============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 10 0.900 14.263 5.628 -8.400 -99.200 -91.000 TYR 11 0.840 14.239 1.863 -2.093 -99.200 -91.000 TRP 16 1.040 -3.819 3.640 -6.809 -99.200 -91.000 TRP6 16 1.020 -5.520 3.467 -5.199 -99.200 -91.000 TYR 22 0.840 -15.013 -4.980 -6.483 -99.200 -91.000 TRP 24 1.040 -6.788 -2.935 -7.988 -99.200 -91.000 TRP6 24 1.020 -4.624 -2.586 -8.831 -99.200 -91.000 TRP 25 1.040 -5.124 -1.381 1.547 -99.200 -91.000 TRP6 25 1.020 -7.209 -1.747 2.562 -99.200 -91.000 HIS 44 0.900 15.543 -9.491 -3.541 -99.200 -91.000 PHE 49 1.000 8.904 -1.869 -5.735 -99.200 -91.000 PHE 52 1.000 3.003 1.334 6.475 -99.200 -91.000 PHE 53 1.000 0.451 -4.299 0.823 -99.200 -91.000 PHE 54 1.000 -0.117 4.290 2.105 -99.200 -91.000 HIS 57 0.900 -1.466 1.285 9.762 -99.200 -91.000 TYR 59 0.840 6.936 -1.733 7.221 -99.200 -91.000 TYR 60 0.840 2.716 -7.633 3.654 -99.200 -91.000 TRP 61 1.040 10.923 -7.613 0.975 -99.200 -91.000 TRP6 61 1.020 12.714 -6.310 0.194 -99.200 -91.000 HIS 63 0.900 5.289 -9.107 -9.336 -99.200 -91.000 PHE 68 1.000 -1.828 0.915 -13.324 -99.200 -91.000 TYR 70 0.840 -2.838 8.872 -4.207 -99.200 -91.000 PHE 77 1.000 -11.407 2.801 -10.956 -99.200 -91.000 PHE 88 1.000 -10.014 0.699 -0.455 -99.200 -91.000 PHE 99 1.000 0.638 12.502 -4.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daqA1 GLY 1 HA2 -0.03 -0.05 0.14 -0.51 4.01 3.56 2daqA1 GLY 1 HA3 0.00 -0.05 0.17 -0.51 4.01 3.62 2daqA1 SER 2 H 0.00 0.28 -0.03 -0.55 8.46 8.17 2daqA1 SER 2 HA -0.01 0.08 0.65 -0.75 4.49 4.46 2daqA1 SER 2 HB2 -0.00 -0.05 -0.15 -0.04 3.95 3.71 2daqA1 SER 2 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.85 2daqA1 SER 3 H -0.00 0.10 0.01 -0.55 8.46 8.02 2daqA1 SER 3 HA 0.00 -0.08 0.40 -0.75 4.49 4.06 2daqA1 SER 3 HB2 0.00 -0.04 -0.01 -0.04 3.95 3.86 2daqA1 SER 3 HB3 0.00 0.21 -0.12 -0.04 3.93 3.98 2daqA1 GLY 4 H 0.01 0.04 0.07 -0.55 8.43 8.00 2daqA1 GLY 4 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 2daqA1 GLY 4 HA3 0.01 0.08 0.41 -0.51 4.01 4.00 2daqA1 SER 5 H 0.01 0.15 0.01 -0.55 8.46 8.09 2daqA1 SER 5 HA 0.03 0.15 0.71 -0.75 4.49 4.63 2daqA1 SER 5 HB2 0.01 -0.03 -0.49 -0.04 3.95 3.40 2daqA1 SER 5 HB3 0.00 -0.04 -0.07 -0.04 3.93 3.79 2daqA1 SER 6 H 0.04 0.18 -0.08 -0.55 8.46 8.05 2daqA1 SER 6 HA 0.04 0.08 0.38 -0.75 4.49 4.23 2daqA1 SER 6 HB2 0.02 -0.10 -0.36 -0.04 3.95 3.47 2daqA1 SER 6 HB3 0.02 -0.03 0.13 -0.04 3.93 4.01 2daqA1 GLY 7 H 0.06 0.36 0.14 -0.55 8.43 8.45 2daqA1 GLY 7 HA2 0.02 -0.01 0.35 -0.51 4.01 3.85 2daqA1 GLY 7 HA3 0.02 0.08 0.46 -0.51 4.01 4.06 2daqA1 LYS 8 H 0.00 0.05 0.08 -0.55 8.42 8.00 2daqA1 LYS 8 HA 0.00 -0.10 0.42 -0.75 4.32 3.89 2daqA1 LYS 8 HB2 -0.09 0.23 -0.06 -0.04 1.87 1.90 2daqA1 LYS 8 HB3 -0.10 0.08 0.07 -0.04 1.79 1.79 2daqA1 LYS 8 HG2 0.01 -0.01 0.02 -0.04 1.46 1.43 2daqA1 LYS 8 HG3 0.00 -0.08 -0.01 -0.04 1.46 1.33 2daqA1 LYS 8 HD2 -0.01 0.10 -0.17 -0.04 1.69 1.57 2daqA1 LYS 8 HD3 -0.00 0.00 -0.05 -0.04 1.68 1.59 2daqA1 LYS 8 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2daqA1 LYS 8 HE3 0.01 -0.08 -0.11 -0.04 2.99 2.77 2daqA1 LEU 9 H 0.00 -0.01 0.12 -0.55 8.37 7.93 2daqA1 LEU 9 HA -0.06 0.10 0.43 -0.75 4.35 4.06 2daqA1 LEU 9 HB2 -0.34 -0.01 0.02 -0.04 1.64 1.27 2daqA1 LEU 9 HB3 -0.23 0.08 -0.01 -0.04 1.64 1.44 2daqA1 LEU 9 HG 0.03 -0.06 -0.03 -0.04 1.64 1.54 2daqA1 LEU 9 HD13 0.33 -0.02 0.05 -0.04 0.93 1.26 2daqA1 LEU 9 HD23 0.06 0.03 -0.12 -0.04 0.89 0.81 2daqA1 HIS 10 H -0.05 0.19 0.13 -0.55 8.41 8.14 2daqA1 HIS 10 HA -0.30 0.13 0.93 -0.75 4.63 4.64 2daqA1 HIS 10 HB2 -0.07 -0.03 0.05 -0.04 3.26 3.18 2daqA1 HIS 10 HB3 -0.07 0.09 -0.03 -0.04 3.20 3.15 2daqA1 HIS 10 HD2 -0.04 0.02 -0.07 -0.04 6.97 6.83 2daqA1 HIS 10 HE1 -0.05 -0.06 -0.00 -0.04 7.75 7.60 2daqA1 TYR 11 H -0.35 0.08 0.04 -0.55 8.29 7.51 2daqA1 TYR 11 HA -0.12 0.03 0.07 -0.75 4.56 3.79 2daqA1 TYR 11 HB2 0.01 0.03 -0.03 -0.04 3.06 3.02 2daqA1 TYR 11 HB3 -0.03 -0.07 -0.09 -0.04 2.98 2.75 2daqA1 TYR 11 HD2 -0.04 0.08 -0.09 -0.04 7.15 7.06 2daqA1 TYR 11 HE2 0.03 0.03 0.09 -0.04 6.85 6.95 2daqA1 LYS 12 H 0.09 0.21 0.16 -0.55 8.42 8.33 2daqA1 LYS 12 HA 0.04 -0.02 0.39 -0.75 4.32 3.97 2daqA1 LYS 12 HB2 0.04 0.09 -0.25 -0.04 1.87 1.72 2daqA1 LYS 12 HB3 0.01 0.01 0.17 -0.04 1.79 1.95 2daqA1 LYS 12 HG2 0.00 -0.04 0.10 -0.04 1.46 1.48 2daqA1 LYS 12 HG3 0.00 -0.05 -0.05 -0.04 1.46 1.33 2daqA1 LYS 12 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 2daqA1 LYS 12 HD3 -0.02 -0.05 -0.00 -0.04 1.68 1.56 2daqA1 LYS 12 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2daqA1 LYS 12 HE3 -0.01 0.07 0.00 -0.04 2.99 3.00 2daqA1 GLN 13 H 0.03 0.20 0.06 -0.55 8.47 8.22 2daqA1 GLN 13 HA 0.04 0.15 0.86 -0.75 4.36 4.66 2daqA1 GLN 13 HB2 0.03 0.23 -0.07 -0.04 2.15 2.29 2daqA1 GLN 13 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.94 2daqA1 GLN 13 HG2 0.06 -0.07 -0.35 -0.04 2.40 2.00 2daqA1 GLN 13 HG3 0.09 0.01 0.06 -0.04 2.39 2.51 2daqA1 GLN 13 HE21 0.10 0.05 -0.03 -0.04 6.97 7.04 2daqA1 GLN 13 HE22 0.06 -0.03 -0.04 -0.04 7.69 7.64 2daqA1 ILE 14 H 0.14 0.20 0.18 -0.55 8.25 8.22 2daqA1 ILE 14 HA 0.09 0.07 0.82 -0.75 4.18 4.40 2daqA1 ILE 14 HB 0.32 0.04 0.23 -0.04 1.89 2.44 2daqA1 ILE 14 HG12 0.13 -0.08 0.01 -0.04 1.49 1.51 2daqA1 ILE 14 HG13 0.31 0.02 0.11 -0.04 1.21 1.61 2daqA1 ILE 14 HG23 -0.39 0.05 0.06 -0.04 0.93 0.61 2daqA1 ILE 14 HD13 0.12 0.03 0.01 -0.04 0.88 1.00 2daqA1 VAL 15 H -0.01 0.97 0.66 -0.55 8.24 9.31 2daqA1 VAL 15 HA 0.16 0.11 0.95 -0.75 4.13 4.60 2daqA1 VAL 15 HB 0.22 -0.08 0.06 -0.04 2.12 2.27 2daqA1 VAL 15 HG13 0.13 -0.00 -0.22 -0.04 0.97 0.83 2daqA1 VAL 15 HG23 0.07 0.03 -0.15 -0.04 0.95 0.86 2daqA1 TRP 16 H 0.48 0.37 0.37 -0.55 7.97 8.63 2daqA1 TRP 16 HA 0.24 0.08 0.99 -0.75 4.62 5.19 2daqA1 TRP 16 HB2 0.33 -0.11 0.12 -0.04 3.23 3.53 2daqA1 TRP 16 HB3 0.50 0.05 -0.07 -0.04 3.23 3.68 2daqA1 TRP 16 HD1 0.15 0.06 -0.47 -0.04 7.22 6.92 2daqA1 TRP 16 HE1 -0.04 -0.01 -0.06 -0.04 10.20 10.05 2daqA1 TRP 16 HE3 0.32 0.00 -0.27 -0.04 7.59 7.59 2daqA1 TRP 16 HZ2 0.03 0.03 -0.03 -0.04 7.44 7.44 2daqA1 TRP 16 HZ3 0.26 -0.04 -0.14 -0.04 7.13 7.16 2daqA1 TRP 16 HH2 0.11 -0.03 -0.03 -0.04 7.19 7.19 2daqA1 VAL 17 H 0.44 0.72 0.36 -0.55 8.24 9.22 2daqA1 VAL 17 HA 0.12 0.11 0.88 -0.75 4.13 4.48 2daqA1 VAL 17 HB -0.21 0.13 -0.03 -0.04 2.12 1.97 2daqA1 VAL 17 HG13 -0.25 -0.02 -0.27 -0.04 0.97 0.38 2daqA1 VAL 17 HG23 -0.44 -0.02 -0.19 -0.04 0.95 0.26 2daqA1 LYS 18 H -0.14 0.19 0.09 -0.55 8.42 8.00 2daqA1 LYS 18 HA -1.72 0.06 0.70 -0.75 4.32 2.60 2daqA1 LYS 18 HB2 -1.04 0.14 0.06 -0.04 1.87 0.99 2daqA1 LYS 18 HB3 -0.33 -0.02 0.10 -0.04 1.79 1.49 2daqA1 LYS 18 HG2 -0.61 -0.01 -0.31 -0.04 1.46 0.49 2daqA1 LYS 18 HG3 -1.16 0.02 -0.04 -0.04 1.46 0.24 2daqA1 LYS 18 HD2 -0.13 -0.02 -0.10 -0.04 1.69 1.41 2daqA1 LYS 18 HD3 -0.10 -0.04 -0.10 -0.04 1.68 1.40 2daqA1 LYS 18 HE2 0.06 0.13 0.02 -0.04 2.99 3.15 2daqA1 LYS 18 HE3 0.08 -0.04 -0.01 -0.04 2.99 2.98 2daqA1 LEU 19 H -0.69 0.16 0.21 -0.55 8.37 7.51 2daqA1 LEU 19 HA -0.17 0.19 0.91 -0.75 4.35 4.53 2daqA1 LEU 19 HB2 -0.14 0.07 0.00 -0.04 1.64 1.53 2daqA1 LEU 19 HB3 -0.13 -0.03 -0.04 -0.04 1.64 1.40 2daqA1 LEU 19 HG -0.01 0.04 -0.24 -0.04 1.64 1.38 2daqA1 LEU 19 HD13 -0.08 -0.00 -0.17 -0.04 0.93 0.64 2daqA1 LEU 19 HD23 0.05 -0.00 -0.48 -0.04 0.89 0.41 2daqA1 GLY 20 H -0.33 0.35 0.19 -0.55 8.43 8.09 2daqA1 GLY 20 HA2 -0.15 -0.02 0.35 -0.51 4.01 3.69 2daqA1 GLY 20 HA3 -0.13 0.08 0.51 -0.51 4.01 3.96 2daqA1 ASN 21 H -0.04 0.08 0.13 -0.55 8.53 8.15 2daqA1 ASN 21 HA 0.02 0.04 0.37 -0.75 4.76 4.43 2daqA1 ASN 21 HB2 -0.28 0.20 0.02 -0.04 2.88 2.78 2daqA1 ASN 21 HB3 -0.25 -0.12 0.22 -0.04 2.79 2.60 2daqA1 ASN 21 HD21 -0.12 0.08 -0.29 -0.04 7.03 6.66 2daqA1 ASN 21 HD22 -0.06 0.03 -0.09 -0.04 7.74 7.58 2daqA1 TYR 22 H 0.11 0.10 0.17 -0.55 8.29 8.12 2daqA1 TYR 22 HA 0.19 0.07 0.32 -0.75 4.56 4.39 2daqA1 TYR 22 HB2 0.12 0.04 0.09 -0.04 3.06 3.26 2daqA1 TYR 22 HB3 0.10 -0.02 0.15 -0.04 2.98 3.17 2daqA1 TYR 22 HD2 0.11 0.01 -0.26 -0.04 7.15 6.98 2daqA1 TYR 22 HE2 0.11 -0.01 -0.02 -0.04 6.85 6.89 2daqA1 ARG 23 H -0.49 -0.06 -0.53 -0.55 8.46 6.82 2daqA1 ARG 23 HA 0.31 0.00 0.49 -0.75 4.34 4.39 2daqA1 ARG 23 HB2 -0.43 -0.10 0.08 -0.04 1.90 1.41 2daqA1 ARG 23 HB3 -0.07 0.10 0.01 -0.04 1.80 1.80 2daqA1 ARG 23 HG2 0.16 0.04 0.02 -0.04 1.67 1.85 2daqA1 ARG 23 HG3 0.36 -0.04 0.13 -0.04 1.67 2.08 2daqA1 ARG 23 HD2 0.25 -0.02 0.00 -0.04 3.22 3.41 2daqA1 ARG 23 HD3 0.03 0.00 0.00 -0.04 3.22 3.21 2daqA1 TRP 24 H 0.43 0.13 0.23 -0.55 7.97 8.21 2daqA1 TRP 24 HA 0.09 0.08 0.82 -0.75 4.62 4.86 2daqA1 TRP 24 HB2 -0.08 -0.02 -0.03 -0.04 3.23 3.05 2daqA1 TRP 24 HB3 0.16 -0.07 0.09 -0.04 3.23 3.37 2daqA1 TRP 24 HD1 -0.05 0.11 -0.91 -0.04 7.22 6.32 2daqA1 TRP 24 HE1 -0.07 -0.03 -0.13 -0.04 10.20 9.92 2daqA1 TRP 24 HE3 0.24 -0.05 -0.29 -0.04 7.59 7.44 2daqA1 TRP 24 HZ2 -0.03 -0.02 -0.07 -0.04 7.44 7.27 2daqA1 TRP 24 HZ3 0.26 0.00 -0.25 -0.04 7.13 7.11 2daqA1 TRP 24 HH2 0.18 0.10 -0.07 -0.04 7.19 7.35 2daqA1 TRP 25 H 0.61 0.53 0.24 -0.55 7.97 8.80 2daqA1 TRP 25 HA -0.03 0.07 0.65 -0.75 4.62 4.55 2daqA1 TRP 25 HB2 -0.15 0.01 -0.32 -0.04 3.23 2.73 2daqA1 TRP 25 HB3 -0.11 0.00 -0.02 -0.04 3.23 3.06 2daqA1 TRP 25 HD1 -0.17 0.16 -0.04 -0.04 7.22 7.13 2daqA1 TRP 25 HE1 0.01 0.72 0.03 -0.04 10.20 10.92 2daqA1 TRP 25 HE3 -0.54 0.17 0.06 -0.04 7.59 7.24 2daqA1 TRP 25 HZ2 0.00 -0.03 -0.18 -0.04 7.44 7.19 2daqA1 TRP 25 HZ3 -0.19 -0.04 0.02 -0.04 7.13 6.87 2daqA1 TRP 25 HH2 0.03 -0.27 -0.14 -0.04 7.19 6.77 2daqA1 PRO 26 HA -0.26 0.10 0.78 -0.51 4.44 4.54 2daqA1 PRO 26 HB2 -0.17 0.05 0.04 -0.04 2.28 2.16 2daqA1 PRO 26 HB3 -1.27 0.06 0.11 -0.04 2.02 0.89 2daqA1 PRO 26 HG2 -0.16 -0.01 -0.15 -0.04 2.03 1.67 2daqA1 PRO 26 HG3 -0.10 0.04 0.01 -0.04 2.03 1.94 2daqA1 PRO 26 HD2 -1.07 0.07 0.19 -0.04 3.68 2.83 2daqA1 PRO 26 HD3 0.14 0.12 0.14 -0.04 3.65 4.00 2daqA1 ALA 27 H -0.21 0.87 0.51 -0.55 8.40 9.03 2daqA1 ALA 27 HA -1.40 0.00 0.66 -0.75 4.34 2.85 2daqA1 ALA 27 HB3 -0.49 0.03 -0.24 -0.04 1.41 0.67 2daqA1 GLU 28 H -0.51 0.45 0.28 -0.55 8.60 8.28 2daqA1 GLU 28 HA -0.01 0.26 1.19 -0.75 4.29 4.98 2daqA1 GLU 28 HB2 0.29 -0.01 -0.10 -0.04 2.09 2.24 2daqA1 GLU 28 HB3 0.20 -0.06 0.05 -0.04 1.99 2.14 2daqA1 GLU 28 HG2 0.06 0.15 -0.19 -0.04 2.34 2.32 2daqA1 GLU 28 HG3 0.12 -0.04 -0.35 -0.04 2.34 2.02 2daqA1 ILE 29 H -0.01 0.58 0.28 -0.55 8.25 8.55 2daqA1 ILE 29 HA 0.04 0.03 0.57 -0.75 4.18 4.07 2daqA1 ILE 29 HB -0.15 0.04 0.04 -0.04 1.89 1.78 2daqA1 ILE 29 HG12 -0.18 0.05 -0.09 -0.04 1.49 1.23 2daqA1 ILE 29 HG13 -0.04 -0.05 -0.03 -0.04 1.21 1.06 2daqA1 ILE 29 HG23 -0.41 0.07 -0.21 -0.04 0.93 0.34 2daqA1 ILE 29 HD13 -0.55 -0.00 -0.13 -0.04 0.88 0.15 2daqA1 CYS 30 H 0.04 0.83 0.57 -0.55 8.50 9.40 2daqA1 CYS 30 HA -0.01 0.07 1.01 -0.75 4.58 4.89 2daqA1 CYS 30 HB2 0.08 -0.05 -0.02 -0.04 2.97 2.93 2daqA1 CYS 30 HB3 -0.12 0.06 -0.06 -0.04 2.97 2.81 2daqA1 ASN 31 H -0.25 0.10 0.20 -0.55 8.53 8.03 2daqA1 ASN 31 HA -1.25 0.32 0.91 -0.75 4.76 3.99 2daqA1 ASN 31 HB2 -0.35 -0.11 0.08 -0.04 2.88 2.46 2daqA1 ASN 31 HB3 -0.68 0.05 0.15 -0.04 2.79 2.26 2daqA1 ASN 31 HD21 -0.38 0.02 0.02 -0.04 7.03 6.64 2daqA1 ASN 31 HD22 0.00 0.08 -0.05 -0.04 7.74 7.74 2daqA1 PRO 32 HA -0.11 0.12 0.49 -0.51 4.44 4.43 2daqA1 PRO 32 HB2 0.13 0.06 -0.01 -0.04 2.28 2.42 2daqA1 PRO 32 HB3 0.37 0.10 0.07 -0.04 2.02 2.52 2daqA1 PRO 32 HG2 0.06 0.04 0.06 -0.04 2.03 2.15 2daqA1 PRO 32 HG3 0.24 0.11 0.09 -0.04 2.03 2.43 2daqA1 PRO 32 HD2 -0.44 0.05 0.25 -0.04 3.68 3.49 2daqA1 PRO 32 HD3 -0.52 0.23 0.29 -0.04 3.65 3.61 2daqA1 ARG 33 H -0.19 0.05 -0.17 -0.55 8.46 7.60 2daqA1 ARG 33 HA -0.06 0.19 0.55 -0.75 4.34 4.27 2daqA1 ARG 33 HB2 -0.11 -0.04 -0.00 -0.04 1.90 1.70 2daqA1 ARG 33 HB3 -0.06 0.04 0.04 -0.04 1.80 1.78 2daqA1 ARG 33 HG2 -0.04 -0.07 -0.05 -0.04 1.67 1.47 2daqA1 ARG 33 HG3 -0.04 0.02 -0.00 -0.04 1.67 1.61 2daqA1 ARG 33 HD2 -0.02 0.00 0.00 -0.04 3.22 3.16 2daqA1 ARG 33 HD3 -0.02 0.05 -0.02 -0.04 3.22 3.19 2daqA1 SER 34 H -0.20 -0.03 -0.50 -0.55 8.46 7.19 2daqA1 SER 34 HA -0.13 0.16 0.64 -0.75 4.49 4.40 2daqA1 SER 34 HB2 -0.21 -0.16 0.13 -0.04 3.95 3.67 2daqA1 SER 34 HB3 -0.21 0.01 -0.00 -0.04 3.93 3.70 2daqA1 VAL 35 H -0.29 0.28 0.02 -0.55 8.24 7.70 2daqA1 VAL 35 HA -0.57 0.03 0.35 -0.75 4.13 3.19 2daqA1 VAL 35 HB -0.77 -0.03 0.07 -0.04 2.12 1.34 2daqA1 VAL 35 HG13 -0.59 0.01 -0.05 -0.04 0.97 0.29 2daqA1 VAL 35 HG23 -0.19 0.01 -0.12 -0.04 0.95 0.61 2daqA1 PRO 36 HA -0.07 0.22 0.52 -0.51 4.44 4.60 2daqA1 PRO 36 HB2 -0.02 -0.14 0.06 -0.04 2.28 2.15 2daqA1 PRO 36 HB3 -0.04 0.12 0.13 -0.04 2.02 2.18 2daqA1 PRO 36 HG2 0.01 -0.03 0.07 -0.04 2.03 2.04 2daqA1 PRO 36 HG3 0.01 0.11 0.08 -0.04 2.03 2.19 2daqA1 PRO 36 HD2 -0.46 0.03 0.18 -0.04 3.68 3.40 2daqA1 PRO 36 HD3 -0.40 0.18 0.19 -0.04 3.65 3.58 2daqA1 LEU 37 H -0.02 0.20 0.16 -0.55 8.37 8.16 2daqA1 LEU 37 HA 0.01 0.13 0.35 -0.75 4.35 4.08 2daqA1 LEU 37 HB2 -0.00 -0.02 0.15 -0.04 1.64 1.73 2daqA1 LEU 37 HB3 0.01 0.04 -0.04 -0.04 1.64 1.60 2daqA1 LEU 37 HG -0.00 0.02 0.03 -0.04 1.64 1.64 2daqA1 LEU 37 HD13 0.00 0.00 -0.00 -0.04 0.93 0.89 2daqA1 LEU 37 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 2daqA1 ASN 38 H 0.01 0.04 -0.33 -0.55 8.53 7.71 2daqA1 ASN 38 HA 0.03 0.05 0.25 -0.75 4.76 4.34 2daqA1 ASN 38 HB2 0.04 -0.06 0.00 -0.04 2.88 2.81 2daqA1 ASN 38 HB3 0.05 0.07 -0.09 -0.04 2.79 2.78 2daqA1 ASN 38 HD21 0.04 0.03 -0.00 -0.04 7.03 7.05 2daqA1 ASN 38 HD22 0.03 0.01 0.01 -0.04 7.74 7.74 2daqA1 ILE 39 H 0.03 0.35 -0.40 -0.55 8.25 7.68 2daqA1 ILE 39 HA 0.18 0.08 0.51 -0.75 4.18 4.20 2daqA1 ILE 39 HB -0.04 0.08 0.01 -0.04 1.89 1.89 2daqA1 ILE 39 HG12 -0.03 -0.01 0.03 -0.04 1.49 1.44 2daqA1 ILE 39 HG13 -0.09 -0.07 0.01 -0.04 1.21 1.02 2daqA1 ILE 39 HG23 0.09 0.01 -0.21 -0.04 0.93 0.78 2daqA1 ILE 39 HD13 0.14 0.02 -0.14 -0.04 0.88 0.85 2daqA1 GLN 40 H 0.10 0.33 -0.06 -0.55 8.47 8.29 2daqA1 GLN 40 HA 0.41 -0.00 0.27 -0.75 4.36 4.29 2daqA1 GLN 40 HB2 0.05 -0.09 0.11 -0.04 2.15 2.18 2daqA1 GLN 40 HB3 0.07 -0.02 -0.03 -0.04 2.02 1.99 2daqA1 GLN 40 HG2 0.13 -0.05 0.03 -0.04 2.40 2.47 2daqA1 GLN 40 HG3 0.03 0.04 -0.25 -0.04 2.39 2.17 2daqA1 GLN 40 HE21 -0.04 0.25 -0.19 -0.04 6.97 6.94 2daqA1 GLN 40 HE22 -0.03 -0.13 -0.03 -0.04 7.69 7.47 2daqA1 GLY 41 H 0.05 0.84 -0.23 -0.55 8.43 8.55 2daqA1 GLY 41 HA2 -0.02 -0.09 0.25 -0.51 4.01 3.64 2daqA1 GLY 41 HA3 0.01 -0.05 0.18 -0.51 4.01 3.64 2daqA1 LEU 42 H 0.10 0.60 -0.52 -0.55 8.37 8.00 2daqA1 LEU 42 HA -0.02 -0.18 0.40 -0.75 4.35 3.79 2daqA1 LEU 42 HB2 0.21 0.04 0.08 -0.04 1.64 1.93 2daqA1 LEU 42 HB3 0.11 -0.10 0.07 -0.04 1.64 1.69 2daqA1 LEU 42 HG 0.19 0.17 0.25 -0.04 1.64 2.21 2daqA1 LEU 42 HD13 0.42 -0.07 0.00 -0.04 0.93 1.24 2daqA1 LEU 42 HD23 0.13 -0.05 0.05 -0.04 0.89 0.98 2daqA1 LYS 43 H -0.11 -0.05 0.22 -0.55 8.42 7.93 2daqA1 LYS 43 HA -0.21 0.16 0.53 -0.75 4.32 4.05 2daqA1 LYS 43 HB2 -0.08 -0.02 0.19 -0.04 1.87 1.92 2daqA1 LYS 43 HB3 -0.08 0.01 0.17 -0.04 1.79 1.86 2daqA1 LYS 43 HG2 -0.06 -0.04 0.03 -0.04 1.46 1.35 2daqA1 LYS 43 HG3 -0.08 -0.04 -0.12 -0.04 1.46 1.18 2daqA1 LYS 43 HD2 -0.08 0.11 0.04 -0.04 1.69 1.71 2daqA1 LYS 43 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.53 2daqA1 LYS 43 HE2 -0.06 -0.02 -0.35 -0.04 2.99 2.52 2daqA1 LYS 43 HE3 -0.08 -0.03 -0.20 -0.04 2.99 2.65 2daqA1 HIS 44 H -0.05 0.27 0.21 -0.55 8.41 8.30 2daqA1 HIS 44 HA -0.16 0.07 0.40 -0.75 4.63 4.18 2daqA1 HIS 44 HB2 -0.16 -0.08 0.02 -0.04 3.26 3.01 2daqA1 HIS 44 HB3 -0.77 0.21 -0.50 -0.04 3.20 2.10 2daqA1 HIS 44 HD2 0.08 0.08 -0.26 -0.04 6.97 6.83 2daqA1 HIS 44 HE1 -0.07 -0.02 -0.13 -0.04 7.75 7.48 2daqA1 ASP 45 H -0.39 0.06 0.04 -0.55 8.40 7.56 2daqA1 ASP 45 HA -0.37 0.26 1.04 -0.75 4.63 4.81 2daqA1 ASP 45 HB2 -0.15 -0.10 0.21 -0.04 2.71 2.64 2daqA1 ASP 45 HB3 -0.15 0.03 0.06 -0.04 2.70 2.60 2daqA1 LEU 46 H -0.16 0.19 0.23 -0.55 8.37 8.08 2daqA1 LEU 46 HA -0.01 0.16 0.52 -0.75 4.35 4.26 2daqA1 LEU 46 HB2 -0.07 -0.05 -0.25 -0.04 1.64 1.23 2daqA1 LEU 46 HB3 -0.00 -0.00 -0.03 -0.04 1.64 1.56 2daqA1 LEU 46 HG -0.03 0.23 0.24 -0.04 1.64 2.04 2daqA1 LEU 46 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.85 2daqA1 LEU 46 HD23 0.05 -0.04 0.06 -0.04 0.89 0.93 2daqA1 GLY 47 H 0.16 0.23 0.05 -0.55 8.43 8.33 2daqA1 GLY 47 HA2 0.14 0.07 0.37 -0.51 4.01 4.07 2daqA1 GLY 47 HA3 0.08 0.04 0.50 -0.51 4.01 4.12 2daqA1 ASP 48 H 0.10 0.47 -0.36 -0.55 8.40 8.06 2daqA1 ASP 48 HA -0.19 0.12 0.02 -0.75 4.63 3.82 2daqA1 ASP 48 HB2 0.34 -0.11 -0.09 -0.04 2.71 2.80 2daqA1 ASP 48 HB3 0.30 0.05 -0.38 -0.04 2.70 2.64 2daqA1 PHE 49 H -0.79 0.32 0.21 -0.55 8.34 7.53 2daqA1 PHE 49 HA 0.26 0.20 0.91 -0.75 4.62 5.23 2daqA1 PHE 49 HB2 0.11 0.11 0.06 -0.04 3.15 3.38 2daqA1 PHE 49 HB3 0.12 0.04 0.01 -0.04 3.06 3.20 2daqA1 PHE 49 HD2 0.03 0.06 -0.19 -0.04 7.28 7.14 2daqA1 PHE 49 HE2 0.05 -0.11 -0.05 -0.04 7.38 7.22 2daqA1 PHE 49 HZ 0.06 -0.14 -0.00 -0.04 7.32 7.19 2daqA1 PRO 50 HA -0.74 0.31 0.60 -0.51 4.44 4.10 2daqA1 PRO 50 HB2 -0.43 -0.06 -0.22 -0.04 2.28 1.53 2daqA1 PRO 50 HB3 -1.20 0.05 -0.11 -0.04 2.02 0.72 2daqA1 PRO 50 HG2 -0.34 -0.05 -0.44 -0.04 2.03 1.16 2daqA1 PRO 50 HG3 -0.68 0.02 -0.14 -0.04 2.03 1.19 2daqA1 PRO 50 HD2 0.16 0.16 0.23 -0.04 3.68 4.20 2daqA1 PRO 50 HD3 -0.50 0.16 0.18 -0.04 3.65 3.45 2daqA1 VAL 51 H 0.01 0.46 0.43 -0.55 8.24 8.59 2daqA1 VAL 51 HA 0.12 0.03 1.02 -0.75 4.13 4.55 2daqA1 VAL 51 HB 0.12 -0.03 -0.20 -0.04 2.12 1.97 2daqA1 VAL 51 HG13 0.41 0.08 -0.29 -0.04 0.97 1.13 2daqA1 VAL 51 HG23 0.36 0.01 -0.08 -0.04 0.95 1.19 2daqA1 PHE 52 H 0.16 0.63 0.25 -0.55 8.34 8.83 2daqA1 PHE 52 HA -0.03 0.22 0.83 -0.75 4.62 4.90 2daqA1 PHE 52 HB2 0.16 -0.01 -0.02 -0.04 3.15 3.25 2daqA1 PHE 52 HB3 -0.06 0.02 0.16 -0.04 3.06 3.14 2daqA1 PHE 52 HD2 -0.43 -0.01 -0.20 -0.04 7.28 6.60 2daqA1 PHE 52 HE2 -0.12 0.03 -0.20 -0.04 7.38 7.05 2daqA1 PHE 52 HZ -0.18 0.05 -0.09 -0.04 7.32 7.06 2daqA1 PHE 53 H -0.12 0.65 0.31 -0.55 8.34 8.61 2daqA1 PHE 53 HA -0.30 0.14 0.77 -0.75 4.62 4.48 2daqA1 PHE 53 HB2 -0.25 -0.03 0.31 -0.04 3.15 3.14 2daqA1 PHE 53 HB3 -0.21 0.02 0.08 -0.04 3.06 2.91 2daqA1 PHE 53 HD2 -0.16 -0.01 -0.12 -0.04 7.28 6.95 2daqA1 PHE 53 HE2 0.01 0.00 -0.15 -0.04 7.38 7.21 2daqA1 PHE 53 HZ -0.01 0.02 -0.13 -0.04 7.32 7.16 2daqA1 PHE 54 H -0.40 0.34 0.30 -0.55 8.34 8.03 2daqA1 PHE 54 HA -0.03 0.06 0.34 -0.75 4.62 4.24 2daqA1 PHE 54 HB2 0.01 0.09 0.09 -0.04 3.15 3.29 2daqA1 PHE 54 HB3 0.05 -0.04 0.22 -0.04 3.06 3.25 2daqA1 PHE 54 HD2 -0.04 -0.02 -0.21 -0.04 7.28 6.97 2daqA1 PHE 54 HE2 -0.03 0.05 -0.10 -0.04 7.38 7.26 2daqA1 PHE 54 HZ -0.04 0.03 -0.11 -0.04 7.32 7.16 2daqA1 GLY 55 H 0.47 0.18 0.05 -0.55 8.43 8.58 2daqA1 GLY 55 HA2 0.22 0.02 0.27 -0.51 4.01 4.00 2daqA1 GLY 55 HA3 0.50 0.07 0.39 -0.51 4.01 4.46 2daqA1 SER 56 H 0.13 0.72 -0.19 -0.55 8.46 8.57 2daqA1 SER 56 HA -0.23 0.08 0.56 -0.75 4.49 4.14 2daqA1 SER 56 HB2 -0.29 -0.04 0.05 -0.04 3.95 3.63 2daqA1 SER 56 HB3 -0.17 -0.00 -0.01 -0.04 3.93 3.72 2daqA1 HIS 57 H -0.18 0.70 0.05 -0.55 8.41 8.44 2daqA1 HIS 57 HA -0.98 -0.00 0.26 -0.75 4.63 3.15 2daqA1 HIS 57 HB2 0.06 0.21 0.42 -0.04 3.26 3.90 2daqA1 HIS 57 HB3 0.37 -0.07 0.06 -0.04 3.20 3.52 2daqA1 HIS 57 HD2 -0.01 -0.05 -0.25 -0.04 6.97 6.62 2daqA1 HIS 57 HE1 0.11 -0.04 -0.05 -0.04 7.75 7.73 2daqA1 ASP 58 H -0.46 0.17 0.23 -0.55 8.40 7.79 2daqA1 ASP 58 HA -0.39 0.18 0.81 -0.75 4.63 4.48 2daqA1 ASP 58 HB2 -0.47 -0.03 -0.05 -0.04 2.71 2.12 2daqA1 ASP 58 HB3 -0.49 0.07 0.03 -0.04 2.70 2.27 2daqA1 TYR 59 H -0.41 0.15 0.16 -0.55 8.29 7.64 2daqA1 TYR 59 HA -0.17 0.42 0.96 -0.75 4.56 5.03 2daqA1 TYR 59 HB2 -0.17 -0.00 0.07 -0.04 3.06 2.92 2daqA1 TYR 59 HB3 -0.17 0.02 -0.00 -0.04 2.98 2.78 2daqA1 TYR 59 HD2 0.01 0.02 -0.12 -0.04 7.15 7.02 2daqA1 TYR 59 HE2 -0.16 0.01 -0.07 -0.04 6.85 6.60 2daqA1 TYR 60 H 0.02 0.35 0.39 -0.55 8.29 8.49 2daqA1 TYR 60 HA 0.08 0.14 0.59 -0.75 4.56 4.62 2daqA1 TYR 60 HB2 -0.02 -0.01 -0.10 -0.04 3.06 2.88 2daqA1 TYR 60 HB3 -0.03 0.02 -0.03 -0.04 2.98 2.90 2daqA1 TYR 60 HD2 -0.88 -0.02 -0.03 -0.04 7.15 6.18 2daqA1 TYR 60 HE2 -0.53 -0.04 -0.07 -0.04 6.85 6.17 2daqA1 TRP 61 H 0.44 0.21 0.08 -0.55 7.97 8.15 2daqA1 TRP 61 HA 0.13 0.33 0.76 -0.75 4.62 5.09 2daqA1 TRP 61 HB2 0.07 0.02 0.09 -0.04 3.23 3.37 2daqA1 TRP 61 HB3 0.07 -0.05 -0.18 -0.04 3.23 3.04 2daqA1 TRP 61 HD1 0.08 -0.09 -0.12 -0.04 7.22 7.05 2daqA1 TRP 61 HE1 0.01 0.14 -0.32 -0.04 10.20 10.00 2daqA1 TRP 61 HE3 0.08 0.03 -0.60 -0.04 7.59 7.07 2daqA1 TRP 61 HZ2 -0.04 -0.05 -0.12 -0.04 7.44 7.19 2daqA1 TRP 61 HZ3 -0.01 0.06 0.01 -0.04 7.13 7.15 2daqA1 TRP 61 HH2 -0.05 -0.08 -0.03 -0.04 7.19 6.99 2daqA1 VAL 62 H 0.08 0.52 0.18 -0.55 8.24 8.47 2daqA1 VAL 62 HA 0.03 0.12 0.96 -0.75 4.13 4.49 2daqA1 VAL 62 HB 0.16 -0.00 0.02 -0.04 2.12 2.26 2daqA1 VAL 62 HG13 0.18 -0.01 -0.35 -0.04 0.97 0.74 2daqA1 VAL 62 HG23 0.15 0.02 -0.01 -0.04 0.95 1.07 2daqA1 HIS 63 H -0.06 0.11 0.13 -0.55 8.41 8.05 2daqA1 HIS 63 HA -0.16 0.00 0.36 -0.75 4.63 4.07 2daqA1 HIS 63 HB2 -0.04 0.01 0.22 -0.04 3.26 3.41 2daqA1 HIS 63 HB3 -0.03 0.01 0.19 -0.04 3.20 3.33 2daqA1 HIS 63 HD2 -0.02 -0.11 -0.09 -0.04 6.97 6.71 2daqA1 HIS 63 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.71 2daqA1 GLN 64 H -0.02 0.15 0.19 -0.55 8.47 8.24 2daqA1 GLN 64 HA 0.05 0.22 0.98 -0.75 4.36 4.86 2daqA1 GLN 64 HB2 0.27 -0.04 0.14 -0.04 2.15 2.47 2daqA1 GLN 64 HB3 0.16 0.09 0.01 -0.04 2.02 2.24 2daqA1 GLN 64 HG2 0.03 -0.03 0.08 -0.04 2.40 2.43 2daqA1 GLN 64 HG3 0.04 0.04 -0.26 -0.04 2.39 2.16 2daqA1 GLN 64 HE21 0.04 -0.00 0.02 -0.04 6.97 6.98 2daqA1 GLN 64 HE22 0.04 0.04 0.02 -0.04 7.69 7.75 2daqA1 GLY 65 H 0.08 0.18 0.17 -0.55 8.43 8.31 2daqA1 GLY 65 HA2 -0.03 0.07 0.38 -0.51 4.01 3.92 2daqA1 GLY 65 HA3 -0.06 0.20 0.77 -0.51 4.01 4.41 2daqA1 ARG 66 H -0.05 0.08 -0.40 -0.55 8.46 7.54 2daqA1 ARG 66 HA 0.11 0.19 0.60 -0.75 4.34 4.48 2daqA1 ARG 66 HB2 0.01 0.04 -0.09 -0.04 1.90 1.81 2daqA1 ARG 66 HB3 0.07 -0.01 0.02 -0.04 1.80 1.84 2daqA1 ARG 66 HG2 -0.09 0.04 -0.13 -0.04 1.67 1.45 2daqA1 ARG 66 HG3 -0.70 -0.01 -0.15 -0.04 1.67 0.77 2daqA1 ARG 66 HD2 0.39 0.00 -0.04 -0.04 3.22 3.53 2daqA1 ARG 66 HD3 0.07 0.00 -0.02 -0.04 3.22 3.22 2daqA1 VAL 67 H 0.16 -0.13 -0.09 -0.55 8.24 7.62 2daqA1 VAL 67 HA 0.46 0.39 0.96 -0.75 4.13 5.19 2daqA1 VAL 67 HB 0.28 0.16 0.07 -0.04 2.12 2.59 2daqA1 VAL 67 HG13 0.25 -0.03 -0.09 -0.04 0.97 1.06 2daqA1 VAL 67 HG23 0.23 -0.04 -0.15 -0.04 0.95 0.94 2daqA1 PHE 68 H 0.66 0.16 0.28 -0.55 8.34 8.89 2daqA1 PHE 68 HA 0.19 0.26 0.92 -0.75 4.62 5.23 2daqA1 PHE 68 HB2 0.25 -0.06 0.04 -0.04 3.15 3.33 2daqA1 PHE 68 HB3 0.21 0.10 -0.12 -0.04 3.06 3.21 2daqA1 PHE 68 HD2 0.14 0.03 -0.17 -0.04 7.28 7.24 2daqA1 PHE 68 HE2 0.05 -0.00 -0.06 -0.04 7.38 7.32 2daqA1 PHE 68 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.22 2daqA1 PRO 69 HA 0.24 0.17 0.66 -0.51 4.44 4.99 2daqA1 PRO 69 HB2 0.17 0.05 -0.05 -0.04 2.28 2.41 2daqA1 PRO 69 HB3 0.14 0.04 0.06 -0.04 2.02 2.22 2daqA1 PRO 69 HG2 0.15 0.02 0.08 -0.04 2.03 2.24 2daqA1 PRO 69 HG3 0.06 0.04 0.06 -0.04 2.03 2.15 2daqA1 PRO 69 HD2 0.34 0.09 0.18 -0.04 3.68 4.25 2daqA1 PRO 69 HD3 -0.07 0.16 0.22 -0.04 3.65 3.92 2daqA1 TYR 70 H 0.30 0.42 0.20 -0.55 8.29 8.66 2daqA1 TYR 70 HA 0.32 0.02 0.52 -0.75 4.56 4.67 2daqA1 TYR 70 HB2 -0.43 -0.04 -0.13 -0.04 3.06 2.41 2daqA1 TYR 70 HB3 -0.05 0.05 -0.00 -0.04 2.98 2.94 2daqA1 TYR 70 HD2 -0.80 -0.09 -0.14 -0.04 7.15 6.08 2daqA1 TYR 70 HE2 -0.68 -0.09 -0.07 -0.04 6.85 5.96 2daqA1 VAL 71 H -0.16 0.11 0.13 -0.55 8.24 7.77 2daqA1 VAL 71 HA -0.08 0.13 0.61 -0.75 4.13 4.04 2daqA1 VAL 71 HB -0.12 0.05 -0.11 -0.04 2.12 1.90 2daqA1 VAL 71 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 2daqA1 VAL 71 HG23 0.04 0.02 -0.13 -0.04 0.95 0.84 2daqA1 GLU 72 H -0.10 0.01 0.10 -0.55 8.60 8.06 2daqA1 GLU 72 HA -0.38 0.27 1.00 -0.75 4.29 4.43 2daqA1 GLU 72 HB2 0.04 0.06 0.03 -0.04 2.09 2.17 2daqA1 GLU 72 HB3 0.10 -0.06 0.11 -0.04 1.99 2.09 2daqA1 GLU 72 HG2 -0.08 0.04 0.04 -0.04 2.34 2.30 2daqA1 GLU 72 HG3 0.39 0.04 -0.03 -0.04 2.34 2.71 2daqA1 GLY 73 H -0.01 0.07 0.10 -0.55 8.43 8.05 2daqA1 GLY 73 HA2 -0.02 0.11 0.51 -0.51 4.01 4.11 2daqA1 GLY 73 HA3 0.00 0.02 0.40 -0.51 4.01 3.92 2daqA1 ASP 74 H -0.07 0.70 -0.23 -0.55 8.40 8.25 2daqA1 ASP 74 HA -0.04 -0.03 0.23 -0.75 4.63 4.04 2daqA1 ASP 74 HB2 -0.04 -0.03 -0.57 -0.04 2.71 2.03 2daqA1 ASP 74 HB3 -0.04 0.01 -0.18 -0.04 2.70 2.45 2daqA1 LYS 75 H -0.04 0.09 -0.05 -0.55 8.42 7.87 2daqA1 LYS 75 HA -0.03 0.15 0.38 -0.75 4.32 4.08 2daqA1 LYS 75 HB2 -0.03 0.05 -0.45 -0.04 1.87 1.39 2daqA1 LYS 75 HB3 -0.00 -0.16 -0.07 -0.04 1.79 1.51 2daqA1 LYS 75 HG2 0.08 -0.17 -0.04 -0.04 1.46 1.29 2daqA1 LYS 75 HG3 -0.00 0.15 0.13 -0.04 1.46 1.70 2daqA1 LYS 75 HD2 -0.01 0.07 -0.01 -0.04 1.69 1.70 2daqA1 LYS 75 HD3 0.03 0.03 -0.04 -0.04 1.68 1.67 2daqA1 LYS 75 HE2 0.34 -0.07 0.03 -0.04 2.99 3.24 2daqA1 LYS 75 HE3 0.17 0.07 0.03 -0.04 2.99 3.22 2daqA1 SER 76 H -0.04 0.12 0.06 -0.55 8.46 8.06 2daqA1 SER 76 HA -0.08 0.05 0.35 -0.75 4.49 4.05 2daqA1 SER 76 HB2 -0.09 0.08 -0.15 -0.04 3.95 3.75 2daqA1 SER 76 HB3 -0.17 0.06 0.17 -0.04 3.93 3.94 2daqA1 PHE 77 H -0.00 0.00 -0.18 -0.55 8.34 7.60 2daqA1 PHE 77 HA -0.13 0.07 0.38 -0.75 4.62 4.19 2daqA1 PHE 77 HB2 -0.21 0.24 -0.65 -0.04 3.15 2.48 2daqA1 PHE 77 HB3 -0.25 -0.06 -0.12 -0.04 3.06 2.59 2daqA1 PHE 77 HD2 -0.23 0.02 0.04 -0.04 7.28 7.07 2daqA1 PHE 77 HE2 -0.23 -0.04 0.03 -0.04 7.38 7.10 2daqA1 PHE 77 HZ -0.23 -0.04 0.02 -0.04 7.32 7.03 2daqA1 ALA 78 H 0.06 0.17 -0.13 -0.55 8.40 7.96 2daqA1 ALA 78 HA -0.04 0.21 0.89 -0.75 4.34 4.65 2daqA1 ALA 78 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 2daqA1 GLU 79 H -0.03 0.31 -0.22 -0.55 8.60 8.11 2daqA1 GLU 79 HA -0.04 -0.03 0.27 -0.75 4.29 3.73 2daqA1 GLU 79 HB2 -0.01 -0.11 -0.44 -0.04 2.09 1.49 2daqA1 GLU 79 HB3 -0.02 -0.01 -0.09 -0.04 1.99 1.83 2daqA1 GLU 79 HG2 -0.03 0.00 0.24 -0.04 2.34 2.51 2daqA1 GLU 79 HG3 0.00 0.05 0.12 -0.04 2.34 2.47 2daqA1 GLY 80 H -0.03 0.05 -0.03 -0.55 8.43 7.87 2daqA1 GLY 80 HA2 -0.03 -0.02 0.34 -0.51 4.01 3.80 2daqA1 GLY 80 HA3 -0.04 0.24 0.88 -0.51 4.01 4.58 2daqA1 GLN 81 H -0.02 0.07 0.10 -0.55 8.47 8.08 2daqA1 GLN 81 HA -0.02 -0.01 0.41 -0.75 4.36 3.99 2daqA1 GLN 81 HB2 -0.03 0.07 -0.34 -0.04 2.15 1.81 2daqA1 GLN 81 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 2daqA1 GLN 81 HG2 -0.01 0.01 0.03 -0.04 2.40 2.38 2daqA1 GLN 81 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.31 2daqA1 GLN 81 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.90 2daqA1 GLN 81 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 2daqA1 THR 82 H -0.02 0.20 0.12 -0.55 8.28 8.03 2daqA1 THR 82 HA -0.02 0.22 0.81 -0.75 4.39 4.65 2daqA1 THR 82 HB -0.04 0.14 -0.18 -0.04 4.32 4.19 2daqA1 THR 82 HG23 -0.04 -0.02 -0.04 -0.04 1.22 1.09 2daqA1 SER 83 H -0.00 0.22 0.04 -0.55 8.46 8.17 2daqA1 SER 83 HA 0.00 0.22 0.87 -0.75 4.49 4.83 2daqA1 SER 83 HB2 0.00 -0.02 -0.04 -0.04 3.95 3.85 2daqA1 SER 83 HB3 0.01 0.06 0.19 -0.04 3.93 4.14 2daqA1 ILE 84 H 0.00 -0.01 -0.12 -0.55 8.25 7.57 2daqA1 ILE 84 HA 0.04 0.23 0.70 -0.75 4.18 4.40 2daqA1 ILE 84 HB 0.01 -0.12 0.12 -0.04 1.89 1.86 2daqA1 ILE 84 HG12 0.07 0.07 -0.01 -0.04 1.49 1.57 2daqA1 ILE 84 HG13 0.03 0.00 -0.10 -0.04 1.21 1.10 2daqA1 ILE 84 HG23 0.10 -0.01 -0.21 -0.04 0.93 0.76 2daqA1 ILE 84 HD13 0.01 -0.00 0.01 -0.04 0.88 0.85 2daqA1 ASN 85 H 0.02 -0.04 0.03 -0.55 8.53 7.99 2daqA1 ASN 85 HA 0.03 -0.05 0.38 -0.75 4.76 4.36 2daqA1 ASN 85 HB2 0.03 -0.04 -0.30 -0.04 2.88 2.52 2daqA1 ASN 85 HB3 0.04 0.29 0.35 -0.04 2.79 3.42 2daqA1 ASN 85 HD21 0.04 0.06 0.02 -0.04 7.03 7.11 2daqA1 ASN 85 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 2daqA1 LYS 86 H 0.08 0.11 0.19 -0.55 8.42 8.25 2daqA1 LYS 86 HA 0.11 0.26 0.52 -0.75 4.32 4.45 2daqA1 LYS 86 HB2 0.14 0.14 -0.45 -0.04 1.87 1.65 2daqA1 LYS 86 HB3 0.25 -0.15 -0.02 -0.04 1.79 1.82 2daqA1 LYS 86 HG2 0.20 -0.06 0.11 -0.04 1.46 1.66 2daqA1 LYS 86 HG3 0.13 0.05 0.20 -0.04 1.46 1.80 2daqA1 LYS 86 HD2 0.10 0.17 -0.00 -0.04 1.69 1.92 2daqA1 LYS 86 HD3 0.14 -0.03 -0.01 -0.04 1.68 1.75 2daqA1 LYS 86 HE2 0.09 -0.01 0.03 -0.04 2.99 3.05 2daqA1 LYS 86 HE3 0.08 -0.01 0.06 -0.04 2.99 3.08 2daqA1 THR 87 H 0.21 0.27 0.14 -0.55 8.28 8.36 2daqA1 THR 87 HA 0.20 0.11 0.38 -0.75 4.39 4.32 2daqA1 THR 87 HB 0.43 -0.00 0.10 -0.04 4.32 4.80 2daqA1 THR 87 HG23 0.28 0.03 -0.12 -0.04 1.22 1.37 2daqA1 PHE 88 H 0.48 0.09 -0.31 -0.55 8.34 8.05 2daqA1 PHE 88 HA -1.47 0.13 0.35 -0.75 4.62 2.87 2daqA1 PHE 88 HB2 0.07 0.04 0.08 -0.04 3.15 3.30 2daqA1 PHE 88 HB3 -0.07 -0.14 0.07 -0.04 3.06 2.88 2daqA1 PHE 88 HD2 -0.27 -0.08 -0.01 -0.04 7.28 6.88 2daqA1 PHE 88 HE2 0.06 -0.01 0.01 -0.04 7.38 7.40 2daqA1 PHE 88 HZ 0.18 -0.01 -0.09 -0.04 7.32 7.36 2daqA1 LYS 89 H 0.09 0.09 -0.08 -0.55 8.42 7.98 2daqA1 LYS 89 HA -0.08 0.05 0.39 -0.75 4.32 3.93 2daqA1 LYS 89 HB2 0.02 -0.15 0.22 -0.04 1.87 1.91 2daqA1 LYS 89 HB3 0.01 0.10 0.03 -0.04 1.79 1.90 2daqA1 LYS 89 HG2 -0.06 0.04 0.08 -0.04 1.46 1.48 2daqA1 LYS 89 HG3 -0.08 -0.05 0.06 -0.04 1.46 1.35 2daqA1 LYS 89 HD2 -0.02 -0.07 0.03 -0.04 1.69 1.59 2daqA1 LYS 89 HD3 -0.00 0.05 0.01 -0.04 1.68 1.70 2daqA1 LYS 89 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 2daqA1 LYS 89 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 2daqA1 LYS 90 H 0.08 0.30 -0.24 -0.55 8.42 8.01 2daqA1 LYS 90 HA 0.05 0.01 0.42 -0.75 4.32 4.03 2daqA1 LYS 90 HB2 0.09 -0.04 0.11 -0.04 1.87 1.99 2daqA1 LYS 90 HB3 0.14 0.19 0.22 -0.04 1.79 2.30 2daqA1 LYS 90 HG2 0.18 -0.01 -0.02 -0.04 1.46 1.57 2daqA1 LYS 90 HG3 0.11 -0.06 0.12 -0.04 1.46 1.59 2daqA1 LYS 90 HD2 0.09 -0.02 0.03 -0.04 1.69 1.74 2daqA1 LYS 90 HD3 0.10 0.01 0.04 -0.04 1.68 1.79 2daqA1 LYS 90 HE2 0.18 0.10 0.03 -0.04 2.99 3.25 2daqA1 LYS 90 HE3 0.21 -0.04 0.02 -0.04 2.99 3.14 2daqA1 ALA 91 H 0.04 0.58 -0.11 -0.55 8.40 8.37 2daqA1 ALA 91 HA 0.15 -0.16 0.49 -0.75 4.34 4.06 2daqA1 ALA 91 HB3 -0.13 -0.00 -0.15 -0.04 1.41 1.08 2daqA1 LEU 92 H -0.05 0.68 0.08 -0.55 8.37 8.53 2daqA1 LEU 92 HA -0.10 0.01 0.40 -0.75 4.35 3.91 2daqA1 LEU 92 HB2 -0.07 0.06 0.22 -0.04 1.64 1.81 2daqA1 LEU 92 HB3 -0.03 0.02 0.04 -0.04 1.64 1.63 2daqA1 LEU 92 HG 0.08 0.03 -0.03 -0.04 1.64 1.67 2daqA1 LEU 92 HD13 -0.43 -0.05 -0.13 -0.04 0.93 0.28 2daqA1 LEU 92 HD23 0.23 0.02 0.02 -0.04 0.89 1.12 2daqA1 GLU 93 H -0.05 0.71 -0.07 -0.55 8.60 8.64 2daqA1 GLU 93 HA -0.06 0.03 0.41 -0.75 4.29 3.91 2daqA1 GLU 93 HB2 -0.02 0.10 0.17 -0.04 2.09 2.30 2daqA1 GLU 93 HB3 -0.03 -0.03 0.05 -0.04 1.99 1.94 2daqA1 GLU 93 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.26 2daqA1 GLU 93 HG3 -0.01 0.17 -0.02 -0.04 2.34 2.44 2daqA1 GLU 94 H -0.10 0.55 -0.05 -0.55 8.60 8.45 2daqA1 GLU 94 HA -0.15 -0.00 0.43 -0.75 4.29 3.81 2daqA1 GLU 94 HB2 -0.07 0.07 0.31 -0.04 2.09 2.36 2daqA1 GLU 94 HB3 -0.24 -0.04 0.02 -0.04 1.99 1.69 2daqA1 GLU 94 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.35 2daqA1 GLU 94 HG3 0.11 0.07 0.10 -0.04 2.34 2.58 2daqA1 ALA 95 H -0.65 0.95 0.01 -0.55 8.40 8.16 2daqA1 ALA 95 HA -2.01 -0.07 0.31 -0.75 4.34 1.82 2daqA1 ALA 95 HB3 -0.45 0.05 0.06 -0.04 1.41 1.02 2daqA1 ALA 96 H -0.31 0.45 -0.44 -0.55 8.40 7.55 2daqA1 ALA 96 HA -0.20 0.02 0.45 -0.75 4.34 3.85 2daqA1 ALA 96 HB3 -0.04 0.03 0.15 -0.04 1.41 1.51 2daqA1 LYS 97 H -0.13 0.65 0.14 -0.55 8.42 8.52 2daqA1 LYS 97 HA -0.02 -0.01 0.36 -0.75 4.32 3.89 2daqA1 LYS 97 HB2 -0.09 0.09 0.21 -0.04 1.87 2.04 2daqA1 LYS 97 HB3 -0.07 -0.03 0.12 -0.04 1.79 1.77 2daqA1 LYS 97 HG2 -0.03 -0.01 0.00 -0.04 1.46 1.39 2daqA1 LYS 97 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.45 2daqA1 LYS 97 HD2 -0.03 0.00 0.02 -0.04 1.69 1.64 2daqA1 LYS 97 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.57 2daqA1 LYS 97 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2daqA1 LYS 97 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 2daqA1 ARG 98 H -0.17 0.58 -0.05 -0.55 8.46 8.26 2daqA1 ARG 98 HA -0.02 -0.02 0.35 -0.75 4.34 3.89 2daqA1 ARG 98 HB2 -0.14 0.15 0.10 -0.04 1.90 1.97 2daqA1 ARG 98 HB3 0.07 -0.03 -0.04 -0.04 1.80 1.75 2daqA1 ARG 98 HG2 -0.08 0.06 0.02 -0.04 1.67 1.63 2daqA1 ARG 98 HG3 0.27 -0.05 -0.06 -0.04 1.67 1.79 2daqA1 ARG 98 HD2 0.06 0.00 0.00 -0.04 3.22 3.24 2daqA1 ARG 98 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 2daqA1 PHE 99 H -0.00 0.51 -0.11 -0.55 8.34 8.19 2daqA1 PHE 99 HA -0.04 -0.08 0.39 -0.75 4.62 4.14 2daqA1 PHE 99 HB2 -0.28 0.07 0.22 -0.04 3.15 3.11 2daqA1 PHE 99 HB3 -0.07 0.22 0.19 -0.04 3.06 3.36 2daqA1 PHE 99 HD2 0.07 -0.03 -0.04 -0.04 7.28 7.24 2daqA1 PHE 99 HE2 0.14 0.00 0.02 -0.04 7.38 7.50 2daqA1 PHE 99 HZ 0.10 -0.09 0.01 -0.04 7.32 7.31 2daqA1 GLN 100 H 0.09 0.61 -0.29 -0.55 8.47 8.34 2daqA1 GLN 100 HA 0.02 -0.00 0.56 -0.75 4.36 4.19 2daqA1 GLN 100 HB2 0.02 0.06 0.11 -0.04 2.15 2.31 2daqA1 GLN 100 HB3 0.04 -0.10 0.07 -0.04 2.02 1.99 2daqA1 GLN 100 HG2 0.22 0.01 -0.03 -0.04 2.40 2.56 2daqA1 GLN 100 HG3 0.06 -0.08 -0.19 -0.04 2.39 2.14 2daqA1 GLN 100 HE21 0.05 -0.02 -0.07 -0.04 6.97 6.88 2daqA1 GLN 100 HE22 0.05 -0.05 -0.03 -0.04 7.69 7.63 2daqA1 GLU 101 H -0.02 0.55 0.11 -0.55 8.60 8.69 2daqA1 GLU 101 HA -0.02 0.08 0.54 -0.75 4.29 4.13 2daqA1 GLU 101 HB2 -0.02 -0.05 0.13 -0.04 2.09 2.11 2daqA1 GLU 101 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.93 2daqA1 GLU 101 HG2 -0.02 -0.02 -0.08 -0.04 2.34 2.19 2daqA1 GLU 101 HG3 -0.02 -0.08 -0.60 -0.04 2.34 1.59 2daqA1 LEU 102 H -0.05 0.77 0.10 -0.55 8.37 8.65 2daqA1 LEU 102 HA -0.04 -0.01 0.27 -0.75 4.35 3.81 2daqA1 LEU 102 HB2 -0.10 0.03 0.06 -0.04 1.64 1.59 2daqA1 LEU 102 HB3 -0.09 0.05 -0.02 -0.04 1.64 1.54 2daqA1 LEU 102 HG -0.02 0.03 0.01 -0.04 1.64 1.62 2daqA1 LEU 102 HD13 0.01 -0.05 -0.05 -0.04 0.93 0.80 2daqA1 LEU 102 HD23 0.01 -0.02 -0.25 -0.04 0.89 0.58 2daqA1 LYS 103 H -0.18 0.33 -0.22 -0.55 8.42 7.80 2daqA1 LYS 103 HA -0.10 0.01 0.41 -0.75 4.32 3.88 2daqA1 LYS 103 HB2 -0.12 -0.09 0.10 -0.04 1.87 1.72 2daqA1 LYS 103 HB3 -0.27 -0.04 0.14 -0.04 1.79 1.58 2daqA1 LYS 103 HG2 -0.14 0.07 0.07 -0.04 1.46 1.41 2daqA1 LYS 103 HG3 -0.07 -0.01 -0.07 -0.04 1.46 1.26 2daqA1 LYS 103 HD2 -0.29 -0.10 0.05 -0.04 1.69 1.31 2daqA1 LYS 103 HD3 -0.22 0.11 -0.01 -0.04 1.68 1.52 2daqA1 LYS 103 HE2 0.09 -0.10 -0.01 -0.04 2.99 2.93 2daqA1 LYS 103 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 2daqA1 ALA 104 H -0.06 0.15 -0.79 -0.55 8.40 7.15 2daqA1 ALA 104 HA -0.03 0.01 0.80 -0.75 4.34 4.37 2daqA1 ALA 104 HB3 -0.02 -0.07 0.23 -0.04 1.41 1.51 2daqA1 SER 105 H -0.03 0.40 -0.12 -0.55 8.46 8.16 2daqA1 SER 105 HA -0.02 0.01 0.79 -0.75 4.49 4.51 2daqA1 SER 105 HB2 -0.03 0.20 -0.19 -0.04 3.95 3.89 2daqA1 SER 105 HB3 -0.03 0.06 0.00 -0.04 3.93 3.92 2daqA1 GLY 106 H -0.02 0.04 0.11 -0.55 8.43 8.01 2daqA1 GLY 106 HA2 -0.02 0.04 0.38 -0.51 4.01 3.90 2daqA1 GLY 106 HA3 -0.02 -0.02 0.30 -0.51 4.01 3.77 2daqA1 PRO 107 HA -0.02 0.14 0.57 -0.51 4.44 4.63 2daqA1 PRO 107 HB2 -0.01 -0.04 0.02 -0.04 2.28 2.21 2daqA1 PRO 107 HB3 -0.01 0.05 0.10 -0.04 2.02 2.11 2daqA1 PRO 107 HG2 -0.01 -0.01 0.13 -0.04 2.03 2.10 2daqA1 PRO 107 HG3 -0.01 0.03 0.11 -0.04 2.03 2.11 2daqA1 PRO 107 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 2daqA1 PRO 107 HD3 -0.01 0.13 0.23 -0.04 3.65 3.95 2daqA1 SER 108 H -0.02 0.31 0.06 -0.55 8.46 8.27 2daqA1 SER 108 HA -0.01 -0.01 0.57 -0.75 4.49 4.29 2daqA1 SER 108 HB2 -0.01 0.08 -0.23 -0.04 3.95 3.74 2daqA1 SER 108 HB3 -0.01 0.06 0.04 -0.04 3.93 3.98 2daqA1 SER 109 H -0.01 0.06 0.03 -0.55 8.46 7.99 2daqA1 SER 109 HA -0.01 -0.02 0.37 -0.75 4.49 4.08 2daqA1 SER 109 HB2 -0.01 0.27 -0.02 -0.04 3.95 4.15 2daqA1 SER 109 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.94 2daqA1 GLY 110 H -0.02 0.15 0.05 -0.55 8.43 8.06 2daqA1 GLY 110 HA2 -0.05 0.10 0.19 -0.51 4.01 3.74 2daqA1 GLY 110 HA3 -0.04 0.29 0.64 -0.51 4.01 4.40