============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 8 0.840 -13.186 -7.926 2.196 -99.200 -91.000 TYR 15 0.840 1.395 -15.973 9.871 -99.200 -91.000 TRP 27 1.040 4.392 -20.457 -4.233 -99.200 -91.000 TRP6 27 1.020 4.103 -18.115 -4.202 -99.200 -91.000 HIS 43 0.900 11.510 -14.502 11.700 -99.200 -91.000 PHE 70 1.000 -0.693 -10.258 -3.219 -99.200 -91.000 HIS 75 0.900 11.695 3.502 -5.991 -99.200 -91.000 TYR 79 0.840 9.294 -7.473 -2.339 -99.200 -91.000 HIS 80 0.900 7.840 -13.185 -7.722 -99.200 -91.000 PHE 81 1.000 4.214 -10.708 -0.931 -99.200 -91.000 TYR 89 0.840 -6.975 -12.467 -4.945 -99.200 -91.000 TRP 92 1.040 -3.763 -10.832 2.306 -99.200 -91.000 TRP6 92 1.020 -2.626 -9.490 3.877 -99.200 -91.000 PHE 108 1.000 0.538 18.950 1.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da0A17 GLY 1 HA2 0.02 -0.04 0.12 -0.51 4.01 3.60 2da0A17 GLY 1 HA3 0.01 -0.01 0.19 -0.51 4.01 3.69 2da0A17 SER 2 H 0.03 0.07 -0.01 -0.55 8.46 8.00 2da0A17 SER 2 HA 0.02 0.15 0.66 -0.75 4.49 4.56 2da0A17 SER 2 HB2 0.04 0.00 0.02 -0.04 3.95 3.97 2da0A17 SER 2 HB3 0.03 0.06 -0.08 -0.04 3.93 3.91 2da0A17 SER 3 H 0.02 0.06 0.09 -0.55 8.46 8.08 2da0A17 SER 3 HA 0.01 0.00 0.34 -0.75 4.49 4.08 2da0A17 SER 3 HB2 0.01 -0.01 0.15 -0.04 3.95 4.06 2da0A17 SER 3 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 2da0A17 GLY 4 H 0.01 0.08 0.18 -0.55 8.43 8.15 2da0A17 GLY 4 HA2 0.00 -0.03 0.33 -0.51 4.01 3.80 2da0A17 GLY 4 HA3 0.00 0.12 0.86 -0.51 4.01 4.48 2da0A17 SER 5 H -0.00 0.17 0.13 -0.55 8.46 8.22 2da0A17 SER 5 HA 0.01 0.16 0.96 -0.75 4.49 4.86 2da0A17 SER 5 HB2 -0.00 -0.04 -0.06 -0.04 3.95 3.81 2da0A17 SER 5 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.97 2da0A17 SER 6 H 0.02 0.15 0.09 -0.55 8.46 8.17 2da0A17 SER 6 HA 0.04 0.16 0.70 -0.75 4.49 4.64 2da0A17 SER 6 HB2 0.04 0.07 0.05 -0.04 3.95 4.07 2da0A17 SER 6 HB3 0.09 -0.12 0.15 -0.04 3.93 4.01 2da0A17 GLY 7 H 0.13 0.05 0.07 -0.55 8.43 8.14 2da0A17 GLY 7 HA2 0.05 -0.01 0.30 -0.51 4.01 3.84 2da0A17 GLY 7 HA3 0.02 0.25 0.84 -0.51 4.01 4.61 2da0A17 TYR 8 H 0.25 0.09 0.14 -0.55 8.29 8.23 2da0A17 TYR 8 HA -0.06 0.10 0.47 -0.75 4.56 4.32 2da0A17 TYR 8 HB2 -0.08 -0.02 0.19 -0.04 3.06 3.10 2da0A17 TYR 8 HB3 -0.11 0.05 0.00 -0.04 2.98 2.88 2da0A17 TYR 8 HD2 -0.09 -0.08 0.05 -0.04 7.15 6.99 2da0A17 TYR 8 HE2 -0.06 0.01 -0.01 -0.04 6.85 6.74 2da0A17 GLY 9 H 0.07 0.09 -0.06 -0.55 8.43 7.99 2da0A17 GLY 9 HA2 -0.00 0.04 0.26 -0.51 4.01 3.80 2da0A17 GLY 9 HA3 -0.01 0.20 0.55 -0.51 4.01 4.25 2da0A17 SER 10 H -0.01 0.19 0.12 -0.55 8.46 8.22 2da0A17 SER 10 HA -0.00 0.06 0.53 -0.75 4.49 4.33 2da0A17 SER 10 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 2da0A17 SER 10 HB3 -0.00 0.05 0.03 -0.04 3.93 3.96 2da0A17 GLU 11 H -0.02 0.05 -0.10 -0.55 8.60 7.98 2da0A17 GLU 11 HA -0.01 0.28 0.92 -0.75 4.29 4.72 2da0A17 GLU 11 HB2 -0.01 -0.09 0.05 -0.04 2.09 2.00 2da0A17 GLU 11 HB3 -0.02 0.01 0.01 -0.04 1.99 1.95 2da0A17 GLU 11 HG2 -0.00 0.14 0.41 -0.04 2.34 2.85 2da0A17 GLU 11 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.30 2da0A17 LYS 12 H -0.03 0.70 0.35 -0.55 8.42 8.89 2da0A17 LYS 12 HA -0.16 0.12 0.59 -0.75 4.32 4.11 2da0A17 LYS 12 HB2 -0.24 0.09 -0.43 -0.04 1.87 1.25 2da0A17 LYS 12 HB3 -0.44 -0.07 -0.13 -0.04 1.79 1.11 2da0A17 LYS 12 HG2 -0.37 0.03 0.12 -0.04 1.46 1.20 2da0A17 LYS 12 HG3 -0.62 -0.04 -0.10 -0.04 1.46 0.66 2da0A17 LYS 12 HD2 -2.11 -0.07 -0.29 -0.04 1.69 -0.82 2da0A17 LYS 12 HD3 -0.66 0.12 -0.10 -0.04 1.68 1.00 2da0A17 LYS 12 HE2 -2.07 -0.07 -0.04 -0.04 2.99 0.77 2da0A17 LYS 12 HE3 -1.25 -0.04 -0.09 -0.04 2.99 1.57 2da0A17 LYS 13 H -0.22 0.26 0.18 -0.55 8.42 8.09 2da0A17 LYS 13 HA 0.04 0.13 0.85 -0.75 4.32 4.58 2da0A17 LYS 13 HB2 -0.02 -0.02 -0.18 -0.04 1.87 1.62 2da0A17 LYS 13 HB3 -0.01 0.00 0.01 -0.04 1.79 1.75 2da0A17 LYS 13 HG2 0.05 0.05 0.13 -0.04 1.46 1.65 2da0A17 LYS 13 HG3 0.03 0.02 0.19 -0.04 1.46 1.66 2da0A17 LYS 13 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2da0A17 LYS 13 HD3 0.04 0.01 0.01 -0.04 1.68 1.69 2da0A17 LYS 13 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2da0A17 LYS 13 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 2da0A17 GLY 14 H 0.13 0.50 0.22 -0.55 8.43 8.74 2da0A17 GLY 14 HA2 0.21 0.05 0.35 -0.51 4.01 4.11 2da0A17 GLY 14 HA3 0.19 0.03 0.59 -0.51 4.01 4.30 2da0A17 TYR 15 H 0.44 0.21 0.20 -0.55 8.29 8.58 2da0A17 TYR 15 HA 0.16 0.13 0.91 -0.75 4.56 5.01 2da0A17 TYR 15 HB2 0.12 -0.05 -0.02 -0.04 3.06 3.07 2da0A17 TYR 15 HB3 0.11 0.01 -0.11 -0.04 2.98 2.95 2da0A17 TYR 15 HD2 0.08 -0.11 -0.47 -0.04 7.15 6.61 2da0A17 TYR 15 HE2 0.05 0.01 -0.06 -0.04 6.85 6.82 2da0A17 LEU 16 H 0.12 0.63 0.31 -0.55 8.37 8.88 2da0A17 LEU 16 HA 0.16 0.12 0.89 -0.75 4.35 4.76 2da0A17 LEU 16 HB2 -0.24 0.02 -0.03 -0.04 1.64 1.35 2da0A17 LEU 16 HB3 0.01 0.09 -0.08 -0.04 1.64 1.62 2da0A17 LEU 16 HG -0.48 -0.01 -0.33 -0.04 1.64 0.78 2da0A17 LEU 16 HD13 -1.48 0.00 -0.17 -0.04 0.93 -0.76 2da0A17 LEU 16 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.71 2da0A17 LEU 17 H 0.20 0.40 0.24 -0.55 8.37 8.66 2da0A17 LEU 17 HA 0.29 0.21 0.56 -0.75 4.35 4.66 2da0A17 LEU 17 HB2 0.13 0.02 0.09 -0.04 1.64 1.83 2da0A17 LEU 17 HB3 0.48 -0.03 -0.21 -0.04 1.64 1.84 2da0A17 LEU 17 HG 0.14 -0.08 -0.06 -0.04 1.64 1.59 2da0A17 LEU 17 HD13 -0.05 0.02 -0.15 -0.04 0.93 0.71 2da0A17 LEU 17 HD23 0.17 0.00 -0.26 -0.04 0.89 0.76 2da0A17 LYS 18 H 0.30 0.72 0.33 -0.55 8.42 9.21 2da0A17 LYS 18 HA 0.16 0.34 1.10 -0.75 4.32 5.17 2da0A17 LYS 18 HB2 0.16 -0.02 -0.02 -0.04 1.87 1.96 2da0A17 LYS 18 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.80 2da0A17 LYS 18 HG2 -0.24 0.07 -0.06 -0.04 1.46 1.19 2da0A17 LYS 18 HG3 -0.37 0.14 0.13 -0.04 1.46 1.31 2da0A17 LYS 18 HD2 0.18 -0.03 -0.06 -0.04 1.69 1.74 2da0A17 LYS 18 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.59 2da0A17 LYS 18 HE2 -0.29 -0.05 0.00 -0.04 2.99 2.61 2da0A17 LYS 18 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.90 2da0A17 LYS 19 H -0.72 0.29 0.11 -0.55 8.42 7.55 2da0A17 LYS 19 HA -1.34 0.14 0.46 -0.75 4.32 2.82 2da0A17 LYS 19 HB2 -2.24 -0.07 0.01 -0.04 1.87 -0.47 2da0A17 LYS 19 HB3 -0.64 -0.02 0.06 -0.04 1.79 1.15 2da0A17 LYS 19 HG2 -0.77 0.09 -0.13 -0.04 1.46 0.62 2da0A17 LYS 19 HG3 -1.51 -0.02 -0.10 -0.04 1.46 -0.22 2da0A17 LYS 19 HD2 -0.48 -0.01 -0.07 -0.04 1.69 1.09 2da0A17 LYS 19 HD3 -0.33 -0.01 -0.02 -0.04 1.68 1.28 2da0A17 LYS 19 HE2 -0.18 -0.02 -0.04 -0.04 2.99 2.71 2da0A17 LYS 19 HE3 0.09 0.00 -0.05 -0.04 2.99 2.98 2da0A17 SER 20 H -0.42 0.68 0.28 -0.55 8.46 8.44 2da0A17 SER 20 HA -0.19 0.04 0.45 -0.75 4.49 4.03 2da0A17 SER 20 HB2 -0.14 0.06 0.16 -0.04 3.95 3.98 2da0A17 SER 20 HB3 -0.16 -0.01 0.17 -0.04 3.93 3.90 2da0A17 ASP 21 H -0.13 0.15 0.14 -0.55 8.40 8.00 2da0A17 ASP 21 HA -0.12 0.16 0.90 -0.75 4.63 4.82 2da0A17 ASP 21 HB2 -0.09 -0.00 0.03 -0.04 2.71 2.60 2da0A17 ASP 21 HB3 -0.12 0.07 -0.02 -0.04 2.70 2.59 2da0A17 GLY 22 H -0.09 0.27 -0.11 -0.55 8.43 7.95 2da0A17 GLY 22 HA2 -0.06 0.07 0.29 -0.51 4.01 3.80 2da0A17 GLY 22 HA3 -0.06 0.02 0.55 -0.51 4.01 4.01 2da0A17 ILE 23 H -0.04 0.14 0.10 -0.55 8.25 7.90 2da0A17 ILE 23 HA -0.03 0.10 0.44 -0.75 4.18 3.94 2da0A17 ILE 23 HB -0.03 -0.04 0.12 -0.04 1.89 1.90 2da0A17 ILE 23 HG12 -0.02 0.03 0.05 -0.04 1.49 1.51 2da0A17 ILE 23 HG13 -0.03 -0.05 0.09 -0.04 1.21 1.18 2da0A17 ILE 23 HG23 -0.02 0.01 -0.04 -0.04 0.93 0.84 2da0A17 ILE 23 HD13 -0.02 0.01 0.04 -0.04 0.88 0.86 2da0A17 ARG 24 H -0.05 0.09 -0.08 -0.55 8.46 7.87 2da0A17 ARG 24 HA -0.05 0.24 0.81 -0.75 4.34 4.59 2da0A17 ARG 24 HB2 -0.04 -0.04 -0.01 -0.04 1.90 1.77 2da0A17 ARG 24 HB3 -0.04 -0.01 -0.04 -0.04 1.80 1.68 2da0A17 ARG 24 HG2 -0.02 0.10 -0.04 -0.04 1.67 1.66 2da0A17 ARG 24 HG3 -0.03 -0.06 -0.41 -0.04 1.67 1.13 2da0A17 ARG 24 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.08 2da0A17 ARG 24 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2da0A17 LYS 25 H -0.07 0.18 0.01 -0.55 8.42 7.99 2da0A17 LYS 25 HA -0.21 0.43 0.76 -0.75 4.32 4.55 2da0A17 LYS 25 HB2 -0.11 -0.04 0.15 -0.04 1.87 1.83 2da0A17 LYS 25 HB3 -0.25 -0.00 0.16 -0.04 1.79 1.66 2da0A17 LYS 25 HG2 -0.19 0.18 0.01 -0.04 1.46 1.43 2da0A17 LYS 25 HG3 -0.11 -0.07 -0.16 -0.04 1.46 1.07 2da0A17 LYS 25 HD2 -0.08 -0.03 0.00 -0.04 1.69 1.54 2da0A17 LYS 25 HD3 -0.14 -0.01 -0.00 -0.04 1.68 1.48 2da0A17 LYS 25 HE2 -0.08 0.02 -0.04 -0.04 2.99 2.85 2da0A17 LYS 25 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.83 2da0A17 VAL 26 H -0.13 0.22 -0.40 -0.55 8.24 7.39 2da0A17 VAL 26 HA -0.01 0.10 0.51 -0.75 4.13 3.98 2da0A17 VAL 26 HB 0.02 0.06 -0.02 -0.04 2.12 2.14 2da0A17 VAL 26 HG13 -0.00 -0.00 -0.07 -0.04 0.97 0.85 2da0A17 VAL 26 HG23 -0.05 0.01 -0.07 -0.04 0.95 0.80 2da0A17 TRP 27 H 0.22 0.14 0.13 -0.55 7.97 7.91 2da0A17 TRP 27 HA 0.00 0.27 0.74 -0.75 4.62 4.88 2da0A17 TRP 27 HB2 0.01 -0.02 0.11 -0.04 3.23 3.30 2da0A17 TRP 27 HB3 0.03 -0.03 -0.14 -0.04 3.23 3.05 2da0A17 TRP 27 HD1 -0.01 -0.01 -0.02 -0.04 7.22 7.14 2da0A17 TRP 27 HE1 -0.03 0.01 -0.06 -0.04 10.20 10.08 2da0A17 TRP 27 HE3 0.03 -0.11 -0.68 -0.04 7.59 6.79 2da0A17 TRP 27 HZ2 -0.06 0.01 -0.11 -0.04 7.44 7.23 2da0A17 TRP 27 HZ3 -0.01 0.25 -0.30 -0.04 7.13 7.03 2da0A17 TRP 27 HH2 -0.04 -0.03 -0.37 -0.04 7.19 6.70 2da0A17 GLN 28 H 0.13 0.60 0.24 -0.55 8.47 8.90 2da0A17 GLN 28 HA 0.13 0.14 0.98 -0.75 4.36 4.86 2da0A17 GLN 28 HB2 0.05 0.06 0.10 -0.04 2.15 2.31 2da0A17 GLN 28 HB3 0.07 0.07 0.02 -0.04 2.02 2.14 2da0A17 GLN 28 HG2 0.04 -0.11 -0.49 -0.04 2.40 1.80 2da0A17 GLN 28 HG3 0.01 0.03 -0.07 -0.04 2.39 2.31 2da0A17 GLN 28 HE21 0.02 -0.04 -0.09 -0.04 6.97 6.81 2da0A17 GLN 28 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.64 2da0A17 ARG 29 H 0.13 0.14 0.14 -0.55 8.46 8.32 2da0A17 ARG 29 HA 0.21 0.11 0.44 -0.75 4.34 4.35 2da0A17 ARG 29 HB2 0.23 -0.03 -0.09 -0.04 1.90 1.96 2da0A17 ARG 29 HB3 0.14 -0.01 0.03 -0.04 1.80 1.92 2da0A17 ARG 29 HG2 0.12 -0.01 0.13 -0.04 1.67 1.87 2da0A17 ARG 29 HG3 0.20 -0.00 -0.20 -0.04 1.67 1.63 2da0A17 ARG 29 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 2da0A17 ARG 29 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 2da0A17 ARG 30 H 0.19 0.72 0.37 -0.55 8.46 9.19 2da0A17 ARG 30 HA 0.10 0.15 0.92 -0.75 4.34 4.75 2da0A17 ARG 30 HB2 0.09 0.02 0.06 -0.04 1.90 2.03 2da0A17 ARG 30 HB3 -0.01 0.04 -0.05 -0.04 1.80 1.74 2da0A17 ARG 30 HG2 0.08 -0.01 -0.53 -0.04 1.67 1.16 2da0A17 ARG 30 HG3 0.05 -0.02 -0.08 -0.04 1.67 1.58 2da0A17 ARG 30 HD2 -0.07 0.10 -0.04 -0.04 3.22 3.16 2da0A17 ARG 30 HD3 -0.02 -0.02 0.09 -0.04 3.22 3.23 2da0A17 LYS 31 H -0.10 0.17 0.14 -0.55 8.42 8.08 2da0A17 LYS 31 HA -1.53 0.07 0.59 -0.75 4.32 2.70 2da0A17 LYS 31 HB2 -0.22 -0.00 0.17 -0.04 1.87 1.78 2da0A17 LYS 31 HB3 -0.17 -0.07 0.21 -0.04 1.79 1.72 2da0A17 LYS 31 HG2 -0.58 0.13 0.12 -0.04 1.46 1.08 2da0A17 LYS 31 HG3 -0.06 -0.03 0.04 -0.04 1.46 1.37 2da0A17 LYS 31 HD2 -0.07 -0.10 -0.10 -0.04 1.69 1.37 2da0A17 LYS 31 HD3 -0.14 0.14 -0.43 -0.04 1.68 1.21 2da0A17 LYS 31 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 2da0A17 LYS 31 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.92 2da0A17 CYS 32 H -0.32 0.25 0.42 -0.55 8.50 8.31 2da0A17 CYS 32 HA -0.09 0.36 0.99 -0.75 4.58 5.08 2da0A17 CYS 32 HB2 -0.20 -0.04 -0.08 -0.04 2.97 2.60 2da0A17 CYS 32 HB3 -0.22 0.06 -0.04 -0.04 2.97 2.73 2da0A17 SER 33 H 0.00 0.38 0.19 -0.55 8.46 8.49 2da0A17 SER 33 HA 0.15 0.06 0.74 -0.75 4.49 4.69 2da0A17 SER 33 HB2 0.03 0.02 0.02 -0.04 3.95 3.98 2da0A17 SER 33 HB3 0.02 0.08 -0.07 -0.04 3.93 3.92 2da0A17 VAL 34 H 0.13 0.65 0.31 -0.55 8.24 8.78 2da0A17 VAL 34 HA 0.06 0.44 1.15 -0.75 4.13 5.04 2da0A17 VAL 34 HB 0.22 -0.03 0.10 -0.04 2.12 2.37 2da0A17 VAL 34 HG13 0.06 -0.03 -0.17 -0.04 0.97 0.79 2da0A17 VAL 34 HG23 0.19 -0.02 -0.21 -0.04 0.95 0.87 2da0A17 LYS 35 H 0.02 0.67 0.31 -0.55 8.42 8.87 2da0A17 LYS 35 HA 0.01 0.05 0.67 -0.75 4.32 4.30 2da0A17 LYS 35 HB2 0.01 0.08 -0.20 -0.04 1.87 1.72 2da0A17 LYS 35 HB3 0.01 0.04 -0.03 -0.04 1.79 1.77 2da0A17 LYS 35 HG2 0.00 -0.09 0.09 -0.04 1.46 1.42 2da0A17 LYS 35 HG3 0.00 0.01 -0.02 -0.04 1.46 1.42 2da0A17 LYS 35 HD2 0.01 0.01 -0.20 -0.04 1.69 1.46 2da0A17 LYS 35 HD3 0.01 0.02 -0.33 -0.04 1.68 1.34 2da0A17 LYS 35 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.90 2da0A17 LYS 35 HE3 0.01 0.03 -0.07 -0.04 2.99 2.91 2da0A17 ASN 36 H 0.00 0.17 0.09 -0.55 8.53 8.25 2da0A17 ASN 36 HA 0.00 0.07 0.30 -0.75 4.76 4.38 2da0A17 ASN 36 HB2 0.01 0.10 -0.37 -0.04 2.88 2.57 2da0A17 ASN 36 HB3 0.00 0.05 0.22 -0.04 2.79 3.02 2da0A17 ASN 36 HD21 0.01 0.01 -0.01 -0.04 7.03 6.99 2da0A17 ASN 36 HD22 0.01 0.02 -0.00 -0.04 7.74 7.73 2da0A17 GLY 37 H 0.01 0.01 -0.33 -0.55 8.43 7.57 2da0A17 GLY 37 HA2 0.00 0.00 0.09 -0.51 4.01 3.60 2da0A17 GLY 37 HA3 -0.00 0.17 0.35 -0.51 4.01 4.02 2da0A17 ILE 38 H 0.01 0.08 -0.26 -0.55 8.25 7.52 2da0A17 ILE 38 HA -0.01 0.21 0.94 -0.75 4.18 4.57 2da0A17 ILE 38 HB 0.00 0.09 0.07 -0.04 1.89 2.01 2da0A17 ILE 38 HG12 0.00 0.12 -0.68 -0.04 1.49 0.88 2da0A17 ILE 38 HG13 0.00 -0.04 -0.10 -0.04 1.21 1.03 2da0A17 ILE 38 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.78 2da0A17 ILE 38 HD13 -0.00 -0.00 0.10 -0.04 0.88 0.93 2da0A17 LEU 39 H -0.03 0.32 0.12 -0.55 8.37 8.24 2da0A17 LEU 39 HA -0.01 0.44 1.13 -0.75 4.35 5.16 2da0A17 LEU 39 HB2 -0.06 -0.04 -0.09 -0.04 1.64 1.41 2da0A17 LEU 39 HB3 -0.09 -0.07 0.10 -0.04 1.64 1.54 2da0A17 LEU 39 HG -0.14 0.07 -0.28 -0.04 1.64 1.25 2da0A17 LEU 39 HD13 -0.19 0.04 -0.17 -0.04 0.93 0.57 2da0A17 LEU 39 HD23 -0.35 -0.02 -0.14 -0.04 0.89 0.34 2da0A17 THR 40 H -0.00 0.49 0.26 -0.55 8.28 8.48 2da0A17 THR 40 HA -0.00 0.28 0.73 -0.75 4.39 4.64 2da0A17 THR 40 HB 0.00 -0.04 0.05 -0.04 4.32 4.29 2da0A17 THR 40 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 2da0A17 ILE 41 H 0.01 0.42 0.25 -0.55 8.25 8.38 2da0A17 ILE 41 HA -0.02 0.23 1.00 -0.75 4.18 4.63 2da0A17 ILE 41 HB 0.06 -0.14 0.22 -0.04 1.89 1.99 2da0A17 ILE 41 HG12 0.03 -0.01 -0.16 -0.04 1.49 1.31 2da0A17 ILE 41 HG13 -0.00 0.05 -0.55 -0.04 1.21 0.66 2da0A17 ILE 41 HG23 0.06 0.04 -0.10 -0.04 0.93 0.89 2da0A17 ILE 41 HD13 0.18 -0.02 -0.10 -0.04 0.88 0.89 2da0A17 SER 42 H -0.04 0.42 0.13 -0.55 8.46 8.42 2da0A17 SER 42 HA 0.05 0.00 0.35 -0.75 4.49 4.14 2da0A17 SER 42 HB2 -0.09 0.01 0.16 -0.04 3.95 3.99 2da0A17 SER 42 HB3 -0.05 0.04 0.08 -0.04 3.93 3.96 2da0A17 HIS 43 H 0.30 0.08 0.13 -0.55 8.41 8.37 2da0A17 HIS 43 HA 0.02 0.01 0.32 -0.75 4.63 4.22 2da0A17 HIS 43 HB2 0.02 0.08 0.03 -0.04 3.26 3.35 2da0A17 HIS 43 HB3 0.02 0.06 0.15 -0.04 3.20 3.38 2da0A17 HIS 43 HD2 0.03 0.03 -0.02 -0.04 6.97 6.96 2da0A17 HIS 43 HE1 0.05 -0.02 0.04 -0.04 7.75 7.78 2da0A17 ALA 44 H 0.04 -0.04 0.24 -0.55 8.40 8.08 2da0A17 ALA 44 HA -0.05 0.17 0.92 -0.75 4.34 4.64 2da0A17 ALA 44 HB3 -0.00 0.04 -0.01 -0.04 1.41 1.40 2da0A17 THR 45 H 0.03 -0.03 0.16 -0.55 8.28 7.89 2da0A17 THR 45 HA -0.00 0.24 0.91 -0.75 4.39 4.78 2da0A17 THR 45 HB -0.01 -0.05 0.10 -0.04 4.32 4.31 2da0A17 THR 45 HG23 -0.04 0.02 -0.16 -0.04 1.22 1.00 2da0A17 SER 46 H -0.00 0.14 0.10 -0.55 8.46 8.15 2da0A17 SER 46 HA 0.02 0.08 0.43 -0.75 4.49 4.26 2da0A17 SER 46 HB2 -0.00 -0.01 0.23 -0.04 3.95 4.12 2da0A17 SER 46 HB3 0.00 0.02 0.11 -0.04 3.93 4.02 2da0A17 ASN 47 H 0.03 0.47 0.44 -0.55 8.53 8.93 2da0A17 ASN 47 HA 0.01 0.03 0.43 -0.75 4.76 4.48 2da0A17 ASN 47 HB2 0.02 -0.14 0.13 -0.04 2.88 2.85 2da0A17 ASN 47 HB3 0.01 0.16 -0.16 -0.04 2.79 2.77 2da0A17 ASN 47 HD21 0.02 -0.02 -0.14 -0.04 7.03 6.86 2da0A17 ASN 47 HD22 0.03 -0.10 -0.13 -0.04 7.74 7.51 2da0A17 ARG 48 H 0.02 0.07 0.17 -0.55 8.46 8.16 2da0A17 ARG 48 HA 0.02 0.20 0.88 -0.75 4.34 4.68 2da0A17 ARG 48 HB2 0.01 -0.04 0.16 -0.04 1.90 1.99 2da0A17 ARG 48 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 2da0A17 ARG 48 HG2 0.01 -0.04 -0.13 -0.04 1.67 1.46 2da0A17 ARG 48 HG3 0.00 0.01 0.01 -0.04 1.67 1.65 2da0A17 ARG 48 HD2 -0.01 0.05 0.05 -0.04 3.22 3.28 2da0A17 ARG 48 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2da0A17 GLN 49 H 0.02 -0.04 0.15 -0.55 8.47 8.05 2da0A17 GLN 49 HA 0.03 0.14 0.64 -0.75 4.36 4.42 2da0A17 GLN 49 HB2 0.02 -0.09 0.13 -0.04 2.15 2.17 2da0A17 GLN 49 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 2da0A17 GLN 49 HG2 0.02 0.12 0.01 -0.04 2.40 2.51 2da0A17 GLN 49 HG3 0.02 -0.02 0.07 -0.04 2.39 2.41 2da0A17 GLN 49 HE21 0.01 0.07 -0.01 -0.04 6.97 7.00 2da0A17 GLN 49 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 2da0A17 PRO 50 HA 0.05 0.11 0.33 -0.51 4.44 4.43 2da0A17 PRO 50 HB2 0.03 -0.03 -0.12 -0.04 2.28 2.13 2da0A17 PRO 50 HB3 0.05 -0.05 -0.02 -0.04 2.02 1.96 2da0A17 PRO 50 HG2 0.03 0.01 -0.08 -0.04 2.03 1.94 2da0A17 PRO 50 HG3 0.03 0.02 -0.00 -0.04 2.03 2.04 2da0A17 PRO 50 HD2 0.03 0.05 0.19 -0.04 3.68 3.91 2da0A17 PRO 50 HD3 0.04 0.19 0.22 -0.04 3.65 4.06 2da0A17 ALA 51 H 0.04 0.49 0.24 -0.55 8.40 8.62 2da0A17 ALA 51 HA 0.04 0.15 0.78 -0.75 4.34 4.55 2da0A17 ALA 51 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 2da0A17 LYS 52 H 0.02 0.22 0.11 -0.55 8.42 8.21 2da0A17 LYS 52 HA -0.00 0.16 0.85 -0.75 4.32 4.57 2da0A17 LYS 52 HB2 0.01 0.01 0.10 -0.04 1.87 1.94 2da0A17 LYS 52 HB3 0.00 0.04 -0.09 -0.04 1.79 1.70 2da0A17 LYS 52 HG2 0.01 -0.04 -0.41 -0.04 1.46 0.98 2da0A17 LYS 52 HG3 0.01 0.02 -0.11 -0.04 1.46 1.34 2da0A17 LYS 52 HD2 0.00 0.03 -0.11 -0.04 1.69 1.58 2da0A17 LYS 52 HD3 0.00 -0.03 -0.13 -0.04 1.68 1.48 2da0A17 LYS 52 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.83 2da0A17 LYS 52 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 2da0A17 LEU 53 H -0.04 0.40 0.08 -0.55 8.37 8.27 2da0A17 LEU 53 HA -0.06 0.17 0.76 -0.75 4.35 4.47 2da0A17 LEU 53 HB2 -0.09 -0.07 0.05 -0.04 1.64 1.49 2da0A17 LEU 53 HB3 -0.12 -0.02 -0.06 -0.04 1.64 1.40 2da0A17 LEU 53 HG -0.11 0.01 -0.22 -0.04 1.64 1.28 2da0A17 LEU 53 HD13 -0.16 -0.01 -0.10 -0.04 0.93 0.61 2da0A17 LEU 53 HD23 -0.47 -0.01 -0.13 -0.04 0.89 0.25 2da0A17 ASN 54 H -0.04 0.17 0.08 -0.55 8.53 8.21 2da0A17 ASN 54 HA -0.01 0.31 0.97 -0.75 4.76 5.27 2da0A17 ASN 54 HB2 -0.00 0.07 0.07 -0.04 2.88 2.98 2da0A17 ASN 54 HB3 -0.01 -0.03 0.21 -0.04 2.79 2.92 2da0A17 ASN 54 HD21 -0.01 0.08 0.09 -0.04 7.03 7.16 2da0A17 ASN 54 HD22 -0.01 0.07 0.04 -0.04 7.74 7.80 2da0A17 LEU 55 H -0.02 0.59 0.10 -0.55 8.37 8.50 2da0A17 LEU 55 HA -0.02 0.01 0.31 -0.75 4.35 3.89 2da0A17 LEU 55 HB2 -0.01 0.05 -0.25 -0.04 1.64 1.39 2da0A17 LEU 55 HB3 -0.00 0.11 -0.09 -0.04 1.64 1.61 2da0A17 LEU 55 HG -0.01 0.03 -0.10 -0.04 1.64 1.53 2da0A17 LEU 55 HD13 -0.03 -0.06 -0.31 -0.04 0.93 0.49 2da0A17 LEU 55 HD23 0.02 -0.02 -0.22 -0.04 0.89 0.63 2da0A17 LEU 56 H -0.02 0.06 -0.51 -0.55 8.37 7.35 2da0A17 LEU 56 HA -0.02 0.16 0.53 -0.75 4.35 4.27 2da0A17 LEU 56 HB2 -0.02 -0.03 -0.01 -0.04 1.64 1.53 2da0A17 LEU 56 HB3 -0.02 0.05 0.08 -0.04 1.64 1.71 2da0A17 LEU 56 HG -0.01 -0.04 0.10 -0.04 1.64 1.65 2da0A17 LEU 56 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2da0A17 LEU 56 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2da0A17 THR 57 H -0.03 0.26 -0.20 -0.55 8.28 7.76 2da0A17 THR 57 HA -0.04 0.24 0.84 -0.75 4.39 4.67 2da0A17 THR 57 HB -0.05 0.01 -0.05 -0.04 4.32 4.18 2da0A17 THR 57 HG23 -0.04 -0.03 -0.00 -0.04 1.22 1.10 2da0A17 CYS 58 H -0.02 0.10 -0.26 -0.55 8.50 7.77 2da0A17 CYS 58 HA -0.03 0.14 0.63 -0.75 4.58 4.57 2da0A17 CYS 58 HB2 -0.02 -0.06 -0.11 -0.04 2.97 2.74 2da0A17 CYS 58 HB3 -0.03 0.07 -0.11 -0.04 2.97 2.86 2da0A17 GLN 59 H 0.01 0.40 0.17 -0.55 8.47 8.50 2da0A17 GLN 59 HA 0.02 0.21 0.92 -0.75 4.36 4.75 2da0A17 GLN 59 HB2 0.00 0.08 0.03 -0.04 2.15 2.23 2da0A17 GLN 59 HB3 0.03 -0.11 0.24 -0.04 2.02 2.14 2da0A17 GLN 59 HG2 0.03 -0.02 -0.13 -0.04 2.40 2.24 2da0A17 GLN 59 HG3 0.01 0.06 -0.00 -0.04 2.39 2.42 2da0A17 GLN 59 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 2da0A17 GLN 59 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 2da0A17 VAL 60 H 0.04 0.27 0.01 -0.55 8.24 8.00 2da0A17 VAL 60 HA 0.15 0.06 0.60 -0.75 4.13 4.19 2da0A17 VAL 60 HB 0.04 0.05 0.13 -0.04 2.12 2.30 2da0A17 VAL 60 HG13 0.09 -0.01 -0.22 -0.04 0.97 0.79 2da0A17 VAL 60 HG23 0.05 0.01 -0.21 -0.04 0.95 0.75 2da0A17 LYS 61 H 0.14 0.60 0.28 -0.55 8.42 8.88 2da0A17 LYS 61 HA 0.09 0.23 0.91 -0.75 4.32 4.79 2da0A17 LYS 61 HB2 0.09 0.02 0.27 -0.04 1.87 2.21 2da0A17 LYS 61 HB3 0.07 -0.00 0.07 -0.04 1.79 1.89 2da0A17 LYS 61 HG2 0.05 0.05 -0.20 -0.04 1.46 1.32 2da0A17 LYS 61 HG3 0.06 0.05 -0.08 -0.04 1.46 1.45 2da0A17 LYS 61 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.65 2da0A17 LYS 61 HD3 0.05 -0.04 -0.00 -0.04 1.68 1.64 2da0A17 LYS 61 HE2 0.04 0.04 -0.03 -0.04 2.99 3.00 2da0A17 LYS 61 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 2da0A17 PRO 62 HA 0.30 -0.05 0.61 -0.51 4.44 4.79 2da0A17 PRO 62 HB2 0.21 0.16 0.02 -0.04 2.28 2.63 2da0A17 PRO 62 HB3 0.16 -0.07 0.08 -0.04 2.02 2.15 2da0A17 PRO 62 HG2 0.09 0.04 0.07 -0.04 2.03 2.20 2da0A17 PRO 62 HG3 0.07 0.03 0.05 -0.04 2.03 2.14 2da0A17 PRO 62 HD2 0.08 0.11 0.29 -0.04 3.68 4.12 2da0A17 PRO 62 HD3 0.09 0.22 -0.13 -0.04 3.65 3.80 2da0A17 ASN 63 H 0.23 0.50 0.24 -0.55 8.53 8.96 2da0A17 ASN 63 HA 0.08 0.05 0.44 -0.75 4.76 4.58 2da0A17 ASN 63 HB2 0.05 -0.12 -0.00 -0.04 2.88 2.76 2da0A17 ASN 63 HB3 0.10 -0.04 -0.13 -0.04 2.79 2.68 2da0A17 ASN 63 HD21 0.13 0.09 0.21 -0.04 7.03 7.42 2da0A17 ASN 63 HD22 -0.12 -0.23 -0.12 -0.04 7.74 7.23 2da0A17 ALA 64 H 0.04 -0.06 0.17 -0.55 8.40 8.00 2da0A17 ALA 64 HA 0.03 0.27 0.94 -0.75 4.34 4.83 2da0A17 ALA 64 HB3 0.03 0.02 0.03 -0.04 1.41 1.44 2da0A17 GLU 65 H 0.02 0.01 0.17 -0.55 8.60 8.26 2da0A17 GLU 65 HA 0.00 0.08 0.37 -0.75 4.29 3.99 2da0A17 GLU 65 HB2 0.01 -0.08 0.13 -0.04 2.09 2.11 2da0A17 GLU 65 HB3 0.00 0.04 -0.01 -0.04 1.99 1.98 2da0A17 GLU 65 HG2 0.01 0.04 0.08 -0.04 2.34 2.42 2da0A17 GLU 65 HG3 0.01 -0.02 0.09 -0.04 2.34 2.38 2da0A17 ASP 66 H -0.00 -0.10 -0.41 -0.55 8.40 7.34 2da0A17 ASP 66 HA -0.03 0.24 0.84 -0.75 4.63 4.92 2da0A17 ASP 66 HB2 -0.03 -0.05 -0.10 -0.04 2.71 2.49 2da0A17 ASP 66 HB3 -0.05 -0.01 0.09 -0.04 2.70 2.69 2da0A17 LYS 67 H -0.08 0.18 0.09 -0.55 8.42 8.06 2da0A17 LYS 67 HA -0.19 0.25 0.86 -0.75 4.32 4.48 2da0A17 LYS 67 HB2 -0.09 0.09 -0.10 -0.04 1.87 1.72 2da0A17 LYS 67 HB3 -0.11 0.00 -0.01 -0.04 1.79 1.63 2da0A17 LYS 67 HG2 -0.11 -0.00 -0.02 -0.04 1.46 1.29 2da0A17 LYS 67 HG3 -0.28 -0.12 0.03 -0.04 1.46 1.05 2da0A17 LYS 67 HD2 -0.19 -0.06 0.05 -0.04 1.69 1.45 2da0A17 LYS 67 HD3 -0.17 0.15 0.10 -0.04 1.68 1.72 2da0A17 LYS 67 HE2 -0.04 0.08 -0.01 -0.04 2.99 2.98 2da0A17 LYS 67 HE3 -0.06 0.02 -0.04 -0.04 2.99 2.87 2da0A17 LYS 68 H -0.70 0.16 0.11 -0.55 8.42 7.43 2da0A17 LYS 68 HA -0.69 -0.06 0.30 -0.75 4.32 3.12 2da0A17 LYS 68 HB2 -0.15 0.19 -0.36 -0.04 1.87 1.51 2da0A17 LYS 68 HB3 -0.08 0.11 0.19 -0.04 1.79 1.97 2da0A17 LYS 68 HG2 -0.00 -0.07 -0.28 -0.04 1.46 1.07 2da0A17 LYS 68 HG3 -0.16 -0.04 -0.14 -0.04 1.46 1.08 2da0A17 LYS 68 HD2 -0.03 0.24 -0.36 -0.04 1.69 1.51 2da0A17 LYS 68 HD3 -0.01 -0.33 -0.36 -0.04 1.68 0.94 2da0A17 LYS 68 HE2 -0.07 -0.05 -0.12 -0.04 2.99 2.70 2da0A17 LYS 68 HE3 -0.08 0.12 -0.13 -0.04 2.99 2.86 2da0A17 SER 69 H -0.22 0.19 -0.02 -0.55 8.46 7.85 2da0A17 SER 69 HA 0.18 0.12 0.70 -0.75 4.49 4.73 2da0A17 SER 69 HB2 -0.04 0.12 -0.50 -0.04 3.95 3.49 2da0A17 SER 69 HB3 0.06 -0.09 -0.16 -0.04 3.93 3.70 2da0A17 PHE 70 H 0.24 0.53 0.23 -0.55 8.34 8.79 2da0A17 PHE 70 HA 0.15 0.09 0.66 -0.75 4.62 4.77 2da0A17 PHE 70 HB2 0.10 0.05 -0.17 -0.04 3.15 3.09 2da0A17 PHE 70 HB3 0.22 -0.01 -0.35 -0.04 3.06 2.88 2da0A17 PHE 70 HD2 0.10 -0.03 -0.31 -0.04 7.28 7.01 2da0A17 PHE 70 HE2 -0.11 -0.02 -0.26 -0.04 7.38 6.95 2da0A17 PHE 70 HZ -0.70 0.02 -0.18 -0.04 7.32 6.42 2da0A17 ASP 71 H 0.15 0.72 0.19 -0.55 8.40 8.91 2da0A17 ASP 71 HA -0.10 0.14 1.10 -0.75 4.63 5.01 2da0A17 ASP 71 HB2 0.08 0.08 0.20 -0.04 2.71 3.03 2da0A17 ASP 71 HB3 0.07 0.00 0.01 -0.04 2.70 2.74 2da0A17 LEU 72 H -0.03 0.33 0.13 -0.55 8.37 8.25 2da0A17 LEU 72 HA 0.11 0.22 0.83 -0.75 4.35 4.76 2da0A17 LEU 72 HB2 0.27 -0.03 -0.10 -0.04 1.64 1.74 2da0A17 LEU 72 HB3 0.24 -0.04 0.06 -0.04 1.64 1.85 2da0A17 LEU 72 HG 0.00 0.03 -0.32 -0.04 1.64 1.31 2da0A17 LEU 72 HD13 0.12 -0.01 -0.25 -0.04 0.93 0.75 2da0A17 LEU 72 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 2da0A17 ILE 73 H 0.06 0.60 0.30 -0.55 8.25 8.65 2da0A17 ILE 73 HA 0.07 0.03 0.94 -0.75 4.18 4.46 2da0A17 ILE 73 HB 0.03 -0.00 0.28 -0.04 1.89 2.15 2da0A17 ILE 73 HG12 0.04 -0.02 0.00 -0.04 1.49 1.47 2da0A17 ILE 73 HG13 0.05 -0.06 -0.10 -0.04 1.21 1.06 2da0A17 ILE 73 HG23 0.03 0.07 -0.03 -0.04 0.93 0.96 2da0A17 ILE 73 HD13 0.04 0.00 0.02 -0.04 0.88 0.90 2da0A17 SER 74 H 0.11 0.47 0.29 -0.55 8.46 8.78 2da0A17 SER 74 HA -0.01 0.12 0.73 -0.75 4.49 4.58 2da0A17 SER 74 HB2 0.14 0.06 -0.14 -0.04 3.95 3.96 2da0A17 SER 74 HB3 -0.03 -0.09 0.07 -0.04 3.93 3.83 2da0A17 HIS 75 H 0.11 0.09 0.09 -0.55 8.41 8.15 2da0A17 HIS 75 HA 0.01 0.05 0.44 -0.75 4.63 4.37 2da0A17 HIS 75 HB2 -0.00 -0.01 0.16 -0.04 3.26 3.37 2da0A17 HIS 75 HB3 0.01 0.02 0.15 -0.04 3.20 3.33 2da0A17 HIS 75 HD2 -0.00 -0.01 0.03 -0.04 6.97 6.94 2da0A17 HIS 75 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 2da0A17 ASN 76 H 0.16 0.17 0.29 -0.55 8.53 8.61 2da0A17 ASN 76 HA 0.07 -0.01 0.34 -0.75 4.76 4.41 2da0A17 ASN 76 HB2 0.01 0.19 0.08 -0.04 2.88 3.12 2da0A17 ASN 76 HB3 0.02 -0.03 0.19 -0.04 2.79 2.93 2da0A17 ASN 76 HD21 -0.07 0.02 -0.03 -0.04 7.03 6.91 2da0A17 ASN 76 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.62 2da0A17 ARG 77 H 0.08 0.46 -0.17 -0.55 8.46 8.28 2da0A17 ARG 77 HA 0.01 0.04 0.41 -0.75 4.34 4.06 2da0A17 ARG 77 HB2 0.07 0.25 -0.37 -0.04 1.90 1.81 2da0A17 ARG 77 HB3 0.22 -0.13 -0.30 -0.04 1.80 1.55 2da0A17 ARG 77 HG2 -0.09 0.04 -0.12 -0.04 1.67 1.46 2da0A17 ARG 77 HG3 -0.07 -0.01 0.11 -0.04 1.67 1.66 2da0A17 ARG 77 HD2 -0.17 -0.02 -0.04 -0.04 3.22 2.96 2da0A17 ARG 77 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.19 2da0A17 THR 78 H -0.07 0.22 0.14 -0.55 8.28 8.02 2da0A17 THR 78 HA 0.07 0.12 1.07 -0.75 4.39 4.90 2da0A17 THR 78 HB -0.09 -0.00 0.02 -0.04 4.32 4.22 2da0A17 THR 78 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 2da0A17 TYR 79 H 0.05 0.51 0.22 -0.55 8.29 8.52 2da0A17 TYR 79 HA -0.58 0.19 0.98 -0.75 4.56 4.39 2da0A17 TYR 79 HB2 -0.11 0.16 0.16 -0.04 3.06 3.23 2da0A17 TYR 79 HB3 -0.70 -0.02 -0.03 -0.04 2.98 2.19 2da0A17 TYR 79 HD2 -0.10 -0.07 -0.31 -0.04 7.15 6.63 2da0A17 TYR 79 HE2 -0.02 -0.01 -0.17 -0.04 6.85 6.61 2da0A17 HIS 80 H -0.71 0.24 0.17 -0.55 8.41 7.57 2da0A17 HIS 80 HA -0.19 0.15 1.07 -0.75 4.63 4.91 2da0A17 HIS 80 HB2 -0.40 -0.06 0.19 -0.04 3.26 2.95 2da0A17 HIS 80 HB3 -0.02 0.03 0.04 -0.04 3.20 3.21 2da0A17 HIS 80 HD2 -0.31 0.13 -0.03 -0.04 6.97 6.72 2da0A17 HIS 80 HE1 -0.08 -0.01 -0.16 -0.04 7.75 7.46 2da0A17 PHE 81 H -0.11 0.39 0.32 -0.55 8.34 8.39 2da0A17 PHE 81 HA 0.28 0.48 1.07 -0.75 4.62 5.70 2da0A17 PHE 81 HB2 -1.53 0.04 0.01 -0.04 3.15 1.63 2da0A17 PHE 81 HB3 -0.03 -0.07 -0.03 -0.04 3.06 2.88 2da0A17 PHE 81 HD2 -0.24 0.05 -0.16 -0.04 7.28 6.89 2da0A17 PHE 81 HE2 -0.04 0.01 -0.14 -0.04 7.38 7.17 2da0A17 PHE 81 HZ 0.06 0.02 -0.13 -0.04 7.32 7.23 2da0A17 GLN 82 H 0.28 0.45 0.24 -0.55 8.47 8.89 2da0A17 GLN 82 HA -0.00 0.08 0.89 -0.75 4.36 4.58 2da0A17 GLN 82 HB2 -1.69 -0.02 -0.22 -0.04 2.15 0.19 2da0A17 GLN 82 HB3 -0.76 -0.07 0.01 -0.04 2.02 1.16 2da0A17 GLN 82 HG2 -0.34 0.19 0.02 -0.04 2.40 2.23 2da0A17 GLN 82 HG3 -0.40 0.04 0.19 -0.04 2.39 2.18 2da0A17 GLN 82 HE21 -0.49 -0.05 -0.02 -0.04 6.97 6.37 2da0A17 GLN 82 HE22 -0.36 0.09 -0.01 -0.04 7.69 7.38 2da0A17 ALA 83 H 0.16 0.23 0.01 -0.55 8.40 8.25 2da0A17 ALA 83 HA 0.19 0.07 0.60 -0.75 4.34 4.44 2da0A17 ALA 83 HB3 0.28 -0.01 -0.01 -0.04 1.41 1.63 2da0A17 GLU 84 H 0.15 0.08 0.21 -0.55 8.60 8.49 2da0A17 GLU 84 HA 0.02 0.21 0.61 -0.75 4.29 4.37 2da0A17 GLU 84 HB2 0.10 -0.09 0.19 -0.04 2.09 2.25 2da0A17 GLU 84 HB3 0.05 0.03 0.02 -0.04 1.99 2.05 2da0A17 GLU 84 HG2 0.10 -0.00 -0.01 -0.04 2.34 2.39 2da0A17 GLU 84 HG3 0.09 0.01 0.01 -0.04 2.34 2.41 2da0A17 ASP 85 H 0.09 0.02 0.15 -0.55 8.40 8.11 2da0A17 ASP 85 HA 0.02 0.35 0.89 -0.75 4.63 5.14 2da0A17 ASP 85 HB2 0.04 0.10 -0.06 -0.04 2.71 2.75 2da0A17 ASP 85 HB3 0.04 -0.16 0.03 -0.04 2.70 2.58 2da0A17 GLU 86 H 0.02 0.29 0.16 -0.55 8.60 8.53 2da0A17 GLU 86 HA 0.07 0.07 0.44 -0.75 4.29 4.12 2da0A17 GLU 86 HB2 0.02 0.02 0.17 -0.04 2.09 2.26 2da0A17 GLU 86 HB3 0.04 0.07 -0.00 -0.04 1.99 2.06 2da0A17 GLU 86 HG2 -0.03 -0.00 0.03 -0.04 2.34 2.30 2da0A17 GLU 86 HG3 -0.01 0.09 0.04 -0.04 2.34 2.42 2da0A17 GLN 87 H 0.04 0.12 -0.12 -0.55 8.47 7.97 2da0A17 GLN 87 HA 0.05 0.14 0.37 -0.75 4.36 4.16 2da0A17 GLN 87 HB2 0.03 -0.06 0.05 -0.04 2.15 2.13 2da0A17 GLN 87 HB3 0.03 0.09 -0.00 -0.04 2.02 2.10 2da0A17 GLN 87 HG2 0.05 0.05 0.04 -0.04 2.40 2.49 2da0A17 GLN 87 HG3 0.03 -0.04 0.06 -0.04 2.39 2.39 2da0A17 GLN 87 HE21 0.03 0.01 0.01 -0.04 6.97 6.97 2da0A17 GLN 87 HE22 0.01 0.04 0.01 -0.04 7.69 7.71 2da0A17 ASP 88 H 0.06 0.07 -0.50 -0.55 8.40 7.49 2da0A17 ASP 88 HA -0.10 0.17 0.58 -0.75 4.63 4.52 2da0A17 ASP 88 HB2 0.09 -0.03 0.13 -0.04 2.71 2.86 2da0A17 ASP 88 HB3 0.20 -0.02 0.15 -0.04 2.70 2.99 2da0A17 TYR 89 H 0.20 0.43 0.01 -0.55 8.29 8.37 2da0A17 TYR 89 HA 0.13 0.03 0.42 -0.75 4.56 4.38 2da0A17 TYR 89 HB2 0.06 -0.03 0.06 -0.04 3.06 3.11 2da0A17 TYR 89 HB3 0.01 0.04 0.20 -0.04 2.98 3.19 2da0A17 TYR 89 HD2 0.02 0.01 -0.16 -0.04 7.15 6.98 2da0A17 TYR 89 HE2 0.06 0.17 -0.12 -0.04 6.85 6.92 2da0A17 VAL 90 H 0.13 0.71 0.05 -0.55 8.24 8.58 2da0A17 VAL 90 HA -0.13 0.03 0.32 -0.75 4.13 3.60 2da0A17 VAL 90 HB -0.07 0.04 0.05 -0.04 2.12 2.10 2da0A17 VAL 90 HG13 -0.19 0.00 -0.06 -0.04 0.97 0.68 2da0A17 VAL 90 HG23 0.11 0.03 0.04 -0.04 0.95 1.08 2da0A17 ALA 91 H -0.31 0.14 -0.78 -0.55 8.40 6.91 2da0A17 ALA 91 HA -1.16 0.04 0.49 -0.75 4.34 2.96 2da0A17 ALA 91 HB3 -0.35 0.07 0.11 -0.04 1.41 1.19 2da0A17 TRP 92 H -0.39 0.54 0.06 -0.55 7.97 7.63 2da0A17 TRP 92 HA -0.25 -0.02 0.28 -0.75 4.62 3.88 2da0A17 TRP 92 HB2 -0.49 0.06 0.17 -0.04 3.23 2.93 2da0A17 TRP 92 HB3 -0.58 -0.02 -0.07 -0.04 3.23 2.52 2da0A17 TRP 92 HD1 -0.12 -0.06 -0.22 -0.04 7.22 6.78 2da0A17 TRP 92 HE1 -0.00 0.03 -0.05 -0.04 10.20 10.13 2da0A17 TRP 92 HE3 -0.19 -0.05 -0.09 -0.04 7.59 7.21 2da0A17 TRP 92 HZ2 -0.03 -0.07 -0.34 -0.04 7.44 6.96 2da0A17 TRP 92 HZ3 -0.11 0.01 -0.22 -0.04 7.13 6.77 2da0A17 TRP 92 HH2 -0.08 0.00 -0.44 -0.04 7.19 6.63 2da0A17 ILE 93 H -0.38 0.38 -0.13 -0.55 8.25 7.57 2da0A17 ILE 93 HA -0.26 -0.03 0.25 -0.75 4.18 3.38 2da0A17 ILE 93 HB -0.40 0.08 0.00 -0.04 1.89 1.53 2da0A17 ILE 93 HG12 -1.04 0.04 0.01 -0.04 1.49 0.46 2da0A17 ILE 93 HG13 -0.89 0.01 -0.05 -0.04 1.21 0.23 2da0A17 ILE 93 HG23 -0.14 0.00 -0.11 -0.04 0.93 0.64 2da0A17 ILE 93 HD13 -0.34 -0.01 -0.08 -0.04 0.88 0.41 2da0A17 SER 94 H -0.29 0.31 -0.36 -0.55 8.46 7.57 2da0A17 SER 94 HA -0.09 0.01 0.41 -0.75 4.49 4.07 2da0A17 SER 94 HB2 -0.34 0.27 0.28 -0.04 3.95 4.12 2da0A17 SER 94 HB3 -0.20 0.03 0.21 -0.04 3.93 3.93 2da0A17 VAL 95 H -0.14 0.68 -0.05 -0.55 8.24 8.18 2da0A17 VAL 95 HA -0.02 0.16 0.55 -0.75 4.13 4.06 2da0A17 VAL 95 HB 0.03 -0.15 0.05 -0.04 2.12 2.00 2da0A17 VAL 95 HG13 -0.03 -0.04 -0.38 -0.04 0.97 0.47 2da0A17 VAL 95 HG23 -0.18 -0.07 -0.21 -0.04 0.95 0.45 2da0A17 LEU 96 H 0.04 0.46 0.04 -0.55 8.37 8.37 2da0A17 LEU 96 HA 0.03 -0.06 0.22 -0.75 4.35 3.78 2da0A17 LEU 96 HB2 -0.06 0.07 -0.07 -0.04 1.64 1.54 2da0A17 LEU 96 HB3 -0.00 -0.02 -0.13 -0.04 1.64 1.45 2da0A17 LEU 96 HG 0.13 0.02 -0.09 -0.04 1.64 1.65 2da0A17 LEU 96 HD13 -0.29 -0.03 -0.27 -0.04 0.93 0.30 2da0A17 LEU 96 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.67 2da0A17 THR 97 H -0.04 0.50 -0.45 -0.55 8.28 7.73 2da0A17 THR 97 HA -0.01 0.03 0.48 -0.75 4.39 4.14 2da0A17 THR 97 HB -0.03 0.04 0.10 -0.04 4.32 4.39 2da0A17 THR 97 HG23 -0.01 -0.02 0.03 -0.04 1.22 1.18 2da0A17 ASN 98 H -0.02 0.55 0.04 -0.55 8.53 8.55 2da0A17 ASN 98 HA -0.00 -0.04 0.46 -0.75 4.76 4.42 2da0A17 ASN 98 HB2 -0.01 0.09 0.27 -0.04 2.88 3.20 2da0A17 ASN 98 HB3 -0.00 -0.15 -0.06 -0.04 2.79 2.54 2da0A17 ASN 98 HD21 0.02 -0.14 -0.17 -0.04 7.03 6.70 2da0A17 ASN 98 HD22 0.03 -0.19 0.03 -0.04 7.74 7.56 2da0A17 SER 99 H -0.00 0.65 0.06 -0.55 8.46 8.62 2da0A17 SER 99 HA -0.00 -0.10 0.29 -0.75 4.49 3.92 2da0A17 SER 99 HB2 0.01 0.14 0.01 -0.04 3.95 4.07 2da0A17 SER 99 HB3 0.01 0.05 -0.13 -0.04 3.93 3.82 2da0A17 LYS 100 H -0.00 0.31 -0.82 -0.55 8.42 7.35 2da0A17 LYS 100 HA -0.01 -0.05 0.27 -0.75 4.32 3.78 2da0A17 LYS 100 HB2 -0.01 0.10 0.22 -0.04 1.87 2.15 2da0A17 LYS 100 HB3 -0.01 0.13 0.30 -0.04 1.79 2.17 2da0A17 LYS 100 HG2 -0.01 -0.08 0.22 -0.04 1.46 1.55 2da0A17 LYS 100 HG3 -0.01 0.00 0.08 -0.04 1.46 1.50 2da0A17 LYS 100 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.61 2da0A17 LYS 100 HD3 -0.01 -0.06 -0.50 -0.04 1.68 1.06 2da0A17 LYS 100 HE2 -0.02 0.03 0.06 -0.04 2.99 3.02 2da0A17 LYS 100 HE3 -0.02 0.05 0.02 -0.04 2.99 3.00 2da0A17 GLU 101 H -0.01 0.50 0.19 -0.55 8.60 8.74 2da0A17 GLU 101 HA -0.01 0.02 0.53 -0.75 4.29 4.08 2da0A17 GLU 101 HB2 -0.00 -0.01 0.20 -0.04 2.09 2.23 2da0A17 GLU 101 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.98 2da0A17 GLU 101 HG2 -0.01 -0.02 0.10 -0.04 2.34 2.37 2da0A17 GLU 101 HG3 -0.01 0.27 0.20 -0.04 2.34 2.77 2da0A17 GLU 102 H -0.00 0.71 0.02 -0.55 8.60 8.78 2da0A17 GLU 102 HA -0.00 -0.01 0.28 -0.75 4.29 3.80 2da0A17 GLU 102 HB2 -0.00 0.06 -0.13 -0.04 2.09 1.98 2da0A17 GLU 102 HB3 -0.00 -0.04 -0.06 -0.04 1.99 1.86 2da0A17 GLU 102 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.31 2da0A17 GLU 102 HG3 -0.00 -0.13 -0.17 -0.04 2.34 2.01 2da0A17 ALA 103 H -0.01 0.31 -0.96 -0.55 8.40 7.20 2da0A17 ALA 103 HA -0.00 0.00 0.51 -0.75 4.34 4.09 2da0A17 ALA 103 HB3 -0.01 0.06 0.07 -0.04 1.41 1.49 2da0A17 LEU 104 H -0.01 0.40 0.15 -0.55 8.37 8.36 2da0A17 LEU 104 HA -0.03 0.04 0.53 -0.75 4.35 4.13 2da0A17 LEU 104 HB2 -0.02 0.04 0.30 -0.04 1.64 1.92 2da0A17 LEU 104 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.53 2da0A17 LEU 104 HG -0.03 0.03 0.08 -0.04 1.64 1.68 2da0A17 LEU 104 HD13 -0.03 0.00 0.04 -0.04 0.93 0.90 2da0A17 LEU 104 HD23 -0.05 -0.02 0.00 -0.04 0.89 0.78 2da0A17 THR 105 H -0.01 0.62 0.09 -0.55 8.28 8.44 2da0A17 THR 105 HA 0.00 0.01 0.31 -0.75 4.39 3.95 2da0A17 THR 105 HB -0.00 -0.05 0.00 -0.04 4.32 4.23 2da0A17 THR 105 HG23 0.00 0.01 -0.15 -0.04 1.22 1.04 2da0A17 MET 106 H 0.00 0.17 -0.72 -0.55 8.47 7.37 2da0A17 MET 106 HA 0.02 0.01 0.54 -0.75 4.52 4.33 2da0A17 MET 106 HB2 0.02 -0.12 0.09 -0.04 2.15 2.10 2da0A17 MET 106 HB3 0.01 0.00 0.10 -0.04 2.03 2.10 2da0A17 MET 106 HG2 0.00 0.11 0.24 -0.04 2.63 2.94 2da0A17 MET 106 HG3 0.01 0.11 -0.14 -0.04 2.56 2.50 2da0A17 MET 106 HE3 0.01 -0.03 -0.01 -0.04 2.10 2.02 2da0A17 ALA 107 H 0.00 0.25 -0.31 -0.55 8.40 7.80 2da0A17 ALA 107 HA 0.05 -0.01 0.57 -0.75 4.34 4.19 2da0A17 ALA 107 HB3 -0.06 -0.01 0.18 -0.04 1.41 1.47 2da0A17 PHE 108 H -0.01 0.07 0.18 -0.55 8.34 8.03 2da0A17 PHE 108 HA 0.00 0.21 0.94 -0.75 4.62 5.01 2da0A17 PHE 108 HB2 0.00 0.12 0.09 -0.04 3.15 3.32 2da0A17 PHE 108 HB3 0.00 -0.03 0.06 -0.04 3.06 3.05 2da0A17 PHE 108 HD2 0.00 0.06 -0.11 -0.04 7.28 7.19 2da0A17 PHE 108 HE2 0.00 -0.04 -0.00 -0.04 7.38 7.30 2da0A17 PHE 108 HZ 0.00 -0.05 0.02 -0.04 7.32 7.25 2da0A17 SER 109 H 0.10 0.31 0.17 -0.55 8.46 8.49 2da0A17 SER 109 HA -0.10 0.09 0.59 -0.75 4.49 4.32 2da0A17 SER 109 HB2 -0.06 0.03 -0.18 -0.04 3.95 3.70 2da0A17 SER 109 HB3 -0.05 -0.09 0.02 -0.04 3.93 3.77 2da0A17 GLY 110 H 0.00 0.07 0.12 -0.55 8.43 8.07 2da0A17 GLY 110 HA2 0.02 0.01 0.37 -0.51 4.01 3.90 2da0A17 GLY 110 HA3 0.02 0.07 0.50 -0.51 4.01 4.10 2da0A17 PRO 111 HA 0.04 0.08 0.38 -0.51 4.44 4.43 2da0A17 PRO 111 HB2 0.02 0.01 0.03 -0.04 2.28 2.30 2da0A17 PRO 111 HB3 0.02 0.02 0.11 -0.04 2.02 2.12 2da0A17 PRO 111 HG2 0.02 0.04 0.03 -0.04 2.03 2.07 2da0A17 PRO 111 HG3 0.01 0.03 0.07 -0.04 2.03 2.11 2da0A17 PRO 111 HD2 0.02 0.12 0.23 -0.04 3.68 4.01 2da0A17 PRO 111 HD3 0.02 0.11 0.18 -0.04 3.65 3.91 2da0A17 SER 112 H 0.04 0.05 -0.48 -0.55 8.46 7.53 2da0A17 SER 112 HA 0.02 0.04 0.55 -0.75 4.49 4.35 2da0A17 SER 112 HB2 0.02 -0.04 0.05 -0.04 3.95 3.94 2da0A17 SER 112 HB3 0.04 0.14 0.02 -0.04 3.93 4.09 2da0A17 SER 113 H 0.02 0.08 0.13 -0.55 8.46 8.14 2da0A17 SER 113 HA 0.00 -0.02 0.32 -0.75 4.49 4.04 2da0A17 SER 113 HB2 0.07 0.16 -0.18 -0.04 3.95 3.96 2da0A17 SER 113 HB3 0.02 0.01 0.19 -0.04 3.93 4.10 2da0A17 GLY 114 H 0.00 0.00 -0.36 -0.55 8.43 7.53 2da0A17 GLY 114 HA2 -0.06 0.07 0.22 -0.51 4.01 3.73 2da0A17 GLY 114 HA3 0.00 0.18 0.03 -0.51 4.01 3.71