============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 13 0.840 13.334 1.568 -3.713 -99.200 -91.000 PHE 33 1.000 -3.809 0.299 1.884 -99.200 -91.000 PHE 41 1.000 4.512 -2.410 5.083 -99.200 -91.000 TRP 55 1.040 17.859 -0.886 -9.083 -99.200 -91.000 TRP6 55 1.020 15.735 -1.395 -8.221 -99.200 -91.000 TYR 70 0.840 17.526 12.371 -9.434 -99.200 -91.000 PHE 77 1.000 10.155 1.439 -7.431 -99.200 -91.000 TYR 82 0.840 6.210 3.578 -10.550 -99.200 -91.000 TYR 86 0.840 -0.752 10.572 -1.600 -99.200 -91.000 PHE 89 1.000 -1.511 3.716 -0.634 -99.200 -91.000 PHE 90 1.000 -6.857 9.243 -1.883 -99.200 -91.000 TYR 99 0.840 -5.468 -6.306 -0.819 -99.200 -91.000 PHE 101 1.000 -0.499 1.189 -7.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wryA17 GLY 1 HA2 0.00 -0.05 0.22 -0.51 4.01 3.68 1wryA17 GLY 1 HA3 0.00 -0.04 0.15 -0.51 4.01 3.62 1wryA17 SER 2 H 0.00 0.31 0.20 -0.55 8.46 8.43 1wryA17 SER 2 HA 0.00 0.04 0.38 -0.75 4.49 4.16 1wryA17 SER 2 HB2 0.01 0.00 -0.41 -0.04 3.95 3.51 1wryA17 SER 2 HB3 0.01 -0.06 -0.04 -0.04 3.93 3.79 1wryA17 SER 3 H 0.01 0.06 0.09 -0.55 8.46 8.07 1wryA17 SER 3 HA 0.01 -0.03 0.36 -0.75 4.49 4.08 1wryA17 SER 3 HB2 0.01 -0.05 -0.33 -0.04 3.95 3.54 1wryA17 SER 3 HB3 0.01 0.13 0.12 -0.04 3.93 4.15 1wryA17 GLY 4 H 0.01 0.05 0.08 -0.55 8.43 8.02 1wryA17 GLY 4 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 1wryA17 GLY 4 HA3 0.00 0.23 0.89 -0.51 4.01 4.63 1wryA17 SER 5 H 0.01 0.31 0.22 -0.55 8.46 8.46 1wryA17 SER 5 HA -0.00 0.08 0.43 -0.75 4.49 4.25 1wryA17 SER 5 HB2 0.00 -0.04 -0.42 -0.04 3.95 3.45 1wryA17 SER 5 HB3 0.00 0.09 -0.04 -0.04 3.93 3.95 1wryA17 SER 6 H -0.00 0.07 0.13 -0.55 8.46 8.12 1wryA17 SER 6 HA -0.00 0.08 0.32 -0.75 4.49 4.13 1wryA17 SER 6 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.99 1wryA17 SER 6 HB3 -0.00 0.04 0.05 -0.04 3.93 3.97 1wryA17 GLY 7 H 0.01 0.24 0.20 -0.55 8.43 8.34 1wryA17 GLY 7 HA2 0.01 -0.01 0.24 -0.51 4.01 3.74 1wryA17 GLY 7 HA3 0.01 0.13 0.83 -0.51 4.01 4.48 1wryA17 MET 8 H 0.02 0.08 0.11 -0.55 8.47 8.14 1wryA17 MET 8 HA 0.04 -0.04 0.39 -0.75 4.52 4.15 1wryA17 MET 8 HB2 0.03 0.15 -0.11 -0.04 2.15 2.18 1wryA17 MET 8 HB3 0.04 0.09 0.05 -0.04 2.03 2.16 1wryA17 MET 8 HG2 0.03 -0.02 0.02 -0.04 2.63 2.61 1wryA17 MET 8 HG3 0.02 -0.10 -0.09 -0.04 2.56 2.36 1wryA17 MET 8 HE3 0.01 -0.04 -0.12 -0.04 2.10 1.91 1wryA17 VAL 9 H 0.04 0.01 0.10 -0.55 8.24 7.84 1wryA17 VAL 9 HA 0.05 0.29 0.64 -0.75 4.13 4.36 1wryA17 VAL 9 HB 0.04 -0.08 0.13 -0.04 2.12 2.16 1wryA17 VAL 9 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.73 1wryA17 VAL 9 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 1wryA17 ILE 10 H 0.11 0.52 0.32 -0.55 8.25 8.64 1wryA17 ILE 10 HA 0.11 0.18 1.00 -0.75 4.18 4.72 1wryA17 ILE 10 HB 0.18 0.03 0.09 -0.04 1.89 2.15 1wryA17 ILE 10 HG12 0.10 0.15 -0.17 -0.04 1.49 1.53 1wryA17 ILE 10 HG13 0.12 -0.08 -0.07 -0.04 1.21 1.14 1wryA17 ILE 10 HG23 0.14 -0.03 -0.13 -0.04 0.93 0.86 1wryA17 ILE 10 HD13 0.02 0.04 -0.07 -0.04 0.88 0.83 1wryA17 ARG 11 H 0.17 0.67 0.38 -0.55 8.46 9.13 1wryA17 ARG 11 HA 0.14 0.04 0.99 -0.75 4.34 4.75 1wryA17 ARG 11 HB2 0.23 0.09 -0.01 -0.04 1.90 2.17 1wryA17 ARG 11 HB3 0.13 -0.02 -0.14 -0.04 1.80 1.73 1wryA17 ARG 11 HG2 0.01 -0.06 -0.10 -0.04 1.67 1.48 1wryA17 ARG 11 HG3 0.07 -0.08 -0.26 -0.04 1.67 1.36 1wryA17 ARG 11 HD2 0.11 0.30 0.01 -0.04 3.22 3.59 1wryA17 ARG 11 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.08 1wryA17 VAL 12 H 0.13 0.47 0.30 -0.55 8.24 8.59 1wryA17 VAL 12 HA 0.32 0.37 1.17 -0.75 4.13 5.23 1wryA17 VAL 12 HB 0.10 -0.06 0.11 -0.04 2.12 2.22 1wryA17 VAL 12 HG13 0.07 -0.05 -0.24 -0.04 0.97 0.71 1wryA17 VAL 12 HG23 0.08 0.04 -0.24 -0.04 0.95 0.79 1wryA17 TYR 13 H 0.49 0.84 0.30 -0.55 8.29 9.37 1wryA17 TYR 13 HA 0.06 0.27 0.98 -0.75 4.56 5.12 1wryA17 TYR 13 HB2 0.20 0.04 0.18 -0.04 3.06 3.44 1wryA17 TYR 13 HB3 0.08 -0.03 0.01 -0.04 2.98 3.00 1wryA17 TYR 13 HD2 0.06 -0.02 -0.31 -0.04 7.15 6.84 1wryA17 TYR 13 HE2 0.02 -0.02 -0.12 -0.04 6.85 6.68 1wryA17 ILE 14 H 0.05 0.80 0.34 -0.55 8.25 8.88 1wryA17 ILE 14 HA 0.09 0.16 0.90 -0.75 4.18 4.57 1wryA17 ILE 14 HB 0.04 -0.11 0.05 -0.04 1.89 1.83 1wryA17 ILE 14 HG12 0.04 0.07 -0.08 -0.04 1.49 1.48 1wryA17 ILE 14 HG13 0.02 0.00 -0.16 -0.04 1.21 1.04 1wryA17 ILE 14 HG23 0.05 0.01 -0.12 -0.04 0.93 0.82 1wryA17 ILE 14 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.73 1wryA17 ALA 15 H 0.04 0.24 -0.01 -0.55 8.40 8.12 1wryA17 ALA 15 HA 0.03 -0.13 1.02 -0.75 4.34 4.51 1wryA17 ALA 15 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 1wryA17 SER 16 H 0.01 0.15 -0.10 -0.55 8.46 7.98 1wryA17 SER 16 HA 0.01 0.08 0.26 -0.75 4.49 4.09 1wryA17 SER 16 HB2 0.01 0.04 0.06 -0.04 3.95 4.02 1wryA17 SER 16 HB3 0.00 -0.12 0.07 -0.04 3.93 3.84 1wryA17 SER 17 H 0.01 -0.23 -0.53 -0.55 8.46 7.16 1wryA17 SER 17 HA 0.01 0.12 0.51 -0.75 4.49 4.37 1wryA17 SER 17 HB2 0.01 -0.17 0.07 -0.04 3.95 3.81 1wryA17 SER 17 HB3 0.01 -0.08 0.12 -0.04 3.93 3.94 1wryA17 SER 18 H 0.01 -0.18 0.07 -0.55 8.46 7.81 1wryA17 SER 18 HA 0.01 -0.02 0.37 -0.75 4.49 4.09 1wryA17 SER 18 HB2 0.01 0.30 -0.34 -0.04 3.95 3.88 1wryA17 SER 18 HB3 0.01 -0.14 0.19 -0.04 3.93 3.94 1wryA17 GLY 19 H 0.01 -0.03 0.22 -0.55 8.43 8.08 1wryA17 GLY 19 HA2 0.00 0.26 0.73 -0.51 4.01 4.49 1wryA17 GLY 19 HA3 0.01 0.02 0.34 -0.51 4.01 3.86 1wryA17 SER 20 H 0.00 0.12 0.23 -0.55 8.46 8.27 1wryA17 SER 20 HA -0.00 0.30 0.91 -0.75 4.49 4.95 1wryA17 SER 20 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.92 1wryA17 SER 20 HB3 -0.02 -0.23 0.07 -0.04 3.93 3.71 1wryA17 THR 21 H -0.01 0.17 0.20 -0.55 8.28 8.09 1wryA17 THR 21 HA -0.01 0.23 0.74 -0.75 4.39 4.60 1wryA17 THR 21 HB -0.01 -0.01 0.15 -0.04 4.32 4.40 1wryA17 THR 21 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.15 1wryA17 ALA 22 H -0.03 0.09 0.11 -0.55 8.40 8.03 1wryA17 ALA 22 HA -0.05 0.12 0.39 -0.75 4.34 4.05 1wryA17 ALA 22 HB3 -0.06 0.04 0.12 -0.04 1.41 1.46 1wryA17 ILE 23 H -0.04 0.06 -0.26 -0.55 8.25 7.46 1wryA17 ILE 23 HA -0.06 0.12 0.31 -0.75 4.18 3.80 1wryA17 ILE 23 HB -0.01 -0.02 0.02 -0.04 1.89 1.84 1wryA17 ILE 23 HG12 -0.04 0.11 0.02 -0.04 1.49 1.54 1wryA17 ILE 23 HG13 -0.02 -0.09 0.03 -0.04 1.21 1.09 1wryA17 ILE 23 HG23 0.00 0.02 -0.17 -0.04 0.93 0.74 1wryA17 ILE 23 HD13 0.01 0.02 0.04 -0.04 0.88 0.91 1wryA17 LYS 24 H -0.01 0.21 -0.28 -0.55 8.42 7.79 1wryA17 LYS 24 HA 0.00 -0.03 0.26 -0.75 4.32 3.80 1wryA17 LYS 24 HB2 -0.00 0.09 0.17 -0.04 1.87 2.08 1wryA17 LYS 24 HB3 0.00 -0.00 0.03 -0.04 1.79 1.78 1wryA17 LYS 24 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 1wryA17 LYS 24 HG3 0.00 -0.10 0.08 -0.04 1.46 1.40 1wryA17 LYS 24 HD2 0.00 0.14 0.01 -0.04 1.69 1.80 1wryA17 LYS 24 HD3 -0.00 0.10 0.05 -0.04 1.68 1.79 1wryA17 LYS 24 HE2 0.00 -0.06 0.02 -0.04 2.99 2.91 1wryA17 LYS 24 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 1wryA17 LYS 25 H -0.02 0.49 -0.49 -0.55 8.42 7.85 1wryA17 LYS 25 HA 0.01 0.04 0.48 -0.75 4.32 4.09 1wryA17 LYS 25 HB2 -0.02 0.08 0.20 -0.04 1.87 2.08 1wryA17 LYS 25 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.76 1wryA17 LYS 25 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 1wryA17 LYS 25 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 1wryA17 LYS 25 HD2 0.01 0.00 -0.08 -0.04 1.69 1.58 1wryA17 LYS 25 HD3 -0.00 0.05 -0.09 -0.04 1.68 1.60 1wryA17 LYS 25 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 1wryA17 LYS 25 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1wryA17 LYS 26 H -0.07 0.81 0.24 -0.55 8.42 8.85 1wryA17 LYS 26 HA 0.03 0.00 0.39 -0.75 4.32 3.99 1wryA17 LYS 26 HB2 -0.14 0.04 0.19 -0.04 1.87 1.92 1wryA17 LYS 26 HB3 -0.17 -0.04 0.08 -0.04 1.79 1.62 1wryA17 LYS 26 HG2 -0.63 -0.02 0.07 -0.04 1.46 0.84 1wryA17 LYS 26 HG3 -0.28 0.04 0.06 -0.04 1.46 1.24 1wryA17 LYS 26 HD2 -0.42 0.07 0.03 -0.04 1.69 1.33 1wryA17 LYS 26 HD3 -1.61 -0.04 0.01 -0.04 1.68 0.00 1wryA17 LYS 26 HE2 -0.51 0.01 -0.01 -0.04 2.99 2.45 1wryA17 LYS 26 HE3 -0.28 -0.07 -0.04 -0.04 2.99 2.56 1wryA17 GLN 27 H -0.01 0.86 -0.10 -0.55 8.47 8.67 1wryA17 GLN 27 HA -0.00 -0.06 0.36 -0.75 4.36 3.91 1wryA17 GLN 27 HB2 0.01 0.17 -0.02 -0.04 2.15 2.27 1wryA17 GLN 27 HB3 0.01 -0.08 -0.03 -0.04 2.02 1.88 1wryA17 GLN 27 HG2 0.03 -0.11 -0.00 -0.04 2.40 2.27 1wryA17 GLN 27 HG3 0.00 0.22 -0.10 -0.04 2.39 2.47 1wryA17 GLN 27 HE21 0.01 0.18 -0.32 -0.04 6.97 6.80 1wryA17 GLN 27 HE22 0.02 0.02 -0.32 -0.04 7.69 7.36 1wryA17 GLN 28 H 0.01 0.54 -0.26 -0.55 8.47 8.21 1wryA17 GLN 28 HA 0.01 -0.05 0.50 -0.75 4.36 4.07 1wryA17 GLN 28 HB2 0.02 0.20 0.35 -0.04 2.15 2.68 1wryA17 GLN 28 HB3 0.03 -0.09 0.08 -0.04 2.02 2.00 1wryA17 GLN 28 HG2 0.03 -0.11 0.08 -0.04 2.40 2.36 1wryA17 GLN 28 HG3 0.02 0.15 0.13 -0.04 2.39 2.65 1wryA17 GLN 28 HE21 0.01 0.05 -0.05 -0.04 6.97 6.95 1wryA17 GLN 28 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.61 1wryA17 ASP 29 H 0.05 0.62 -0.22 -0.55 8.40 8.30 1wryA17 ASP 29 HA 0.12 0.02 0.47 -0.75 4.63 4.49 1wryA17 ASP 29 HB2 0.14 0.01 0.05 -0.04 2.71 2.86 1wryA17 ASP 29 HB3 0.25 0.05 0.05 -0.04 2.70 3.01 1wryA17 VAL 30 H -0.04 0.43 -0.18 -0.55 8.24 7.89 1wryA17 VAL 30 HA -0.73 0.09 0.57 -0.75 4.13 3.31 1wryA17 VAL 30 HB -0.21 0.10 0.09 -0.04 2.12 2.06 1wryA17 VAL 30 HG13 -0.59 -0.01 -0.10 -0.04 0.97 0.22 1wryA17 VAL 30 HG23 -0.30 0.03 -0.08 -0.04 0.95 0.56 1wryA17 LEU 31 H -0.09 0.38 -0.11 -0.55 8.37 8.00 1wryA17 LEU 31 HA -0.52 0.11 0.55 -0.75 4.35 3.73 1wryA17 LEU 31 HB2 -0.02 0.01 0.17 -0.04 1.64 1.76 1wryA17 LEU 31 HB3 0.01 0.00 -0.02 -0.04 1.64 1.58 1wryA17 LEU 31 HG -0.05 0.22 0.02 -0.04 1.64 1.79 1wryA17 LEU 31 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.82 1wryA17 LEU 31 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 1wryA17 GLY 32 H 0.01 0.83 0.11 -0.55 8.43 8.84 1wryA17 GLY 32 HA2 0.05 0.01 0.36 -0.51 4.01 3.92 1wryA17 GLY 32 HA3 0.07 0.13 0.34 -0.51 4.01 4.03 1wryA17 PHE 33 H 0.21 0.31 -0.52 -0.55 8.34 7.78 1wryA17 PHE 33 HA 0.05 0.04 0.38 -0.75 4.62 4.34 1wryA17 PHE 33 HB2 0.25 0.09 0.11 -0.04 3.15 3.56 1wryA17 PHE 33 HB3 0.17 0.07 0.05 -0.04 3.06 3.31 1wryA17 PHE 33 HD2 0.10 0.03 -0.08 -0.04 7.28 7.29 1wryA17 PHE 33 HE2 -0.03 -0.00 -0.09 -0.04 7.38 7.21 1wryA17 PHE 33 HZ -0.24 -0.08 -0.08 -0.04 7.32 6.88 1wryA17 LEU 34 H 0.05 0.40 -0.21 -0.55 8.37 8.06 1wryA17 LEU 34 HA -0.14 0.00 0.31 -0.75 4.35 3.77 1wryA17 LEU 34 HB2 -1.15 0.10 0.11 -0.04 1.64 0.67 1wryA17 LEU 34 HB3 -0.18 -0.05 0.03 -0.04 1.64 1.40 1wryA17 LEU 34 HG 0.13 0.12 0.09 -0.04 1.64 1.94 1wryA17 LEU 34 HD13 -0.26 -0.03 -0.06 -0.04 0.93 0.54 1wryA17 LEU 34 HD23 0.28 -0.02 -0.07 -0.04 0.89 1.03 1wryA17 GLU 35 H -0.05 0.32 -0.78 -0.55 8.60 7.54 1wryA17 GLU 35 HA 0.26 0.10 0.65 -0.75 4.29 4.55 1wryA17 GLU 35 HB2 0.07 0.10 0.17 -0.04 2.09 2.39 1wryA17 GLU 35 HB3 0.11 -0.05 -0.00 -0.04 1.99 2.00 1wryA17 GLU 35 HG2 0.47 -0.00 -0.04 -0.04 2.34 2.72 1wryA17 GLU 35 HG3 0.24 0.17 -0.13 -0.04 2.34 2.58 1wryA17 ALA 36 H -0.02 0.76 0.22 -0.55 8.40 8.81 1wryA17 ALA 36 HA -0.00 0.03 0.49 -0.75 4.34 4.10 1wryA17 ALA 36 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1wryA17 ASN 37 H -0.19 0.52 -0.32 -0.55 8.53 7.98 1wryA17 ASN 37 HA -0.10 0.12 0.64 -0.75 4.76 4.67 1wryA17 ASN 37 HB2 -0.44 0.02 -0.04 -0.04 2.88 2.38 1wryA17 ASN 37 HB3 -0.14 -0.04 0.04 -0.04 2.79 2.61 1wryA17 ASN 37 HD21 -1.08 0.66 0.02 -0.04 7.03 6.58 1wryA17 ASN 37 HD22 -0.92 -0.10 -0.06 -0.04 7.74 6.62 1wryA17 LYS 38 H 0.01 0.31 -0.80 -0.55 8.42 7.38 1wryA17 LYS 38 HA 0.08 0.06 0.37 -0.75 4.32 4.07 1wryA17 LYS 38 HB2 0.03 0.04 -0.23 -0.04 1.87 1.67 1wryA17 LYS 38 HB3 0.03 -0.08 0.16 -0.04 1.79 1.87 1wryA17 LYS 38 HG2 0.02 -0.09 0.03 -0.04 1.46 1.38 1wryA17 LYS 38 HG3 0.03 0.26 0.07 -0.04 1.46 1.78 1wryA17 LYS 38 HD2 0.01 0.17 -0.09 -0.04 1.69 1.73 1wryA17 LYS 38 HD3 0.01 -0.03 -0.11 -0.04 1.68 1.51 1wryA17 LYS 38 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1wryA17 LYS 38 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1wryA17 ILE 39 H 0.15 0.98 0.08 -0.55 8.25 8.92 1wryA17 ILE 39 HA 0.15 0.15 0.76 -0.75 4.18 4.48 1wryA17 ILE 39 HB 0.17 -0.02 0.13 -0.04 1.89 2.14 1wryA17 ILE 39 HG12 0.32 0.00 -0.03 -0.04 1.49 1.75 1wryA17 ILE 39 HG13 0.12 0.20 -0.27 -0.04 1.21 1.22 1wryA17 ILE 39 HG23 0.26 -0.05 -0.18 -0.04 0.93 0.92 1wryA17 ILE 39 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.69 1wryA17 GLY 40 H 0.12 0.17 0.13 -0.55 8.43 8.31 1wryA17 GLY 40 HA2 -0.02 0.13 0.60 -0.51 4.01 4.22 1wryA17 GLY 40 HA3 0.04 0.01 0.41 -0.51 4.01 3.96 1wryA17 PHE 41 H -0.04 0.40 0.04 -0.55 8.34 8.18 1wryA17 PHE 41 HA 0.04 0.10 1.04 -0.75 4.62 5.06 1wryA17 PHE 41 HB2 0.05 0.04 0.14 -0.04 3.15 3.34 1wryA17 PHE 41 HB3 0.07 -0.07 -0.07 -0.04 3.06 2.94 1wryA17 PHE 41 HD2 0.03 0.11 -0.21 -0.04 7.28 7.17 1wryA17 PHE 41 HE2 0.02 -0.02 -0.26 -0.04 7.38 7.08 1wryA17 PHE 41 HZ 0.02 -0.05 -0.11 -0.04 7.32 7.14 1wryA17 GLU 42 H 0.25 0.68 0.51 -0.55 8.60 9.50 1wryA17 GLU 42 HA -0.11 0.20 0.95 -0.75 4.29 4.57 1wryA17 GLU 42 HB2 0.03 0.01 -0.13 -0.04 2.09 1.97 1wryA17 GLU 42 HB3 -0.01 -0.04 -0.10 -0.04 1.99 1.80 1wryA17 GLU 42 HG2 -0.07 0.11 -0.11 -0.04 2.34 2.22 1wryA17 GLU 42 HG3 -0.04 -0.01 -0.07 -0.04 2.34 2.17 1wryA17 GLU 43 H -0.01 0.21 0.14 -0.55 8.60 8.39 1wryA17 GLU 43 HA 0.10 0.18 1.02 -0.75 4.29 4.83 1wryA17 GLU 43 HB2 0.03 0.02 0.17 -0.04 2.09 2.26 1wryA17 GLU 43 HB3 0.05 -0.05 -0.02 -0.04 1.99 1.92 1wryA17 GLU 43 HG2 0.20 -0.01 -0.07 -0.04 2.34 2.43 1wryA17 GLU 43 HG3 0.32 0.00 -0.25 -0.04 2.34 2.37 1wryA17 LYS 44 H -0.04 0.75 0.36 -0.55 8.42 8.93 1wryA17 LYS 44 HA -0.17 0.14 0.99 -0.75 4.32 4.53 1wryA17 LYS 44 HB2 -0.74 -0.02 0.00 -0.04 1.87 1.08 1wryA17 LYS 44 HB3 -0.63 -0.01 -0.05 -0.04 1.79 1.07 1wryA17 LYS 44 HG2 -0.13 -0.05 -0.24 -0.04 1.46 0.99 1wryA17 LYS 44 HG3 -0.39 0.02 -0.23 -0.04 1.46 0.82 1wryA17 LYS 44 HD2 -0.18 0.07 -0.18 -0.04 1.69 1.36 1wryA17 LYS 44 HD3 -0.11 -0.06 -0.29 -0.04 1.68 1.19 1wryA17 LYS 44 HE2 -0.15 0.05 -0.11 -0.04 2.99 2.74 1wryA17 LYS 44 HE3 -0.33 -0.01 -0.09 -0.04 2.99 2.52 1wryA17 ASP 45 H -0.09 0.25 0.11 -0.55 8.40 8.12 1wryA17 ASP 45 HA -0.01 0.13 0.73 -0.75 4.63 4.72 1wryA17 ASP 45 HB2 -0.01 -0.01 0.01 -0.04 2.71 2.66 1wryA17 ASP 45 HB3 -0.03 0.14 0.11 -0.04 2.70 2.88 1wryA17 ILE 46 H 0.04 1.04 0.47 -0.55 8.25 9.25 1wryA17 ILE 46 HA 0.05 0.23 0.65 -0.75 4.18 4.36 1wryA17 ILE 46 HB 0.09 -0.02 0.06 -0.04 1.89 1.98 1wryA17 ILE 46 HG12 0.07 0.02 -0.15 -0.04 1.49 1.39 1wryA17 ILE 46 HG13 0.04 -0.05 -0.24 -0.04 1.21 0.93 1wryA17 ILE 46 HG23 0.25 0.03 -0.25 -0.04 0.93 0.92 1wryA17 ILE 46 HD13 0.09 0.02 -0.12 -0.04 0.88 0.82 1wryA17 ALA 47 H 0.02 -0.06 0.10 -0.55 8.40 7.91 1wryA17 ALA 47 HA 0.01 0.15 0.37 -0.75 4.34 4.11 1wryA17 ALA 47 HB3 0.01 -0.03 0.11 -0.04 1.41 1.46 1wryA17 ALA 48 H -0.00 0.01 -0.16 -0.55 8.40 7.71 1wryA17 ALA 48 HA -0.00 0.16 0.55 -0.75 4.34 4.29 1wryA17 ALA 48 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1wryA17 ASN 49 H -0.00 0.64 -0.94 -0.55 8.53 7.68 1wryA17 ASN 49 HA -0.01 -0.02 0.39 -0.75 4.76 4.37 1wryA17 ASN 49 HB2 -0.02 0.11 -0.42 -0.04 2.88 2.50 1wryA17 ASN 49 HB3 -0.01 -0.07 0.18 -0.04 2.79 2.85 1wryA17 ASN 49 HD21 -0.06 0.02 0.05 -0.04 7.03 7.00 1wryA17 ASN 49 HD22 -0.06 -0.01 0.05 -0.04 7.74 7.68 1wryA17 GLU 50 H 0.00 0.15 0.14 -0.55 8.60 8.34 1wryA17 GLU 50 HA -0.00 0.21 0.55 -0.75 4.29 4.30 1wryA17 GLU 50 HB2 -0.00 0.02 0.19 -0.04 2.09 2.26 1wryA17 GLU 50 HB3 0.00 0.02 0.05 -0.04 1.99 2.01 1wryA17 GLU 50 HG2 -0.02 0.04 0.04 -0.04 2.34 2.36 1wryA17 GLU 50 HG3 -0.04 -0.02 0.04 -0.04 2.34 2.29 1wryA17 GLU 51 H 0.01 0.12 0.03 -0.55 8.60 8.22 1wryA17 GLU 51 HA 0.06 0.06 0.33 -0.75 4.29 3.98 1wryA17 GLU 51 HB2 0.01 0.08 0.02 -0.04 2.09 2.15 1wryA17 GLU 51 HB3 0.01 0.03 0.12 -0.04 1.99 2.10 1wryA17 GLU 51 HG2 -0.00 -0.18 -0.03 -0.04 2.34 2.09 1wryA17 GLU 51 HG3 -0.02 0.11 -0.11 -0.04 2.34 2.28 1wryA17 ASN 52 H 0.05 0.06 -0.47 -0.55 8.53 7.63 1wryA17 ASN 52 HA 0.30 0.05 0.28 -0.75 4.76 4.63 1wryA17 ASN 52 HB2 0.06 0.18 0.03 -0.04 2.88 3.11 1wryA17 ASN 52 HB3 0.21 0.01 -0.20 -0.04 2.79 2.77 1wryA17 ASN 52 HD21 -0.27 -0.01 -0.22 -0.04 7.03 6.49 1wryA17 ASN 52 HD22 -0.25 -0.01 -0.04 -0.04 7.74 7.40 1wryA17 ARG 53 H 0.11 0.36 -0.04 -0.55 8.46 8.34 1wryA17 ARG 53 HA 0.11 0.01 0.36 -0.75 4.34 4.07 1wryA17 ARG 53 HB2 0.03 0.13 0.24 -0.04 1.90 2.26 1wryA17 ARG 53 HB3 -0.05 -0.03 0.14 -0.04 1.80 1.82 1wryA17 ARG 53 HG2 -0.11 0.02 -0.07 -0.04 1.67 1.47 1wryA17 ARG 53 HG3 0.04 -0.03 0.01 -0.04 1.67 1.64 1wryA17 ARG 53 HD2 -0.01 -0.04 -0.11 -0.04 3.22 3.02 1wryA17 ARG 53 HD3 -0.10 -0.01 -0.04 -0.04 3.22 3.02 1wryA17 LYS 54 H 0.03 0.89 0.01 -0.55 8.42 8.79 1wryA17 LYS 54 HA -0.06 0.01 0.35 -0.75 4.32 3.87 1wryA17 LYS 54 HB2 -0.01 -0.05 0.01 -0.04 1.87 1.78 1wryA17 LYS 54 HB3 0.05 -0.03 -0.01 -0.04 1.79 1.76 1wryA17 LYS 54 HG2 0.10 0.08 -0.26 -0.04 1.46 1.33 1wryA17 LYS 54 HG3 0.04 -0.00 -0.10 -0.04 1.46 1.35 1wryA17 LYS 54 HD2 0.04 0.01 -0.04 -0.04 1.69 1.65 1wryA17 LYS 54 HD3 0.04 -0.07 -0.05 -0.04 1.68 1.56 1wryA17 LYS 54 HE2 0.08 -0.05 -0.00 -0.04 2.99 2.97 1wryA17 LYS 54 HE3 0.11 0.05 -0.05 -0.04 2.99 3.05 1wryA17 TRP 55 H 0.24 0.70 0.07 -0.55 7.97 8.44 1wryA17 TRP 55 HA -0.02 -0.03 0.34 -0.75 4.62 4.15 1wryA17 TRP 55 HB2 -0.01 -0.09 0.10 -0.04 3.23 3.20 1wryA17 TRP 55 HB3 -0.01 0.06 0.14 -0.04 3.23 3.38 1wryA17 TRP 55 HD1 -0.00 -0.04 -0.02 -0.04 7.22 7.12 1wryA17 TRP 55 HE1 0.01 -0.02 -0.06 -0.04 10.20 10.09 1wryA17 TRP 55 HE3 -0.18 0.03 -0.05 -0.04 7.59 7.35 1wryA17 TRP 55 HZ2 0.02 -0.05 -0.06 -0.04 7.44 7.31 1wryA17 TRP 55 HZ3 -0.38 -0.01 -0.07 -0.04 7.13 6.63 1wryA17 TRP 55 HH2 0.02 0.02 0.09 -0.04 7.19 7.28 1wryA17 MET 56 H 0.25 0.77 -0.07 -0.55 8.47 8.87 1wryA17 MET 56 HA -0.82 -0.03 0.33 -0.75 4.52 3.25 1wryA17 MET 56 HB2 -1.00 -0.04 0.08 -0.04 2.15 1.15 1wryA17 MET 56 HB3 -0.17 0.09 0.21 -0.04 2.03 2.11 1wryA17 MET 56 HG2 -0.16 -0.05 -0.22 -0.04 2.63 2.16 1wryA17 MET 56 HG3 -1.55 -0.04 -0.06 -0.04 2.56 0.87 1wryA17 MET 56 HE3 0.04 0.07 -0.03 -0.04 2.10 2.14 1wryA17 ARG 57 H -0.07 0.87 -0.13 -0.55 8.46 8.58 1wryA17 ARG 57 HA 0.02 -0.06 0.42 -0.75 4.34 3.96 1wryA17 ARG 57 HB2 -0.00 0.19 0.25 -0.04 1.90 2.30 1wryA17 ARG 57 HB3 0.18 -0.12 0.02 -0.04 1.80 1.85 1wryA17 ARG 57 HG2 0.22 -0.12 0.07 -0.04 1.67 1.79 1wryA17 ARG 57 HG3 -0.00 0.04 0.09 -0.04 1.67 1.76 1wryA17 ARG 57 HD2 -0.69 -0.08 -0.10 -0.04 3.22 2.30 1wryA17 ARG 57 HD3 -0.22 -0.07 -0.59 -0.04 3.22 2.29 1wryA17 GLU 58 H -0.13 0.59 -0.05 -0.55 8.60 8.46 1wryA17 GLU 58 HA -0.08 -0.03 0.42 -0.75 4.29 3.85 1wryA17 GLU 58 HB2 -0.27 0.07 0.08 -0.04 2.09 1.94 1wryA17 GLU 58 HB3 -0.11 -0.11 0.09 -0.04 1.99 1.83 1wryA17 GLU 58 HG2 -0.02 0.04 0.03 -0.04 2.34 2.34 1wryA17 GLU 58 HG3 -0.01 -0.11 -0.15 -0.04 2.34 2.03 1wryA17 ASN 59 H -0.40 0.35 -0.43 -0.55 8.53 7.51 1wryA17 ASN 59 HA -0.30 -0.00 0.58 -0.75 4.76 4.28 1wryA17 ASN 59 HB2 -0.48 0.14 0.21 -0.04 2.88 2.71 1wryA17 ASN 59 HB3 -0.08 -0.11 -0.04 -0.04 2.79 2.52 1wryA17 ASN 59 HD21 -1.26 0.74 -0.08 -0.04 7.03 6.39 1wryA17 ASN 59 HD22 -3.42 -0.18 -0.19 -0.04 7.74 3.91 1wryA17 VAL 60 H -0.03 0.77 0.18 -0.55 8.24 8.61 1wryA17 VAL 60 HA -0.29 -0.09 0.34 -0.75 4.13 3.34 1wryA17 VAL 60 HB -0.03 0.13 0.15 -0.04 2.12 2.33 1wryA17 VAL 60 HG13 -0.17 -0.01 -0.16 -0.04 0.97 0.59 1wryA17 VAL 60 HG23 0.25 0.02 -0.04 -0.04 0.95 1.15 1wryA17 PRO 61 HA -0.16 0.20 0.61 -0.51 4.44 4.58 1wryA17 PRO 61 HB2 -0.17 -0.15 0.02 -0.04 2.28 1.94 1wryA17 PRO 61 HB3 -0.16 0.10 0.14 -0.04 2.02 2.06 1wryA17 PRO 61 HG2 -0.55 -0.04 0.00 -0.04 2.03 1.41 1wryA17 PRO 61 HG3 -0.38 0.09 0.03 -0.04 2.03 1.74 1wryA17 PRO 61 HD2 -1.29 0.02 0.14 -0.04 3.68 2.51 1wryA17 PRO 61 HD3 -0.87 0.14 0.15 -0.04 3.65 3.03 1wryA17 GLU 62 H -0.09 0.19 0.20 -0.55 8.60 8.35 1wryA17 GLU 62 HA -0.08 0.16 0.41 -0.75 4.29 4.03 1wryA17 GLU 62 HB2 -0.06 0.03 0.19 -0.04 2.09 2.21 1wryA17 GLU 62 HB3 -0.05 -0.02 0.07 -0.04 1.99 1.94 1wryA17 GLU 62 HG2 -0.05 0.07 0.02 -0.04 2.34 2.34 1wryA17 GLU 62 HG3 -0.05 0.03 0.05 -0.04 2.34 2.33 1wryA17 ASN 63 H -0.07 0.07 -0.09 -0.55 8.53 7.89 1wryA17 ASN 63 HA -0.04 0.08 0.30 -0.75 4.76 4.35 1wryA17 ASN 63 HB2 -0.05 -0.06 0.07 -0.04 2.88 2.80 1wryA17 ASN 63 HB3 -0.03 0.04 -0.11 -0.04 2.79 2.64 1wryA17 ASN 63 HD21 -0.03 -0.04 0.03 -0.04 7.03 6.96 1wryA17 ASN 63 HD22 -0.02 0.00 0.02 -0.04 7.74 7.70 1wryA17 SER 64 H -0.15 0.17 -0.99 -0.55 8.46 6.95 1wryA17 SER 64 HA -0.04 0.08 0.78 -0.75 4.49 4.56 1wryA17 SER 64 HB2 -0.49 0.09 0.06 -0.04 3.95 3.57 1wryA17 SER 64 HB3 -0.31 -0.06 -0.06 -0.04 3.93 3.46 1wryA17 ARG 65 H -0.10 0.22 0.08 -0.55 8.46 8.11 1wryA17 ARG 65 HA -0.03 -0.04 0.38 -0.75 4.34 3.90 1wryA17 ARG 65 HB2 -0.06 -0.00 0.16 -0.04 1.90 1.96 1wryA17 ARG 65 HB3 -0.05 -0.01 -0.04 -0.04 1.80 1.66 1wryA17 ARG 65 HG2 -0.03 -0.06 -0.07 -0.04 1.67 1.47 1wryA17 ARG 65 HG3 -0.10 0.15 -0.37 -0.04 1.67 1.31 1wryA17 ARG 65 HD2 -0.08 -0.07 -0.32 -0.04 3.22 2.71 1wryA17 ARG 65 HD3 -0.06 -0.09 -0.05 -0.04 3.22 2.98 1wryA17 PRO 66 HA -0.01 0.14 0.41 -0.51 4.44 4.47 1wryA17 PRO 66 HB2 -0.00 -0.08 -0.06 -0.04 2.28 2.10 1wryA17 PRO 66 HB3 0.01 0.00 0.05 -0.04 2.02 2.05 1wryA17 PRO 66 HG2 0.01 0.08 -0.51 -0.04 2.03 1.57 1wryA17 PRO 66 HG3 0.04 -0.04 -0.09 -0.04 2.03 1.90 1wryA17 PRO 66 HD2 -0.00 -0.00 -0.16 -0.04 3.68 3.48 1wryA17 PRO 66 HD3 0.02 0.15 0.06 -0.04 3.65 3.84 1wryA17 ALA 67 H -0.02 0.08 0.09 -0.55 8.40 8.01 1wryA17 ALA 67 HA -0.03 0.09 0.34 -0.75 4.34 3.99 1wryA17 ALA 67 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.44 1wryA17 THR 68 H -0.04 0.15 -0.19 -0.55 8.28 7.65 1wryA17 THR 68 HA -0.11 0.05 0.36 -0.75 4.39 3.94 1wryA17 THR 68 HB -0.07 -0.03 -0.06 -0.04 4.32 4.11 1wryA17 THR 68 HG23 -0.07 0.01 0.12 -0.04 1.22 1.23 1wryA17 GLY 69 H -0.27 0.04 0.13 -0.55 8.43 7.78 1wryA17 GLY 69 HA2 -0.10 -0.02 0.28 -0.51 4.01 3.66 1wryA17 GLY 69 HA3 -0.01 0.18 0.90 -0.51 4.01 4.57 1wryA17 TYR 70 H -0.35 -0.11 0.06 -0.55 8.29 7.34 1wryA17 TYR 70 HA -0.00 0.08 0.33 -0.75 4.56 4.22 1wryA17 TYR 70 HB2 0.02 0.21 -0.12 -0.04 3.06 3.13 1wryA17 TYR 70 HB3 0.02 0.10 0.05 -0.04 2.98 3.11 1wryA17 TYR 70 HD2 0.00 0.09 -0.16 -0.04 7.15 7.04 1wryA17 TYR 70 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 1wryA17 PRO 71 HA 0.08 0.03 0.57 -0.51 4.44 4.61 1wryA17 PRO 71 HB2 0.13 0.04 -0.06 -0.04 2.28 2.35 1wryA17 PRO 71 HB3 0.07 0.11 0.03 -0.04 2.02 2.18 1wryA17 PRO 71 HG2 0.12 0.01 0.03 -0.04 2.03 2.15 1wryA17 PRO 71 HG3 0.05 0.10 0.02 -0.04 2.03 2.17 1wryA17 PRO 71 HD2 0.19 0.07 0.19 -0.04 3.68 4.09 1wryA17 PRO 71 HD3 0.14 0.11 0.19 -0.04 3.65 4.05 1wryA17 LEU 72 H 0.07 0.08 0.19 -0.55 8.37 8.16 1wryA17 LEU 72 HA 0.08 0.13 0.63 -0.75 4.35 4.43 1wryA17 LEU 72 HB2 0.03 -0.04 0.12 -0.04 1.64 1.71 1wryA17 LEU 72 HB3 0.05 0.06 0.09 -0.04 1.64 1.79 1wryA17 LEU 72 HG 0.04 -0.01 0.14 -0.04 1.64 1.77 1wryA17 LEU 72 HD13 0.03 0.07 -0.17 -0.04 0.93 0.82 1wryA17 LEU 72 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 1wryA17 PRO 73 HA 0.11 0.17 0.21 -0.51 4.44 4.43 1wryA17 PRO 73 HB2 0.06 -0.09 0.08 -0.04 2.28 2.28 1wryA17 PRO 73 HB3 0.10 0.28 0.20 -0.04 2.02 2.57 1wryA17 PRO 73 HG2 0.04 -0.08 0.04 -0.04 2.03 1.99 1wryA17 PRO 73 HG3 0.06 0.01 0.02 -0.04 2.03 2.07 1wryA17 PRO 73 HD2 0.04 0.03 0.20 -0.04 3.68 3.91 1wryA17 PRO 73 HD3 0.07 0.24 0.21 -0.04 3.65 4.13 1wryA17 PRO 74 HA 0.08 0.09 0.37 -0.51 4.44 4.48 1wryA17 PRO 74 HB2 0.02 0.07 -0.08 -0.04 2.28 2.24 1wryA17 PRO 74 HB3 0.02 -0.01 0.05 -0.04 2.02 2.05 1wryA17 PRO 74 HG2 0.11 -0.02 -0.02 -0.04 2.03 2.07 1wryA17 PRO 74 HG3 0.05 0.05 -0.43 -0.04 2.03 1.66 1wryA17 PRO 74 HD2 0.09 0.00 0.25 -0.04 3.68 3.97 1wryA17 PRO 74 HD3 -0.03 0.07 0.25 -0.04 3.65 3.90 1wryA17 GLN 75 H 0.16 0.18 0.01 -0.55 8.47 8.27 1wryA17 GLN 75 HA 0.14 0.15 0.97 -0.75 4.36 4.86 1wryA17 GLN 75 HB2 0.36 0.04 0.17 -0.04 2.15 2.68 1wryA17 GLN 75 HB3 0.49 0.09 -0.02 -0.04 2.02 2.54 1wryA17 GLN 75 HG2 0.18 -0.13 -0.69 -0.04 2.40 1.73 1wryA17 GLN 75 HG3 0.23 0.07 -0.24 -0.04 2.39 2.41 1wryA17 GLN 75 HE21 0.14 0.62 -0.18 -0.04 6.97 7.52 1wryA17 GLN 75 HE22 0.18 -0.12 -0.00 -0.04 7.69 7.70 1wryA17 ILE 76 H -0.04 0.34 0.24 -0.55 8.25 8.25 1wryA17 ILE 76 HA 0.11 0.09 0.73 -0.75 4.18 4.36 1wryA17 ILE 76 HB -0.10 0.16 0.14 -0.04 1.89 2.05 1wryA17 ILE 76 HG12 -0.07 0.06 -0.12 -0.04 1.49 1.33 1wryA17 ILE 76 HG13 -0.04 -0.13 -0.20 -0.04 1.21 0.80 1wryA17 ILE 76 HG23 -0.15 0.01 -0.13 -0.04 0.93 0.63 1wryA17 ILE 76 HD13 0.06 -0.01 -0.23 -0.04 0.88 0.65 1wryA17 PHE 77 H 0.20 0.55 0.31 -0.55 8.34 8.85 1wryA17 PHE 77 HA -0.05 0.03 0.84 -0.75 4.62 4.68 1wryA17 PHE 77 HB2 0.30 0.06 -0.09 -0.04 3.15 3.39 1wryA17 PHE 77 HB3 0.25 -0.02 -0.33 -0.04 3.06 2.91 1wryA17 PHE 77 HD2 0.13 0.14 -0.57 -0.04 7.28 6.94 1wryA17 PHE 77 HE2 -0.09 -0.04 -0.14 -0.04 7.38 7.07 1wryA17 PHE 77 HZ -0.07 0.04 -0.02 -0.04 7.32 7.23 1wryA17 ASN 78 H 0.04 0.35 -0.06 -0.55 8.53 8.30 1wryA17 ASN 78 HA 0.07 0.15 0.71 -0.75 4.76 4.94 1wryA17 ASN 78 HB2 -0.05 0.04 -0.06 -0.04 2.88 2.77 1wryA17 ASN 78 HB3 0.04 -0.10 0.11 -0.04 2.79 2.79 1wryA17 ASN 78 HD21 -0.02 0.08 -0.19 -0.04 7.03 6.86 1wryA17 ASN 78 HD22 0.02 0.02 -0.06 -0.04 7.74 7.68 1wryA17 GLU 79 H 0.14 0.36 0.28 -0.55 8.60 8.83 1wryA17 GLU 79 HA 0.11 -0.03 0.38 -0.75 4.29 4.00 1wryA17 GLU 79 HB2 0.10 0.14 -0.22 -0.04 2.09 2.07 1wryA17 GLU 79 HB3 0.10 -0.02 0.07 -0.04 1.99 2.10 1wryA17 GLU 79 HG2 0.06 -0.01 0.13 -0.04 2.34 2.47 1wryA17 GLU 79 HG3 0.06 -0.03 0.08 -0.04 2.34 2.40 1wryA17 SER 80 H 0.23 0.74 0.22 -0.55 8.46 9.10 1wryA17 SER 80 HA 0.56 0.11 0.60 -0.75 4.49 5.00 1wryA17 SER 80 HB2 0.23 -0.06 -0.13 -0.04 3.95 3.95 1wryA17 SER 80 HB3 0.40 0.01 -0.09 -0.04 3.93 4.20 1wryA17 GLN 81 H 0.22 0.15 0.22 -0.55 8.47 8.52 1wryA17 GLN 81 HA 0.19 0.11 0.45 -0.75 4.36 4.36 1wryA17 GLN 81 HB2 0.10 0.04 0.18 -0.04 2.15 2.43 1wryA17 GLN 81 HB3 0.07 0.11 0.11 -0.04 2.02 2.28 1wryA17 GLN 81 HG2 0.07 0.02 0.07 -0.04 2.40 2.52 1wryA17 GLN 81 HG3 0.08 0.03 0.09 -0.04 2.39 2.54 1wryA17 GLN 81 HE21 0.09 0.06 -0.04 -0.04 6.97 7.04 1wryA17 GLN 81 HE22 0.16 -0.02 -0.08 -0.04 7.69 7.71 1wryA17 TYR 82 H 0.11 0.16 0.18 -0.55 8.29 8.18 1wryA17 TYR 82 HA -0.77 0.19 0.92 -0.75 4.56 4.15 1wryA17 TYR 82 HB2 -0.45 0.06 -0.05 -0.04 3.06 2.59 1wryA17 TYR 82 HB3 -0.19 0.01 0.07 -0.04 2.98 2.84 1wryA17 TYR 82 HD2 -0.51 0.05 -0.28 -0.04 7.15 6.37 1wryA17 TYR 82 HE2 -0.06 0.04 -0.20 -0.04 6.85 6.59 1wryA17 ARG 83 H -1.16 0.23 0.17 -0.55 8.46 7.14 1wryA17 ARG 83 HA -0.25 0.25 1.03 -0.75 4.34 4.61 1wryA17 ARG 83 HB2 -0.82 -0.12 0.02 -0.04 1.90 0.94 1wryA17 ARG 83 HB3 -1.12 0.32 0.06 -0.04 1.80 1.02 1wryA17 ARG 83 HG2 -0.32 -0.21 -0.31 -0.04 1.67 0.79 1wryA17 ARG 83 HG3 -0.38 0.04 -0.11 -0.04 1.67 1.18 1wryA17 ARG 83 HD2 -0.16 0.23 -0.30 -0.04 3.22 2.95 1wryA17 ARG 83 HD3 -0.12 -0.05 -0.22 -0.04 3.22 2.79 1wryA17 GLY 84 H -0.86 0.27 0.25 -0.55 8.43 7.54 1wryA17 GLY 84 HA2 0.08 0.09 0.38 -0.51 4.01 4.05 1wryA17 GLY 84 HA3 0.42 0.07 0.42 -0.51 4.01 4.41 1wryA17 ASP 85 H 0.17 0.09 0.21 -0.55 8.40 8.33 1wryA17 ASP 85 HA 0.10 0.24 0.95 -0.75 4.63 5.17 1wryA17 ASP 85 HB2 0.17 0.10 0.24 -0.04 2.71 3.18 1wryA17 ASP 85 HB3 0.20 0.17 0.13 -0.04 2.70 3.16 1wryA17 TYR 86 H 0.23 0.43 0.13 -0.55 8.29 8.53 1wryA17 TYR 86 HA 0.15 0.06 0.29 -0.75 4.56 4.31 1wryA17 TYR 86 HB2 0.03 0.04 0.12 -0.04 3.06 3.20 1wryA17 TYR 86 HB3 0.04 0.06 0.12 -0.04 2.98 3.16 1wryA17 TYR 86 HD2 0.03 0.00 -0.12 -0.04 7.15 7.02 1wryA17 TYR 86 HE2 -0.10 0.03 -0.04 -0.04 6.85 6.70 1wryA17 ASP 87 H 0.23 0.08 -0.52 -0.55 8.40 7.65 1wryA17 ASP 87 HA -0.02 0.09 0.40 -0.75 4.63 4.35 1wryA17 ASP 87 HB2 0.09 -0.05 0.10 -0.04 2.71 2.81 1wryA17 ASP 87 HB3 0.04 0.07 -0.03 -0.04 2.70 2.73 1wryA17 ALA 88 H -0.00 0.09 0.02 -0.55 8.40 7.96 1wryA17 ALA 88 HA -0.26 0.05 0.43 -0.75 4.34 3.81 1wryA17 ALA 88 HB3 -0.23 -0.02 0.09 -0.04 1.41 1.21 1wryA17 PHE 89 H -0.05 0.55 -0.44 -0.55 8.34 7.85 1wryA17 PHE 89 HA -0.48 0.07 0.25 -0.75 4.62 3.71 1wryA17 PHE 89 HB2 -0.00 -0.02 -0.21 -0.04 3.15 2.87 1wryA17 PHE 89 HB3 -0.20 0.07 0.06 -0.04 3.06 2.95 1wryA17 PHE 89 HD2 -0.17 0.01 -0.10 -0.04 7.28 6.99 1wryA17 PHE 89 HE2 -0.46 0.02 -0.16 -0.04 7.38 6.74 1wryA17 PHE 89 HZ -0.68 0.02 0.00 -0.04 7.32 6.62 1wryA17 PHE 90 H -0.23 0.67 -0.07 -0.55 8.34 8.16 1wryA17 PHE 90 HA -0.76 0.05 0.41 -0.75 4.62 3.56 1wryA17 PHE 90 HB2 -0.74 0.08 0.16 -0.04 3.15 2.61 1wryA17 PHE 90 HB3 -0.41 0.06 0.19 -0.04 3.06 2.87 1wryA17 PHE 90 HD2 -0.28 0.01 -0.02 -0.04 7.28 6.94 1wryA17 PHE 90 HE2 -0.10 0.01 -0.02 -0.04 7.38 7.23 1wryA17 PHE 90 HZ -0.07 0.01 -0.02 -0.04 7.32 7.21 1wryA17 GLU 91 H -0.20 0.64 -0.05 -0.55 8.60 8.44 1wryA17 GLU 91 HA -0.28 0.02 0.39 -0.75 4.29 3.67 1wryA17 GLU 91 HB2 -0.11 -0.01 0.09 -0.04 2.09 2.03 1wryA17 GLU 91 HB3 -0.21 0.08 0.16 -0.04 1.99 1.97 1wryA17 GLU 91 HG2 -0.19 0.05 -0.41 -0.04 2.34 1.75 1wryA17 GLU 91 HG3 -0.14 -0.04 -0.08 -0.04 2.34 2.03 1wryA17 ALA 92 H -0.46 0.67 -0.21 -0.55 8.40 7.86 1wryA17 ALA 92 HA -0.21 0.04 0.21 -0.75 4.34 3.63 1wryA17 ALA 92 HB3 -0.39 0.07 -0.06 -0.04 1.41 1.00 1wryA17 ARG 93 H -0.52 0.28 -0.99 -0.55 8.46 6.67 1wryA17 ARG 93 HA -0.34 -0.11 0.62 -0.75 4.34 3.76 1wryA17 ARG 93 HB2 -0.93 0.20 0.15 -0.04 1.90 1.28 1wryA17 ARG 93 HB3 -0.72 0.14 0.17 -0.04 1.80 1.35 1wryA17 ARG 93 HG2 -0.30 -0.03 0.01 -0.04 1.67 1.31 1wryA17 ARG 93 HG3 -0.51 -0.07 0.04 -0.04 1.67 1.09 1wryA17 ARG 93 HD2 -0.28 -0.02 -0.02 -0.04 3.22 2.85 1wryA17 ARG 93 HD3 -0.72 0.00 -0.02 -0.04 3.22 2.43 1wryA17 GLU 94 H -0.51 0.57 0.15 -0.55 8.60 8.26 1wryA17 GLU 94 HA -0.33 0.04 0.46 -0.75 4.29 3.70 1wryA17 GLU 94 HB2 -0.29 0.06 0.14 -0.04 2.09 1.95 1wryA17 GLU 94 HB3 -0.27 -0.04 0.07 -0.04 1.99 1.71 1wryA17 GLU 94 HG2 -1.00 -0.04 0.04 -0.04 2.34 1.29 1wryA17 GLU 94 HG3 -0.81 0.08 -0.09 -0.04 2.34 1.48 1wryA17 ASN 95 H -0.22 0.53 -0.19 -0.55 8.53 8.12 1wryA17 ASN 95 HA -0.10 0.12 0.49 -0.75 4.76 4.51 1wryA17 ASN 95 HB2 -0.11 -0.00 -0.09 -0.04 2.88 2.64 1wryA17 ASN 95 HB3 -0.07 0.01 0.02 -0.04 2.79 2.71 1wryA17 ASN 95 HD21 -0.13 0.03 -0.18 -0.04 7.03 6.71 1wryA17 ASN 95 HD22 -0.10 -0.06 -0.07 -0.04 7.74 7.48 1wryA17 ASN 96 H -0.16 0.28 -1.11 -0.55 8.53 7.00 1wryA17 ASN 96 HA -0.09 0.04 0.34 -0.75 4.76 4.29 1wryA17 ASN 96 HB2 -0.03 0.17 -0.04 -0.04 2.88 2.94 1wryA17 ASN 96 HB3 -0.01 -0.22 0.06 -0.04 2.79 2.58 1wryA17 ASN 96 HD21 -0.05 -0.08 0.07 -0.04 7.03 6.93 1wryA17 ASN 96 HD22 -0.07 -0.00 0.04 -0.04 7.74 7.67 1wryA17 ALA 97 H -0.09 0.94 0.11 -0.55 8.40 8.81 1wryA17 ALA 97 HA 0.05 0.13 0.63 -0.75 4.34 4.40 1wryA17 ALA 97 HB3 0.00 0.04 -0.07 -0.04 1.41 1.34 1wryA17 VAL 98 H -0.07 0.15 0.04 -0.55 8.24 7.82 1wryA17 VAL 98 HA 0.07 0.07 0.22 -0.75 4.13 3.75 1wryA17 VAL 98 HB -0.10 -0.02 0.05 -0.04 2.12 2.00 1wryA17 VAL 98 HG13 0.12 -0.00 -0.26 -0.04 0.97 0.78 1wryA17 VAL 98 HG23 -0.44 -0.01 -0.30 -0.04 0.95 0.16 1wryA17 TYR 99 H -0.03 0.12 -0.22 -0.55 8.29 7.61 1wryA17 TYR 99 HA 0.12 0.06 0.16 -0.75 4.56 4.15 1wryA17 TYR 99 HB2 0.07 -0.05 -0.20 -0.04 3.06 2.83 1wryA17 TYR 99 HB3 0.06 0.11 -0.61 -0.04 2.98 2.49 1wryA17 TYR 99 HD2 0.07 -0.07 -0.08 -0.04 7.15 7.03 1wryA17 TYR 99 HE2 0.04 -0.01 -0.00 -0.04 6.85 6.83 1wryA17 ALA 100 H 0.18 0.10 -0.64 -0.55 8.40 7.50 1wryA17 ALA 100 HA 0.10 0.15 0.42 -0.75 4.34 4.26 1wryA17 ALA 100 HB3 0.09 0.04 0.05 -0.04 1.41 1.55 1wryA17 PHE 101 H 0.23 0.47 -0.09 -0.55 8.34 8.40 1wryA17 PHE 101 HA 0.01 0.07 0.46 -0.75 4.62 4.41 1wryA17 PHE 101 HB2 -0.02 -0.06 0.02 -0.04 3.15 3.06 1wryA17 PHE 101 HB3 -0.01 0.07 0.14 -0.04 3.06 3.22 1wryA17 PHE 101 HD2 0.01 0.03 -0.12 -0.04 7.28 7.15 1wryA17 PHE 101 HE2 -0.00 0.10 -0.38 -0.04 7.38 7.06 1wryA17 PHE 101 HZ -0.12 -0.18 -0.34 -0.04 7.32 6.64 1wryA17 LEU 102 H 0.09 0.27 -0.66 -0.55 8.37 7.53 1wryA17 LEU 102 HA -0.27 0.13 0.75 -0.75 4.35 4.20 1wryA17 LEU 102 HB2 0.15 -0.01 -0.07 -0.04 1.64 1.67 1wryA17 LEU 102 HB3 0.05 -0.03 0.01 -0.04 1.64 1.62 1wryA17 LEU 102 HG 0.21 0.09 -0.39 -0.04 1.64 1.50 1wryA17 LEU 102 HD13 0.27 -0.03 -0.23 -0.04 0.93 0.90 1wryA17 LEU 102 HD23 -0.09 0.00 -0.19 -0.04 0.89 0.58 1wryA17 GLY 103 H 0.02 0.26 -0.35 -0.55 8.43 7.82 1wryA17 GLY 103 HA2 0.03 0.05 0.32 -0.51 4.01 3.90 1wryA17 GLY 103 HA3 0.01 -0.03 0.37 -0.51 4.01 3.86 1wryA17 LEU 104 H 0.12 0.42 -0.27 -0.55 8.37 8.10 1wryA17 LEU 104 HA 0.05 0.18 0.64 -0.75 4.35 4.46 1wryA17 LEU 104 HB2 0.33 -0.11 -0.01 -0.04 1.64 1.80 1wryA17 LEU 104 HB3 0.09 -0.06 0.14 -0.04 1.64 1.77 1wryA17 LEU 104 HG 0.15 -0.05 -0.21 -0.04 1.64 1.48 1wryA17 LEU 104 HD13 0.25 -0.03 -0.04 -0.04 0.93 1.06 1wryA17 LEU 104 HD23 0.08 0.09 -0.10 -0.04 0.89 0.92 1wryA17 THR 105 H -0.10 0.15 0.12 -0.55 8.28 7.91 1wryA17 THR 105 HA -0.06 0.19 0.83 -0.75 4.39 4.59 1wryA17 THR 105 HB -0.11 -0.03 0.02 -0.04 4.32 4.16 1wryA17 THR 105 HG23 -0.07 0.04 -0.06 -0.04 1.22 1.09 1wryA17 ALA 106 H -0.10 0.18 0.06 -0.55 8.40 7.99 1wryA17 ALA 106 HA -0.63 0.16 0.75 -0.75 4.34 3.86 1wryA17 ALA 106 HB3 0.08 -0.00 -0.08 -0.04 1.41 1.37 1wryA17 PRO 107 HA -0.07 0.19 0.48 -0.51 4.44 4.53 1wryA17 PRO 107 HB2 0.00 0.06 -0.18 -0.04 2.28 2.12 1wryA17 PRO 107 HB3 -0.03 0.08 0.02 -0.04 2.02 2.05 1wryA17 PRO 107 HG2 0.08 -0.05 -0.02 -0.04 2.03 1.99 1wryA17 PRO 107 HG3 0.07 0.11 0.03 -0.04 2.03 2.21 1wryA17 PRO 107 HD2 0.11 -0.06 0.16 -0.04 3.68 3.84 1wryA17 PRO 107 HD3 -0.24 0.21 0.21 -0.04 3.65 3.79 1wryA17 PRO 108 HA -0.00 0.05 0.54 -0.51 4.44 4.52 1wryA17 PRO 108 HB2 -0.01 0.02 0.12 -0.04 2.28 2.37 1wryA17 PRO 108 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1wryA17 PRO 108 HG2 -0.01 0.02 0.13 -0.04 2.03 2.13 1wryA17 PRO 108 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 1wryA17 PRO 108 HD2 -0.02 0.09 0.13 -0.04 3.68 3.84 1wryA17 PRO 108 HD3 -0.04 0.18 0.21 -0.04 3.65 3.96 1wryA17 GLY 109 H 0.01 0.09 0.28 -0.55 8.43 8.26 1wryA17 GLY 109 HA2 0.01 0.01 0.26 -0.51 4.01 3.79 1wryA17 GLY 109 HA3 0.01 0.21 0.88 -0.51 4.01 4.60 1wryA17 SER 110 H 0.02 0.12 0.25 -0.55 8.46 8.30 1wryA17 SER 110 HA 0.03 0.25 0.85 -0.75 4.49 4.86 1wryA17 SER 110 HB2 0.05 0.18 -0.06 -0.04 3.95 4.08 1wryA17 SER 110 HB3 0.08 -0.15 0.02 -0.04 3.93 3.84 1wryA17 LYS 111 H 0.03 0.23 0.16 -0.55 8.42 8.28 1wryA17 LYS 111 HA 0.01 0.04 0.39 -0.75 4.32 4.01 1wryA17 LYS 111 HB2 0.01 0.01 0.20 -0.04 1.87 2.04 1wryA17 LYS 111 HB3 0.00 0.07 0.09 -0.04 1.79 1.91 1wryA17 LYS 111 HG2 -0.02 0.10 -0.01 -0.04 1.46 1.49 1wryA17 LYS 111 HG3 -0.01 -0.06 0.10 -0.04 1.46 1.45 1wryA17 LYS 111 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.69 1wryA17 LYS 111 HD3 -0.02 0.06 0.03 -0.04 1.68 1.70 1wryA17 LYS 111 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1wryA17 LYS 111 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1wryA17 GLU 112 H 0.06 0.00 -0.18 -0.55 8.60 7.94 1wryA17 GLU 112 HA 0.05 0.42 0.43 -0.75 4.29 4.43 1wryA17 GLU 112 HB2 0.17 -0.08 0.02 -0.04 2.09 2.16 1wryA17 GLU 112 HB3 0.16 0.02 -0.06 -0.04 1.99 2.07 1wryA17 GLU 112 HG2 0.06 0.21 -0.13 -0.04 2.34 2.44 1wryA17 GLU 112 HG3 0.16 -0.04 -0.03 -0.04 2.34 2.38 1wryA17 ALA 113 H 0.05 0.04 -0.29 -0.55 8.40 7.65 1wryA17 ALA 113 HA 0.02 0.09 0.48 -0.75 4.34 4.18 1wryA17 ALA 113 HB3 0.01 -0.02 0.14 -0.04 1.41 1.51 1wryA17 GLU 114 H 0.02 0.62 0.05 -0.55 8.60 8.74 1wryA17 GLU 114 HA 0.01 -0.02 0.31 -0.75 4.29 3.83 1wryA17 GLU 114 HB2 0.01 -0.08 0.14 -0.04 2.09 2.12 1wryA17 GLU 114 HB3 0.00 -0.04 -0.08 -0.04 1.99 1.83 1wryA17 GLU 114 HG2 0.01 -0.05 -0.14 -0.04 2.34 2.11 1wryA17 GLU 114 HG3 0.01 -0.08 -0.18 -0.04 2.34 2.05 1wryA17 VAL 115 H 0.01 0.47 0.07 -0.55 8.24 8.24 1wryA17 VAL 115 HA -0.00 -0.13 0.31 -0.75 4.13 3.55 1wryA17 VAL 115 HB 0.01 0.19 -0.30 -0.04 2.12 1.97 1wryA17 VAL 115 HG13 0.00 -0.06 -0.13 -0.04 0.97 0.74 1wryA17 VAL 115 HG23 0.01 0.03 0.04 -0.04 0.95 0.99 1wryA17 SER 116 H -0.01 0.00 -0.02 -0.55 8.46 7.89 1wryA17 SER 116 HA -0.00 0.09 0.30 -0.75 4.49 4.13 1wryA17 SER 116 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.94 1wryA17 SER 116 HB3 -0.01 -0.06 0.11 -0.04 3.93 3.92 1wryA17 GLY 117 H -0.01 0.04 -0.16 -0.55 8.43 7.75 1wryA17 GLY 117 HA2 -0.00 0.25 0.60 -0.51 4.01 4.36 1wryA17 GLY 117 HA3 -0.01 -0.04 0.25 -0.51 4.01 3.70 1wryA17 PRO 118 HA -0.01 0.02 0.55 -0.51 4.44 4.49 1wryA17 PRO 118 HB2 -0.00 -0.01 -0.01 -0.04 2.28 2.22 1wryA17 PRO 118 HB3 -0.00 0.06 0.04 -0.04 2.02 2.07 1wryA17 PRO 118 HG2 0.00 0.00 0.10 -0.04 2.03 2.09 1wryA17 PRO 118 HG3 0.00 0.12 0.04 -0.04 2.03 2.15 1wryA17 PRO 118 HD2 -0.00 0.09 0.14 -0.04 3.68 3.87 1wryA17 PRO 118 HD3 -0.00 0.31 -0.10 -0.04 3.65 3.82 1wryA17 SER 119 H -0.02 0.22 0.16 -0.55 8.46 8.28 1wryA17 SER 119 HA -0.01 0.13 0.68 -0.75 4.49 4.54 1wryA17 SER 119 HB2 -0.01 0.05 -0.36 -0.04 3.95 3.60 1wryA17 SER 119 HB3 -0.01 -0.05 0.02 -0.04 3.93 3.85 1wryA17 SER 120 H -0.01 0.37 0.16 -0.55 8.46 8.44 1wryA17 SER 120 HA -0.01 0.10 0.59 -0.75 4.49 4.41 1wryA17 SER 120 HB2 -0.02 0.06 -0.28 -0.04 3.95 3.67 1wryA17 SER 120 HB3 -0.01 0.03 -0.11 -0.04 3.93 3.80 1wryA17 GLY 121 H -0.01 0.11 0.04 -0.55 8.43 8.02 1wryA17 GLY 121 HA2 -0.01 0.05 0.19 -0.51 4.01 3.73 1wryA17 GLY 121 HA3 -0.00 0.18 0.39 -0.51 4.01 4.07