============================================================================= 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 9.802 2.667 9.071 -99.200 -91.000 HIS 4 0.900 7.797 7.489 7.591 -99.200 -91.000 TYR 12 0.840 -11.525 13.553 -7.002 -99.200 -91.000 PHE 18 1.000 -14.851 -2.223 -5.663 -99.200 -91.000 TYR 27 0.840 -0.314 -2.201 -9.767 -99.200 -91.000 PHE 30 1.000 4.156 6.980 -12.674 -99.200 -91.000 TRP 33 1.040 4.543 3.051 -4.097 -99.200 -91.000 TRP6 33 1.020 2.725 2.928 -5.579 -99.200 -91.000 TRP 40 1.040 -1.927 -16.530 -8.017 -99.200 -91.000 TRP6 40 1.020 0.399 -16.210 -7.963 -99.200 -91.000 PHE 59 1.000 12.373 5.913 -7.761 -99.200 -91.000 PHE 61 1.000 21.381 1.484 -2.595 -99.200 -91.000 PHE 66 1.000 11.753 -7.891 0.901 -99.200 -91.000 TYR 85 0.840 9.334 -17.956 2.943 -99.200 -91.000 PHE 88 1.000 12.780 -15.050 7.483 -99.200 -91.000 TRP 95 1.040 -2.509 -0.461 1.577 -99.200 -91.000 TRP6 95 1.020 -0.935 1.192 2.128 -99.200 -91.000 PHE 97 1.000 -8.446 2.410 1.058 -99.200 -91.000 PHE 108 1.000 -1.876 4.979 0.923 -99.200 -91.000 PHE 112 1.000 9.231 -1.756 4.286 -99.200 -91.000 PHE 114 1.000 14.484 -0.854 6.138 -99.200 -91.000 PHE 138 1.000 -6.856 6.660 -5.443 -99.200 -91.000 HIS 146 0.900 -15.253 11.418 -10.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t17A15 MET 1 HA 0.04 -0.09 0.14 -0.75 4.52 3.86 1t17A15 MET 1 HB2 -0.06 -0.01 -0.01 -0.04 2.15 2.03 1t17A15 MET 1 HB3 0.03 0.03 0.30 -0.04 2.03 2.35 1t17A15 MET 1 HG2 -0.01 -0.12 0.07 -0.04 2.63 2.52 1t17A15 MET 1 HG3 0.04 -0.04 0.08 -0.04 2.56 2.60 1t17A15 MET 1 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 1t17A15 HIS 2 H 0.19 -0.01 0.11 -0.55 8.41 8.14 1t17A15 HIS 2 HA 0.08 0.01 0.39 -0.75 4.63 4.36 1t17A15 HIS 2 HB2 0.12 0.01 0.02 -0.04 3.26 3.37 1t17A15 HIS 2 HB3 0.14 -0.08 0.10 -0.04 3.20 3.31 1t17A15 HIS 2 HD2 0.31 -0.08 -0.14 -0.04 6.97 7.01 1t17A15 HIS 2 HE1 -0.02 0.03 -0.11 -0.04 7.75 7.60 1t17A15 ARG 3 H 0.20 0.14 0.21 -0.55 8.46 8.45 1t17A15 ARG 3 HA -0.09 0.25 1.18 -0.75 4.34 4.92 1t17A15 ARG 3 HB2 -0.02 0.13 -0.01 -0.04 1.90 1.96 1t17A15 ARG 3 HB3 0.03 -0.07 0.17 -0.04 1.80 1.89 1t17A15 ARG 3 HG2 0.02 -0.06 -0.35 -0.04 1.67 1.23 1t17A15 ARG 3 HG3 -0.03 0.09 -0.02 -0.04 1.67 1.67 1t17A15 ARG 3 HD2 -0.05 -0.03 -0.08 -0.04 3.22 3.02 1t17A15 ARG 3 HD3 -0.03 0.03 -0.03 -0.04 3.22 3.15 1t17A15 HIS 4 H 0.18 0.58 0.29 -0.55 8.41 8.92 1t17A15 HIS 4 HA 0.13 0.14 1.01 -0.75 4.63 5.15 1t17A15 HIS 4 HB2 0.32 -0.04 0.08 -0.04 3.26 3.58 1t17A15 HIS 4 HB3 0.17 -0.01 -0.04 -0.04 3.20 3.28 1t17A15 HIS 4 HD2 0.23 -0.08 -0.23 -0.04 6.97 6.85 1t17A15 HIS 4 HE1 0.03 -0.08 0.15 -0.04 7.75 7.81 1t17A15 VAL 5 H -0.06 0.18 0.24 -0.55 8.24 8.05 1t17A15 VAL 5 HA 0.08 0.27 1.10 -0.75 4.13 4.83 1t17A15 VAL 5 HB 0.01 0.01 -0.01 -0.04 2.12 2.10 1t17A15 VAL 5 HG13 -0.03 0.01 0.08 -0.04 0.97 0.98 1t17A15 VAL 5 HG23 0.02 -0.01 -0.16 -0.04 0.95 0.76 1t17A15 VAL 6 H 0.13 0.47 0.33 -0.55 8.24 8.62 1t17A15 VAL 6 HA 0.05 0.12 0.85 -0.75 4.13 4.40 1t17A15 VAL 6 HB 0.20 -0.06 0.02 -0.04 2.12 2.25 1t17A15 VAL 6 HG13 0.06 0.01 0.03 -0.04 0.97 1.02 1t17A15 VAL 6 HG23 0.25 0.12 -0.34 -0.04 0.95 0.94 1t17A15 THR 7 H 0.00 0.23 0.20 -0.55 8.28 8.17 1t17A15 THR 7 HA -0.01 0.28 1.14 -0.75 4.39 5.04 1t17A15 THR 7 HB -0.00 -0.03 0.09 -0.04 4.32 4.34 1t17A15 THR 7 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 1t17A15 LYS 8 H -0.06 0.67 0.40 -0.55 8.42 8.88 1t17A15 LYS 8 HA -0.06 0.16 0.89 -0.75 4.32 4.56 1t17A15 LYS 8 HB2 -0.18 0.04 -0.11 -0.04 1.87 1.58 1t17A15 LYS 8 HB3 -0.24 0.01 0.02 -0.04 1.79 1.54 1t17A15 LYS 8 HG2 -0.04 0.01 -0.18 -0.04 1.46 1.21 1t17A15 LYS 8 HG3 -0.06 0.02 0.03 -0.04 1.46 1.40 1t17A15 LYS 8 HD2 0.03 0.03 -0.10 -0.04 1.69 1.61 1t17A15 LYS 8 HD3 -0.21 -0.02 -0.04 -0.04 1.68 1.37 1t17A15 LYS 8 HE2 -0.27 0.00 -0.10 -0.04 2.99 2.57 1t17A15 LYS 8 HE3 -0.01 -0.04 -0.22 -0.04 2.99 2.67 1t17A15 VAL 9 H -0.03 0.25 0.16 -0.55 8.24 8.07 1t17A15 VAL 9 HA -0.00 0.31 1.04 -0.75 4.13 4.71 1t17A15 VAL 9 HB -0.02 -0.02 -0.18 -0.04 2.12 1.86 1t17A15 VAL 9 HG13 -0.04 -0.01 0.05 -0.04 0.97 0.93 1t17A15 VAL 9 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.77 1t17A15 LEU 10 H 0.01 0.51 0.22 -0.55 8.37 8.57 1t17A15 LEU 10 HA -0.14 0.26 1.01 -0.75 4.35 4.73 1t17A15 LEU 10 HB2 0.17 -0.02 0.07 -0.04 1.64 1.82 1t17A15 LEU 10 HB3 0.13 0.03 -0.01 -0.04 1.64 1.74 1t17A15 LEU 10 HG 0.11 -0.06 -0.28 -0.04 1.64 1.36 1t17A15 LEU 10 HD13 0.42 0.01 -0.13 -0.04 0.93 1.19 1t17A15 LEU 10 HD23 0.03 0.04 -0.15 -0.04 0.89 0.77 1t17A15 PRO 11 HA -0.15 0.04 0.57 -0.51 4.44 4.40 1t17A15 PRO 11 HB2 -0.24 0.04 0.21 -0.04 2.28 2.25 1t17A15 PRO 11 HB3 -0.15 -0.01 0.05 -0.04 2.02 1.86 1t17A15 PRO 11 HG2 -0.42 0.04 0.09 -0.04 2.03 1.69 1t17A15 PRO 11 HG3 -0.20 0.04 0.06 -0.04 2.03 1.89 1t17A15 PRO 11 HD2 -0.61 0.10 0.14 -0.04 3.68 3.27 1t17A15 PRO 11 HD3 -0.22 0.24 0.15 -0.04 3.65 3.78 1t17A15 TYR 12 H -0.02 0.61 0.02 -0.55 8.29 8.35 1t17A15 TYR 12 HA -0.09 0.19 0.84 -0.75 4.56 4.74 1t17A15 TYR 12 HB2 0.01 0.01 -0.09 -0.04 3.06 2.95 1t17A15 TYR 12 HB3 -0.01 -0.09 0.10 -0.04 2.98 2.95 1t17A15 TYR 12 HD2 -0.15 0.02 -0.01 -0.04 7.15 6.98 1t17A15 TYR 12 HE2 -0.10 0.01 -0.03 -0.04 6.85 6.69 1t17A15 THR 13 H 0.19 0.09 0.16 -0.55 8.28 8.17 1t17A15 THR 13 HA 0.10 0.22 0.47 -0.75 4.39 4.43 1t17A15 THR 13 HB 0.10 0.05 0.17 -0.04 4.32 4.60 1t17A15 THR 13 HG23 0.15 0.03 0.10 -0.04 1.22 1.46 1t17A15 PRO 14 HA 0.10 0.14 0.47 -0.51 4.44 4.64 1t17A15 PRO 14 HB2 0.07 0.05 0.08 -0.04 2.28 2.44 1t17A15 PRO 14 HB3 0.07 0.09 0.10 -0.04 2.02 2.24 1t17A15 PRO 14 HG2 0.07 0.04 0.04 -0.04 2.03 2.15 1t17A15 PRO 14 HG3 0.06 0.09 0.08 -0.04 2.03 2.23 1t17A15 PRO 14 HD2 0.09 0.06 0.21 -0.04 3.68 4.00 1t17A15 PRO 14 HD3 0.08 0.22 0.22 -0.04 3.65 4.13 1t17A15 ASP 15 H 0.11 0.06 -0.53 -0.55 8.40 7.50 1t17A15 ASP 15 HA 0.20 0.13 0.41 -0.75 4.63 4.62 1t17A15 ASP 15 HB2 0.08 0.03 0.06 -0.04 2.71 2.85 1t17A15 ASP 15 HB3 0.07 -0.01 0.02 -0.04 2.70 2.73 1t17A15 GLN 16 H 0.11 0.24 -0.18 -0.55 8.47 8.10 1t17A15 GLN 16 HA 0.06 0.07 0.28 -0.75 4.36 4.02 1t17A15 GLN 16 HB2 0.13 0.16 0.04 -0.04 2.15 2.43 1t17A15 GLN 16 HB3 0.11 0.03 -0.10 -0.04 2.02 2.02 1t17A15 GLN 16 HG2 -0.20 0.02 0.03 -0.04 2.40 2.21 1t17A15 GLN 16 HG3 -0.28 0.03 0.03 -0.04 2.39 2.13 1t17A15 GLN 16 HE21 0.09 0.01 0.05 -0.04 6.97 7.08 1t17A15 GLN 16 HE22 0.09 0.00 0.02 -0.04 7.69 7.76 1t17A15 LEU 17 H 0.11 0.17 -0.80 -0.55 8.37 7.31 1t17A15 LEU 17 HA -0.23 0.04 0.39 -0.75 4.35 3.80 1t17A15 LEU 17 HB2 -0.07 0.32 0.11 -0.04 1.64 1.95 1t17A15 LEU 17 HB3 -0.58 0.01 -0.00 -0.04 1.64 1.03 1t17A15 LEU 17 HG 0.07 -0.07 -0.08 -0.04 1.64 1.51 1t17A15 LEU 17 HD13 0.09 0.04 -0.02 -0.04 0.93 0.99 1t17A15 LEU 17 HD23 -0.18 0.00 -0.12 -0.04 0.89 0.55 1t17A15 PHE 18 H 0.17 0.40 -0.12 -0.55 8.34 8.24 1t17A15 PHE 18 HA -0.01 0.01 0.33 -0.75 4.62 4.20 1t17A15 PHE 18 HB2 0.01 0.09 0.26 -0.04 3.15 3.47 1t17A15 PHE 18 HB3 0.02 0.00 -0.02 -0.04 3.06 3.02 1t17A15 PHE 18 HD2 0.03 -0.02 0.02 -0.04 7.28 7.27 1t17A15 PHE 18 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.35 1t17A15 PHE 18 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.28 1t17A15 GLU 19 H 0.20 0.30 -0.60 -0.55 8.60 7.95 1t17A15 GLU 19 HA 0.16 0.09 0.45 -0.75 4.29 4.24 1t17A15 GLU 19 HB2 0.24 0.21 0.05 -0.04 2.09 2.54 1t17A15 GLU 19 HB3 0.17 -0.08 -0.01 -0.04 1.99 2.03 1t17A15 GLU 19 HG2 0.07 -0.02 -0.12 -0.04 2.34 2.22 1t17A15 GLU 19 HG3 0.06 0.01 -0.05 -0.04 2.34 2.32 1t17A15 LEU 20 H 0.01 0.34 -0.14 -0.55 8.37 8.03 1t17A15 LEU 20 HA -0.06 0.02 0.48 -0.75 4.35 4.04 1t17A15 LEU 20 HB2 -0.52 0.04 0.20 -0.04 1.64 1.32 1t17A15 LEU 20 HB3 -0.60 0.01 -0.06 -0.04 1.64 0.94 1t17A15 LEU 20 HG -1.23 -0.01 -0.03 -0.04 1.64 0.33 1t17A15 LEU 20 HD13 -1.52 -0.01 -0.09 -0.04 0.93 -0.73 1t17A15 LEU 20 HD23 -0.23 -0.01 -0.02 -0.04 0.89 0.60 1t17A15 VAL 21 H -0.13 0.73 -0.10 -0.55 8.24 8.19 1t17A15 VAL 21 HA 0.32 0.04 0.31 -0.75 4.13 4.04 1t17A15 VAL 21 HB 0.03 0.12 -0.01 -0.04 2.12 2.23 1t17A15 VAL 21 HG13 0.14 -0.01 -0.10 -0.04 0.97 0.95 1t17A15 VAL 21 HG23 -0.07 -0.02 -0.19 -0.04 0.95 0.62 1t17A15 GLY 22 H 0.13 0.26 -0.72 -0.55 8.43 7.56 1t17A15 GLY 22 HA2 0.16 0.14 0.69 -0.51 4.01 4.49 1t17A15 GLY 22 HA3 0.16 0.07 0.22 -0.51 4.01 3.96 1t17A15 ASP 23 H 0.12 0.60 -0.55 -0.55 8.40 8.02 1t17A15 ASP 23 HA 0.31 -0.05 0.41 -0.75 4.63 4.54 1t17A15 ASP 23 HB2 0.01 0.14 0.23 -0.04 2.71 3.04 1t17A15 ASP 23 HB3 -0.03 0.00 -0.06 -0.04 2.70 2.58 1t17A15 VAL 24 H 0.20 0.09 -0.77 -0.55 8.24 7.21 1t17A15 VAL 24 HA 0.15 0.11 0.38 -0.75 4.13 4.03 1t17A15 VAL 24 HB 0.17 -0.03 -0.04 -0.04 2.12 2.18 1t17A15 VAL 24 HG13 0.23 0.01 -0.13 -0.04 0.97 1.05 1t17A15 VAL 24 HG23 0.17 -0.02 -0.18 -0.04 0.95 0.89 1t17A15 ASP 25 H 0.27 0.48 -0.36 -0.55 8.40 8.24 1t17A15 ASP 25 HA 0.30 0.16 0.52 -0.75 4.63 4.86 1t17A15 ASP 25 HB2 0.16 -0.11 -0.22 -0.04 2.71 2.50 1t17A15 ASP 25 HB3 0.10 0.00 0.07 -0.04 2.70 2.84 1t17A15 ALA 26 H 0.40 -0.03 -0.15 -0.55 8.40 8.08 1t17A15 ALA 26 HA -0.10 0.16 0.85 -0.75 4.34 4.50 1t17A15 ALA 26 HB3 0.14 -0.06 -0.07 -0.04 1.41 1.38 1t17A15 TYR 27 H 0.25 0.11 0.04 -0.55 8.29 8.13 1t17A15 TYR 27 HA 0.15 -0.05 0.36 -0.75 4.56 4.26 1t17A15 TYR 27 HB2 0.18 0.07 0.02 -0.04 3.06 3.29 1t17A15 TYR 27 HB3 0.21 -0.04 0.02 -0.04 2.98 3.12 1t17A15 TYR 27 HD2 0.07 -0.08 -0.20 -0.04 7.15 6.89 1t17A15 TYR 27 HE2 0.02 -0.08 -0.41 -0.04 6.85 6.34 1t17A15 PRO 28 HA -0.07 0.20 0.43 -0.51 4.44 4.49 1t17A15 PRO 28 HB2 0.00 -0.00 -0.01 -0.04 2.28 2.23 1t17A15 PRO 28 HB3 -0.03 0.03 0.02 -0.04 2.02 1.99 1t17A15 PRO 28 HG2 0.03 0.01 -0.03 -0.04 2.03 2.00 1t17A15 PRO 28 HG3 0.00 0.02 -0.02 -0.04 2.03 1.99 1t17A15 PRO 28 HD2 0.13 0.05 0.11 -0.04 3.68 3.92 1t17A15 PRO 28 HD3 0.07 0.04 0.01 -0.04 3.65 3.73 1t17A15 LYS 29 H 0.20 -0.01 -0.43 -0.55 8.42 7.62 1t17A15 LYS 29 HA 0.16 0.16 0.80 -0.75 4.32 4.68 1t17A15 LYS 29 HB2 0.22 -0.05 -0.01 -0.04 1.87 1.99 1t17A15 LYS 29 HB3 0.40 0.06 0.02 -0.04 1.79 2.23 1t17A15 LYS 29 HG2 0.08 0.05 -0.00 -0.04 1.46 1.55 1t17A15 LYS 29 HG3 0.08 -0.02 -0.10 -0.04 1.46 1.38 1t17A15 LYS 29 HD2 0.16 0.02 -0.00 -0.04 1.69 1.83 1t17A15 LYS 29 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 1t17A15 LYS 29 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.91 1t17A15 LYS 29 HE3 0.04 -0.01 -0.09 -0.04 2.99 2.88 1t17A15 PHE 30 H 0.45 0.03 0.10 -0.55 8.34 8.37 1t17A15 PHE 30 HA 0.08 0.11 0.32 -0.75 4.62 4.37 1t17A15 PHE 30 HB2 0.04 0.00 0.04 -0.04 3.15 3.19 1t17A15 PHE 30 HB3 0.05 0.00 0.12 -0.04 3.06 3.19 1t17A15 PHE 30 HD2 0.07 -0.05 -0.01 -0.04 7.28 7.25 1t17A15 PHE 30 HE2 0.06 -0.01 -0.02 -0.04 7.38 7.38 1t17A15 PHE 30 HZ 0.06 0.00 -0.03 -0.04 7.32 7.31 1t17A15 VAL 31 H -0.09 0.18 0.01 -0.55 8.24 7.79 1t17A15 VAL 31 HA -0.33 0.14 0.81 -0.75 4.13 4.00 1t17A15 VAL 31 HB -1.40 -0.13 -0.02 -0.04 2.12 0.53 1t17A15 VAL 31 HG13 -0.07 0.11 -0.18 -0.04 0.97 0.78 1t17A15 VAL 31 HG23 -0.35 0.03 -0.02 -0.04 0.95 0.57 1t17A15 PRO 32 HA -0.26 0.21 0.61 -0.51 4.44 4.49 1t17A15 PRO 32 HB2 -0.71 0.02 -0.03 -0.04 2.28 1.53 1t17A15 PRO 32 HB3 -0.22 0.03 0.06 -0.04 2.02 1.86 1t17A15 PRO 32 HG2 -0.36 0.02 0.03 -0.04 2.03 1.67 1t17A15 PRO 32 HG3 -0.54 0.06 -0.01 -0.04 2.03 1.49 1t17A15 PRO 32 HD2 -0.42 0.09 0.10 -0.04 3.68 3.41 1t17A15 PRO 32 HD3 -1.71 0.17 -0.31 -0.04 3.65 1.76 1t17A15 TRP 33 H 0.01 0.15 -0.03 -0.55 7.97 7.55 1t17A15 TRP 33 HA -0.23 0.01 0.33 -0.75 4.62 3.97 1t17A15 TRP 33 HB2 -0.07 -0.12 0.13 -0.04 3.23 3.13 1t17A15 TRP 33 HB3 -0.17 0.00 0.12 -0.04 3.23 3.13 1t17A15 TRP 33 HD1 0.02 -0.05 -0.20 -0.04 7.22 6.95 1t17A15 TRP 33 HE1 -0.02 0.00 -0.16 -0.04 10.20 9.98 1t17A15 TRP 33 HE3 -0.23 -0.04 -0.00 -0.04 7.59 7.27 1t17A15 TRP 33 HZ2 -0.19 0.02 -0.11 -0.04 7.44 7.12 1t17A15 TRP 33 HZ3 -0.12 0.11 0.01 -0.04 7.13 7.09 1t17A15 TRP 33 HH2 -0.14 0.05 -0.06 -0.04 7.19 7.00 1t17A15 ILE 34 H -0.76 0.11 -1.04 -0.55 8.25 6.01 1t17A15 ILE 34 HA -0.29 0.08 0.82 -0.75 4.18 4.04 1t17A15 ILE 34 HB -1.87 -0.08 -0.26 -0.04 1.89 -0.35 1t17A15 ILE 34 HG12 -0.21 -0.08 0.13 -0.04 1.49 1.30 1t17A15 ILE 34 HG13 -0.17 0.03 0.13 -0.04 1.21 1.16 1t17A15 ILE 34 HG23 -0.79 0.04 -0.26 -0.04 0.93 -0.12 1t17A15 ILE 34 HD13 -0.14 -0.00 -0.06 -0.04 0.88 0.64 1t17A15 THR 35 H -0.18 0.20 0.01 -0.55 8.28 7.76 1t17A15 THR 35 HA -0.09 0.27 0.93 -0.75 4.39 4.74 1t17A15 THR 35 HB 0.01 -0.05 -0.08 -0.04 4.32 4.16 1t17A15 THR 35 HG23 0.00 -0.01 -0.34 -0.04 1.22 0.84 1t17A15 GLY 36 H -0.03 0.02 0.11 -0.55 8.43 7.98 1t17A15 GLY 36 HA2 -0.02 0.24 0.84 -0.51 4.01 4.57 1t17A15 GLY 36 HA3 -0.00 0.01 0.29 -0.51 4.01 3.80 1t17A15 MET 37 H 0.04 0.30 0.23 -0.55 8.47 8.50 1t17A15 MET 37 HA 0.05 0.34 0.85 -0.75 4.52 5.00 1t17A15 MET 37 HB2 -0.11 -0.03 -0.13 -0.04 2.15 1.84 1t17A15 MET 37 HB3 -0.05 0.02 -0.09 -0.04 2.03 1.86 1t17A15 MET 37 HG2 0.01 -0.01 -0.07 -0.04 2.63 2.52 1t17A15 MET 37 HG3 0.15 0.15 -0.20 -0.04 2.56 2.62 1t17A15 MET 37 HE3 0.06 -0.02 -0.05 -0.04 2.10 2.04 1t17A15 ARG 38 H 0.13 0.28 0.22 -0.55 8.46 8.53 1t17A15 ARG 38 HA 0.17 0.13 0.60 -0.75 4.34 4.49 1t17A15 ARG 38 HB2 0.16 -0.03 -0.28 -0.04 1.90 1.70 1t17A15 ARG 38 HB3 0.34 -0.07 -0.05 -0.04 1.80 1.99 1t17A15 ARG 38 HG2 0.05 -0.05 0.01 -0.04 1.67 1.64 1t17A15 ARG 38 HG3 0.08 0.11 0.24 -0.04 1.67 2.05 1t17A15 ARG 38 HD2 0.02 0.06 0.04 -0.04 3.22 3.30 1t17A15 ARG 38 HD3 0.06 -0.07 -0.05 -0.04 3.22 3.13 1t17A15 THR 39 H 0.24 0.25 0.16 -0.55 8.28 8.38 1t17A15 THR 39 HA 0.20 0.45 1.09 -0.75 4.39 5.38 1t17A15 THR 39 HB 0.15 -0.01 -0.09 -0.04 4.32 4.33 1t17A15 THR 39 HG23 0.15 0.10 -0.19 -0.04 1.22 1.24 1t17A15 TRP 40 H 0.12 0.63 0.30 -0.55 7.97 8.47 1t17A15 TRP 40 HA 0.03 0.04 0.29 -0.75 4.62 4.22 1t17A15 TRP 40 HB2 0.02 -0.01 0.22 -0.04 3.23 3.42 1t17A15 TRP 40 HB3 0.03 0.13 -0.42 -0.04 3.23 2.93 1t17A15 TRP 40 HD1 0.01 -0.07 0.07 -0.04 7.22 7.19 1t17A15 TRP 40 HE1 0.00 -0.01 -0.02 -0.04 10.20 10.14 1t17A15 TRP 40 HE3 0.02 -0.06 -0.31 -0.04 7.59 7.20 1t17A15 TRP 40 HZ2 -0.00 -0.01 -0.04 -0.04 7.44 7.34 1t17A15 TRP 40 HZ3 0.01 0.01 -0.11 -0.04 7.13 7.00 1t17A15 TRP 40 HH2 0.00 -0.00 -0.06 -0.04 7.19 7.09 1t17A15 ASN 41 H 0.08 0.12 0.11 -0.55 8.53 8.30 1t17A15 ASN 41 HA -0.22 0.02 0.45 -0.75 4.76 4.26 1t17A15 ASN 41 HB2 -2.00 0.01 -0.36 -0.04 2.88 0.49 1t17A15 ASN 41 HB3 -0.65 0.00 0.33 -0.04 2.79 2.43 1t17A15 ASN 41 HD21 -1.09 0.01 -0.05 -0.04 7.03 5.86 1t17A15 ASN 41 HD22 0.05 0.01 -0.00 -0.04 7.74 7.75 1t17A15 GLY 42 H -0.06 0.20 0.17 -0.55 8.43 8.19 1t17A15 GLY 42 HA2 -0.09 0.04 0.46 -0.51 4.01 3.91 1t17A15 GLY 42 HA3 -0.06 0.29 0.66 -0.51 4.01 4.39 1t17A15 ARG 43 H -0.02 0.63 0.38 -0.55 8.46 8.90 1t17A15 ARG 43 HA 0.00 0.19 1.02 -0.75 4.34 4.79 1t17A15 ARG 43 HB2 -0.00 0.01 -0.01 -0.04 1.90 1.86 1t17A15 ARG 43 HB3 -0.01 0.04 -0.02 -0.04 1.80 1.77 1t17A15 ARG 43 HG2 -0.02 0.00 -0.02 -0.04 1.67 1.59 1t17A15 ARG 43 HG3 -0.01 -0.00 0.17 -0.04 1.67 1.79 1t17A15 ARG 43 HD2 -0.01 -0.04 -0.10 -0.04 3.22 3.03 1t17A15 ARG 43 HD3 -0.01 0.02 -0.08 -0.04 3.22 3.11 1t17A15 VAL 44 H 0.01 0.23 0.19 -0.55 8.24 8.11 1t17A15 VAL 44 HA 0.02 0.17 1.16 -0.75 4.13 4.73 1t17A15 VAL 44 HB 0.03 -0.02 -0.06 -0.04 2.12 2.03 1t17A15 VAL 44 HG13 0.03 -0.01 0.12 -0.04 0.97 1.06 1t17A15 VAL 44 HG23 0.03 0.05 -0.06 -0.04 0.95 0.93 1t17A15 ASP 45 H 0.01 0.50 0.18 -0.55 8.40 8.55 1t17A15 ASP 45 HA 0.01 0.18 1.06 -0.75 4.63 5.12 1t17A15 ASP 45 HB2 0.00 -0.02 -0.11 -0.04 2.71 2.55 1t17A15 ASP 45 HB3 0.01 -0.03 0.04 -0.04 2.70 2.67 1t17A15 GLY 46 H 0.01 0.15 0.15 -0.55 8.43 8.19 1t17A15 GLY 46 HA2 0.02 0.07 0.36 -0.51 4.01 3.94 1t17A15 GLY 46 HA3 0.01 -0.02 0.42 -0.51 4.01 3.92 1t17A15 ALA 47 H 0.01 0.11 0.19 -0.55 8.40 8.18 1t17A15 ALA 47 HA 0.03 0.24 0.76 -0.75 4.34 4.61 1t17A15 ALA 47 HB3 0.02 -0.05 0.19 -0.04 1.41 1.53 1t17A15 VAL 48 H 0.02 0.63 -0.47 -0.55 8.24 7.88 1t17A15 VAL 48 HA 0.02 0.17 1.03 -0.75 4.13 4.60 1t17A15 VAL 48 HB 0.01 0.11 0.12 -0.04 2.12 2.32 1t17A15 VAL 48 HG13 0.01 -0.00 0.02 -0.04 0.97 0.95 1t17A15 VAL 48 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.78 1t17A15 SER 49 H 0.03 0.63 0.26 -0.55 8.46 8.84 1t17A15 SER 49 HA 0.03 0.14 1.00 -0.75 4.49 4.90 1t17A15 SER 49 HB2 0.06 -0.03 0.03 -0.04 3.95 3.97 1t17A15 SER 49 HB3 0.05 0.04 -0.05 -0.04 3.93 3.92 1t17A15 THR 50 H 0.01 0.65 0.38 -0.55 8.28 8.77 1t17A15 THR 50 HA 0.02 0.40 1.27 -0.75 4.39 5.32 1t17A15 THR 50 HB -0.01 -0.04 0.16 -0.04 4.32 4.39 1t17A15 THR 50 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.01 1t17A15 VAL 51 H 0.01 0.73 0.39 -0.55 8.24 8.81 1t17A15 VAL 51 HA -0.06 0.10 0.63 -0.75 4.13 4.04 1t17A15 VAL 51 HB -0.06 0.03 -0.62 -0.04 2.12 1.43 1t17A15 VAL 51 HG13 0.03 -0.02 -0.57 -0.04 0.97 0.37 1t17A15 VAL 51 HG23 0.07 0.07 -0.31 -0.04 0.95 0.74 1t17A15 ASP 52 H -0.19 0.64 0.32 -0.55 8.40 8.62 1t17A15 ASP 52 HA -0.07 0.02 0.63 -0.75 4.63 4.46 1t17A15 ASP 52 HB2 -0.26 -0.02 0.10 -0.04 2.71 2.50 1t17A15 ASP 52 HB3 -0.15 -0.09 0.09 -0.04 2.70 2.51 1t17A15 ALA 53 H -0.01 0.73 0.52 -0.55 8.40 9.09 1t17A15 ALA 53 HA 0.09 0.32 1.20 -0.75 4.34 5.19 1t17A15 ALA 53 HB3 0.06 0.02 0.09 -0.04 1.41 1.55 1t17A15 GLU 54 H 0.12 0.83 0.34 -0.55 8.60 9.34 1t17A15 GLU 54 HA 0.09 0.20 1.16 -0.75 4.29 4.98 1t17A15 GLU 54 HB2 0.10 -0.06 0.03 -0.04 2.09 2.12 1t17A15 GLU 54 HB3 0.15 -0.01 0.18 -0.04 1.99 2.27 1t17A15 GLU 54 HG2 0.07 -0.04 -0.19 -0.04 2.34 2.15 1t17A15 GLU 54 HG3 0.07 0.14 -0.10 -0.04 2.34 2.41 1t17A15 ALA 55 H 0.12 0.43 0.37 -0.55 8.40 8.77 1t17A15 ALA 55 HA 0.07 0.27 1.09 -0.75 4.34 5.01 1t17A15 ALA 55 HB3 0.12 -0.00 0.04 -0.04 1.41 1.52 1t17A15 GLN 56 H 0.04 0.46 0.40 -0.55 8.47 8.82 1t17A15 GLN 56 HA 0.09 0.25 1.15 -0.75 4.36 5.09 1t17A15 GLN 56 HB2 0.01 -0.11 0.18 -0.04 2.15 2.18 1t17A15 GLN 56 HB3 0.01 -0.03 0.13 -0.04 2.02 2.10 1t17A15 GLN 56 HG2 -0.05 0.06 0.17 -0.04 2.40 2.53 1t17A15 GLN 56 HG3 0.01 0.02 -0.26 -0.04 2.39 2.12 1t17A15 GLN 56 HE21 0.01 0.02 -0.11 -0.04 6.97 6.84 1t17A15 GLN 56 HE22 -0.00 0.01 -0.07 -0.04 7.69 7.58 1t17A15 VAL 57 H 0.08 0.49 0.35 -0.55 8.24 8.61 1t17A15 VAL 57 HA 0.10 0.09 0.97 -0.75 4.13 4.54 1t17A15 VAL 57 HB 0.17 -0.07 0.02 -0.04 2.12 2.20 1t17A15 VAL 57 HG13 0.24 0.02 -0.04 -0.04 0.97 1.16 1t17A15 VAL 57 HG23 0.37 -0.01 0.11 -0.04 0.95 1.38 1t17A15 GLY 58 H 0.09 0.11 0.07 -0.55 8.43 8.15 1t17A15 GLY 58 HA2 0.06 0.23 0.84 -0.51 4.01 4.63 1t17A15 GLY 58 HA3 0.07 0.12 0.24 -0.51 4.01 3.94 1t17A15 PHE 59 H 0.23 0.24 0.06 -0.55 8.34 8.32 1t17A15 PHE 59 HA 0.06 0.12 0.44 -0.75 4.62 4.48 1t17A15 PHE 59 HB2 0.01 0.29 0.12 -0.04 3.15 3.53 1t17A15 PHE 59 HB3 0.06 0.01 -0.06 -0.04 3.06 3.02 1t17A15 PHE 59 HD2 0.05 -0.01 -0.00 -0.04 7.28 7.28 1t17A15 PHE 59 HE2 0.06 -0.01 -0.02 -0.04 7.38 7.37 1t17A15 PHE 59 HZ 0.06 -0.01 -0.02 -0.04 7.32 7.31 1t17A15 SER 60 H 0.16 -0.05 -0.64 -0.55 8.46 7.38 1t17A15 SER 60 HA 0.14 0.20 0.53 -0.75 4.49 4.60 1t17A15 SER 60 HB2 0.13 -0.02 -0.07 -0.04 3.95 3.95 1t17A15 SER 60 HB3 0.11 0.02 0.09 -0.04 3.93 4.10 1t17A15 PHE 61 H 0.12 0.34 -0.64 -0.55 8.34 7.60 1t17A15 PHE 61 HA -0.03 0.07 0.23 -0.75 4.62 4.14 1t17A15 PHE 61 HB2 -0.06 0.01 -0.10 -0.04 3.15 2.96 1t17A15 PHE 61 HB3 -0.03 0.22 -0.42 -0.04 3.06 2.79 1t17A15 PHE 61 HD2 -0.03 0.03 0.03 -0.04 7.28 7.26 1t17A15 PHE 61 HE2 -0.02 -0.03 0.03 -0.04 7.38 7.31 1t17A15 PHE 61 HZ -0.01 -0.02 0.03 -0.04 7.32 7.27 1t17A15 LEU 62 H 0.03 -0.05 -0.96 -0.55 8.37 6.84 1t17A15 LEU 62 HA -0.26 0.17 0.86 -0.75 4.35 4.37 1t17A15 LEU 62 HB2 -0.00 0.13 -0.18 -0.04 1.64 1.54 1t17A15 LEU 62 HB3 0.12 -0.07 0.02 -0.04 1.64 1.67 1t17A15 LEU 62 HG 0.03 0.04 -0.16 -0.04 1.64 1.51 1t17A15 LEU 62 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.79 1t17A15 LEU 62 HD23 0.25 -0.02 -0.06 -0.04 0.89 1.02 1t17A15 ARG 63 H -0.11 0.18 -0.04 -0.55 8.46 7.93 1t17A15 ARG 63 HA -0.01 0.27 0.60 -0.75 4.34 4.45 1t17A15 ARG 63 HB2 -0.04 -0.01 0.11 -0.04 1.90 1.92 1t17A15 ARG 63 HB3 -0.05 -0.02 0.22 -0.04 1.80 1.91 1t17A15 ARG 63 HG2 -0.03 -0.02 -0.02 -0.04 1.67 1.56 1t17A15 ARG 63 HG3 -0.02 0.05 -0.03 -0.04 1.67 1.62 1t17A15 ARG 63 HD2 -0.00 -0.00 0.00 -0.04 3.22 3.18 1t17A15 ARG 63 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 1t17A15 GLU 64 H 0.01 0.43 0.48 -0.55 8.60 8.97 1t17A15 GLU 64 HA -0.16 0.15 0.77 -0.75 4.29 4.29 1t17A15 GLU 64 HB2 0.28 -0.00 -0.08 -0.04 2.09 2.24 1t17A15 GLU 64 HB3 -0.37 0.04 0.03 -0.04 1.99 1.65 1t17A15 GLU 64 HG2 -0.01 0.25 -0.10 -0.04 2.34 2.44 1t17A15 GLU 64 HG3 0.09 -0.11 -0.60 -0.04 2.34 1.68 1t17A15 LYS 65 H -0.59 0.24 0.21 -0.55 8.42 7.73 1t17A15 LYS 65 HA -0.33 0.22 1.10 -0.75 4.32 4.56 1t17A15 LYS 65 HB2 -0.11 0.05 -0.02 -0.04 1.87 1.74 1t17A15 LYS 65 HB3 -0.12 -0.00 -0.04 -0.04 1.79 1.58 1t17A15 LYS 65 HG2 -0.18 -0.08 0.03 -0.04 1.46 1.18 1t17A15 LYS 65 HG3 -0.17 0.03 0.04 -0.04 1.46 1.33 1t17A15 LYS 65 HD2 -0.04 0.02 -0.07 -0.04 1.69 1.57 1t17A15 LYS 65 HD3 -0.05 -0.01 -0.06 -0.04 1.68 1.51 1t17A15 LYS 65 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1t17A15 LYS 65 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1t17A15 PHE 66 H 0.01 0.70 0.36 -0.55 8.34 8.86 1t17A15 PHE 66 HA 0.07 0.17 0.73 -0.75 4.62 4.83 1t17A15 PHE 66 HB2 0.01 0.02 -0.02 -0.04 3.15 3.12 1t17A15 PHE 66 HB3 -0.00 -0.15 0.13 -0.04 3.06 3.00 1t17A15 PHE 66 HD2 0.06 0.09 -0.21 -0.04 7.28 7.18 1t17A15 PHE 66 HE2 0.09 0.01 -0.15 -0.04 7.38 7.29 1t17A15 PHE 66 HZ 0.09 -0.01 -0.12 -0.04 7.32 7.23 1t17A15 ALA 67 H 0.19 0.18 0.19 -0.55 8.40 8.42 1t17A15 ALA 67 HA 0.08 0.45 1.22 -0.75 4.34 5.34 1t17A15 ALA 67 HB3 0.06 0.01 -0.02 -0.04 1.41 1.42 1t17A15 THR 68 H 0.03 0.74 0.48 -0.55 8.28 8.98 1t17A15 THR 68 HA -0.02 -0.09 0.93 -0.75 4.39 4.46 1t17A15 THR 68 HB -0.06 0.23 -0.05 -0.04 4.32 4.40 1t17A15 THR 68 HG23 -0.08 -0.06 -0.08 -0.04 1.22 0.96 1t17A15 ARG 69 H -0.05 0.49 0.26 -0.55 8.46 8.61 1t17A15 ARG 69 HA -0.04 0.13 0.73 -0.75 4.34 4.41 1t17A15 ARG 69 HB2 -0.05 0.04 0.15 -0.04 1.90 1.99 1t17A15 ARG 69 HB3 -0.04 -0.02 0.04 -0.04 1.80 1.74 1t17A15 ARG 69 HG2 -0.05 -0.03 -0.05 -0.04 1.67 1.50 1t17A15 ARG 69 HG3 -0.05 0.01 -0.02 -0.04 1.67 1.56 1t17A15 ARG 69 HD2 -0.04 -0.03 -0.09 -0.04 3.22 3.02 1t17A15 ARG 69 HD3 -0.03 0.08 -0.14 -0.04 3.22 3.08 1t17A15 VAL 70 H -0.00 0.70 0.48 -0.55 8.24 8.87 1t17A15 VAL 70 HA 0.00 0.21 1.10 -0.75 4.13 4.69 1t17A15 VAL 70 HB 0.06 -0.05 0.03 -0.04 2.12 2.12 1t17A15 VAL 70 HG13 0.05 -0.05 -0.02 -0.04 0.97 0.91 1t17A15 VAL 70 HG23 0.11 0.01 -0.13 -0.04 0.95 0.90 1t17A15 ARG 71 H -0.00 1.08 0.54 -0.55 8.46 9.53 1t17A15 ARG 71 HA 0.01 0.13 1.12 -0.75 4.34 4.84 1t17A15 ARG 71 HB2 -0.02 -0.05 0.19 -0.04 1.90 1.98 1t17A15 ARG 71 HB3 -0.00 -0.01 0.01 -0.04 1.80 1.75 1t17A15 ARG 71 HG2 -0.02 -0.02 -0.11 -0.04 1.67 1.48 1t17A15 ARG 71 HG3 -0.03 0.06 -0.19 -0.04 1.67 1.48 1t17A15 ARG 71 HD2 -0.04 -0.00 -0.07 -0.04 3.22 3.07 1t17A15 ARG 71 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1t17A15 ARG 72 H 0.04 0.54 0.33 -0.55 8.46 8.82 1t17A15 ARG 72 HA 0.07 0.26 1.19 -0.75 4.34 5.11 1t17A15 ARG 72 HB2 0.08 0.06 0.04 -0.04 1.90 2.04 1t17A15 ARG 72 HB3 0.06 -0.11 0.08 -0.04 1.80 1.79 1t17A15 ARG 72 HG2 0.06 -0.07 -0.11 -0.04 1.67 1.52 1t17A15 ARG 72 HG3 0.09 0.02 0.12 -0.04 1.67 1.87 1t17A15 ARG 72 HD2 0.14 0.28 -0.07 -0.04 3.22 3.53 1t17A15 ARG 72 HD3 0.11 -0.03 -0.09 -0.04 3.22 3.17 1t17A15 ASP 73 H 0.04 0.42 0.30 -0.55 8.40 8.61 1t17A15 ASP 73 HA 0.02 0.27 1.12 -0.75 4.63 5.28 1t17A15 ASP 73 HB2 0.02 0.13 -0.10 -0.04 2.71 2.71 1t17A15 ASP 73 HB3 0.02 -0.26 0.17 -0.04 2.70 2.59 1t17A15 LYS 74 H 0.00 0.77 0.40 -0.55 8.42 9.04 1t17A15 LYS 74 HA -0.12 0.22 0.94 -0.75 4.32 4.60 1t17A15 LYS 74 HB2 -0.08 0.04 0.12 -0.04 1.87 1.91 1t17A15 LYS 74 HB3 -0.00 0.01 0.02 -0.04 1.79 1.77 1t17A15 LYS 74 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1t17A15 LYS 74 HG3 0.02 0.01 -0.10 -0.04 1.46 1.35 1t17A15 LYS 74 HD2 0.05 0.02 -0.03 -0.04 1.69 1.69 1t17A15 LYS 74 HD3 0.04 -0.03 0.00 -0.04 1.68 1.66 1t17A15 LYS 74 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.99 1t17A15 LYS 74 HE3 0.11 0.00 -0.01 -0.04 2.99 3.05 1t17A15 ASP 75 H -0.00 0.11 0.23 -0.55 8.40 8.18 1t17A15 ASP 75 HA 0.00 0.24 0.80 -0.75 4.63 4.92 1t17A15 ASP 75 HB2 0.01 -0.05 0.19 -0.04 2.71 2.82 1t17A15 ASP 75 HB3 0.01 0.05 -0.03 -0.04 2.70 2.68 1t17A15 ALA 76 H 0.00 -0.12 -0.08 -0.55 8.40 7.66 1t17A15 ALA 76 HA 0.01 0.26 0.82 -0.75 4.34 4.68 1t17A15 ALA 76 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 1t17A15 ARG 77 H 0.00 -0.09 -0.32 -0.55 8.46 7.49 1t17A15 ARG 77 HA 0.00 0.11 0.36 -0.75 4.34 4.06 1t17A15 ARG 77 HB2 0.04 0.01 -0.51 -0.04 1.90 1.40 1t17A15 ARG 77 HB3 0.11 0.09 0.33 -0.04 1.80 2.29 1t17A15 ARG 77 HG2 0.01 -0.02 0.05 -0.04 1.67 1.68 1t17A15 ARG 77 HG3 -0.07 -0.03 0.08 -0.04 1.67 1.61 1t17A15 ARG 77 HD2 -0.07 0.05 -0.09 -0.04 3.22 3.07 1t17A15 ARG 77 HD3 -0.01 -0.00 -0.09 -0.04 3.22 3.07 1t17A15 SER 78 H 0.05 0.02 -0.06 -0.55 8.46 7.93 1t17A15 SER 78 HA 0.08 0.26 1.04 -0.75 4.49 5.12 1t17A15 SER 78 HB2 -0.02 -0.00 -0.08 -0.04 3.95 3.81 1t17A15 SER 78 HB3 -0.04 -0.01 0.11 -0.04 3.93 3.95 1t17A15 ILE 79 H 0.01 0.66 0.42 -0.55 8.25 8.79 1t17A15 ILE 79 HA 0.08 0.29 1.15 -0.75 4.18 4.95 1t17A15 ILE 79 HB 0.36 -0.00 0.16 -0.04 1.89 2.37 1t17A15 ILE 79 HG12 0.18 -0.03 -0.05 -0.04 1.49 1.55 1t17A15 ILE 79 HG13 0.29 0.05 0.12 -0.04 1.21 1.62 1t17A15 ILE 79 HG23 0.28 -0.02 -0.10 -0.04 0.93 1.04 1t17A15 ILE 79 HD13 0.16 0.00 0.06 -0.04 0.88 1.06 1t17A15 ASP 80 H 0.00 0.68 0.44 -0.55 8.40 8.97 1t17A15 ASP 80 HA -0.17 0.18 1.13 -0.75 4.63 5.01 1t17A15 ASP 80 HB2 -0.07 -0.01 -0.11 -0.04 2.71 2.48 1t17A15 ASP 80 HB3 -0.05 -0.05 0.10 -0.04 2.70 2.65 1t17A15 VAL 81 H -0.20 0.57 0.40 -0.55 8.24 8.46 1t17A15 VAL 81 HA -0.07 0.39 1.13 -0.75 4.13 4.82 1t17A15 VAL 81 HB -0.20 0.01 0.17 -0.04 2.12 2.07 1t17A15 VAL 81 HG13 -0.07 -0.02 -0.25 -0.04 0.97 0.59 1t17A15 VAL 81 HG23 0.01 0.04 -0.18 -0.04 0.95 0.78 1t17A15 SER 82 H -0.08 0.57 0.34 -0.55 8.46 8.75 1t17A15 SER 82 HA -0.13 0.20 1.17 -0.75 4.49 4.97 1t17A15 SER 82 HB2 -0.08 -0.01 0.07 -0.04 3.95 3.89 1t17A15 SER 82 HB3 -0.10 0.04 0.15 -0.04 3.93 3.98 1t17A15 LEU 83 H -0.14 0.20 0.28 -0.55 8.37 8.17 1t17A15 LEU 83 HA -0.12 -0.03 0.61 -0.75 4.35 4.06 1t17A15 LEU 83 HB2 -0.20 0.10 0.17 -0.04 1.64 1.68 1t17A15 LEU 83 HB3 -0.16 -0.03 0.18 -0.04 1.64 1.60 1t17A15 LEU 83 HG -0.18 -0.13 -0.08 -0.04 1.64 1.22 1t17A15 LEU 83 HD13 -0.21 -0.05 -0.23 -0.04 0.93 0.40 1t17A15 LEU 83 HD23 -0.20 -0.01 -0.43 -0.04 0.89 0.21 1t17A15 LEU 84 H -0.06 0.04 0.43 -0.55 8.37 8.24 1t17A15 LEU 84 HA -0.06 0.24 0.99 -0.75 4.35 4.77 1t17A15 LEU 84 HB2 -0.04 0.03 0.01 -0.04 1.64 1.60 1t17A15 LEU 84 HB3 -0.02 -0.10 0.14 -0.04 1.64 1.62 1t17A15 LEU 84 HG -0.03 -0.01 -0.06 -0.04 1.64 1.50 1t17A15 LEU 84 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.76 1t17A15 LEU 84 HD23 0.05 0.01 -0.22 -0.04 0.89 0.69 1t17A15 TYR 85 H 0.06 0.22 0.38 -0.55 8.29 8.41 1t17A15 TYR 85 HA -0.17 0.25 0.85 -0.75 4.56 4.73 1t17A15 TYR 85 HB2 -0.04 -0.05 -0.11 -0.04 3.06 2.81 1t17A15 TYR 85 HB3 -0.00 -0.05 0.04 -0.04 2.98 2.93 1t17A15 TYR 85 HD2 0.02 0.01 0.02 -0.04 7.15 7.16 1t17A15 TYR 85 HE2 0.06 -0.01 0.03 -0.04 6.85 6.89 1t17A15 GLY 86 H 0.02 0.01 0.38 -0.55 8.43 8.29 1t17A15 GLY 86 HA2 0.29 -0.13 0.57 -0.51 4.01 4.23 1t17A15 GLY 86 HA3 0.07 0.03 0.48 -0.51 4.01 4.08 1t17A15 PRO 87 HA 0.11 0.16 0.51 -0.51 4.44 4.72 1t17A15 PRO 87 HB2 -0.18 -0.15 0.02 -0.04 2.28 1.93 1t17A15 PRO 87 HB3 -0.32 0.08 0.10 -0.04 2.02 1.85 1t17A15 PRO 87 HG2 -0.30 -0.02 -0.18 -0.04 2.03 1.49 1t17A15 PRO 87 HG3 -0.52 0.08 0.03 -0.04 2.03 1.58 1t17A15 PRO 87 HD2 -0.19 0.03 0.13 -0.04 3.68 3.61 1t17A15 PRO 87 HD3 -0.24 0.11 0.16 -0.04 3.65 3.63 1t17A15 PHE 88 H 0.16 0.13 0.03 -0.55 8.34 8.11 1t17A15 PHE 88 HA -0.09 0.26 0.79 -0.75 4.62 4.83 1t17A15 PHE 88 HB2 -0.05 -0.04 0.10 -0.04 3.15 3.11 1t17A15 PHE 88 HB3 -0.06 0.00 0.22 -0.04 3.06 3.18 1t17A15 PHE 88 HD2 -0.08 -0.04 -0.11 -0.04 7.28 7.01 1t17A15 PHE 88 HE2 -0.23 0.06 0.02 -0.04 7.38 7.18 1t17A15 PHE 88 HZ -0.38 -0.03 0.02 -0.04 7.32 6.88 1t17A15 LYS 89 H -0.08 0.02 -0.30 -0.55 8.42 7.50 1t17A15 LYS 89 HA -0.01 0.18 0.64 -0.75 4.32 4.38 1t17A15 LYS 89 HB2 0.00 -0.03 -0.33 -0.04 1.87 1.47 1t17A15 LYS 89 HB3 -0.05 -0.02 -0.02 -0.04 1.79 1.65 1t17A15 LYS 89 HG2 -0.01 0.03 -0.03 -0.04 1.46 1.41 1t17A15 LYS 89 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 1t17A15 LYS 89 HD2 0.03 -0.02 -0.14 -0.04 1.69 1.52 1t17A15 LYS 89 HD3 0.01 -0.09 -0.31 -0.04 1.68 1.25 1t17A15 LYS 89 HE2 0.02 -0.11 -0.02 -0.04 2.99 2.85 1t17A15 LYS 89 HE3 0.01 0.03 -0.04 -0.04 2.99 2.94 1t17A15 ARG 90 H -0.14 0.13 0.03 -0.55 8.46 7.93 1t17A15 ARG 90 HA -0.14 0.07 0.32 -0.75 4.34 3.83 1t17A15 ARG 90 HB2 -0.08 -0.05 -0.47 -0.04 1.90 1.26 1t17A15 ARG 90 HB3 -0.12 0.07 -0.28 -0.04 1.80 1.43 1t17A15 ARG 90 HG2 -0.11 -0.11 0.08 -0.04 1.67 1.50 1t17A15 ARG 90 HG3 -0.07 0.14 0.13 -0.04 1.67 1.83 1t17A15 ARG 90 HD2 -0.06 0.09 -0.03 -0.04 3.22 3.18 1t17A15 ARG 90 HD3 -0.09 0.03 -0.11 -0.04 3.22 3.00 1t17A15 LEU 91 H -0.20 0.21 -0.03 -0.55 8.37 7.81 1t17A15 LEU 91 HA -0.39 0.24 0.31 -0.75 4.35 3.76 1t17A15 LEU 91 HB2 -0.48 0.11 -0.02 -0.04 1.64 1.21 1t17A15 LEU 91 HB3 -0.34 -0.11 -0.02 -0.04 1.64 1.13 1t17A15 LEU 91 HG -0.63 0.19 -0.02 -0.04 1.64 1.14 1t17A15 LEU 91 HD13 -1.60 -0.00 0.10 -0.04 0.93 -0.62 1t17A15 LEU 91 HD23 -0.36 -0.03 -0.11 -0.04 0.89 0.35 1t17A15 ASN 92 H -0.29 0.46 0.23 -0.55 8.53 8.39 1t17A15 ASN 92 HA -0.22 0.21 0.98 -0.75 4.76 4.97 1t17A15 ASN 92 HB2 -0.18 -0.04 0.00 -0.04 2.88 2.61 1t17A15 ASN 92 HB3 -0.20 0.04 -0.06 -0.04 2.79 2.53 1t17A15 ASN 92 HD21 -0.15 0.03 0.03 -0.04 7.03 6.89 1t17A15 ASN 92 HD22 -0.12 -0.05 0.05 -0.04 7.74 7.58 1t17A15 ASN 93 H -0.27 0.69 0.35 -0.55 8.53 8.76 1t17A15 ASN 93 HA -0.50 0.28 1.14 -0.75 4.76 4.93 1t17A15 ASN 93 HB2 -0.25 -0.06 0.04 -0.04 2.88 2.57 1t17A15 ASN 93 HB3 -0.63 0.02 -0.08 -0.04 2.79 2.06 1t17A15 ASN 93 HD21 0.16 -0.04 -0.02 -0.04 7.03 7.08 1t17A15 ASN 93 HD22 -0.25 0.05 -0.01 -0.04 7.74 7.49 1t17A15 GLY 94 H -0.96 0.72 0.38 -0.55 8.43 8.02 1t17A15 GLY 94 HA2 -0.52 0.17 1.01 -0.51 4.01 4.17 1t17A15 GLY 94 HA3 -0.41 -0.02 0.37 -0.51 4.01 3.44 1t17A15 TRP 95 H -0.23 0.62 0.25 -0.55 7.97 8.06 1t17A15 TRP 95 HA -0.22 0.26 1.12 -0.75 4.62 5.03 1t17A15 TRP 95 HB2 -0.03 -0.05 0.14 -0.04 3.23 3.25 1t17A15 TRP 95 HB3 0.02 0.03 -0.01 -0.04 3.23 3.23 1t17A15 TRP 95 HD1 0.02 0.02 -0.14 -0.04 7.22 7.07 1t17A15 TRP 95 HE1 -0.05 -0.01 -0.18 -0.04 10.20 9.92 1t17A15 TRP 95 HE3 -0.28 0.09 0.29 -0.04 7.59 7.65 1t17A15 TRP 95 HZ2 -0.14 -0.02 -0.11 -0.04 7.44 7.13 1t17A15 TRP 95 HZ3 -0.80 -0.15 -0.02 -0.04 7.13 6.13 1t17A15 TRP 95 HH2 -0.37 -0.03 -0.14 -0.04 7.19 6.61 1t17A15 ARG 96 H -0.15 0.59 0.35 -0.55 8.46 8.69 1t17A15 ARG 96 HA -0.40 0.20 1.14 -0.75 4.34 4.53 1t17A15 ARG 96 HB2 -0.10 -0.02 0.18 -0.04 1.90 1.92 1t17A15 ARG 96 HB3 -0.10 0.02 0.05 -0.04 1.80 1.72 1t17A15 ARG 96 HG2 -0.15 0.00 -0.21 -0.04 1.67 1.27 1t17A15 ARG 96 HG3 -0.10 -0.01 -0.04 -0.04 1.67 1.48 1t17A15 ARG 96 HD2 -0.06 0.04 0.02 -0.04 3.22 3.18 1t17A15 ARG 96 HD3 -0.07 -0.00 -0.03 -0.04 3.22 3.08 1t17A15 PHE 97 H -0.08 0.30 0.18 -0.55 8.34 8.19 1t17A15 PHE 97 HA 0.05 0.25 1.04 -0.75 4.62 5.20 1t17A15 PHE 97 HB2 0.04 0.13 0.26 -0.04 3.15 3.55 1t17A15 PHE 97 HB3 0.05 -0.06 0.05 -0.04 3.06 3.06 1t17A15 PHE 97 HD2 0.04 0.17 -0.01 -0.04 7.28 7.44 1t17A15 PHE 97 HE2 0.12 -0.02 -0.17 -0.04 7.38 7.27 1t17A15 PHE 97 HZ 0.10 0.04 -0.28 -0.04 7.32 7.13 1t17A15 MET 98 H 0.10 0.46 0.25 -0.55 8.47 8.73 1t17A15 MET 98 HA 0.08 0.27 1.12 -0.75 4.52 5.24 1t17A15 MET 98 HB2 0.03 -0.08 0.09 -0.04 2.15 2.15 1t17A15 MET 98 HB3 0.03 0.06 -0.02 -0.04 2.03 2.06 1t17A15 MET 98 HG2 0.04 0.11 0.10 -0.04 2.63 2.84 1t17A15 MET 98 HG3 0.02 -0.07 -0.05 -0.04 2.56 2.42 1t17A15 MET 98 HE3 0.00 -0.02 -0.01 -0.04 2.10 2.03 1t17A15 PRO 99 HA 0.05 -0.01 0.67 -0.51 4.44 4.64 1t17A15 PRO 99 HB2 0.04 0.02 0.01 -0.04 2.28 2.31 1t17A15 PRO 99 HB3 0.05 0.03 0.07 -0.04 2.02 2.13 1t17A15 PRO 99 HG2 0.04 0.01 0.11 -0.04 2.03 2.15 1t17A15 PRO 99 HG3 0.05 0.04 0.10 -0.04 2.03 2.19 1t17A15 PRO 99 HD2 0.05 0.09 0.28 -0.04 3.68 4.05 1t17A15 PRO 99 HD3 0.07 0.27 0.29 -0.04 3.65 4.24 1t17A15 GLU 100 H 0.02 0.60 0.18 -0.55 8.60 8.86 1t17A15 GLU 100 HA 0.02 0.13 0.74 -0.75 4.29 4.43 1t17A15 GLU 100 HB2 0.01 -0.02 0.07 -0.04 2.09 2.12 1t17A15 GLU 100 HB3 0.01 -0.04 0.11 -0.04 1.99 2.04 1t17A15 GLU 100 HG2 0.02 0.28 -0.26 -0.04 2.34 2.33 1t17A15 GLU 100 HG3 0.02 0.05 -0.40 -0.04 2.34 1.97 1t17A15 GLY 101 H 0.02 0.18 0.02 -0.55 8.43 8.10 1t17A15 GLY 101 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1t17A15 GLY 101 HA3 0.00 0.11 0.90 -0.51 4.01 4.51 1t17A15 ASP 102 H -0.00 0.14 0.18 -0.55 8.40 8.17 1t17A15 ASP 102 HA 0.01 0.13 0.53 -0.75 4.63 4.54 1t17A15 ASP 102 HB2 -0.01 0.03 0.08 -0.04 2.71 2.77 1t17A15 ASP 102 HB3 -0.01 -0.03 0.10 -0.04 2.70 2.73 1t17A15 ALA 103 H -0.01 0.07 -0.20 -0.55 8.40 7.71 1t17A15 ALA 103 HA -0.03 0.22 0.90 -0.75 4.34 4.67 1t17A15 ALA 103 HB3 -0.05 0.00 -0.13 -0.04 1.41 1.19 1t17A15 THR 104 H 0.01 0.56 0.23 -0.55 8.28 8.53 1t17A15 THR 104 HA 0.04 0.01 0.96 -0.75 4.39 4.65 1t17A15 THR 104 HB 0.07 0.17 -0.02 -0.04 4.32 4.51 1t17A15 THR 104 HG23 0.11 -0.02 -0.23 -0.04 1.22 1.04 1t17A15 ARG 105 H 0.06 0.68 0.26 -0.55 8.46 8.90 1t17A15 ARG 105 HA 0.03 0.21 1.15 -0.75 4.34 4.97 1t17A15 ARG 105 HB2 0.02 -0.04 0.02 -0.04 1.90 1.87 1t17A15 ARG 105 HB3 0.04 -0.01 0.11 -0.04 1.80 1.90 1t17A15 ARG 105 HG2 0.02 0.03 -0.04 -0.04 1.67 1.63 1t17A15 ARG 105 HG3 0.01 -0.01 0.00 -0.04 1.67 1.63 1t17A15 ARG 105 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 1t17A15 ARG 105 HD3 0.01 -0.03 -0.09 -0.04 3.22 3.07 1t17A15 VAL 106 H 0.02 0.78 0.39 -0.55 8.24 8.88 1t17A15 VAL 106 HA 0.17 0.29 1.18 -0.75 4.13 5.01 1t17A15 VAL 106 HB -0.06 -0.07 0.07 -0.04 2.12 2.02 1t17A15 VAL 106 HG13 0.13 0.04 -0.10 -0.04 0.97 0.99 1t17A15 VAL 106 HG23 0.17 0.01 -0.26 -0.04 0.95 0.82 1t17A15 GLU 107 H 0.03 0.59 0.28 -0.55 8.60 8.95 1t17A15 GLU 107 HA 0.08 0.24 1.18 -0.75 4.29 5.03 1t17A15 GLU 107 HB2 0.01 -0.08 0.15 -0.04 2.09 2.13 1t17A15 GLU 107 HB3 0.04 0.03 0.04 -0.04 1.99 2.06 1t17A15 GLU 107 HG2 0.02 0.01 -0.30 -0.04 2.34 2.03 1t17A15 GLU 107 HG3 0.00 -0.01 -0.09 -0.04 2.34 2.20 1t17A15 PHE 108 H 0.28 0.73 0.32 -0.55 8.34 9.12 1t17A15 PHE 108 HA 0.58 0.22 1.03 -0.75 4.62 5.69 1t17A15 PHE 108 HB2 0.14 0.00 0.12 -0.04 3.15 3.37 1t17A15 PHE 108 HB3 0.35 -0.02 0.03 -0.04 3.06 3.38 1t17A15 PHE 108 HD2 0.14 0.01 -0.21 -0.04 7.28 7.18 1t17A15 PHE 108 HE2 -0.35 -0.01 -0.09 -0.04 7.38 6.89 1t17A15 PHE 108 HZ -0.64 -0.01 -0.09 -0.04 7.32 6.54 1t17A15 VAL 109 H -0.17 0.62 0.33 -0.55 8.24 8.47 1t17A15 VAL 109 HA 0.00 0.21 1.08 -0.75 4.13 4.67 1t17A15 VAL 109 HB -0.16 0.02 -0.02 -0.04 2.12 1.91 1t17A15 VAL 109 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.77 1t17A15 VAL 109 HG23 -0.28 -0.04 0.15 -0.04 0.95 0.73 1t17A15 ILE 110 H 0.03 0.72 0.37 -0.55 8.25 8.81 1t17A15 ILE 110 HA -0.17 0.17 1.13 -0.75 4.18 4.57 1t17A15 ILE 110 HB 0.20 -0.01 0.04 -0.04 1.89 2.08 1t17A15 ILE 110 HG12 0.28 -0.02 -0.06 -0.04 1.49 1.65 1t17A15 ILE 110 HG13 0.25 0.02 0.24 -0.04 1.21 1.68 1t17A15 ILE 110 HG23 0.23 0.00 -0.33 -0.04 0.93 0.80 1t17A15 ILE 110 HD13 0.27 -0.02 -0.33 -0.04 0.88 0.76 1t17A15 GLU 111 H -0.15 0.48 0.36 -0.55 8.60 8.73 1t17A15 GLU 111 HA -0.21 0.26 1.12 -0.75 4.29 4.70 1t17A15 GLU 111 HB2 -0.19 0.12 0.07 -0.04 2.09 2.05 1t17A15 GLU 111 HB3 -0.20 -0.22 0.03 -0.04 1.99 1.55 1t17A15 GLU 111 HG2 -0.15 0.23 0.02 -0.04 2.34 2.40 1t17A15 GLU 111 HG3 -0.12 -0.02 -0.05 -0.04 2.34 2.12 1t17A15 PHE 112 H -0.39 0.55 0.21 -0.55 8.34 8.16 1t17A15 PHE 112 HA -0.26 0.18 0.95 -0.75 4.62 4.73 1t17A15 PHE 112 HB2 -0.09 -0.00 -0.07 -0.04 3.15 2.94 1t17A15 PHE 112 HB3 -0.18 -0.05 -0.08 -0.04 3.06 2.71 1t17A15 PHE 112 HD2 -0.34 -0.04 -0.15 -0.04 7.28 6.70 1t17A15 PHE 112 HE2 -0.11 0.00 -0.07 -0.04 7.38 7.17 1t17A15 PHE 112 HZ 0.01 0.01 -0.08 -0.04 7.32 7.22 1t17A15 ALA 113 H -0.24 0.19 0.19 -0.55 8.40 7.99 1t17A15 ALA 113 HA -0.00 0.08 0.84 -0.75 4.34 4.50 1t17A15 ALA 113 HB3 -0.11 -0.03 0.00 -0.04 1.41 1.23 1t17A15 PHE 114 H 0.18 0.22 0.12 -0.55 8.34 8.31 1t17A15 PHE 114 HA 0.07 0.22 0.92 -0.75 4.62 5.07 1t17A15 PHE 114 HB2 0.07 0.00 -0.07 -0.04 3.15 3.11 1t17A15 PHE 114 HB3 0.04 -0.11 -0.09 -0.04 3.06 2.86 1t17A15 PHE 114 HD2 0.10 -0.03 -0.05 -0.04 7.28 7.25 1t17A15 PHE 114 HE2 -0.07 0.03 -0.07 -0.04 7.38 7.23 1t17A15 PHE 114 HZ -0.25 0.03 -0.07 -0.04 7.32 6.99 1t17A15 LYS 115 H 0.24 0.10 0.14 -0.55 8.42 8.34 1t17A15 LYS 115 HA 0.09 0.24 0.72 -0.75 4.32 4.61 1t17A15 LYS 115 HB2 0.09 -0.04 0.11 -0.04 1.87 1.98 1t17A15 LYS 115 HB3 0.06 0.05 0.06 -0.04 1.79 1.92 1t17A15 LYS 115 HG2 0.05 0.07 -0.01 -0.04 1.46 1.54 1t17A15 LYS 115 HG3 0.08 0.01 -0.18 -0.04 1.46 1.33 1t17A15 LYS 115 HD2 0.09 0.07 -0.00 -0.04 1.69 1.80 1t17A15 LYS 115 HD3 0.15 -0.11 0.11 -0.04 1.68 1.79 1t17A15 LYS 115 HE2 0.08 -0.01 0.04 -0.04 2.99 3.06 1t17A15 LYS 115 HE3 0.06 0.00 0.02 -0.04 2.99 3.03 1t17A15 SER 116 H 0.11 0.05 0.07 -0.55 8.46 8.14 1t17A15 SER 116 HA 0.03 0.22 0.70 -0.75 4.49 4.69 1t17A15 SER 116 HB2 0.00 0.04 0.22 -0.04 3.95 4.16 1t17A15 SER 116 HB3 -0.01 -0.26 0.13 -0.04 3.93 3.74 1t17A15 ALA 117 H 0.03 0.33 0.21 -0.55 8.40 8.42 1t17A15 ALA 117 HA 0.05 0.11 0.29 -0.75 4.34 4.03 1t17A15 ALA 117 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 1t17A15 LEU 118 H -0.01 0.02 -0.45 -0.55 8.37 7.38 1t17A15 LEU 118 HA -0.03 0.18 0.54 -0.75 4.35 4.28 1t17A15 LEU 118 HB2 -0.02 -0.05 0.10 -0.04 1.64 1.63 1t17A15 LEU 118 HB3 -0.04 0.07 -0.02 -0.04 1.64 1.60 1t17A15 LEU 118 HG -0.02 0.05 0.01 -0.04 1.64 1.65 1t17A15 LEU 118 HD13 -0.03 0.02 0.01 -0.04 0.93 0.88 1t17A15 LEU 118 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.75 1t17A15 LEU 119 H -0.08 0.06 -0.03 -0.55 8.37 7.78 1t17A15 LEU 119 HA -0.18 0.08 0.41 -0.75 4.35 3.90 1t17A15 LEU 119 HB2 -0.16 -0.04 0.15 -0.04 1.64 1.55 1t17A15 LEU 119 HB3 -0.38 0.06 0.06 -0.04 1.64 1.34 1t17A15 LEU 119 HG -0.05 -0.05 0.07 -0.04 1.64 1.57 1t17A15 LEU 119 HD13 -0.01 0.02 0.03 -0.04 0.93 0.94 1t17A15 LEU 119 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 1t17A15 ASP 120 H -0.12 0.44 -0.60 -0.55 8.40 7.57 1t17A15 ASP 120 HA -0.21 0.02 0.29 -0.75 4.63 3.98 1t17A15 ASP 120 HB2 0.05 0.05 -0.00 -0.04 2.71 2.76 1t17A15 ASP 120 HB3 0.02 0.11 -0.03 -0.04 2.70 2.76 1t17A15 ALA 121 H -0.10 0.41 -0.12 -0.55 8.40 8.05 1t17A15 ALA 121 HA -0.15 0.08 0.47 -0.75 4.34 3.99 1t17A15 ALA 121 HB3 -0.04 0.04 0.08 -0.04 1.41 1.46 1t17A15 MET 122 H -0.15 0.62 -0.08 -0.55 8.47 8.31 1t17A15 MET 122 HA -0.09 0.06 0.39 -0.75 4.52 4.12 1t17A15 MET 122 HB2 -0.12 0.13 0.06 -0.04 2.15 2.18 1t17A15 MET 122 HB3 -0.14 0.03 0.02 -0.04 2.03 1.89 1t17A15 MET 122 HG2 -0.07 0.00 0.05 -0.04 2.63 2.57 1t17A15 MET 122 HG3 -0.07 -0.02 -0.04 -0.04 2.56 2.39 1t17A15 MET 122 HE3 -0.07 0.00 -0.02 -0.04 2.10 1.97 1t17A15 LEU 123 H -0.33 0.80 -0.09 -0.55 8.37 8.21 1t17A15 LEU 123 HA -0.14 0.08 0.58 -0.75 4.35 4.12 1t17A15 LEU 123 HB2 -0.73 0.25 0.18 -0.04 1.64 1.31 1t17A15 LEU 123 HB3 -0.21 -0.03 -0.03 -0.04 1.64 1.33 1t17A15 LEU 123 HG -0.19 -0.05 0.01 -0.04 1.64 1.37 1t17A15 LEU 123 HD13 -0.41 -0.01 -0.02 -0.04 0.93 0.45 1t17A15 LEU 123 HD23 -0.00 0.01 0.05 -0.04 0.89 0.91 1t17A15 ALA 124 H -0.35 0.60 -0.10 -0.55 8.40 7.99 1t17A15 ALA 124 HA -0.42 -0.01 0.34 -0.75 4.34 3.50 1t17A15 ALA 124 HB3 -1.10 -0.02 0.09 -0.04 1.41 0.34 1t17A15 ALA 125 H -0.19 0.13 -1.09 -0.55 8.40 6.70 1t17A15 ALA 125 HA 0.01 0.05 0.56 -0.75 4.34 4.20 1t17A15 ALA 125 HB3 -0.04 0.01 0.13 -0.04 1.41 1.47 1t17A15 ASN 126 H -0.06 0.43 0.05 -0.55 8.53 8.40 1t17A15 ASN 126 HA 0.04 0.03 0.46 -0.75 4.76 4.53 1t17A15 ASN 126 HB2 0.08 -0.05 0.10 -0.04 2.88 2.97 1t17A15 ASN 126 HB3 0.02 0.07 0.17 -0.04 2.79 3.01 1t17A15 ASN 126 HD21 -0.01 0.03 0.11 -0.04 7.03 7.11 1t17A15 ASN 126 HD22 -0.01 -0.08 0.11 -0.04 7.74 7.72 1t17A15 VAL 127 H -0.09 0.49 -0.42 -0.55 8.24 7.68 1t17A15 VAL 127 HA 0.07 0.00 0.29 -0.75 4.13 3.74 1t17A15 VAL 127 HB -0.16 0.08 0.08 -0.04 2.12 2.08 1t17A15 VAL 127 HG13 -0.16 -0.01 -0.12 -0.04 0.97 0.63 1t17A15 VAL 127 HG23 0.09 -0.02 -0.06 -0.04 0.95 0.92 1t17A15 ASP 128 H 0.09 0.42 -0.47 -0.55 8.40 7.90 1t17A15 ASP 128 HA 0.21 0.05 0.35 -0.75 4.63 4.48 1t17A15 ASP 128 HB2 0.33 0.08 0.14 -0.04 2.71 3.22 1t17A15 ASP 128 HB3 0.13 0.06 0.09 -0.04 2.70 2.95 1t17A15 ARG 129 H 0.08 0.25 -0.14 -0.55 8.46 8.09 1t17A15 ARG 129 HA 0.05 0.03 0.42 -0.75 4.34 4.09 1t17A15 ARG 129 HB2 0.09 0.15 0.23 -0.04 1.90 2.33 1t17A15 ARG 129 HB3 0.08 -0.05 0.04 -0.04 1.80 1.83 1t17A15 ARG 129 HG2 0.06 0.03 0.10 -0.04 1.67 1.83 1t17A15 ARG 129 HG3 0.06 -0.00 0.06 -0.04 1.67 1.75 1t17A15 ARG 129 HD2 0.05 -0.00 0.02 -0.04 3.22 3.26 1t17A15 ARG 129 HD3 0.05 -0.04 0.05 -0.04 3.22 3.25 1t17A15 ALA 130 H 0.10 0.76 -0.05 -0.55 8.40 8.66 1t17A15 ALA 130 HA 0.10 -0.03 0.42 -0.75 4.34 4.08 1t17A15 ALA 130 HB3 0.23 0.04 0.06 -0.04 1.41 1.69 1t17A15 ALA 131 H 0.05 0.67 -0.17 -0.55 8.40 8.41 1t17A15 ALA 131 HA -0.24 0.00 0.41 -0.75 4.34 3.75 1t17A15 ALA 131 HB3 0.18 0.06 0.05 -0.04 1.41 1.66 1t17A15 GLY 132 H 0.01 0.44 -0.39 -0.55 8.43 7.94 1t17A15 GLY 132 HA2 -0.04 0.02 0.49 -0.51 4.01 3.97 1t17A15 GLY 132 HA3 0.00 0.07 0.35 -0.51 4.01 3.93 1t17A15 LYS 133 H -0.02 0.75 0.07 -0.55 8.42 8.66 1t17A15 LYS 133 HA 0.02 0.03 0.49 -0.75 4.32 4.11 1t17A15 LYS 133 HB2 0.04 -0.04 0.09 -0.04 1.87 1.91 1t17A15 LYS 133 HB3 0.02 0.08 0.13 -0.04 1.79 1.98 1t17A15 LYS 133 HG2 0.03 -0.04 0.10 -0.04 1.46 1.51 1t17A15 LYS 133 HG3 -0.03 0.19 0.10 -0.04 1.46 1.68 1t17A15 LYS 133 HD2 -0.08 0.01 -0.03 -0.04 1.69 1.56 1t17A15 LYS 133 HD3 0.04 -0.27 0.02 -0.04 1.68 1.43 1t17A15 LYS 133 HE2 -0.23 0.02 -0.08 -0.04 2.99 2.66 1t17A15 LYS 133 HE3 0.03 0.05 -0.74 -0.04 2.99 2.28 1t17A15 LEU 134 H -0.25 0.58 -0.23 -0.55 8.37 7.93 1t17A15 LEU 134 HA -0.29 0.03 0.47 -0.75 4.35 3.80 1t17A15 LEU 134 HB2 -2.46 -0.06 0.06 -0.04 1.64 -0.86 1t17A15 LEU 134 HB3 -0.93 0.17 0.18 -0.04 1.64 1.02 1t17A15 LEU 134 HG -0.42 0.06 -0.19 -0.04 1.64 1.04 1t17A15 LEU 134 HD13 -0.45 -0.02 -0.09 -0.04 0.93 0.33 1t17A15 LEU 134 HD23 -1.49 0.00 -0.09 -0.04 0.89 -0.73 1t17A15 ILE 135 H -0.19 0.53 -0.26 -0.55 8.25 7.78 1t17A15 ILE 135 HA -0.15 0.01 0.41 -0.75 4.18 3.69 1t17A15 ILE 135 HB -0.12 0.16 0.24 -0.04 1.89 2.12 1t17A15 ILE 135 HG12 -0.56 -0.08 -0.02 -0.04 1.49 0.79 1t17A15 ILE 135 HG13 -0.38 0.11 0.06 -0.04 1.21 0.96 1t17A15 ILE 135 HG23 -0.07 -0.03 -0.09 -0.04 0.93 0.69 1t17A15 ILE 135 HD13 -0.26 -0.02 -0.11 -0.04 0.88 0.44 1t17A15 ALA 136 H -0.02 0.51 -0.23 -0.55 8.40 8.11 1t17A15 ALA 136 HA 0.04 0.01 0.45 -0.75 4.34 4.08 1t17A15 ALA 136 HB3 0.04 0.02 0.12 -0.04 1.41 1.54 1t17A15 CYS 137 H 0.05 0.44 -0.35 -0.55 8.50 8.09 1t17A15 CYS 137 HA 0.19 -0.00 0.43 -0.75 4.58 4.44 1t17A15 CYS 137 HB2 0.18 0.08 0.16 -0.04 2.97 3.35 1t17A15 CYS 137 HB3 0.14 0.13 0.20 -0.04 2.97 3.40 1t17A15 PHE 138 H 0.18 0.66 -0.05 -0.55 8.34 8.57 1t17A15 PHE 138 HA 0.04 0.00 0.36 -0.75 4.62 4.27 1t17A15 PHE 138 HB2 -0.04 0.06 0.10 -0.04 3.15 3.22 1t17A15 PHE 138 HB3 -0.05 0.16 0.12 -0.04 3.06 3.24 1t17A15 PHE 138 HD2 0.00 0.02 -0.10 -0.04 7.28 7.16 1t17A15 PHE 138 HE2 0.00 0.02 -0.10 -0.04 7.38 7.26 1t17A15 PHE 138 HZ -0.04 -0.11 -0.58 -0.04 7.32 6.55 1t17A15 GLU 139 H 0.13 0.51 -0.35 -0.55 8.60 8.34 1t17A15 GLU 139 HA 0.02 0.00 0.42 -0.75 4.29 3.98 1t17A15 GLU 139 HB2 0.09 0.19 0.15 -0.04 2.09 2.47 1t17A15 GLU 139 HB3 0.06 0.07 0.12 -0.04 1.99 2.20 1t17A15 GLU 139 HG2 0.17 -0.07 0.04 -0.04 2.34 2.43 1t17A15 GLU 139 HG3 0.10 -0.00 0.02 -0.04 2.34 2.42 1t17A15 ALA 140 H 0.04 0.76 0.00 -0.55 8.40 8.66 1t17A15 ALA 140 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 1t17A15 ALA 140 HB3 0.04 0.07 0.12 -0.04 1.41 1.59 1t17A15 ARG 141 H -0.02 0.63 -0.27 -0.55 8.46 8.24 1t17A15 ARG 141 HA -0.04 0.02 0.39 -0.75 4.34 3.95 1t17A15 ARG 141 HB2 -0.02 0.17 0.14 -0.04 1.90 2.15 1t17A15 ARG 141 HB3 -0.14 -0.01 -0.06 -0.04 1.80 1.55 1t17A15 ARG 141 HG2 0.00 -0.03 0.02 -0.04 1.67 1.63 1t17A15 ARG 141 HG3 0.08 0.01 -0.03 -0.04 1.67 1.70 1t17A15 ARG 141 HD2 0.06 -0.04 -0.06 -0.04 3.22 3.14 1t17A15 ARG 141 HD3 0.06 -0.00 -0.03 -0.04 3.22 3.20 1t17A15 ALA 142 H -0.25 0.51 -0.24 -0.55 8.40 7.88 1t17A15 ALA 142 HA -0.30 -0.02 0.46 -0.75 4.34 3.73 1t17A15 ALA 142 HB3 -0.47 0.04 0.14 -0.04 1.41 1.08 1t17A15 GLN 143 H -0.12 0.58 -0.08 -0.55 8.47 8.30 1t17A15 GLN 143 HA -0.13 0.03 0.47 -0.75 4.36 3.98 1t17A15 GLN 143 HB2 -0.00 0.10 0.14 -0.04 2.15 2.35 1t17A15 GLN 143 HB3 -0.01 0.03 -0.02 -0.04 2.02 1.97 1t17A15 GLN 143 HG2 0.02 -0.02 0.06 -0.04 2.40 2.42 1t17A15 GLN 143 HG3 0.12 -0.01 0.01 -0.04 2.39 2.47 1t17A15 GLN 143 HE21 0.07 0.00 -0.00 -0.04 6.97 7.00 1t17A15 GLN 143 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.66 1t17A15 GLN 144 H -0.07 0.53 -0.21 -0.55 8.47 8.17 1t17A15 GLN 144 HA -0.04 0.02 0.44 -0.75 4.36 4.03 1t17A15 GLN 144 HB2 -0.03 0.03 0.09 -0.04 2.15 2.19 1t17A15 GLN 144 HB3 -0.05 0.06 0.17 -0.04 2.02 2.16 1t17A15 GLN 144 HG2 -0.04 -0.00 -0.11 -0.04 2.40 2.20 1t17A15 GLN 144 HG3 -0.03 -0.04 0.03 -0.04 2.39 2.31 1t17A15 GLN 144 HE21 -0.03 -0.00 -0.07 -0.04 6.97 6.82 1t17A15 GLN 144 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.56 1t17A15 LEU 145 H -0.11 0.48 -0.24 -0.55 8.37 7.95 1t17A15 LEU 145 HA -0.09 0.07 0.56 -0.75 4.35 4.13 1t17A15 LEU 145 HB2 -0.13 0.19 0.16 -0.04 1.64 1.83 1t17A15 LEU 145 HB3 -0.19 -0.02 0.10 -0.04 1.64 1.49 1t17A15 LEU 145 HG -0.10 -0.00 0.03 -0.04 1.64 1.53 1t17A15 LEU 145 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 1t17A15 LEU 145 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.56 1t17A15 HIS 146 H -0.08 0.66 0.08 -0.55 8.41 8.53 1t17A15 HIS 146 HA -0.10 0.01 0.39 -0.75 4.63 4.17 1t17A15 HIS 146 HB2 -0.30 0.23 0.20 -0.04 3.26 3.36 1t17A15 HIS 146 HB3 -0.13 -0.01 -0.01 -0.04 3.20 3.01 1t17A15 HIS 146 HD2 -0.38 0.02 0.07 -0.04 6.97 6.64 1t17A15 HIS 146 HE1 -0.02 -0.02 0.04 -0.04 7.75 7.71 1t17A15 GLY 147 H -0.02 0.35 -0.55 -0.55 8.43 7.67 1t17A15 GLY 147 HA2 0.01 -0.06 0.37 -0.51 4.01 3.82 1t17A15 GLY 147 HA3 -0.01 0.06 0.30 -0.51 4.01 3.85 1t17A15 ALA 148 H -0.04 0.38 -0.27 -0.55 8.40 7.93 1t17A15 ALA 148 HA -0.04 0.03 0.18 -0.75 4.34 3.75 1t17A15 ALA 148 HB3 -0.03 0.06 -0.11 -0.04 1.41 1.28