============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 6 1.040 12.534 21.654 5.219 -99.200 -91.000 TRP6 6 1.020 12.423 19.623 4.013 -99.200 -91.000 TRP 22 1.040 12.583 31.630 9.746 -99.200 -91.000 TRP6 22 1.020 14.051 29.777 9.678 -99.200 -91.000 HIS 30 0.900 3.743 26.924 1.516 -99.200 -91.000 PHE 31 1.000 2.360 23.968 9.492 -99.200 -91.000 HIS 38 0.900 -5.003 17.113 4.042 -99.200 -91.000 TRP 47 1.040 2.511 18.703 22.337 -99.200 -91.000 TRP6 47 1.020 0.399 18.865 21.274 -99.200 -91.000 PHE 71 1.000 4.505 14.506 25.839 -99.200 -91.000 TRP 92 1.040 0.601 17.274 4.172 -99.200 -91.000 TRP6 92 1.020 2.384 17.703 2.672 -99.200 -91.000 TYR 100 0.840 10.903 18.279 9.144 -99.200 -91.000 TYR 106 0.840 8.631 4.877 6.843 -99.200 -91.000 TRP 135 1.040 13.550 13.538 -2.491 -99.200 -91.000 TRP6 135 1.020 11.273 13.546 -1.824 -99.200 -91.000 TRP 142 1.040 15.193 33.905 -4.552 -99.200 -91.000 TRP6 142 1.020 15.466 33.124 -2.335 -99.200 -91.000 PHE 144 1.000 13.122 41.642 -0.882 -99.200 -91.000 TYR 151 0.840 8.201 34.263 1.323 -99.200 -91.000 TYR 154 0.840 13.778 25.476 -3.371 -99.200 -91.000 TYR 156 0.840 12.950 19.863 -3.534 -99.200 -91.000 HIS 157 0.900 7.696 15.742 -8.590 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg7A1 MET 1 HA -0.06 -0.14 0.29 -0.75 4.52 3.85 1dg7A1 MET 1 HB2 -0.06 -0.07 0.13 -0.04 2.15 2.11 1dg7A1 MET 1 HB3 -0.13 0.06 0.26 -0.04 2.03 2.18 1dg7A1 MET 1 HG2 -0.08 -0.02 0.00 -0.04 2.63 2.49 1dg7A1 MET 1 HG3 -0.08 -0.04 -0.02 -0.04 2.56 2.38 1dg7A1 MET 1 HE3 -0.51 -0.01 -0.11 -0.04 2.10 1.43 1dg7A1 VAL 2 H -0.07 0.14 0.21 -0.55 8.24 7.97 1dg7A1 VAL 2 HA -0.21 0.24 1.01 -0.75 4.13 4.42 1dg7A1 VAL 2 HB 0.04 0.15 -0.03 -0.04 2.12 2.24 1dg7A1 VAL 2 HG13 0.03 -0.04 -0.20 -0.04 0.97 0.72 1dg7A1 VAL 2 HG23 -0.00 -0.00 -0.10 -0.04 0.95 0.81 1dg7A1 GLY 3 H -0.56 0.80 0.39 -0.55 8.43 8.51 1dg7A1 GLY 3 HA2 -0.19 0.21 1.06 -0.51 4.01 4.57 1dg7A1 GLY 3 HA3 -1.40 0.01 0.33 -0.51 4.01 2.44 1dg7A1 LEU 4 H 0.24 0.62 0.40 -0.55 8.37 9.08 1dg7A1 LEU 4 HA 0.46 0.20 1.04 -0.75 4.35 5.30 1dg7A1 LEU 4 HB2 0.33 0.04 0.18 -0.04 1.64 2.15 1dg7A1 LEU 4 HB3 0.55 -0.04 -0.03 -0.04 1.64 2.07 1dg7A1 LEU 4 HG 0.52 -0.05 0.02 -0.04 1.64 2.09 1dg7A1 LEU 4 HD13 0.25 0.03 -0.27 -0.04 0.93 0.90 1dg7A1 LEU 4 HD23 0.15 0.02 -0.05 -0.04 0.89 0.97 1dg7A1 ILE 5 H 0.62 0.67 0.27 -0.55 8.25 9.26 1dg7A1 ILE 5 HA 0.13 0.26 0.97 -0.75 4.18 4.78 1dg7A1 ILE 5 HB 0.07 -0.01 -0.06 -0.04 1.89 1.85 1dg7A1 ILE 5 HG12 0.22 -0.08 -0.16 -0.04 1.49 1.43 1dg7A1 ILE 5 HG13 0.00 0.21 0.14 -0.04 1.21 1.52 1dg7A1 ILE 5 HG23 0.40 0.01 -0.05 -0.04 0.93 1.25 1dg7A1 ILE 5 HD13 -0.26 -0.01 -0.06 -0.04 0.88 0.51 1dg7A1 TRP 6 H -0.19 0.56 0.33 -0.55 7.97 8.13 1dg7A1 TRP 6 HA 0.15 0.14 0.51 -0.75 4.62 4.66 1dg7A1 TRP 6 HB2 0.03 -0.02 0.05 -0.04 3.23 3.25 1dg7A1 TRP 6 HB3 -0.47 0.05 -0.30 -0.04 3.23 2.48 1dg7A1 TRP 6 HD1 0.02 0.01 -0.62 -0.04 7.22 6.60 1dg7A1 TRP 6 HE1 -0.12 0.02 -0.16 -0.04 10.20 9.90 1dg7A1 TRP 6 HE3 -0.50 -0.03 -0.36 -0.04 7.59 6.66 1dg7A1 TRP 6 HZ2 -0.31 0.04 -0.12 -0.04 7.44 7.02 1dg7A1 TRP 6 HZ3 -0.29 0.02 -0.13 -0.04 7.13 6.70 1dg7A1 TRP 6 HH2 -0.48 -0.00 -0.17 -0.04 7.19 6.50 1dg7A1 ALA 7 H 0.44 0.27 0.18 -0.55 8.40 8.74 1dg7A1 ALA 7 HA 0.18 0.20 1.00 -0.75 4.34 4.96 1dg7A1 ALA 7 HB3 0.39 -0.01 0.01 -0.04 1.41 1.76 1dg7A1 GLN 8 H 0.19 0.71 0.35 -0.55 8.47 9.17 1dg7A1 GLN 8 HA 0.55 0.26 0.98 -0.75 4.36 5.39 1dg7A1 GLN 8 HB2 0.21 -0.02 -0.13 -0.04 2.15 2.17 1dg7A1 GLN 8 HB3 0.47 -0.06 -0.23 -0.04 2.02 2.16 1dg7A1 GLN 8 HG2 0.28 -0.01 -0.06 -0.04 2.40 2.56 1dg7A1 GLN 8 HG3 0.12 -0.03 -0.26 -0.04 2.39 2.18 1dg7A1 GLN 8 HE21 0.07 0.00 -0.09 -0.04 6.97 6.91 1dg7A1 GLN 8 HE22 0.08 0.24 -0.11 -0.04 7.69 7.86 1dg7A1 ALA 9 H 0.15 0.59 0.24 -0.55 8.40 8.82 1dg7A1 ALA 9 HA -0.32 0.19 0.67 -0.75 4.34 4.13 1dg7A1 ALA 9 HB3 0.04 -0.01 0.17 -0.04 1.41 1.57 1dg7A1 THR 10 H -0.01 0.31 0.33 -0.55 8.28 8.35 1dg7A1 THR 10 HA 0.07 0.09 0.34 -0.75 4.39 4.14 1dg7A1 THR 10 HB 0.04 -0.02 0.14 -0.04 4.32 4.44 1dg7A1 THR 10 HG23 0.08 0.01 -0.06 -0.04 1.22 1.21 1dg7A1 SER 11 H 0.04 0.05 -0.27 -0.55 8.46 7.73 1dg7A1 SER 11 HA 0.03 0.09 0.30 -0.75 4.49 4.16 1dg7A1 SER 11 HB2 0.04 -0.07 0.09 -0.04 3.95 3.96 1dg7A1 SER 11 HB3 0.04 -0.07 -0.02 -0.04 3.93 3.84 1dg7A1 GLY 12 H 0.07 0.46 -0.39 -0.55 8.43 8.02 1dg7A1 GLY 12 HA2 0.06 0.07 0.24 -0.51 4.01 3.87 1dg7A1 GLY 12 HA3 0.02 0.20 0.81 -0.51 4.01 4.53 1dg7A1 VAL 13 H 0.10 0.03 -0.13 -0.55 8.24 7.70 1dg7A1 VAL 13 HA 0.09 0.16 0.60 -0.75 4.13 4.22 1dg7A1 VAL 13 HB 0.20 -0.05 0.12 -0.04 2.12 2.35 1dg7A1 VAL 13 HG13 0.14 0.02 -0.08 -0.04 0.97 1.01 1dg7A1 VAL 13 HG23 0.07 0.03 -0.05 -0.04 0.95 0.96 1dg7A1 ILE 14 H 0.09 0.50 0.41 -0.55 8.25 8.70 1dg7A1 ILE 14 HA 0.43 0.24 1.04 -0.75 4.18 5.14 1dg7A1 ILE 14 HB 0.19 0.02 0.09 -0.04 1.89 2.15 1dg7A1 ILE 14 HG12 0.03 -0.01 -0.57 -0.04 1.49 0.90 1dg7A1 ILE 14 HG13 0.04 -0.02 -0.32 -0.04 1.21 0.87 1dg7A1 ILE 14 HG23 0.10 0.06 -0.20 -0.04 0.93 0.84 1dg7A1 ILE 14 HD13 0.14 -0.04 -0.24 -0.04 0.88 0.70 1dg7A1 GLY 15 H 0.03 0.25 0.36 -0.55 8.43 8.53 1dg7A1 GLY 15 HA2 -0.14 0.37 0.86 -0.51 4.01 4.59 1dg7A1 GLY 15 HA3 -0.06 -0.07 0.36 -0.51 4.01 3.73 1dg7A1 ARG 16 H -0.08 0.74 0.24 -0.55 8.46 8.80 1dg7A1 ARG 16 HA -0.02 0.05 0.69 -0.75 4.34 4.31 1dg7A1 ARG 16 HB2 0.01 0.05 -0.11 -0.04 1.90 1.81 1dg7A1 ARG 16 HB3 -0.01 0.03 -0.01 -0.04 1.80 1.76 1dg7A1 ARG 16 HG2 -0.00 0.02 -0.19 -0.04 1.67 1.46 1dg7A1 ARG 16 HG3 0.00 -0.02 0.04 -0.04 1.67 1.65 1dg7A1 ARG 16 HD2 0.02 0.02 -0.05 -0.04 3.22 3.16 1dg7A1 ARG 16 HD3 0.02 0.01 -0.04 -0.04 3.22 3.16 1dg7A1 GLY 17 H -0.02 0.21 0.11 -0.55 8.43 8.18 1dg7A1 GLY 17 HA2 -0.02 0.06 0.32 -0.51 4.01 3.86 1dg7A1 GLY 17 HA3 -0.02 0.11 0.36 -0.51 4.01 3.95 1dg7A1 GLY 18 H -0.04 -0.00 -0.27 -0.55 8.43 7.57 1dg7A1 GLY 18 HA2 -0.04 -0.06 0.25 -0.51 4.01 3.64 1dg7A1 GLY 18 HA3 -0.04 0.15 0.55 -0.51 4.01 4.17 1dg7A1 ASP 19 H -0.07 0.28 -0.35 -0.55 8.40 7.71 1dg7A1 ASP 19 HA -0.11 0.27 0.91 -0.75 4.63 4.95 1dg7A1 ASP 19 HB2 -0.09 0.10 -0.13 -0.04 2.71 2.54 1dg7A1 ASP 19 HB3 -0.14 -0.02 -0.03 -0.04 2.70 2.47 1dg7A1 ILE 20 H -0.24 0.27 0.15 -0.55 8.25 7.88 1dg7A1 ILE 20 HA -0.51 0.23 0.74 -0.75 4.18 3.89 1dg7A1 ILE 20 HB -0.45 -0.00 0.23 -0.04 1.89 1.62 1dg7A1 ILE 20 HG12 -0.32 0.22 0.07 -0.04 1.49 1.42 1dg7A1 ILE 20 HG13 -0.24 -0.07 -0.08 -0.04 1.21 0.77 1dg7A1 ILE 20 HG23 -1.44 0.00 -0.08 -0.04 0.93 -0.63 1dg7A1 ILE 20 HD13 -0.21 -0.01 0.02 -0.04 0.88 0.64 1dg7A1 PRO 21 HA -0.07 0.12 0.42 -0.51 4.44 4.40 1dg7A1 PRO 21 HB2 0.15 0.03 0.13 -0.04 2.28 2.55 1dg7A1 PRO 21 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 1dg7A1 PRO 21 HG2 0.28 0.04 -0.14 -0.04 2.03 2.17 1dg7A1 PRO 21 HG3 0.08 -0.01 -0.15 -0.04 2.03 1.91 1dg7A1 PRO 21 HD2 -0.62 0.21 -0.06 -0.04 3.68 3.16 1dg7A1 PRO 21 HD3 -0.20 0.08 0.03 -0.04 3.65 3.52 1dg7A1 TRP 22 H -0.34 0.70 -0.25 -0.55 7.97 7.53 1dg7A1 TRP 22 HA 0.02 0.06 0.34 -0.75 4.62 4.29 1dg7A1 TRP 22 HB2 0.03 -0.05 0.03 -0.04 3.23 3.19 1dg7A1 TRP 22 HB3 0.03 0.19 -0.07 -0.04 3.23 3.34 1dg7A1 TRP 22 HD1 0.00 -0.08 -0.66 -0.04 7.22 6.44 1dg7A1 TRP 22 HE1 0.01 -0.02 -0.22 -0.04 10.20 9.93 1dg7A1 TRP 22 HE3 0.04 0.13 -0.40 -0.04 7.59 7.31 1dg7A1 TRP 22 HZ2 0.08 0.02 -0.35 -0.04 7.44 7.16 1dg7A1 TRP 22 HZ3 0.05 0.00 -0.17 -0.04 7.13 6.98 1dg7A1 TRP 22 HH2 0.09 0.17 0.14 -0.04 7.19 7.55 1dg7A1 ARG 23 H 0.31 0.26 0.13 -0.55 8.46 8.60 1dg7A1 ARG 23 HA 0.10 0.17 0.83 -0.75 4.34 4.68 1dg7A1 ARG 23 HB2 0.08 -0.04 -0.00 -0.04 1.90 1.90 1dg7A1 ARG 23 HB3 0.05 0.07 0.05 -0.04 1.80 1.93 1dg7A1 ARG 23 HG2 0.06 0.05 0.00 -0.04 1.67 1.75 1dg7A1 ARG 23 HG3 0.08 0.02 -0.13 -0.04 1.67 1.60 1dg7A1 ARG 23 HD2 0.15 -0.06 0.25 -0.04 3.22 3.52 1dg7A1 ARG 23 HD3 0.09 0.08 0.08 -0.04 3.22 3.44 1dg7A1 LEU 24 H 0.13 0.23 -0.08 -0.55 8.37 8.10 1dg7A1 LEU 24 HA 0.05 0.06 0.53 -0.75 4.35 4.24 1dg7A1 LEU 24 HB2 0.12 0.19 -0.17 -0.04 1.64 1.74 1dg7A1 LEU 24 HB3 0.26 0.05 -0.06 -0.04 1.64 1.84 1dg7A1 LEU 24 HG -0.19 -0.21 0.00 -0.04 1.64 1.20 1dg7A1 LEU 24 HD13 -0.49 -0.01 -0.05 -0.04 0.93 0.34 1dg7A1 LEU 24 HD23 -0.19 0.04 -0.14 -0.04 0.89 0.56 1dg7A1 PRO 25 HA 0.02 0.12 0.48 -0.51 4.44 4.55 1dg7A1 PRO 25 HB2 0.02 0.10 0.03 -0.04 2.28 2.38 1dg7A1 PRO 25 HB3 0.02 0.10 0.12 -0.04 2.02 2.22 1dg7A1 PRO 25 HG2 0.02 -0.03 0.09 -0.04 2.03 2.06 1dg7A1 PRO 25 HG3 0.03 0.13 0.05 -0.04 2.03 2.20 1dg7A1 PRO 25 HD2 0.04 0.08 0.11 -0.04 3.68 3.87 1dg7A1 PRO 25 HD3 0.04 0.19 0.05 -0.04 3.65 3.89 1dg7A1 GLU 26 H -0.05 0.08 -0.27 -0.55 8.60 7.80 1dg7A1 GLU 26 HA 0.00 0.13 0.38 -0.75 4.29 4.04 1dg7A1 GLU 26 HB2 -0.32 -0.01 -0.04 -0.04 2.09 1.68 1dg7A1 GLU 26 HB3 -0.02 0.09 -0.01 -0.04 1.99 2.01 1dg7A1 GLU 26 HG2 0.12 0.11 0.01 -0.04 2.34 2.54 1dg7A1 GLU 26 HG3 0.04 0.04 0.01 -0.04 2.34 2.39 1dg7A1 ASP 27 H -0.10 0.35 -0.32 -0.55 8.40 7.79 1dg7A1 ASP 27 HA -0.00 0.10 0.49 -0.75 4.63 4.47 1dg7A1 ASP 27 HB2 -0.08 -0.04 0.01 -0.04 2.71 2.56 1dg7A1 ASP 27 HB3 0.05 0.18 0.10 -0.04 2.70 2.99 1dg7A1 GLN 28 H 0.04 0.20 -0.18 -0.55 8.47 7.98 1dg7A1 GLN 28 HA 0.11 0.06 0.33 -0.75 4.36 4.11 1dg7A1 GLN 28 HB2 0.04 0.02 0.22 -0.04 2.15 2.39 1dg7A1 GLN 28 HB3 0.06 0.05 -0.01 -0.04 2.02 2.07 1dg7A1 GLN 28 HG2 0.02 0.01 0.03 -0.04 2.40 2.42 1dg7A1 GLN 28 HG3 0.06 0.04 0.05 -0.04 2.39 2.49 1dg7A1 GLN 28 HE21 -0.03 0.00 -0.02 -0.04 6.97 6.89 1dg7A1 GLN 28 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 1dg7A1 ALA 29 H 0.06 0.27 -0.27 -0.55 8.40 7.92 1dg7A1 ALA 29 HA 0.05 0.07 0.42 -0.75 4.34 4.13 1dg7A1 ALA 29 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 1dg7A1 HIS 30 H 0.16 0.27 -0.31 -0.55 8.41 7.98 1dg7A1 HIS 30 HA -0.01 0.04 0.43 -0.75 4.63 4.34 1dg7A1 HIS 30 HB2 0.02 0.00 0.09 -0.04 3.26 3.33 1dg7A1 HIS 30 HB3 0.03 0.11 0.15 -0.04 3.20 3.44 1dg7A1 HIS 30 HD2 -0.03 -0.00 -0.02 -0.04 6.97 6.88 1dg7A1 HIS 30 HE1 -0.07 -0.00 -0.17 -0.04 7.75 7.47 1dg7A1 PHE 31 H 0.22 0.64 -0.08 -0.55 8.34 8.57 1dg7A1 PHE 31 HA -0.24 0.02 0.36 -0.75 4.62 4.01 1dg7A1 PHE 31 HB2 0.01 -0.04 0.01 -0.04 3.15 3.08 1dg7A1 PHE 31 HB3 -0.01 0.08 0.13 -0.04 3.06 3.22 1dg7A1 PHE 31 HD2 -0.01 0.00 -0.06 -0.04 7.28 7.17 1dg7A1 PHE 31 HE2 0.06 0.01 -0.07 -0.04 7.38 7.34 1dg7A1 PHE 31 HZ 0.07 -0.00 -0.08 -0.04 7.32 7.27 1dg7A1 ARG 32 H 0.07 0.51 -0.20 -0.55 8.46 8.29 1dg7A1 ARG 32 HA -0.30 0.02 0.27 -0.75 4.34 3.57 1dg7A1 ARG 32 HB2 0.04 0.03 0.11 -0.04 1.90 2.04 1dg7A1 ARG 32 HB3 -0.01 0.05 0.16 -0.04 1.80 1.95 1dg7A1 ARG 32 HG2 -0.07 0.01 -0.18 -0.04 1.67 1.40 1dg7A1 ARG 32 HG3 -0.05 0.02 0.01 -0.04 1.67 1.61 1dg7A1 ARG 32 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 1dg7A1 ARG 32 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1dg7A1 GLU 33 H -0.11 0.47 -0.22 -0.55 8.60 8.20 1dg7A1 GLU 33 HA -0.10 0.00 0.32 -0.75 4.29 3.76 1dg7A1 GLU 33 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.12 1dg7A1 GLU 33 HB3 -0.09 0.07 0.13 -0.04 1.99 2.06 1dg7A1 GLU 33 HG2 -0.05 0.01 0.04 -0.04 2.34 2.30 1dg7A1 GLU 33 HG3 -0.02 -0.08 -0.01 -0.04 2.34 2.19 1dg7A1 ILE 34 H -0.37 0.42 -0.23 -0.55 8.25 7.52 1dg7A1 ILE 34 HA -0.29 0.04 0.48 -0.75 4.18 3.65 1dg7A1 ILE 34 HB -0.68 0.06 0.13 -0.04 1.89 1.36 1dg7A1 ILE 34 HG12 -0.59 0.12 0.03 -0.04 1.49 1.01 1dg7A1 ILE 34 HG13 -0.74 -0.09 -0.04 -0.04 1.21 0.30 1dg7A1 ILE 34 HG23 -1.35 -0.02 -0.16 -0.04 0.93 -0.64 1dg7A1 ILE 34 HD13 -0.24 -0.02 -0.04 -0.04 0.88 0.54 1dg7A1 THR 35 H -0.53 0.50 -0.07 -0.55 8.28 7.64 1dg7A1 THR 35 HA -0.25 0.11 0.40 -0.75 4.39 3.90 1dg7A1 THR 35 HB -0.22 -0.06 -0.06 -0.04 4.32 3.93 1dg7A1 THR 35 HG23 -0.56 -0.02 -0.08 -0.04 1.22 0.52 1dg7A1 MET 36 H -0.21 0.47 -0.15 -0.55 8.47 8.03 1dg7A1 MET 36 HA -0.13 -0.03 0.31 -0.75 4.52 3.92 1dg7A1 MET 36 HB2 -0.12 0.19 0.11 -0.04 2.15 2.28 1dg7A1 MET 36 HB3 -0.12 0.00 0.05 -0.04 2.03 1.92 1dg7A1 MET 36 HG2 -0.07 -0.10 -0.03 -0.04 2.63 2.40 1dg7A1 MET 36 HG3 -0.09 0.00 -0.11 -0.04 2.56 2.32 1dg7A1 MET 36 HE3 -0.06 -0.02 -0.03 -0.04 2.10 1.95 1dg7A1 GLY 37 H -0.11 0.50 0.32 -0.55 8.43 8.59 1dg7A1 GLY 37 HA2 -0.12 -0.00 0.46 -0.51 4.01 3.84 1dg7A1 GLY 37 HA3 -0.27 -0.01 0.53 -0.51 4.01 3.75 1dg7A1 HIS 38 H -0.09 0.43 -0.06 -0.55 8.41 8.15 1dg7A1 HIS 38 HA 0.08 0.15 1.02 -0.75 4.63 5.12 1dg7A1 HIS 38 HB2 0.25 0.08 -0.02 -0.04 3.26 3.53 1dg7A1 HIS 38 HB3 0.23 0.03 0.14 -0.04 3.20 3.56 1dg7A1 HIS 38 HD2 0.07 0.15 -0.08 -0.04 6.97 7.06 1dg7A1 HIS 38 HE1 0.08 -0.11 -0.04 -0.04 7.75 7.63 1dg7A1 THR 39 H 0.22 0.35 0.30 -0.55 8.28 8.60 1dg7A1 THR 39 HA 0.11 0.06 0.92 -0.75 4.39 4.73 1dg7A1 THR 39 HB 0.09 0.10 0.28 -0.04 4.32 4.74 1dg7A1 THR 39 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.18 1dg7A1 ILE 40 H 0.13 0.70 0.36 -0.55 8.25 8.89 1dg7A1 ILE 40 HA 0.23 0.30 1.10 -0.75 4.18 5.06 1dg7A1 ILE 40 HB 0.23 -0.06 0.01 -0.04 1.89 2.03 1dg7A1 ILE 40 HG12 0.14 0.09 -0.14 -0.04 1.49 1.54 1dg7A1 ILE 40 HG13 0.18 -0.17 0.05 -0.04 1.21 1.23 1dg7A1 ILE 40 HG23 0.17 0.02 -0.17 -0.04 0.93 0.90 1dg7A1 ILE 40 HD13 0.19 -0.01 -0.11 -0.04 0.88 0.91 1dg7A1 VAL 41 H 0.18 0.67 0.41 -0.55 8.24 8.94 1dg7A1 VAL 41 HA 0.08 0.32 1.11 -0.75 4.13 4.89 1dg7A1 VAL 41 HB 0.08 -0.03 0.04 -0.04 2.12 2.17 1dg7A1 VAL 41 HG13 0.01 -0.04 -0.20 -0.04 0.97 0.69 1dg7A1 VAL 41 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 1dg7A1 MET 42 H 0.06 0.69 0.44 -0.55 8.47 9.11 1dg7A1 MET 42 HA 0.02 0.20 0.98 -0.75 4.52 4.96 1dg7A1 MET 42 HB2 0.08 -0.05 -0.02 -0.04 2.15 2.13 1dg7A1 MET 42 HB3 0.15 0.03 -0.29 -0.04 2.03 1.87 1dg7A1 MET 42 HG2 0.17 0.12 0.04 -0.04 2.63 2.92 1dg7A1 MET 42 HG3 0.21 0.04 -0.29 -0.04 2.56 2.48 1dg7A1 MET 42 HE3 0.30 -0.00 -0.16 -0.04 2.10 2.20 1dg7A1 GLY 43 H -0.04 0.43 0.54 -0.55 8.43 8.81 1dg7A1 GLY 43 HA2 -0.04 0.20 0.73 -0.51 4.01 4.38 1dg7A1 GLY 43 HA3 -0.05 -0.15 0.49 -0.51 4.01 3.79 1dg7A1 ARG 44 H -0.09 0.41 0.32 -0.55 8.46 8.54 1dg7A1 ARG 44 HA 0.01 0.13 0.34 -0.75 4.34 4.06 1dg7A1 ARG 44 HB2 -0.33 0.19 0.15 -0.04 1.90 1.87 1dg7A1 ARG 44 HB3 -0.23 -0.08 0.13 -0.04 1.80 1.57 1dg7A1 ARG 44 HG2 -0.65 0.05 0.01 -0.04 1.67 1.03 1dg7A1 ARG 44 HG3 -1.45 -0.01 -0.02 -0.04 1.67 0.15 1dg7A1 ARG 44 HD2 -0.10 -0.02 -0.32 -0.04 3.22 2.73 1dg7A1 ARG 44 HD3 -0.40 0.06 -0.06 -0.04 3.22 2.78 1dg7A1 ARG 45 H -0.04 0.01 -0.14 -0.55 8.46 7.73 1dg7A1 ARG 45 HA 0.01 0.16 0.48 -0.75 4.34 4.23 1dg7A1 ARG 45 HB2 -0.04 -0.15 0.09 -0.04 1.90 1.76 1dg7A1 ARG 45 HB3 -0.03 0.09 -0.03 -0.04 1.80 1.79 1dg7A1 ARG 45 HG2 -0.03 0.10 0.03 -0.04 1.67 1.73 1dg7A1 ARG 45 HG3 -0.05 -0.06 0.05 -0.04 1.67 1.57 1dg7A1 ARG 45 HD2 -0.04 -0.09 0.03 -0.04 3.22 3.08 1dg7A1 ARG 45 HD3 -0.03 0.04 0.00 -0.04 3.22 3.19 1dg7A1 THR 46 H 0.01 -0.00 -0.24 -0.55 8.28 7.49 1dg7A1 THR 46 HA -0.02 0.09 0.37 -0.75 4.39 4.07 1dg7A1 THR 46 HB 0.03 0.09 -0.01 -0.04 4.32 4.39 1dg7A1 THR 46 HG23 0.01 0.06 -0.21 -0.04 1.22 1.04 1dg7A1 TRP 47 H 0.25 0.31 -0.30 -0.55 7.97 7.68 1dg7A1 TRP 47 HA 0.03 0.06 0.25 -0.75 4.62 4.21 1dg7A1 TRP 47 HB2 0.06 -0.02 -0.05 -0.04 3.23 3.18 1dg7A1 TRP 47 HB3 0.06 0.09 0.11 -0.04 3.23 3.46 1dg7A1 TRP 47 HD1 0.28 -0.01 -0.16 -0.04 7.22 7.29 1dg7A1 TRP 47 HE1 0.06 0.01 -0.05 -0.04 10.20 10.17 1dg7A1 TRP 47 HE3 0.06 -0.02 -0.13 -0.04 7.59 7.47 1dg7A1 TRP 47 HZ2 0.00 0.01 -0.21 -0.04 7.44 7.20 1dg7A1 TRP 47 HZ3 0.05 -0.03 -0.12 -0.04 7.13 6.99 1dg7A1 TRP 47 HH2 0.02 0.18 -0.32 -0.04 7.19 7.04 1dg7A1 ASP 48 H 0.22 0.41 -0.14 -0.55 8.40 8.33 1dg7A1 ASP 48 HA -0.02 0.03 0.36 -0.75 4.63 4.24 1dg7A1 ASP 48 HB2 0.05 0.05 0.16 -0.04 2.71 2.94 1dg7A1 ASP 48 HB3 0.04 -0.03 0.02 -0.04 2.70 2.69 1dg7A1 SER 49 H -0.03 0.29 -0.40 -0.55 8.46 7.78 1dg7A1 SER 49 HA -0.07 0.03 0.48 -0.75 4.49 4.17 1dg7A1 SER 49 HB2 -0.08 0.02 0.16 -0.04 3.95 4.00 1dg7A1 SER 49 HB3 -0.05 -0.06 0.10 -0.04 3.93 3.88 1dg7A1 LEU 50 H -0.20 0.38 -0.41 -0.55 8.37 7.59 1dg7A1 LEU 50 HA -0.14 -0.00 0.49 -0.75 4.35 3.95 1dg7A1 LEU 50 HB2 -0.47 0.15 0.05 -0.04 1.64 1.32 1dg7A1 LEU 50 HB3 -0.25 0.06 -0.20 -0.04 1.64 1.21 1dg7A1 LEU 50 HG -0.12 0.10 -0.01 -0.04 1.64 1.57 1dg7A1 LEU 50 HD13 -0.22 0.01 -0.01 -0.04 0.93 0.67 1dg7A1 LEU 50 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.74 1dg7A1 PRO 51 HA -0.09 0.06 0.50 -0.51 4.44 4.40 1dg7A1 PRO 51 HB2 -0.07 -0.10 0.08 -0.04 2.28 2.16 1dg7A1 PRO 51 HB3 -0.06 -0.00 0.12 -0.04 2.02 2.03 1dg7A1 PRO 51 HG2 -0.06 -0.01 0.10 -0.04 2.03 2.01 1dg7A1 PRO 51 HG3 -0.08 0.10 0.11 -0.04 2.03 2.12 1dg7A1 PRO 51 HD2 -0.09 0.05 0.18 -0.04 3.68 3.78 1dg7A1 PRO 51 HD3 -0.10 0.24 0.28 -0.04 3.65 4.02 1dg7A1 ALA 52 H -0.09 0.13 0.17 -0.55 8.40 8.07 1dg7A1 ALA 52 HA -0.14 0.17 0.33 -0.75 4.34 3.94 1dg7A1 ALA 52 HB3 -0.06 0.00 0.10 -0.04 1.41 1.42 1dg7A1 LYS 53 H -0.06 -0.01 -0.44 -0.55 8.42 7.35 1dg7A1 LYS 53 HA -0.03 0.11 0.45 -0.75 4.32 4.10 1dg7A1 LYS 53 HB2 -0.02 0.02 0.06 -0.04 1.87 1.89 1dg7A1 LYS 53 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.72 1dg7A1 LYS 53 HG2 -0.04 -0.09 -0.03 -0.04 1.46 1.26 1dg7A1 LYS 53 HG3 -0.03 0.08 -0.15 -0.04 1.46 1.32 1dg7A1 LYS 53 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 1dg7A1 LYS 53 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1dg7A1 LYS 53 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 1dg7A1 LYS 53 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1dg7A1 VAL 54 H -0.08 0.50 -0.32 -0.55 8.24 7.79 1dg7A1 VAL 54 HA -0.03 0.25 0.83 -0.75 4.13 4.43 1dg7A1 VAL 54 HB -0.00 -0.03 0.14 -0.04 2.12 2.18 1dg7A1 VAL 54 HG13 -0.01 -0.03 -0.14 -0.04 0.97 0.75 1dg7A1 VAL 54 HG23 -0.06 -0.03 -0.03 -0.04 0.95 0.80 1dg7A1 ARG 55 H -0.11 0.36 -0.48 -0.55 8.46 7.67 1dg7A1 ARG 55 HA -0.36 0.00 0.69 -0.75 4.34 3.92 1dg7A1 ARG 55 HB2 -0.39 0.07 -0.40 -0.04 1.90 1.14 1dg7A1 ARG 55 HB3 -0.31 -0.03 0.06 -0.04 1.80 1.48 1dg7A1 ARG 55 HG2 -1.26 -0.02 -0.18 -0.04 1.67 0.17 1dg7A1 ARG 55 HG3 -1.69 -0.04 -0.04 -0.04 1.67 -0.15 1dg7A1 ARG 55 HD2 -1.72 -0.09 -0.13 -0.04 3.22 1.25 1dg7A1 ARG 55 HD3 -0.69 0.22 -0.07 -0.04 3.22 2.64 1dg7A1 PRO 56 HA 0.03 -0.01 0.27 -0.51 4.44 4.22 1dg7A1 PRO 56 HB2 0.22 0.10 -0.05 -0.04 2.28 2.51 1dg7A1 PRO 56 HB3 0.50 0.01 -0.08 -0.04 2.02 2.41 1dg7A1 PRO 56 HG2 0.10 -0.03 -0.06 -0.04 2.03 2.00 1dg7A1 PRO 56 HG3 0.16 -0.01 0.13 -0.04 2.03 2.27 1dg7A1 PRO 56 HD2 0.09 0.07 0.35 -0.04 3.68 4.15 1dg7A1 PRO 56 HD3 0.27 0.29 0.21 -0.04 3.65 4.38 1dg7A1 LEU 57 H 0.14 0.01 0.06 -0.55 8.37 8.04 1dg7A1 LEU 57 HA 0.05 0.12 0.48 -0.75 4.35 4.25 1dg7A1 LEU 57 HB2 0.14 -0.08 0.08 -0.04 1.64 1.74 1dg7A1 LEU 57 HB3 0.11 0.04 -0.05 -0.04 1.64 1.70 1dg7A1 LEU 57 HG 0.08 0.04 0.09 -0.04 1.64 1.81 1dg7A1 LEU 57 HD13 0.30 -0.03 -0.04 -0.04 0.93 1.12 1dg7A1 LEU 57 HD23 0.12 -0.00 0.04 -0.04 0.89 1.01 1dg7A1 PRO 58 HA 0.03 0.03 0.40 -0.51 4.44 4.39 1dg7A1 PRO 58 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.20 1dg7A1 PRO 58 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 1dg7A1 PRO 58 HG2 0.01 -0.02 0.09 -0.04 2.03 2.06 1dg7A1 PRO 58 HG3 0.02 0.15 0.12 -0.04 2.03 2.27 1dg7A1 PRO 58 HD2 0.03 0.03 0.17 -0.04 3.68 3.87 1dg7A1 PRO 58 HD3 0.03 0.17 0.31 -0.04 3.65 4.11 1dg7A1 GLY 59 H 0.02 0.13 0.17 -0.55 8.43 8.19 1dg7A1 GLY 59 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.83 1dg7A1 GLY 59 HA3 -0.02 0.05 0.46 -0.51 4.01 3.99 1dg7A1 ARG 60 H 0.03 0.28 -0.19 -0.55 8.46 8.02 1dg7A1 ARG 60 HA 0.02 0.17 0.74 -0.75 4.34 4.52 1dg7A1 ARG 60 HB2 0.05 0.05 -0.20 -0.04 1.90 1.76 1dg7A1 ARG 60 HB3 0.07 0.01 -0.11 -0.04 1.80 1.74 1dg7A1 ARG 60 HG2 0.00 0.24 -0.05 -0.04 1.67 1.82 1dg7A1 ARG 60 HG3 -0.04 -0.12 -0.37 -0.04 1.67 1.10 1dg7A1 ARG 60 HD2 -0.06 -0.07 -0.24 -0.04 3.22 2.81 1dg7A1 ARG 60 HD3 -0.16 -0.08 -0.60 -0.04 3.22 2.34 1dg7A1 ARG 61 H 0.07 0.48 0.14 -0.55 8.46 8.59 1dg7A1 ARG 61 HA 0.06 0.10 0.78 -0.75 4.34 4.52 1dg7A1 ARG 61 HB2 0.04 0.01 0.05 -0.04 1.90 1.96 1dg7A1 ARG 61 HB3 0.06 -0.05 0.23 -0.04 1.80 2.00 1dg7A1 ARG 61 HG2 0.04 0.03 -0.20 -0.04 1.67 1.50 1dg7A1 ARG 61 HG3 0.03 0.00 0.02 -0.04 1.67 1.68 1dg7A1 ARG 61 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.20 1dg7A1 ARG 61 HD3 0.04 -0.01 0.01 -0.04 3.22 3.21 1dg7A1 ASN 62 H 0.09 0.27 0.21 -0.55 8.53 8.55 1dg7A1 ASN 62 HA 0.14 0.13 0.70 -0.75 4.76 4.98 1dg7A1 ASN 62 HB2 0.18 0.09 0.22 -0.04 2.88 3.34 1dg7A1 ASN 62 HB3 0.30 -0.06 -0.05 -0.04 2.79 2.94 1dg7A1 ASN 62 HD21 0.14 0.35 0.02 -0.04 7.03 7.50 1dg7A1 ASN 62 HD22 0.13 0.01 -0.11 -0.04 7.74 7.74 1dg7A1 VAL 63 H 0.09 0.73 0.46 -0.55 8.24 8.98 1dg7A1 VAL 63 HA -0.03 0.19 1.03 -0.75 4.13 4.56 1dg7A1 VAL 63 HB 0.03 -0.00 0.21 -0.04 2.12 2.33 1dg7A1 VAL 63 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1dg7A1 VAL 63 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 1dg7A1 VAL 64 H -0.10 0.70 0.23 -0.55 8.24 8.52 1dg7A1 VAL 64 HA -0.01 0.31 1.02 -0.75 4.13 4.69 1dg7A1 VAL 64 HB -0.26 -0.01 -0.05 -0.04 2.12 1.76 1dg7A1 VAL 64 HG13 -0.10 -0.02 -0.32 -0.04 0.97 0.49 1dg7A1 VAL 64 HG23 -0.48 0.01 -0.29 -0.04 0.95 0.14 1dg7A1 LEU 65 H -0.04 0.63 0.33 -0.55 8.37 8.75 1dg7A1 LEU 65 HA -0.05 0.27 0.71 -0.75 4.35 4.52 1dg7A1 LEU 65 HB2 -0.04 0.00 0.06 -0.04 1.64 1.62 1dg7A1 LEU 65 HB3 -0.06 0.00 -0.11 -0.04 1.64 1.43 1dg7A1 LEU 65 HG -0.05 0.00 -0.18 -0.04 1.64 1.37 1dg7A1 LEU 65 HD13 -0.05 -0.03 -0.46 -0.04 0.93 0.35 1dg7A1 LEU 65 HD23 -0.04 0.02 -0.20 -0.04 0.89 0.63 1dg7A1 SER 66 H -0.06 0.79 0.38 -0.55 8.46 9.02 1dg7A1 SER 66 HA -0.14 -0.01 0.79 -0.75 4.49 4.37 1dg7A1 SER 66 HB2 -0.32 0.03 -0.22 -0.04 3.95 3.40 1dg7A1 SER 66 HB3 -0.07 0.18 -0.03 -0.04 3.93 3.96 1dg7A1 ARG 67 H -0.09 0.10 0.15 -0.55 8.46 8.06 1dg7A1 ARG 67 HA -0.04 0.26 0.81 -0.75 4.34 4.62 1dg7A1 ARG 67 HB2 -0.05 -0.04 0.08 -0.04 1.90 1.85 1dg7A1 ARG 67 HB3 -0.03 0.02 0.13 -0.04 1.80 1.88 1dg7A1 ARG 67 HG2 -0.03 0.12 0.03 -0.04 1.67 1.75 1dg7A1 ARG 67 HG3 -0.05 -0.07 -0.01 -0.04 1.67 1.50 1dg7A1 ARG 67 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.15 1dg7A1 ARG 67 HD3 -0.02 0.02 0.04 -0.04 3.22 3.22 1dg7A1 GLN 68 H -0.06 0.02 -0.14 -0.55 8.47 7.74 1dg7A1 GLN 68 HA 0.01 0.12 0.69 -0.75 4.36 4.43 1dg7A1 GLN 68 HB2 0.09 -0.02 0.10 -0.04 2.15 2.27 1dg7A1 GLN 68 HB3 0.06 0.04 0.02 -0.04 2.02 2.09 1dg7A1 GLN 68 HG2 -0.02 0.07 -0.02 -0.04 2.40 2.39 1dg7A1 GLN 68 HG3 -0.08 -0.14 0.06 -0.04 2.39 2.18 1dg7A1 GLN 68 HE21 -0.13 0.06 0.00 -0.04 6.97 6.86 1dg7A1 GLN 68 HE22 -0.19 -0.08 0.03 -0.04 7.69 7.41 1dg7A1 ALA 69 H 0.01 0.21 0.09 -0.55 8.40 8.16 1dg7A1 ALA 69 HA 0.01 0.11 0.24 -0.75 4.34 3.94 1dg7A1 ALA 69 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1dg7A1 ASP 70 H 0.03 -0.01 -0.31 -0.55 8.40 7.56 1dg7A1 ASP 70 HA 0.01 0.29 0.79 -0.75 4.63 4.96 1dg7A1 ASP 70 HB2 -0.00 0.03 0.12 -0.04 2.71 2.82 1dg7A1 ASP 70 HB3 0.00 0.01 -0.03 -0.04 2.70 2.64 1dg7A1 PHE 71 H 0.15 0.40 -0.39 -0.55 8.34 7.95 1dg7A1 PHE 71 HA -0.03 -0.03 0.37 -0.75 4.62 4.19 1dg7A1 PHE 71 HB2 -0.04 -0.12 0.06 -0.04 3.15 3.01 1dg7A1 PHE 71 HB3 -0.08 0.08 0.00 -0.04 3.06 3.03 1dg7A1 PHE 71 HD2 -0.10 -0.02 -0.13 -0.04 7.28 6.99 1dg7A1 PHE 71 HE2 -0.19 -0.01 -0.11 -0.04 7.38 7.03 1dg7A1 PHE 71 HZ 0.21 0.03 -0.06 -0.04 7.32 7.46 1dg7A1 MET 72 H -0.57 0.09 0.15 -0.55 8.47 7.59 1dg7A1 MET 72 HA -0.33 0.17 0.80 -0.75 4.52 4.40 1dg7A1 MET 72 HB2 -0.24 -0.04 0.17 -0.04 2.15 2.01 1dg7A1 MET 72 HB3 -0.19 -0.02 -0.02 -0.04 2.03 1.76 1dg7A1 MET 72 HG2 -0.11 0.01 -0.02 -0.04 2.63 2.47 1dg7A1 MET 72 HG3 -0.12 0.13 -0.06 -0.04 2.56 2.47 1dg7A1 MET 72 HE3 -0.03 0.00 0.01 -0.04 2.10 2.03 1dg7A1 ALA 73 H -0.34 0.27 -0.04 -0.55 8.40 7.75 1dg7A1 ALA 73 HA -0.13 0.16 0.67 -0.75 4.34 4.28 1dg7A1 ALA 73 HB3 -1.02 0.01 -0.12 -0.04 1.41 0.25 1dg7A1 SER 74 H 0.08 0.16 -0.04 -0.55 8.46 8.11 1dg7A1 SER 74 HA -0.00 -0.00 0.53 -0.75 4.49 4.26 1dg7A1 SER 74 HB2 0.05 0.03 0.04 -0.04 3.95 4.03 1dg7A1 SER 74 HB3 0.03 -0.04 0.09 -0.04 3.93 3.97 1dg7A1 GLY 75 H 0.02 0.11 0.25 -0.55 8.43 8.27 1dg7A1 GLY 75 HA2 0.06 -0.03 0.36 -0.51 4.01 3.89 1dg7A1 GLY 75 HA3 0.16 0.18 0.66 -0.51 4.01 4.50 1dg7A1 ALA 76 H -0.09 0.39 -0.02 -0.55 8.40 8.14 1dg7A1 ALA 76 HA -0.03 0.25 0.96 -0.75 4.34 4.76 1dg7A1 ALA 76 HB3 -0.54 -0.01 -0.22 -0.04 1.41 0.59 1dg7A1 GLU 77 H -0.08 0.78 0.35 -0.55 8.60 9.11 1dg7A1 GLU 77 HA -0.07 0.10 0.87 -0.75 4.29 4.43 1dg7A1 GLU 77 HB2 -0.03 0.00 0.08 -0.04 2.09 2.11 1dg7A1 GLU 77 HB3 -0.03 0.01 0.25 -0.04 1.99 2.18 1dg7A1 GLU 77 HG2 -0.04 0.03 -0.34 -0.04 2.34 1.95 1dg7A1 GLU 77 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.27 1dg7A1 VAL 78 H -0.09 0.20 0.15 -0.55 8.24 7.95 1dg7A1 VAL 78 HA -0.08 0.20 0.81 -0.75 4.13 4.30 1dg7A1 VAL 78 HB -0.04 0.01 0.16 -0.04 2.12 2.20 1dg7A1 VAL 78 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.85 1dg7A1 VAL 78 HG23 -0.11 0.06 -0.10 -0.04 0.95 0.75 1dg7A1 VAL 79 H -0.04 0.62 0.37 -0.55 8.24 8.63 1dg7A1 VAL 79 HA -0.03 0.17 0.79 -0.75 4.13 4.31 1dg7A1 VAL 79 HB -0.03 -0.18 0.06 -0.04 2.12 1.93 1dg7A1 VAL 79 HG13 -0.03 0.06 -0.29 -0.04 0.97 0.66 1dg7A1 VAL 79 HG23 -0.04 0.01 -0.18 -0.04 0.95 0.70 1dg7A1 GLY 80 H -0.02 0.11 0.15 -0.55 8.43 8.13 1dg7A1 GLY 80 HA2 -0.03 0.51 0.95 -0.51 4.01 4.92 1dg7A1 GLY 80 HA3 -0.02 0.00 0.34 -0.51 4.01 3.82 1dg7A1 SER 81 H -0.03 0.14 0.03 -0.55 8.46 8.04 1dg7A1 SER 81 HA -0.03 0.25 0.79 -0.75 4.49 4.74 1dg7A1 SER 81 HB2 -0.02 -0.01 0.12 -0.04 3.95 4.00 1dg7A1 SER 81 HB3 -0.02 0.12 -0.13 -0.04 3.93 3.86 1dg7A1 LEU 82 H -0.05 0.21 0.11 -0.55 8.37 8.09 1dg7A1 LEU 82 HA -0.10 0.11 0.35 -0.75 4.35 3.96 1dg7A1 LEU 82 HB2 -0.08 -0.02 0.11 -0.04 1.64 1.61 1dg7A1 LEU 82 HB3 -0.21 0.08 -0.04 -0.04 1.64 1.43 1dg7A1 LEU 82 HG -0.09 -0.03 -0.09 -0.04 1.64 1.39 1dg7A1 LEU 82 HD13 -0.47 0.04 -0.14 -0.04 0.93 0.32 1dg7A1 LEU 82 HD23 -0.14 -0.00 -0.06 -0.04 0.89 0.64 1dg7A1 GLU 83 H -0.07 0.05 -0.10 -0.55 8.60 7.94 1dg7A1 GLU 83 HA -0.10 0.18 0.32 -0.75 4.29 3.94 1dg7A1 GLU 83 HB2 -0.02 0.10 -0.03 -0.04 2.09 2.11 1dg7A1 GLU 83 HB3 -0.02 0.04 0.05 -0.04 1.99 2.03 1dg7A1 GLU 83 HG2 -0.01 0.00 0.02 -0.04 2.34 2.31 1dg7A1 GLU 83 HG3 -0.03 -0.25 -0.02 -0.04 2.34 2.00 1dg7A1 GLU 84 H -0.04 -0.02 -0.39 -0.55 8.60 7.60 1dg7A1 GLU 84 HA -0.03 0.11 0.30 -0.75 4.29 3.92 1dg7A1 GLU 84 HB2 -0.03 -0.00 0.06 -0.04 2.09 2.07 1dg7A1 GLU 84 HB3 -0.02 0.08 0.02 -0.04 1.99 2.02 1dg7A1 GLU 84 HG2 -0.02 0.09 0.01 -0.04 2.34 2.38 1dg7A1 GLU 84 HG3 -0.02 -0.08 -0.01 -0.04 2.34 2.19 1dg7A1 ALA 85 H -0.06 0.17 -0.44 -0.55 8.40 7.53 1dg7A1 ALA 85 HA -0.03 0.10 0.50 -0.75 4.34 4.16 1dg7A1 ALA 85 HB3 -0.05 -0.00 -0.01 -0.04 1.41 1.31 1dg7A1 LEU 86 H -0.09 0.36 -0.15 -0.55 8.37 7.94 1dg7A1 LEU 86 HA -0.04 0.16 0.63 -0.75 4.35 4.34 1dg7A1 LEU 86 HB2 -0.14 -0.01 0.06 -0.04 1.64 1.51 1dg7A1 LEU 86 HB3 -0.07 0.08 0.10 -0.04 1.64 1.70 1dg7A1 LEU 86 HG -0.18 0.08 -0.03 -0.04 1.64 1.48 1dg7A1 LEU 86 HD13 -0.45 -0.02 -0.07 -0.04 0.93 0.35 1dg7A1 LEU 86 HD23 -0.05 0.01 -0.21 -0.04 0.89 0.60 1dg7A1 THR 87 H -0.02 0.18 -0.53 -0.55 8.28 7.36 1dg7A1 THR 87 HA -0.01 0.13 0.44 -0.75 4.39 4.20 1dg7A1 THR 87 HB -0.00 -0.05 -0.02 -0.04 4.32 4.21 1dg7A1 THR 87 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 1dg7A1 SER 88 H -0.00 0.06 -0.13 -0.55 8.46 7.85 1dg7A1 SER 88 HA 0.01 0.06 0.45 -0.75 4.49 4.25 1dg7A1 SER 88 HB2 0.02 0.04 -0.05 -0.04 3.95 3.92 1dg7A1 SER 88 HB3 0.04 -0.00 0.03 -0.04 3.93 3.95 1dg7A1 PRO 89 HA -0.02 0.14 0.37 -0.51 4.44 4.42 1dg7A1 PRO 89 HB2 0.01 -0.02 0.02 -0.04 2.28 2.24 1dg7A1 PRO 89 HB3 -0.00 0.00 0.09 -0.04 2.02 2.08 1dg7A1 PRO 89 HG2 0.01 -0.03 0.10 -0.04 2.03 2.07 1dg7A1 PRO 89 HG3 0.01 0.06 0.12 -0.04 2.03 2.17 1dg7A1 PRO 89 HD2 0.02 0.05 0.20 -0.04 3.68 3.91 1dg7A1 PRO 89 HD3 0.01 0.12 0.28 -0.04 3.65 4.02 1dg7A1 GLU 90 H -0.00 0.03 -0.27 -0.55 8.60 7.81 1dg7A1 GLU 90 HA -0.17 0.29 0.82 -0.75 4.29 4.48 1dg7A1 GLU 90 HB2 0.01 -0.10 0.13 -0.04 2.09 2.09 1dg7A1 GLU 90 HB3 -0.19 -0.01 0.07 -0.04 1.99 1.83 1dg7A1 GLU 90 HG2 -0.10 0.17 0.04 -0.04 2.34 2.41 1dg7A1 GLU 90 HG3 -0.03 -0.08 -0.04 -0.04 2.34 2.15 1dg7A1 THR 91 H -0.24 0.71 0.20 -0.55 8.28 8.40 1dg7A1 THR 91 HA 0.01 0.23 1.08 -0.75 4.39 4.96 1dg7A1 THR 91 HB -0.09 -0.00 0.12 -0.04 4.32 4.31 1dg7A1 THR 91 HG23 0.02 -0.04 -0.25 -0.04 1.22 0.91 1dg7A1 TRP 92 H 0.23 0.70 0.31 -0.55 7.97 8.66 1dg7A1 TRP 92 HA 0.10 0.20 1.03 -0.75 4.62 5.21 1dg7A1 TRP 92 HB2 0.07 0.07 0.10 -0.04 3.23 3.44 1dg7A1 TRP 92 HB3 0.11 -0.05 -0.10 -0.04 3.23 3.15 1dg7A1 TRP 92 HD1 -0.00 0.06 -0.19 -0.04 7.22 7.05 1dg7A1 TRP 92 HE1 -0.23 0.04 -0.14 -0.04 10.20 9.83 1dg7A1 TRP 92 HE3 0.12 0.01 -0.45 -0.04 7.59 7.23 1dg7A1 TRP 92 HZ2 -0.03 0.01 -0.10 -0.04 7.44 7.29 1dg7A1 TRP 92 HZ3 0.06 0.08 -0.26 -0.04 7.13 6.98 1dg7A1 TRP 92 HH2 0.04 -0.04 -0.14 -0.04 7.19 7.01 1dg7A1 VAL 93 H 0.28 0.91 0.37 -0.55 8.24 9.25 1dg7A1 VAL 93 HA 0.20 0.14 0.91 -0.75 4.13 4.63 1dg7A1 VAL 93 HB 0.31 0.03 0.25 -0.04 2.12 2.67 1dg7A1 VAL 93 HG13 0.15 -0.03 -0.12 -0.04 0.97 0.93 1dg7A1 VAL 93 HG23 0.10 0.01 -0.06 -0.04 0.95 0.95 1dg7A1 ILE 94 H 0.22 0.65 0.34 -0.55 8.25 8.90 1dg7A1 ILE 94 HA 0.49 0.31 1.02 -0.75 4.18 5.24 1dg7A1 ILE 94 HB 0.41 -0.02 0.13 -0.04 1.89 2.36 1dg7A1 ILE 94 HG12 0.24 0.06 -0.16 -0.04 1.49 1.58 1dg7A1 ILE 94 HG13 0.16 -0.05 -0.28 -0.04 1.21 0.99 1dg7A1 ILE 94 HG23 0.46 0.05 -0.19 -0.04 0.93 1.20 1dg7A1 ILE 94 HD13 0.29 -0.00 -0.12 -0.04 0.88 1.01 1dg7A1 GLY 95 H -0.14 0.13 0.07 -0.55 8.43 7.94 1dg7A1 GLY 95 HA2 -1.55 0.09 0.27 -0.51 4.01 2.31 1dg7A1 GLY 95 HA3 -0.26 0.20 0.76 -0.51 4.01 4.20 1dg7A1 GLY 96 H -0.16 -0.11 0.15 -0.55 8.43 7.76 1dg7A1 GLY 96 HA2 -0.30 0.26 0.34 -0.51 4.01 3.80 1dg7A1 GLY 96 HA3 -0.14 0.06 0.36 -0.51 4.01 3.78 1dg7A1 GLY 97 H -0.06 0.16 0.13 -0.55 8.43 8.11 1dg7A1 GLY 97 HA2 0.04 0.30 0.42 -0.51 4.01 4.26 1dg7A1 GLY 97 HA3 -0.03 0.02 0.41 -0.51 4.01 3.90 1dg7A1 GLN 98 H -0.06 0.03 -0.07 -0.55 8.47 7.82 1dg7A1 GLN 98 HA -0.03 0.16 0.39 -0.75 4.36 4.12 1dg7A1 GLN 98 HB2 -0.06 -0.13 0.09 -0.04 2.15 2.01 1dg7A1 GLN 98 HB3 -0.04 0.08 -0.01 -0.04 2.02 2.02 1dg7A1 GLN 98 HG2 -0.03 0.09 0.04 -0.04 2.40 2.46 1dg7A1 GLN 98 HG3 -0.04 -0.07 0.08 -0.04 2.39 2.32 1dg7A1 GLN 98 HE21 -0.04 0.03 0.02 -0.04 6.97 6.94 1dg7A1 GLN 98 HE22 -0.03 0.01 0.03 -0.04 7.69 7.66 1dg7A1 VAL 99 H -0.12 -0.04 -0.29 -0.55 8.24 7.24 1dg7A1 VAL 99 HA -0.04 0.09 0.34 -0.75 4.13 3.76 1dg7A1 VAL 99 HB -0.18 0.04 -0.33 -0.04 2.12 1.61 1dg7A1 VAL 99 HG13 -0.04 0.03 -0.19 -0.04 0.97 0.74 1dg7A1 VAL 99 HG23 -0.06 -0.02 -0.06 -0.04 0.95 0.76 1dg7A1 TYR 100 H -0.16 0.51 -0.21 -0.55 8.29 7.88 1dg7A1 TYR 100 HA 0.02 0.06 0.33 -0.75 4.56 4.22 1dg7A1 TYR 100 HB2 -0.17 0.10 0.12 -0.04 3.06 3.07 1dg7A1 TYR 100 HB3 -0.24 0.01 -0.05 -0.04 2.98 2.66 1dg7A1 TYR 100 HD2 -0.07 0.01 -0.13 -0.04 7.15 6.92 1dg7A1 TYR 100 HE2 0.15 0.11 -0.14 -0.04 6.85 6.93 1dg7A1 ALA 101 H 0.04 0.41 -0.16 -0.55 8.40 8.15 1dg7A1 ALA 101 HA 0.02 0.03 0.42 -0.75 4.34 4.06 1dg7A1 ALA 101 HB3 0.00 0.03 0.11 -0.04 1.41 1.50 1dg7A1 LEU 102 H 0.03 0.34 -0.24 -0.55 8.37 7.96 1dg7A1 LEU 102 HA 0.07 0.02 0.39 -0.75 4.35 4.08 1dg7A1 LEU 102 HB2 0.01 0.10 0.10 -0.04 1.64 1.81 1dg7A1 LEU 102 HB3 0.01 0.08 0.07 -0.04 1.64 1.76 1dg7A1 LEU 102 HG 0.01 -0.01 -0.04 -0.04 1.64 1.56 1dg7A1 LEU 102 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 1dg7A1 LEU 102 HD23 -0.02 -0.03 -0.09 -0.04 0.89 0.70 1dg7A1 ALA 103 H 0.10 0.50 -0.15 -0.55 8.40 8.30 1dg7A1 ALA 103 HA 0.22 0.12 0.66 -0.75 4.34 4.59 1dg7A1 ALA 103 HB3 0.09 -0.01 0.01 -0.04 1.41 1.46 1dg7A1 LEU 104 H 0.16 0.37 -0.23 -0.55 8.37 8.12 1dg7A1 LEU 104 HA 0.24 -0.01 0.29 -0.75 4.35 4.11 1dg7A1 LEU 104 HB2 0.10 0.00 0.15 -0.04 1.64 1.85 1dg7A1 LEU 104 HB3 0.14 0.00 0.00 -0.04 1.64 1.74 1dg7A1 LEU 104 HG 0.06 -0.04 -0.06 -0.04 1.64 1.55 1dg7A1 LEU 104 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.85 1dg7A1 LEU 104 HD23 0.37 -0.02 -0.09 -0.04 0.89 1.12 1dg7A1 PRO 105 HA 0.02 0.08 0.42 -0.51 4.44 4.45 1dg7A1 PRO 105 HB2 -0.25 0.02 -0.02 -0.04 2.28 1.99 1dg7A1 PRO 105 HB3 -0.05 -0.04 0.08 -0.04 2.02 1.97 1dg7A1 PRO 105 HG2 0.08 0.09 0.00 -0.04 2.03 2.16 1dg7A1 PRO 105 HG3 0.03 -0.02 0.04 -0.04 2.03 2.03 1dg7A1 PRO 105 HD2 0.17 0.14 -0.28 -0.04 3.68 3.67 1dg7A1 PRO 105 HD3 0.09 0.06 0.04 -0.04 3.65 3.81 1dg7A1 TYR 106 H 0.30 0.36 -0.44 -0.55 8.29 7.97 1dg7A1 TYR 106 HA 0.01 0.07 0.55 -0.75 4.56 4.43 1dg7A1 TYR 106 HB2 0.04 0.12 0.05 -0.04 3.06 3.22 1dg7A1 TYR 106 HB3 0.01 -0.00 0.07 -0.04 2.98 3.02 1dg7A1 TYR 106 HD2 0.02 0.07 0.00 -0.04 7.15 7.20 1dg7A1 TYR 106 HE2 0.01 0.02 -0.02 -0.04 6.85 6.81 1dg7A1 ALA 107 H 0.21 0.34 -0.23 -0.55 8.40 8.17 1dg7A1 ALA 107 HA 0.12 0.15 0.71 -0.75 4.34 4.56 1dg7A1 ALA 107 HB3 0.32 -0.00 -0.02 -0.04 1.41 1.67 1dg7A1 THR 108 H 0.10 0.48 0.42 -0.55 8.28 8.73 1dg7A1 THR 108 HA -0.15 0.14 0.95 -0.75 4.39 4.58 1dg7A1 THR 108 HB 0.01 0.07 0.32 -0.04 4.32 4.67 1dg7A1 THR 108 HG23 -0.07 -0.01 -0.07 -0.04 1.22 1.03 1dg7A1 ARG 109 H 0.30 0.25 0.30 -0.55 8.46 8.76 1dg7A1 ARG 109 HA 0.53 0.33 0.95 -0.75 4.34 5.39 1dg7A1 ARG 109 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.89 1dg7A1 ARG 109 HB3 0.29 -0.02 -0.03 -0.04 1.80 1.99 1dg7A1 ARG 109 HG2 0.25 0.07 0.14 -0.04 1.67 2.09 1dg7A1 ARG 109 HG3 0.13 0.01 -0.21 -0.04 1.67 1.56 1dg7A1 ARG 109 HD2 0.12 -0.01 -0.03 -0.04 3.22 3.25 1dg7A1 ARG 109 HD3 0.06 0.01 -0.08 -0.04 3.22 3.17 1dg7A1 CYS 110 H 0.25 0.61 0.29 -0.55 8.50 9.11 1dg7A1 CYS 110 HA 0.12 0.28 0.93 -0.75 4.58 5.16 1dg7A1 CYS 110 HB2 -0.39 -0.09 0.02 -0.04 2.97 2.47 1dg7A1 CYS 110 HB3 -0.53 -0.01 -0.09 -0.04 2.97 2.30 1dg7A1 GLU 111 H 0.09 0.68 0.35 -0.55 8.60 9.17 1dg7A1 GLU 111 HA 0.01 0.22 1.04 -0.75 4.29 4.81 1dg7A1 GLU 111 HB2 -0.07 -0.00 0.24 -0.04 2.09 2.22 1dg7A1 GLU 111 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 1dg7A1 GLU 111 HG2 0.26 -0.02 -0.11 -0.04 2.34 2.43 1dg7A1 GLU 111 HG3 -0.18 0.02 -0.01 -0.04 2.34 2.13 1dg7A1 VAL 112 H -0.14 0.66 0.28 -0.55 8.24 8.49 1dg7A1 VAL 112 HA -0.66 0.34 1.14 -0.75 4.13 4.19 1dg7A1 VAL 112 HB -0.26 -0.06 0.02 -0.04 2.12 1.77 1dg7A1 VAL 112 HG13 -0.54 -0.01 -0.26 -0.04 0.97 0.12 1dg7A1 VAL 112 HG23 -1.39 0.00 -0.28 -0.04 0.95 -0.76 1dg7A1 THR 113 H -0.18 0.60 0.42 -0.55 8.28 8.56 1dg7A1 THR 113 HA -0.01 0.26 1.03 -0.75 4.39 4.91 1dg7A1 THR 113 HB 0.08 -0.08 0.24 -0.04 4.32 4.51 1dg7A1 THR 113 HG23 0.04 -0.02 -0.19 -0.04 1.22 1.01 1dg7A1 GLU 114 H 0.03 0.62 0.29 -0.55 8.60 8.99 1dg7A1 GLU 114 HA 0.02 0.29 0.93 -0.75 4.29 4.78 1dg7A1 GLU 114 HB2 0.14 0.02 -0.03 -0.04 2.09 2.18 1dg7A1 GLU 114 HB3 -0.01 -0.07 0.08 -0.04 1.99 1.95 1dg7A1 GLU 114 HG2 0.20 -0.04 -0.42 -0.04 2.34 2.05 1dg7A1 GLU 114 HG3 0.09 0.08 -0.16 -0.04 2.34 2.32 1dg7A1 VAL 115 H -0.14 0.84 0.28 -0.55 8.24 8.67 1dg7A1 VAL 115 HA 0.00 0.19 0.91 -0.75 4.13 4.48 1dg7A1 VAL 115 HB -0.89 -0.05 -0.02 -0.04 2.12 1.12 1dg7A1 VAL 115 HG13 -0.53 -0.01 -0.19 -0.04 0.97 0.20 1dg7A1 VAL 115 HG23 -0.66 0.02 -0.26 -0.04 0.95 0.01 1dg7A1 ASP 116 H 0.12 0.75 0.18 -0.55 8.40 8.91 1dg7A1 ASP 116 HA 0.01 0.03 0.56 -0.75 4.63 4.47 1dg7A1 ASP 116 HB2 -0.46 0.01 -0.01 -0.04 2.71 2.21 1dg7A1 ASP 116 HB3 -0.30 -0.06 0.26 -0.04 2.70 2.57 1dg7A1 ILE 117 H -0.08 0.43 0.20 -0.55 8.25 8.25 1dg7A1 ILE 117 HA -0.04 0.15 0.82 -0.75 4.18 4.36 1dg7A1 ILE 117 HB -0.09 -0.00 -0.19 -0.04 1.89 1.57 1dg7A1 ILE 117 HG12 0.04 0.08 -0.23 -0.04 1.49 1.34 1dg7A1 ILE 117 HG13 0.03 -0.01 0.06 -0.04 1.21 1.25 1dg7A1 ILE 117 HG23 -0.16 0.02 -0.05 -0.04 0.93 0.70 1dg7A1 ILE 117 HD13 0.15 0.00 -0.02 -0.04 0.88 0.97 1dg7A1 GLY 118 H -0.00 0.19 0.11 -0.55 8.43 8.19 1dg7A1 GLY 118 HA2 0.01 0.02 0.65 -0.51 4.01 4.18 1dg7A1 GLY 118 HA3 0.01 0.05 0.36 -0.51 4.01 3.92 1dg7A1 LEU 119 H 0.03 0.11 0.06 -0.55 8.37 8.02 1dg7A1 LEU 119 HA 0.06 0.22 0.78 -0.75 4.35 4.65 1dg7A1 LEU 119 HB2 0.09 -0.03 -0.47 -0.04 1.64 1.19 1dg7A1 LEU 119 HB3 0.10 -0.14 0.13 -0.04 1.64 1.69 1dg7A1 LEU 119 HG 0.12 0.02 -0.06 -0.04 1.64 1.68 1dg7A1 LEU 119 HD13 0.11 0.02 0.01 -0.04 0.93 1.02 1dg7A1 LEU 119 HD23 0.32 -0.02 -0.06 -0.04 0.89 1.09 1dg7A1 PRO 120 HA 0.03 -0.03 0.44 -0.51 4.44 4.37 1dg7A1 PRO 120 HB2 0.03 0.05 -0.00 -0.04 2.28 2.31 1dg7A1 PRO 120 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 1dg7A1 PRO 120 HG2 0.02 0.06 0.03 -0.04 2.03 2.10 1dg7A1 PRO 120 HG3 0.02 0.01 0.05 -0.04 2.03 2.06 1dg7A1 PRO 120 HD2 0.03 0.16 0.08 -0.04 3.68 3.91 1dg7A1 PRO 120 HD3 0.03 0.06 -0.19 -0.04 3.65 3.51 1dg7A1 ARG 121 H 0.03 0.07 0.18 -0.55 8.46 8.19 1dg7A1 ARG 121 HA 0.04 0.04 0.49 -0.75 4.34 4.16 1dg7A1 ARG 121 HB2 0.02 -0.02 0.06 -0.04 1.90 1.92 1dg7A1 ARG 121 HB3 0.02 0.03 0.02 -0.04 1.80 1.82 1dg7A1 ARG 121 HG2 0.04 -0.06 -0.05 -0.04 1.67 1.56 1dg7A1 ARG 121 HG3 0.03 -0.04 0.11 -0.04 1.67 1.73 1dg7A1 ARG 121 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.11 1dg7A1 ARG 121 HD3 0.01 0.22 0.03 -0.04 3.22 3.45 1dg7A1 GLU 122 H 0.02 0.15 0.22 -0.55 8.60 8.45 1dg7A1 GLU 122 HA 0.01 0.17 0.81 -0.75 4.29 4.53 1dg7A1 GLU 122 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 1dg7A1 GLU 122 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 1dg7A1 GLU 122 HG2 0.02 0.01 -0.06 -0.04 2.34 2.27 1dg7A1 GLU 122 HG3 0.03 0.16 -0.35 -0.04 2.34 2.13 1dg7A1 ALA 123 H 0.01 0.14 0.14 -0.55 8.40 8.14 1dg7A1 ALA 123 HA 0.00 0.04 0.48 -0.75 4.34 4.11 1dg7A1 ALA 123 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1dg7A1 GLY 124 H -0.00 0.15 0.21 -0.55 8.43 8.24 1dg7A1 GLY 124 HA2 -0.01 -0.00 0.37 -0.51 4.01 3.86 1dg7A1 GLY 124 HA3 -0.00 0.13 0.67 -0.51 4.01 4.29 1dg7A1 ASP 125 H 0.00 0.29 -0.14 -0.55 8.40 8.01 1dg7A1 ASP 125 HA 0.00 0.03 0.55 -0.75 4.63 4.46 1dg7A1 ASP 125 HB2 0.01 0.03 0.13 -0.04 2.71 2.85 1dg7A1 ASP 125 HB3 0.02 0.09 0.09 -0.04 2.70 2.86 1dg7A1 ALA 126 H -0.00 0.62 0.39 -0.55 8.40 8.86 1dg7A1 ALA 126 HA -0.02 0.06 0.73 -0.75 4.34 4.36 1dg7A1 ALA 126 HB3 -0.02 -0.06 0.14 -0.04 1.41 1.43 1dg7A1 LEU 127 H -0.02 0.15 0.18 -0.55 8.37 8.13 1dg7A1 LEU 127 HA -0.01 0.20 1.08 -0.75 4.35 4.87 1dg7A1 LEU 127 HB2 -0.04 -0.05 -0.01 -0.04 1.64 1.50 1dg7A1 LEU 127 HB3 -0.05 0.19 -0.03 -0.04 1.64 1.72 1dg7A1 LEU 127 HG -0.01 -0.02 -0.34 -0.04 1.64 1.24 1dg7A1 LEU 127 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.81 1dg7A1 LEU 127 HD23 0.02 0.01 -0.20 -0.04 0.89 0.68 1dg7A1 ALA 128 H -0.11 0.62 0.24 -0.55 8.40 8.60 1dg7A1 ALA 128 HA -0.64 0.02 0.43 -0.75 4.34 3.39 1dg7A1 ALA 128 HB3 -0.55 0.00 0.02 -0.04 1.41 0.85 1dg7A1 PRO 129 HA -0.20 0.06 0.53 -0.51 4.44 4.32 1dg7A1 PRO 129 HB2 -0.20 0.09 -0.09 -0.04 2.28 2.04 1dg7A1 PRO 129 HB3 -0.20 -0.00 -0.06 -0.04 2.02 1.71 1dg7A1 PRO 129 HG2 -0.96 0.02 -0.09 -0.04 2.03 0.96 1dg7A1 PRO 129 HG3 -0.64 0.06 -0.08 -0.04 2.03 1.33 1dg7A1 PRO 129 HD2 -2.28 0.05 0.12 -0.04 3.68 1.54 1dg7A1 PRO 129 HD3 -0.73 0.08 0.07 -0.04 3.65 3.04 1dg7A1 VAL 130 H -0.10 0.12 0.09 -0.55 8.24 7.80 1dg7A1 VAL 130 HA -0.09 0.17 0.81 -0.75 4.13 4.26 1dg7A1 VAL 130 HB -0.03 -0.05 0.06 -0.04 2.12 2.06 1dg7A1 VAL 130 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.76 1dg7A1 VAL 130 HG23 -0.05 0.01 -0.07 -0.04 0.95 0.80 1dg7A1 LEU 131 H -0.16 0.18 0.02 -0.55 8.37 7.86 1dg7A1 LEU 131 HA -0.09 0.09 0.72 -0.75 4.35 4.31 1dg7A1 LEU 131 HB2 -0.49 -0.01 0.05 -0.04 1.64 1.15 1dg7A1 LEU 131 HB3 -0.71 0.06 -0.05 -0.04 1.64 0.90 1dg7A1 LEU 131 HG -0.34 0.02 -0.17 -0.04 1.64 1.11 1dg7A1 LEU 131 HD13 -1.49 -0.00 -0.14 -0.04 0.93 -0.74 1dg7A1 LEU 131 HD23 -0.65 0.02 -0.29 -0.04 0.89 -0.07 1dg7A1 ASP 132 H 0.25 0.12 0.10 -0.55 8.40 8.32 1dg7A1 ASP 132 HA 0.07 0.19 0.63 -0.75 4.63 4.77 1dg7A1 ASP 132 HB2 0.06 -0.09 0.18 -0.04 2.71 2.82 1dg7A1 ASP 132 HB3 0.08 0.08 0.05 -0.04 2.70 2.87 1dg7A1 GLU 133 H 0.07 0.13 0.12 -0.55 8.60 8.37 1dg7A1 GLU 133 HA 0.10 0.25 0.42 -0.75 4.29 4.30 1dg7A1 GLU 133 HB2 0.04 -0.05 0.13 -0.04 2.09 2.17 1dg7A1 GLU 133 HB3 0.03 0.04 0.11 -0.04 1.99 2.13 1dg7A1 GLU 133 HG2 0.05 -0.02 0.00 -0.04 2.34 2.33 1dg7A1 GLU 133 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 1dg7A1 THR 134 H 0.06 0.01 -0.46 -0.55 8.28 7.34 1dg7A1 THR 134 HA -0.09 0.10 0.50 -0.75 4.39 4.15 1dg7A1 THR 134 HB -0.30 0.02 0.08 -0.04 4.32 4.08 1dg7A1 THR 134 HG23 -0.08 -0.02 -0.02 -0.04 1.22 1.06 1dg7A1 TRP 135 H 0.24 0.23 -0.26 -0.55 7.97 7.64 1dg7A1 TRP 135 HA -0.04 0.26 0.68 -0.75 4.62 4.76 1dg7A1 TRP 135 HB2 -0.02 0.08 -0.05 -0.04 3.23 3.20 1dg7A1 TRP 135 HB3 0.09 -0.03 -0.15 -0.04 3.23 3.10 1dg7A1 TRP 135 HD1 -0.05 -0.06 -0.06 -0.04 7.22 7.01 1dg7A1 TRP 135 HE1 -0.01 -0.01 -0.10 -0.04 10.20 10.03 1dg7A1 TRP 135 HE3 0.09 -0.02 -0.37 -0.04 7.59 7.25 1dg7A1 TRP 135 HZ2 0.04 0.09 -0.16 -0.04 7.44 7.37 1dg7A1 TRP 135 HZ3 0.11 0.08 -0.77 -0.04 7.13 6.52 1dg7A1 TRP 135 HH2 0.07 -0.05 -0.59 -0.04 7.19 6.58 1dg7A1 ARG 136 H 0.01 0.69 0.40 -0.55 8.46 9.02 1dg7A1 ARG 136 HA 0.06 0.10 0.81 -0.75 4.34 4.57 1dg7A1 ARG 136 HB2 -0.76 -0.01 0.14 -0.04 1.90 1.23 1dg7A1 ARG 136 HB3 -0.04 -0.02 0.06 -0.04 1.80 1.76 1dg7A1 ARG 136 HG2 -0.03 -0.01 -0.04 -0.04 1.67 1.55 1dg7A1 ARG 136 HG3 -0.10 0.06 -0.11 -0.04 1.67 1.47 1dg7A1 ARG 136 HD2 -0.17 -0.00 -0.02 -0.04 3.22 2.99 1dg7A1 ARG 136 HD3 0.04 -0.04 -0.01 -0.04 3.22 3.17 1dg7A1 GLY 137 H 0.08 0.17 0.17 -0.55 8.43 8.31 1dg7A1 GLY 137 HA2 -0.02 0.39 1.20 -0.51 4.01 5.07 1dg7A1 GLY 137 HA3 -0.32 -0.04 0.25 -0.51 4.01 3.39 1dg7A1 GLU 138 H -0.18 0.50 0.33 -0.55 8.60 8.70 1dg7A1 GLU 138 HA -0.07 0.13 0.85 -0.75 4.29 4.44 1dg7A1 GLU 138 HB2 -0.08 -0.06 0.11 -0.04 2.09 2.02 1dg7A1 GLU 138 HB3 -0.07 0.02 0.06 -0.04 1.99 1.96 1dg7A1 GLU 138 HG2 0.00 -0.00 -0.03 -0.04 2.34 2.27 1dg7A1 GLU 138 HG3 0.05 -0.03 -0.29 -0.04 2.34 2.03 1dg7A1 THR 139 H -0.17 0.18 0.16 -0.55 8.28 7.89 1dg7A1 THR 139 HA -0.60 0.16 0.97 -0.75 4.39 4.17 1dg7A1 THR 139 HB -0.29 -0.02 0.08 -0.04 4.32 4.05 1dg7A1 THR 139 HG23 -0.92 0.07 -0.04 -0.04 1.22 0.29 1dg7A1 GLY 140 H -0.53 0.58 0.32 -0.55 8.43 8.25 1dg7A1 GLY 140 HA2 -0.23 0.12 0.79 -0.51 4.01 4.18 1dg7A1 GLY 140 HA3 -0.28 -0.00 0.42 -0.51 4.01 3.64 1dg7A1 GLU 141 H -0.19 0.09 0.16 -0.55 8.60 8.12 1dg7A1 GLU 141 HA -0.20 0.05 0.52 -0.75 4.29 3.91 1dg7A1 GLU 141 HB2 -0.11 -0.03 0.10 -0.04 2.09 2.01 1dg7A1 GLU 141 HB3 -0.06 0.11 0.05 -0.04 1.99 2.04 1dg7A1 GLU 141 HG2 -0.10 -0.03 0.09 -0.04 2.34 2.27 1dg7A1 GLU 141 HG3 -0.06 0.01 0.05 -0.04 2.34 2.31 1dg7A1 TRP 142 H 0.02 0.06 0.18 -0.55 7.97 7.68 1dg7A1 TRP 142 HA -0.29 0.14 0.44 -0.75 4.62 4.15 1dg7A1 TRP 142 HB2 -0.18 -0.04 0.14 -0.04 3.23 3.11 1dg7A1 TRP 142 HB3 -0.29 0.00 -0.00 -0.04 3.23 2.89 1dg7A1 TRP 142 HD1 -0.12 -0.01 0.03 -0.04 7.22 7.08 1dg7A1 TRP 142 HE1 -0.08 0.00 -0.03 -0.04 10.20 10.05 1dg7A1 TRP 142 HE3 -0.27 0.05 -0.20 -0.04 7.59 7.13 1dg7A1 TRP 142 HZ2 -0.04 0.01 -0.08 -0.04 7.44 7.29 1dg7A1 TRP 142 HZ3 -0.11 0.04 -0.33 -0.04 7.13 6.69 1dg7A1 TRP 142 HH2 -0.05 -0.03 -0.21 -0.04 7.19 6.86 1dg7A1 ARG 143 H -0.23 0.59 0.47 -0.55 8.46 8.74 1dg7A1 ARG 143 HA -0.10 0.14 0.80 -0.75 4.34 4.43 1dg7A1 ARG 143 HB2 -0.96 -0.05 0.00 -0.04 1.90 0.85 1dg7A1 ARG 143 HB3 -0.17 -0.01 0.07 -0.04 1.80 1.65 1dg7A1 ARG 143 HG2 -0.15 0.02 -0.12 -0.04 1.67 1.38 1dg7A1 ARG 143 HG3 -0.33 0.22 -0.20 -0.04 1.67 1.32 1dg7A1 ARG 143 HD2 -0.24 -0.06 -0.07 -0.04 3.22 2.81 1dg7A1 ARG 143 HD3 -0.06 -0.02 -0.03 -0.04 3.22 3.06 1dg7A1 PHE 144 H 0.14 0.17 0.14 -0.55 8.34 8.24 1dg7A1 PHE 144 HA 0.05 0.18 0.90 -0.75 4.62 4.99 1dg7A1 PHE 144 HB2 0.01 -0.04 0.11 -0.04 3.15 3.19 1dg7A1 PHE 144 HB3 0.03 0.09 -0.08 -0.04 3.06 3.05 1dg7A1 PHE 144 HD2 -0.01 0.04 -0.14 -0.04 7.28 7.14 1dg7A1 PHE 144 HE2 -0.06 0.05 0.01 -0.04 7.38 7.33 1dg7A1 PHE 144 HZ -0.09 -0.02 -0.00 -0.04 7.32 7.17 1dg7A1 SER 145 H 0.32 0.76 0.18 -0.55 8.46 9.17 1dg7A1 SER 145 HA 0.28 0.10 0.64 -0.75 4.49 4.75 1dg7A1 SER 145 HB2 0.15 0.03 0.07 -0.04 3.95 4.17 1dg7A1 SER 145 HB3 0.20 0.21 0.16 -0.04 3.93 4.46 1dg7A1 ARG 146 H 0.10 0.14 0.16 -0.55 8.46 8.31 1dg7A1 ARG 146 HA 0.07 0.17 0.40 -0.75 4.34 4.23 1dg7A1 ARG 146 HB2 0.04 0.00 0.13 -0.04 1.90 2.03 1dg7A1 ARG 146 HB3 0.06 0.00 0.12 -0.04 1.80 1.94 1dg7A1 ARG 146 HG2 0.05 -0.11 0.07 -0.04 1.67 1.64 1dg7A1 ARG 146 HG3 0.05 0.04 -0.20 -0.04 1.67 1.52 1dg7A1 ARG 146 HD2 0.03 0.04 -0.00 -0.04 3.22 3.25 1dg7A1 ARG 146 HD3 0.04 0.00 0.02 -0.04 3.22 3.23 1dg7A1 SER 147 H 0.09 -0.05 -0.41 -0.55 8.46 7.55 1dg7A1 SER 147 HA 0.06 0.18 0.54 -0.75 4.49 4.51 1dg7A1 SER 147 HB2 0.08 0.04 0.14 -0.04 3.95 4.17 1dg7A1 SER 147 HB3 0.07 -0.10 0.02 -0.04 3.93 3.88 1dg7A1 GLY 148 H 0.12 0.49 -0.58 -0.55 8.43 7.91 1dg7A1 GLY 148 HA2 0.11 0.04 0.28 -0.51 4.01 3.93 1dg7A1 GLY 148 HA3 0.08 0.14 0.59 -0.51 4.01 4.31 1dg7A1 LEU 149 H 0.13 -0.00 -0.43 -0.55 8.37 7.52 1dg7A1 LEU 149 HA 0.08 0.15 0.58 -0.75 4.35 4.40 1dg7A1 LEU 149 HB2 0.07 -0.10 0.04 -0.04 1.64 1.61 1dg7A1 LEU 149 HB3 0.01 0.10 -0.04 -0.04 1.64 1.66 1dg7A1 LEU 149 HG 0.07 0.05 -0.03 -0.04 1.64 1.69 1dg7A1 LEU 149 HD13 0.03 0.01 -0.03 -0.04 0.93 0.89 1dg7A1 LEU 149 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 1dg7A1 ARG 150 H -0.12 0.19 0.28 -0.55 8.46 8.25 1dg7A1 ARG 150 HA -0.27 0.28 0.95 -0.75 4.34 4.55 1dg7A1 ARG 150 HB2 -0.54 -0.04 0.19 -0.04 1.90 1.47 1dg7A1 ARG 150 HB3 -0.45 -0.00 0.06 -0.04 1.80 1.37 1dg7A1 ARG 150 HG2 -1.91 0.02 -0.04 -0.04 1.67 -0.30 1dg7A1 ARG 150 HG3 -0.89 0.02 0.07 -0.04 1.67 0.83 1dg7A1 ARG 150 HD2 -0.76 -0.01 -0.07 -0.04 3.22 2.34 1dg7A1 ARG 150 HD3 -0.82 0.01 -0.03 -0.04 3.22 2.34 1dg7A1 TYR 151 H -0.05 0.62 0.46 -0.55 8.29 8.77 1dg7A1 TYR 151 HA 0.30 0.25 0.80 -0.75 4.56 5.16 1dg7A1 TYR 151 HB2 -0.02 0.07 0.05 -0.04 3.06 3.12 1dg7A1 TYR 151 HB3 0.00 -0.03 -0.27 -0.04 2.98 2.64 1dg7A1 TYR 151 HD2 -0.03 0.06 -0.24 -0.04 7.15 6.90 1dg7A1 TYR 151 HE2 -0.02 0.01 -0.29 -0.04 6.85 6.51 1dg7A1 ARG 152 H -0.10 0.52 0.35 -0.55 8.46 8.68 1dg7A1 ARG 152 HA -0.41 0.18 0.53 -0.75 4.34 3.90 1dg7A1 ARG 152 HB2 -0.75 0.11 -0.15 -0.04 1.90 1.08 1dg7A1 ARG 152 HB3 -0.96 -0.02 -0.22 -0.04 1.80 0.56 1dg7A1 ARG 152 HG2 -2.08 -0.07 -0.12 -0.04 1.67 -0.65 1dg7A1 ARG 152 HG3 -0.82 -0.05 -0.18 -0.04 1.67 0.59 1dg7A1 ARG 152 HD2 -1.13 0.09 -0.09 -0.04 3.22 2.05 1dg7A1 ARG 152 HD3 -1.91 -0.02 -0.10 -0.04 3.22 1.15 1dg7A1 LEU 153 H -0.33 0.17 0.14 -0.55 8.37 7.80 1dg7A1 LEU 153 HA -0.11 0.34 1.19 -0.75 4.35 5.02 1dg7A1 LEU 153 HB2 -0.21 -0.04 0.07 -0.04 1.64 1.42 1dg7A1 LEU 153 HB3 -0.19 0.11 0.02 -0.04 1.64 1.54 1dg7A1 LEU 153 HG -0.16 -0.08 -0.10 -0.04 1.64 1.27 1dg7A1 LEU 153 HD13 -0.43 0.01 -0.06 -0.04 0.93 0.42 1dg7A1 LEU 153 HD23 -0.27 0.02 -0.19 -0.04 0.89 0.41 1dg7A1 TYR 154 H 0.05 0.85 0.46 -0.55 8.29 9.10 1dg7A1 TYR 154 HA -0.27 0.30 1.13 -0.75 4.56 4.96 1dg7A1 TYR 154 HB2 -0.15 -0.06 0.10 -0.04 3.06 2.91 1dg7A1 TYR 154 HB3 -0.59 0.02 -0.06 -0.04 2.98 2.31 1dg7A1 TYR 154 HD2 -0.29 0.04 -0.18 -0.04 7.15 6.68 1dg7A1 TYR 154 HE2 -0.16 -0.02 -0.11 -0.04 6.85 6.51 1dg7A1 SER 155 H -0.17 0.51 0.31 -0.55 8.46 8.56 1dg7A1 SER 155 HA 0.03 0.26 1.12 -0.75 4.49 5.16 1dg7A1 SER 155 HB2 -0.01 -0.06 0.20 -0.04 3.95 4.04 1dg7A1 SER 155 HB3 0.07 0.07 0.10 -0.04 3.93 4.12 1dg7A1 TYR 156 H 0.21 0.72 0.38 -0.55 8.29 9.05 1dg7A1 TYR 156 HA 0.20 0.28 1.11 -0.75 4.56 5.39 1dg7A1 TYR 156 HB2 -0.25 -0.05 0.06 -0.04 3.06 2.78 1dg7A1 TYR 156 HB3 0.12 0.02 -0.08 -0.04 2.98 3.00 1dg7A1 TYR 156 HD2 -0.10 0.05 -0.29 -0.04 7.15 6.76 1dg7A1 TYR 156 HE2 -0.25 0.00 -0.16 -0.04 6.85 6.40 1dg7A1 HIS 157 H 0.31 0.56 0.41 -0.55 8.41 9.14 1dg7A1 HIS 157 HA 0.49 0.33 0.83 -0.75 4.63 5.53 1dg7A1 HIS 157 HB2 0.13 0.06 0.15 -0.04 3.26 3.57 1dg7A1 HIS 157 HB3 0.19 0.01 -0.17 -0.04 3.20 3.19 1dg7A1 HIS 157 HD2 0.05 -0.02 -0.18 -0.04 6.97 6.77 1dg7A1 HIS 157 HE1 0.06 -0.05 -0.18 -0.04 7.75 7.54 1dg7A1 ARG 158 H 0.05 0.72 0.38 -0.55 8.46 9.05 1dg7A1 ARG 158 HA -0.16 0.03 0.54 -0.75 4.34 4.00 1dg7A1 ARG 158 HB2 -0.42 -0.04 0.15 -0.04 1.90 1.55 1dg7A1 ARG 158 HB3 -0.70 0.10 -0.02 -0.04 1.80 1.14 1dg7A1 ARG 158 HG2 -1.33 -0.04 -0.08 -0.04 1.67 0.18 1dg7A1 ARG 158 HG3 -0.52 0.02 -0.05 -0.04 1.67 1.08 1dg7A1 ARG 158 HD2 -0.69 -0.06 -0.07 -0.04 3.22 2.35 1dg7A1 ARG 158 HD3 -2.02 -0.12 -0.24 -0.04 3.22 0.80 1dg7A1 SER 159 H -0.09 0.12 0.09 -0.55 8.46 8.04 1dg7A1 SER 159 HA -0.03 0.28 0.79 -0.75 4.49 4.78 1dg7A1 SER 159 HB2 -0.03 -0.01 0.12 -0.04 3.95 3.99 1dg7A1 SER 159 HB3 -0.02 0.03 0.09 -0.04 3.93 3.99