============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 10 0.840 -21.160 24.416 36.415 -99.200 -91.000 PHE 14 1.000 -8.611 15.316 36.685 -99.200 -91.000 PHE 20 1.000 1.719 2.112 24.154 -99.200 -91.000 TYR 29 0.840 4.043 2.322 33.105 -99.200 -91.000 HIS 38 0.900 5.911 -2.140 35.207 -99.200 -91.000 HIS 44 0.900 4.337 -6.738 35.914 -99.200 -91.000 TYR 45 0.840 7.434 -10.168 28.226 -99.200 -91.000 HIS 50 0.900 2.287 -8.806 20.931 -99.200 -91.000 TRP 60 1.040 -6.115 -38.587 15.458 -99.200 -91.000 TRP6 60 1.020 -6.104 -40.937 15.246 -99.200 -91.000 TYR 85 0.840 -48.652 -44.441 27.767 -99.200 -91.000 HIS 88 0.900 -51.634 -40.871 18.416 -99.200 -91.000 PHE 90 1.000 -48.320 -35.475 18.689 -99.200 -91.000 HIS 99 0.900 -49.881 -37.458 23.354 -99.200 -91.000 HIS 105 0.900 -49.969 -41.219 26.264 -99.200 -91.000 TYR 106 0.840 -45.855 -35.113 31.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmiA17 GLY 1 HA2 0.00 -0.07 0.23 -0.51 4.01 3.66 2dmiA17 GLY 1 HA3 0.00 -0.04 0.18 -0.51 4.01 3.65 2dmiA17 SER 2 H 0.00 0.24 0.16 -0.55 8.46 8.31 2dmiA17 SER 2 HA 0.00 0.07 0.45 -0.75 4.49 4.25 2dmiA17 SER 2 HB2 0.00 -0.08 0.07 -0.04 3.95 3.90 2dmiA17 SER 2 HB3 0.00 0.23 -0.06 -0.04 3.93 4.06 2dmiA17 SER 3 H 0.00 0.24 0.13 -0.55 8.46 8.29 2dmiA17 SER 3 HA 0.00 0.03 0.49 -0.75 4.49 4.26 2dmiA17 SER 3 HB2 0.00 0.14 -0.21 -0.04 3.95 3.85 2dmiA17 SER 3 HB3 0.00 -0.02 -0.03 -0.04 3.93 3.84 2dmiA17 GLY 4 H 0.00 0.16 0.10 -0.55 8.43 8.14 2dmiA17 GLY 4 HA2 0.00 0.18 0.68 -0.51 4.01 4.37 2dmiA17 GLY 4 HA3 0.00 0.01 0.38 -0.51 4.01 3.89 2dmiA17 SER 5 H 0.01 0.28 0.22 -0.55 8.46 8.42 2dmiA17 SER 5 HA 0.00 0.07 0.56 -0.75 4.49 4.37 2dmiA17 SER 5 HB2 0.00 -0.06 0.17 -0.04 3.95 4.02 2dmiA17 SER 5 HB3 0.00 0.08 -0.23 -0.04 3.93 3.75 2dmiA17 SER 6 H 0.01 0.09 0.15 -0.55 8.46 8.16 2dmiA17 SER 6 HA 0.01 0.11 0.53 -0.75 4.49 4.38 2dmiA17 SER 6 HB2 0.01 -0.01 0.13 -0.04 3.95 4.04 2dmiA17 SER 6 HB3 0.01 0.03 0.07 -0.04 3.93 3.99 2dmiA17 GLY 7 H 0.02 0.15 0.17 -0.55 8.43 8.22 2dmiA17 GLY 7 HA2 0.02 0.19 0.69 -0.51 4.01 4.40 2dmiA17 GLY 7 HA3 0.02 0.06 0.30 -0.51 4.01 3.88 2dmiA17 LYS 8 H 0.04 0.23 0.16 -0.55 8.42 8.29 2dmiA17 LYS 8 HA 0.07 0.15 1.02 -0.75 4.32 4.80 2dmiA17 LYS 8 HB2 0.04 0.00 0.06 -0.04 1.87 1.93 2dmiA17 LYS 8 HB3 0.07 0.16 0.20 -0.04 1.79 2.19 2dmiA17 LYS 8 HG2 0.13 -0.06 0.03 -0.04 1.46 1.51 2dmiA17 LYS 8 HG3 0.05 -0.01 0.11 -0.04 1.46 1.57 2dmiA17 LYS 8 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 2dmiA17 LYS 8 HD3 0.00 0.00 0.00 -0.04 1.68 1.64 2dmiA17 LYS 8 HE2 0.05 0.03 -0.03 -0.04 2.99 3.00 2dmiA17 LYS 8 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2dmiA17 LEU 9 H 0.15 0.19 0.14 -0.55 8.37 8.31 2dmiA17 LEU 9 HA 0.04 0.13 0.45 -0.75 4.35 4.22 2dmiA17 LEU 9 HB2 -0.03 0.01 0.14 -0.04 1.64 1.73 2dmiA17 LEU 9 HB3 0.03 0.02 0.09 -0.04 1.64 1.74 2dmiA17 LEU 9 HG 0.32 -0.03 0.06 -0.04 1.64 1.95 2dmiA17 LEU 9 HD13 0.10 0.01 0.00 -0.04 0.93 1.00 2dmiA17 LEU 9 HD23 0.08 0.01 0.06 -0.04 0.89 1.01 2dmiA17 TYR 10 H 0.26 -0.04 -0.74 -0.55 8.29 7.22 2dmiA17 TYR 10 HA 0.01 0.15 0.86 -0.75 4.56 4.83 2dmiA17 TYR 10 HB2 0.01 -0.03 0.01 -0.04 3.06 3.02 2dmiA17 TYR 10 HB3 0.01 0.05 -0.04 -0.04 2.98 2.96 2dmiA17 TYR 10 HD2 0.01 -0.10 -0.11 -0.04 7.15 6.90 2dmiA17 TYR 10 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.78 2dmiA17 GLY 11 H 0.08 0.06 0.02 -0.55 8.43 8.04 2dmiA17 GLY 11 HA2 0.07 0.26 0.89 -0.51 4.01 4.71 2dmiA17 GLY 11 HA3 0.06 -0.03 0.36 -0.51 4.01 3.89 2dmiA17 SER 12 H 0.09 0.20 0.09 -0.55 8.46 8.29 2dmiA17 SER 12 HA 0.07 0.05 0.66 -0.75 4.49 4.52 2dmiA17 SER 12 HB2 0.02 0.06 0.06 -0.04 3.95 4.04 2dmiA17 SER 12 HB3 0.04 0.08 -0.19 -0.04 3.93 3.82 2dmiA17 ILE 13 H 0.08 0.10 0.10 -0.55 8.25 7.98 2dmiA17 ILE 13 HA 0.17 0.07 0.49 -0.75 4.18 4.16 2dmiA17 ILE 13 HB 0.10 0.03 0.16 -0.04 1.89 2.13 2dmiA17 ILE 13 HG12 0.06 -0.05 0.05 -0.04 1.49 1.51 2dmiA17 ILE 13 HG13 0.06 0.03 -0.29 -0.04 1.21 0.96 2dmiA17 ILE 13 HG23 0.07 0.00 0.03 -0.04 0.93 0.99 2dmiA17 ILE 13 HD13 0.04 0.01 -0.03 -0.04 0.88 0.86 2dmiA17 PHE 14 H 0.27 0.10 0.19 -0.55 8.34 8.35 2dmiA17 PHE 14 HA 0.01 0.22 0.87 -0.75 4.62 4.96 2dmiA17 PHE 14 HB2 0.00 -0.02 0.10 -0.04 3.15 3.19 2dmiA17 PHE 14 HB3 0.00 0.00 -0.03 -0.04 3.06 3.00 2dmiA17 PHE 14 HD2 0.00 -0.03 -0.18 -0.04 7.28 7.03 2dmiA17 PHE 14 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 2dmiA17 PHE 14 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 2dmiA17 THR 15 H -0.01 0.22 0.08 -0.55 8.28 8.02 2dmiA17 THR 15 HA 0.06 0.09 0.70 -0.75 4.39 4.49 2dmiA17 THR 15 HB -0.01 -0.00 0.07 -0.04 4.32 4.34 2dmiA17 THR 15 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 2dmiA17 GLY 16 H 0.05 0.21 0.03 -0.55 8.43 8.18 2dmiA17 GLY 16 HA2 0.02 -0.00 0.45 -0.51 4.01 3.97 2dmiA17 GLY 16 HA3 0.04 0.10 0.38 -0.51 4.01 4.02 2dmiA17 ALA 17 H 0.02 0.12 0.15 -0.55 8.40 8.14 2dmiA17 ALA 17 HA 0.02 0.24 0.85 -0.75 4.34 4.69 2dmiA17 ALA 17 HB3 0.00 0.02 0.02 -0.04 1.41 1.40 2dmiA17 SER 18 H 0.00 0.19 0.02 -0.55 8.46 8.13 2dmiA17 SER 18 HA 0.04 0.16 0.87 -0.75 4.49 4.80 2dmiA17 SER 18 HB2 0.03 0.12 -0.00 -0.04 3.95 4.06 2dmiA17 SER 18 HB3 0.01 0.01 -0.09 -0.04 3.93 3.82 2dmiA17 LYS 19 H 0.03 0.17 -0.03 -0.55 8.42 8.05 2dmiA17 LYS 19 HA -0.16 0.00 0.35 -0.75 4.32 3.76 2dmiA17 LYS 19 HB2 0.14 0.13 0.31 -0.04 1.87 2.41 2dmiA17 LYS 19 HB3 -0.55 -0.05 0.04 -0.04 1.79 1.19 2dmiA17 LYS 19 HG2 0.03 0.01 0.10 -0.04 1.46 1.56 2dmiA17 LYS 19 HG3 -0.11 -0.01 0.08 -0.04 1.46 1.37 2dmiA17 LYS 19 HD2 -0.01 -0.10 -0.04 -0.04 1.69 1.50 2dmiA17 LYS 19 HD3 0.05 0.04 0.10 -0.04 1.68 1.83 2dmiA17 LYS 19 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 2dmiA17 LYS 19 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2dmiA17 PHE 20 H 0.27 0.33 -0.01 -0.55 8.34 8.38 2dmiA17 PHE 20 HA 0.06 0.18 0.94 -0.75 4.62 5.04 2dmiA17 PHE 20 HB2 0.12 0.01 -0.15 -0.04 3.15 3.09 2dmiA17 PHE 20 HB3 0.10 -0.07 -0.01 -0.04 3.06 3.03 2dmiA17 PHE 20 HD2 0.07 0.08 -0.19 -0.04 7.28 7.20 2dmiA17 PHE 20 HE2 0.04 0.06 0.03 -0.04 7.38 7.48 2dmiA17 PHE 20 HZ 0.03 0.02 0.02 -0.04 7.32 7.36 2dmiA17 ARG 21 H 0.20 0.15 0.13 -0.55 8.46 8.38 2dmiA17 ARG 21 HA 0.11 0.00 0.82 -0.75 4.34 4.52 2dmiA17 ARG 21 HB2 0.05 -0.04 0.04 -0.04 1.90 1.91 2dmiA17 ARG 21 HB3 0.04 0.12 -0.08 -0.04 1.80 1.83 2dmiA17 ARG 21 HG2 0.02 -0.02 -0.06 -0.04 1.67 1.57 2dmiA17 ARG 21 HG3 0.05 0.09 -0.83 -0.04 1.67 0.94 2dmiA17 ARG 21 HD2 0.01 0.01 -0.08 -0.04 3.22 3.11 2dmiA17 ARG 21 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.10 2dmiA17 CYS 22 H 0.12 0.32 0.16 -0.55 8.50 8.55 2dmiA17 CYS 22 HA 0.17 0.05 0.47 -0.75 4.58 4.51 2dmiA17 CYS 22 HB2 0.33 -0.07 -0.01 -0.04 2.97 3.17 2dmiA17 CYS 22 HB3 0.21 0.05 0.15 -0.04 2.97 3.34 2dmiA17 LYS 23 H 0.08 0.38 0.25 -0.55 8.42 8.57 2dmiA17 LYS 23 HA 0.02 0.04 0.26 -0.75 4.32 3.89 2dmiA17 LYS 23 HB2 0.02 -0.02 0.16 -0.04 1.87 1.98 2dmiA17 LYS 23 HB3 0.04 -0.01 0.22 -0.04 1.79 2.00 2dmiA17 LYS 23 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.28 2dmiA17 LYS 23 HG3 0.00 0.05 -0.19 -0.04 1.46 1.28 2dmiA17 LYS 23 HD2 0.00 -0.02 0.03 -0.04 1.69 1.65 2dmiA17 LYS 23 HD3 0.00 0.03 0.08 -0.04 1.68 1.76 2dmiA17 LYS 23 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 2dmiA17 LYS 23 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 2dmiA17 ASP 24 H 0.02 0.03 -0.25 -0.55 8.40 7.66 2dmiA17 ASP 24 HA -0.07 0.01 0.36 -0.75 4.63 4.17 2dmiA17 ASP 24 HB2 -0.04 -0.02 0.16 -0.04 2.71 2.77 2dmiA17 ASP 24 HB3 -0.26 -0.15 0.14 -0.04 2.70 2.40 2dmiA17 CYS 25 H -0.12 -0.04 -0.04 -0.55 8.50 7.76 2dmiA17 CYS 25 HA -0.06 0.15 0.71 -0.75 4.58 4.62 2dmiA17 CYS 25 HB2 0.10 -0.08 0.13 -0.04 2.97 3.08 2dmiA17 CYS 25 HB3 0.01 -0.00 0.06 -0.04 2.97 3.00 2dmiA17 SER 26 H 0.01 0.09 0.09 -0.55 8.46 8.11 2dmiA17 SER 26 HA -0.01 0.25 0.65 -0.75 4.49 4.63 2dmiA17 SER 26 HB2 -0.01 -0.01 0.19 -0.04 3.95 4.08 2dmiA17 SER 26 HB3 -0.01 0.04 0.09 -0.04 3.93 4.01 2dmiA17 ALA 27 H 0.01 0.31 -0.68 -0.55 8.40 7.49 2dmiA17 ALA 27 HA -0.12 0.21 0.89 -0.75 4.34 4.57 2dmiA17 ALA 27 HB3 -0.18 0.00 -0.04 -0.04 1.41 1.15 2dmiA17 ALA 28 H -0.32 0.25 0.17 -0.55 8.40 7.95 2dmiA17 ALA 28 HA -0.06 -0.10 0.79 -0.75 4.34 4.22 2dmiA17 ALA 28 HB3 -0.04 0.10 0.00 -0.04 1.41 1.43 2dmiA17 TYR 29 H 0.14 0.54 0.10 -0.55 8.29 8.52 2dmiA17 TYR 29 HA 0.03 0.17 0.73 -0.75 4.56 4.74 2dmiA17 TYR 29 HB2 0.04 -0.05 -0.15 -0.04 3.06 2.85 2dmiA17 TYR 29 HB3 0.01 -0.08 -0.01 -0.04 2.98 2.85 2dmiA17 TYR 29 HD2 0.00 -0.09 -0.15 -0.04 7.15 6.87 2dmiA17 TYR 29 HE2 -0.18 -0.00 -0.09 -0.04 6.85 6.53 2dmiA17 ASP 30 H 0.19 0.16 0.16 -0.55 8.40 8.36 2dmiA17 ASP 30 HA 0.19 0.08 0.72 -0.75 4.63 4.86 2dmiA17 ASP 30 HB2 0.09 0.06 0.14 -0.04 2.71 2.97 2dmiA17 ASP 30 HB3 0.10 -0.02 0.10 -0.04 2.70 2.84 2dmiA17 THR 31 H 0.12 0.07 0.09 -0.55 8.28 8.00 2dmiA17 THR 31 HA 0.12 0.26 0.90 -0.75 4.39 4.92 2dmiA17 THR 31 HB -0.04 -0.08 0.03 -0.04 4.32 4.19 2dmiA17 THR 31 HG23 0.05 0.05 -0.07 -0.04 1.22 1.21 2dmiA17 LEU 32 H -0.37 0.27 0.15 -0.55 8.37 7.87 2dmiA17 LEU 32 HA -0.96 0.11 0.44 -0.75 4.35 3.19 2dmiA17 LEU 32 HB2 -1.22 0.10 0.11 -0.04 1.64 0.59 2dmiA17 LEU 32 HB3 -0.31 0.00 0.17 -0.04 1.64 1.46 2dmiA17 LEU 32 HG -0.20 -0.02 -0.23 -0.04 1.64 1.15 2dmiA17 LEU 32 HD13 -0.22 -0.00 0.03 -0.04 0.93 0.70 2dmiA17 LEU 32 HD23 -0.01 0.04 0.00 -0.04 0.89 0.88 2dmiA17 VAL 33 H -0.18 0.16 -0.00 -0.55 8.24 7.67 2dmiA17 VAL 33 HA -0.12 0.09 0.33 -0.75 4.13 3.67 2dmiA17 VAL 33 HB -0.07 0.04 0.10 -0.04 2.12 2.15 2dmiA17 VAL 33 HG13 -0.06 -0.03 -0.07 -0.04 0.97 0.76 2dmiA17 VAL 33 HG23 -0.06 0.03 -0.00 -0.04 0.95 0.87 2dmiA17 GLU 34 H -0.19 -0.00 -1.08 -0.55 8.60 6.78 2dmiA17 GLU 34 HA -0.17 0.19 0.60 -0.75 4.29 4.15 2dmiA17 GLU 34 HB2 -0.09 0.02 0.04 -0.04 2.09 2.02 2dmiA17 GLU 34 HB3 -0.17 0.04 -0.03 -0.04 1.99 1.78 2dmiA17 GLU 34 HG2 -0.06 -0.03 -0.13 -0.04 2.34 2.08 2dmiA17 GLU 34 HG3 -0.00 -0.04 0.00 -0.04 2.34 2.26 2dmiA17 LEU 35 H -0.30 0.27 -0.06 -0.55 8.37 7.73 2dmiA17 LEU 35 HA -0.89 0.13 0.47 -0.75 4.35 3.31 2dmiA17 LEU 35 HB2 0.06 -0.01 -0.06 -0.04 1.64 1.59 2dmiA17 LEU 35 HB3 -0.21 0.03 0.18 -0.04 1.64 1.60 2dmiA17 LEU 35 HG 0.02 0.01 -0.43 -0.04 1.64 1.20 2dmiA17 LEU 35 HD13 0.35 0.00 -0.16 -0.04 0.93 1.08 2dmiA17 LEU 35 HD23 0.15 -0.00 -0.17 -0.04 0.89 0.83 2dmiA17 THR 36 H -0.19 0.57 0.06 -0.55 8.28 8.18 2dmiA17 THR 36 HA -0.11 0.03 0.29 -0.75 4.39 3.85 2dmiA17 THR 36 HB -0.09 0.07 -0.05 -0.04 4.32 4.20 2dmiA17 THR 36 HG23 -0.08 0.01 -0.01 -0.04 1.22 1.10 2dmiA17 VAL 37 H -0.13 0.23 -0.26 -0.55 8.24 7.53 2dmiA17 VAL 37 HA -0.10 0.03 0.27 -0.75 4.13 3.58 2dmiA17 VAL 37 HB -0.09 0.04 0.08 -0.04 2.12 2.11 2dmiA17 VAL 37 HG13 -0.14 -0.04 -0.16 -0.04 0.97 0.58 2dmiA17 VAL 37 HG23 -0.06 -0.00 -0.02 -0.04 0.95 0.83 2dmiA17 HIS 38 H -0.11 0.24 -0.79 -0.55 8.41 7.21 2dmiA17 HIS 38 HA -0.12 0.07 0.57 -0.75 4.63 4.39 2dmiA17 HIS 38 HB2 -0.11 -0.01 0.06 -0.04 3.26 3.17 2dmiA17 HIS 38 HB3 -0.31 0.18 0.19 -0.04 3.20 3.21 2dmiA17 HIS 38 HD2 0.20 -0.04 -0.13 -0.04 6.97 6.95 2dmiA17 HIS 38 HE1 0.06 0.01 -0.05 -0.04 7.75 7.73 2dmiA17 MET 39 H -0.13 0.63 0.12 -0.55 8.47 8.54 2dmiA17 MET 39 HA -0.43 -0.11 0.28 -0.75 4.52 3.50 2dmiA17 MET 39 HB2 -0.20 -0.02 0.01 -0.04 2.15 1.91 2dmiA17 MET 39 HB3 -0.26 0.25 -0.51 -0.04 2.03 1.47 2dmiA17 MET 39 HG2 0.12 -0.04 -0.22 -0.04 2.63 2.44 2dmiA17 MET 39 HG3 0.03 0.10 -0.37 -0.04 2.56 2.28 2dmiA17 MET 39 HE3 -0.00 -0.00 -0.09 -0.04 2.10 1.96 2dmiA17 ASN 40 H -0.23 0.69 -0.18 -0.55 8.53 8.27 2dmiA17 ASN 40 HA -0.27 0.14 0.44 -0.75 4.76 4.32 2dmiA17 ASN 40 HB2 -0.14 0.01 -0.08 -0.04 2.88 2.63 2dmiA17 ASN 40 HB3 -0.12 0.01 -0.05 -0.04 2.79 2.60 2dmiA17 ASN 40 HD21 -0.14 0.07 -0.23 -0.04 7.03 6.69 2dmiA17 ASN 40 HD22 -0.12 -0.06 -0.08 -0.04 7.74 7.44 2dmiA17 GLU 41 H -0.20 0.19 -0.46 -0.55 8.60 7.58 2dmiA17 GLU 41 HA -0.10 0.03 0.46 -0.75 4.29 3.93 2dmiA17 GLU 41 HB2 -0.12 0.04 0.38 -0.04 2.09 2.35 2dmiA17 GLU 41 HB3 -0.08 -0.07 0.02 -0.04 1.99 1.81 2dmiA17 GLU 41 HG2 -0.06 -0.07 0.06 -0.04 2.34 2.23 2dmiA17 GLU 41 HG3 -0.08 0.05 0.12 -0.04 2.34 2.39 2dmiA17 THR 42 H -0.38 0.59 -0.02 -0.55 8.28 7.92 2dmiA17 THR 42 HA -0.17 0.14 0.73 -0.75 4.39 4.33 2dmiA17 THR 42 HB -0.43 -0.03 0.07 -0.04 4.32 3.89 2dmiA17 THR 42 HG23 -0.18 -0.03 -0.01 -0.04 1.22 0.95 2dmiA17 GLY 43 H -0.33 0.37 -0.10 -0.55 8.43 7.82 2dmiA17 GLY 43 HA2 -0.12 -0.00 0.35 -0.51 4.01 3.73 2dmiA17 GLY 43 HA3 -0.03 0.12 0.89 -0.51 4.01 4.48 2dmiA17 HIS 44 H -0.35 -0.05 -0.03 -0.55 8.41 7.43 2dmiA17 HIS 44 HA 0.03 0.05 0.34 -0.75 4.63 4.30 2dmiA17 HIS 44 HB2 -0.15 -0.06 0.03 -0.04 3.26 3.04 2dmiA17 HIS 44 HB3 0.04 -0.08 0.18 -0.04 3.20 3.29 2dmiA17 HIS 44 HD2 -0.01 0.06 -0.14 -0.04 6.97 6.83 2dmiA17 HIS 44 HE1 0.16 -0.01 -0.02 -0.04 7.75 7.84 2dmiA17 TYR 45 H 0.21 0.17 0.23 -0.55 8.29 8.35 2dmiA17 TYR 45 HA 0.06 0.08 0.59 -0.75 4.56 4.54 2dmiA17 TYR 45 HB2 0.05 0.01 -0.04 -0.04 3.06 3.04 2dmiA17 TYR 45 HB3 0.07 -0.07 0.09 -0.04 2.98 3.02 2dmiA17 TYR 45 HD2 0.05 -0.09 -0.05 -0.04 7.15 7.02 2dmiA17 TYR 45 HE2 0.02 -0.03 0.01 -0.04 6.85 6.81 2dmiA17 ARG 46 H 0.32 0.11 0.12 -0.55 8.46 8.45 2dmiA17 ARG 46 HA 0.17 -0.00 0.33 -0.75 4.34 4.09 2dmiA17 ARG 46 HB2 0.25 0.06 0.12 -0.04 1.90 2.29 2dmiA17 ARG 46 HB3 0.11 -0.10 0.17 -0.04 1.80 1.95 2dmiA17 ARG 46 HG2 0.28 0.04 0.09 -0.04 1.67 2.03 2dmiA17 ARG 46 HG3 0.19 -0.04 0.09 -0.04 1.67 1.87 2dmiA17 ARG 46 HD2 0.14 -0.03 0.02 -0.04 3.22 3.31 2dmiA17 ARG 46 HD3 0.26 -0.03 0.10 -0.04 3.22 3.51 2dmiA17 ASP 47 H 0.09 -0.06 0.28 -0.55 8.40 8.17 2dmiA17 ASP 47 HA 0.03 0.25 0.99 -0.75 4.63 5.14 2dmiA17 ASP 47 HB2 0.03 0.02 0.22 -0.04 2.71 2.95 2dmiA17 ASP 47 HB3 0.08 0.15 0.28 -0.04 2.70 3.16 2dmiA17 ASP 48 H 0.01 -0.15 0.20 -0.55 8.40 7.91 2dmiA17 ASP 48 HA -0.04 0.12 0.55 -0.75 4.63 4.50 2dmiA17 ASP 48 HB2 -0.01 0.10 -0.03 -0.04 2.71 2.73 2dmiA17 ASP 48 HB3 0.01 0.03 0.13 -0.04 2.70 2.84 2dmiA17 ASN 49 H -0.07 0.18 0.18 -0.55 8.53 8.27 2dmiA17 ASN 49 HA -0.17 0.03 0.52 -0.75 4.76 4.39 2dmiA17 ASN 49 HB2 -0.04 0.06 0.16 -0.04 2.88 3.01 2dmiA17 ASN 49 HB3 -0.03 0.02 0.24 -0.04 2.79 2.98 2dmiA17 ASN 49 HD21 -0.00 0.06 -0.02 -0.04 7.03 7.04 2dmiA17 ASN 49 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.70 2dmiA17 HIS 50 H -0.49 0.28 0.25 -0.55 8.41 7.91 2dmiA17 HIS 50 HA 0.02 0.23 0.77 -0.75 4.63 4.89 2dmiA17 HIS 50 HB2 0.02 -0.01 0.10 -0.04 3.26 3.34 2dmiA17 HIS 50 HB3 0.03 -0.01 -0.04 -0.04 3.20 3.13 2dmiA17 HIS 50 HD2 0.06 -0.05 -0.00 -0.04 6.97 6.93 2dmiA17 HIS 50 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 2dmiA17 GLU 51 H 0.08 0.01 -0.06 -0.55 8.60 8.08 2dmiA17 GLU 51 HA 0.11 0.03 0.48 -0.75 4.29 4.14 2dmiA17 GLU 51 HB2 0.03 -0.03 0.03 -0.04 2.09 2.08 2dmiA17 GLU 51 HB3 0.07 0.02 0.10 -0.04 1.99 2.14 2dmiA17 GLU 51 HG2 0.01 -0.09 0.07 -0.04 2.34 2.28 2dmiA17 GLU 51 HG3 0.02 0.09 0.08 -0.04 2.34 2.48 2dmiA17 THR 52 H 0.04 0.14 0.23 -0.55 8.28 8.13 2dmiA17 THR 52 HA 0.03 0.18 0.55 -0.75 4.39 4.40 2dmiA17 THR 52 HB 0.01 -0.04 0.10 -0.04 4.32 4.34 2dmiA17 THR 52 HG23 0.01 0.00 0.11 -0.04 1.22 1.30 2dmiA17 ASP 53 H 0.02 -0.08 -0.75 -0.55 8.40 7.04 2dmiA17 ASP 53 HA 0.01 0.09 0.45 -0.75 4.63 4.42 2dmiA17 ASP 53 HB2 0.01 -0.07 0.03 -0.04 2.71 2.64 2dmiA17 ASP 53 HB3 0.01 0.02 -0.08 -0.04 2.70 2.61 2dmiA17 ASN 54 H 0.01 0.17 0.19 -0.55 8.53 8.34 2dmiA17 ASN 54 HA 0.01 0.18 0.74 -0.75 4.76 4.93 2dmiA17 ASN 54 HB2 0.01 0.07 -0.19 -0.04 2.88 2.73 2dmiA17 ASN 54 HB3 0.01 -0.02 -0.05 -0.04 2.79 2.69 2dmiA17 ASN 54 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 2dmiA17 ASN 54 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2dmiA17 ASN 55 H 0.01 0.24 0.14 -0.55 8.53 8.38 2dmiA17 ASN 55 HA 0.01 0.17 0.70 -0.75 4.76 4.89 2dmiA17 ASN 55 HB2 0.01 0.02 -0.05 -0.04 2.88 2.82 2dmiA17 ASN 55 HB3 0.01 -0.12 0.15 -0.04 2.79 2.79 2dmiA17 ASN 55 HD21 0.00 -0.06 -0.41 -0.04 7.03 6.53 2dmiA17 ASN 55 HD22 0.00 0.00 -0.17 -0.04 7.74 7.53 2dmiA17 ASN 56 H 0.01 0.13 0.15 -0.55 8.53 8.27 2dmiA17 ASN 56 HA 0.02 0.00 0.39 -0.75 4.76 4.42 2dmiA17 ASN 56 HB2 0.02 -0.01 0.01 -0.04 2.88 2.86 2dmiA17 ASN 56 HB3 0.02 0.25 -0.03 -0.04 2.79 2.98 2dmiA17 ASN 56 HD21 0.02 0.02 0.05 -0.04 7.03 7.08 2dmiA17 ASN 56 HD22 0.02 -0.00 0.06 -0.04 7.74 7.77 2dmiA17 PRO 57 HA 0.03 0.16 0.28 -0.51 4.44 4.40 2dmiA17 PRO 57 HB2 0.02 0.06 0.02 -0.04 2.28 2.34 2dmiA17 PRO 57 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 2dmiA17 PRO 57 HG2 0.02 -0.01 -0.02 -0.04 2.03 1.97 2dmiA17 PRO 57 HG3 0.01 0.08 0.03 -0.04 2.03 2.10 2dmiA17 PRO 57 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 2dmiA17 PRO 57 HD3 0.01 0.05 0.01 -0.04 3.65 3.69 2dmiA17 LYS 58 H 0.05 -0.04 -1.02 -0.55 8.42 6.86 2dmiA17 LYS 58 HA 0.09 -0.01 0.19 -0.75 4.32 3.84 2dmiA17 LYS 58 HB2 0.10 0.17 -0.10 -0.04 1.87 1.99 2dmiA17 LYS 58 HB3 0.13 -0.05 0.17 -0.04 1.79 2.00 2dmiA17 LYS 58 HG2 0.05 0.17 -0.06 -0.04 1.46 1.57 2dmiA17 LYS 58 HG3 0.05 0.00 -0.05 -0.04 1.46 1.42 2dmiA17 LYS 58 HD2 0.06 -0.04 0.01 -0.04 1.69 1.68 2dmiA17 LYS 58 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 2dmiA17 LYS 58 HE2 0.02 0.01 0.00 -0.04 2.99 2.99 2dmiA17 LYS 58 HE3 0.04 -0.01 0.02 -0.04 2.99 2.99 2dmiA17 ARG 59 H 0.06 -0.01 -0.29 -0.55 8.46 7.68 2dmiA17 ARG 59 HA -0.00 0.17 0.63 -0.75 4.34 4.39 2dmiA17 ARG 59 HB2 0.00 -0.05 -0.02 -0.04 1.90 1.79 2dmiA17 ARG 59 HB3 0.00 -0.04 0.16 -0.04 1.80 1.89 2dmiA17 ARG 59 HG2 -0.05 -0.05 -0.00 -0.04 1.67 1.53 2dmiA17 ARG 59 HG3 -0.11 0.13 -0.07 -0.04 1.67 1.59 2dmiA17 ARG 59 HD2 -0.09 -0.01 -0.00 -0.04 3.22 3.07 2dmiA17 ARG 59 HD3 -0.06 0.08 -0.01 -0.04 3.22 3.18 2dmiA17 TRP 60 H 0.14 0.29 0.11 -0.55 7.97 7.97 2dmiA17 TRP 60 HA 0.00 0.13 0.61 -0.75 4.62 4.61 2dmiA17 TRP 60 HB2 0.00 -0.02 0.10 -0.04 3.23 3.27 2dmiA17 TRP 60 HB3 0.00 -0.01 -0.02 -0.04 3.23 3.15 2dmiA17 TRP 60 HD1 0.00 0.22 0.11 -0.04 7.22 7.51 2dmiA17 TRP 60 HE1 0.00 0.00 0.01 -0.04 10.20 10.17 2dmiA17 TRP 60 HE3 0.00 0.11 -0.28 -0.04 7.59 7.39 2dmiA17 TRP 60 HZ2 0.00 -0.00 -0.04 -0.04 7.44 7.36 2dmiA17 TRP 60 HZ3 0.00 -0.02 -0.21 -0.04 7.13 6.86 2dmiA17 TRP 60 HH2 0.00 -0.01 -0.05 -0.04 7.19 7.08 2dmiA17 SER 61 H 0.44 0.25 0.15 -0.55 8.46 8.75 2dmiA17 SER 61 HA -0.40 0.04 0.55 -0.75 4.49 3.92 2dmiA17 SER 61 HB2 -0.06 -0.02 0.06 -0.04 3.95 3.89 2dmiA17 SER 61 HB3 -0.12 0.11 -0.14 -0.04 3.93 3.74 2dmiA17 LYS 62 H -0.03 0.06 0.12 -0.55 8.42 8.01 2dmiA17 LYS 62 HA 0.28 0.00 0.34 -0.75 4.32 4.19 2dmiA17 LYS 62 HB2 0.08 0.06 0.10 -0.04 1.87 2.07 2dmiA17 LYS 62 HB3 0.06 -0.07 0.15 -0.04 1.79 1.89 2dmiA17 LYS 62 HG2 0.01 -0.12 0.01 -0.04 1.46 1.32 2dmiA17 LYS 62 HG3 0.04 0.26 -0.20 -0.04 1.46 1.52 2dmiA17 LYS 62 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 2dmiA17 LYS 62 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 2dmiA17 LYS 62 HE2 0.03 0.11 -0.07 -0.04 2.99 3.02 2dmiA17 LYS 62 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.88 2dmiA17 PRO 63 HA 0.08 0.07 0.46 -0.51 4.44 4.54 2dmiA17 PRO 63 HB2 0.04 0.10 0.13 -0.04 2.28 2.51 2dmiA17 PRO 63 HB3 0.05 -0.01 0.15 -0.04 2.02 2.17 2dmiA17 PRO 63 HG2 0.05 0.10 -0.01 -0.04 2.03 2.13 2dmiA17 PRO 63 HG3 0.05 -0.00 0.07 -0.04 2.03 2.11 2dmiA17 PRO 63 HD2 0.10 0.04 0.19 -0.04 3.68 3.98 2dmiA17 PRO 63 HD3 0.14 0.09 0.17 -0.04 3.65 4.02 2dmiA17 ARG 64 H 0.03 0.04 0.15 -0.55 8.46 8.13 2dmiA17 ARG 64 HA 0.03 0.07 0.47 -0.75 4.34 4.15 2dmiA17 ARG 64 HB2 0.02 -0.03 0.13 -0.04 1.90 1.98 2dmiA17 ARG 64 HB3 0.02 0.08 0.04 -0.04 1.80 1.90 2dmiA17 ARG 64 HG2 0.01 0.09 0.02 -0.04 1.67 1.75 2dmiA17 ARG 64 HG3 0.02 -0.06 0.14 -0.04 1.67 1.72 2dmiA17 ARG 64 HD2 0.01 0.00 0.02 -0.04 3.22 3.22 2dmiA17 ARG 64 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 2dmiA17 LYS 65 H 0.02 0.02 0.12 -0.55 8.42 8.03 2dmiA17 LYS 65 HA 0.02 0.05 0.31 -0.75 4.32 3.94 2dmiA17 LYS 65 HB2 0.01 0.00 0.11 -0.04 1.87 1.95 2dmiA17 LYS 65 HB3 0.01 -0.06 0.15 -0.04 1.79 1.86 2dmiA17 LYS 65 HG2 0.01 -0.01 0.08 -0.04 1.46 1.50 2dmiA17 LYS 65 HG3 0.01 0.01 0.08 -0.04 1.46 1.52 2dmiA17 LYS 65 HD2 0.01 0.01 0.04 -0.04 1.69 1.70 2dmiA17 LYS 65 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 2dmiA17 LYS 65 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 2dmiA17 LYS 65 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 2dmiA17 ARG 66 H 0.01 0.03 0.13 -0.55 8.46 8.07 2dmiA17 ARG 66 HA 0.01 0.04 0.34 -0.75 4.34 3.98 2dmiA17 ARG 66 HB2 0.01 -0.01 0.03 -0.04 1.90 1.89 2dmiA17 ARG 66 HB3 0.01 0.01 0.13 -0.04 1.80 1.91 2dmiA17 ARG 66 HG2 0.01 -0.03 0.06 -0.04 1.67 1.66 2dmiA17 ARG 66 HG3 0.01 0.02 -0.12 -0.04 1.67 1.54 2dmiA17 ARG 66 HD2 0.01 -0.00 -0.07 -0.04 3.22 3.12 2dmiA17 ARG 66 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2dmiA17 SER 67 H 0.01 0.15 0.10 -0.55 8.46 8.17 2dmiA17 SER 67 HA 0.01 0.02 0.52 -0.75 4.49 4.28 2dmiA17 SER 67 HB2 0.01 -0.08 -0.01 -0.04 3.95 3.83 2dmiA17 SER 67 HB3 0.01 0.18 -0.04 -0.04 3.93 4.03 2dmiA17 LEU 68 H 0.00 0.19 0.01 -0.55 8.37 8.03 2dmiA17 LEU 68 HA 0.00 0.21 0.87 -0.75 4.35 4.68 2dmiA17 LEU 68 HB2 0.00 0.01 0.20 -0.04 1.64 1.81 2dmiA17 LEU 68 HB3 0.00 0.03 0.15 -0.04 1.64 1.78 2dmiA17 LEU 68 HG 0.00 -0.01 -0.04 -0.04 1.64 1.56 2dmiA17 LEU 68 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 2dmiA17 LEU 68 HD23 0.00 -0.04 -0.31 -0.04 0.89 0.51 2dmiA17 LEU 69 H 0.00 0.32 -0.32 -0.55 8.37 7.83 2dmiA17 LEU 69 HA 0.00 0.18 0.89 -0.75 4.35 4.67 2dmiA17 LEU 69 HB2 0.00 -0.05 -0.12 -0.04 1.64 1.43 2dmiA17 LEU 69 HB3 0.00 0.03 0.16 -0.04 1.64 1.79 2dmiA17 LEU 69 HG 0.00 -0.02 -0.06 -0.04 1.64 1.52 2dmiA17 LEU 69 HD13 0.00 0.01 -0.02 -0.04 0.93 0.87 2dmiA17 LEU 69 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84 2dmiA17 GLU 70 H 0.00 0.23 -0.10 -0.55 8.60 8.19 2dmiA17 GLU 70 HA 0.00 0.19 0.88 -0.75 4.29 4.60 2dmiA17 GLU 70 HB2 0.00 -0.01 0.11 -0.04 2.09 2.14 2dmiA17 GLU 70 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 2dmiA17 GLU 70 HG2 0.00 0.17 -0.16 -0.04 2.34 2.31 2dmiA17 GLU 70 HG3 0.00 -0.08 -0.26 -0.04 2.34 1.96 2dmiA17 MET 71 H 0.00 0.20 0.05 -0.55 8.47 8.17 2dmiA17 MET 71 HA 0.00 0.19 0.96 -0.75 4.52 4.91 2dmiA17 MET 71 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 2dmiA17 MET 71 HB3 0.00 0.06 0.03 -0.04 2.03 2.08 2dmiA17 MET 71 HG2 0.00 0.03 -0.03 -0.04 2.63 2.59 2dmiA17 MET 71 HG3 0.00 0.07 -0.11 -0.04 2.56 2.48 2dmiA17 MET 71 HE3 0.00 0.02 -0.05 -0.04 2.10 2.03 2dmiA17 GLU 72 H 0.00 0.23 0.21 -0.55 8.60 8.49 2dmiA17 GLU 72 HA 0.00 0.16 0.80 -0.75 4.29 4.50 2dmiA17 GLU 72 HB2 -0.00 0.02 -0.01 -0.04 2.09 2.06 2dmiA17 GLU 72 HB3 -0.00 -0.00 0.08 -0.04 1.99 2.03 2dmiA17 GLU 72 HG2 -0.00 0.11 -0.04 -0.04 2.34 2.36 2dmiA17 GLU 72 HG3 -0.00 -0.00 -0.34 -0.04 2.34 1.95 2dmiA17 GLY 73 H 0.00 0.10 0.06 -0.55 8.43 8.04 2dmiA17 GLY 73 HA2 0.00 0.23 0.69 -0.51 4.01 4.42 2dmiA17 GLY 73 HA3 0.00 -0.03 0.36 -0.51 4.01 3.83 2dmiA17 LYS 74 H 0.01 0.19 0.05 -0.55 8.42 8.11 2dmiA17 LYS 74 HA 0.01 0.24 0.86 -0.75 4.32 4.67 2dmiA17 LYS 74 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 2dmiA17 LYS 74 HB3 0.01 0.01 0.24 -0.04 1.79 2.02 2dmiA17 LYS 74 HG2 0.00 0.08 -0.34 -0.04 1.46 1.15 2dmiA17 LYS 74 HG3 0.00 0.03 -0.04 -0.04 1.46 1.42 2dmiA17 LYS 74 HD2 0.00 -0.05 0.09 -0.04 1.69 1.69 2dmiA17 LYS 74 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 2dmiA17 LYS 74 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 2dmiA17 LYS 74 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 2dmiA17 GLU 75 H 0.01 0.14 -0.15 -0.55 8.60 8.05 2dmiA17 GLU 75 HA 0.01 0.17 0.50 -0.75 4.29 4.22 2dmiA17 GLU 75 HB2 0.01 -0.04 0.10 -0.04 2.09 2.11 2dmiA17 GLU 75 HB3 0.01 0.03 0.18 -0.04 1.99 2.16 2dmiA17 GLU 75 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 2dmiA17 GLU 75 HG3 0.01 0.03 0.04 -0.04 2.34 2.37 2dmiA17 ASP 76 H 0.01 0.54 -0.78 -0.55 8.40 7.63 2dmiA17 ASP 76 HA 0.01 0.13 0.83 -0.75 4.63 4.84 2dmiA17 ASP 76 HB2 0.01 -0.04 0.11 -0.04 2.71 2.75 2dmiA17 ASP 76 HB3 0.01 0.03 -0.01 -0.04 2.70 2.68 2dmiA17 ALA 77 H 0.01 0.31 -0.10 -0.55 8.40 8.07 2dmiA17 ALA 77 HA 0.03 0.27 0.84 -0.75 4.34 4.72 2dmiA17 ALA 77 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 2dmiA17 GLN 78 H 0.01 -0.02 -0.16 -0.55 8.47 7.76 2dmiA17 GLN 78 HA 0.01 0.24 0.84 -0.75 4.36 4.70 2dmiA17 GLN 78 HB2 0.01 -0.04 0.04 -0.04 2.15 2.11 2dmiA17 GLN 78 HB3 0.01 0.06 -0.02 -0.04 2.02 2.02 2dmiA17 GLN 78 HG2 0.01 0.07 -0.09 -0.04 2.40 2.35 2dmiA17 GLN 78 HG3 0.01 -0.16 -0.42 -0.04 2.39 1.78 2dmiA17 GLN 78 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 2dmiA17 GLN 78 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 2dmiA17 LYS 79 H 0.01 -0.04 0.04 -0.55 8.42 7.88 2dmiA17 LYS 79 HA 0.00 0.05 0.33 -0.75 4.32 3.95 2dmiA17 LYS 79 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 2dmiA17 LYS 79 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 2dmiA17 LYS 79 HG2 -0.00 0.04 -0.24 -0.04 1.46 1.22 2dmiA17 LYS 79 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 2dmiA17 LYS 79 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 2dmiA17 LYS 79 HD3 -0.00 0.03 -0.05 -0.04 1.68 1.61 2dmiA17 LYS 79 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2dmiA17 LYS 79 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.93 2dmiA17 VAL 80 H 0.01 0.07 -0.43 -0.55 8.24 7.35 2dmiA17 VAL 80 HA 0.01 0.13 0.39 -0.75 4.13 3.91 2dmiA17 VAL 80 HB -0.00 0.21 -0.03 -0.04 2.12 2.25 2dmiA17 VAL 80 HG13 -0.01 -0.04 -0.22 -0.04 0.97 0.66 2dmiA17 VAL 80 HG23 -0.00 -0.00 -0.15 -0.04 0.95 0.75 2dmiA17 LEU 81 H 0.04 0.25 0.01 -0.55 8.37 8.13 2dmiA17 LEU 81 HA 0.07 0.08 0.33 -0.75 4.35 4.07 2dmiA17 LEU 81 HB2 0.12 0.05 -0.02 -0.04 1.64 1.76 2dmiA17 LEU 81 HB3 0.10 -0.05 -0.05 -0.04 1.64 1.59 2dmiA17 LEU 81 HG 0.04 0.05 -0.00 -0.04 1.64 1.69 2dmiA17 LEU 81 HD13 0.04 -0.02 -0.32 -0.04 0.93 0.58 2dmiA17 LEU 81 HD23 0.03 0.01 -0.08 -0.04 0.89 0.81 2dmiA17 LYS 82 H 0.06 0.52 0.32 -0.55 8.42 8.76 2dmiA17 LYS 82 HA 0.05 0.27 0.78 -0.75 4.32 4.67 2dmiA17 LYS 82 HB2 -0.08 -0.06 -0.60 -0.04 1.87 1.09 2dmiA17 LYS 82 HB3 -0.03 -0.07 -0.36 -0.04 1.79 1.29 2dmiA17 LYS 82 HG2 0.02 0.06 0.01 -0.04 1.46 1.51 2dmiA17 LYS 82 HG3 0.03 0.13 -0.37 -0.04 1.46 1.21 2dmiA17 LYS 82 HD2 -0.03 -0.05 -0.14 -0.04 1.69 1.43 2dmiA17 LYS 82 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.56 2dmiA17 LYS 82 HE2 -0.02 -0.16 -0.35 -0.04 2.99 2.42 2dmiA17 LYS 82 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.88 2dmiA17 CYS 83 H 0.15 0.26 0.07 -0.55 8.50 8.42 2dmiA17 CYS 83 HA 0.16 0.07 0.38 -0.75 4.58 4.44 2dmiA17 CYS 83 HB2 0.16 0.12 0.15 -0.04 2.97 3.36 2dmiA17 CYS 83 HB3 0.08 -0.13 0.17 -0.04 2.97 3.05 2dmiA17 MET 84 H 0.17 0.07 0.18 -0.55 8.47 8.34 2dmiA17 MET 84 HA 0.08 0.24 0.56 -0.75 4.52 4.64 2dmiA17 MET 84 HB2 0.09 -0.01 0.12 -0.04 2.15 2.31 2dmiA17 MET 84 HB3 0.10 0.00 0.00 -0.04 2.03 2.09 2dmiA17 MET 84 HG2 0.03 0.04 0.03 -0.04 2.63 2.70 2dmiA17 MET 84 HG3 0.04 0.05 0.05 -0.04 2.56 2.65 2dmiA17 MET 84 HE3 0.04 0.02 0.03 -0.04 2.10 2.15 2dmiA17 TYR 85 H 0.29 -0.08 -0.02 -0.55 8.29 7.93 2dmiA17 TYR 85 HA -0.01 0.14 0.33 -0.75 4.56 4.26 2dmiA17 TYR 85 HB2 0.06 -0.00 0.05 -0.04 3.06 3.13 2dmiA17 TYR 85 HB3 0.14 -0.19 0.09 -0.04 2.98 2.98 2dmiA17 TYR 85 HD2 -0.26 0.04 -0.24 -0.04 7.15 6.65 2dmiA17 TYR 85 HE2 -0.17 0.02 -0.02 -0.04 6.85 6.64 2dmiA17 CYS 86 H 0.44 -0.14 -0.18 -0.55 8.50 8.08 2dmiA17 CYS 86 HA 0.18 0.24 0.70 -0.75 4.58 4.95 2dmiA17 CYS 86 HB2 0.21 0.07 -0.10 -0.04 2.97 3.11 2dmiA17 CYS 86 HB3 0.39 0.05 -0.02 -0.04 2.97 3.35 2dmiA17 GLY 87 H 0.19 -0.23 -0.08 -0.55 8.43 7.76 2dmiA17 GLY 87 HA2 0.07 0.41 0.19 -0.51 4.01 4.16 2dmiA17 GLY 87 HA3 0.07 0.24 0.85 -0.51 4.01 4.67 2dmiA17 HIS 88 H 0.07 -0.10 0.08 -0.55 8.41 7.92 2dmiA17 HIS 88 HA -0.25 0.20 0.79 -0.75 4.63 4.62 2dmiA17 HIS 88 HB2 -0.30 -0.13 0.16 -0.04 3.26 2.95 2dmiA17 HIS 88 HB3 -0.70 0.10 -0.00 -0.04 3.20 2.55 2dmiA17 HIS 88 HD2 0.01 -0.03 -0.47 -0.04 6.97 6.44 2dmiA17 HIS 88 HE1 0.04 0.01 -0.04 -0.04 7.75 7.73 2dmiA17 SER 89 H -0.28 0.23 0.09 -0.55 8.46 7.95 2dmiA17 SER 89 HA -0.20 0.01 0.24 -0.75 4.49 3.79 2dmiA17 SER 89 HB2 -0.11 0.02 -0.03 -0.04 3.95 3.79 2dmiA17 SER 89 HB3 -0.17 -0.02 0.08 -0.04 3.93 3.78 2dmiA17 PHE 90 H -0.00 0.46 0.15 -0.55 8.34 8.38 2dmiA17 PHE 90 HA -0.01 0.15 0.88 -0.75 4.62 4.89 2dmiA17 PHE 90 HB2 -0.02 0.16 0.04 -0.04 3.15 3.29 2dmiA17 PHE 90 HB3 -0.01 -0.24 0.09 -0.04 3.06 2.85 2dmiA17 PHE 90 HD2 -0.03 -0.02 -0.01 -0.04 7.28 7.19 2dmiA17 PHE 90 HE2 -0.16 -0.16 0.03 -0.04 7.38 7.05 2dmiA17 PHE 90 HZ -0.41 -0.09 0.02 -0.04 7.32 6.80 2dmiA17 GLU 91 H 0.18 0.05 0.17 -0.55 8.60 8.45 2dmiA17 GLU 91 HA 0.05 0.22 0.77 -0.75 4.29 4.57 2dmiA17 GLU 91 HB2 0.06 -0.11 0.18 -0.04 2.09 2.18 2dmiA17 GLU 91 HB3 0.03 0.03 0.04 -0.04 1.99 2.05 2dmiA17 GLU 91 HG2 0.03 0.07 -0.05 -0.04 2.34 2.35 2dmiA17 GLU 91 HG3 0.05 -0.01 -0.01 -0.04 2.34 2.33 2dmiA17 SER 92 H 0.06 -0.00 0.17 -0.55 8.46 8.14 2dmiA17 SER 92 HA 0.02 0.31 0.90 -0.75 4.49 4.97 2dmiA17 SER 92 HB2 -0.01 -0.05 0.17 -0.04 3.95 4.02 2dmiA17 SER 92 HB3 0.01 0.13 0.05 -0.04 3.93 4.08 2dmiA17 LEU 93 H -0.01 0.23 0.17 -0.55 8.37 8.21 2dmiA17 LEU 93 HA -0.02 0.15 0.40 -0.75 4.35 4.13 2dmiA17 LEU 93 HB2 -0.01 0.07 0.17 -0.04 1.64 1.83 2dmiA17 LEU 93 HB3 -0.03 -0.01 0.08 -0.04 1.64 1.64 2dmiA17 LEU 93 HG -0.02 0.07 0.02 -0.04 1.64 1.67 2dmiA17 LEU 93 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.75 2dmiA17 LEU 93 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 2dmiA17 GLN 94 H -0.04 0.12 -0.07 -0.55 8.47 7.92 2dmiA17 GLN 94 HA -0.08 0.07 0.39 -0.75 4.36 3.98 2dmiA17 GLN 94 HB2 -0.04 0.06 0.13 -0.04 2.15 2.25 2dmiA17 GLN 94 HB3 -0.05 -0.06 0.09 -0.04 2.02 1.96 2dmiA17 GLN 94 HG2 -0.04 0.07 0.00 -0.04 2.40 2.39 2dmiA17 GLN 94 HG3 -0.07 0.02 -0.17 -0.04 2.39 2.13 2dmiA17 GLN 94 HE21 -0.07 0.03 -0.01 -0.04 6.97 6.88 2dmiA17 GLN 94 HE22 -0.06 0.05 0.02 -0.04 7.69 7.66 2dmiA17 ASP 95 H -0.10 0.07 -0.21 -0.55 8.40 7.61 2dmiA17 ASP 95 HA -0.22 0.05 0.30 -0.75 4.63 4.01 2dmiA17 ASP 95 HB2 -0.07 0.02 0.12 -0.04 2.71 2.74 2dmiA17 ASP 95 HB3 -0.32 0.10 -0.01 -0.04 2.70 2.43 2dmiA17 LEU 96 H -0.29 0.23 -0.62 -0.55 8.37 7.13 2dmiA17 LEU 96 HA -0.90 0.06 0.50 -0.75 4.35 3.26 2dmiA17 LEU 96 HB2 -0.03 0.06 0.02 -0.04 1.64 1.65 2dmiA17 LEU 96 HB3 -0.10 0.15 0.18 -0.04 1.64 1.83 2dmiA17 LEU 96 HG 0.08 0.00 -0.18 -0.04 1.64 1.50 2dmiA17 LEU 96 HD13 -0.01 -0.00 -0.19 -0.04 0.93 0.69 2dmiA17 LEU 96 HD23 0.15 -0.02 -0.03 -0.04 0.89 0.95 2dmiA17 SER 97 H -0.16 0.61 0.15 -0.55 8.46 8.51 2dmiA17 SER 97 HA -0.15 0.01 0.47 -0.75 4.49 4.06 2dmiA17 SER 97 HB2 -0.10 0.04 0.12 -0.04 3.95 3.97 2dmiA17 SER 97 HB3 -0.11 -0.06 0.19 -0.04 3.93 3.91 2dmiA17 VAL 98 H -0.14 0.50 0.10 -0.55 8.24 8.15 2dmiA17 VAL 98 HA -0.10 0.01 0.33 -0.75 4.13 3.61 2dmiA17 VAL 98 HB -0.09 -0.03 0.06 -0.04 2.12 2.02 2dmiA17 VAL 98 HG13 -0.14 0.03 -0.16 -0.04 0.97 0.66 2dmiA17 VAL 98 HG23 -0.06 0.00 0.01 -0.04 0.95 0.86 2dmiA17 HIS 99 H -0.14 0.20 -1.11 -0.55 8.41 6.81 2dmiA17 HIS 99 HA -0.15 0.06 0.54 -0.75 4.63 4.32 2dmiA17 HIS 99 HB2 -0.23 0.04 0.13 -0.04 3.26 3.16 2dmiA17 HIS 99 HB3 -0.36 0.27 0.26 -0.04 3.20 3.33 2dmiA17 HIS 99 HD2 -0.02 0.01 -0.03 -0.04 6.97 6.88 2dmiA17 HIS 99 HE1 -0.25 0.03 -0.02 -0.04 7.75 7.47 2dmiA17 MET 100 H -0.03 0.62 0.24 -0.55 8.47 8.75 2dmiA17 MET 100 HA -0.06 -0.15 0.47 -0.75 4.52 4.02 2dmiA17 MET 100 HB2 -0.35 0.16 0.21 -0.04 2.15 2.13 2dmiA17 MET 100 HB3 -0.32 -0.13 0.13 -0.04 2.03 1.66 2dmiA17 MET 100 HG2 0.16 -0.13 0.15 -0.04 2.63 2.77 2dmiA17 MET 100 HG3 -0.03 0.29 0.16 -0.04 2.56 2.94 2dmiA17 MET 100 HE3 0.15 -0.01 0.04 -0.04 2.10 2.23 2dmiA17 ILE 101 H -0.15 0.38 -0.50 -0.55 8.25 7.43 2dmiA17 ILE 101 HA 0.12 0.10 0.70 -0.75 4.18 4.34 2dmiA17 ILE 101 HB -0.08 0.06 0.07 -0.04 1.89 1.91 2dmiA17 ILE 101 HG12 -0.04 0.02 -0.04 -0.04 1.49 1.39 2dmiA17 ILE 101 HG13 -0.06 -0.04 -0.10 -0.04 1.21 0.97 2dmiA17 ILE 101 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 2dmiA17 ILE 101 HD13 -0.22 0.03 -0.13 -0.04 0.88 0.52 2dmiA17 LYS 102 H -0.13 0.51 0.10 -0.55 8.42 8.34 2dmiA17 LYS 102 HA -0.08 0.01 0.40 -0.75 4.32 3.89 2dmiA17 LYS 102 HB2 -0.14 0.07 0.32 -0.04 1.87 2.08 2dmiA17 LYS 102 HB3 -0.10 -0.04 0.06 -0.04 1.79 1.67 2dmiA17 LYS 102 HG2 -0.06 -0.04 0.11 -0.04 1.46 1.43 2dmiA17 LYS 102 HG3 -0.07 0.12 0.16 -0.04 1.46 1.63 2dmiA17 LYS 102 HD2 -0.04 -0.04 -0.04 -0.04 1.69 1.53 2dmiA17 LYS 102 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.62 2dmiA17 LYS 102 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 2dmiA17 LYS 102 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 2dmiA17 THR 103 H -0.33 0.30 -0.57 -0.55 8.28 7.13 2dmiA17 THR 103 HA -0.21 0.21 0.89 -0.75 4.39 4.52 2dmiA17 THR 103 HB -0.75 -0.02 0.02 -0.04 4.32 3.53 2dmiA17 THR 103 HG23 -0.45 -0.03 -0.13 -0.04 1.22 0.57 2dmiA17 LYS 104 H -0.15 -0.01 -0.32 -0.55 8.42 7.39 2dmiA17 LYS 104 HA 0.08 0.05 0.53 -0.75 4.32 4.23 2dmiA17 LYS 104 HB2 -0.05 0.21 0.15 -0.04 1.87 2.13 2dmiA17 LYS 104 HB3 -0.05 -0.11 0.21 -0.04 1.79 1.79 2dmiA17 LYS 104 HG2 -0.03 -0.08 -0.02 -0.04 1.46 1.29 2dmiA17 LYS 104 HG3 -0.01 0.16 0.07 -0.04 1.46 1.64 2dmiA17 LYS 104 HD2 -0.08 -0.05 -0.73 -0.04 1.69 0.78 2dmiA17 LYS 104 HD3 -0.05 0.06 -0.34 -0.04 1.68 1.31 2dmiA17 LYS 104 HE2 -0.04 0.02 -0.08 -0.04 2.99 2.85 2dmiA17 LYS 104 HE3 -0.03 -0.08 -0.06 -0.04 2.99 2.78 2dmiA17 HIS 105 H -0.04 0.17 0.02 -0.55 8.41 8.01 2dmiA17 HIS 105 HA -0.43 0.22 0.52 -0.75 4.63 4.19 2dmiA17 HIS 105 HB2 -0.00 -0.09 0.15 -0.04 3.26 3.29 2dmiA17 HIS 105 HB3 0.06 -0.06 0.01 -0.04 3.20 3.16 2dmiA17 HIS 105 HD2 -0.58 0.25 -0.32 -0.04 6.97 6.27 2dmiA17 HIS 105 HE1 0.07 -0.01 -0.04 -0.04 7.75 7.73 2dmiA17 TYR 106 H 0.44 0.09 0.12 -0.55 8.29 8.39 2dmiA17 TYR 106 HA 0.11 0.07 0.36 -0.75 4.56 4.35 2dmiA17 TYR 106 HB2 0.05 0.08 0.05 -0.04 3.06 3.20 2dmiA17 TYR 106 HB3 0.07 -0.08 0.15 -0.04 2.98 3.07 2dmiA17 TYR 106 HD2 0.00 0.04 -0.04 -0.04 7.15 7.11 2dmiA17 TYR 106 HE2 -0.02 0.05 -0.12 -0.04 6.85 6.72 2dmiA17 GLN 107 H -0.61 0.03 -0.48 -0.55 8.47 6.86 2dmiA17 GLN 107 HA -0.71 0.02 0.19 -0.75 4.36 3.11 2dmiA17 GLN 107 HB2 -0.21 0.23 0.02 -0.04 2.15 2.14 2dmiA17 GLN 107 HB3 -0.21 0.04 -0.07 -0.04 2.02 1.74 2dmiA17 GLN 107 HG2 -0.79 -0.11 0.00 -0.04 2.40 1.46 2dmiA17 GLN 107 HG3 -0.17 0.06 0.05 -0.04 2.39 2.29 2dmiA17 GLN 107 HE21 -0.05 0.03 0.00 -0.04 6.97 6.91 2dmiA17 GLN 107 HE22 -0.05 -0.01 -0.02 -0.04 7.69 7.56 2dmiA17 LYS 108 H -0.07 0.27 -0.22 -0.55 8.42 7.85 2dmiA17 LYS 108 HA -0.02 -0.01 0.35 -0.75 4.32 3.89 2dmiA17 LYS 108 HB2 0.13 0.18 0.12 -0.04 1.87 2.26 2dmiA17 LYS 108 HB3 0.07 -0.03 0.03 -0.04 1.79 1.81 2dmiA17 LYS 108 HG2 0.03 0.03 0.13 -0.04 1.46 1.61 2dmiA17 LYS 108 HG3 0.19 -0.02 0.08 -0.04 1.46 1.67 2dmiA17 LYS 108 HD2 0.01 0.01 0.11 -0.04 1.69 1.77 2dmiA17 LYS 108 HD3 0.03 -0.02 0.05 -0.04 1.68 1.71 2dmiA17 LYS 108 HE2 0.07 -0.01 0.04 -0.04 2.99 3.04 2dmiA17 LYS 108 HE3 0.03 0.01 0.05 -0.04 2.99 3.04 2dmiA17 VAL 109 H -0.00 0.35 -0.69 -0.55 8.24 7.35 2dmiA17 VAL 109 HA 0.02 0.04 0.61 -0.75 4.13 4.04 2dmiA17 VAL 109 HB 0.07 0.03 0.25 -0.04 2.12 2.43 2dmiA17 VAL 109 HG13 0.05 -0.03 0.08 -0.04 0.97 1.02 2dmiA17 VAL 109 HG23 0.10 -0.08 0.02 -0.04 0.95 0.95 2dmiA17 SER 110 H -0.03 0.52 -0.34 -0.55 8.46 8.06 2dmiA17 SER 110 HA -0.01 0.06 0.68 -0.75 4.49 4.47 2dmiA17 SER 110 HB2 -0.08 0.04 -0.22 -0.04 3.95 3.65 2dmiA17 SER 110 HB3 -0.07 0.00 -0.06 -0.04 3.93 3.76 2dmiA17 GLY 111 H -0.01 0.11 0.04 -0.55 8.43 8.03 2dmiA17 GLY 111 HA2 -0.01 0.06 0.48 -0.51 4.01 4.02 2dmiA17 GLY 111 HA3 -0.01 0.06 0.40 -0.51 4.01 3.96 2dmiA17 PRO 112 HA -0.00 0.07 0.45 -0.51 4.44 4.45 2dmiA17 PRO 112 HB2 -0.00 0.00 0.04 -0.04 2.28 2.27 2dmiA17 PRO 112 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2dmiA17 PRO 112 HG2 -0.01 0.03 -0.01 -0.04 2.03 2.01 2dmiA17 PRO 112 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 2dmiA17 PRO 112 HD2 -0.01 0.14 0.19 -0.04 3.68 3.96 2dmiA17 PRO 112 HD3 -0.02 0.11 0.11 -0.04 3.65 3.81 2dmiA17 SER 113 H -0.00 0.19 0.16 -0.55 8.46 8.26 2dmiA17 SER 113 HA -0.00 0.01 0.47 -0.75 4.49 4.21 2dmiA17 SER 113 HB2 -0.00 0.19 -0.34 -0.04 3.95 3.76 2dmiA17 SER 113 HB3 0.00 -0.02 -0.05 -0.04 3.93 3.81 2dmiA17 SER 114 H -0.00 0.11 0.13 -0.55 8.46 8.15 2dmiA17 SER 114 HA -0.00 0.17 0.74 -0.75 4.49 4.64 2dmiA17 SER 114 HB2 -0.00 0.00 0.07 -0.04 3.95 3.98 2dmiA17 SER 114 HB3 -0.00 -0.00 0.13 -0.04 3.93 4.02 2dmiA17 GLY 115 H 0.00 0.25 0.07 -0.55 8.43 8.20 2dmiA17 GLY 115 HA2 0.00 0.12 0.25 -0.51 4.01 3.88 2dmiA17 GLY 115 HA3 0.00 0.13 0.18 -0.51 4.01 3.81