============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 3 1.040 -42.909 -22.891 -79.927 -99.200 -91.000 TRP6 3 1.020 -41.868 -23.674 -77.955 -99.200 -91.000 HIS 7 0.900 -34.107 -13.878 -76.575 -99.200 -91.000 HIS 8 0.900 -28.958 -17.887 -79.955 -99.200 -91.000 PHE 21 1.000 -26.205 -16.316 -73.016 -99.200 -91.000 PHE 30 1.000 -16.665 -22.637 -55.924 -99.200 -91.000 PHE 45 1.000 -37.060 -35.920 -67.019 -99.200 -91.000 TYR 46 0.840 -28.840 -31.942 -71.943 -99.200 -91.000 TYR 52 0.840 -15.230 -38.391 -67.354 -99.200 -91.000 TYR 65 0.840 -17.962 -20.796 -71.549 -99.200 -91.000 PHE 75 1.000 -35.189 -30.161 -70.948 -99.200 -91.000 TRP 83 1.040 -18.747 -16.031 -63.231 -99.200 -91.000 TRP6 83 1.020 -17.195 -15.276 -64.848 -99.200 -91.000 PHE 84 1.000 -21.155 -23.171 -68.288 -99.200 -91.000 TYR 85 0.840 -16.066 -21.471 -61.766 -99.200 -91.000 PHE 89 1.000 -12.139 -33.284 -62.402 -99.200 -91.000 TRP 95 1.040 -9.878 -42.520 -65.401 -99.200 -91.000 TRP6 95 1.020 -12.197 -42.602 -65.875 -99.200 -91.000 TYR 98 0.840 -4.025 -42.984 -65.790 -99.200 -91.000 PHE 102 1.000 1.933 -44.753 -68.372 -99.200 -91.000 TYR 115 0.840 -23.596 -30.236 -62.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dxbP1 PRO 8 HA -0.18 -0.10 0.23 -0.51 4.44 3.88 2dxbP1 PRO 8 HB2 -0.29 -0.00 -0.09 -0.04 2.28 1.86 2dxbP1 PRO 8 HB3 -0.16 -0.00 0.03 -0.04 2.02 1.85 2dxbP1 PRO 8 HG2 0.08 -0.02 0.08 -0.04 2.03 2.13 2dxbP1 PRO 8 HG3 0.04 0.00 0.03 -0.04 2.03 2.05 2dxbP1 PRO 8 HD2 0.01 -0.01 0.03 -0.04 3.68 3.67 2dxbP1 PRO 8 HD3 -0.02 -0.00 0.03 -0.04 3.65 3.62 2dxbP1 VAL 9 H -0.23 0.14 0.10 -0.55 8.24 7.70 2dxbP1 VAL 9 HA -0.03 0.19 0.89 -0.75 4.13 4.42 2dxbP1 VAL 9 HB -0.10 -0.02 0.07 -0.04 2.12 2.03 2dxbP1 VAL 9 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.79 2dxbP1 VAL 9 HG23 -0.03 0.01 -0.06 -0.04 0.95 0.83 2dxbP1 TRP 10 H 0.22 0.20 0.14 -0.55 7.97 7.99 2dxbP1 TRP 10 HA 0.00 0.18 0.93 -0.75 4.62 4.98 2dxbP1 TRP 10 HB2 0.00 -0.02 0.10 -0.04 3.23 3.27 2dxbP1 TRP 10 HB3 0.01 0.04 -0.07 -0.04 3.23 3.17 2dxbP1 TRP 10 HD1 -0.00 0.02 -0.02 -0.04 7.22 7.18 2dxbP1 TRP 10 HE1 -0.00 0.04 -0.08 -0.04 10.20 10.11 2dxbP1 TRP 10 HE3 0.00 -0.02 -0.01 -0.04 7.59 7.53 2dxbP1 TRP 10 HZ2 -0.00 0.00 -0.05 -0.04 7.44 7.35 2dxbP1 TRP 10 HZ3 0.01 0.04 -0.02 -0.04 7.13 7.11 2dxbP1 TRP 10 HH2 0.01 0.03 -0.03 -0.04 7.19 7.15 2dxbP1 ASP 11 H 0.12 0.23 0.12 -0.55 8.40 8.33 2dxbP1 ASP 11 HA 0.09 0.05 0.52 -0.75 4.63 4.54 2dxbP1 ASP 11 HB2 0.04 0.10 0.14 -0.04 2.71 2.95 2dxbP1 ASP 11 HB3 0.10 0.03 0.24 -0.04 2.70 3.03 2dxbP1 ARG 12 H 0.10 0.24 0.28 -0.55 8.46 8.52 2dxbP1 ARG 12 HA 0.11 0.21 0.76 -0.75 4.34 4.67 2dxbP1 ARG 12 HB2 0.07 0.01 0.13 -0.04 1.90 2.08 2dxbP1 ARG 12 HB3 0.05 0.00 0.11 -0.04 1.80 1.93 2dxbP1 ARG 12 HG2 0.05 0.00 -0.02 -0.04 1.67 1.67 2dxbP1 ARG 12 HG3 0.13 0.11 -0.08 -0.04 1.67 1.79 2dxbP1 ARG 12 HD2 0.03 -0.02 0.03 -0.04 3.22 3.22 2dxbP1 ARG 12 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 2dxbP1 THR 13 H 0.09 0.05 -0.07 -0.55 8.28 7.80 2dxbP1 THR 13 HA 0.05 0.25 0.88 -0.75 4.39 4.82 2dxbP1 THR 13 HB 0.03 0.03 0.09 -0.04 4.32 4.43 2dxbP1 THR 13 HG23 0.04 0.01 -0.04 -0.04 1.22 1.18 2dxbP1 HIS 14 H 0.19 0.11 -0.20 -0.55 8.41 7.95 2dxbP1 HIS 14 HA 0.03 0.10 0.32 -0.75 4.63 4.33 2dxbP1 HIS 14 HB2 0.06 -0.00 0.08 -0.04 3.26 3.35 2dxbP1 HIS 14 HB3 0.09 0.05 0.08 -0.04 3.20 3.37 2dxbP1 HIS 14 HD2 0.13 -0.00 -0.12 -0.04 6.97 6.94 2dxbP1 HIS 14 HE1 0.04 0.06 -0.05 -0.04 7.75 7.75 2dxbP1 HIS 15 H 0.17 0.16 -0.17 -0.55 8.41 8.03 2dxbP1 HIS 15 HA -0.24 0.10 0.33 -0.75 4.63 4.07 2dxbP1 HIS 15 HB2 0.04 0.04 0.06 -0.04 3.26 3.36 2dxbP1 HIS 15 HB3 -0.01 0.00 0.02 -0.04 3.20 3.17 2dxbP1 HIS 15 HD2 -0.03 0.01 -0.15 -0.04 6.97 6.75 2dxbP1 HIS 15 HE1 0.03 0.00 -0.05 -0.04 7.75 7.68 2dxbP1 ALA 16 H 0.03 0.13 -0.25 -0.55 8.40 7.77 2dxbP1 ALA 16 HA -0.13 0.01 0.40 -0.75 4.34 3.87 2dxbP1 ALA 16 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 2dxbP1 LYS 17 H -0.08 0.52 -0.12 -0.55 8.42 8.19 2dxbP1 LYS 17 HA -0.07 0.03 0.43 -0.75 4.32 3.96 2dxbP1 LYS 17 HB2 -0.06 0.07 0.10 -0.04 1.87 1.94 2dxbP1 LYS 17 HB3 -0.04 -0.01 0.02 -0.04 1.79 1.71 2dxbP1 LYS 17 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 2dxbP1 LYS 17 HG3 -0.01 0.11 0.06 -0.04 1.46 1.59 2dxbP1 LYS 17 HD2 0.03 -0.05 -0.12 -0.04 1.69 1.51 2dxbP1 LYS 17 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 2dxbP1 LYS 17 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2dxbP1 LYS 17 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.86 2dxbP1 MET 18 H -0.28 0.36 -0.26 -0.55 8.47 7.75 2dxbP1 MET 18 HA -0.18 0.12 0.62 -0.75 4.52 4.32 2dxbP1 MET 18 HB2 -0.31 -0.05 0.05 -0.04 2.15 1.79 2dxbP1 MET 18 HB3 -0.47 0.06 0.14 -0.04 2.03 1.72 2dxbP1 MET 18 HG2 -0.42 -0.02 -0.36 -0.04 2.63 1.79 2dxbP1 MET 18 HG3 -0.27 0.05 -0.02 -0.04 2.56 2.28 2dxbP1 MET 18 HE3 -0.07 0.03 -0.07 -0.04 2.10 1.96 2dxbP1 ALA 19 H -0.35 0.45 0.01 -0.55 8.40 7.97 2dxbP1 ALA 19 HA -0.27 0.25 0.91 -0.75 4.34 4.47 2dxbP1 ALA 19 HB3 -0.44 -0.05 -0.04 -0.04 1.41 0.84 2dxbP1 THR 20 H -0.16 0.54 -0.01 -0.55 8.28 8.10 2dxbP1 THR 20 HA -0.09 -0.09 0.44 -0.75 4.39 3.90 2dxbP1 THR 20 HB -0.08 0.09 0.13 -0.04 4.32 4.41 2dxbP1 THR 20 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.02 2dxbP1 GLY 21 H -0.06 0.09 0.19 -0.55 8.43 8.10 2dxbP1 GLY 21 HA2 -0.05 -0.03 0.35 -0.51 4.01 3.77 2dxbP1 GLY 21 HA3 -0.05 0.12 0.47 -0.51 4.01 4.04 2dxbP1 ILE 22 H -0.10 0.33 -0.48 -0.55 8.25 7.45 2dxbP1 ILE 22 HA -0.07 0.16 0.90 -0.75 4.18 4.42 2dxbP1 ILE 22 HB -0.15 0.03 0.06 -0.04 1.89 1.79 2dxbP1 ILE 22 HG12 -0.09 0.14 -0.34 -0.04 1.49 1.15 2dxbP1 ILE 22 HG13 -0.11 0.07 -0.06 -0.04 1.21 1.07 2dxbP1 ILE 22 HG23 -0.12 -0.03 -0.22 -0.04 0.93 0.52 2dxbP1 ILE 22 HD13 -0.06 0.02 -0.11 -0.04 0.88 0.68 2dxbP1 GLY 23 H -0.13 0.71 0.27 -0.55 8.43 8.74 2dxbP1 GLY 23 HA2 -0.09 -0.01 0.37 -0.51 4.01 3.77 2dxbP1 GLY 23 HA3 -0.08 0.19 0.76 -0.51 4.01 4.37 2dxbP1 ASP 24 H -0.08 0.31 0.20 -0.55 8.40 8.29 2dxbP1 ASP 24 HA -0.12 0.04 0.81 -0.75 4.63 4.60 2dxbP1 ASP 24 HB2 -0.01 0.01 -0.05 -0.04 2.71 2.62 2dxbP1 ASP 24 HB3 0.00 0.02 0.11 -0.04 2.70 2.80 2dxbP1 PRO 25 HA 0.04 0.04 0.37 -0.51 4.44 4.39 2dxbP1 PRO 25 HB2 -0.01 0.31 0.20 -0.04 2.28 2.74 2dxbP1 PRO 25 HB3 -0.21 0.00 0.07 -0.04 2.02 1.84 2dxbP1 PRO 25 HG2 -0.26 0.03 -0.07 -0.04 2.03 1.69 2dxbP1 PRO 25 HG3 -1.31 0.01 -0.03 -0.04 2.03 0.66 2dxbP1 PRO 25 HD2 -0.24 0.12 0.23 -0.04 3.68 3.75 2dxbP1 PRO 25 HD3 -0.38 0.11 0.21 -0.04 3.65 3.55 2dxbP1 GLN 26 H -0.10 0.13 -0.32 -0.55 8.47 7.63 2dxbP1 GLN 26 HA -0.04 0.01 0.39 -0.75 4.36 3.96 2dxbP1 GLN 26 HB2 -0.09 0.16 -0.17 -0.04 2.15 2.01 2dxbP1 GLN 26 HB3 -0.06 0.03 0.00 -0.04 2.02 1.94 2dxbP1 GLN 26 HG2 -0.03 0.06 0.04 -0.04 2.40 2.42 2dxbP1 GLN 26 HG3 -0.02 -0.06 0.02 -0.04 2.39 2.29 2dxbP1 GLN 26 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.85 2dxbP1 GLN 26 HE22 -0.02 0.01 0.00 -0.04 7.69 7.64 2dxbP1 CYS 27 H -0.26 0.26 -0.26 -0.55 8.50 7.69 2dxbP1 CYS 27 HA -0.22 0.12 0.43 -0.75 4.58 4.16 2dxbP1 CYS 27 HB2 -0.45 0.06 0.04 -0.04 2.97 2.58 2dxbP1 CYS 27 HB3 -0.33 0.05 0.10 -0.04 2.97 2.76 2dxbP1 PHE 28 H -0.12 0.46 -0.40 -0.55 8.34 7.72 2dxbP1 PHE 28 HA -0.05 0.21 0.77 -0.75 4.62 4.80 2dxbP1 PHE 28 HB2 -0.08 0.31 -0.03 -0.04 3.15 3.31 2dxbP1 PHE 28 HB3 -0.06 -0.14 -0.07 -0.04 3.06 2.75 2dxbP1 PHE 28 HD2 -0.04 0.07 0.03 -0.04 7.28 7.30 2dxbP1 PHE 28 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 2dxbP1 PHE 28 HZ 0.08 -0.04 -0.04 -0.04 7.32 7.28 2dxbP1 LYS 29 H -0.03 0.39 -0.21 -0.55 8.42 8.02 2dxbP1 LYS 29 HA -0.09 -0.14 0.38 -0.75 4.32 3.73 2dxbP1 LYS 29 HB2 -0.02 0.08 0.22 -0.04 1.87 2.10 2dxbP1 LYS 29 HB3 -0.02 0.09 0.11 -0.04 1.79 1.92 2dxbP1 LYS 29 HG2 0.01 -0.00 -0.12 -0.04 1.46 1.30 2dxbP1 LYS 29 HG3 0.00 -0.09 0.07 -0.04 1.46 1.40 2dxbP1 LYS 29 HD2 0.01 0.01 0.06 -0.04 1.69 1.73 2dxbP1 LYS 29 HD3 0.01 0.04 0.01 -0.04 1.68 1.69 2dxbP1 LYS 29 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 2dxbP1 LYS 29 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.97 2dxbP1 GLY 30 H -0.13 0.06 0.16 -0.55 8.43 7.98 2dxbP1 GLY 30 HA2 0.03 -0.02 0.37 -0.51 4.01 3.88 2dxbP1 GLY 30 HA3 0.02 0.16 0.44 -0.51 4.01 4.11 2dxbP1 MET 31 H -0.04 0.55 -0.47 -0.55 8.47 7.95 2dxbP1 MET 31 HA 0.01 0.13 0.52 -0.75 4.52 4.43 2dxbP1 MET 31 HB2 0.05 0.14 0.03 -0.04 2.15 2.33 2dxbP1 MET 31 HB3 0.04 -0.06 0.05 -0.04 2.03 2.03 2dxbP1 MET 31 HG2 0.05 -0.05 -0.03 -0.04 2.63 2.56 2dxbP1 MET 31 HG3 0.04 0.15 -0.18 -0.04 2.56 2.53 2dxbP1 MET 31 HE3 0.12 -0.02 -0.02 -0.04 2.10 2.14 2dxbP1 ALA 32 H -0.19 -0.01 -0.32 -0.55 8.40 7.33 2dxbP1 ALA 32 HA -0.03 0.37 0.64 -0.75 4.34 4.56 2dxbP1 ALA 32 HB3 -0.41 -0.06 -0.22 -0.04 1.41 0.68 2dxbP1 GLY 33 H 0.06 0.14 -0.35 -0.55 8.43 7.73 2dxbP1 GLY 33 HA2 0.13 0.05 0.25 -0.51 4.01 3.93 2dxbP1 GLY 33 HA3 0.12 0.10 0.47 -0.51 4.01 4.20 2dxbP1 LYS 34 H 0.13 0.11 0.14 -0.55 8.42 8.24 2dxbP1 LYS 34 HA 0.15 0.01 0.50 -0.75 4.32 4.23 2dxbP1 LYS 34 HB2 0.05 -0.03 0.10 -0.04 1.87 1.95 2dxbP1 LYS 34 HB3 0.05 -0.00 0.11 -0.04 1.79 1.90 2dxbP1 LYS 34 HG2 -0.03 0.32 -0.26 -0.04 1.46 1.45 2dxbP1 LYS 34 HG3 -0.02 -0.07 0.03 -0.04 1.46 1.36 2dxbP1 LYS 34 HD2 -0.00 -0.05 -0.00 -0.04 1.69 1.60 2dxbP1 LYS 34 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.57 2dxbP1 LYS 34 HE2 -0.06 0.12 -0.04 -0.04 2.99 2.97 2dxbP1 LYS 34 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 2dxbP1 SER 35 H -0.18 0.08 0.17 -0.55 8.46 7.97 2dxbP1 SER 35 HA -0.02 0.01 0.45 -0.75 4.49 4.17 2dxbP1 SER 35 HB2 -0.43 -0.08 0.13 -0.04 3.95 3.52 2dxbP1 SER 35 HB3 -1.80 -0.02 0.13 -0.04 3.93 2.21 2dxbP1 LYS 36 H 0.07 0.05 0.20 -0.55 8.42 8.18 2dxbP1 LYS 36 HA -0.23 0.16 0.56 -0.75 4.32 4.07 2dxbP1 LYS 36 HB2 -0.14 0.04 0.11 -0.04 1.87 1.84 2dxbP1 LYS 36 HB3 -0.34 -0.05 0.08 -0.04 1.79 1.44 2dxbP1 LYS 36 HG2 -1.29 -0.02 -0.05 -0.04 1.46 0.06 2dxbP1 LYS 36 HG3 -0.39 0.01 0.10 -0.04 1.46 1.14 2dxbP1 LYS 36 HD2 -0.13 -0.01 0.02 -0.04 1.69 1.54 2dxbP1 LYS 36 HD3 -0.19 0.04 -0.01 -0.04 1.68 1.48 2dxbP1 LYS 36 HE2 -0.20 -0.03 0.02 -0.04 2.99 2.74 2dxbP1 LYS 36 HE3 -0.16 -0.01 0.03 -0.04 2.99 2.80 2dxbP1 PHE 37 H 0.09 0.02 -0.09 -0.55 8.34 7.81 2dxbP1 PHE 37 HA -0.09 0.24 0.81 -0.75 4.62 4.83 2dxbP1 PHE 37 HB2 -0.63 -0.07 -0.11 -0.04 3.15 2.31 2dxbP1 PHE 37 HB3 -0.27 0.01 -0.01 -0.04 3.06 2.75 2dxbP1 PHE 37 HD2 -0.26 -0.04 -0.08 -0.04 7.28 6.86 2dxbP1 PHE 37 HE2 -0.09 0.05 -0.09 -0.04 7.38 7.22 2dxbP1 PHE 37 HZ -0.07 0.07 -0.23 -0.04 7.32 7.05 2dxbP1 ASN 38 H 0.09 0.22 0.11 -0.55 8.53 8.41 2dxbP1 ASN 38 HA 0.03 0.14 0.79 -0.75 4.76 4.96 2dxbP1 ASN 38 HB2 -0.01 0.03 -0.06 -0.04 2.88 2.80 2dxbP1 ASN 38 HB3 -0.03 0.01 0.05 -0.04 2.79 2.79 2dxbP1 ASN 38 HD21 -0.12 0.01 -0.08 -0.04 7.03 6.80 2dxbP1 ASN 38 HD22 -0.10 -0.07 0.05 -0.04 7.74 7.57 2dxbP1 VAL 39 H -0.01 0.12 0.06 -0.55 8.24 7.87 2dxbP1 VAL 39 HA 0.00 0.00 0.19 -0.75 4.13 3.58 2dxbP1 VAL 39 HB -0.01 -0.00 0.08 -0.04 2.12 2.14 2dxbP1 VAL 39 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.80 2dxbP1 VAL 39 HG23 -0.00 -0.02 -0.14 -0.04 0.95 0.75 2dxbP1 GLY 40 H -0.03 0.75 0.33 -0.55 8.43 8.93 2dxbP1 GLY 40 HA2 -0.03 -0.00 0.38 -0.51 4.01 3.84 2dxbP1 GLY 40 HA3 -0.02 0.14 0.75 -0.51 4.01 4.37 2dxbP1 ASP 41 H -0.04 0.49 -0.06 -0.55 8.40 8.24 2dxbP1 ASP 41 HA -0.04 0.07 0.54 -0.75 4.63 4.46 2dxbP1 ASP 41 HB2 -0.06 -0.02 0.13 -0.04 2.71 2.72 2dxbP1 ASP 41 HB3 -0.04 0.06 -0.04 -0.04 2.70 2.63 2dxbP1 ARG 42 H -0.06 0.15 0.26 -0.55 8.46 8.26 2dxbP1 ARG 42 HA -0.13 0.26 0.86 -0.75 4.34 4.58 2dxbP1 ARG 42 HB2 -0.06 -0.04 0.23 -0.04 1.90 2.00 2dxbP1 ARG 42 HB3 -0.07 0.02 0.07 -0.04 1.80 1.77 2dxbP1 ARG 42 HG2 -0.05 0.05 0.06 -0.04 1.67 1.69 2dxbP1 ARG 42 HG3 -0.04 -0.01 0.06 -0.04 1.67 1.63 2dxbP1 ARG 42 HD2 -0.09 0.06 -0.09 -0.04 3.22 3.07 2dxbP1 ARG 42 HD3 -0.05 -0.01 -0.04 -0.04 3.22 3.08 2dxbP1 VAL 43 H -0.20 0.64 0.36 -0.55 8.24 8.49 2dxbP1 VAL 43 HA -0.21 0.17 1.05 -0.75 4.13 4.38 2dxbP1 VAL 43 HB -0.43 0.03 -0.05 -0.04 2.12 1.63 2dxbP1 VAL 43 HG13 -0.81 -0.03 -0.41 -0.04 0.97 -0.31 2dxbP1 VAL 43 HG23 -0.34 -0.01 -0.18 -0.04 0.95 0.38 2dxbP1 ARG 44 H -0.13 0.72 0.27 -0.55 8.46 8.77 2dxbP1 ARG 44 HA -0.02 0.30 0.95 -0.75 4.34 4.82 2dxbP1 ARG 44 HB2 -0.04 -0.09 -0.11 -0.04 1.90 1.62 2dxbP1 ARG 44 HB3 -0.04 -0.02 -0.06 -0.04 1.80 1.65 2dxbP1 ARG 44 HG2 -0.02 0.03 -0.26 -0.04 1.67 1.39 2dxbP1 ARG 44 HG3 -0.01 0.11 -0.33 -0.04 1.67 1.39 2dxbP1 ARG 44 HD2 -0.02 -0.06 -0.11 -0.04 3.22 3.00 2dxbP1 ARG 44 HD3 -0.02 0.07 -0.05 -0.04 3.22 3.18 2dxbP1 ILE 45 H 0.02 0.57 0.18 -0.55 8.25 8.46 2dxbP1 ILE 45 HA 0.02 0.25 0.73 -0.75 4.18 4.42 2dxbP1 ILE 45 HB -0.04 -0.05 0.17 -0.04 1.89 1.93 2dxbP1 ILE 45 HG12 0.17 0.22 0.01 -0.04 1.49 1.86 2dxbP1 ILE 45 HG13 0.08 -0.04 -0.11 -0.04 1.21 1.10 2dxbP1 ILE 45 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.70 2dxbP1 ILE 45 HD13 0.08 -0.04 -0.30 -0.04 0.88 0.58 2dxbP1 LYS 46 H 0.07 0.80 0.36 -0.55 8.42 9.09 2dxbP1 LYS 46 HA 0.01 0.03 0.50 -0.75 4.32 4.11 2dxbP1 LYS 46 HB2 0.02 0.00 0.13 -0.04 1.87 1.98 2dxbP1 LYS 46 HB3 -0.01 -0.05 -0.02 -0.04 1.79 1.67 2dxbP1 LYS 46 HG2 -0.00 -0.04 -0.09 -0.04 1.46 1.30 2dxbP1 LYS 46 HG3 0.01 0.12 -0.19 -0.04 1.46 1.36 2dxbP1 LYS 46 HD2 -0.02 -0.06 -0.05 -0.04 1.69 1.52 2dxbP1 LYS 46 HD3 0.00 -0.03 -0.12 -0.04 1.68 1.50 2dxbP1 LYS 46 HE2 0.01 0.03 -0.36 -0.04 2.99 2.63 2dxbP1 LYS 46 HE3 -0.06 0.04 0.05 -0.04 2.99 2.97 2dxbP1 ASP 47 H 0.01 0.15 0.09 -0.55 8.40 8.10 2dxbP1 ASP 47 HA 0.04 0.17 0.69 -0.75 4.63 4.77 2dxbP1 ASP 47 HB2 -0.01 0.02 0.07 -0.04 2.71 2.75 2dxbP1 ASP 47 HB3 -0.00 -0.03 0.19 -0.04 2.70 2.82 2dxbP1 LEU 48 H 0.10 0.32 -0.31 -0.55 8.37 7.94 2dxbP1 LEU 48 HA -0.03 0.05 0.36 -0.75 4.35 3.98 2dxbP1 LEU 48 HB2 -0.01 -0.03 -0.02 -0.04 1.64 1.54 2dxbP1 LEU 48 HB3 -0.13 0.05 0.04 -0.04 1.64 1.57 2dxbP1 LEU 48 HG -0.15 0.02 -0.07 -0.04 1.64 1.40 2dxbP1 LEU 48 HD13 -0.84 0.04 -0.09 -0.04 0.93 -0.01 2dxbP1 LEU 48 HD23 -0.11 0.00 -0.05 -0.04 0.89 0.70 2dxbP1 PRO 49 HA -0.02 0.02 0.47 -0.51 4.44 4.40 2dxbP1 PRO 49 HB2 -0.05 0.03 0.11 -0.04 2.28 2.34 2dxbP1 PRO 49 HB3 -0.06 -0.01 0.12 -0.04 2.02 2.03 2dxbP1 PRO 49 HG2 -0.04 0.03 0.10 -0.04 2.03 2.08 2dxbP1 PRO 49 HG3 -0.03 0.07 0.11 -0.04 2.03 2.14 2dxbP1 PRO 49 HD2 -0.05 0.08 0.20 -0.04 3.68 3.87 2dxbP1 PRO 49 HD3 -0.04 0.13 0.22 -0.04 3.65 3.93 2dxbP1 ASP 50 H -0.01 0.11 0.15 -0.55 8.40 8.10 2dxbP1 ASP 50 HA 0.04 0.29 0.77 -0.75 4.63 4.98 2dxbP1 ASP 50 HB2 0.01 -0.05 0.01 -0.04 2.71 2.63 2dxbP1 ASP 50 HB3 0.02 0.08 -0.03 -0.04 2.70 2.72 2dxbP1 LEU 51 H -0.08 0.00 -0.25 -0.55 8.37 7.49 2dxbP1 LEU 51 HA -0.17 -0.04 0.32 -0.75 4.35 3.71 2dxbP1 LEU 51 HB2 -0.25 -0.03 0.09 -0.04 1.64 1.41 2dxbP1 LEU 51 HB3 -0.34 0.05 0.05 -0.04 1.64 1.35 2dxbP1 LEU 51 HG -2.12 0.04 -0.17 -0.04 1.64 -0.65 2dxbP1 LEU 51 HD13 -0.40 -0.02 0.03 -0.04 0.93 0.50 2dxbP1 LEU 51 HD23 -0.41 0.00 -0.01 -0.04 0.89 0.43 2dxbP1 PHE 52 H 0.05 0.07 0.13 -0.55 8.34 8.04 2dxbP1 PHE 52 HA 0.15 -0.03 0.42 -0.75 4.62 4.40 2dxbP1 PHE 52 HB2 0.10 0.25 0.18 -0.04 3.15 3.65 2dxbP1 PHE 52 HB3 0.25 -0.02 0.04 -0.04 3.06 3.29 2dxbP1 PHE 52 HD2 -0.01 0.03 -0.01 -0.04 7.28 7.25 2dxbP1 PHE 52 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.31 2dxbP1 PHE 52 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 2dxbP1 TYR 53 H 0.31 0.62 -0.36 -0.55 8.29 8.31 2dxbP1 TYR 53 HA 0.16 0.03 0.46 -0.75 4.56 4.46 2dxbP1 TYR 53 HB2 0.37 0.11 -0.35 -0.04 3.06 3.15 2dxbP1 TYR 53 HB3 0.38 -0.01 -0.11 -0.04 2.98 3.20 2dxbP1 TYR 53 HD2 0.14 0.04 -0.07 -0.04 7.15 7.21 2dxbP1 TYR 53 HE2 0.04 -0.04 -0.12 -0.04 6.85 6.70 2dxbP1 THR 54 H -0.63 0.32 0.13 -0.55 8.28 7.55 2dxbP1 THR 54 HA -0.11 -0.00 0.39 -0.75 4.39 3.91 2dxbP1 THR 54 HB 0.04 0.27 0.02 -0.04 4.32 4.61 2dxbP1 THR 54 HG23 -0.06 0.00 -0.18 -0.04 1.22 0.94 2dxbP1 ARG 55 H -0.14 0.12 0.09 -0.55 8.46 7.98 2dxbP1 ARG 55 HA -0.18 0.25 0.84 -0.75 4.34 4.51 2dxbP1 ARG 55 HB2 -0.01 -0.07 0.08 -0.04 1.90 1.86 2dxbP1 ARG 55 HB3 -0.02 0.05 0.21 -0.04 1.80 1.99 2dxbP1 ARG 55 HG2 -0.19 0.13 -0.08 -0.04 1.67 1.49 2dxbP1 ARG 55 HG3 -0.23 -0.09 -0.24 -0.04 1.67 1.07 2dxbP1 ARG 55 HD2 0.19 0.03 -0.04 -0.04 3.22 3.36 2dxbP1 ARG 55 HD3 0.12 -0.06 0.00 -0.04 3.22 3.24 2dxbP1 THR 56 H -0.24 0.13 -0.13 -0.55 8.28 7.49 2dxbP1 THR 56 HA -0.30 0.19 0.86 -0.75 4.39 4.40 2dxbP1 THR 56 HB -0.75 0.01 0.15 -0.04 4.32 3.69 2dxbP1 THR 56 HG23 -0.50 0.05 -0.10 -0.04 1.22 0.62 2dxbP1 MET 57 H -0.26 0.20 -0.06 -0.55 8.47 7.80 2dxbP1 MET 57 HA -0.17 0.03 0.25 -0.75 4.52 3.87 2dxbP1 MET 57 HB2 -0.93 0.02 -0.00 -0.04 2.15 1.20 2dxbP1 MET 57 HB3 -0.45 -0.08 -0.00 -0.04 2.03 1.45 2dxbP1 MET 57 HG2 -0.01 0.03 0.00 -0.04 2.63 2.62 2dxbP1 MET 57 HG3 -0.07 0.02 0.00 -0.04 2.56 2.48 2dxbP1 MET 57 HE3 -0.18 0.00 -0.00 -0.04 2.10 1.89 2dxbP1 THR 58 H -0.08 0.13 0.14 -0.55 8.28 7.92 2dxbP1 THR 58 HA -0.09 0.15 0.43 -0.75 4.39 4.12 2dxbP1 THR 58 HB 0.03 -0.04 0.10 -0.04 4.32 4.37 2dxbP1 THR 58 HG23 0.01 0.02 -0.05 -0.04 1.22 1.15 2dxbP1 TYR 59 H -0.00 0.00 -0.23 -0.55 8.29 7.51 2dxbP1 TYR 59 HA -0.10 0.15 0.30 -0.75 4.56 4.15 2dxbP1 TYR 59 HB2 -0.11 0.08 0.07 -0.04 3.06 3.06 2dxbP1 TYR 59 HB3 0.18 -0.05 0.05 -0.04 2.98 3.12 2dxbP1 TYR 59 HD2 -0.17 0.03 -0.24 -0.04 7.15 6.73 2dxbP1 TYR 59 HE2 -0.04 0.00 -0.11 -0.04 6.85 6.66 2dxbP1 THR 60 H -0.45 0.36 -0.70 -0.55 8.28 6.94 2dxbP1 THR 60 HA -0.52 0.20 0.79 -0.75 4.39 4.11 2dxbP1 THR 60 HB -0.52 -0.04 -0.04 -0.04 4.32 3.68 2dxbP1 THR 60 HG23 -0.74 -0.04 -0.18 -0.04 1.22 0.22 2dxbP1 ARG 61 H -0.18 0.35 -0.06 -0.55 8.46 8.01 2dxbP1 ARG 61 HA -0.09 0.01 0.27 -0.75 4.34 3.78 2dxbP1 ARG 61 HB2 -0.07 0.03 0.11 -0.04 1.90 1.94 2dxbP1 ARG 61 HB3 -0.04 -0.05 -0.02 -0.04 1.80 1.65 2dxbP1 ARG 61 HG2 -0.10 0.05 0.21 -0.04 1.67 1.78 2dxbP1 ARG 61 HG3 -0.04 -0.05 0.04 -0.04 1.67 1.57 2dxbP1 ARG 61 HD2 -0.02 0.11 -0.06 -0.04 3.22 3.22 2dxbP1 ARG 61 HD3 -0.14 -0.10 -0.16 -0.04 3.22 2.78 2dxbP1 GLY 62 H -0.04 0.61 0.26 -0.55 8.43 8.72 2dxbP1 GLY 62 HA2 -0.03 -0.01 0.38 -0.51 4.01 3.84 2dxbP1 GLY 62 HA3 -0.04 0.03 0.47 -0.51 4.01 3.96 2dxbP1 ALA 63 H -0.10 0.43 -0.31 -0.55 8.40 7.87 2dxbP1 ALA 63 HA -0.05 0.13 0.70 -0.75 4.34 4.37 2dxbP1 ALA 63 HB3 -0.24 0.03 -0.01 -0.04 1.41 1.15 2dxbP1 THR 64 H 0.05 0.18 0.21 -0.55 8.28 8.17 2dxbP1 THR 64 HA 0.04 0.32 1.14 -0.75 4.39 5.14 2dxbP1 THR 64 HB 0.00 -0.04 0.13 -0.04 4.32 4.37 2dxbP1 THR 64 HG23 -0.05 -0.00 -0.13 -0.04 1.22 1.00 2dxbP1 GLY 65 H -0.13 0.62 0.35 -0.55 8.43 8.72 2dxbP1 GLY 65 HA2 -0.22 0.15 0.86 -0.51 4.01 4.28 2dxbP1 GLY 65 HA3 -0.83 -0.01 0.20 -0.51 4.01 2.86 2dxbP1 THR 66 H -0.30 0.56 0.32 -0.55 8.28 8.30 2dxbP1 THR 66 HA -0.17 0.29 1.09 -0.75 4.39 4.85 2dxbP1 THR 66 HB -0.11 -0.05 0.10 -0.04 4.32 4.21 2dxbP1 THR 66 HG23 -0.07 0.06 -0.19 -0.04 1.22 0.97 2dxbP1 ILE 67 H -0.15 0.66 0.22 -0.55 8.25 8.42 2dxbP1 ILE 67 HA -0.10 0.16 0.61 -0.75 4.18 4.11 2dxbP1 ILE 67 HB -0.08 0.02 0.14 -0.04 1.89 1.92 2dxbP1 ILE 67 HG12 -0.23 -0.01 -0.15 -0.04 1.49 1.06 2dxbP1 ILE 67 HG13 -0.28 0.10 -0.06 -0.04 1.21 0.93 2dxbP1 ILE 67 HG23 0.11 -0.03 -0.29 -0.04 0.93 0.69 2dxbP1 ILE 67 HD13 -0.51 -0.01 -0.17 -0.04 0.88 0.14 2dxbP1 VAL 68 H -0.02 0.63 0.42 -0.55 8.24 8.72 2dxbP1 VAL 68 HA -0.02 0.16 0.99 -0.75 4.13 4.51 2dxbP1 VAL 68 HB -0.01 -0.01 0.12 -0.04 2.12 2.19 2dxbP1 VAL 68 HG13 -0.04 0.04 -0.12 -0.04 0.97 0.81 2dxbP1 VAL 68 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.82 2dxbP1 ARG 69 H 0.04 0.18 0.17 -0.55 8.46 8.30 2dxbP1 ARG 69 HA 0.02 0.07 0.43 -0.75 4.34 4.11 2dxbP1 ARG 69 HB2 0.03 0.27 -0.04 -0.04 1.90 2.12 2dxbP1 ARG 69 HB3 0.03 -0.10 -0.11 -0.04 1.80 1.58 2dxbP1 ARG 69 HG2 0.04 -0.08 -0.62 -0.04 1.67 0.97 2dxbP1 ARG 69 HG3 0.04 0.04 -0.04 -0.04 1.67 1.67 2dxbP1 ARG 69 HD2 0.05 -0.07 -0.11 -0.04 3.22 3.06 2dxbP1 ARG 69 HD3 0.06 0.06 -0.08 -0.04 3.22 3.22 2dxbP1 LEU 70 H 0.00 0.26 0.09 -0.55 8.37 8.17 2dxbP1 LEU 70 HA -0.10 0.17 0.87 -0.75 4.35 4.54 2dxbP1 LEU 70 HB2 -0.14 0.00 0.21 -0.04 1.64 1.68 2dxbP1 LEU 70 HB3 -0.19 0.03 0.09 -0.04 1.64 1.52 2dxbP1 LEU 70 HG -0.48 0.02 -0.02 -0.04 1.64 1.12 2dxbP1 LEU 70 HD13 0.05 -0.02 -0.23 -0.04 0.93 0.69 2dxbP1 LEU 70 HD23 -0.84 0.05 0.05 -0.04 0.89 0.12 2dxbP1 VAL 71 H -0.05 0.26 0.07 -0.55 8.24 7.96 2dxbP1 VAL 71 HA 0.07 0.10 0.41 -0.75 4.13 3.96 2dxbP1 VAL 71 HB 0.02 0.02 -0.09 -0.04 2.12 2.04 2dxbP1 VAL 71 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.83 2dxbP1 VAL 71 HG23 -0.62 0.03 -0.21 -0.04 0.95 0.11 2dxbP1 TYR 72 H -0.13 0.29 0.11 -0.55 8.29 8.00 2dxbP1 TYR 72 HA 0.05 0.09 0.30 -0.75 4.56 4.24 2dxbP1 TYR 72 HB2 -0.06 -0.01 0.09 -0.04 3.06 3.04 2dxbP1 TYR 72 HB3 0.01 0.26 0.16 -0.04 2.98 3.37 2dxbP1 TYR 72 HD2 -0.12 0.12 -0.51 -0.04 7.15 6.61 2dxbP1 TYR 72 HE2 -0.68 0.01 -0.18 -0.04 6.85 5.96 2dxbP1 GLU 73 H 0.01 0.26 0.11 -0.55 8.60 8.43 2dxbP1 GLU 73 HA -0.24 0.22 0.93 -0.75 4.29 4.45 2dxbP1 GLU 73 HB2 -0.28 0.01 -0.11 -0.04 2.09 1.67 2dxbP1 GLU 73 HB3 -0.38 0.05 -0.15 -0.04 1.99 1.47 2dxbP1 GLU 73 HG2 -2.14 0.04 -0.18 -0.04 2.34 0.02 2dxbP1 GLU 73 HG3 -1.78 -0.05 -0.31 -0.04 2.34 0.16 2dxbP1 SER 74 H 0.06 0.63 0.26 -0.55 8.46 8.88 2dxbP1 SER 74 HA -0.38 0.10 0.43 -0.75 4.49 3.89 2dxbP1 SER 74 HB2 -0.11 0.10 0.02 -0.04 3.95 3.91 2dxbP1 SER 74 HB3 -0.35 -0.11 -0.26 -0.04 3.93 3.18 2dxbP1 PRO 75 HA -0.05 0.23 0.70 -0.51 4.44 4.81 2dxbP1 PRO 75 HB2 -0.11 -0.07 0.02 -0.04 2.28 2.09 2dxbP1 PRO 75 HB3 -0.08 0.11 0.19 -0.04 2.02 2.20 2dxbP1 PRO 75 HG2 -0.51 -0.01 0.07 -0.04 2.03 1.54 2dxbP1 PRO 75 HG3 -0.48 0.22 -0.00 -0.04 2.03 1.73 2dxbP1 PRO 75 HD2 -0.86 0.06 0.18 -0.04 3.68 3.02 2dxbP1 PRO 75 HD3 -2.00 0.12 0.15 -0.04 3.65 1.89 2dxbP1 ALA 76 H 0.10 0.16 0.18 -0.55 8.40 8.29 2dxbP1 ALA 76 HA 0.39 0.11 0.47 -0.75 4.34 4.56 2dxbP1 ALA 76 HB3 0.12 0.00 0.11 -0.04 1.41 1.60 2dxbP1 ALA 77 H 0.34 0.19 0.15 -0.55 8.40 8.53 2dxbP1 ALA 77 HA 0.20 0.11 0.36 -0.75 4.34 4.25 2dxbP1 ALA 77 HB3 0.25 0.03 0.04 -0.04 1.41 1.69 2dxbP1 GLU 78 H 0.23 0.02 -0.29 -0.55 8.60 8.02 2dxbP1 GLU 78 HA 0.49 0.12 0.21 -0.75 4.29 4.35 2dxbP1 GLU 78 HB2 0.17 -0.09 -0.03 -0.04 2.09 2.10 2dxbP1 GLU 78 HB3 0.20 0.13 -0.04 -0.04 1.99 2.24 2dxbP1 GLU 78 HG2 0.17 0.11 0.02 -0.04 2.34 2.61 2dxbP1 GLU 78 HG3 0.19 0.17 -0.08 -0.04 2.34 2.59 2dxbP1 ASP 79 H 0.18 0.26 -0.51 -0.55 8.40 7.78 2dxbP1 ASP 79 HA 0.19 0.18 0.80 -0.75 4.63 5.05 2dxbP1 ASP 79 HB2 0.10 -0.01 0.16 -0.04 2.71 2.91 2dxbP1 ASP 79 HB3 0.09 0.30 0.09 -0.04 2.70 3.14 2dxbP1 GLU 80 H 0.13 0.51 0.05 -0.55 8.60 8.74 2dxbP1 GLU 80 HA 0.07 0.01 0.26 -0.75 4.29 3.87 2dxbP1 GLU 80 HB2 0.04 0.07 -0.04 -0.04 2.09 2.11 2dxbP1 GLU 80 HB3 0.08 -0.01 0.01 -0.04 1.99 2.02 2dxbP1 GLU 80 HG2 0.01 -0.00 -0.12 -0.04 2.34 2.19 2dxbP1 GLU 80 HG3 0.05 -0.03 -0.03 -0.04 2.34 2.29 2dxbP1 ALA 81 H 0.11 0.65 -0.27 -0.55 8.40 8.34 2dxbP1 ALA 81 HA -0.21 0.02 0.36 -0.75 4.34 3.75 2dxbP1 ALA 81 HB3 -0.43 0.00 -0.00 -0.04 1.41 0.94 2dxbP1 PHE 82 H 0.15 0.37 -0.69 -0.55 8.34 7.62 2dxbP1 PHE 82 HA -0.01 0.19 0.85 -0.75 4.62 4.89 2dxbP1 PHE 82 HB2 0.04 0.08 0.05 -0.04 3.15 3.28 2dxbP1 PHE 82 HB3 0.04 -0.05 0.16 -0.04 3.06 3.17 2dxbP1 PHE 82 HD2 0.03 0.09 -0.04 -0.04 7.28 7.31 2dxbP1 PHE 82 HE2 0.02 -0.03 -0.08 -0.04 7.38 7.25 2dxbP1 PHE 82 HZ 0.01 -0.01 -0.09 -0.04 7.32 7.19 2dxbP1 GLY 83 H 0.06 0.43 -0.18 -0.55 8.43 8.19 2dxbP1 GLY 83 HA2 0.10 0.00 0.27 -0.51 4.01 3.88 2dxbP1 GLY 83 HA3 0.16 0.07 0.43 -0.51 4.01 4.15 2dxbP1 ASN 84 H 0.13 0.52 -0.19 -0.55 8.53 8.44 2dxbP1 ASN 84 HA 0.07 0.12 0.88 -0.75 4.76 5.08 2dxbP1 ASN 84 HB2 0.10 -0.02 0.12 -0.04 2.88 3.05 2dxbP1 ASN 84 HB3 0.06 -0.08 0.02 -0.04 2.79 2.75 2dxbP1 ASN 84 HD21 0.07 0.04 -0.08 -0.04 7.03 7.02 2dxbP1 ASN 84 HD22 0.06 -0.03 -0.06 -0.04 7.74 7.67 2dxbP1 GLU 85 H 0.07 0.22 0.03 -0.55 8.60 8.38 2dxbP1 GLU 85 HA 0.02 0.22 0.89 -0.75 4.29 4.67 2dxbP1 GLU 85 HB2 0.19 0.03 -0.04 -0.04 2.09 2.23 2dxbP1 GLU 85 HB3 0.10 0.03 0.08 -0.04 1.99 2.15 2dxbP1 GLU 85 HG2 0.09 0.02 -0.33 -0.04 2.34 2.07 2dxbP1 GLU 85 HG3 0.13 0.01 -0.34 -0.04 2.34 2.09 2dxbP1 GLU 86 H 0.04 0.05 -0.06 -0.55 8.60 8.09 2dxbP1 GLU 86 HA 0.06 0.12 0.37 -0.75 4.29 4.08 2dxbP1 GLU 86 HB2 0.03 0.05 0.04 -0.04 2.09 2.16 2dxbP1 GLU 86 HB3 0.03 -0.01 0.09 -0.04 1.99 2.06 2dxbP1 GLU 86 HG2 0.03 -0.00 -0.08 -0.04 2.34 2.24 2dxbP1 GLU 86 HG3 0.02 0.04 -0.03 -0.04 2.34 2.33 2dxbP1 ASN 87 H 0.02 0.03 -0.30 -0.55 8.53 7.74 2dxbP1 ASN 87 HA 0.02 0.25 0.93 -0.75 4.76 5.21 2dxbP1 ASN 87 HB2 0.02 -0.08 0.02 -0.04 2.88 2.81 2dxbP1 ASN 87 HB3 0.02 0.04 -0.06 -0.04 2.79 2.75 2dxbP1 ASN 87 HD21 0.02 0.03 -0.06 -0.04 7.03 6.97 2dxbP1 ASN 87 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.64 2dxbP1 VAL 88 H 0.00 0.32 0.11 -0.55 8.24 8.12 2dxbP1 VAL 88 HA -0.07 0.09 0.67 -0.75 4.13 4.07 2dxbP1 VAL 88 HB -0.02 0.12 -0.25 -0.04 2.12 1.94 2dxbP1 VAL 88 HG13 -0.10 -0.02 -0.34 -0.04 0.97 0.47 2dxbP1 VAL 88 HG23 -0.06 0.02 -0.29 -0.04 0.95 0.59 2dxbP1 GLU 89 H 0.05 0.57 0.16 -0.55 8.60 8.84 2dxbP1 GLU 89 HA 0.02 0.27 0.88 -0.75 4.29 4.70 2dxbP1 GLU 89 HB2 0.11 -0.08 0.19 -0.04 2.09 2.27 2dxbP1 GLU 89 HB3 0.06 0.09 -0.08 -0.04 1.99 2.03 2dxbP1 GLU 89 HG2 0.08 0.01 0.01 -0.04 2.34 2.40 2dxbP1 GLU 89 HG3 0.01 0.03 -0.12 -0.04 2.34 2.22 2dxbP1 TRP 90 H 0.29 0.15 0.19 -0.55 7.97 8.05 2dxbP1 TRP 90 HA 0.02 0.18 0.73 -0.75 4.62 4.80 2dxbP1 TRP 90 HB2 -0.03 -0.08 0.17 -0.04 3.23 3.26 2dxbP1 TRP 90 HB3 -0.58 0.06 -0.03 -0.04 3.23 2.63 2dxbP1 TRP 90 HD1 0.03 0.07 -0.17 -0.04 7.22 7.11 2dxbP1 TRP 90 HE1 0.02 0.65 -0.17 -0.04 10.20 10.66 2dxbP1 TRP 90 HE3 -0.22 0.06 0.00 -0.04 7.59 7.39 2dxbP1 TRP 90 HZ2 0.02 0.05 -0.01 -0.04 7.44 7.46 2dxbP1 TRP 90 HZ3 -0.04 0.07 -0.18 -0.04 7.13 6.95 2dxbP1 TRP 90 HH2 0.01 0.03 -0.04 -0.04 7.19 7.15 2dxbP1 PHE 91 H 0.19 0.63 0.40 -0.55 8.34 9.00 2dxbP1 PHE 91 HA 0.01 0.11 0.86 -0.75 4.62 4.85 2dxbP1 PHE 91 HB2 -0.69 0.09 0.04 -0.04 3.15 2.55 2dxbP1 PHE 91 HB3 -0.41 -0.02 -0.13 -0.04 3.06 2.46 2dxbP1 PHE 91 HD2 0.03 0.04 -0.25 -0.04 7.28 7.06 2dxbP1 PHE 91 HE2 0.09 0.13 -0.21 -0.04 7.38 7.35 2dxbP1 PHE 91 HZ 0.10 -0.15 -0.02 -0.04 7.32 7.21 2dxbP1 TYR 92 H 0.17 0.60 0.24 -0.55 8.29 8.75 2dxbP1 TYR 92 HA 0.03 0.18 1.20 -0.75 4.56 5.22 2dxbP1 TYR 92 HB2 -0.04 0.07 0.02 -0.04 3.06 3.07 2dxbP1 TYR 92 HB3 -0.04 0.02 -0.06 -0.04 2.98 2.86 2dxbP1 TYR 92 HD2 0.01 0.08 -0.16 -0.04 7.15 7.03 2dxbP1 TYR 92 HE2 0.08 0.06 -0.14 -0.04 6.85 6.82 2dxbP1 SER 93 H 0.09 0.68 0.37 -0.55 8.46 9.05 2dxbP1 SER 93 HA 0.06 0.20 0.78 -0.75 4.49 4.77 2dxbP1 SER 93 HB2 0.04 -0.03 0.02 -0.04 3.95 3.95 2dxbP1 SER 93 HB3 0.03 -0.10 0.13 -0.04 3.93 3.95 2dxbP1 ILE 94 H 0.00 0.89 0.41 -0.55 8.25 9.01 2dxbP1 ILE 94 HA -0.16 0.23 1.07 -0.75 4.18 4.56 2dxbP1 ILE 94 HB -0.17 0.02 -0.03 -0.04 1.89 1.66 2dxbP1 ILE 94 HG12 -0.18 -0.01 -0.36 -0.04 1.49 0.90 2dxbP1 ILE 94 HG13 -0.04 -0.07 -0.56 -0.04 1.21 0.50 2dxbP1 ILE 94 HG23 -0.81 0.01 -0.38 -0.04 0.93 -0.29 2dxbP1 ILE 94 HD13 -0.13 0.01 -0.23 -0.04 0.88 0.48 2dxbP1 VAL 95 H -0.25 0.63 0.32 -0.55 8.24 8.40 2dxbP1 VAL 95 HA -0.07 0.26 1.04 -0.75 4.13 4.60 2dxbP1 VAL 95 HB -0.10 0.01 0.18 -0.04 2.12 2.16 2dxbP1 VAL 95 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.70 2dxbP1 VAL 95 HG23 -0.03 -0.02 -0.10 -0.04 0.95 0.77 2dxbP1 PHE 96 H 0.12 0.81 0.40 -0.55 8.34 9.11 2dxbP1 PHE 96 HA -0.06 0.17 0.99 -0.75 4.62 4.97 2dxbP1 PHE 96 HB2 -0.05 -0.05 0.04 -0.04 3.15 3.05 2dxbP1 PHE 96 HB3 -0.11 0.11 -0.06 -0.04 3.06 2.96 2dxbP1 PHE 96 HD2 -0.05 0.14 -0.21 -0.04 7.28 7.11 2dxbP1 PHE 96 HE2 -0.08 0.02 -0.36 -0.04 7.38 6.91 2dxbP1 PHE 96 HZ -0.11 -0.01 -0.21 -0.04 7.32 6.95 2dxbP1 ALA 97 H 0.06 0.22 0.21 -0.55 8.40 8.34 2dxbP1 ALA 97 HA 0.01 0.21 0.68 -0.75 4.34 4.49 2dxbP1 ALA 97 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 2dxbP1 GLN 98 H -0.08 0.72 0.25 -0.55 8.47 8.81 2dxbP1 GLN 98 HA -0.18 0.04 0.31 -0.75 4.36 3.77 2dxbP1 GLN 98 HB2 -0.58 0.12 0.03 -0.04 2.15 1.68 2dxbP1 GLN 98 HB3 -1.31 -0.03 -0.06 -0.04 2.02 0.58 2dxbP1 GLN 98 HG2 -0.10 -0.02 -0.45 -0.04 2.40 1.79 2dxbP1 GLN 98 HG3 -0.25 -0.03 -0.16 -0.04 2.39 1.90 2dxbP1 GLN 98 HE21 0.16 -0.02 -0.06 -0.04 6.97 7.01 2dxbP1 GLN 98 HE22 0.04 0.00 -0.06 -0.04 7.69 7.63 2dxbP1 LYS 99 H -0.05 0.17 -0.19 -0.55 8.42 7.79 2dxbP1 LYS 99 HA 0.13 0.16 0.36 -0.75 4.32 4.23 2dxbP1 LYS 99 HB2 0.10 0.07 0.01 -0.04 1.87 2.01 2dxbP1 LYS 99 HB3 0.14 0.01 0.00 -0.04 1.79 1.91 2dxbP1 LYS 99 HG2 0.03 -0.07 -0.03 -0.04 1.46 1.35 2dxbP1 LYS 99 HG3 0.02 0.06 -0.31 -0.04 1.46 1.18 2dxbP1 LYS 99 HD2 0.05 0.01 -0.06 -0.04 1.69 1.65 2dxbP1 LYS 99 HD3 0.06 0.01 -0.01 -0.04 1.68 1.70 2dxbP1 LYS 99 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2dxbP1 LYS 99 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 2dxbP1 ASP 100 H -0.07 0.27 -0.49 -0.55 8.40 7.56 2dxbP1 ASP 100 HA -0.05 0.12 0.52 -0.75 4.63 4.46 2dxbP1 ASP 100 HB2 -0.03 0.11 0.14 -0.04 2.71 2.89 2dxbP1 ASP 100 HB3 -0.04 -0.03 0.13 -0.04 2.70 2.73 2dxbP1 LEU 101 H -0.35 0.27 -0.31 -0.55 8.37 7.43 2dxbP1 LEU 101 HA -0.56 0.21 0.79 -0.75 4.35 4.03 2dxbP1 LEU 101 HB2 -1.56 0.01 0.10 -0.04 1.64 0.15 2dxbP1 LEU 101 HB3 -1.87 -0.01 0.00 -0.04 1.64 -0.28 2dxbP1 LEU 101 HG -0.38 0.04 -0.14 -0.04 1.64 1.12 2dxbP1 LEU 101 HD13 -0.29 -0.04 -0.13 -0.04 0.93 0.43 2dxbP1 LEU 101 HD23 -0.71 0.05 -0.09 -0.04 0.89 0.11 2dxbP1 TRP 102 H -0.28 0.49 0.07 -0.55 7.97 7.69 2dxbP1 TRP 102 HA 0.01 0.25 0.96 -0.75 4.62 5.08 2dxbP1 TRP 102 HB2 0.15 -0.10 0.10 -0.04 3.23 3.34 2dxbP1 TRP 102 HB3 0.06 -0.04 0.02 -0.04 3.23 3.22 2dxbP1 TRP 102 HD1 -0.24 -0.02 0.01 -0.04 7.22 6.94 2dxbP1 TRP 102 HE1 -0.20 -0.03 -0.05 -0.04 10.20 9.88 2dxbP1 TRP 102 HE3 -0.02 0.04 -0.06 -0.04 7.59 7.51 2dxbP1 TRP 102 HZ2 -0.66 -0.04 -0.07 -0.04 7.44 6.63 2dxbP1 TRP 102 HZ3 -0.04 -0.02 -0.02 -0.04 7.13 7.01 2dxbP1 TRP 102 HH2 -0.50 -0.08 -0.04 -0.04 7.19 6.53 2dxbP1 PRO 103 HA 0.09 0.16 0.37 -0.51 4.44 4.55 2dxbP1 PRO 103 HB2 0.09 -0.05 0.04 -0.04 2.28 2.33 2dxbP1 PRO 103 HB3 0.06 0.03 0.07 -0.04 2.02 2.14 2dxbP1 PRO 103 HG2 0.08 0.01 0.06 -0.04 2.03 2.14 2dxbP1 PRO 103 HG3 0.05 0.11 0.02 -0.04 2.03 2.17 2dxbP1 PRO 103 HD2 0.22 0.01 0.20 -0.04 3.68 4.06 2dxbP1 PRO 103 HD3 0.11 0.42 0.19 -0.04 3.65 4.33 2dxbP1 GLU 104 H 0.19 0.05 -0.26 -0.55 8.60 8.03 2dxbP1 GLU 104 HA 0.08 0.16 0.50 -0.75 4.29 4.27 2dxbP1 GLU 104 HB2 0.04 -0.01 0.08 -0.04 2.09 2.16 2dxbP1 GLU 104 HB3 0.07 -0.01 0.03 -0.04 1.99 2.04 2dxbP1 GLU 104 HG2 0.06 0.00 -0.36 -0.04 2.34 2.00 2dxbP1 GLU 104 HG3 0.02 -0.01 -0.06 -0.04 2.34 2.24 2dxbP1 TYR 105 H 0.34 0.47 -0.37 -0.55 8.29 8.18 2dxbP1 TYR 105 HA 0.12 -0.10 0.30 -0.75 4.56 4.13 2dxbP1 TYR 105 HB2 0.25 0.20 0.04 -0.04 3.06 3.50 2dxbP1 TYR 105 HB3 0.15 -0.02 -0.10 -0.04 2.98 2.97 2dxbP1 TYR 105 HD2 0.16 0.04 -0.13 -0.04 7.15 7.18 2dxbP1 TYR 105 HE2 0.09 0.08 0.02 -0.04 6.85 7.01 2dxbP1 SER 106 H -0.27 0.03 0.18 -0.55 8.46 7.85 2dxbP1 SER 106 HA -0.02 0.16 0.47 -0.75 4.49 4.35 2dxbP1 SER 106 HB2 -0.08 0.13 0.16 -0.04 3.95 4.11 2dxbP1 SER 106 HB3 -0.09 -0.03 0.14 -0.04 3.93 3.91 2dxbP1 ASP 107 H -0.03 0.20 0.18 -0.55 8.40 8.21 2dxbP1 ASP 107 HA 0.05 0.15 0.40 -0.75 4.63 4.47 2dxbP1 ASP 107 HB2 -0.03 -0.03 0.10 -0.04 2.71 2.71 2dxbP1 ASP 107 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 2dxbP1 THR 108 H -0.22 0.02 -0.32 -0.55 8.28 7.22 2dxbP1 THR 108 HA -0.20 0.10 0.41 -0.75 4.39 3.95 2dxbP1 THR 108 HB -0.95 -0.02 0.01 -0.04 4.32 3.31 2dxbP1 THR 108 HG23 -0.54 0.01 -0.04 -0.04 1.22 0.61 2dxbP1 PHE 109 H -0.16 0.32 -0.44 -0.55 8.34 7.51 2dxbP1 PHE 109 HA 0.06 0.16 0.79 -0.75 4.62 4.88 2dxbP1 PHE 109 HB2 0.05 0.07 0.14 -0.04 3.15 3.37 2dxbP1 PHE 109 HB3 0.15 -0.04 0.17 -0.04 3.06 3.30 2dxbP1 PHE 109 HD2 -0.13 0.02 -0.02 -0.04 7.28 7.11 2dxbP1 PHE 109 HE2 -0.06 0.02 -0.02 -0.04 7.38 7.27 2dxbP1 PHE 109 HZ -0.04 0.02 -0.02 -0.04 7.32 7.23 2dxbP1 ALA 110 H 0.09 0.37 -0.47 -0.55 8.40 7.84 2dxbP1 ALA 110 HA 0.16 0.07 0.34 -0.75 4.34 4.17 2dxbP1 ALA 110 HB3 0.06 0.05 0.10 -0.04 1.41 1.57 2dxbP1 ASN 111 H 0.14 0.06 -0.30 -0.55 8.53 7.88 2dxbP1 ASN 111 HA 0.07 0.21 0.74 -0.75 4.76 5.02 2dxbP1 ASN 111 HB2 0.09 -0.01 0.00 -0.04 2.88 2.91 2dxbP1 ASN 111 HB3 0.06 0.00 0.10 -0.04 2.79 2.91 2dxbP1 ASN 111 HD21 0.04 0.01 -0.01 -0.04 7.03 7.03 2dxbP1 ASN 111 HD22 0.06 0.00 -0.00 -0.04 7.74 7.77 2dxbP1 ASP 112 H 0.19 0.33 -0.21 -0.55 8.40 8.17 2dxbP1 ASP 112 HA 0.08 0.03 0.47 -0.75 4.63 4.46 2dxbP1 ASP 112 HB2 0.24 0.07 0.14 -0.04 2.71 3.11 2dxbP1 ASP 112 HB3 0.09 0.02 0.06 -0.04 2.70 2.82 2dxbP1 THR 113 H 0.04 0.18 0.27 -0.55 8.28 8.21 2dxbP1 THR 113 HA 0.01 0.11 1.03 -0.75 4.39 4.78 2dxbP1 THR 113 HB 0.03 0.00 0.07 -0.04 4.32 4.39 2dxbP1 THR 113 HG23 0.02 0.04 -0.23 -0.04 1.22 1.01 2dxbP1 LEU 114 H 0.10 0.61 0.31 -0.55 8.37 8.85 2dxbP1 LEU 114 HA 0.10 0.12 0.84 -0.75 4.35 4.65 2dxbP1 LEU 114 HB2 0.12 0.02 -0.13 -0.04 1.64 1.61 2dxbP1 LEU 114 HB3 0.18 -0.01 0.03 -0.04 1.64 1.80 2dxbP1 LEU 114 HG 0.16 0.02 0.02 -0.04 1.64 1.80 2dxbP1 LEU 114 HD13 0.14 -0.00 -0.07 -0.04 0.93 0.95 2dxbP1 LEU 114 HD23 0.30 -0.00 -0.41 -0.04 0.89 0.74 2dxbP1 GLU 115 H 0.10 0.21 0.17 -0.55 8.60 8.54 2dxbP1 GLU 115 HA 0.08 0.44 1.15 -0.75 4.29 5.21 2dxbP1 GLU 115 HB2 0.04 -0.03 -0.06 -0.04 2.09 2.00 2dxbP1 GLU 115 HB3 0.06 -0.02 0.06 -0.04 1.99 2.05 2dxbP1 GLU 115 HG2 0.05 -0.01 -0.18 -0.04 2.34 2.15 2dxbP1 GLU 115 HG3 0.01 0.03 -0.26 -0.04 2.34 2.08 2dxbP1 THR 116 H 0.10 0.62 0.37 -0.55 8.28 8.81 2dxbP1 THR 116 HA 0.11 0.11 0.65 -0.75 4.39 4.50 2dxbP1 THR 116 HB 0.18 0.04 -0.28 -0.04 4.32 4.22 2dxbP1 THR 116 HG23 0.20 0.02 -0.22 -0.04 1.22 1.17 2dxbP1 GLU 117 H 0.10 0.18 0.20 -0.55 8.60 8.53 2dxbP1 GLU 117 HA 0.09 0.38 1.24 -0.75 4.29 5.26 2dxbP1 GLU 117 HB2 0.19 -0.01 0.06 -0.04 2.09 2.30 2dxbP1 GLU 117 HB3 0.21 -0.03 -0.09 -0.04 1.99 2.04 2dxbP1 GLU 117 HG2 0.09 0.01 -0.22 -0.04 2.34 2.17 2dxbP1 GLU 117 HG3 0.11 -0.05 -0.17 -0.04 2.34 2.19 2dxbP1 ILE 118 H 0.09 0.62 0.34 -0.55 8.25 8.75 2dxbP1 ILE 118 HA -0.05 0.17 0.87 -0.75 4.18 4.41 2dxbP1 ILE 118 HB 0.01 -0.02 -0.04 -0.04 1.89 1.79 2dxbP1 ILE 118 HG12 -0.10 0.08 -0.15 -0.04 1.49 1.28 2dxbP1 ILE 118 HG13 0.03 -0.13 -0.75 -0.04 1.21 0.32 2dxbP1 ILE 118 HG23 -0.08 0.05 -0.12 -0.04 0.93 0.75 2dxbP1 ILE 118 HD13 0.04 0.01 -0.18 -0.04 0.88 0.70 2dxbP1 PRO 119 HA -0.62 0.22 0.71 -0.51 4.44 4.24 2dxbP1 PRO 119 HB2 -0.26 -0.04 0.03 -0.04 2.28 1.97 2dxbP1 PRO 119 HB3 -1.41 0.06 0.06 -0.04 2.02 0.69 2dxbP1 PRO 119 HG2 0.29 0.01 0.07 -0.04 2.03 2.36 2dxbP1 PRO 119 HG3 0.02 -0.05 0.08 -0.04 2.03 2.04 2dxbP1 PRO 119 HD2 -0.13 0.15 0.22 -0.04 3.68 3.88 2dxbP1 PRO 119 HD3 -0.19 0.15 0.09 -0.04 3.65 3.67 2dxbP1 GLU 120 H 0.08 0.59 0.30 -0.55 8.60 9.03 2dxbP1 GLU 120 HA 0.30 0.06 0.34 -0.75 4.29 4.23 2dxbP1 GLU 120 HB2 0.49 0.04 0.24 -0.04 2.09 2.82 2dxbP1 GLU 120 HB3 0.20 -0.04 0.17 -0.04 1.99 2.28 2dxbP1 GLU 120 HG2 0.21 0.09 -0.10 -0.04 2.34 2.49 2dxbP1 GLU 120 HG3 0.43 -0.01 0.07 -0.04 2.34 2.79 2dxbP1 ARG 121 H 0.04 0.02 -0.23 -0.55 8.46 7.73 2dxbP1 ARG 121 HA 0.00 0.10 0.34 -0.75 4.34 4.03 2dxbP1 ARG 121 HB2 -0.16 0.06 0.07 -0.04 1.90 1.82 2dxbP1 ARG 121 HB3 -0.05 -0.04 0.08 -0.04 1.80 1.76 2dxbP1 ARG 121 HG2 -0.02 -0.12 -0.07 -0.04 1.67 1.43 2dxbP1 ARG 121 HG3 -0.51 0.10 -0.22 -0.04 1.67 1.00 2dxbP1 ARG 121 HD2 -0.07 -0.06 -0.03 -0.04 3.22 3.02 2dxbP1 ARG 121 HD3 -0.25 0.08 -0.04 -0.04 3.22 2.97 2dxbP1 TYR 122 H 0.16 0.43 -0.37 -0.55 8.29 7.95 2dxbP1 TYR 122 HA -0.02 0.15 0.79 -0.75 4.56 4.72 2dxbP1 TYR 122 HB2 -0.05 0.08 0.01 -0.04 3.06 3.06 2dxbP1 TYR 122 HB3 -0.05 -0.03 0.15 -0.04 2.98 3.01 2dxbP1 TYR 122 HD2 -0.06 0.13 0.05 -0.04 7.15 7.23 2dxbP1 TYR 122 HE2 -0.04 -0.02 -0.01 -0.04 6.85 6.74 2dxbP1 LEU 123 H 0.07 0.57 -0.11 -0.55 8.37 8.36 2dxbP1 LEU 123 HA -0.10 0.35 1.07 -0.75 4.35 4.92 2dxbP1 LEU 123 HB2 -0.26 -0.00 -0.00 -0.04 1.64 1.34 2dxbP1 LEU 123 HB3 -0.68 -0.04 -0.09 -0.04 1.64 0.79 2dxbP1 LEU 123 HG -0.03 0.04 -0.20 -0.04 1.64 1.41 2dxbP1 LEU 123 HD13 -0.51 -0.02 -0.18 -0.04 0.93 0.18 2dxbP1 LEU 123 HD23 -0.13 0.01 -0.36 -0.04 0.89 0.37 2dxbP1 GLU 124 H -0.15 0.44 0.30 -0.55 8.60 8.64 2dxbP1 GLU 124 HA 0.18 0.10 0.70 -0.75 4.29 4.52 2dxbP1 GLU 124 HB2 0.03 0.02 0.06 -0.04 2.09 2.17 2dxbP1 GLU 124 HB3 0.03 0.04 -0.09 -0.04 1.99 1.93 2dxbP1 GLU 124 HG2 -0.02 0.16 -0.04 -0.04 2.34 2.40 2dxbP1 GLU 124 HG3 -0.03 -0.03 -0.13 -0.04 2.34 2.11 2dxbP1 LYS 125 H 0.17 0.11 0.13 -0.55 8.42 8.29 2dxbP1 LYS 125 HA -0.04 0.11 0.54 -0.75 4.32 4.17 2dxbP1 LYS 125 HB2 0.20 -0.03 0.16 -0.04 1.87 2.15 2dxbP1 LYS 125 HB3 0.06 -0.03 0.13 -0.04 1.79 1.91 2dxbP1 LYS 125 HG2 0.04 -0.06 0.03 -0.04 1.46 1.44 2dxbP1 LYS 125 HG3 0.01 0.27 -0.08 -0.04 1.46 1.61 2dxbP1 LYS 125 HD2 -0.01 0.23 0.24 -0.04 1.69 2.11 2dxbP1 LYS 125 HD3 0.11 -0.08 0.08 -0.04 1.68 1.75 2dxbP1 LYS 125 HE2 0.01 -0.03 0.06 -0.04 2.99 3.00 2dxbP1 LYS 125 HE3 -0.01 0.12 0.10 -0.04 2.99 3.15 2dxbP1 ALA 126 H -0.06 0.55 0.19 -0.55 8.40 8.53 2dxbP1 ALA 126 HA -0.03 0.18 0.40 -0.75 4.34 4.13 2dxbP1 ALA 126 HB3 -0.05 -0.01 -0.19 -0.04 1.41 1.12