============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 2 0.900 12.829 3.239 11.764 -99.200 -91.000 HIS 4 0.900 7.151 8.086 8.718 -99.200 -91.000 TYR 12 0.840 -10.524 12.612 -7.161 -99.200 -91.000 PHE 18 1.000 -14.819 -2.578 -5.658 -99.200 -91.000 TYR 27 0.840 -0.501 -1.481 -6.890 -99.200 -91.000 PHE 30 1.000 4.128 6.460 -13.157 -99.200 -91.000 TRP 33 1.040 4.093 4.927 -6.566 -99.200 -91.000 TRP6 33 1.020 2.615 3.339 -5.668 -99.200 -91.000 TRP 40 1.040 -1.360 -16.755 -7.540 -99.200 -91.000 TRP6 40 1.020 0.922 -16.303 -7.220 -99.200 -91.000 PHE 59 1.000 14.473 4.875 -10.304 -99.200 -91.000 PHE 61 1.000 18.950 4.336 -3.735 -99.200 -91.000 PHE 66 1.000 11.351 -6.915 0.932 -99.200 -91.000 TYR 85 0.840 7.087 -19.245 2.636 -99.200 -91.000 PHE 88 1.000 8.497 -10.273 6.052 -99.200 -91.000 TRP 95 1.040 -2.596 -0.657 1.927 -99.200 -91.000 TRP6 95 1.020 -0.932 0.942 2.361 -99.200 -91.000 PHE 97 1.000 -8.512 1.741 1.153 -99.200 -91.000 PHE 108 1.000 -2.250 4.520 1.112 -99.200 -91.000 PHE 112 1.000 9.378 0.986 7.031 -99.200 -91.000 PHE 114 1.000 14.208 -0.331 5.582 -99.200 -91.000 PHE 138 1.000 -6.805 6.879 -5.739 -99.200 -91.000 HIS 146 0.900 -14.927 11.040 -11.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t17A17 MET 1 HA 0.00 -0.09 0.17 -0.75 4.52 3.85 1t17A17 MET 1 HB2 -0.10 -0.03 -0.13 -0.04 2.15 1.86 1t17A17 MET 1 HB3 -0.06 0.18 0.05 -0.04 2.03 2.15 1t17A17 MET 1 HG2 -0.04 -0.00 -0.01 -0.04 2.63 2.53 1t17A17 MET 1 HG3 -0.06 -0.04 -0.06 -0.04 2.56 2.36 1t17A17 MET 1 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1t17A17 HIS 2 H 0.12 0.04 0.20 -0.55 8.41 8.23 1t17A17 HIS 2 HA -0.11 0.02 0.50 -0.75 4.63 4.29 1t17A17 HIS 2 HB2 -0.04 -0.01 0.22 -0.04 3.26 3.39 1t17A17 HIS 2 HB3 -0.21 0.01 0.01 -0.04 3.20 2.97 1t17A17 HIS 2 HD2 0.06 -0.00 0.04 -0.04 6.97 7.02 1t17A17 HIS 2 HE1 0.07 -0.04 -0.21 -0.04 7.75 7.53 1t17A17 ARG 3 H -0.14 0.20 0.34 -0.55 8.46 8.30 1t17A17 ARG 3 HA -0.33 0.25 1.10 -0.75 4.34 4.61 1t17A17 ARG 3 HB2 -0.17 0.04 -0.09 -0.04 1.90 1.64 1t17A17 ARG 3 HB3 -0.11 -0.03 0.08 -0.04 1.80 1.71 1t17A17 ARG 3 HG2 -0.07 -0.05 -0.26 -0.04 1.67 1.25 1t17A17 ARG 3 HG3 -0.13 0.15 0.00 -0.04 1.67 1.65 1t17A17 ARG 3 HD2 -0.09 -0.05 -0.13 -0.04 3.22 2.90 1t17A17 ARG 3 HD3 -0.11 0.00 -0.09 -0.04 3.22 2.98 1t17A17 HIS 4 H 0.02 0.60 0.36 -0.55 8.41 8.84 1t17A17 HIS 4 HA -0.01 0.14 0.96 -0.75 4.63 4.97 1t17A17 HIS 4 HB2 0.12 -0.05 -0.04 -0.04 3.26 3.25 1t17A17 HIS 4 HB3 0.11 -0.01 -0.05 -0.04 3.20 3.21 1t17A17 HIS 4 HD2 0.10 -0.11 0.01 -0.04 6.97 6.93 1t17A17 HIS 4 HE1 0.05 -0.07 0.06 -0.04 7.75 7.74 1t17A17 VAL 5 H -0.16 0.18 0.23 -0.55 8.24 7.93 1t17A17 VAL 5 HA 0.03 0.30 1.14 -0.75 4.13 4.85 1t17A17 VAL 5 HB -0.06 -0.02 0.06 -0.04 2.12 2.05 1t17A17 VAL 5 HG13 -0.02 0.00 -0.05 -0.04 0.97 0.86 1t17A17 VAL 5 HG23 -0.06 -0.00 -0.12 -0.04 0.95 0.73 1t17A17 VAL 6 H 0.10 0.50 0.33 -0.55 8.24 8.61 1t17A17 VAL 6 HA 0.01 0.12 0.90 -0.75 4.13 4.41 1t17A17 VAL 6 HB 0.13 -0.05 0.10 -0.04 2.12 2.27 1t17A17 VAL 6 HG13 -0.00 -0.01 -0.00 -0.04 0.97 0.92 1t17A17 VAL 6 HG23 0.19 0.09 -0.27 -0.04 0.95 0.92 1t17A17 THR 7 H -0.02 0.22 0.14 -0.55 8.28 8.07 1t17A17 THR 7 HA -0.01 0.32 1.12 -0.75 4.39 5.06 1t17A17 THR 7 HB -0.02 -0.02 0.11 -0.04 4.32 4.34 1t17A17 THR 7 HG23 -0.02 0.00 -0.17 -0.04 1.22 1.00 1t17A17 LYS 8 H -0.07 0.58 0.32 -0.55 8.42 8.69 1t17A17 LYS 8 HA -0.05 0.20 0.99 -0.75 4.32 4.70 1t17A17 LYS 8 HB2 -0.09 0.01 0.06 -0.04 1.87 1.81 1t17A17 LYS 8 HB3 -0.14 0.01 -0.07 -0.04 1.79 1.55 1t17A17 LYS 8 HG2 -0.39 0.02 -0.03 -0.04 1.46 1.03 1t17A17 LYS 8 HG3 -0.16 -0.01 0.15 -0.04 1.46 1.40 1t17A17 LYS 8 HD2 -0.09 -0.04 -0.20 -0.04 1.69 1.32 1t17A17 LYS 8 HD3 -0.12 0.01 -0.09 -0.04 1.68 1.44 1t17A17 LYS 8 HE2 -0.75 0.02 -0.07 -0.04 2.99 2.15 1t17A17 LYS 8 HE3 -0.40 -0.02 -0.08 -0.04 2.99 2.45 1t17A17 VAL 9 H -0.03 0.24 0.18 -0.55 8.24 8.08 1t17A17 VAL 9 HA -0.01 0.34 1.13 -0.75 4.13 4.84 1t17A17 VAL 9 HB -0.03 -0.04 0.05 -0.04 2.12 2.07 1t17A17 VAL 9 HG13 -0.03 0.02 -0.24 -0.04 0.97 0.67 1t17A17 VAL 9 HG23 -0.01 -0.02 -0.33 -0.04 0.95 0.55 1t17A17 LEU 10 H 0.02 0.78 0.26 -0.55 8.37 8.88 1t17A17 LEU 10 HA -0.16 0.24 0.94 -0.75 4.35 4.62 1t17A17 LEU 10 HB2 0.26 -0.02 0.08 -0.04 1.64 1.91 1t17A17 LEU 10 HB3 0.14 0.02 -0.00 -0.04 1.64 1.76 1t17A17 LEU 10 HG 0.09 -0.09 -0.42 -0.04 1.64 1.18 1t17A17 LEU 10 HD13 0.50 0.01 -0.12 -0.04 0.93 1.28 1t17A17 LEU 10 HD23 0.05 0.02 -0.06 -0.04 0.89 0.87 1t17A17 PRO 11 HA -0.10 0.02 0.70 -0.51 4.44 4.55 1t17A17 PRO 11 HB2 -0.16 0.06 0.25 -0.04 2.28 2.38 1t17A17 PRO 11 HB3 -0.11 0.02 0.04 -0.04 2.02 1.93 1t17A17 PRO 11 HG2 -0.29 0.05 0.09 -0.04 2.03 1.83 1t17A17 PRO 11 HG3 -0.16 0.02 0.05 -0.04 2.03 1.90 1t17A17 PRO 11 HD2 -0.55 0.11 0.14 -0.04 3.68 3.33 1t17A17 PRO 11 HD3 -0.20 0.20 0.08 -0.04 3.65 3.68 1t17A17 TYR 12 H 0.03 0.61 0.02 -0.55 8.29 8.41 1t17A17 TYR 12 HA -0.08 0.20 0.94 -0.75 4.56 4.87 1t17A17 TYR 12 HB2 0.11 0.03 -0.03 -0.04 3.06 3.13 1t17A17 TYR 12 HB3 0.07 -0.06 0.06 -0.04 2.98 3.01 1t17A17 TYR 12 HD2 -0.04 0.03 -0.04 -0.04 7.15 7.06 1t17A17 TYR 12 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.75 1t17A17 THR 13 H 0.22 0.11 0.16 -0.55 8.28 8.23 1t17A17 THR 13 HA 0.12 0.18 0.40 -0.75 4.39 4.34 1t17A17 THR 13 HB 0.12 0.02 0.17 -0.04 4.32 4.58 1t17A17 THR 13 HG23 0.23 0.04 0.10 -0.04 1.22 1.55 1t17A17 PRO 14 HA 0.14 0.16 0.50 -0.51 4.44 4.72 1t17A17 PRO 14 HB2 0.10 0.05 0.08 -0.04 2.28 2.46 1t17A17 PRO 14 HB3 0.10 0.08 0.12 -0.04 2.02 2.28 1t17A17 PRO 14 HG2 0.06 0.04 0.05 -0.04 2.03 2.14 1t17A17 PRO 14 HG3 0.07 0.09 0.08 -0.04 2.03 2.23 1t17A17 PRO 14 HD2 0.08 0.06 0.22 -0.04 3.68 4.00 1t17A17 PRO 14 HD3 0.08 0.19 0.22 -0.04 3.65 4.11 1t17A17 ASP 15 H 0.10 0.05 -0.47 -0.55 8.40 7.53 1t17A17 ASP 15 HA 0.06 0.16 0.49 -0.75 4.63 4.58 1t17A17 ASP 15 HB2 -0.01 0.05 0.05 -0.04 2.71 2.76 1t17A17 ASP 15 HB3 0.04 -0.04 0.05 -0.04 2.70 2.71 1t17A17 GLN 16 H 0.13 0.18 -0.16 -0.55 8.47 8.07 1t17A17 GLN 16 HA 0.10 0.08 0.27 -0.75 4.36 4.05 1t17A17 GLN 16 HB2 0.22 0.17 -0.00 -0.04 2.15 2.49 1t17A17 GLN 16 HB3 0.21 0.03 -0.05 -0.04 2.02 2.17 1t17A17 GLN 16 HG2 0.00 -0.07 0.03 -0.04 2.40 2.33 1t17A17 GLN 16 HG3 -0.13 0.02 0.04 -0.04 2.39 2.28 1t17A17 GLN 16 HE21 -0.17 0.00 0.03 -0.04 6.97 6.79 1t17A17 GLN 16 HE22 -0.18 0.07 -0.04 -0.04 7.69 7.49 1t17A17 LEU 17 H 0.18 0.13 -0.96 -0.55 8.37 7.17 1t17A17 LEU 17 HA 0.06 0.05 0.39 -0.75 4.35 4.11 1t17A17 LEU 17 HB2 0.10 0.32 0.06 -0.04 1.64 2.07 1t17A17 LEU 17 HB3 -0.06 0.00 -0.04 -0.04 1.64 1.50 1t17A17 LEU 17 HG 0.21 -0.01 -0.10 -0.04 1.64 1.70 1t17A17 LEU 17 HD13 0.15 0.04 -0.04 -0.04 0.93 1.04 1t17A17 LEU 17 HD23 0.25 -0.01 -0.11 -0.04 0.89 0.98 1t17A17 PHE 18 H 0.23 0.40 -0.09 -0.55 8.34 8.33 1t17A17 PHE 18 HA -0.11 0.01 0.32 -0.75 4.62 4.09 1t17A17 PHE 18 HB2 -0.01 0.16 0.26 -0.04 3.15 3.52 1t17A17 PHE 18 HB3 -0.02 0.00 -0.06 -0.04 3.06 2.94 1t17A17 PHE 18 HD2 -0.02 0.03 -0.01 -0.04 7.28 7.24 1t17A17 PHE 18 HE2 -0.00 0.01 -0.00 -0.04 7.38 7.35 1t17A17 PHE 18 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.26 1t17A17 GLU 19 H 0.16 0.26 -0.66 -0.55 8.60 7.81 1t17A17 GLU 19 HA 0.05 0.07 0.40 -0.75 4.29 4.05 1t17A17 GLU 19 HB2 0.23 0.20 0.02 -0.04 2.09 2.50 1t17A17 GLU 19 HB3 0.13 -0.04 -0.04 -0.04 1.99 2.01 1t17A17 GLU 19 HG2 0.12 -0.03 -0.15 -0.04 2.34 2.24 1t17A17 GLU 19 HG3 0.10 0.00 -0.07 -0.04 2.34 2.33 1t17A17 LEU 20 H -0.01 0.32 -0.12 -0.55 8.37 8.01 1t17A17 LEU 20 HA -0.09 0.04 0.48 -0.75 4.35 4.03 1t17A17 LEU 20 HB2 -0.18 0.04 0.20 -0.04 1.64 1.66 1t17A17 LEU 20 HB3 -0.08 0.00 -0.07 -0.04 1.64 1.45 1t17A17 LEU 20 HG -1.09 0.01 -0.04 -0.04 1.64 0.48 1t17A17 LEU 20 HD13 -0.79 -0.01 -0.09 -0.04 0.93 0.00 1t17A17 LEU 20 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.74 1t17A17 VAL 21 H -0.56 0.82 -0.04 -0.55 8.24 7.90 1t17A17 VAL 21 HA -0.47 0.06 0.29 -0.75 4.13 3.25 1t17A17 VAL 21 HB -0.45 0.05 -0.01 -0.04 2.12 1.67 1t17A17 VAL 21 HG13 -0.13 -0.01 -0.16 -0.04 0.97 0.63 1t17A17 VAL 21 HG23 -1.22 -0.01 -0.18 -0.04 0.95 -0.51 1t17A17 GLY 22 H -0.22 0.40 -0.46 -0.55 8.43 7.62 1t17A17 GLY 22 HA2 -0.10 0.14 0.68 -0.51 4.01 4.23 1t17A17 GLY 22 HA3 -0.13 0.04 0.28 -0.51 4.01 3.69 1t17A17 ASP 23 H -0.19 0.42 -0.75 -0.55 8.40 7.33 1t17A17 ASP 23 HA -0.35 -0.03 0.40 -0.75 4.63 3.89 1t17A17 ASP 23 HB2 -0.14 0.12 0.27 -0.04 2.71 2.92 1t17A17 ASP 23 HB3 -0.25 -0.03 -0.07 -0.04 2.70 2.31 1t17A17 VAL 24 H -0.21 0.15 -0.49 -0.55 8.24 7.15 1t17A17 VAL 24 HA 0.04 0.03 0.17 -0.75 4.13 3.61 1t17A17 VAL 24 HB 0.10 -0.01 -0.10 -0.04 2.12 2.07 1t17A17 VAL 24 HG13 0.21 0.01 -0.08 -0.04 0.97 1.07 1t17A17 VAL 24 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 1t17A17 ASP 25 H -0.26 0.38 -0.70 -0.55 8.40 7.28 1t17A17 ASP 25 HA 0.04 0.16 0.86 -0.75 4.63 4.94 1t17A17 ASP 25 HB2 0.02 -0.10 -0.13 -0.04 2.71 2.45 1t17A17 ASP 25 HB3 -0.03 -0.00 0.03 -0.04 2.70 2.66 1t17A17 ALA 26 H -0.17 0.81 0.19 -0.55 8.40 8.69 1t17A17 ALA 26 HA -0.01 -0.05 0.25 -0.75 4.34 3.77 1t17A17 ALA 26 HB3 -0.06 -0.02 -0.07 -0.04 1.41 1.22 1t17A17 TYR 27 H -0.14 0.00 -0.02 -0.55 8.29 7.58 1t17A17 TYR 27 HA 0.12 -0.09 0.27 -0.75 4.56 4.09 1t17A17 TYR 27 HB2 0.02 0.26 -0.37 -0.04 3.06 2.93 1t17A17 TYR 27 HB3 -0.01 -0.01 -0.05 -0.04 2.98 2.87 1t17A17 TYR 27 HD2 0.09 -0.04 -0.18 -0.04 7.15 6.98 1t17A17 TYR 27 HE2 0.20 -0.07 -0.15 -0.04 6.85 6.79 1t17A17 PRO 28 HA 0.09 0.16 0.51 -0.51 4.44 4.68 1t17A17 PRO 28 HB2 0.07 -0.02 0.04 -0.04 2.28 2.33 1t17A17 PRO 28 HB3 0.06 0.01 0.01 -0.04 2.02 2.06 1t17A17 PRO 28 HG2 0.12 -0.05 0.08 -0.04 2.03 2.14 1t17A17 PRO 28 HG3 0.09 0.00 -0.00 -0.04 2.03 2.08 1t17A17 PRO 28 HD2 0.26 0.11 0.08 -0.04 3.68 4.09 1t17A17 PRO 28 HD3 0.17 0.01 0.00 -0.04 3.65 3.79 1t17A17 LYS 29 H 0.15 0.00 0.05 -0.55 8.42 8.06 1t17A17 LYS 29 HA 0.11 0.06 0.42 -0.75 4.32 4.15 1t17A17 LYS 29 HB2 0.15 -0.04 0.11 -0.04 1.87 2.05 1t17A17 LYS 29 HB3 0.33 0.10 0.03 -0.04 1.79 2.21 1t17A17 LYS 29 HG2 0.05 -0.01 0.11 -0.04 1.46 1.56 1t17A17 LYS 29 HG3 0.04 0.01 0.03 -0.04 1.46 1.49 1t17A17 LYS 29 HD2 0.11 0.05 0.02 -0.04 1.69 1.82 1t17A17 LYS 29 HD3 -0.20 -0.05 0.03 -0.04 1.68 1.43 1t17A17 LYS 29 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1t17A17 LYS 29 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1t17A17 PHE 30 H 0.35 -0.01 0.09 -0.55 8.34 8.22 1t17A17 PHE 30 HA -0.06 0.16 0.29 -0.75 4.62 4.25 1t17A17 PHE 30 HB2 -0.06 -0.01 0.07 -0.04 3.15 3.11 1t17A17 PHE 30 HB3 -0.01 -0.01 0.12 -0.04 3.06 3.11 1t17A17 PHE 30 HD2 0.01 -0.04 -0.08 -0.04 7.28 7.13 1t17A17 PHE 30 HE2 0.07 -0.00 -0.06 -0.04 7.38 7.34 1t17A17 PHE 30 HZ 0.08 -0.01 -0.05 -0.04 7.32 7.30 1t17A17 VAL 31 H -0.39 0.15 -0.06 -0.55 8.24 7.39 1t17A17 VAL 31 HA -1.05 0.06 0.51 -0.75 4.13 2.89 1t17A17 VAL 31 HB -1.74 -0.12 -0.05 -0.04 2.12 0.17 1t17A17 VAL 31 HG13 -0.44 0.04 -0.11 -0.04 0.97 0.42 1t17A17 VAL 31 HG23 -0.54 0.06 -0.17 -0.04 0.95 0.26 1t17A17 PRO 32 HA -0.34 0.22 0.59 -0.51 4.44 4.40 1t17A17 PRO 32 HB2 -0.26 0.04 -0.04 -0.04 2.28 1.97 1t17A17 PRO 32 HB3 -0.22 0.02 0.06 -0.04 2.02 1.84 1t17A17 PRO 32 HG2 -0.10 0.02 0.03 -0.04 2.03 1.94 1t17A17 PRO 32 HG3 -0.23 0.05 0.01 -0.04 2.03 1.82 1t17A17 PRO 32 HD2 -0.60 0.09 0.10 -0.04 3.68 3.22 1t17A17 PRO 32 HD3 -2.34 0.13 -0.08 -0.04 3.65 1.32 1t17A17 TRP 33 H -0.23 0.10 -0.03 -0.55 7.97 7.26 1t17A17 TRP 33 HA -0.11 0.02 0.31 -0.75 4.62 4.08 1t17A17 TRP 33 HB2 -0.05 0.02 -0.02 -0.04 3.23 3.14 1t17A17 TRP 33 HB3 -0.07 -0.02 0.14 -0.04 3.23 3.23 1t17A17 TRP 33 HD1 -0.23 -0.03 -0.02 -0.04 7.22 6.90 1t17A17 TRP 33 HE1 -0.21 0.09 -0.01 -0.04 10.20 10.03 1t17A17 TRP 33 HE3 -0.04 0.00 -0.24 -0.04 7.59 7.27 1t17A17 TRP 33 HZ2 -0.00 0.07 -0.03 -0.04 7.44 7.43 1t17A17 TRP 33 HZ3 -0.04 0.00 -0.14 -0.04 7.13 6.91 1t17A17 TRP 33 HH2 0.13 0.03 -0.11 -0.04 7.19 7.20 1t17A17 ILE 34 H -0.83 0.03 -1.07 -0.55 8.25 5.82 1t17A17 ILE 34 HA -0.12 0.15 0.86 -0.75 4.18 4.31 1t17A17 ILE 34 HB -0.80 -0.11 -0.22 -0.04 1.89 0.73 1t17A17 ILE 34 HG12 -0.11 -0.05 0.08 -0.04 1.49 1.37 1t17A17 ILE 34 HG13 0.01 0.06 0.07 -0.04 1.21 1.30 1t17A17 ILE 34 HG23 -0.69 0.05 -0.29 -0.04 0.93 -0.04 1t17A17 ILE 34 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.75 1t17A17 THR 35 H -0.15 0.16 -0.03 -0.55 8.28 7.71 1t17A17 THR 35 HA -0.14 0.26 0.89 -0.75 4.39 4.64 1t17A17 THR 35 HB -0.03 -0.02 -0.11 -0.04 4.32 4.12 1t17A17 THR 35 HG23 -0.04 0.01 -0.31 -0.04 1.22 0.84 1t17A17 GLY 36 H -0.06 -0.01 0.10 -0.55 8.43 7.90 1t17A17 GLY 36 HA2 -0.06 0.22 0.75 -0.51 4.01 4.40 1t17A17 GLY 36 HA3 -0.04 -0.01 0.29 -0.51 4.01 3.73 1t17A17 MET 37 H -0.01 0.28 0.22 -0.55 8.47 8.41 1t17A17 MET 37 HA 0.07 0.30 0.83 -0.75 4.52 4.96 1t17A17 MET 37 HB2 -0.03 -0.03 -0.23 -0.04 2.15 1.82 1t17A17 MET 37 HB3 0.04 0.04 -0.04 -0.04 2.03 2.03 1t17A17 MET 37 HG2 0.41 0.29 -0.04 -0.04 2.63 3.25 1t17A17 MET 37 HG3 0.19 -0.09 -0.06 -0.04 2.56 2.55 1t17A17 MET 37 HE3 0.21 -0.03 -0.14 -0.04 2.10 2.10 1t17A17 ARG 38 H 0.14 0.33 0.22 -0.55 8.46 8.60 1t17A17 ARG 38 HA 0.12 0.16 0.71 -0.75 4.34 4.57 1t17A17 ARG 38 HB2 0.13 -0.03 -0.15 -0.04 1.90 1.81 1t17A17 ARG 38 HB3 0.36 -0.06 -0.04 -0.04 1.80 2.01 1t17A17 ARG 38 HG2 -0.10 -0.07 -0.02 -0.04 1.67 1.44 1t17A17 ARG 38 HG3 0.01 0.05 0.18 -0.04 1.67 1.87 1t17A17 ARG 38 HD2 -0.01 0.27 0.07 -0.04 3.22 3.51 1t17A17 ARG 38 HD3 0.00 -0.10 -0.08 -0.04 3.22 3.01 1t17A17 THR 39 H 0.20 0.25 0.12 -0.55 8.28 8.31 1t17A17 THR 39 HA 0.21 0.42 1.07 -0.75 4.39 5.34 1t17A17 THR 39 HB 0.11 -0.02 -0.10 -0.04 4.32 4.27 1t17A17 THR 39 HG23 0.13 0.02 -0.48 -0.04 1.22 0.85 1t17A17 TRP 40 H 0.15 0.66 0.30 -0.55 7.97 8.54 1t17A17 TRP 40 HA 0.01 0.04 0.30 -0.75 4.62 4.21 1t17A17 TRP 40 HB2 0.01 -0.02 0.21 -0.04 3.23 3.40 1t17A17 TRP 40 HB3 0.01 0.13 -0.42 -0.04 3.23 2.91 1t17A17 TRP 40 HD1 0.00 -0.05 0.05 -0.04 7.22 7.19 1t17A17 TRP 40 HE1 -0.00 -0.01 -0.02 -0.04 10.20 10.12 1t17A17 TRP 40 HE3 0.01 -0.06 -0.31 -0.04 7.59 7.19 1t17A17 TRP 40 HZ2 -0.02 -0.01 -0.05 -0.04 7.44 7.32 1t17A17 TRP 40 HZ3 -0.01 -0.00 -0.11 -0.04 7.13 6.97 1t17A17 TRP 40 HH2 -0.03 -0.01 -0.06 -0.04 7.19 7.05 1t17A17 ASN 41 H -0.01 0.12 0.10 -0.55 8.53 8.20 1t17A17 ASN 41 HA -0.28 0.01 0.46 -0.75 4.76 4.19 1t17A17 ASN 41 HB2 -2.00 0.04 -0.37 -0.04 2.88 0.51 1t17A17 ASN 41 HB3 -0.65 -0.00 0.29 -0.04 2.79 2.38 1t17A17 ASN 41 HD21 -1.18 0.01 -0.05 -0.04 7.03 5.77 1t17A17 ASN 41 HD22 -0.07 0.00 -0.01 -0.04 7.74 7.63 1t17A17 GLY 42 H -0.08 0.20 0.17 -0.55 8.43 8.18 1t17A17 GLY 42 HA2 -0.08 0.02 0.41 -0.51 4.01 3.86 1t17A17 GLY 42 HA3 -0.06 0.32 0.72 -0.51 4.01 4.48 1t17A17 ARG 43 H -0.02 0.71 0.41 -0.55 8.46 9.02 1t17A17 ARG 43 HA -0.00 0.17 0.93 -0.75 4.34 4.69 1t17A17 ARG 43 HB2 -0.00 -0.00 0.04 -0.04 1.90 1.89 1t17A17 ARG 43 HB3 -0.01 0.05 -0.04 -0.04 1.80 1.76 1t17A17 ARG 43 HG2 -0.01 0.00 -0.03 -0.04 1.67 1.59 1t17A17 ARG 43 HG3 -0.01 -0.04 0.08 -0.04 1.67 1.66 1t17A17 ARG 43 HD2 -0.00 -0.01 -0.14 -0.04 3.22 3.02 1t17A17 ARG 43 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.13 1t17A17 VAL 44 H 0.01 0.23 0.18 -0.55 8.24 8.12 1t17A17 VAL 44 HA 0.01 0.19 1.13 -0.75 4.13 4.70 1t17A17 VAL 44 HB 0.02 -0.02 -0.10 -0.04 2.12 1.98 1t17A17 VAL 44 HG13 0.02 -0.01 0.10 -0.04 0.97 1.03 1t17A17 VAL 44 HG23 0.02 0.06 -0.02 -0.04 0.95 0.96 1t17A17 ASP 45 H 0.01 0.58 0.23 -0.55 8.40 8.67 1t17A17 ASP 45 HA 0.01 0.17 1.03 -0.75 4.63 5.09 1t17A17 ASP 45 HB2 0.00 -0.01 -0.13 -0.04 2.71 2.53 1t17A17 ASP 45 HB3 0.00 -0.02 0.02 -0.04 2.70 2.66 1t17A17 GLY 46 H 0.01 0.14 0.15 -0.55 8.43 8.19 1t17A17 GLY 46 HA2 0.01 0.07 0.36 -0.51 4.01 3.94 1t17A17 GLY 46 HA3 0.01 -0.02 0.42 -0.51 4.01 3.91 1t17A17 ALA 47 H 0.01 0.11 0.19 -0.55 8.40 8.16 1t17A17 ALA 47 HA 0.02 0.24 0.79 -0.75 4.34 4.64 1t17A17 ALA 47 HB3 0.02 -0.05 0.18 -0.04 1.41 1.53 1t17A17 VAL 48 H 0.01 0.72 -0.36 -0.55 8.24 8.06 1t17A17 VAL 48 HA 0.00 0.19 1.11 -0.75 4.13 4.68 1t17A17 VAL 48 HB 0.01 0.07 0.09 -0.04 2.12 2.24 1t17A17 VAL 48 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 1t17A17 VAL 48 HG23 0.01 0.00 -0.10 -0.04 0.95 0.82 1t17A17 SER 49 H 0.00 0.73 0.39 -0.55 8.46 9.04 1t17A17 SER 49 HA 0.01 0.14 1.02 -0.75 4.49 4.90 1t17A17 SER 49 HB2 0.01 0.04 -0.00 -0.04 3.95 3.97 1t17A17 SER 49 HB3 0.01 0.02 -0.16 -0.04 3.93 3.75 1t17A17 THR 50 H 0.00 0.61 0.38 -0.55 8.28 8.72 1t17A17 THR 50 HA 0.01 0.39 1.28 -0.75 4.39 5.32 1t17A17 THR 50 HB -0.00 -0.06 0.13 -0.04 4.32 4.34 1t17A17 THR 50 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.01 1t17A17 VAL 51 H 0.01 0.78 0.40 -0.55 8.24 8.88 1t17A17 VAL 51 HA -0.06 0.13 0.68 -0.75 4.13 4.12 1t17A17 VAL 51 HB -0.07 0.02 -0.57 -0.04 2.12 1.46 1t17A17 VAL 51 HG13 0.01 -0.03 -0.54 -0.04 0.97 0.38 1t17A17 VAL 51 HG23 0.05 -0.02 -0.25 -0.04 0.95 0.69 1t17A17 ASP 52 H -0.19 0.70 0.36 -0.55 8.40 8.72 1t17A17 ASP 52 HA -0.03 0.01 0.63 -0.75 4.63 4.48 1t17A17 ASP 52 HB2 -0.26 -0.02 0.08 -0.04 2.71 2.47 1t17A17 ASP 52 HB3 -0.11 -0.11 0.05 -0.04 2.70 2.49 1t17A17 ALA 53 H 0.06 0.71 0.47 -0.55 8.40 9.09 1t17A17 ALA 53 HA 0.12 0.36 1.21 -0.75 4.34 5.27 1t17A17 ALA 53 HB3 0.13 0.02 0.13 -0.04 1.41 1.64 1t17A17 GLU 54 H 0.15 0.83 0.33 -0.55 8.60 9.37 1t17A17 GLU 54 HA 0.11 0.16 1.15 -0.75 4.29 4.95 1t17A17 GLU 54 HB2 0.11 -0.05 0.01 -0.04 2.09 2.13 1t17A17 GLU 54 HB3 0.15 -0.01 0.17 -0.04 1.99 2.26 1t17A17 GLU 54 HG2 0.04 0.18 -0.13 -0.04 2.34 2.38 1t17A17 GLU 54 HG3 0.04 -0.07 -0.11 -0.04 2.34 2.16 1t17A17 ALA 55 H 0.16 0.45 0.39 -0.55 8.40 8.85 1t17A17 ALA 55 HA 0.09 0.29 1.08 -0.75 4.34 5.04 1t17A17 ALA 55 HB3 0.18 0.01 0.05 -0.04 1.41 1.61 1t17A17 GLN 56 H 0.03 0.49 0.35 -0.55 8.47 8.80 1t17A17 GLN 56 HA -0.08 0.20 1.14 -0.75 4.36 4.87 1t17A17 GLN 56 HB2 -0.04 -0.15 0.16 -0.04 2.15 2.08 1t17A17 GLN 56 HB3 -0.07 -0.03 0.15 -0.04 2.02 2.04 1t17A17 GLN 56 HG2 -0.17 0.00 0.08 -0.04 2.40 2.27 1t17A17 GLN 56 HG3 -0.06 0.02 -0.24 -0.04 2.39 2.08 1t17A17 GLN 56 HE21 -0.05 0.01 -0.08 -0.04 6.97 6.81 1t17A17 GLN 56 HE22 -0.06 0.01 -0.06 -0.04 7.69 7.53 1t17A17 VAL 57 H -0.04 0.36 0.30 -0.55 8.24 8.31 1t17A17 VAL 57 HA 0.04 0.17 0.94 -0.75 4.13 4.52 1t17A17 VAL 57 HB 0.07 0.01 0.04 -0.04 2.12 2.19 1t17A17 VAL 57 HG13 0.21 0.07 -0.13 -0.04 0.97 1.08 1t17A17 VAL 57 HG23 0.18 -0.03 0.17 -0.04 0.95 1.22 1t17A17 GLY 58 H 0.00 0.34 0.07 -0.55 8.43 8.30 1t17A17 GLY 58 HA2 0.00 0.12 0.89 -0.51 4.01 4.50 1t17A17 GLY 58 HA3 0.04 0.10 0.25 -0.51 4.01 3.89 1t17A17 PHE 59 H 0.03 0.15 0.13 -0.55 8.34 8.09 1t17A17 PHE 59 HA 0.06 0.00 0.33 -0.75 4.62 4.26 1t17A17 PHE 59 HB2 -0.02 0.08 -0.59 -0.04 3.15 2.58 1t17A17 PHE 59 HB3 -0.00 0.07 0.13 -0.04 3.06 3.22 1t17A17 PHE 59 HD2 0.07 0.01 0.02 -0.04 7.28 7.34 1t17A17 PHE 59 HE2 0.06 0.00 0.00 -0.04 7.38 7.40 1t17A17 PHE 59 HZ 0.05 -0.00 -0.00 -0.04 7.32 7.33 1t17A17 SER 60 H -0.12 -0.02 -0.73 -0.55 8.46 7.03 1t17A17 SER 60 HA -1.16 0.28 0.83 -0.75 4.49 3.69 1t17A17 SER 60 HB2 -0.15 0.13 -0.17 -0.04 3.95 3.72 1t17A17 SER 60 HB3 -0.21 -0.03 -0.05 -0.04 3.93 3.59 1t17A17 PHE 61 H -0.05 0.01 -0.23 -0.55 8.34 7.53 1t17A17 PHE 61 HA -0.03 0.01 0.24 -0.75 4.62 4.08 1t17A17 PHE 61 HB2 -0.01 0.06 0.10 -0.04 3.15 3.27 1t17A17 PHE 61 HB3 -0.02 -0.02 0.05 -0.04 3.06 3.03 1t17A17 PHE 61 HD2 -0.02 -0.05 -0.20 -0.04 7.28 6.97 1t17A17 PHE 61 HE2 0.05 0.02 -0.05 -0.04 7.38 7.36 1t17A17 PHE 61 HZ 0.06 -0.01 -0.01 -0.04 7.32 7.32 1t17A17 LEU 62 H -0.08 -0.02 -0.88 -0.55 8.37 6.85 1t17A17 LEU 62 HA 0.04 0.15 0.81 -0.75 4.35 4.60 1t17A17 LEU 62 HB2 0.05 0.05 -0.08 -0.04 1.64 1.62 1t17A17 LEU 62 HB3 -0.01 0.07 -0.08 -0.04 1.64 1.58 1t17A17 LEU 62 HG 0.08 -0.01 -0.42 -0.04 1.64 1.24 1t17A17 LEU 62 HD13 0.08 0.01 -0.11 -0.04 0.93 0.87 1t17A17 LEU 62 HD23 0.15 -0.01 -0.06 -0.04 0.89 0.93 1t17A17 ARG 63 H 0.01 0.18 0.01 -0.55 8.46 8.11 1t17A17 ARG 63 HA -0.03 0.19 0.66 -0.75 4.34 4.41 1t17A17 ARG 63 HB2 -0.01 -0.01 0.17 -0.04 1.90 2.00 1t17A17 ARG 63 HB3 -0.04 0.03 0.08 -0.04 1.80 1.82 1t17A17 ARG 63 HG2 -0.03 0.02 0.01 -0.04 1.67 1.63 1t17A17 ARG 63 HG3 -0.03 0.06 0.04 -0.04 1.67 1.70 1t17A17 ARG 63 HD2 -0.02 -0.06 -0.08 -0.04 3.22 3.02 1t17A17 ARG 63 HD3 -0.00 -0.04 -0.09 -0.04 3.22 3.05 1t17A17 GLU 64 H -0.06 0.41 0.35 -0.55 8.60 8.75 1t17A17 GLU 64 HA -0.17 0.16 0.88 -0.75 4.29 4.40 1t17A17 GLU 64 HB2 0.24 0.01 -0.02 -0.04 2.09 2.28 1t17A17 GLU 64 HB3 0.04 0.04 -0.00 -0.04 1.99 2.03 1t17A17 GLU 64 HG2 0.04 0.14 -0.78 -0.04 2.34 1.70 1t17A17 GLU 64 HG3 0.15 -0.05 -0.24 -0.04 2.34 2.17 1t17A17 LYS 65 H -0.57 0.22 0.22 -0.55 8.42 7.73 1t17A17 LYS 65 HA -0.75 0.23 1.09 -0.75 4.32 4.13 1t17A17 LYS 65 HB2 -0.22 0.07 0.03 -0.04 1.87 1.71 1t17A17 LYS 65 HB3 -0.24 -0.03 -0.09 -0.04 1.79 1.40 1t17A17 LYS 65 HG2 -0.15 0.01 -0.05 -0.04 1.46 1.23 1t17A17 LYS 65 HG3 -0.27 -0.06 0.10 -0.04 1.46 1.19 1t17A17 LYS 65 HD2 -0.18 0.03 -0.42 -0.04 1.69 1.07 1t17A17 LYS 65 HD3 -0.10 0.02 -0.12 -0.04 1.68 1.43 1t17A17 LYS 65 HE2 -0.13 -0.02 -0.00 -0.04 2.99 2.80 1t17A17 LYS 65 HE3 -0.08 -0.01 -0.07 -0.04 2.99 2.78 1t17A17 PHE 66 H -0.18 0.73 0.37 -0.55 8.34 8.71 1t17A17 PHE 66 HA -0.13 0.03 0.68 -0.75 4.62 4.45 1t17A17 PHE 66 HB2 0.10 0.04 -0.08 -0.04 3.15 3.17 1t17A17 PHE 66 HB3 -0.15 -0.08 0.13 -0.04 3.06 2.92 1t17A17 PHE 66 HD2 -0.04 0.04 -0.08 -0.04 7.28 7.16 1t17A17 PHE 66 HE2 0.00 0.01 -0.15 -0.04 7.38 7.19 1t17A17 PHE 66 HZ 0.01 -0.01 -0.16 -0.04 7.32 7.12 1t17A17 ALA 67 H 0.05 0.06 0.33 -0.55 8.40 8.29 1t17A17 ALA 67 HA 0.14 0.48 1.24 -0.75 4.34 5.44 1t17A17 ALA 67 HB3 0.05 -0.02 -0.03 -0.04 1.41 1.37 1t17A17 THR 68 H 0.14 0.76 0.45 -0.55 8.28 9.08 1t17A17 THR 68 HA 0.18 -0.07 0.88 -0.75 4.39 4.63 1t17A17 THR 68 HB 0.08 0.11 -0.12 -0.04 4.32 4.36 1t17A17 THR 68 HG23 0.27 -0.02 -0.24 -0.04 1.22 1.18 1t17A17 ARG 69 H 0.06 0.51 0.12 -0.55 8.46 8.60 1t17A17 ARG 69 HA 0.02 0.10 0.66 -0.75 4.34 4.37 1t17A17 ARG 69 HB2 0.02 0.07 0.09 -0.04 1.90 2.05 1t17A17 ARG 69 HB3 0.01 -0.05 0.09 -0.04 1.80 1.80 1t17A17 ARG 69 HG2 -0.00 0.08 -0.10 -0.04 1.67 1.60 1t17A17 ARG 69 HG3 0.00 -0.03 -0.06 -0.04 1.67 1.54 1t17A17 ARG 69 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.11 1t17A17 ARG 69 HD3 -0.01 -0.03 -0.09 -0.04 3.22 3.05 1t17A17 VAL 70 H 0.03 0.70 0.54 -0.55 8.24 8.96 1t17A17 VAL 70 HA 0.04 0.27 1.17 -0.75 4.13 4.86 1t17A17 VAL 70 HB 0.10 -0.04 0.06 -0.04 2.12 2.20 1t17A17 VAL 70 HG13 0.06 0.01 -0.01 -0.04 0.97 0.99 1t17A17 VAL 70 HG23 0.11 0.01 -0.05 -0.04 0.95 0.98 1t17A17 ARG 71 H 0.02 0.83 0.50 -0.55 8.46 9.26 1t17A17 ARG 71 HA 0.01 0.22 1.27 -0.75 4.34 5.09 1t17A17 ARG 71 HB2 0.00 -0.02 -0.05 -0.04 1.90 1.79 1t17A17 ARG 71 HB3 0.00 -0.03 -0.02 -0.04 1.80 1.71 1t17A17 ARG 71 HG2 -0.01 0.16 0.06 -0.04 1.67 1.85 1t17A17 ARG 71 HG3 -0.00 -0.16 0.23 -0.04 1.67 1.69 1t17A17 ARG 71 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 1t17A17 ARG 71 HD3 -0.03 -0.00 -0.08 -0.04 3.22 3.07 1t17A17 ARG 72 H 0.01 0.71 0.43 -0.55 8.46 9.05 1t17A17 ARG 72 HA 0.03 0.33 1.24 -0.75 4.34 5.18 1t17A17 ARG 72 HB2 -0.00 0.07 -0.02 -0.04 1.90 1.91 1t17A17 ARG 72 HB3 -0.01 0.03 0.13 -0.04 1.80 1.90 1t17A17 ARG 72 HG2 -0.06 -0.04 0.04 -0.04 1.67 1.57 1t17A17 ARG 72 HG3 -0.12 0.02 -0.13 -0.04 1.67 1.40 1t17A17 ARG 72 HD2 -0.05 0.00 -0.18 -0.04 3.22 2.95 1t17A17 ARG 72 HD3 -0.05 -0.12 -0.69 -0.04 3.22 2.33 1t17A17 ASP 73 H 0.00 0.51 0.32 -0.55 8.40 8.69 1t17A17 ASP 73 HA -0.00 0.31 1.25 -0.75 4.63 5.43 1t17A17 ASP 73 HB2 0.01 0.10 -0.07 -0.04 2.71 2.71 1t17A17 ASP 73 HB3 0.02 -0.13 0.24 -0.04 2.70 2.79 1t17A17 LYS 74 H -0.01 0.77 0.37 -0.55 8.42 9.00 1t17A17 LYS 74 HA -0.05 0.17 0.77 -0.75 4.32 4.45 1t17A17 LYS 74 HB2 0.03 0.03 0.14 -0.04 1.87 2.03 1t17A17 LYS 74 HB3 -0.04 0.01 0.07 -0.04 1.79 1.80 1t17A17 LYS 74 HG2 0.03 -0.02 0.01 -0.04 1.46 1.44 1t17A17 LYS 74 HG3 0.07 0.01 -0.08 -0.04 1.46 1.42 1t17A17 LYS 74 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 1t17A17 LYS 74 HD3 0.04 -0.05 0.05 -0.04 1.68 1.68 1t17A17 LYS 74 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.98 1t17A17 LYS 74 HE3 0.14 0.01 -0.00 -0.04 2.99 3.09 1t17A17 ASP 75 H 0.02 0.11 0.07 -0.55 8.40 8.05 1t17A17 ASP 75 HA 0.04 0.23 0.77 -0.75 4.63 4.92 1t17A17 ASP 75 HB2 0.02 -0.06 0.16 -0.04 2.71 2.79 1t17A17 ASP 75 HB3 0.02 0.05 -0.05 -0.04 2.70 2.67 1t17A17 ALA 76 H 0.02 -0.13 -0.15 -0.55 8.40 7.60 1t17A17 ALA 76 HA 0.03 0.25 0.85 -0.75 4.34 4.71 1t17A17 ALA 76 HB3 0.03 -0.01 0.03 -0.04 1.41 1.41 1t17A17 ARG 77 H 0.03 0.10 -0.07 -0.55 8.46 7.97 1t17A17 ARG 77 HA 0.03 0.08 0.45 -0.75 4.34 4.14 1t17A17 ARG 77 HB2 0.08 0.16 -0.31 -0.04 1.90 1.80 1t17A17 ARG 77 HB3 0.14 0.10 0.39 -0.04 1.80 2.40 1t17A17 ARG 77 HG2 0.09 -0.02 0.03 -0.04 1.67 1.73 1t17A17 ARG 77 HG3 0.04 -0.05 0.08 -0.04 1.67 1.70 1t17A17 ARG 77 HD2 0.07 0.11 0.01 -0.04 3.22 3.37 1t17A17 ARG 77 HD3 0.05 -0.23 -0.55 -0.04 3.22 2.45 1t17A17 SER 78 H 0.08 0.02 0.09 -0.55 8.46 8.11 1t17A17 SER 78 HA 0.24 0.26 1.12 -0.75 4.49 5.35 1t17A17 SER 78 HB2 0.04 -0.01 -0.06 -0.04 3.95 3.87 1t17A17 SER 78 HB3 0.05 0.03 0.09 -0.04 3.93 4.06 1t17A17 ILE 79 H 0.12 0.42 0.37 -0.55 8.25 8.61 1t17A17 ILE 79 HA 0.10 0.30 1.10 -0.75 4.18 4.92 1t17A17 ILE 79 HB 0.49 0.03 0.23 -0.04 1.89 2.59 1t17A17 ILE 79 HG12 0.23 -0.07 -0.57 -0.04 1.49 1.03 1t17A17 ILE 79 HG13 0.26 0.06 0.10 -0.04 1.21 1.59 1t17A17 ILE 79 HG23 0.31 0.00 -0.03 -0.04 0.93 1.17 1t17A17 ILE 79 HD13 0.07 0.05 0.15 -0.04 0.88 1.10 1t17A17 ASP 80 H 0.02 0.60 0.46 -0.55 8.40 8.93 1t17A17 ASP 80 HA -0.16 0.23 1.18 -0.75 4.63 5.14 1t17A17 ASP 80 HB2 -0.04 -0.06 -0.07 -0.04 2.71 2.50 1t17A17 ASP 80 HB3 -0.04 -0.03 0.03 -0.04 2.70 2.61 1t17A17 VAL 81 H -0.16 0.56 0.45 -0.55 8.24 8.54 1t17A17 VAL 81 HA -0.01 0.42 1.03 -0.75 4.13 4.81 1t17A17 VAL 81 HB -0.10 -0.06 0.11 -0.04 2.12 2.03 1t17A17 VAL 81 HG13 0.05 -0.02 -0.27 -0.04 0.97 0.69 1t17A17 VAL 81 HG23 0.10 0.00 -0.29 -0.04 0.95 0.72 1t17A17 SER 82 H -0.01 0.55 0.30 -0.55 8.46 8.75 1t17A17 SER 82 HA -0.10 0.22 1.08 -0.75 4.49 4.94 1t17A17 SER 82 HB2 -0.03 0.05 0.07 -0.04 3.95 3.99 1t17A17 SER 82 HB3 -0.07 -0.02 0.21 -0.04 3.93 4.01 1t17A17 LEU 83 H -0.13 0.19 0.25 -0.55 8.37 8.13 1t17A17 LEU 83 HA 0.10 -0.00 0.52 -0.75 4.35 4.21 1t17A17 LEU 83 HB2 -0.08 0.03 0.08 -0.04 1.64 1.62 1t17A17 LEU 83 HB3 0.05 0.06 -0.01 -0.04 1.64 1.70 1t17A17 LEU 83 HG -0.67 0.14 0.14 -0.04 1.64 1.21 1t17A17 LEU 83 HD13 -0.24 0.03 0.14 -0.04 0.93 0.82 1t17A17 LEU 83 HD23 -1.37 0.03 -0.28 -0.04 0.89 -0.78 1t17A17 LEU 84 H 0.37 0.12 0.39 -0.55 8.37 8.70 1t17A17 LEU 84 HA 0.09 0.25 0.99 -0.75 4.35 4.92 1t17A17 LEU 84 HB2 0.09 -0.03 -0.04 -0.04 1.64 1.62 1t17A17 LEU 84 HB3 0.16 -0.04 -0.14 -0.04 1.64 1.57 1t17A17 LEU 84 HG 0.17 0.06 -0.14 -0.04 1.64 1.69 1t17A17 LEU 84 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 1t17A17 LEU 84 HD23 0.15 -0.03 -0.16 -0.04 0.89 0.80 1t17A17 TYR 85 H 0.25 -0.02 0.31 -0.55 8.29 8.28 1t17A17 TYR 85 HA 0.03 0.26 0.85 -0.75 4.56 4.95 1t17A17 TYR 85 HB2 -0.01 -0.09 -0.06 -0.04 3.06 2.86 1t17A17 TYR 85 HB3 -0.05 -0.02 -0.05 -0.04 2.98 2.82 1t17A17 TYR 85 HD2 -0.02 -0.01 -0.11 -0.04 7.15 6.96 1t17A17 TYR 85 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 1t17A17 GLY 86 H -0.00 0.01 0.36 -0.55 8.43 8.25 1t17A17 GLY 86 HA2 -0.46 0.06 0.51 -0.51 4.01 3.61 1t17A17 GLY 86 HA3 -2.16 -0.01 0.45 -0.51 4.01 1.79 1t17A17 PRO 87 HA -0.02 0.21 0.61 -0.51 4.44 4.74 1t17A17 PRO 87 HB2 0.01 -0.01 0.09 -0.04 2.28 2.33 1t17A17 PRO 87 HB3 -0.01 0.03 0.16 -0.04 2.02 2.16 1t17A17 PRO 87 HG2 -0.00 0.00 0.09 -0.04 2.03 2.08 1t17A17 PRO 87 HG3 -0.03 0.02 0.11 -0.04 2.03 2.09 1t17A17 PRO 87 HD2 -0.21 0.06 0.29 -0.04 3.68 3.78 1t17A17 PRO 87 HD3 -0.15 0.08 0.24 -0.04 3.65 3.77 1t17A17 PHE 88 H -0.55 -0.11 -0.42 -0.55 8.34 6.70 1t17A17 PHE 88 HA 0.00 0.03 0.26 -0.75 4.62 4.16 1t17A17 PHE 88 HB2 -0.08 -0.11 -0.03 -0.04 3.15 2.89 1t17A17 PHE 88 HB3 -0.11 0.01 0.04 -0.04 3.06 2.96 1t17A17 PHE 88 HD2 -0.09 0.08 -0.32 -0.04 7.28 6.91 1t17A17 PHE 88 HE2 0.03 0.08 -0.12 -0.04 7.38 7.33 1t17A17 PHE 88 HZ 0.05 -0.21 0.23 -0.04 7.32 7.35 1t17A17 LYS 89 H 0.10 0.03 0.11 -0.55 8.42 8.10 1t17A17 LYS 89 HA 0.06 0.29 0.90 -0.75 4.32 4.82 1t17A17 LYS 89 HB2 0.05 0.03 0.02 -0.04 1.87 1.92 1t17A17 LYS 89 HB3 0.02 -0.07 0.15 -0.04 1.79 1.84 1t17A17 LYS 89 HG2 0.00 0.03 0.01 -0.04 1.46 1.46 1t17A17 LYS 89 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.41 1t17A17 LYS 89 HD2 -0.02 -0.06 -0.07 -0.04 1.69 1.50 1t17A17 LYS 89 HD3 -0.05 0.02 -0.58 -0.04 1.68 1.03 1t17A17 LYS 89 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1t17A17 LYS 89 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1t17A17 ARG 90 H -0.09 0.10 0.13 -0.55 8.46 8.05 1t17A17 ARG 90 HA -0.22 0.23 0.88 -0.75 4.34 4.47 1t17A17 ARG 90 HB2 -0.08 -0.06 -0.06 -0.04 1.90 1.67 1t17A17 ARG 90 HB3 -0.12 0.03 -0.16 -0.04 1.80 1.52 1t17A17 ARG 90 HG2 -0.13 -0.01 0.00 -0.04 1.67 1.50 1t17A17 ARG 90 HG3 -0.09 0.08 -0.08 -0.04 1.67 1.55 1t17A17 ARG 90 HD2 -0.06 -0.01 -0.06 -0.04 3.22 3.05 1t17A17 ARG 90 HD3 -0.08 0.03 -0.08 -0.04 3.22 3.05 1t17A17 LEU 91 H -0.38 0.29 0.06 -0.55 8.37 7.79 1t17A17 LEU 91 HA -0.19 0.26 0.60 -0.75 4.35 4.27 1t17A17 LEU 91 HB2 -0.49 -0.12 -0.34 -0.04 1.64 0.64 1t17A17 LEU 91 HB3 -0.55 -0.05 -0.06 -0.04 1.64 0.95 1t17A17 LEU 91 HG -0.06 0.38 0.35 -0.04 1.64 2.26 1t17A17 LEU 91 HD13 -0.18 -0.05 0.05 -0.04 0.93 0.70 1t17A17 LEU 91 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.67 1t17A17 ASN 92 H -0.14 1.04 0.41 -0.55 8.53 9.29 1t17A17 ASN 92 HA -0.15 0.16 0.78 -0.75 4.76 4.79 1t17A17 ASN 92 HB2 -0.16 -0.10 -0.14 -0.04 2.88 2.44 1t17A17 ASN 92 HB3 -0.18 0.00 -0.07 -0.04 2.79 2.51 1t17A17 ASN 92 HD21 -0.17 -0.04 -0.14 -0.04 7.03 6.64 1t17A17 ASN 92 HD22 -0.12 -0.08 0.15 -0.04 7.74 7.64 1t17A17 ASN 93 H -0.20 0.66 0.39 -0.55 8.53 8.83 1t17A17 ASN 93 HA -0.45 0.25 1.09 -0.75 4.76 4.90 1t17A17 ASN 93 HB2 -0.09 -0.07 -0.08 -0.04 2.88 2.60 1t17A17 ASN 93 HB3 -0.40 -0.00 -0.12 -0.04 2.79 2.23 1t17A17 ASN 93 HD21 0.17 -0.03 -0.14 -0.04 7.03 6.99 1t17A17 ASN 93 HD22 0.32 -0.00 -0.08 -0.04 7.74 7.93 1t17A17 GLY 94 H -1.15 0.61 0.36 -0.55 8.43 7.71 1t17A17 GLY 94 HA2 -0.54 0.21 0.98 -0.51 4.01 4.16 1t17A17 GLY 94 HA3 -0.45 -0.02 0.40 -0.51 4.01 3.43 1t17A17 TRP 95 H -0.23 0.59 0.27 -0.55 7.97 8.05 1t17A17 TRP 95 HA -0.40 0.30 1.13 -0.75 4.62 4.90 1t17A17 TRP 95 HB2 0.15 -0.02 0.11 -0.04 3.23 3.43 1t17A17 TRP 95 HB3 -0.21 0.03 -0.00 -0.04 3.23 3.00 1t17A17 TRP 95 HD1 -0.00 0.03 -0.12 -0.04 7.22 7.09 1t17A17 TRP 95 HE1 -0.03 -0.01 -0.17 -0.04 10.20 9.95 1t17A17 TRP 95 HE3 -1.25 0.09 0.21 -0.04 7.59 6.60 1t17A17 TRP 95 HZ2 -0.05 -0.01 -0.11 -0.04 7.44 7.24 1t17A17 TRP 95 HZ3 -0.58 -0.09 -0.06 -0.04 7.13 6.37 1t17A17 TRP 95 HH2 -0.08 -0.02 -0.13 -0.04 7.19 6.92 1t17A17 ARG 96 H -0.28 0.60 0.37 -0.55 8.46 8.59 1t17A17 ARG 96 HA -0.25 0.20 1.19 -0.75 4.34 4.73 1t17A17 ARG 96 HB2 -0.12 -0.06 0.20 -0.04 1.90 1.87 1t17A17 ARG 96 HB3 -0.08 0.05 0.05 -0.04 1.80 1.77 1t17A17 ARG 96 HG2 -0.11 0.01 -0.19 -0.04 1.67 1.33 1t17A17 ARG 96 HG3 -0.10 -0.01 -0.04 -0.04 1.67 1.47 1t17A17 ARG 96 HD2 -0.03 0.05 0.02 -0.04 3.22 3.23 1t17A17 ARG 96 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.14 1t17A17 PHE 97 H 0.14 0.43 0.29 -0.55 8.34 8.65 1t17A17 PHE 97 HA 0.08 0.20 0.99 -0.75 4.62 5.12 1t17A17 PHE 97 HB2 0.06 0.06 0.13 -0.04 3.15 3.36 1t17A17 PHE 97 HB3 0.07 -0.05 0.02 -0.04 3.06 3.06 1t17A17 PHE 97 HD2 0.06 0.16 -0.05 -0.04 7.28 7.41 1t17A17 PHE 97 HE2 0.11 0.04 -0.20 -0.04 7.38 7.28 1t17A17 PHE 97 HZ 0.13 0.09 -0.24 -0.04 7.32 7.26 1t17A17 MET 98 H 0.12 0.44 0.25 -0.55 8.47 8.74 1t17A17 MET 98 HA 0.11 0.20 0.85 -0.75 4.52 4.93 1t17A17 MET 98 HB2 0.05 -0.10 -0.10 -0.04 2.15 1.96 1t17A17 MET 98 HB3 0.05 0.01 -0.03 -0.04 2.03 2.02 1t17A17 MET 98 HG2 0.05 0.03 0.11 -0.04 2.63 2.78 1t17A17 MET 98 HG3 0.08 0.17 0.17 -0.04 2.56 2.93 1t17A17 MET 98 HE3 0.03 -0.00 0.02 -0.04 2.10 2.10 1t17A17 PRO 99 HA 0.07 0.03 0.59 -0.51 4.44 4.61 1t17A17 PRO 99 HB2 0.05 0.06 -0.05 -0.04 2.28 2.30 1t17A17 PRO 99 HB3 0.07 0.01 0.06 -0.04 2.02 2.12 1t17A17 PRO 99 HG2 0.06 0.03 0.08 -0.04 2.03 2.16 1t17A17 PRO 99 HG3 0.08 0.02 0.08 -0.04 2.03 2.16 1t17A17 PRO 99 HD2 0.07 0.12 0.25 -0.04 3.68 4.08 1t17A17 PRO 99 HD3 0.10 0.17 0.20 -0.04 3.65 4.07 1t17A17 GLU 100 H 0.03 0.38 0.13 -0.55 8.60 8.59 1t17A17 GLU 100 HA 0.02 0.06 0.38 -0.75 4.29 4.01 1t17A17 GLU 100 HB2 0.01 -0.12 0.08 -0.04 2.09 2.03 1t17A17 GLU 100 HB3 0.02 0.11 0.13 -0.04 1.99 2.21 1t17A17 GLU 100 HG2 0.03 0.16 -0.52 -0.04 2.34 1.97 1t17A17 GLU 100 HG3 0.03 0.04 -0.03 -0.04 2.34 2.33 1t17A17 GLY 101 H 0.01 0.08 0.12 -0.55 8.43 8.10 1t17A17 GLY 101 HA2 0.00 0.02 0.34 -0.51 4.01 3.87 1t17A17 GLY 101 HA3 -0.00 -0.05 0.41 -0.51 4.01 3.86 1t17A17 ASP 102 H -0.01 0.01 0.25 -0.55 8.40 8.10 1t17A17 ASP 102 HA -0.00 0.20 0.88 -0.75 4.63 4.96 1t17A17 ASP 102 HB2 -0.02 0.02 0.12 -0.04 2.71 2.79 1t17A17 ASP 102 HB3 -0.01 -0.05 0.07 -0.04 2.70 2.67 1t17A17 ALA 103 H -0.01 0.00 0.16 -0.55 8.40 8.01 1t17A17 ALA 103 HA -0.03 0.19 0.88 -0.75 4.34 4.63 1t17A17 ALA 103 HB3 -0.06 -0.03 -0.23 -0.04 1.41 1.05 1t17A17 THR 104 H 0.02 0.43 0.12 -0.55 8.28 8.30 1t17A17 THR 104 HA 0.05 0.13 0.90 -0.75 4.39 4.72 1t17A17 THR 104 HB 0.09 0.11 0.14 -0.04 4.32 4.62 1t17A17 THR 104 HG23 0.14 -0.03 -0.15 -0.04 1.22 1.15 1t17A17 ARG 105 H 0.05 0.44 0.27 -0.55 8.46 8.68 1t17A17 ARG 105 HA 0.01 0.26 1.25 -0.75 4.34 5.11 1t17A17 ARG 105 HB2 0.01 -0.04 -0.03 -0.04 1.90 1.79 1t17A17 ARG 105 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 1t17A17 ARG 105 HG2 -0.00 -0.04 -0.15 -0.04 1.67 1.43 1t17A17 ARG 105 HG3 -0.01 0.22 -0.06 -0.04 1.67 1.78 1t17A17 ARG 105 HD2 -0.01 -0.02 -0.17 -0.04 3.22 2.99 1t17A17 ARG 105 HD3 -0.00 -0.03 -0.11 -0.04 3.22 3.04 1t17A17 VAL 106 H -0.01 0.70 0.35 -0.55 8.24 8.73 1t17A17 VAL 106 HA 0.01 0.32 1.18 -0.75 4.13 4.89 1t17A17 VAL 106 HB -0.10 -0.08 0.10 -0.04 2.12 2.00 1t17A17 VAL 106 HG13 0.13 0.02 -0.16 -0.04 0.97 0.92 1t17A17 VAL 106 HG23 0.16 0.00 -0.18 -0.04 0.95 0.89 1t17A17 GLU 107 H -0.06 0.52 0.31 -0.55 8.60 8.82 1t17A17 GLU 107 HA 0.07 0.24 1.08 -0.75 4.29 4.92 1t17A17 GLU 107 HB2 -0.04 -0.08 0.16 -0.04 2.09 2.10 1t17A17 GLU 107 HB3 -0.00 0.01 0.04 -0.04 1.99 1.99 1t17A17 GLU 107 HG2 -0.01 -0.02 -0.23 -0.04 2.34 2.05 1t17A17 GLU 107 HG3 -0.03 0.04 -0.02 -0.04 2.34 2.28 1t17A17 PHE 108 H 0.27 0.87 0.43 -0.55 8.34 9.36 1t17A17 PHE 108 HA 0.42 0.27 1.14 -0.75 4.62 5.69 1t17A17 PHE 108 HB2 0.14 0.04 0.21 -0.04 3.15 3.50 1t17A17 PHE 108 HB3 0.39 -0.03 0.06 -0.04 3.06 3.44 1t17A17 PHE 108 HD2 0.11 -0.04 -0.37 -0.04 7.28 6.94 1t17A17 PHE 108 HE2 -0.30 -0.01 -0.11 -0.04 7.38 6.91 1t17A17 PHE 108 HZ -0.46 0.00 -0.09 -0.04 7.32 6.74 1t17A17 VAL 109 H -0.32 0.65 0.31 -0.55 8.24 8.32 1t17A17 VAL 109 HA -0.04 0.26 1.17 -0.75 4.13 4.77 1t17A17 VAL 109 HB -0.15 0.03 -0.01 -0.04 2.12 1.94 1t17A17 VAL 109 HG13 -0.07 -0.03 -0.18 -0.04 0.97 0.64 1t17A17 VAL 109 HG23 -0.32 0.02 0.14 -0.04 0.95 0.75 1t17A17 ILE 110 H 0.01 0.62 0.35 -0.55 8.25 8.68 1t17A17 ILE 110 HA -0.17 0.18 1.12 -0.75 4.18 4.55 1t17A17 ILE 110 HB 0.22 0.01 0.05 -0.04 1.89 2.13 1t17A17 ILE 110 HG12 0.35 0.03 -0.39 -0.04 1.49 1.44 1t17A17 ILE 110 HG13 0.50 -0.02 -0.09 -0.04 1.21 1.56 1t17A17 ILE 110 HG23 0.29 0.00 -0.16 -0.04 0.93 1.02 1t17A17 ILE 110 HD13 0.19 0.06 0.16 -0.04 0.88 1.25 1t17A17 GLU 111 H -0.09 0.71 0.40 -0.55 8.60 9.07 1t17A17 GLU 111 HA -0.33 0.26 1.09 -0.75 4.29 4.55 1t17A17 GLU 111 HB2 -0.17 -0.02 0.07 -0.04 2.09 1.93 1t17A17 GLU 111 HB3 -0.18 -0.01 -0.09 -0.04 1.99 1.67 1t17A17 GLU 111 HG2 -0.18 0.09 -0.02 -0.04 2.34 2.18 1t17A17 GLU 111 HG3 -0.16 -0.06 -0.48 -0.04 2.34 1.59 1t17A17 PHE 112 H -0.73 0.72 0.31 -0.55 8.34 8.08 1t17A17 PHE 112 HA -0.21 0.15 0.94 -0.75 4.62 4.75 1t17A17 PHE 112 HB2 -0.43 -0.06 0.03 -0.04 3.15 2.64 1t17A17 PHE 112 HB3 -0.21 0.04 -0.12 -0.04 3.06 2.73 1t17A17 PHE 112 HD2 -0.16 -0.06 -0.35 -0.04 7.28 6.67 1t17A17 PHE 112 HE2 0.16 -0.01 -0.09 -0.04 7.38 7.40 1t17A17 PHE 112 HZ 0.09 -0.04 -0.08 -0.04 7.32 7.25 1t17A17 ALA 113 H -0.09 0.17 0.24 -0.55 8.40 8.17 1t17A17 ALA 113 HA 0.06 0.07 1.01 -0.75 4.34 4.73 1t17A17 ALA 113 HB3 -0.02 0.03 0.16 -0.04 1.41 1.53 1t17A17 PHE 114 H 0.19 0.13 0.12 -0.55 8.34 8.21 1t17A17 PHE 114 HA 0.01 0.20 0.78 -0.75 4.62 4.86 1t17A17 PHE 114 HB2 -0.07 0.02 0.03 -0.04 3.15 3.08 1t17A17 PHE 114 HB3 -0.04 -0.09 -0.03 -0.04 3.06 2.86 1t17A17 PHE 114 HD2 0.00 -0.02 0.01 -0.04 7.28 7.23 1t17A17 PHE 114 HE2 -0.36 0.03 -0.08 -0.04 7.38 6.93 1t17A17 PHE 114 HZ -0.31 0.05 -0.08 -0.04 7.32 6.94 1t17A17 LYS 115 H 0.26 0.06 0.14 -0.55 8.42 8.32 1t17A17 LYS 115 HA 0.09 0.24 0.74 -0.75 4.32 4.64 1t17A17 LYS 115 HB2 0.09 -0.07 0.14 -0.04 1.87 1.99 1t17A17 LYS 115 HB3 0.07 0.05 0.05 -0.04 1.79 1.91 1t17A17 LYS 115 HG2 0.08 0.06 -0.00 -0.04 1.46 1.56 1t17A17 LYS 115 HG3 0.10 0.05 -0.16 -0.04 1.46 1.41 1t17A17 LYS 115 HD2 0.13 0.07 0.01 -0.04 1.69 1.86 1t17A17 LYS 115 HD3 0.21 -0.12 0.11 -0.04 1.68 1.84 1t17A17 LYS 115 HE2 0.12 0.01 0.02 -0.04 2.99 3.10 1t17A17 LYS 115 HE3 0.09 -0.03 0.03 -0.04 2.99 3.04 1t17A17 SER 116 H 0.05 0.04 0.12 -0.55 8.46 8.13 1t17A17 SER 116 HA 0.02 0.21 0.65 -0.75 4.49 4.62 1t17A17 SER 116 HB2 -0.00 0.16 0.13 -0.04 3.95 4.20 1t17A17 SER 116 HB3 -0.03 0.06 0.20 -0.04 3.93 4.12 1t17A17 ALA 117 H 0.02 0.27 0.22 -0.55 8.40 8.37 1t17A17 ALA 117 HA 0.04 0.14 0.39 -0.75 4.34 4.15 1t17A17 ALA 117 HB3 0.05 0.05 0.10 -0.04 1.41 1.57 1t17A17 LEU 118 H -0.01 0.05 -0.18 -0.55 8.37 7.69 1t17A17 LEU 118 HA 0.01 0.19 0.54 -0.75 4.35 4.33 1t17A17 LEU 118 HB2 -0.01 -0.05 0.12 -0.04 1.64 1.66 1t17A17 LEU 118 HB3 -0.02 0.07 -0.03 -0.04 1.64 1.62 1t17A17 LEU 118 HG 0.00 0.05 0.02 -0.04 1.64 1.68 1t17A17 LEU 118 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1t17A17 LEU 118 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1t17A17 LEU 119 H -0.09 0.05 -0.12 -0.55 8.37 7.67 1t17A17 LEU 119 HA -0.16 0.10 0.42 -0.75 4.35 3.96 1t17A17 LEU 119 HB2 -0.20 -0.06 0.12 -0.04 1.64 1.46 1t17A17 LEU 119 HB3 -0.43 0.06 0.04 -0.04 1.64 1.28 1t17A17 LEU 119 HG -0.07 -0.05 0.04 -0.04 1.64 1.53 1t17A17 LEU 119 HD13 -0.06 0.02 0.02 -0.04 0.93 0.87 1t17A17 LEU 119 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.80 1t17A17 ASP 120 H -0.17 0.32 -0.58 -0.55 8.40 7.43 1t17A17 ASP 120 HA -0.22 0.00 0.32 -0.75 4.63 3.98 1t17A17 ASP 120 HB2 -0.16 0.08 0.15 -0.04 2.71 2.75 1t17A17 ASP 120 HB3 -0.64 0.10 0.00 -0.04 2.70 2.12 1t17A17 ALA 121 H -0.02 0.37 -0.17 -0.55 8.40 8.03 1t17A17 ALA 121 HA 0.24 0.11 0.48 -0.75 4.34 4.41 1t17A17 ALA 121 HB3 0.13 0.04 0.08 -0.04 1.41 1.62 1t17A17 MET 122 H -0.05 0.55 -0.08 -0.55 8.47 8.34 1t17A17 MET 122 HA 0.00 0.06 0.39 -0.75 4.52 4.22 1t17A17 MET 122 HB2 -0.06 0.14 0.15 -0.04 2.15 2.33 1t17A17 MET 122 HB3 -0.07 0.02 0.00 -0.04 2.03 1.94 1t17A17 MET 122 HG2 0.01 0.00 0.06 -0.04 2.63 2.66 1t17A17 MET 122 HG3 -0.00 0.00 0.00 -0.04 2.56 2.52 1t17A17 MET 122 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.02 1t17A17 LEU 123 H -0.21 0.93 -0.09 -0.55 8.37 8.45 1t17A17 LEU 123 HA -0.08 0.06 0.56 -0.75 4.35 4.13 1t17A17 LEU 123 HB2 -0.69 0.21 0.17 -0.04 1.64 1.29 1t17A17 LEU 123 HB3 -0.12 -0.01 -0.03 -0.04 1.64 1.43 1t17A17 LEU 123 HG -0.28 -0.06 0.02 -0.04 1.64 1.28 1t17A17 LEU 123 HD13 -0.98 -0.01 -0.04 -0.04 0.93 -0.15 1t17A17 LEU 123 HD23 -0.10 0.01 0.01 -0.04 0.89 0.77 1t17A17 ALA 124 H 0.08 0.60 -0.09 -0.55 8.40 8.44 1t17A17 ALA 124 HA 0.29 -0.00 0.34 -0.75 4.34 4.22 1t17A17 ALA 124 HB3 0.38 -0.01 0.10 -0.04 1.41 1.84 1t17A17 ALA 125 H 0.02 0.10 -1.09 -0.55 8.40 6.88 1t17A17 ALA 125 HA 0.01 0.07 0.62 -0.75 4.34 4.28 1t17A17 ALA 125 HB3 0.04 -0.00 0.13 -0.04 1.41 1.53 1t17A17 ASN 126 H 0.02 0.49 0.10 -0.55 8.53 8.59 1t17A17 ASN 126 HA 0.05 0.02 0.47 -0.75 4.76 4.56 1t17A17 ASN 126 HB2 0.06 -0.06 0.13 -0.04 2.88 2.97 1t17A17 ASN 126 HB3 0.05 0.09 0.19 -0.04 2.79 3.08 1t17A17 ASN 126 HD21 0.01 0.06 0.14 -0.04 7.03 7.19 1t17A17 ASN 126 HD22 -0.03 -0.06 0.09 -0.04 7.74 7.70 1t17A17 VAL 127 H 0.04 0.45 -0.46 -0.55 8.24 7.72 1t17A17 VAL 127 HA 0.09 0.00 0.29 -0.75 4.13 3.76 1t17A17 VAL 127 HB 0.09 0.08 0.08 -0.04 2.12 2.33 1t17A17 VAL 127 HG13 0.09 -0.01 -0.15 -0.04 0.97 0.85 1t17A17 VAL 127 HG23 0.24 -0.02 -0.06 -0.04 0.95 1.08 1t17A17 ASP 128 H 0.12 0.39 -0.46 -0.55 8.40 7.90 1t17A17 ASP 128 HA 0.16 0.05 0.34 -0.75 4.63 4.43 1t17A17 ASP 128 HB2 0.25 0.10 0.13 -0.04 2.71 3.15 1t17A17 ASP 128 HB3 0.11 0.02 0.09 -0.04 2.70 2.87 1t17A17 ARG 129 H 0.07 0.22 -0.11 -0.55 8.46 8.10 1t17A17 ARG 129 HA 0.03 0.01 0.40 -0.75 4.34 4.03 1t17A17 ARG 129 HB2 0.05 0.15 0.23 -0.04 1.90 2.29 1t17A17 ARG 129 HB3 0.04 -0.05 0.05 -0.04 1.80 1.80 1t17A17 ARG 129 HG2 0.06 -0.00 0.12 -0.04 1.67 1.80 1t17A17 ARG 129 HG3 0.05 -0.01 0.09 -0.04 1.67 1.76 1t17A17 ARG 129 HD2 0.04 0.00 0.03 -0.04 3.22 3.25 1t17A17 ARG 129 HD3 0.03 -0.03 0.06 -0.04 3.22 3.24 1t17A17 ALA 130 H 0.06 0.68 -0.10 -0.55 8.40 8.49 1t17A17 ALA 130 HA 0.05 -0.03 0.41 -0.75 4.34 4.01 1t17A17 ALA 130 HB3 0.11 0.04 0.05 -0.04 1.41 1.58 1t17A17 ALA 131 H 0.04 0.58 -0.25 -0.55 8.40 8.21 1t17A17 ALA 131 HA -0.17 -0.01 0.42 -0.75 4.34 3.82 1t17A17 ALA 131 HB3 0.06 0.04 0.07 -0.04 1.41 1.54 1t17A17 GLY 132 H -0.04 0.44 -0.32 -0.55 8.43 7.97 1t17A17 GLY 132 HA2 -0.07 0.00 0.46 -0.51 4.01 3.88 1t17A17 GLY 132 HA3 -0.03 0.06 0.35 -0.51 4.01 3.87 1t17A17 LYS 133 H -0.09 0.53 -0.04 -0.55 8.42 8.27 1t17A17 LYS 133 HA -0.02 0.05 0.53 -0.75 4.32 4.12 1t17A17 LYS 133 HB2 0.05 -0.03 0.07 -0.04 1.87 1.92 1t17A17 LYS 133 HB3 0.00 0.09 0.13 -0.04 1.79 1.97 1t17A17 LYS 133 HG2 -0.16 0.20 0.19 -0.04 1.46 1.65 1t17A17 LYS 133 HG3 0.12 -0.06 -0.27 -0.04 1.46 1.21 1t17A17 LYS 133 HD2 0.36 -0.17 0.03 -0.04 1.69 1.86 1t17A17 LYS 133 HD3 0.12 -0.00 -0.02 -0.04 1.68 1.73 1t17A17 LYS 133 HE2 0.05 0.07 -0.02 -0.04 2.99 3.06 1t17A17 LYS 133 HE3 0.15 -0.00 0.07 -0.04 2.99 3.17 1t17A17 LEU 134 H -0.55 0.77 0.04 -0.55 8.37 8.08 1t17A17 LEU 134 HA -1.38 0.01 0.38 -0.75 4.35 2.61 1t17A17 LEU 134 HB2 -3.80 -0.02 0.03 -0.04 1.64 -2.19 1t17A17 LEU 134 HB3 -1.74 0.14 0.11 -0.04 1.64 0.11 1t17A17 LEU 134 HG -0.52 0.15 0.17 -0.04 1.64 1.40 1t17A17 LEU 134 HD13 -0.48 -0.03 -0.32 -0.04 0.93 0.06 1t17A17 LEU 134 HD23 -0.29 -0.00 -0.10 -0.04 0.89 0.46 1t17A17 ILE 135 H -0.34 0.59 -0.34 -0.55 8.25 7.61 1t17A17 ILE 135 HA -0.20 0.00 0.40 -0.75 4.18 3.64 1t17A17 ILE 135 HB -0.16 0.17 0.22 -0.04 1.89 2.08 1t17A17 ILE 135 HG12 -0.46 -0.09 0.00 -0.04 1.49 0.90 1t17A17 ILE 135 HG13 -0.40 0.11 0.09 -0.04 1.21 0.96 1t17A17 ILE 135 HG23 -0.07 -0.03 -0.14 -0.04 0.93 0.66 1t17A17 ILE 135 HD13 -0.24 -0.03 -0.09 -0.04 0.88 0.48 1t17A17 ALA 136 H -0.07 0.55 -0.17 -0.55 8.40 8.16 1t17A17 ALA 136 HA 0.05 -0.03 0.42 -0.75 4.34 4.02 1t17A17 ALA 136 HB3 0.03 0.02 0.15 -0.04 1.41 1.56 1t17A17 CYS 137 H 0.01 0.51 -0.45 -0.55 8.50 8.02 1t17A17 CYS 137 HA 0.23 -0.02 0.40 -0.75 4.58 4.44 1t17A17 CYS 137 HB2 0.29 0.01 0.08 -0.04 2.97 3.31 1t17A17 CYS 137 HB3 0.26 0.19 0.18 -0.04 2.97 3.55 1t17A17 PHE 138 H 0.20 0.57 -0.03 -0.55 8.34 8.53 1t17A17 PHE 138 HA 0.09 0.02 0.41 -0.75 4.62 4.39 1t17A17 PHE 138 HB2 0.04 0.03 0.09 -0.04 3.15 3.27 1t17A17 PHE 138 HB3 -0.02 0.16 0.19 -0.04 3.06 3.34 1t17A17 PHE 138 HD2 0.07 0.03 -0.12 -0.04 7.28 7.22 1t17A17 PHE 138 HE2 0.12 0.05 -0.08 -0.04 7.38 7.43 1t17A17 PHE 138 HZ 0.10 -0.08 -0.29 -0.04 7.32 7.01 1t17A17 GLU 139 H 0.19 0.70 -0.11 -0.55 8.60 8.83 1t17A17 GLU 139 HA 0.10 -0.00 0.39 -0.75 4.29 4.03 1t17A17 GLU 139 HB2 0.15 0.14 0.09 -0.04 2.09 2.43 1t17A17 GLU 139 HB3 0.10 0.05 0.10 -0.04 1.99 2.19 1t17A17 GLU 139 HG2 0.28 -0.06 0.02 -0.04 2.34 2.53 1t17A17 GLU 139 HG3 0.25 -0.01 0.02 -0.04 2.34 2.55 1t17A17 ALA 140 H 0.06 0.83 -0.06 -0.55 8.40 8.68 1t17A17 ALA 140 HA 0.02 -0.01 0.42 -0.75 4.34 4.00 1t17A17 ALA 140 HB3 0.05 0.08 0.12 -0.04 1.41 1.62 1t17A17 ARG 141 H -0.02 0.56 -0.25 -0.55 8.46 8.19 1t17A17 ARG 141 HA -0.05 0.01 0.41 -0.75 4.34 3.96 1t17A17 ARG 141 HB2 -0.02 0.20 0.22 -0.04 1.90 2.25 1t17A17 ARG 141 HB3 -0.14 -0.02 -0.03 -0.04 1.80 1.57 1t17A17 ARG 141 HG2 0.03 -0.02 0.06 -0.04 1.67 1.70 1t17A17 ARG 141 HG3 0.10 -0.03 0.04 -0.04 1.67 1.74 1t17A17 ARG 141 HD2 0.03 -0.04 0.02 -0.04 3.22 3.19 1t17A17 ARG 141 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.18 1t17A17 ALA 142 H -0.34 0.54 -0.24 -0.55 8.40 7.82 1t17A17 ALA 142 HA -0.42 -0.02 0.47 -0.75 4.34 3.62 1t17A17 ALA 142 HB3 -1.00 0.04 0.13 -0.04 1.41 0.53 1t17A17 GLN 143 H -0.16 0.58 -0.08 -0.55 8.47 8.28 1t17A17 GLN 143 HA -0.04 0.03 0.53 -0.75 4.36 4.13 1t17A17 GLN 143 HB2 0.02 0.12 0.16 -0.04 2.15 2.40 1t17A17 GLN 143 HB3 0.01 0.02 -0.01 -0.04 2.02 2.00 1t17A17 GLN 143 HG2 0.05 -0.04 0.04 -0.04 2.40 2.41 1t17A17 GLN 143 HG3 0.12 0.01 0.05 -0.04 2.39 2.52 1t17A17 GLN 143 HE21 0.20 0.02 -0.01 -0.04 6.97 7.14 1t17A17 GLN 143 HE22 0.09 -0.02 -0.01 -0.04 7.69 7.71 1t17A17 GLN 144 H -0.07 0.55 -0.15 -0.55 8.47 8.24 1t17A17 GLN 144 HA -0.03 0.03 0.45 -0.75 4.36 4.06 1t17A17 GLN 144 HB2 -0.03 -0.00 0.08 -0.04 2.15 2.16 1t17A17 GLN 144 HB3 -0.05 0.03 0.16 -0.04 2.02 2.12 1t17A17 GLN 144 HG2 -0.03 0.04 -0.09 -0.04 2.40 2.27 1t17A17 GLN 144 HG3 -0.03 -0.05 0.04 -0.04 2.39 2.32 1t17A17 GLN 144 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.87 1t17A17 GLN 144 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 1t17A17 LEU 145 H -0.11 0.38 -0.30 -0.55 8.37 7.80 1t17A17 LEU 145 HA -0.08 0.08 0.58 -0.75 4.35 4.17 1t17A17 LEU 145 HB2 -0.13 0.22 0.17 -0.04 1.64 1.86 1t17A17 LEU 145 HB3 -0.18 -0.05 0.10 -0.04 1.64 1.47 1t17A17 LEU 145 HG -0.09 0.01 0.03 -0.04 1.64 1.54 1t17A17 LEU 145 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.76 1t17A17 LEU 145 HD23 -0.16 -0.01 -0.08 -0.04 0.89 0.59 1t17A17 HIS 146 H -0.04 0.62 0.09 -0.55 8.41 8.53 1t17A17 HIS 146 HA -0.05 0.00 0.42 -0.75 4.63 4.25 1t17A17 HIS 146 HB2 -0.15 0.26 0.24 -0.04 3.26 3.58 1t17A17 HIS 146 HB3 -0.02 0.00 -0.00 -0.04 3.20 3.14 1t17A17 HIS 146 HD2 -0.24 0.03 0.09 -0.04 6.97 6.80 1t17A17 HIS 146 HE1 0.02 -0.02 0.05 -0.04 7.75 7.75 1t17A17 GLY 147 H 0.02 0.47 -0.28 -0.55 8.43 8.09 1t17A17 GLY 147 HA2 0.02 0.06 0.33 -0.51 4.01 3.90 1t17A17 GLY 147 HA3 0.01 0.01 0.25 -0.51 4.01 3.77 1t17A17 ALA 148 H 0.06 0.22 -0.30 -0.55 8.40 7.84 1t17A17 ALA 148 HA 0.03 0.07 0.22 -0.75 4.34 3.91 1t17A17 ALA 148 HB3 0.05 0.08 -0.09 -0.04 1.41 1.42