============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 23 1.040 -5.134 5.430 -10.753 -99.200 -91.000 TRP6 23 1.020 -3.428 7.042 -10.510 -99.200 -91.000 TYR 37 0.840 1.243 -3.409 -12.140 -99.200 -91.000 PHE 38 1.000 -0.886 -0.360 -4.377 -99.200 -91.000 TYR 39 0.840 -0.043 2.378 -12.100 -99.200 -91.000 PHE 50 1.000 4.317 17.428 -4.117 -99.200 -91.000 PHE 59 1.000 3.874 8.646 -0.780 -99.200 -91.000 PHE 70 1.000 1.754 -12.083 14.316 -99.200 -91.000 PHE 85 1.000 8.064 6.243 -5.056 -99.200 -91.000 TYR 89 0.840 0.818 -8.140 -2.306 -99.200 -91.000 TYR 92 0.840 4.434 -17.633 -1.031 -99.200 -91.000 TYR 95 0.840 -5.428 -13.196 -2.364 -99.200 -91.000 PHE 104 1.000 4.711 11.467 3.743 -99.200 -91.000 HIS 108 0.900 -4.012 4.739 8.075 -99.200 -91.000 TYR 114 0.840 -8.137 1.646 0.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di7A19 GLY 1 HA2 -0.02 -0.10 0.21 -0.51 4.01 3.59 2di7A19 GLY 1 HA3 -0.01 -0.01 0.10 -0.51 4.01 3.58 2di7A19 SER 2 H -0.01 0.06 0.06 -0.55 8.46 8.02 2di7A19 SER 2 HA -0.00 0.01 0.37 -0.75 4.49 4.12 2di7A19 SER 2 HB2 -0.00 -0.03 0.12 -0.04 3.95 3.99 2di7A19 SER 2 HB3 0.00 0.02 -0.02 -0.04 3.93 3.90 2di7A19 SER 3 H 0.01 0.16 0.28 -0.55 8.46 8.36 2di7A19 SER 3 HA 0.01 0.13 0.86 -0.75 4.49 4.73 2di7A19 SER 3 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 2di7A19 SER 3 HB3 0.01 -0.07 0.07 -0.04 3.93 3.90 2di7A19 GLY 4 H 0.01 0.21 0.13 -0.55 8.43 8.23 2di7A19 GLY 4 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 2di7A19 GLY 4 HA3 0.01 0.19 0.90 -0.51 4.01 4.60 2di7A19 SER 5 H 0.01 0.17 0.10 -0.55 8.46 8.20 2di7A19 SER 5 HA 0.01 0.05 0.61 -0.75 4.49 4.40 2di7A19 SER 5 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 2di7A19 SER 5 HB3 0.01 0.08 -0.07 -0.04 3.93 3.91 2di7A19 SER 6 H 0.01 0.12 0.17 -0.55 8.46 8.21 2di7A19 SER 6 HA 0.01 -0.00 0.31 -0.75 4.49 4.05 2di7A19 SER 6 HB2 0.01 0.00 0.03 -0.04 3.95 3.95 2di7A19 SER 6 HB3 0.01 0.03 0.14 -0.04 3.93 4.06 2di7A19 GLY 7 H 0.01 0.11 0.09 -0.55 8.43 8.09 2di7A19 GLY 7 HA2 0.01 -0.06 0.35 -0.51 4.01 3.80 2di7A19 GLY 7 HA3 0.01 0.12 0.52 -0.51 4.01 4.16 2di7A19 GLU 8 H 0.01 0.16 0.12 -0.55 8.60 8.35 2di7A19 GLU 8 HA 0.01 0.23 1.01 -0.75 4.29 4.79 2di7A19 GLU 8 HB2 0.01 0.02 -0.02 -0.04 2.09 2.06 2di7A19 GLU 8 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 2di7A19 GLU 8 HG2 0.01 -0.07 0.05 -0.04 2.34 2.29 2di7A19 GLU 8 HG3 0.01 0.00 0.18 -0.04 2.34 2.49 2di7A19 THR 9 H 0.02 0.32 0.17 -0.55 8.28 8.23 2di7A19 THR 9 HA 0.01 0.06 0.70 -0.75 4.39 4.41 2di7A19 THR 9 HB 0.02 0.05 -0.01 -0.04 4.32 4.34 2di7A19 THR 9 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 2di7A19 GLY 10 H 0.02 0.09 0.09 -0.55 8.43 8.08 2di7A19 GLY 10 HA2 0.03 0.15 0.44 -0.51 4.01 4.12 2di7A19 GLY 10 HA3 0.02 -0.02 0.42 -0.51 4.01 3.92 2di7A19 GLY 11 H 0.02 0.13 0.09 -0.55 8.43 8.12 2di7A19 GLY 11 HA2 0.02 -0.01 0.39 -0.51 4.01 3.90 2di7A19 GLY 11 HA3 0.02 0.10 0.51 -0.51 4.01 4.13 2di7A19 GLU 12 H 0.03 0.52 -0.43 -0.55 8.60 8.18 2di7A19 GLU 12 HA 0.03 -0.04 0.33 -0.75 4.29 3.86 2di7A19 GLU 12 HB2 0.06 0.03 0.04 -0.04 2.09 2.17 2di7A19 GLU 12 HB3 0.07 -0.03 0.08 -0.04 1.99 2.07 2di7A19 GLU 12 HG2 0.05 -0.06 0.08 -0.04 2.34 2.36 2di7A19 GLU 12 HG3 0.03 0.02 0.10 -0.04 2.34 2.45 2di7A19 ARG 13 H 0.05 0.03 0.14 -0.55 8.46 8.12 2di7A19 ARG 13 HA 0.04 0.09 0.38 -0.75 4.34 4.09 2di7A19 ARG 13 HB2 0.03 0.01 0.01 -0.04 1.90 1.91 2di7A19 ARG 13 HB3 0.00 -0.11 0.10 -0.04 1.80 1.75 2di7A19 ARG 13 HG2 -0.04 -0.01 0.07 -0.04 1.67 1.65 2di7A19 ARG 13 HG3 -0.01 0.01 0.11 -0.04 1.67 1.73 2di7A19 ARG 13 HD2 -0.22 -0.01 0.01 -0.04 3.22 2.95 2di7A19 ARG 13 HD3 -0.09 0.02 0.02 -0.04 3.22 3.14 2di7A19 GLN 14 H 0.09 0.06 0.14 -0.55 8.47 8.22 2di7A19 GLN 14 HA 0.13 0.22 0.94 -0.75 4.36 4.90 2di7A19 GLN 14 HB2 0.08 -0.10 0.14 -0.04 2.15 2.23 2di7A19 GLN 14 HB3 0.08 0.09 0.02 -0.04 2.02 2.17 2di7A19 GLN 14 HG2 0.07 0.19 -0.25 -0.04 2.40 2.36 2di7A19 GLN 14 HG3 0.06 -0.06 -0.02 -0.04 2.39 2.32 2di7A19 GLN 14 HE21 0.05 0.04 -0.03 -0.04 6.97 6.98 2di7A19 GLN 14 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.66 2di7A19 LEU 15 H 0.15 0.21 0.05 -0.55 8.37 8.24 2di7A19 LEU 15 HA 0.40 -0.02 0.39 -0.75 4.35 4.36 2di7A19 LEU 15 HB2 -0.73 -0.02 -0.02 -0.04 1.64 0.82 2di7A19 LEU 15 HB3 -0.10 0.02 0.10 -0.04 1.64 1.61 2di7A19 LEU 15 HG -0.31 0.02 -0.47 -0.04 1.64 0.83 2di7A19 LEU 15 HD13 -0.30 0.03 -0.13 -0.04 0.93 0.48 2di7A19 LEU 15 HD23 -0.52 0.00 -0.10 -0.04 0.89 0.23 2di7A19 SER 16 H 0.18 0.50 0.36 -0.55 8.46 8.95 2di7A19 SER 16 HA 0.06 0.23 0.93 -0.75 4.49 4.96 2di7A19 SER 16 HB2 0.09 -0.05 -0.20 -0.04 3.95 3.75 2di7A19 SER 16 HB3 0.10 0.20 -0.26 -0.04 3.93 3.93 2di7A19 PRO 17 HA 0.00 0.03 0.44 -0.51 4.44 4.40 2di7A19 PRO 17 HB2 0.14 0.15 -0.01 -0.04 2.28 2.51 2di7A19 PRO 17 HB3 -0.04 -0.00 0.03 -0.04 2.02 1.96 2di7A19 PRO 17 HG2 0.12 -0.02 0.15 -0.04 2.03 2.24 2di7A19 PRO 17 HG3 0.25 0.12 0.04 -0.04 2.03 2.41 2di7A19 PRO 17 HD2 0.08 0.08 0.25 -0.04 3.68 4.05 2di7A19 PRO 17 HD3 0.03 0.23 0.12 -0.04 3.65 4.00 2di7A19 GLU 18 H 0.08 0.09 0.05 -0.55 8.60 8.28 2di7A19 GLU 18 HA 0.09 0.32 0.41 -0.75 4.29 4.35 2di7A19 GLU 18 HB2 0.06 0.02 -0.01 -0.04 2.09 2.11 2di7A19 GLU 18 HB3 0.07 0.02 0.11 -0.04 1.99 2.15 2di7A19 GLU 18 HG2 0.07 -0.13 0.03 -0.04 2.34 2.27 2di7A19 GLU 18 HG3 0.06 0.05 -0.11 -0.04 2.34 2.30 2di7A19 LYS 19 H 0.07 -0.07 -0.63 -0.55 8.42 7.24 2di7A19 LYS 19 HA 0.06 0.04 0.36 -0.75 4.32 4.02 2di7A19 LYS 19 HB2 0.09 0.10 -0.09 -0.04 1.87 1.93 2di7A19 LYS 19 HB3 0.08 -0.15 -0.20 -0.04 1.79 1.48 2di7A19 LYS 19 HG2 0.06 -0.10 -0.10 -0.04 1.46 1.27 2di7A19 LYS 19 HG3 0.06 0.15 -0.16 -0.04 1.46 1.47 2di7A19 LYS 19 HD2 0.04 -0.07 -0.19 -0.04 1.69 1.44 2di7A19 LYS 19 HD3 0.05 0.00 -0.06 -0.04 1.68 1.62 2di7A19 LYS 19 HE2 0.04 0.19 -0.14 -0.04 2.99 3.04 2di7A19 LYS 19 HE3 0.03 0.00 -0.03 -0.04 2.99 2.94 2di7A19 SER 20 H 0.08 0.21 -0.10 -0.55 8.46 8.11 2di7A19 SER 20 HA 0.10 -0.14 0.30 -0.75 4.49 3.99 2di7A19 SER 20 HB2 0.07 0.18 0.14 -0.04 3.95 4.30 2di7A19 SER 20 HB3 -0.00 0.10 0.03 -0.04 3.93 4.02 2di7A19 GLU 21 H 0.14 0.09 0.18 -0.55 8.60 8.47 2di7A19 GLU 21 HA 0.14 0.20 0.92 -0.75 4.29 4.79 2di7A19 GLU 21 HB2 0.19 -0.11 0.14 -0.04 2.09 2.26 2di7A19 GLU 21 HB3 0.14 -0.03 0.03 -0.04 1.99 2.09 2di7A19 GLU 21 HG2 0.08 0.33 -0.07 -0.04 2.34 2.63 2di7A19 GLU 21 HG3 0.08 -0.08 0.03 -0.04 2.34 2.33 2di7A19 ILE 22 H 0.17 0.23 0.11 -0.55 8.25 8.21 2di7A19 ILE 22 HA 0.15 0.19 1.02 -0.75 4.18 4.79 2di7A19 ILE 22 HB 0.07 -0.03 0.16 -0.04 1.89 2.05 2di7A19 ILE 22 HG12 0.02 -0.01 -0.16 -0.04 1.49 1.31 2di7A19 ILE 22 HG13 0.09 0.11 -0.23 -0.04 1.21 1.14 2di7A19 ILE 22 HG23 0.07 0.01 -0.16 -0.04 0.93 0.81 2di7A19 ILE 22 HD13 0.11 -0.02 -0.10 -0.04 0.88 0.83 2di7A19 TRP 23 H 0.30 0.27 0.21 -0.55 7.97 8.20 2di7A19 TRP 23 HA -0.05 0.23 0.96 -0.75 4.62 5.01 2di7A19 TRP 23 HB2 0.01 -0.01 0.09 -0.04 3.23 3.28 2di7A19 TRP 23 HB3 0.03 0.02 -0.07 -0.04 3.23 3.16 2di7A19 TRP 23 HD1 0.04 -0.02 -0.11 -0.04 7.22 7.09 2di7A19 TRP 23 HE1 0.17 -0.00 -0.04 -0.04 10.20 10.28 2di7A19 TRP 23 HE3 0.07 0.10 0.02 -0.04 7.59 7.73 2di7A19 TRP 23 HZ2 0.09 -0.01 -0.01 -0.04 7.44 7.47 2di7A19 TRP 23 HZ3 0.07 0.01 0.07 -0.04 7.13 7.24 2di7A19 TRP 23 HH2 0.05 -0.04 -0.02 -0.04 7.19 7.14 2di7A19 GLY 24 H 0.09 0.22 0.17 -0.55 8.43 8.37 2di7A19 GLY 24 HA2 -0.21 0.10 0.39 -0.51 4.01 3.78 2di7A19 GLY 24 HA3 -0.38 0.09 0.80 -0.51 4.01 4.01 2di7A19 PRO 25 HA -0.08 0.10 0.43 -0.51 4.44 4.38 2di7A19 PRO 25 HB2 -0.14 0.03 0.09 -0.04 2.28 2.22 2di7A19 PRO 25 HB3 -0.09 0.05 0.14 -0.04 2.02 2.07 2di7A19 PRO 25 HG2 -0.38 0.12 0.08 -0.04 2.03 1.81 2di7A19 PRO 25 HG3 -0.25 0.05 0.12 -0.04 2.03 1.90 2di7A19 PRO 25 HD2 -0.44 0.21 0.34 -0.04 3.68 3.75 2di7A19 PRO 25 HD3 -0.16 0.12 0.22 -0.04 3.65 3.78 2di7A19 GLY 26 H -0.19 0.04 -0.88 -0.55 8.43 6.85 2di7A19 GLY 26 HA2 -0.09 0.07 0.27 -0.51 4.01 3.75 2di7A19 GLY 26 HA3 -0.17 0.01 -0.01 -0.51 4.01 3.34 2di7A19 LEU 27 H -0.21 0.23 -0.41 -0.55 8.37 7.43 2di7A19 LEU 27 HA -0.18 0.24 0.79 -0.75 4.35 4.44 2di7A19 LEU 27 HB2 -0.28 0.02 0.01 -0.04 1.64 1.35 2di7A19 LEU 27 HB3 -0.36 0.01 0.11 -0.04 1.64 1.36 2di7A19 LEU 27 HG -0.60 -0.18 -0.46 -0.04 1.64 0.36 2di7A19 LEU 27 HD13 -0.75 -0.00 -0.09 -0.04 0.93 0.05 2di7A19 LEU 27 HD23 -0.65 0.01 -0.13 -0.04 0.89 0.08 2di7A19 LYS 28 H -0.09 0.18 -0.33 -0.55 8.42 7.62 2di7A19 LYS 28 HA -0.03 0.13 0.65 -0.75 4.32 4.31 2di7A19 LYS 28 HB2 -0.02 -0.05 0.14 -0.04 1.87 1.90 2di7A19 LYS 28 HB3 -0.05 -0.12 0.10 -0.04 1.79 1.68 2di7A19 LYS 28 HG2 -0.05 0.20 0.02 -0.04 1.46 1.58 2di7A19 LYS 28 HG3 -0.02 0.33 -0.34 -0.04 1.46 1.39 2di7A19 LYS 28 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.60 2di7A19 LYS 28 HD3 -0.05 -0.15 0.07 -0.04 1.68 1.52 2di7A19 LYS 28 HE2 -0.03 -0.09 -0.02 -0.04 2.99 2.81 2di7A19 LYS 28 HE3 -0.03 -0.08 -0.07 -0.04 2.99 2.77 2di7A19 ALA 29 H -0.01 0.07 0.12 -0.55 8.40 8.03 2di7A19 ALA 29 HA 0.00 0.19 0.67 -0.75 4.34 4.45 2di7A19 ALA 29 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 2di7A19 ASP 30 H -0.00 0.17 0.11 -0.55 8.40 8.12 2di7A19 ASP 30 HA -0.02 0.05 0.31 -0.75 4.63 4.22 2di7A19 ASP 30 HB2 -0.01 0.07 -0.22 -0.04 2.71 2.50 2di7A19 ASP 30 HB3 -0.01 0.00 0.17 -0.04 2.70 2.82 2di7A19 VAL 31 H 0.00 -0.03 -0.65 -0.55 8.24 7.01 2di7A19 VAL 31 HA -0.01 0.02 0.20 -0.75 4.13 3.58 2di7A19 VAL 31 HB 0.02 -0.15 -0.00 -0.04 2.12 1.94 2di7A19 VAL 31 HG13 -0.01 0.07 -0.19 -0.04 0.97 0.80 2di7A19 VAL 31 HG23 0.09 0.03 -0.17 -0.04 0.95 0.86 2di7A19 VAL 32 H 0.00 0.02 -0.01 -0.55 8.24 7.71 2di7A19 VAL 32 HA -0.00 0.07 0.37 -0.75 4.13 3.82 2di7A19 VAL 32 HB 0.01 -0.07 0.08 -0.04 2.12 2.11 2di7A19 VAL 32 HG13 -0.01 0.00 0.03 -0.04 0.97 0.96 2di7A19 VAL 32 HG23 0.02 0.02 -0.35 -0.04 0.95 0.60 2di7A19 LEU 33 H 0.00 0.05 0.11 -0.55 8.37 7.98 2di7A19 LEU 33 HA -0.08 0.12 0.35 -0.75 4.35 3.98 2di7A19 LEU 33 HB2 -0.01 -0.03 0.16 -0.04 1.64 1.71 2di7A19 LEU 33 HB3 0.01 -0.02 0.04 -0.04 1.64 1.64 2di7A19 LEU 33 HG -0.01 -0.04 -0.01 -0.04 1.64 1.54 2di7A19 LEU 33 HD13 -0.05 0.00 -0.08 -0.04 0.93 0.75 2di7A19 LEU 33 HD23 -0.06 0.01 0.01 -0.04 0.89 0.81 2di7A19 PRO 34 HA 0.13 -0.02 0.43 -0.51 4.44 4.47 2di7A19 PRO 34 HB2 0.02 0.05 0.18 -0.04 2.28 2.49 2di7A19 PRO 34 HB3 0.06 -0.01 0.12 -0.04 2.02 2.14 2di7A19 PRO 34 HG2 0.02 0.09 0.11 -0.04 2.03 2.21 2di7A19 PRO 34 HG3 0.03 0.05 0.09 -0.04 2.03 2.16 2di7A19 PRO 34 HD2 0.03 -0.07 -0.03 -0.04 3.68 3.57 2di7A19 PRO 34 HD3 0.03 0.09 0.13 -0.04 3.65 3.86 2di7A19 ALA 35 H -0.00 0.19 0.12 -0.55 8.40 8.16 2di7A19 ALA 35 HA -0.02 0.19 0.42 -0.75 4.34 4.18 2di7A19 ALA 35 HB3 -0.47 0.03 -0.02 -0.04 1.41 0.90 2di7A19 ARG 36 H -0.11 0.22 0.15 -0.55 8.46 8.18 2di7A19 ARG 36 HA -0.02 0.18 0.91 -0.75 4.34 4.65 2di7A19 ARG 36 HB2 -0.06 0.07 -0.05 -0.04 1.90 1.82 2di7A19 ARG 36 HB3 -0.16 -0.02 -0.14 -0.04 1.80 1.43 2di7A19 ARG 36 HG2 -0.04 0.04 -0.21 -0.04 1.67 1.42 2di7A19 ARG 36 HG3 -0.07 0.04 -0.07 -0.04 1.67 1.53 2di7A19 ARG 36 HD2 -0.27 -0.01 0.02 -0.04 3.22 2.92 2di7A19 ARG 36 HD3 -0.13 0.02 0.10 -0.04 3.22 3.17 2di7A19 TYR 37 H -0.35 0.15 0.17 -0.55 8.29 7.71 2di7A19 TYR 37 HA 0.01 0.34 1.08 -0.75 4.56 5.23 2di7A19 TYR 37 HB2 -0.16 0.00 0.07 -0.04 3.06 2.93 2di7A19 TYR 37 HB3 -0.09 0.01 -0.03 -0.04 2.98 2.83 2di7A19 TYR 37 HD2 -0.11 0.02 -0.13 -0.04 7.15 6.89 2di7A19 TYR 37 HE2 0.11 -0.00 -0.02 -0.04 6.85 6.90 2di7A19 PHE 38 H -0.38 0.19 0.27 -0.55 8.34 7.87 2di7A19 PHE 38 HA -0.79 0.16 0.99 -0.75 4.62 4.22 2di7A19 PHE 38 HB2 -0.41 0.22 0.02 -0.04 3.15 2.94 2di7A19 PHE 38 HB3 -0.34 -0.20 -0.16 -0.04 3.06 2.33 2di7A19 PHE 38 HD2 -0.15 0.02 -0.20 -0.04 7.28 6.91 2di7A19 PHE 38 HE2 -0.00 0.04 -0.13 -0.04 7.38 7.25 2di7A19 PHE 38 HZ 0.00 -0.02 -0.13 -0.04 7.32 7.13 2di7A19 TYR 39 H -0.68 0.39 0.32 -0.55 8.29 7.78 2di7A19 TYR 39 HA -0.26 0.43 1.06 -0.75 4.56 5.04 2di7A19 TYR 39 HB2 -1.05 0.01 0.08 -0.04 3.06 2.06 2di7A19 TYR 39 HB3 -0.32 -0.06 0.01 -0.04 2.98 2.57 2di7A19 TYR 39 HD2 -0.49 0.06 -0.12 -0.04 7.15 6.56 2di7A19 TYR 39 HE2 0.12 0.01 -0.06 -0.04 6.85 6.87 2di7A19 ILE 40 H -0.04 0.27 0.27 -0.55 8.25 8.21 2di7A19 ILE 40 HA -0.08 0.21 0.98 -0.75 4.18 4.52 2di7A19 ILE 40 HB -0.10 -0.11 0.21 -0.04 1.89 1.85 2di7A19 ILE 40 HG12 -0.03 0.04 -0.15 -0.04 1.49 1.30 2di7A19 ILE 40 HG13 -0.13 0.00 -0.33 -0.04 1.21 0.71 2di7A19 ILE 40 HG23 -0.82 0.01 -0.23 -0.04 0.93 -0.16 2di7A19 ILE 40 HD13 -0.09 -0.01 -0.17 -0.04 0.88 0.57 2di7A19 GLN 41 H 0.09 0.38 0.16 -0.55 8.47 8.55 2di7A19 GLN 41 HA 0.11 0.16 0.90 -0.75 4.36 4.77 2di7A19 GLN 41 HB2 0.45 -0.06 0.05 -0.04 2.15 2.55 2di7A19 GLN 41 HB3 0.48 0.16 0.22 -0.04 2.02 2.84 2di7A19 GLN 41 HG2 0.21 -0.01 -0.00 -0.04 2.40 2.56 2di7A19 GLN 41 HG3 0.18 0.19 -0.27 -0.04 2.39 2.45 2di7A19 GLN 41 HE21 0.17 0.20 0.17 -0.04 6.97 7.46 2di7A19 GLN 41 HE22 0.13 -0.11 0.08 -0.04 7.69 7.75 2di7A19 ALA 42 H 0.11 0.17 0.27 -0.55 8.40 8.41 2di7A19 ALA 42 HA 0.05 0.18 0.64 -0.75 4.34 4.46 2di7A19 ALA 42 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 2di7A19 VAL 43 H 0.16 0.34 0.21 -0.55 8.24 8.40 2di7A19 VAL 43 HA 0.29 0.06 0.62 -0.75 4.13 4.35 2di7A19 VAL 43 HB 0.12 0.05 -0.28 -0.04 2.12 1.97 2di7A19 VAL 43 HG13 0.08 0.06 -0.22 -0.04 0.97 0.86 2di7A19 VAL 43 HG23 0.12 0.01 -0.49 -0.04 0.95 0.55 2di7A19 ASP 44 H 0.09 0.08 0.05 -0.55 8.40 8.07 2di7A19 ASP 44 HA 0.36 0.16 0.61 -0.75 4.63 5.00 2di7A19 ASP 44 HB2 -0.22 0.22 0.18 -0.04 2.71 2.85 2di7A19 ASP 44 HB3 -0.02 -0.32 0.17 -0.04 2.70 2.49 2di7A19 THR 45 H 0.09 0.25 0.24 -0.55 8.28 8.31 2di7A19 THR 45 HA 0.07 0.12 0.43 -0.75 4.39 4.26 2di7A19 THR 45 HB 0.05 0.04 0.11 -0.04 4.32 4.48 2di7A19 THR 45 HG23 0.07 0.05 0.06 -0.04 1.22 1.37 2di7A19 SER 46 H 0.03 -0.16 -0.28 -0.55 8.46 7.50 2di7A19 SER 46 HA 0.02 0.25 0.78 -0.75 4.49 4.79 2di7A19 SER 46 HB2 -0.01 -0.16 0.07 -0.04 3.95 3.82 2di7A19 SER 46 HB3 0.00 0.08 -0.04 -0.04 3.93 3.93 2di7A19 GLY 47 H 0.00 -0.22 0.01 -0.55 8.43 7.67 2di7A19 GLY 47 HA2 0.03 0.09 0.16 -0.51 4.01 3.78 2di7A19 GLY 47 HA3 0.01 0.24 0.70 -0.51 4.01 4.46 2di7A19 ASN 48 H -0.03 -0.12 0.13 -0.55 8.53 7.97 2di7A19 ASN 48 HA -0.04 0.24 0.96 -0.75 4.76 5.16 2di7A19 ASN 48 HB2 -0.19 -0.04 0.16 -0.04 2.88 2.77 2di7A19 ASN 48 HB3 -0.10 0.13 0.05 -0.04 2.79 2.82 2di7A19 ASN 48 HD21 -0.10 -0.03 0.08 -0.04 7.03 6.94 2di7A19 ASN 48 HD22 -0.04 0.06 0.00 -0.04 7.74 7.72 2di7A19 LYS 49 H -0.01 0.21 0.09 -0.55 8.42 8.14 2di7A19 LYS 49 HA 0.09 0.13 0.41 -0.75 4.32 4.20 2di7A19 LYS 49 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 2di7A19 LYS 49 HB3 0.06 -0.04 -0.06 -0.04 1.79 1.71 2di7A19 LYS 49 HG2 0.08 0.02 0.06 -0.04 1.46 1.59 2di7A19 LYS 49 HG3 0.03 0.03 0.06 -0.04 1.46 1.53 2di7A19 LYS 49 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 2di7A19 LYS 49 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 2di7A19 LYS 49 HE2 0.06 -0.04 -0.01 -0.04 2.99 2.96 2di7A19 LYS 49 HE3 0.07 0.00 0.01 -0.04 2.99 3.04 2di7A19 PHE 50 H 0.29 0.30 0.19 -0.55 8.34 8.57 2di7A19 PHE 50 HA 0.04 0.18 0.55 -0.75 4.62 4.63 2di7A19 PHE 50 HB2 0.07 -0.01 0.11 -0.04 3.15 3.28 2di7A19 PHE 50 HB3 0.07 -0.04 -0.04 -0.04 3.06 3.01 2di7A19 PHE 50 HD2 0.05 0.01 -0.30 -0.04 7.28 7.00 2di7A19 PHE 50 HE2 0.04 0.02 -0.45 -0.04 7.38 6.95 2di7A19 PHE 50 HZ 0.03 -0.05 -0.41 -0.04 7.32 6.85 2di7A19 THR 51 H 0.20 0.07 0.09 -0.55 8.28 8.09 2di7A19 THR 51 HA 0.09 -0.12 0.30 -0.75 4.39 3.91 2di7A19 THR 51 HB 0.04 -0.04 0.18 -0.04 4.32 4.46 2di7A19 THR 51 HG23 0.06 -0.01 -0.09 -0.04 1.22 1.14 2di7A19 SER 52 H 0.20 -0.06 -0.62 -0.55 8.46 7.43 2di7A19 SER 52 HA 0.07 0.20 0.76 -0.75 4.49 4.77 2di7A19 SER 52 HB2 0.14 0.19 -0.15 -0.04 3.95 4.09 2di7A19 SER 52 HB3 0.21 -0.05 -0.18 -0.04 3.93 3.87 2di7A19 SER 53 H 0.07 0.14 0.06 -0.55 8.46 8.18 2di7A19 SER 53 HA 0.09 0.23 0.82 -0.75 4.49 4.87 2di7A19 SER 53 HB2 0.07 -0.00 -0.01 -0.04 3.95 3.96 2di7A19 SER 53 HB3 0.02 0.10 0.06 -0.04 3.93 4.07 2di7A19 PRO 54 HA 0.04 0.06 0.38 -0.51 4.44 4.41 2di7A19 PRO 54 HB2 0.01 0.01 -0.09 -0.04 2.28 2.17 2di7A19 PRO 54 HB3 -0.02 -0.02 0.03 -0.04 2.02 1.97 2di7A19 PRO 54 HG2 0.27 0.05 0.07 -0.04 2.03 2.37 2di7A19 PRO 54 HG3 0.33 0.02 0.04 -0.04 2.03 2.38 2di7A19 PRO 54 HD2 0.31 0.14 0.28 -0.04 3.68 4.37 2di7A19 PRO 54 HD3 0.21 0.30 0.23 -0.04 3.65 4.35 2di7A19 GLY 55 H 0.18 0.23 -0.06 -0.55 8.43 8.23 2di7A19 GLY 55 HA2 0.06 0.09 0.20 -0.51 4.01 3.85 2di7A19 GLY 55 HA3 0.04 0.11 0.39 -0.51 4.01 4.05 2di7A19 GLU 56 H 0.04 0.18 0.07 -0.55 8.60 8.35 2di7A19 GLU 56 HA 0.08 0.05 0.37 -0.75 4.29 4.04 2di7A19 GLU 56 HB2 0.02 0.01 0.17 -0.04 2.09 2.24 2di7A19 GLU 56 HB3 0.03 0.05 0.03 -0.04 1.99 2.06 2di7A19 GLU 56 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 2di7A19 GLU 56 HG3 0.04 -0.01 0.07 -0.04 2.34 2.41 2di7A19 LYS 57 H 0.00 0.15 -0.14 -0.55 8.42 7.88 2di7A19 LYS 57 HA -0.08 0.15 0.78 -0.75 4.32 4.42 2di7A19 LYS 57 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.86 2di7A19 LYS 57 HB3 -0.05 0.02 -0.02 -0.04 1.79 1.70 2di7A19 LYS 57 HG2 0.02 -0.16 -0.54 -0.04 1.46 0.74 2di7A19 LYS 57 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.35 2di7A19 LYS 57 HD2 0.02 -0.04 0.08 -0.04 1.69 1.71 2di7A19 LYS 57 HD3 0.05 0.17 0.20 -0.04 1.68 2.06 2di7A19 LYS 57 HE2 0.11 0.05 0.14 -0.04 2.99 3.24 2di7A19 LYS 57 HE3 0.06 -0.09 -0.05 -0.04 2.99 2.87 2di7A19 VAL 58 H -0.23 0.11 0.03 -0.55 8.24 7.60 2di7A19 VAL 58 HA -0.14 0.22 0.87 -0.75 4.13 4.32 2di7A19 VAL 58 HB -0.06 0.01 -0.03 -0.04 2.12 2.00 2di7A19 VAL 58 HG13 -0.03 -0.01 -0.41 -0.04 0.97 0.47 2di7A19 VAL 58 HG23 -0.38 0.03 -0.11 -0.04 0.95 0.45 2di7A19 PHE 59 H -0.22 -0.01 0.09 -0.55 8.34 7.65 2di7A19 PHE 59 HA 0.03 0.26 0.96 -0.75 4.62 5.11 2di7A19 PHE 59 HB2 -0.39 -0.04 0.10 -0.04 3.15 2.77 2di7A19 PHE 59 HB3 -0.09 0.04 -0.09 -0.04 3.06 2.87 2di7A19 PHE 59 HD2 -0.18 0.02 -0.09 -0.04 7.28 6.99 2di7A19 PHE 59 HE2 -0.17 0.02 -0.10 -0.04 7.38 7.08 2di7A19 PHE 59 HZ -0.34 -0.03 -0.12 -0.04 7.32 6.78 2di7A19 GLN 60 H 0.09 0.51 0.26 -0.55 8.47 8.78 2di7A19 GLN 60 HA 0.02 0.16 0.91 -0.75 4.36 4.69 2di7A19 GLN 60 HB2 -0.02 0.02 -0.11 -0.04 2.15 2.00 2di7A19 GLN 60 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.97 2di7A19 GLN 60 HG2 -0.01 -0.03 -0.09 -0.04 2.40 2.22 2di7A19 GLN 60 HG3 0.01 0.11 -0.16 -0.04 2.39 2.31 2di7A19 GLN 60 HE21 -0.00 0.05 0.02 -0.04 6.97 7.00 2di7A19 GLN 60 HE22 -0.00 0.01 0.04 -0.04 7.69 7.69 2di7A19 VAL 61 H 0.03 0.19 0.15 -0.55 8.24 8.06 2di7A19 VAL 61 HA 0.08 0.30 1.08 -0.75 4.13 4.84 2di7A19 VAL 61 HB 0.08 -0.04 -0.06 -0.04 2.12 2.07 2di7A19 VAL 61 HG13 0.18 0.01 -0.13 -0.04 0.97 0.99 2di7A19 VAL 61 HG23 0.15 0.03 -0.29 -0.04 0.95 0.80 2di7A19 LYS 62 H 0.03 0.43 0.33 -0.55 8.42 8.66 2di7A19 LYS 62 HA -0.03 0.17 0.94 -0.75 4.32 4.64 2di7A19 LYS 62 HB2 -0.01 0.01 -0.12 -0.04 1.87 1.71 2di7A19 LYS 62 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.76 2di7A19 LYS 62 HG2 -0.02 -0.02 -0.12 -0.04 1.46 1.25 2di7A19 LYS 62 HG3 -0.04 0.07 -0.24 -0.04 1.46 1.21 2di7A19 LYS 62 HD2 -0.02 0.07 0.03 -0.04 1.69 1.73 2di7A19 LYS 62 HD3 -0.02 0.01 0.14 -0.04 1.68 1.77 2di7A19 LYS 62 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.85 2di7A19 LYS 62 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2di7A19 VAL 63 H -0.09 0.23 0.19 -0.55 8.24 8.02 2di7A19 VAL 63 HA -0.13 0.37 1.10 -0.75 4.13 4.72 2di7A19 VAL 63 HB -0.31 -0.04 0.06 -0.04 2.12 1.78 2di7A19 VAL 63 HG13 -0.35 0.01 -0.11 -0.04 0.97 0.48 2di7A19 VAL 63 HG23 -0.50 0.02 -0.25 -0.04 0.95 0.18 2di7A19 SER 64 H -0.10 0.55 0.32 -0.55 8.46 8.69 2di7A19 SER 64 HA -0.08 0.09 0.63 -0.75 4.49 4.38 2di7A19 SER 64 HB2 -0.06 -0.03 -0.14 -0.04 3.95 3.68 2di7A19 SER 64 HB3 -0.08 0.07 0.02 -0.04 3.93 3.90 2di7A19 ALA 65 H -0.06 0.18 0.14 -0.55 8.40 8.11 2di7A19 ALA 65 HA -0.03 0.24 1.01 -0.75 4.34 4.80 2di7A19 ALA 65 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 2di7A19 PRO 66 HA -0.04 0.12 0.34 -0.51 4.44 4.35 2di7A19 PRO 66 HB2 -0.01 0.03 -0.05 -0.04 2.28 2.21 2di7A19 PRO 66 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 2di7A19 PRO 66 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 2di7A19 PRO 66 HG3 0.00 0.06 -0.03 -0.04 2.03 2.02 2di7A19 PRO 66 HD2 -0.00 0.18 0.24 -0.04 3.68 4.06 2di7A19 PRO 66 HD3 -0.01 0.18 0.08 -0.04 3.65 3.85 2di7A19 GLU 67 H -0.01 -0.00 -0.29 -0.55 8.60 7.75 2di7A19 GLU 67 HA -0.01 0.17 0.64 -0.75 4.29 4.33 2di7A19 GLU 67 HB2 0.01 -0.09 0.12 -0.04 2.09 2.09 2di7A19 GLU 67 HB3 0.01 0.02 -0.00 -0.04 1.99 1.97 2di7A19 GLU 67 HG2 0.00 0.05 -0.08 -0.04 2.34 2.27 2di7A19 GLU 67 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 2di7A19 GLU 68 H -0.01 -0.04 -0.05 -0.55 8.60 7.96 2di7A19 GLU 68 HA 0.01 0.04 0.46 -0.75 4.29 4.04 2di7A19 GLU 68 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.02 2di7A19 GLU 68 HB3 0.02 0.03 -0.10 -0.04 1.99 1.90 2di7A19 GLU 68 HG2 0.02 0.04 0.03 -0.04 2.34 2.38 2di7A19 GLU 68 HG3 0.01 -0.07 0.03 -0.04 2.34 2.27 2di7A19 GLN 69 H 0.02 0.11 0.18 -0.55 8.47 8.24 2di7A19 GLN 69 HA -0.13 0.16 0.40 -0.75 4.36 4.04 2di7A19 GLN 69 HB2 0.04 0.00 0.06 -0.04 2.15 2.21 2di7A19 GLN 69 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 2di7A19 GLN 69 HG2 0.09 -0.04 0.15 -0.04 2.40 2.55 2di7A19 GLN 69 HG3 0.27 0.02 -0.03 -0.04 2.39 2.61 2di7A19 GLN 69 HE21 0.06 0.02 0.05 -0.04 6.97 7.05 2di7A19 GLN 69 HE22 0.07 -0.01 0.02 -0.04 7.69 7.72 2di7A19 PHE 70 H 0.09 0.05 -0.25 -0.55 8.34 7.67 2di7A19 PHE 70 HA -0.01 0.15 0.62 -0.75 4.62 4.62 2di7A19 PHE 70 HB2 -0.00 -0.06 -0.03 -0.04 3.15 3.02 2di7A19 PHE 70 HB3 -0.01 -0.01 -0.07 -0.04 3.06 2.93 2di7A19 PHE 70 HD2 -0.01 -0.08 -0.13 -0.04 7.28 7.02 2di7A19 PHE 70 HE2 -0.00 -0.03 -0.01 -0.04 7.38 7.29 2di7A19 PHE 70 HZ -0.00 -0.03 -0.00 -0.04 7.32 7.24 2di7A19 THR 71 H 0.04 0.25 0.06 -0.55 8.28 8.08 2di7A19 THR 71 HA 0.03 0.17 0.96 -0.75 4.39 4.80 2di7A19 THR 71 HB -0.04 0.01 0.18 -0.04 4.32 4.42 2di7A19 THR 71 HG23 -0.07 0.02 -0.18 -0.04 1.22 0.96 2di7A19 ARG 72 H 0.04 0.19 0.06 -0.55 8.46 8.20 2di7A19 ARG 72 HA 0.03 0.09 0.65 -0.75 4.34 4.36 2di7A19 ARG 72 HB2 0.05 -0.00 0.16 -0.04 1.90 2.07 2di7A19 ARG 72 HB3 0.05 0.02 -0.01 -0.04 1.80 1.81 2di7A19 ARG 72 HG2 0.05 -0.03 -0.09 -0.04 1.67 1.56 2di7A19 ARG 72 HG3 0.03 0.00 -0.01 -0.04 1.67 1.65 2di7A19 ARG 72 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2di7A19 ARG 72 HD3 0.03 0.01 -0.03 -0.04 3.22 3.18 2di7A19 VAL 73 H -0.00 0.25 0.28 -0.55 8.24 8.22 2di7A19 VAL 73 HA 0.03 0.22 0.94 -0.75 4.13 4.57 2di7A19 VAL 73 HB -0.12 -0.03 0.06 -0.04 2.12 1.99 2di7A19 VAL 73 HG13 -0.07 -0.04 -0.10 -0.04 0.97 0.71 2di7A19 VAL 73 HG23 -0.12 -0.01 -0.39 -0.04 0.95 0.38 2di7A19 GLY 74 H 0.10 0.22 0.11 -0.55 8.43 8.32 2di7A19 GLY 74 HA2 0.05 0.19 0.80 -0.51 4.01 4.54 2di7A19 GLY 74 HA3 0.08 0.01 0.40 -0.51 4.01 3.98 2di7A19 VAL 75 H 0.03 0.30 -0.01 -0.55 8.24 8.01 2di7A19 VAL 75 HA 0.15 0.10 0.54 -0.75 4.13 4.16 2di7A19 VAL 75 HB 0.01 0.07 0.07 -0.04 2.12 2.23 2di7A19 VAL 75 HG13 0.07 -0.04 -0.18 -0.04 0.97 0.77 2di7A19 VAL 75 HG23 -0.10 -0.02 -0.18 -0.04 0.95 0.61 2di7A19 GLN 76 H 0.08 0.30 0.22 -0.55 8.47 8.53 2di7A19 GLN 76 HA 0.03 0.13 0.87 -0.75 4.36 4.63 2di7A19 GLN 76 HB2 0.04 0.06 -0.14 -0.04 2.15 2.07 2di7A19 GLN 76 HB3 0.03 0.03 0.16 -0.04 2.02 2.20 2di7A19 GLN 76 HG2 0.02 -0.02 -0.06 -0.04 2.40 2.29 2di7A19 GLN 76 HG3 0.03 -0.00 -0.25 -0.04 2.39 2.12 2di7A19 GLN 76 HE21 0.03 0.03 -0.05 -0.04 6.97 6.94 2di7A19 GLN 76 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2di7A19 VAL 77 H 0.03 0.20 0.11 -0.55 8.24 8.04 2di7A19 VAL 77 HA 0.02 0.22 0.93 -0.75 4.13 4.54 2di7A19 VAL 77 HB 0.02 0.01 0.01 -0.04 2.12 2.12 2di7A19 VAL 77 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 2di7A19 VAL 77 HG23 0.00 0.03 0.17 -0.04 0.95 1.11 2di7A19 LEU 78 H 0.05 0.53 0.27 -0.55 8.37 8.67 2di7A19 LEU 78 HA 0.12 0.19 0.98 -0.75 4.35 4.89 2di7A19 LEU 78 HB2 0.02 -0.01 -0.03 -0.04 1.64 1.57 2di7A19 LEU 78 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.59 2di7A19 LEU 78 HG 0.02 0.00 0.10 -0.04 1.64 1.72 2di7A19 LEU 78 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2di7A19 LEU 78 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 2di7A19 ASP 79 H 0.04 0.19 0.19 -0.55 8.40 8.27 2di7A19 ASP 79 HA -0.49 0.02 0.77 -0.75 4.63 4.18 2di7A19 ASP 79 HB2 -0.58 0.14 -0.03 -0.04 2.71 2.20 2di7A19 ASP 79 HB3 -0.46 0.02 0.08 -0.04 2.70 2.30 2di7A19 ARG 80 H -0.23 0.30 0.35 -0.55 8.46 8.33 2di7A19 ARG 80 HA -0.10 0.19 0.92 -0.75 4.34 4.60 2di7A19 ARG 80 HB2 -0.10 -0.07 0.14 -0.04 1.90 1.83 2di7A19 ARG 80 HB3 -0.09 -0.02 -0.02 -0.04 1.80 1.64 2di7A19 ARG 80 HG2 -0.08 0.07 -0.15 -0.04 1.67 1.47 2di7A19 ARG 80 HG3 -0.07 0.02 -0.09 -0.04 1.67 1.49 2di7A19 ARG 80 HD2 -0.13 0.00 -0.06 -0.04 3.22 3.00 2di7A19 ARG 80 HD3 -0.07 -0.03 -0.05 -0.04 3.22 3.03 2di7A19 LYS 81 H -0.16 0.15 0.19 -0.55 8.42 8.05 2di7A19 LYS 81 HA -0.09 0.19 0.62 -0.75 4.32 4.28 2di7A19 LYS 81 HB2 -0.10 -0.12 0.06 -0.04 1.87 1.66 2di7A19 LYS 81 HB3 -0.07 -0.04 0.16 -0.04 1.79 1.80 2di7A19 LYS 81 HG2 -0.15 -0.03 0.04 -0.04 1.46 1.27 2di7A19 LYS 81 HG3 -0.19 -0.00 0.00 -0.04 1.46 1.23 2di7A19 LYS 81 HD2 -0.09 -0.00 0.01 -0.04 1.69 1.56 2di7A19 LYS 81 HD3 -0.10 0.05 -0.12 -0.04 1.68 1.47 2di7A19 LYS 81 HE2 -0.13 0.03 -0.04 -0.04 2.99 2.81 2di7A19 LYS 81 HE3 -0.29 -0.00 -0.05 -0.04 2.99 2.61 2di7A19 ASP 82 H -0.05 0.10 0.11 -0.55 8.40 8.02 2di7A19 ASP 82 HA -0.04 0.11 0.29 -0.75 4.63 4.23 2di7A19 ASP 82 HB2 -0.01 -0.05 0.17 -0.04 2.71 2.79 2di7A19 ASP 82 HB3 0.01 -0.18 0.07 -0.04 2.70 2.56 2di7A19 GLY 83 H -0.01 0.01 -0.16 -0.55 8.43 7.72 2di7A19 GLY 83 HA2 -0.02 0.40 0.77 -0.51 4.01 4.66 2di7A19 GLY 83 HA3 0.08 -0.16 0.30 -0.51 4.01 3.72 2di7A19 SER 84 H -0.14 0.18 -0.46 -0.55 8.46 7.49 2di7A19 SER 84 HA 0.02 0.49 1.01 -0.75 4.49 5.26 2di7A19 SER 84 HB2 -0.11 -0.09 0.03 -0.04 3.95 3.74 2di7A19 SER 84 HB3 -0.04 0.02 -0.05 -0.04 3.93 3.83 2di7A19 PHE 85 H 0.16 0.27 0.28 -0.55 8.34 8.49 2di7A19 PHE 85 HA -0.04 0.16 1.01 -0.75 4.62 5.01 2di7A19 PHE 85 HB2 -0.08 -0.04 0.08 -0.04 3.15 3.06 2di7A19 PHE 85 HB3 -0.05 0.06 -0.12 -0.04 3.06 2.91 2di7A19 PHE 85 HD2 0.01 0.04 -0.27 -0.04 7.28 7.01 2di7A19 PHE 85 HE2 0.09 0.09 -0.01 -0.04 7.38 7.51 2di7A19 PHE 85 HZ 0.07 0.09 0.02 -0.04 7.32 7.45 2di7A19 ILE 86 H 0.04 0.79 0.39 -0.55 8.25 8.91 2di7A19 ILE 86 HA -0.10 0.45 1.14 -0.75 4.18 4.91 2di7A19 ILE 86 HB 0.03 -0.08 -0.00 -0.04 1.89 1.80 2di7A19 ILE 86 HG12 -0.09 0.04 -0.25 -0.04 1.49 1.15 2di7A19 ILE 86 HG13 0.15 0.07 -0.02 -0.04 1.21 1.37 2di7A19 ILE 86 HG23 -0.07 0.06 0.06 -0.04 0.93 0.94 2di7A19 ILE 86 HD13 -0.45 -0.01 -0.08 -0.04 0.88 0.29 2di7A19 VAL 87 H -0.50 0.27 0.26 -0.55 8.24 7.72 2di7A19 VAL 87 HA -0.10 0.28 0.91 -0.75 4.13 4.46 2di7A19 VAL 87 HB -0.83 -0.07 0.12 -0.04 2.12 1.29 2di7A19 VAL 87 HG13 0.14 -0.00 -0.14 -0.04 0.97 0.92 2di7A19 VAL 87 HG23 -0.54 -0.01 -0.17 -0.04 0.95 0.19 2di7A19 ARG 88 H 0.02 0.50 0.32 -0.55 8.46 8.74 2di7A19 ARG 88 HA -0.01 0.16 0.83 -0.75 4.34 4.57 2di7A19 ARG 88 HB2 -0.02 0.02 0.09 -0.04 1.90 1.95 2di7A19 ARG 88 HB3 -0.03 0.01 -0.04 -0.04 1.80 1.69 2di7A19 ARG 88 HG2 -0.05 0.04 -0.15 -0.04 1.67 1.47 2di7A19 ARG 88 HG3 -0.08 -0.05 -0.63 -0.04 1.67 0.87 2di7A19 ARG 88 HD2 -0.11 -0.00 -0.08 -0.04 3.22 2.99 2di7A19 ARG 88 HD3 -0.30 -0.02 -0.10 -0.04 3.22 2.76 2di7A19 TYR 89 H -0.25 0.27 0.11 -0.55 8.29 7.87 2di7A19 TYR 89 HA 0.03 0.31 0.78 -0.75 4.56 4.93 2di7A19 TYR 89 HB2 0.02 -0.01 -0.18 -0.04 3.06 2.84 2di7A19 TYR 89 HB3 0.03 -0.08 -0.27 -0.04 2.98 2.61 2di7A19 TYR 89 HD2 0.02 0.03 -0.42 -0.04 7.15 6.74 2di7A19 TYR 89 HE2 -0.04 0.04 -0.14 -0.04 6.85 6.66 2di7A19 ARG 90 H 0.22 0.19 0.12 -0.55 8.46 8.44 2di7A19 ARG 90 HA 0.07 0.15 0.89 -0.75 4.34 4.69 2di7A19 ARG 90 HB2 0.28 -0.03 0.00 -0.04 1.90 2.11 2di7A19 ARG 90 HB3 0.12 0.04 -0.04 -0.04 1.80 1.88 2di7A19 ARG 90 HG2 0.19 -0.05 0.15 -0.04 1.67 1.92 2di7A19 ARG 90 HG3 0.40 0.05 -0.12 -0.04 1.67 1.96 2di7A19 ARG 90 HD2 0.09 0.00 -0.04 -0.04 3.22 3.24 2di7A19 ARG 90 HD3 0.09 0.02 -0.01 -0.04 3.22 3.28 2di7A19 MET 91 H 0.11 -0.03 0.14 -0.55 8.47 8.15 2di7A19 MET 91 HA -0.23 0.24 0.88 -0.75 4.52 4.66 2di7A19 MET 91 HB2 0.06 0.03 -0.15 -0.04 2.15 2.04 2di7A19 MET 91 HB3 0.05 0.04 0.08 -0.04 2.03 2.16 2di7A19 MET 91 HG2 0.01 0.16 -0.02 -0.04 2.63 2.74 2di7A19 MET 91 HG3 -0.11 -0.07 -0.17 -0.04 2.56 2.17 2di7A19 MET 91 HE3 -0.09 -0.01 -0.12 -0.04 2.10 1.84 2di7A19 TYR 92 H 0.13 -0.05 0.15 -0.55 8.29 7.97 2di7A19 TYR 92 HA 0.06 0.00 0.32 -0.75 4.56 4.19 2di7A19 TYR 92 HB2 0.04 0.01 0.19 -0.04 3.06 3.26 2di7A19 TYR 92 HB3 0.04 -0.05 0.04 -0.04 2.98 2.96 2di7A19 TYR 92 HD2 0.04 -0.11 -0.14 -0.04 7.15 6.91 2di7A19 TYR 92 HE2 0.04 -0.03 -0.10 -0.04 6.85 6.72 2di7A19 ALA 93 H 0.06 0.13 -0.33 -0.55 8.40 7.72 2di7A19 ALA 93 HA 0.06 0.03 0.54 -0.75 4.34 4.22 2di7A19 ALA 93 HB3 -0.06 0.07 -0.10 -0.04 1.41 1.27 2di7A19 SER 94 H 0.05 0.12 0.09 -0.55 8.46 8.16 2di7A19 SER 94 HA -0.02 0.10 0.49 -0.75 4.49 4.30 2di7A19 SER 94 HB2 0.01 -0.03 0.17 -0.04 3.95 4.06 2di7A19 SER 94 HB3 -0.02 0.04 -0.02 -0.04 3.93 3.88 2di7A19 TYR 95 H -0.24 0.30 0.26 -0.55 8.29 8.05 2di7A19 TYR 95 HA -0.00 0.09 0.93 -0.75 4.56 4.82 2di7A19 TYR 95 HB2 -0.00 -0.04 -0.07 -0.04 3.06 2.90 2di7A19 TYR 95 HB3 -0.01 0.03 -0.15 -0.04 2.98 2.81 2di7A19 TYR 95 HD2 0.01 0.07 -0.21 -0.04 7.15 6.98 2di7A19 TYR 95 HE2 0.02 0.13 0.05 -0.04 6.85 7.01 2di7A19 LYS 96 H 0.09 0.08 0.15 -0.55 8.42 8.19 2di7A19 LYS 96 HA -0.06 0.18 0.72 -0.75 4.32 4.41 2di7A19 LYS 96 HB2 0.03 -0.06 0.17 -0.04 1.87 1.97 2di7A19 LYS 96 HB3 0.01 0.02 0.01 -0.04 1.79 1.80 2di7A19 LYS 96 HG2 -0.03 0.05 -0.01 -0.04 1.46 1.42 2di7A19 LYS 96 HG3 -0.00 -0.01 -0.05 -0.04 1.46 1.35 2di7A19 LYS 96 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 2di7A19 LYS 96 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 2di7A19 LYS 96 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 2di7A19 LYS 96 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2di7A19 ASN 97 H 0.11 0.03 0.16 -0.55 8.53 8.29 2di7A19 ASN 97 HA 0.12 0.25 0.87 -0.75 4.76 5.24 2di7A19 ASN 97 HB2 0.04 -0.12 0.06 -0.04 2.88 2.81 2di7A19 ASN 97 HB3 0.04 0.41 0.22 -0.04 2.79 3.42 2di7A19 ASN 97 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 2di7A19 ASN 97 HD22 0.02 -0.01 -0.06 -0.04 7.74 7.64 2di7A19 LEU 98 H 0.08 0.29 0.24 -0.55 8.37 8.44 2di7A19 LEU 98 HA -0.02 0.14 0.99 -0.75 4.35 4.71 2di7A19 LEU 98 HB2 -0.03 0.03 0.01 -0.04 1.64 1.61 2di7A19 LEU 98 HB3 -0.10 0.03 -0.01 -0.04 1.64 1.52 2di7A19 LEU 98 HG -0.18 -0.02 -0.28 -0.04 1.64 1.11 2di7A19 LEU 98 HD13 -1.04 0.02 -0.09 -0.04 0.93 -0.23 2di7A19 LEU 98 HD23 -0.20 -0.00 -0.08 -0.04 0.89 0.56 2di7A19 LYS 99 H -0.06 0.33 0.32 -0.55 8.42 8.47 2di7A19 LYS 99 HA 0.02 0.39 1.14 -0.75 4.32 5.11 2di7A19 LYS 99 HB2 -0.01 -0.03 -0.07 -0.04 1.87 1.72 2di7A19 LYS 99 HB3 -0.03 0.16 0.12 -0.04 1.79 2.01 2di7A19 LYS 99 HG2 0.00 -0.05 -0.26 -0.04 1.46 1.11 2di7A19 LYS 99 HG3 0.03 -0.07 0.02 -0.04 1.46 1.40 2di7A19 LYS 99 HD2 -0.00 -0.03 -0.12 -0.04 1.69 1.50 2di7A19 LYS 99 HD3 -0.00 0.00 -0.15 -0.04 1.68 1.48 2di7A19 LYS 99 HE2 -0.02 -0.00 -0.14 -0.04 2.99 2.79 2di7A19 LYS 99 HE3 -0.02 0.03 -0.20 -0.04 2.99 2.76 2di7A19 VAL 100 H 0.06 0.25 0.33 -0.55 8.24 8.33 2di7A19 VAL 100 HA -0.02 0.37 1.12 -0.75 4.13 4.84 2di7A19 VAL 100 HB -0.01 -0.02 0.08 -0.04 2.12 2.13 2di7A19 VAL 100 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.73 2di7A19 VAL 100 HG23 -0.09 0.03 -0.18 -0.04 0.95 0.66 2di7A19 GLU 101 H 0.04 0.44 0.26 -0.55 8.60 8.79 2di7A19 GLU 101 HA 0.13 0.06 0.78 -0.75 4.29 4.51 2di7A19 GLU 101 HB2 0.02 0.02 -0.04 -0.04 2.09 2.05 2di7A19 GLU 101 HB3 0.00 -0.00 -0.11 -0.04 1.99 1.84 2di7A19 GLU 101 HG2 0.16 -0.01 0.03 -0.04 2.34 2.48 2di7A19 GLU 101 HG3 0.06 0.02 -0.35 -0.04 2.34 2.03 2di7A19 ILE 102 H 0.13 0.16 0.09 -0.55 8.25 8.08 2di7A19 ILE 102 HA 0.09 0.36 1.13 -0.75 4.18 5.01 2di7A19 ILE 102 HB 0.16 -0.12 0.15 -0.04 1.89 2.04 2di7A19 ILE 102 HG12 0.21 0.05 -0.12 -0.04 1.49 1.58 2di7A19 ILE 102 HG13 0.16 -0.01 -0.32 -0.04 1.21 1.00 2di7A19 ILE 102 HG23 0.18 0.04 -0.14 -0.04 0.93 0.96 2di7A19 ILE 102 HD13 0.13 -0.02 -0.14 -0.04 0.88 0.82 2di7A19 LYS 103 H 0.04 0.49 0.24 -0.55 8.42 8.64 2di7A19 LYS 103 HA -0.01 0.27 0.92 -0.75 4.32 4.74 2di7A19 LYS 103 HB2 -0.06 0.04 -0.03 -0.04 1.87 1.78 2di7A19 LYS 103 HB3 -0.07 -0.19 -0.05 -0.04 1.79 1.44 2di7A19 LYS 103 HG2 -0.34 -0.01 -0.30 -0.04 1.46 0.76 2di7A19 LYS 103 HG3 -0.32 -0.05 -0.45 -0.04 1.46 0.60 2di7A19 LYS 103 HD2 -0.10 0.02 -0.16 -0.04 1.69 1.42 2di7A19 LYS 103 HD3 -0.12 -0.02 -0.15 -0.04 1.68 1.36 2di7A19 LYS 103 HE2 -0.31 0.02 -0.16 -0.04 2.99 2.49 2di7A19 LYS 103 HE3 -0.15 -0.01 -0.18 -0.04 2.99 2.60 2di7A19 PHE 104 H 0.08 0.54 0.19 -0.55 8.34 8.60 2di7A19 PHE 104 HA -0.15 0.21 0.91 -0.75 4.62 4.83 2di7A19 PHE 104 HB2 -0.20 0.01 -0.06 -0.04 3.15 2.87 2di7A19 PHE 104 HB3 -0.01 0.05 0.01 -0.04 3.06 3.07 2di7A19 PHE 104 HD2 -0.41 0.10 -0.06 -0.04 7.28 6.86 2di7A19 PHE 104 HE2 -0.23 -0.00 -0.08 -0.04 7.38 7.03 2di7A19 PHE 104 HZ -0.15 -0.01 -0.07 -0.04 7.32 7.04 2di7A19 GLN 105 H -0.35 0.23 0.11 -0.55 8.47 7.91 2di7A19 GLN 105 HA -0.34 0.04 0.31 -0.75 4.36 3.62 2di7A19 GLN 105 HB2 -0.90 0.26 0.00 -0.04 2.15 1.47 2di7A19 GLN 105 HB3 -0.42 -0.00 0.20 -0.04 2.02 1.76 2di7A19 GLN 105 HG2 -0.61 0.01 0.03 -0.04 2.40 1.80 2di7A19 GLN 105 HG3 -2.21 -0.02 -0.23 -0.04 2.39 -0.11 2di7A19 GLN 105 HE21 -0.27 0.01 -0.02 -0.04 6.97 6.65 2di7A19 GLN 105 HE22 -0.12 -0.01 -0.02 -0.04 7.69 7.50 2di7A19 GLY 106 H -0.15 -0.05 -0.29 -0.55 8.43 7.40 2di7A19 GLY 106 HA2 -0.07 -0.03 0.21 -0.51 4.01 3.61 2di7A19 GLY 106 HA3 -0.08 0.15 0.54 -0.51 4.01 4.11 2di7A19 GLN 107 H -0.04 -0.12 -0.11 -0.55 8.47 7.65 2di7A19 GLN 107 HA 0.05 0.05 0.47 -0.75 4.36 4.17 2di7A19 GLN 107 HB2 0.08 -0.01 0.09 -0.04 2.15 2.28 2di7A19 GLN 107 HB3 0.02 0.16 -0.45 -0.04 2.02 1.70 2di7A19 GLN 107 HG2 0.20 0.01 0.03 -0.04 2.40 2.60 2di7A19 GLN 107 HG3 0.18 0.12 -0.30 -0.04 2.39 2.35 2di7A19 GLN 107 HE21 -0.08 0.49 0.04 -0.04 6.97 7.39 2di7A19 GLN 107 HE22 0.16 -0.09 -0.02 -0.04 7.69 7.70 2di7A19 HIS 108 H 0.19 0.14 0.12 -0.55 8.41 8.32 2di7A19 HIS 108 HA 0.08 0.06 0.55 -0.75 4.63 4.57 2di7A19 HIS 108 HB2 0.03 -0.02 0.15 -0.04 3.26 3.38 2di7A19 HIS 108 HB3 0.04 0.19 0.01 -0.04 3.20 3.40 2di7A19 HIS 108 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.90 2di7A19 HIS 108 HE1 -0.00 -0.08 -0.23 -0.04 7.75 7.40 2di7A19 VAL 109 H 0.17 0.30 0.33 -0.55 8.24 8.50 2di7A19 VAL 109 HA 0.16 0.07 0.62 -0.75 4.13 4.22 2di7A19 VAL 109 HB 0.19 -0.07 0.03 -0.04 2.12 2.23 2di7A19 VAL 109 HG13 0.14 0.04 -0.15 -0.04 0.97 0.96 2di7A19 VAL 109 HG23 0.31 -0.02 -0.16 -0.04 0.95 1.04 2di7A19 ALA 110 H 0.19 -0.04 0.17 -0.55 8.40 8.17 2di7A19 ALA 110 HA 0.13 0.40 0.86 -0.75 4.34 4.98 2di7A19 ALA 110 HB3 0.26 -0.03 0.07 -0.04 1.41 1.67 2di7A19 LYS 111 H 0.12 0.15 0.09 -0.55 8.42 8.23 2di7A19 LYS 111 HA -0.10 0.16 0.49 -0.75 4.32 4.11 2di7A19 LYS 111 HB2 -0.05 -0.04 0.19 -0.04 1.87 1.93 2di7A19 LYS 111 HB3 -0.23 0.04 0.25 -0.04 1.79 1.81 2di7A19 LYS 111 HG2 -0.03 -0.02 0.06 -0.04 1.46 1.43 2di7A19 LYS 111 HG3 -0.05 0.04 0.04 -0.04 1.46 1.45 2di7A19 LYS 111 HD2 0.02 0.03 -0.00 -0.04 1.69 1.70 2di7A19 LYS 111 HD3 0.04 -0.08 0.00 -0.04 1.68 1.60 2di7A19 LYS 111 HE2 0.10 -0.04 0.08 -0.04 2.99 3.09 2di7A19 LYS 111 HE3 0.04 -0.02 0.04 -0.04 2.99 3.01 2di7A19 SER 112 H -0.01 0.58 -0.38 -0.55 8.46 8.11 2di7A19 SER 112 HA -0.40 0.17 0.38 -0.75 4.49 3.88 2di7A19 SER 112 HB2 0.32 0.01 0.07 -0.04 3.95 4.31 2di7A19 SER 112 HB3 0.23 0.02 0.09 -0.04 3.93 4.24 2di7A19 PRO 113 HA 0.06 0.14 0.46 -0.51 4.44 4.59 2di7A19 PRO 113 HB2 0.00 0.00 -0.04 -0.04 2.28 2.20 2di7A19 PRO 113 HB3 0.04 0.01 0.05 -0.04 2.02 2.08 2di7A19 PRO 113 HG2 -0.06 0.02 -0.03 -0.04 2.03 1.93 2di7A19 PRO 113 HG3 -0.02 0.02 0.02 -0.04 2.03 2.01 2di7A19 PRO 113 HD2 -0.13 0.13 0.28 -0.04 3.68 3.91 2di7A19 PRO 113 HD3 -0.06 0.04 0.18 -0.04 3.65 3.77 2di7A19 TYR 114 H 0.12 0.32 0.26 -0.55 8.29 8.44 2di7A19 TYR 114 HA -0.02 0.27 1.02 -0.75 4.56 5.08 2di7A19 TYR 114 HB2 -0.05 -0.12 0.22 -0.04 3.06 3.07 2di7A19 TYR 114 HB3 -0.05 0.06 0.03 -0.04 2.98 2.99 2di7A19 TYR 114 HD2 -0.03 -0.02 -0.09 -0.04 7.15 6.97 2di7A19 TYR 114 HE2 -0.00 -0.07 -0.11 -0.04 6.85 6.63 2di7A19 ILE 115 H 0.01 0.25 0.08 -0.55 8.25 8.05 2di7A19 ILE 115 HA 0.03 0.13 0.73 -0.75 4.18 4.32 2di7A19 ILE 115 HB 0.00 0.00 0.17 -0.04 1.89 2.03 2di7A19 ILE 115 HG12 -0.03 0.05 -0.03 -0.04 1.49 1.44 2di7A19 ILE 115 HG13 -0.02 0.01 -0.02 -0.04 1.21 1.13 2di7A19 ILE 115 HG23 0.00 0.00 -0.13 -0.04 0.93 0.77 2di7A19 ILE 115 HD13 -0.01 0.00 -0.18 -0.04 0.88 0.65 2di7A19 LEU 116 H 0.04 0.43 0.27 -0.55 8.37 8.57 2di7A19 LEU 116 HA 0.04 0.13 0.84 -0.75 4.35 4.60 2di7A19 LEU 116 HB2 0.04 -0.04 0.28 -0.04 1.64 1.88 2di7A19 LEU 116 HB3 0.03 0.02 0.02 -0.04 1.64 1.67 2di7A19 LEU 116 HG 0.04 -0.01 -0.17 -0.04 1.64 1.46 2di7A19 LEU 116 HD13 0.03 0.05 0.05 -0.04 0.93 1.02 2di7A19 LEU 116 HD23 -0.02 0.05 -0.10 -0.04 0.89 0.77 2di7A19 LYS 117 H 0.02 0.30 0.23 -0.55 8.42 8.43 2di7A19 LYS 117 HA 0.02 0.19 0.72 -0.75 4.32 4.50 2di7A19 LYS 117 HB2 0.01 -0.08 0.06 -0.04 1.87 1.82 2di7A19 LYS 117 HB3 0.02 0.03 -0.26 -0.04 1.79 1.54 2di7A19 LYS 117 HG2 0.01 0.05 -0.04 -0.04 1.46 1.44 2di7A19 LYS 117 HG3 0.01 -0.02 -0.21 -0.04 1.46 1.20 2di7A19 LYS 117 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.55 2di7A19 LYS 117 HD3 0.01 -0.00 -0.16 -0.04 1.68 1.49 2di7A19 LYS 117 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2di7A19 LYS 117 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2di7A19 GLY 118 H 0.01 0.14 0.06 -0.55 8.43 8.09 2di7A19 GLY 118 HA2 0.00 -0.01 0.40 -0.51 4.01 3.89 2di7A19 GLY 118 HA3 0.00 0.15 0.63 -0.51 4.01 4.29 2di7A19 SER 119 H 0.00 0.27 0.21 -0.55 8.46 8.39 2di7A19 SER 119 HA -0.00 0.14 0.64 -0.75 4.49 4.52 2di7A19 SER 119 HB2 -0.00 0.06 -0.20 -0.04 3.95 3.77 2di7A19 SER 119 HB3 -0.00 -0.01 -0.03 -0.04 3.93 3.84 2di7A19 GLY 120 H -0.00 0.11 0.04 -0.55 8.43 8.03 2di7A19 GLY 120 HA2 -0.00 0.04 0.37 -0.51 4.01 3.91 2di7A19 GLY 120 HA3 -0.00 0.22 0.86 -0.51 4.01 4.58 2di7A19 PRO 121 HA -0.00 0.08 0.41 -0.51 4.44 4.41 2di7A19 PRO 121 HB2 -0.00 0.02 0.17 -0.04 2.28 2.42 2di7A19 PRO 121 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2di7A19 PRO 121 HG2 -0.00 0.04 0.14 -0.04 2.03 2.18 2di7A19 PRO 121 HG3 -0.00 0.04 0.11 -0.04 2.03 2.13 2di7A19 PRO 121 HD2 -0.00 0.12 0.17 -0.04 3.68 3.93 2di7A19 PRO 121 HD3 -0.00 0.09 0.17 -0.04 3.65 3.87 2di7A19 SER 122 H -0.00 0.39 0.25 -0.55 8.46 8.56 2di7A19 SER 122 HA -0.00 0.09 0.81 -0.75 4.49 4.63 2di7A19 SER 122 HB2 -0.00 0.02 -0.02 -0.04 3.95 3.91 2di7A19 SER 122 HB3 -0.00 0.03 0.14 -0.04 3.93 4.05 2di7A19 SER 123 H -0.00 0.16 0.09 -0.55 8.46 8.16 2di7A19 SER 123 HA -0.00 -0.01 0.33 -0.75 4.49 4.05 2di7A19 SER 123 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.92 2di7A19 SER 123 HB3 -0.00 0.02 0.10 -0.04 3.93 4.01 2di7A19 GLY 124 H -0.00 0.03 0.09 -0.55 8.43 8.00 2di7A19 GLY 124 HA2 -0.00 0.01 0.18 -0.51 4.01 3.69 2di7A19 GLY 124 HA3 -0.00 0.25 0.70 -0.51 4.01 4.44