17 PHE 90 HA -0.02 0.24 0.93 -0.75 4.62 5.03 2tbdA17 PHE 90 HB2 -0.04 -0.05 -0.06 -0.04 3.15 2.97 2tbdA17 PHE 90 HB3 -0.02 0.06 0.00 -0.04 3.06 3.06 2tbdA17 PHE 90 HD2 -0.06 0.01 -0.19 -0.04 7.28 6.99 2tbdA17 PHE 90 HE2 -0.07 -0.03 -0.02 -0.04 7.38 7.22 2tbdA17 PHE 90 HZ -0.05 0.06 0.15 -0.04 7.32 7.45 2tbdA17 SER 91 H -0.46 0.08 0.20 -0.55 8.46 7.73 2tbdA17 SER 91 HA 0.01 0.22 0.73 -0.75 4.49 4.70 2tbdA17 SER 91 HB2 0.10 -0.06 -0.15 -0.04 3.95 3.80 2tbdA17 SER 91 HB3 -0.16 0.02 0.10 -0.04 3.93 3.85 2tbdA17 PHE 92 H 0.23 0.05 0.14 -0.55 8.34 8.21 2tbdA17 PHE 92 HA -0.11 0.16 0.41 -0.75 4.62 4.32 2tbdA17 PHE 92 HB2 -0.08 0.04 0.14 -0.04 3.15 3.21 2tbdA17 PHE 92 HB3 -0.09 0.02 0.14 -0.04 3.06 3.09 2tbdA17 PHE 92 HD2 -0.22 0.02 -0.03 -0.04 7.28 7.00 2tbdA17 PHE 92 HE2 -1.38 0.10 -0.03 -0.04 7.38 6.02 2tbdA17 PHE 92 HZ -0.58 -0.02 -0.17 -0.04 7.32 6.50 2tbdA17 LEU 93 H 0.15 0.22 0.09 -0.55 8.37 8.29 2tbdA17 LEU 93 HA -0.53 -0.03 0.58 -0.75 4.35 3.61 2tbdA17 LEU 93 HB2 -0.23 0.18 -0.17 -0.04 1.64 1.37 2tbdA17 LEU 93 HB3 -0.08 0.01 0.01 -0.04 1.64 1.54 2tbdA17 LEU 93 HG -0.04 -0.09 -0.27 -0.04 1.64 1.19 2tbdA17 LEU 93 HD13 -0.06 0.05 -0.11 -0.04 0.93 0.77 2tbdA17 LEU 93 HD23 0.03 -0.02 -0.27 -0.04 0.89 0.59 2tbdA17 ILE 94 H -0.14 0.28 0.10 -0.55 8.25 7.94 2tbdA17 ILE 94 HA 0.18 0.21 0.98 -0.75 4.18 4.80 2tbdA17 ILE 94 HB 0.05 0.25 0.23 -0.04 1.89 2.39 2tbdA17 ILE 94 HG12 0.21 0.08 -0.13 -0.04 1.49 1.61 2tbdA17 ILE 94 HG13 0.41 -0.17 -0.49 -0.04 1.21 0.91 2tbdA17 ILE 94 HG23 0.45 0.00 -0.07 -0.04 0.93 1.27 2tbdA17 ILE 94 HD13 -0.06 -0.02 -0.19 -0.04 0.88 0.56 2tbdA17 CYS 95 H 0.16 0.21 -0.05 -0.55 8.50 8.27 2tbdA17 CYS 95 HA 0.33 -0.06 0.72 -0.75 4.58 4.82 2tbdA17 CYS 95 HB2 0.16 -0.04 0.04 -0.04 2.97 3.08 2tbdA17 CYS 95 HB3 0.18 0.07 0.11 -0.04 2.97 3.29 2tbdA17 LYS 96 H 0.34 0.37 0.29 -0.55 8.42 8.87 2tbdA17 LYS 96 HA 0.11 0.07 0.53 -0.75 4.32 4.28 2tbdA17 LYS 96 HB2 0.21 0.07 -0.19 -0.04 1.87 1.92 2tbdA17 LYS 96 HB3 -0.18 -0.05 0.15 -0.04 1.79 1.66 2tbdA17 LYS 96 HG2 0.04 -0.18 0.08 -0.04 1.46 1.36 2tbdA17 LYS 96 HG3 0.14 0.18 0.24 -0.04 1.46 1.98 2tbdA17 LYS 96 HD2 0.34 0.13 -0.12 -0.04 1.69 1.99 2tbdA17 LYS 96 HD3 0.51 -0.02 -0.13 -0.04 1.68 1.99 2tbdA17 LYS 96 HE2 0.29 -0.11 0.02 -0.04 2.99 3.15 2tbdA17 LYS 96 HE3 0.13 -0.10 0.02 -0.04 2.99 3.00 2tbdA17 GLY 97 H -0.12 0.08 0.20 -0.55 8.43 8.05 2tbdA17 GLY 97 HA2 -0.30 0.11 1.10 -0.51 4.01 4.40 2tbdA17 GLY 97 HA3 -0.35 0.07 0.39 -0.51 4.01 3.61 2tbdA17 VAL 98 H -0.32 0.57 0.09 -0.55 8.24 8.04 2tbdA17 VAL 98 HA -0.21 -0.03 0.81 -0.75 4.13 3.94 2tbdA17 VAL 98 HB -0.20 -0.01 -0.26 -0.04 2.12 1.61 2tbdA17 VAL 98 HG13 -0.11 -0.04 -0.07 -0.04 0.97 0.71 2tbdA17 VAL 98 HG23 -0.10 0.02 -0.39 -0.04 0.95 0.44 2tbdA17 ASN 99 H -0.15 0.14 -0.09 -0.55 8.53 7.88 2tbdA17 ASN 99 HA -0.14 0.17 0.77 -0.75 4.76 4.81 2tbdA17 ASN 99 HB2 -0.09 0.02 0.02 -0.04 2.88 2.78 2tbdA17 ASN 99 HB3 -0.09 0.05 0.00 -0.04 2.79 2.71 2tbdA17 ASN 99 HD21 -0.10 0.16 -0.03 -0.04 7.03 7.01 2tbdA17 ASN 99 HD22 -0.11 0.01 0.01 -0.04 7.74 7.61 2tbdA17 LYS 100 H -0.11 0.15 -0.04 -0.55 8.42 7.87 2tbdA17 LYS 100 HA -0.15 0.25 0.90 -0.75 4.32 4.57 2tbdA17 LYS 100 HB2 -0.08 0.05 0.22 -0.04 1.87 2.02 2tbdA17 LYS 100 HB3 -0.11 -0.10 0.15 -0.04 1.79 1.69 2tbdA17 LYS 100 HG2 -0.09 0.12 -0.05 -0.04 1.46 1.40 2tbdA17 LYS 100 HG3 -0.05 -0.02 -0.06 -0.04 1.46 1.30 2tbdA17 LYS 100 HD2 0.01 0.03 0.04 -0.04 1.69 1.74 2tbdA17 LYS 100 HD3 -0.05 -0.06 0.07 -0.04 1.68 1.60 2tbdA17 LYS 100 HE2 -0.04 0.07 0.07 -0.04 2.99 3.05 2tbdA17 LYS 100 HE3 -0.07 -0.02 0.10 -0.04 2.99 2.95 2tbdA17 GLU 101 H -0.14 0.36 -0.22 -0.55 8.60 8.06 2tbdA17 GLU 101 HA 0.04 0.06 0.21 -0.75 4.29 3.85 2tbdA17 GLU 101 HB2 -0.06 0.05 0.01 -0.04 2.09 2.06 2tbdA17 GLU 101 HB3 0.27 0.03 -0.11 -0.04 1.99 2.14 2tbdA17 GLU 101 HG2 -0.57 -0.01 -0.07 -0.04 2.34 1.66 2tbdA17 GLU 101 HG3 -0.50 0.02 -0.11 -0.04 2.34 1.71 2tbdA17 TYR 102 H -0.51 0.08 -0.29 -0.55 8.29 7.02 2tbdA17 TYR 102 HA -0.11 0.05 0.26 -0.75 4.56 4.00 2tbdA17 TYR 102 HB2 -1.39 0.01 0.03 -0.04 3.06 1.67 2tbdA17 TYR 102 HB3 -0.41 -0.08 0.05 -0.04 2.98 2.49 2tbdA17 TYR 102 HD2 0.01 -0.00 -0.32 -0.04 7.15 6.80 2tbdA17 TYR 102 HE2 0.09 0.00 -0.09 -0.04 6.85 6.82 2tbdA17 LEU 103 H 0.06 0.10 -0.16 -0.55 8.37 7.82 2tbdA17 LEU 103 HA 0.21 0.04 0.42 -0.75 4.35 4.27 2tbdA17 LEU 103 HB2 -0.01 -0.01 0.16 -0.04 1.64 1.74 2tbdA17 LEU 103 HB3 -0.28 0.07 0.01 -0.04 1.64 1.39 2tbdA17 LEU 103 HG 0.18 -0.02 0.02 -0.04 1.64 1.79 2tbdA17 LEU 103 HD13 0.33 0.02 -0.01 -0.04 0.93 1.23 2tbdA17 LEU 103 HD23 0.29 0.00 0.00 -0.04 0.89 1.14 2tbdA17 MET 104 H -0.71 0.36 -0.02 -0.55 8.47 7.56 2tbdA17 MET 104 HA -1.23 -0.01 0.30 -0.75 4.52 2.84 2tbdA17 MET 104 HB2 -0.58 0.08 0.10 -0.04 2.15 1.71 2tbdA17 MET 104 HB3 0.10 0.01 0.02 -0.04 2.03 2.11 2tbdA17 MET 104 HG2 0.47 -0.07 -0.12 -0.04 2.63 2.87 2tbdA17 MET 104 HG3 -0.36 0.03 -0.12 -0.04 2.56 2.08 2tbdA17 MET 104 HE3 0.18 -0.02 -0.09 -0.04 2.10 2.13 2tbdA17 TYR 105 H 0.06 0.39 -0.90 -0.55 8.29 7.29 2tbdA17 TYR 105 HA -0.55 0.04 0.55 -0.75 4.56 3.85 2tbdA17 TYR 105 HB2 0.47 -0.08 -0.01 -0.04 3.06 3.40 2tbdA17 TYR 105 HB3 0.12 0.20 0.18 -0.04 2.98 3.44 2tbdA17 TYR 105 HD2 0.18 0.01 -0.08 -0.04 7.15 7.22 2tbdA17 TYR 105 HE2 0.30 0.04 -0.14 -0.04 6.85 7.01 2tbdA17 SER 106 H 0.11 0.48 0.22 -0.55 8.46 8.72 2tbdA17 SER 106 HA -0.11 0.00 0.35 -0.75 4.49 3.97 2tbdA17 SER 106 HB2 0.05 -0.02 0.12 -0.04 3.95 4.05 2tbdA17 SER 106 HB3 0.09 0.01 0.24 -0.04 3.93 4.23 2tbdA17 ALA 107 H 0.03 0.47 -0.20 -0.55 8.40 8.15 2tbdA17 ALA 107 HA 0.10 0.02 0.39 -0.75 4.34 4.10 2tbdA17 ALA 107 HB3 0.31 -0.00 -0.03 -0.04 1.41 1.64 2tbdA17 LEU 108 H -0.29 0.25 -0.39 -0.55 8.37 7.39 2tbdA17 LEU 108 HA -0.47 -0.08 0.38 -0.75 4.35 3.41 2tbdA17 LEU 108 HB2 -0.77 0.09 0.33 -0.04 1.64 1.25 2tbdA17 LEU 108 HB3 -1.03 -0.09 0.02 -0.04 1.64 0.49 2tbdA17 LEU 108 HG -0.57 0.20 0.16 -0.04 1.64 1.39 2tbdA17 LEU 108 HD13 -0.89 -0.07 -0.04 -0.04 0.93 -0.11 2tbdA17 LEU 108 HD23 -0.92 -0.04 0.00 -0.04 0.89 -0.11 2tbdA17 THR 109 H -0.37 0.40 -0.51 -0.55 8.28 7.25 2tbdA17 THR 109 HA -0.14 0.03 0.51 -0.75 4.39 4.04 2tbdA17 THR 109 HB -0.13 -0.13 0.02 -0.04 4.32 4.04 2tbdA17 THR 109 HG23 -0.95 -0.07 -0.16 -0.04 1.22 0.00 2tbdA17 ARG 110 H -0.04 0.29 -0.05 -0.55 8.46 8.11 2tbdA17 ARG 110 HA 0.01 -0.04 0.72 -0.75 4.34 4.28 2tbdA17 ARG 110 HB2 0.02 -0.04 0.10 -0.04 1.90 1.94 2tbdA17 ARG 110 HB3 0.06 0.06 0.12 -0.04 1.80 2.00 2tbdA17 ARG 110 HG2 0.02 -0.09 0.11 -0.04 1.67 1.67 2tbdA17 ARG 110 HG3 0.02 -0.07 0.04 -0.04 1.67 1.62 2tbdA17 ARG 110 HD2 0.05 -0.02 -0.00 -0.04 3.22 3.21 2tbdA17 ARG 110 HD3 0.03 0.05 -0.03 -0.04 3.22 3.22 2tbdA17 ASP 111 H 0.00 0.00 0.13 -0.55 8.40 7.99 2tbdA17 ASP 111 HA -0.07 0.02 0.05 -0.75 4.63 3.88 2tbdA17 ASP 111 HB2 -0.02 -0.04 0.05 -0.04 2.71 2.66 2tbdA17 ASP 111 HB3 -0.06 -0.02 0.05 -0.04 2.70 2.63 2tbdA17 PRO 112 HA -0.15 0.01 0.30 -0.51 4.44 4.10 2tbdA17 PRO 112 HB2 -0.41 0.09 0.11 -0.04 2.28 2.03 2tbdA17 PRO 112 HB3 -0.10 -0.02 0.12 -0.04 2.02 1.98 2tbdA17 PRO 112 HG2 -0.38 -0.02 0.01 -0.04 2.03 1.60 2tbdA17 PRO 112 HG3 0.03 -0.03 0.07 -0.04 2.03 2.05 2tbdA17 PRO 112 HD2 -0.31 0.12 0.23 -0.04 3.68 3.68 2tbdA17 PRO 112 HD3 -0.08 0.06 0.25 -0.04 3.65 3.84 2tbdA17 PHE 113 H -0.18 0.43 -0.14 -0.55 8.34 7.91 2tbdA17 PHE 113 HA -0.19 0.23 0.86 -0.75 4.62 4.76 2tbdA17 PHE 113 HB2 -0.12 0.31 0.10 -0.04 3.15 3.41 2tbdA17 PHE 113 HB3 -0.16 0.10 0.19 -0.04 3.06 3.15 2tbdA17 PHE 113 HD2 -0.10 0.26 -0.05 -0.04 7.28 7.35 2tbdA17 PHE 113 HE2 0.08 -0.12 -0.10 -0.04 7.38 7.20 2tbdA17 PHE 113 HZ 0.29 -0.23 -0.03 -0.04 7.32 7.30 2tbdA17 SER 114 H 0.02 0.27 0.32 -0.55 8.46 8.51 2tbdA17 SER 114 HA 0.04 0.18 0.60 -0.75 4.49 4.55 2tbdA17 SER 114 HB2 0.02 -0.04 0.17 -0.04 3.95 4.06 2tbdA17 SER 114 HB3 -0.01 0.00 0.06 -0.04 3.93 3.94 2tbdA17 VAL 115 H 0.06 0.15 0.21 -0.55 8.24 8.11 2tbdA17 VAL 115 HA 0.24 0.17 1.02 -0.75 4.13 4.81 2tbdA17 VAL 115 HB 0.08 -0.03 0.05 -0.04 2.12 2.19 2tbdA17 VAL 115 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.88 2tbdA17 VAL 115 HG23 0.17 0.02 -0.14 -0.04 0.95 0.97 2tbdA17 ILE 116 H -0.13 0.45 0.31 -0.55 8.25 8.33 2tbdA17 ILE 116 HA -0.02 0.18 0.96 -0.75 4.18 4.55 2tbdA17 ILE 116 HB -0.08 -0.08 0.08 -0.04 1.89 1.77 2tbdA17 ILE 116 HG12 0.01 0.06 -0.45 -0.04 1.49 1.06 2tbdA17 ILE 116 HG13 -0.02 0.05 -0.28 -0.04 1.21 0.92 2tbdA17 ILE 116 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 2tbdA17 ILE 116 HD13 0.01 0.04 -0.30 -0.04 0.88 0.59 2tbdA17 GLU 117 H -0.13 0.36 0.37 -0.55 8.60 8.66 2tbdA17 GLU 117 HA -0.04 0.24 0.84 -0.75 4.29 4.58 2tbdA17 GLU 117 HB2 -0.18 -0.06 -0.07 -0.04 2.09 1.74 2tbdA17 GLU 117 HB3 -0.30 -0.02 0.00 -0.04 1.99 1.63 2tbdA17 GLU 117 HG2 -0.20 -0.01 0.02 -0.04 2.34 2.11 2tbdA17 GLU 117 HG3 -0.07 0.04 0.17 -0.04 2.34 2.43 2tbdA17 GLU 118 H 0.05 0.25 0.16 -0.55 8.60 8.51 2tbdA17 GLU 118 HA 0.36 0.26 0.76 -0.75 4.29 4.92 2tbdA17 GLU 118 HB2 0.57 -0.08 0.09 -0.04 2.09 2.62 2tbdA17 GLU 118 HB3 0.30 0.14 0.25 -0.04 1.99 2.64 2tbdA17 GLU 118 HG2 0.13 -0.05 -0.03 -0.04 2.34 2.34 2tbdA17 GLU 118 HG3 0.18 0.22 0.00 -0.04 2.34 2.70 2tbdA17 SER 119 H 0.42 0.47 0.27 -0.55 8.46 9.07 2tbdA17 SER 119 HA 0.17 0.10 0.54 -0.75 4.49 4.55 2tbdA17 SER 119 HB2 0.11 0.05 0.16 -0.04 3.95 4.24 2tbdA17 SER 119 HB3 0.19 -0.01 0.15 -0.04 3.93 4.22 2tbdA17 LEU 120 H 0.25 -0.04 -0.56 -0.55 8.37 7.46 2tbdA17 LEU 120 HA -0.09 0.29 0.91 -0.75 4.35 4.71 2tbdA17 LEU 120 HB2 -0.85 -0.23 -0.01 -0.04 1.64 0.51 2tbdA17 LEU 120 HB3 -0.65 0.19 -0.07 -0.04 1.64 1.06 2tbdA17 LEU 120 HG -0.11 0.01 -0.13 -0.04 1.64 1.37 2tbdA17 LEU 120 HD13 -0.64 -0.02 -0.05 -0.04 0.93 0.17 2tbdA17 LEU 120 HD23 -0.20 -0.00 -0.01 -0.04 0.89 0.63 2tbdA17 PRO 121 HA 0.01 0.09 0.42 -0.51 4.44 4.45 2tbdA17 PRO 121 HB2 -0.01 0.01 0.20 -0.04 2.28 2.44 2tbdA17 PRO 121 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 2tbdA17 PRO 121 HG2 -0.06 0.02 0.05 -0.04 2.03 2.01 2tbdA17 PRO 121 HG3 -0.03 0.04 0.06 -0.04 2.03 2.05 2tbdA17 PRO 121 HD2 -0.11 0.14 0.08 -0.04 3.68 3.74 2tbdA17 PRO 121 HD3 -0.04 0.26 0.13 -0.04 3.65 3.95 2tbdA17 GLY 122 H -0.02 0.32 -0.04 -0.55 8.43 8.14 2tbdA17 GLY 122 HA2 0.08 -0.02 0.21 -0.51 4.01 3.77 2tbdA17 GLY 122 HA3 -0.02 0.21 0.81 -0.51 4.01 4.50 2tbdA17 GLY 123 H -0.13 0.05 0.01 -0.55 8.43 7.82 2tbdA17 GLY 123 HA2 -1.48 -0.02 0.23 -0.51 4.01 2.22 2tbdA17 GLY 123 HA3 -1.61 0.00 0.35 -0.51 4.01 2.24 2tbdA17 LEU 124 H -0.62 0.05 0.07 -0.55 8.37 7.32 2tbdA17 LEU 124 HA -0.43 0.27 0.70 -0.75 4.35 4.14 2tbdA17 LEU 124 HB2 -1.52 -0.05 0.01 -0.04 1.64 0.03 2tbdA17 LEU 124 HB3 -0.84 0.02 0.02 -0.04 1.64 0.80 2tbdA17 LEU 124 HG -0.72 0.14 -0.68 -0.04 1.64 0.34 2tbdA17 LEU 124 HD13 0.09 -0.01 -0.16 -0.04 0.93 0.81 2tbdA17 LEU 124 HD23 -0.14 0.01 -0.21 -0.04 0.89 0.50 2tbdA17 LYS 125 H -0.55 0.18 0.07 -0.55 8.42 7.57 2tbdA17 LYS 125 HA 0.20 0.08 0.29 -0.75 4.32 4.14 2tbdA17 LYS 125 HB2 -0.02 0.32 -0.49 -0.04 1.87 1.64 2tbdA17 LYS 125 HB3 -0.87 -0.18 -0.02 -0.04 1.79 0.69 2tbdA17 LYS 125 HG2 -0.13 0.03 0.07 -0.04 1.46 1.38 2tbdA17 LYS 125 HG3 -0.01 -0.14 0.17 -0.04 1.46 1.44 2tbdA17 LYS 125 HD2 0.00 0.44 0.23 -0.04 1.69 2.31 2tbdA17 LYS 125 HD3 0.05 -0.03 0.06 -0.04 1.68 1.72 2tbdA17 LYS 125 HE2 0.38 -0.10 0.02 -0.04 2.99 3.25 2tbdA17 LYS 125 HE3 0.14 -0.05 -0.09 -0.04 2.99 2.96 2tbdA17 GLU 126 H -0.20 0.23 0.12 -0.55 8.60 8.21 2tbdA17 GLU 126 HA 0.07 0.07 0.43 -0.75 4.29 4.11 2tbdA17 GLU 126 HB2 -0.08 -0.00 0.15 -0.04 2.09 2.12 2tbdA17 GLU 126 HB3 -0.10 0.07 -0.03 -0.04 1.99 1.89 2tbdA17 GLU 126 HG2 -0.00 0.05 0.03 -0.04 2.34 2.37 2tbdA17 GLU 126 HG3 0.02 -0.02 0.08 -0.04 2.34 2.39 2tbdA17 HIS 127 H -0.82 0.04 -0.32 -0.55 8.41 6.77 2tbdA17 HIS 127 HA -0.01 0.20 0.59 -0.75 4.63 4.65 2tbdA17 HIS 127 HB2 -0.04 0.07 0.18 -0.04 3.26 3.43 2tbdA17 HIS 127 HB3 -0.02 -0.01 0.04 -0.04 3.20 3.17 2tbdA17 HIS 127 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.90 2tbdA17 HIS 127 HE1 -0.12 0.11 -0.34 -0.04 7.75 7.35 2tbdA17 ASP 128 H 0.01 0.19 -0.75 -0.55 8.40 7.31 2tbdA17 ASP 128 HA -0.05 0.15 0.56 -0.75 4.63 4.54 2tbdA17 ASP 128 HB2 -0.19 -0.27 -0.23 -0.04 2.71 1.98 2tbdA17 ASP 128 HB3 -0.48 -0.06 -0.09 -0.04 2.70 2.04 2tbdA17 PHE 129 H -0.09 0.31 0.15 -0.55 8.34 8.17 2tbdA17 PHE 129 HA 0.03 0.09 0.52 -0.75 4.62 4.51 2tbdA17 PHE 129 HB2 0.05 0.09 0.05 -0.04 3.15 3.30 2tbdA17 PHE 129 HB3 0.04 -0.19 0.09 -0.04 3.06 2.96 2tbdA17 PHE 129 HD2 0.13 0.07 -0.06 -0.04 7.28 7.37 2tbdA17 PHE 129 HE2 0.01 0.04 -0.18 -0.04 7.38 7.22 2tbdA17 PHE 129 HZ -0.05 0.08 -0.17 -0.04 7.32 7.13 2tbdA17 ASN 130 H 0.21 0.02 0.01 -0.55 8.53 8.23 2tbdA17 ASN 130 HA 0.07 0.14 0.59 -0.75 4.76 4.80 2tbdA17 ASN 130 HB2 0.07 -0.03 -0.14 -0.04 2.88 2.73 2tbdA17 ASN 130 HB3 0.03 -0.04 0.02 -0.04 2.79 2.76 2tbdA17 ASN 130 HD21 0.04 -0.01 -0.04 -0.04 7.03 6.97 2tbdA17 ASN 130 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.70 2tbdA17 PRO 131 HA -0.01 0.15 0.49 -0.51 4.44 4.55 2tbdA17 PRO 131 HB2 -0.04 0.02 0.28 -0.04 2.28 2.50 2tbdA17 PRO 131 HB3 -0.03 0.06 0.16 -0.04 2.02 2.17 2tbdA17 PRO 131 HG2 -0.03 0.02 0.21 -0.04 2.03 2.19 2tbdA17 PRO 131 HG3 -0.02 0.07 0.17 -0.04 2.03 2.20 2tbdA17 PRO 131 HD2 0.08 -0.14 0.22 -0.04 3.68 3.80 2tbdA17 PRO 131 HD3 0.03 0.22 0.19 -0.04 3.65 4.05 2tbdA17 GLU 132 H -0.01 0.57 0.06 -0.55 8.60 8.67 2tbdA17 GLU 132 HA -0.11 0.09 0.82 -0.75 4.29 4.34 2tbdA17 GLU 132 HB2 -0.02 -0.07 -0.08 -0.04 2.09 1.88 2tbdA17 GLU 132 HB3 -0.04 0.06 0.16 -0.04 1.99 2.13 2tbdA17 GLU 132 HG2 -0.12 0.01 -0.22 -0.04 2.34 1.97 2tbdA17 GLU 132 HG3 -0.20 -0.02 -0.05 -0.04 2.34 2.02 2tbdA17 SER 133 H -0.08 0.22 0.09 -0.55 8.46 8.15 2tbdA17 SER 133 HA -0.04 0.17 0.89 -0.75 4.49 4.75 2tbdA17 SER 133 HB2 -0.03 0.06 0.02 -0.04 3.95 3.95 2tbdA17 SER 133 HB3 -0.04 -0.02 -0.07 -0.04 3.93 3.76 2tbdA17 SER 134 H -0.04 0.15 0.05 -0.55 8.46 8.07 2tbdA17 SER 134 HA -0.06 0.13 0.32 -0.75 4.49 4.14 2tbdA17 SER 134 HB2 -0.03 0.01 0.09 -0.04 3.95 3.98 2tbdA17 SER 134 HB3 -0.03 0.03 0.06 -0.04 3.93 3.95