============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 3 1.000 32.169 19.544 1.394 -99.200 -91.000 HIS 13 0.900 30.796 12.807 22.817 -99.200 -91.000 HIS 29 0.900 23.518 22.577 3.425 -99.200 -91.000 HIS 33 0.900 13.641 14.439 -6.737 -99.200 -91.000 HIS 37 0.900 22.890 16.258 -3.740 -99.200 -91.000 PHE 40 1.000 23.609 18.964 4.776 -99.200 -91.000 TYR 42 0.840 29.608 9.859 1.608 -99.200 -91.000 PHE 49 1.000 34.866 6.928 7.772 -99.200 -91.000 TYR 68 0.840 21.437 8.453 0.663 -99.200 -91.000 PHE 69 1.000 18.090 3.343 6.603 -99.200 -91.000 TYR 94 0.840 35.896 4.427 13.196 -99.200 -91.000 PHE 108 1.000 29.972 7.084 6.152 -99.200 -91.000 PHE 113 1.000 46.562 1.432 4.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dslA1 ASP 3 HA 0.03 0.03 0.22 -0.75 4.63 4.15 2dslA1 ASP 3 HB2 0.01 0.09 0.04 -0.04 2.71 2.81 2dslA1 ASP 3 HB3 0.01 -0.05 0.09 -0.04 2.70 2.71 2dslA1 PRO 4 HA 0.05 0.10 0.42 -0.51 4.44 4.50 2dslA1 PRO 4 HB2 0.08 -0.03 0.10 -0.04 2.28 2.39 2dslA1 PRO 4 HB3 0.06 0.06 0.07 -0.04 2.02 2.16 2dslA1 PRO 4 HG2 0.03 0.05 0.08 -0.04 2.03 2.15 2dslA1 PRO 4 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 2dslA1 PRO 4 HD2 0.05 0.06 0.17 -0.04 3.68 3.91 2dslA1 PRO 4 HD3 0.03 0.22 0.17 -0.04 3.65 4.03 2dslA1 PHE 5 H 0.21 0.15 -0.12 -0.55 8.34 8.02 2dslA1 PHE 5 HA 0.03 0.08 0.38 -0.75 4.62 4.35 2dslA1 PHE 5 HB2 0.02 0.01 0.06 -0.04 3.15 3.20 2dslA1 PHE 5 HB3 0.01 0.01 -0.01 -0.04 3.06 3.02 2dslA1 PHE 5 HD2 0.02 0.01 -0.05 -0.04 7.28 7.22 2dslA1 PHE 5 HE2 0.04 0.00 -0.04 -0.04 7.38 7.34 2dslA1 PHE 5 HZ 0.03 -0.01 -0.06 -0.04 7.32 7.24 2dslA1 MET 6 H 0.09 0.10 -0.32 -0.55 8.47 7.79 2dslA1 MET 6 HA -0.12 0.01 0.36 -0.75 4.52 4.02 2dslA1 MET 6 HB2 0.01 0.20 0.11 -0.04 2.15 2.43 2dslA1 MET 6 HB3 -0.02 0.09 -0.09 -0.04 2.03 1.96 2dslA1 MET 6 HG2 -0.05 -0.02 -0.04 -0.04 2.63 2.48 2dslA1 MET 6 HG3 0.02 -0.07 -0.02 -0.04 2.56 2.44 2dslA1 MET 6 HE3 -0.04 0.01 -0.20 -0.04 2.10 1.83 2dslA1 GLU 7 H 0.01 0.59 -0.08 -0.55 8.60 8.58 2dslA1 GLU 7 HA -0.00 0.08 0.43 -0.75 4.29 4.04 2dslA1 GLU 7 HB2 0.02 0.10 0.18 -0.04 2.09 2.35 2dslA1 GLU 7 HB3 0.01 -0.05 -0.04 -0.04 1.99 1.88 2dslA1 GLU 7 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 2dslA1 GLU 7 HG3 0.01 0.13 -0.05 -0.04 2.34 2.39 2dslA1 ALA 8 H 0.00 0.57 -0.13 -0.55 8.40 8.29 2dslA1 ALA 8 HA 0.01 0.01 0.40 -0.75 4.34 4.01 2dslA1 ALA 8 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 2dslA1 LEU 9 H -0.12 0.39 -0.38 -0.55 8.37 7.72 2dslA1 LEU 9 HA 0.17 0.08 0.68 -0.75 4.35 4.52 2dslA1 LEU 9 HB2 -0.17 0.07 0.07 -0.04 1.64 1.57 2dslA1 LEU 9 HB3 0.06 -0.09 0.10 -0.04 1.64 1.67 2dslA1 LEU 9 HG -0.77 0.17 -0.01 -0.04 1.64 0.99 2dslA1 LEU 9 HD13 -0.61 -0.03 -0.08 -0.04 0.93 0.17 2dslA1 LEU 9 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 2dslA1 GLY 10 H 0.02 0.45 -0.35 -0.55 8.43 8.00 2dslA1 GLY 10 HA2 0.03 0.06 0.32 -0.51 4.01 3.92 2dslA1 GLY 10 HA3 0.08 -0.03 0.47 -0.51 4.01 4.02 2dslA1 LEU 11 H 0.00 0.39 -0.07 -0.55 8.37 8.15 2dslA1 LEU 11 HA 0.02 0.24 0.69 -0.75 4.35 4.55 2dslA1 LEU 11 HB2 -0.05 -0.07 -0.03 -0.04 1.64 1.45 2dslA1 LEU 11 HB3 -0.05 -0.03 -0.03 -0.04 1.64 1.48 2dslA1 LEU 11 HG -0.06 0.03 -0.11 -0.04 1.64 1.46 2dslA1 LEU 11 HD13 -0.18 -0.04 -0.14 -0.04 0.93 0.52 2dslA1 LEU 11 HD23 -0.03 -0.00 -0.22 -0.04 0.89 0.59 2dslA1 LYS 12 H -0.00 0.61 0.40 -0.55 8.42 8.88 2dslA1 LYS 12 HA -0.00 0.13 0.82 -0.75 4.32 4.51 2dslA1 LYS 12 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 2dslA1 LYS 12 HB3 0.00 0.03 -0.11 -0.04 1.79 1.67 2dslA1 LYS 12 HG2 0.01 0.13 -0.24 -0.04 1.46 1.32 2dslA1 LYS 12 HG3 0.01 -0.04 -0.07 -0.04 1.46 1.32 2dslA1 LYS 12 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 2dslA1 LYS 12 HD3 0.00 0.11 0.05 -0.04 1.68 1.80 2dslA1 LYS 12 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.89 2dslA1 LYS 12 HE3 0.01 0.06 -0.16 -0.04 2.99 2.86 2dslA1 VAL 13 H -0.01 0.20 0.14 -0.55 8.24 8.01 2dslA1 VAL 13 HA -0.02 0.12 0.88 -0.75 4.13 4.36 2dslA1 VAL 13 HB -0.02 0.00 0.14 -0.04 2.12 2.21 2dslA1 VAL 13 HG13 -0.04 -0.00 -0.13 -0.04 0.97 0.76 2dslA1 VAL 13 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.86 2dslA1 LEU 14 H 0.01 0.60 0.43 -0.55 8.37 8.87 2dslA1 LEU 14 HA 0.03 0.12 0.67 -0.75 4.35 4.41 2dslA1 LEU 14 HB2 0.04 0.01 0.02 -0.04 1.64 1.67 2dslA1 LEU 14 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.58 2dslA1 LEU 14 HG 0.01 0.01 -0.09 -0.04 1.64 1.52 2dslA1 LEU 14 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 2dslA1 LEU 14 HD23 0.01 0.02 -0.15 -0.04 0.89 0.72 2dslA1 HIS 15 H 0.06 0.35 0.31 -0.55 8.41 8.58 2dslA1 HIS 15 HA -0.01 0.18 0.71 -0.75 4.63 4.75 2dslA1 HIS 15 HB2 -0.00 0.09 -0.17 -0.04 3.26 3.14 2dslA1 HIS 15 HB3 -0.01 -0.11 0.03 -0.04 3.20 3.07 2dslA1 HIS 15 HD2 0.00 -0.05 -0.30 -0.04 6.97 6.57 2dslA1 HIS 15 HE1 0.00 0.02 -0.09 -0.04 7.75 7.64 2dslA1 LEU 16 H -0.48 0.28 0.07 -0.55 8.37 7.69 2dslA1 LEU 16 HA -0.25 0.22 0.82 -0.75 4.35 4.39 2dslA1 LEU 16 HB2 -0.11 -0.02 -0.18 -0.04 1.64 1.29 2dslA1 LEU 16 HB3 -0.13 -0.03 0.06 -0.04 1.64 1.51 2dslA1 LEU 16 HG -0.10 0.01 -0.17 -0.04 1.64 1.34 2dslA1 LEU 16 HD13 -0.10 0.08 0.00 -0.04 0.93 0.87 2dslA1 LEU 16 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.71 2dslA1 ALA 17 H -0.20 0.72 0.25 -0.55 8.40 8.62 2dslA1 ALA 17 HA -0.10 0.14 0.68 -0.75 4.34 4.30 2dslA1 ALA 17 HB3 -0.05 0.00 -0.04 -0.04 1.41 1.28 2dslA1 PRO 18 HA 0.00 0.04 0.46 -0.51 4.44 4.43 2dslA1 PRO 18 HB2 0.02 -0.01 0.14 -0.04 2.28 2.39 2dslA1 PRO 18 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 2dslA1 PRO 18 HG2 0.00 0.02 0.10 -0.04 2.03 2.12 2dslA1 PRO 18 HG3 -0.01 0.09 0.11 -0.04 2.03 2.19 2dslA1 PRO 18 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 2dslA1 PRO 18 HD3 -0.02 0.13 0.23 -0.04 3.65 3.94 2dslA1 GLY 19 H 0.04 0.18 0.22 -0.55 8.43 8.33 2dslA1 GLY 19 HA2 0.21 0.08 0.32 -0.51 4.01 4.11 2dslA1 GLY 19 HA3 0.12 0.00 0.41 -0.51 4.01 4.04 2dslA1 GLU 20 H 0.02 0.69 -0.19 -0.55 8.60 8.58 2dslA1 GLU 20 HA 0.09 0.16 0.70 -0.75 4.29 4.49 2dslA1 GLU 20 HB2 0.12 0.04 0.11 -0.04 2.09 2.31 2dslA1 GLU 20 HB3 0.10 -0.01 -0.10 -0.04 1.99 1.93 2dslA1 GLU 20 HG2 0.07 0.13 -0.33 -0.04 2.34 2.16 2dslA1 GLU 20 HG3 0.10 -0.14 -0.25 -0.04 2.34 2.01 2dslA1 ALA 21 H 0.05 0.48 0.31 -0.55 8.40 8.70 2dslA1 ALA 21 HA -0.03 0.17 0.55 -0.75 4.34 4.28 2dslA1 ALA 21 HB3 -0.06 0.04 -0.02 -0.04 1.41 1.33 2dslA1 VAL 22 H 0.04 0.64 0.41 -0.55 8.24 8.79 2dslA1 VAL 22 HA 0.01 0.37 1.23 -0.75 4.13 4.99 2dslA1 VAL 22 HB 0.10 -0.11 0.15 -0.04 2.12 2.22 2dslA1 VAL 22 HG13 0.01 0.00 -0.13 -0.04 0.97 0.82 2dslA1 VAL 22 HG23 0.07 -0.00 -0.12 -0.04 0.95 0.86 2dslA1 VAL 23 H -0.03 0.59 0.43 -0.55 8.24 8.68 2dslA1 VAL 23 HA -0.02 0.26 1.17 -0.75 4.13 4.78 2dslA1 VAL 23 HB -0.09 -0.02 0.14 -0.04 2.12 2.11 2dslA1 VAL 23 HG13 -0.07 0.02 -0.14 -0.04 0.97 0.74 2dslA1 VAL 23 HG23 -0.06 -0.02 -0.23 -0.04 0.95 0.59 2dslA1 ALA 24 H -0.01 0.66 0.43 -0.55 8.40 8.93 2dslA1 ALA 24 HA -0.00 0.26 1.26 -0.75 4.34 5.10 2dslA1 ALA 24 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 2dslA1 GLY 25 H 0.04 0.69 0.45 -0.55 8.43 9.07 2dslA1 GLY 25 HA2 0.08 0.20 0.56 -0.51 4.01 4.34 2dslA1 GLY 25 HA3 0.13 0.03 0.28 -0.51 4.01 3.94 2dslA1 GLU 26 H 0.17 0.33 0.19 -0.55 8.60 8.74 2dslA1 GLU 26 HA 0.10 0.28 1.00 -0.75 4.29 4.93 2dslA1 GLU 26 HB2 0.05 -0.02 -0.06 -0.04 2.09 2.02 2dslA1 GLU 26 HB3 0.04 -0.05 -0.08 -0.04 1.99 1.86 2dslA1 GLU 26 HG2 0.03 -0.04 -0.22 -0.04 2.34 2.07 2dslA1 GLU 26 HG3 0.04 0.02 -0.17 -0.04 2.34 2.19 2dslA1 VAL 27 H 0.08 0.65 0.08 -0.55 8.24 8.49 2dslA1 VAL 27 HA -0.20 0.06 0.54 -0.75 4.13 3.78 2dslA1 VAL 27 HB 0.02 -0.09 0.21 -0.04 2.12 2.22 2dslA1 VAL 27 HG13 -0.04 0.00 -0.27 -0.04 0.97 0.62 2dslA1 VAL 27 HG23 0.17 0.04 -0.09 -0.04 0.95 1.03 2dslA1 ARG 28 H -0.12 0.22 0.18 -0.55 8.46 8.19 2dslA1 ARG 28 HA -0.14 0.17 0.71 -0.75 4.34 4.33 2dslA1 ARG 28 HB2 -0.94 0.01 0.04 -0.04 1.90 0.97 2dslA1 ARG 28 HB3 -0.30 -0.10 0.14 -0.04 1.80 1.50 2dslA1 ARG 28 HG2 -0.11 -0.01 -0.09 -0.04 1.67 1.42 2dslA1 ARG 28 HG3 -0.10 0.24 -0.04 -0.04 1.67 1.73 2dslA1 ARG 28 HD2 -0.12 -0.05 0.00 -0.04 3.22 3.01 2dslA1 ARG 28 HD3 -0.04 0.08 -0.01 -0.04 3.22 3.21 2dslA1 ALA 29 H -0.15 0.21 0.15 -0.55 8.40 8.06 2dslA1 ALA 29 HA -0.08 0.10 0.41 -0.75 4.34 4.01 2dslA1 ALA 29 HB3 -0.07 0.03 0.11 -0.04 1.41 1.43 2dslA1 ASP 30 H -0.30 0.08 -0.27 -0.55 8.40 7.36 2dslA1 ASP 30 HA -0.07 0.20 0.64 -0.75 4.63 4.63 2dslA1 ASP 30 HB2 -0.06 0.04 0.17 -0.04 2.71 2.82 2dslA1 ASP 30 HB3 -0.10 -0.01 0.05 -0.04 2.70 2.60 2dslA1 HIS 31 H -0.15 0.41 -0.63 -0.55 8.41 7.49 2dslA1 HIS 31 HA -0.16 0.14 0.75 -0.75 4.63 4.61 2dslA1 HIS 31 HB2 -0.42 0.24 0.05 -0.04 3.26 3.10 2dslA1 HIS 31 HB3 -0.82 -0.10 0.11 -0.04 3.20 2.34 2dslA1 HIS 31 HD2 -0.15 0.25 -0.30 -0.04 6.97 6.73 2dslA1 HIS 31 HE1 -0.08 0.42 0.13 -0.04 7.75 8.17 2dslA1 LEU 32 H 0.00 0.25 -0.11 -0.55 8.37 7.96 2dslA1 LEU 32 HA 0.06 0.11 0.49 -0.75 4.35 4.25 2dslA1 LEU 32 HB2 0.01 0.07 0.04 -0.04 1.64 1.72 2dslA1 LEU 32 HB3 0.03 0.01 -0.10 -0.04 1.64 1.53 2dslA1 LEU 32 HG -0.03 0.01 -0.02 -0.04 1.64 1.56 2dslA1 LEU 32 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 2dslA1 LEU 32 HD23 0.00 0.00 -0.38 -0.04 0.89 0.48 2dslA1 ASP 33 H 0.05 0.61 0.18 -0.55 8.40 8.69 2dslA1 ASP 33 HA 0.11 0.28 0.91 -0.75 4.63 5.18 2dslA1 ASP 33 HB2 -0.14 -0.11 0.24 -0.04 2.71 2.66 2dslA1 ASP 33 HB3 -0.13 -0.04 0.12 -0.04 2.70 2.61 2dslA1 LEU 34 H -0.01 0.00 0.15 -0.55 8.37 7.96 2dslA1 LEU 34 HA 0.06 0.16 0.42 -0.75 4.35 4.24 2dslA1 LEU 34 HB2 0.11 0.07 0.02 -0.04 1.64 1.80 2dslA1 LEU 34 HB3 0.05 0.05 0.12 -0.04 1.64 1.81 2dslA1 LEU 34 HG 0.12 -0.12 0.09 -0.04 1.64 1.69 2dslA1 LEU 34 HD13 0.07 0.03 0.01 -0.04 0.93 1.00 2dslA1 LEU 34 HD23 -0.10 0.04 0.15 -0.04 0.89 0.94 2dslA1 HIS 35 H 0.11 0.02 -0.13 -0.55 8.41 7.86 2dslA1 HIS 35 HA -0.01 0.13 0.41 -0.75 4.63 4.41 2dslA1 HIS 35 HB2 -0.03 -0.10 -0.01 -0.04 3.26 3.09 2dslA1 HIS 35 HB3 -0.02 0.07 0.05 -0.04 3.20 3.26 2dslA1 HIS 35 HD2 -0.04 0.03 0.00 -0.04 6.97 6.92 2dslA1 HIS 35 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.70 2dslA1 GLY 36 H 0.08 0.32 -0.89 -0.55 8.43 7.40 2dslA1 GLY 36 HA2 0.04 0.08 0.23 -0.51 4.01 3.84 2dslA1 GLY 36 HA3 0.04 0.11 0.48 -0.51 4.01 4.13 2dslA1 THR 37 H 0.07 -0.08 -0.34 -0.55 8.28 7.39 2dslA1 THR 37 HA 0.04 0.26 0.99 -0.75 4.39 4.92 2dslA1 THR 37 HB 0.05 -0.00 0.11 -0.04 4.32 4.44 2dslA1 THR 37 HG23 0.05 0.03 -0.25 -0.04 1.22 1.00 2dslA1 ALA 38 H 0.07 0.72 0.25 -0.55 8.40 8.89 2dslA1 ALA 38 HA 0.09 0.11 0.35 -0.75 4.34 4.13 2dslA1 ALA 38 HB3 0.18 -0.01 0.03 -0.04 1.41 1.57 2dslA1 HIS 39 H 0.20 0.74 0.38 -0.55 8.41 9.19 2dslA1 HIS 39 HA -0.01 0.01 0.46 -0.75 4.63 4.34 2dslA1 HIS 39 HB2 0.05 0.20 -0.17 -0.04 3.26 3.30 2dslA1 HIS 39 HB3 0.12 -0.09 0.09 -0.04 3.20 3.27 2dslA1 HIS 39 HD2 0.01 0.10 -0.01 -0.04 6.97 7.02 2dslA1 HIS 39 HE1 0.01 0.08 0.02 -0.04 7.75 7.81 2dslA1 GLY 40 H -0.33 0.18 0.19 -0.55 8.43 7.93 2dslA1 GLY 40 HA2 0.05 0.12 0.36 -0.51 4.01 4.03 2dslA1 GLY 40 HA3 -0.17 0.10 0.32 -0.51 4.01 3.75 2dslA1 GLY 41 H 1.08 0.08 -0.29 -0.55 8.43 8.76 2dslA1 GLY 41 HA2 0.22 0.10 0.41 -0.51 4.01 4.24 2dslA1 GLY 41 HA3 0.17 0.10 0.22 -0.51 4.01 3.98 2dslA1 PHE 42 H 0.35 0.25 -0.31 -0.55 8.34 8.08 2dslA1 PHE 42 HA -0.05 0.11 0.45 -0.75 4.62 4.36 2dslA1 PHE 42 HB2 -0.09 0.02 0.12 -0.04 3.15 3.16 2dslA1 PHE 42 HB3 0.03 0.13 0.12 -0.04 3.06 3.30 2dslA1 PHE 42 HD2 -0.32 -0.01 -0.08 -0.04 7.28 6.83 2dslA1 PHE 42 HE2 -0.26 0.08 -0.14 -0.04 7.38 7.02 2dslA1 PHE 42 HZ -0.06 0.04 -0.20 -0.04 7.32 7.06 2dslA1 LEU 43 H 0.22 0.41 -0.16 -0.55 8.37 8.30 2dslA1 LEU 43 HA -0.21 0.06 0.30 -0.75 4.35 3.74 2dslA1 LEU 43 HB2 0.30 0.07 0.01 -0.04 1.64 1.98 2dslA1 LEU 43 HB3 0.10 -0.02 -0.09 -0.04 1.64 1.59 2dslA1 LEU 43 HG 0.25 0.07 -0.12 -0.04 1.64 1.79 2dslA1 LEU 43 HD13 0.20 -0.01 -0.09 -0.04 0.93 0.99 2dslA1 LEU 43 HD23 0.11 -0.01 -0.13 -0.04 0.89 0.82 2dslA1 TYR 44 H 0.27 0.44 -0.36 -0.55 8.29 8.09 2dslA1 TYR 44 HA 0.05 0.02 0.38 -0.75 4.56 4.25 2dslA1 TYR 44 HB2 0.16 0.05 0.04 -0.04 3.06 3.27 2dslA1 TYR 44 HB3 0.13 0.06 0.09 -0.04 2.98 3.21 2dslA1 TYR 44 HD2 0.11 0.02 -0.24 -0.04 7.15 7.00 2dslA1 TYR 44 HE2 0.05 0.01 -0.18 -0.04 6.85 6.70 2dslA1 ALA 45 H 0.14 0.56 -0.25 -0.55 8.40 8.30 2dslA1 ALA 45 HA 0.17 -0.02 0.31 -0.75 4.34 4.04 2dslA1 ALA 45 HB3 0.07 0.04 0.06 -0.04 1.41 1.54 2dslA1 LEU 46 H -0.34 0.50 -0.39 -0.55 8.37 7.60 2dslA1 LEU 46 HA -0.26 0.03 0.31 -0.75 4.35 3.67 2dslA1 LEU 46 HB2 -0.62 0.04 -0.05 -0.04 1.64 0.96 2dslA1 LEU 46 HB3 -0.35 0.14 0.05 -0.04 1.64 1.43 2dslA1 LEU 46 HG -0.18 -0.04 -0.40 -0.04 1.64 0.98 2dslA1 LEU 46 HD13 -0.15 0.02 -0.25 -0.04 0.93 0.51 2dslA1 LEU 46 HD23 -0.15 -0.01 -0.30 -0.04 0.89 0.38 2dslA1 ALA 47 H -0.29 0.53 -0.17 -0.55 8.40 7.93 2dslA1 ALA 47 HA -0.34 -0.01 0.33 -0.75 4.34 3.57 2dslA1 ALA 47 HB3 -0.49 0.01 0.00 -0.04 1.41 0.90 2dslA1 ASP 48 H -0.55 0.86 -0.15 -0.55 8.40 8.02 2dslA1 ASP 48 HA -0.56 -0.02 0.28 -0.75 4.63 3.57 2dslA1 ASP 48 HB2 -0.57 0.04 -0.01 -0.04 2.71 2.13 2dslA1 ASP 48 HB3 -0.10 0.09 0.02 -0.04 2.70 2.68 2dslA1 SER 49 H -0.18 0.51 -0.42 -0.55 8.46 7.82 2dslA1 SER 49 HA -0.06 0.00 0.40 -0.75 4.49 4.08 2dslA1 SER 49 HB2 -0.12 0.16 0.08 -0.04 3.95 4.03 2dslA1 SER 49 HB3 -0.07 -0.06 -0.05 -0.04 3.93 3.71 2dslA1 ALA 50 H -0.18 0.43 -0.20 -0.55 8.40 7.90 2dslA1 ALA 50 HA -0.10 0.03 0.35 -0.75 4.34 3.87 2dslA1 ALA 50 HB3 -0.11 0.03 -0.00 -0.04 1.41 1.29 2dslA1 PHE 51 H -0.14 0.57 -0.25 -0.55 8.34 7.96 2dslA1 PHE 51 HA -0.23 -0.01 0.26 -0.75 4.62 3.89 2dslA1 PHE 51 HB2 -0.39 -0.02 -0.08 -0.04 3.15 2.62 2dslA1 PHE 51 HB3 -0.40 0.12 0.10 -0.04 3.06 2.83 2dslA1 PHE 51 HD2 0.04 0.02 -0.09 -0.04 7.28 7.21 2dslA1 PHE 51 HE2 0.23 0.03 -0.23 -0.04 7.38 7.37 2dslA1 PHE 51 HZ 0.14 0.02 -0.46 -0.04 7.32 6.98 2dslA1 ALA 52 H -0.14 0.55 -0.28 -0.55 8.40 7.98 2dslA1 ALA 52 HA -0.53 -0.00 0.30 -0.75 4.34 3.36 2dslA1 ALA 52 HB3 -0.13 0.03 0.05 -0.04 1.41 1.32 2dslA1 LEU 53 H -0.16 0.49 -0.20 -0.55 8.37 7.96 2dslA1 LEU 53 HA -0.13 0.02 0.37 -0.75 4.35 3.86 2dslA1 LEU 53 HB2 -0.11 0.06 0.11 -0.04 1.64 1.67 2dslA1 LEU 53 HB3 -0.10 -0.02 -0.04 -0.04 1.64 1.45 2dslA1 LEU 53 HG -0.08 0.06 0.03 -0.04 1.64 1.61 2dslA1 LEU 53 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.71 2dslA1 LEU 53 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 2dslA1 ALA 54 H -0.21 0.61 -0.25 -0.55 8.40 8.00 2dslA1 ALA 54 HA -0.12 0.09 0.22 -0.75 4.34 3.77 2dslA1 ALA 54 HB3 -0.18 0.01 -0.25 -0.04 1.41 0.95 2dslA1 SER 55 H -0.60 0.57 -0.23 -0.55 8.46 7.65 2dslA1 SER 55 HA -0.30 0.01 0.39 -0.75 4.49 3.83 2dslA1 SER 55 HB2 -0.23 -0.04 -0.12 -0.04 3.95 3.52 2dslA1 SER 55 HB3 -0.81 -0.06 -0.06 -0.04 3.93 2.96 2dslA1 ASN 56 H -0.21 0.52 -0.27 -0.55 8.53 8.01 2dslA1 ASN 56 HA -0.08 0.16 0.36 -0.75 4.76 4.45 2dslA1 ASN 56 HB2 -0.11 0.13 0.06 -0.04 2.88 2.92 2dslA1 ASN 56 HB3 -0.07 -0.08 -0.05 -0.04 2.79 2.55 2dslA1 ASN 56 HD21 -0.08 -0.09 -0.06 -0.04 7.03 6.76 2dslA1 ASN 56 HD22 -0.08 -0.03 -0.08 -0.04 7.74 7.51 2dslA1 THR 57 H -0.09 0.36 -0.55 -0.55 8.28 7.45 2dslA1 THR 57 HA -0.04 0.04 0.43 -0.75 4.39 4.07 2dslA1 THR 57 HB -0.02 -0.10 0.07 -0.04 4.32 4.23 2dslA1 THR 57 HG23 -0.07 0.12 0.03 -0.04 1.22 1.26 2dslA1 ARG 58 H -0.01 0.45 -0.55 -0.55 8.46 7.79 2dslA1 ARG 58 HA 0.01 0.08 0.69 -0.75 4.34 4.37 2dslA1 ARG 58 HB2 0.04 0.19 0.00 -0.04 1.90 2.09 2dslA1 ARG 58 HB3 0.03 -0.05 0.08 -0.04 1.80 1.81 2dslA1 ARG 58 HG2 0.10 0.03 -0.03 -0.04 1.67 1.73 2dslA1 ARG 58 HG3 0.12 -0.06 -0.01 -0.04 1.67 1.68 2dslA1 ARG 58 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 2dslA1 ARG 58 HD3 0.03 0.03 -0.27 -0.04 3.22 2.98 2dslA1 GLY 59 H -0.02 0.34 -0.24 -0.55 8.43 7.97 2dslA1 GLY 59 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 2dslA1 GLY 59 HA3 -0.00 0.19 0.82 -0.51 4.01 4.51 2dslA1 PRO 60 HA -0.02 0.01 0.46 -0.51 4.44 4.38 2dslA1 PRO 60 HB2 0.01 -0.03 0.01 -0.04 2.28 2.23 2dslA1 PRO 60 HB3 -0.00 0.01 0.13 -0.04 2.02 2.11 2dslA1 PRO 60 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 2dslA1 PRO 60 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 2dslA1 PRO 60 HD2 -0.00 0.15 0.23 -0.04 3.68 4.02 2dslA1 PRO 60 HD3 -0.01 0.10 0.18 -0.04 3.65 3.88 2dslA1 ALA 61 H -0.02 0.24 0.22 -0.55 8.40 8.29 2dslA1 ALA 61 HA 0.08 0.09 0.62 -0.75 4.34 4.38 2dslA1 ALA 61 HB3 0.01 0.01 -0.26 -0.04 1.41 1.13 2dslA1 VAL 62 H 0.14 0.62 0.28 -0.55 8.24 8.72 2dslA1 VAL 62 HA 0.02 0.14 0.99 -0.75 4.13 4.53 2dslA1 VAL 62 HB 0.03 -0.02 -0.03 -0.04 2.12 2.07 2dslA1 VAL 62 HG13 0.06 0.04 0.01 -0.04 0.97 1.04 2dslA1 VAL 62 HG23 0.02 0.05 0.00 -0.04 0.95 0.99 2dslA1 ALA 63 H 0.07 0.12 0.11 -0.55 8.40 8.16 2dslA1 ALA 63 HA 0.26 0.07 0.52 -0.75 4.34 4.44 2dslA1 ALA 63 HB3 0.30 0.00 0.01 -0.04 1.41 1.68 2dslA1 LEU 64 H 0.21 0.64 0.46 -0.55 8.37 9.14 2dslA1 LEU 64 HA 0.09 0.18 0.95 -0.75 4.35 4.81 2dslA1 LEU 64 HB2 0.14 0.02 0.12 -0.04 1.64 1.87 2dslA1 LEU 64 HB3 0.09 -0.03 -0.05 -0.04 1.64 1.60 2dslA1 LEU 64 HG 0.20 0.01 -0.12 -0.04 1.64 1.70 2dslA1 LEU 64 HD13 0.24 -0.00 -0.10 -0.04 0.93 1.02 2dslA1 LEU 64 HD23 0.05 0.01 -0.00 -0.04 0.89 0.91 2dslA1 SER 65 H 0.10 0.27 0.30 -0.55 8.46 8.59 2dslA1 SER 65 HA 0.02 0.18 0.90 -0.75 4.49 4.83 2dslA1 SER 65 HB2 0.02 0.05 -0.13 -0.04 3.95 3.85 2dslA1 SER 65 HB3 0.01 -0.05 0.08 -0.04 3.93 3.93 2dslA1 CYS 66 H -0.04 0.27 0.20 -0.55 8.50 8.37 2dslA1 CYS 66 HA -0.40 0.32 1.20 -0.75 4.58 4.95 2dslA1 CYS 66 HB2 0.04 -0.03 -0.01 -0.04 2.97 2.94 2dslA1 CYS 66 HB3 -0.83 0.03 -0.03 -0.04 2.97 2.10 2dslA1 ARG 67 H -0.57 0.77 0.44 -0.55 8.46 8.56 2dslA1 ARG 67 HA -0.15 0.16 0.99 -0.75 4.34 4.59 2dslA1 ARG 67 HB2 -0.13 0.02 -0.04 -0.04 1.90 1.71 2dslA1 ARG 67 HB3 -0.21 -0.02 0.16 -0.04 1.80 1.69 2dslA1 ARG 67 HG2 -0.13 -0.00 -0.32 -0.04 1.67 1.18 2dslA1 ARG 67 HG3 -0.09 0.02 0.01 -0.04 1.67 1.57 2dslA1 ARG 67 HD2 -0.06 0.01 -0.04 -0.04 3.22 3.08 2dslA1 ARG 67 HD3 -0.08 -0.02 -0.06 -0.04 3.22 3.02 2dslA1 MET 68 H -0.11 0.24 0.18 -0.55 8.47 8.23 2dslA1 MET 68 HA -0.21 0.27 1.05 -0.75 4.52 4.87 2dslA1 MET 68 HB2 0.19 -0.01 -0.11 -0.04 2.15 2.18 2dslA1 MET 68 HB3 -0.06 -0.01 0.10 -0.04 2.03 2.02 2dslA1 MET 68 HG2 -0.33 -0.03 -0.12 -0.04 2.63 2.11 2dslA1 MET 68 HG3 -1.11 0.01 -0.35 -0.04 2.56 1.06 2dslA1 MET 68 HE3 -0.07 0.01 -0.31 -0.04 2.10 1.69 2dslA1 ASP 69 H -0.34 0.71 0.30 -0.55 8.40 8.53 2dslA1 ASP 69 HA -0.21 0.14 0.95 -0.75 4.63 4.75 2dslA1 ASP 69 HB2 -0.24 -0.01 0.21 -0.04 2.71 2.64 2dslA1 ASP 69 HB3 -0.14 0.05 0.01 -0.04 2.70 2.58 2dslA1 TYR 70 H -0.05 0.19 0.15 -0.55 8.29 8.02 2dslA1 TYR 70 HA -0.31 0.11 0.85 -0.75 4.56 4.46 2dslA1 TYR 70 HB2 -0.05 0.00 0.12 -0.04 3.06 3.09 2dslA1 TYR 70 HB3 -0.04 0.05 -0.04 -0.04 2.98 2.91 2dslA1 TYR 70 HD2 -0.04 0.06 -0.01 -0.04 7.15 7.12 2dslA1 TYR 70 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 2dslA1 PHE 71 H -0.06 0.63 0.42 -0.55 8.34 8.78 2dslA1 PHE 71 HA 0.07 0.17 1.04 -0.75 4.62 5.14 2dslA1 PHE 71 HB2 0.05 0.16 0.03 -0.04 3.15 3.34 2dslA1 PHE 71 HB3 0.04 -0.04 0.01 -0.04 3.06 3.03 2dslA1 PHE 71 HD2 0.03 0.08 -0.37 -0.04 7.28 6.99 2dslA1 PHE 71 HE2 0.01 -0.02 -0.20 -0.04 7.38 7.12 2dslA1 PHE 71 HZ -0.01 -0.03 -0.08 -0.04 7.32 7.17 2dslA1 ARG 72 H 0.18 0.39 0.35 -0.55 8.46 8.82 2dslA1 ARG 72 HA 0.11 0.19 0.88 -0.75 4.34 4.77 2dslA1 ARG 72 HB2 0.12 -0.06 0.04 -0.04 1.90 1.95 2dslA1 ARG 72 HB3 0.09 0.07 0.06 -0.04 1.80 1.97 2dslA1 ARG 72 HG2 0.09 -0.00 -0.04 -0.04 1.67 1.68 2dslA1 ARG 72 HG3 0.17 -0.04 -0.70 -0.04 1.67 1.06 2dslA1 ARG 72 HD2 0.07 -0.05 -0.06 -0.04 3.22 3.14 2dslA1 ARG 72 HD3 0.15 0.35 -0.08 -0.04 3.22 3.60 2dslA1 PRO 73 HA 0.07 0.08 0.60 -0.51 4.44 4.68 2dslA1 PRO 73 HB2 0.05 0.02 -0.09 -0.04 2.28 2.22 2dslA1 PRO 73 HB3 0.05 0.00 0.04 -0.04 2.02 2.07 2dslA1 PRO 73 HG2 0.05 0.03 0.02 -0.04 2.03 2.09 2dslA1 PRO 73 HG3 0.05 0.04 0.03 -0.04 2.03 2.10 2dslA1 PRO 73 HD2 0.07 0.12 0.24 -0.04 3.68 4.06 2dslA1 PRO 73 HD3 0.07 0.16 0.12 -0.04 3.65 3.96 2dslA1 LEU 74 H 0.07 0.13 0.21 -0.55 8.37 8.23 2dslA1 LEU 74 HA 0.06 0.23 0.97 -0.75 4.35 4.86 2dslA1 LEU 74 HB2 0.11 -0.09 0.08 -0.04 1.64 1.70 2dslA1 LEU 74 HB3 0.09 0.08 -0.03 -0.04 1.64 1.74 2dslA1 LEU 74 HG 0.10 0.06 -0.25 -0.04 1.64 1.50 2dslA1 LEU 74 HD13 0.11 -0.01 -0.15 -0.04 0.93 0.84 2dslA1 LEU 74 HD23 0.07 0.04 -0.03 -0.04 0.89 0.93 2dslA1 GLY 75 H 0.05 0.16 0.12 -0.55 8.43 8.22 2dslA1 GLY 75 HA2 0.03 0.17 0.76 -0.51 4.01 4.46 2dslA1 GLY 75 HA3 0.03 0.09 0.33 -0.51 4.01 3.95 2dslA1 ALA 76 H 0.01 0.20 0.17 -0.55 8.40 8.24 2dslA1 ALA 76 HA -0.01 0.05 0.34 -0.75 4.34 3.97 2dslA1 ALA 76 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2dslA1 GLY 77 H -0.01 0.83 0.31 -0.55 8.43 9.02 2dslA1 GLY 77 HA2 -0.00 -0.00 0.36 -0.51 4.01 3.85 2dslA1 GLY 77 HA3 0.00 0.11 0.61 -0.51 4.01 4.23 2dslA1 ALA 78 H 0.03 0.40 -0.32 -0.55 8.40 7.96 2dslA1 ALA 78 HA 0.04 0.01 0.43 -0.75 4.34 4.07 2dslA1 ALA 78 HB3 0.06 -0.01 0.04 -0.04 1.41 1.46 2dslA1 ARG 79 H 0.04 0.09 0.27 -0.55 8.46 8.31 2dslA1 ARG 79 HA 0.06 0.22 1.05 -0.75 4.34 4.92 2dslA1 ARG 79 HB2 0.03 -0.08 0.24 -0.04 1.90 2.05 2dslA1 ARG 79 HB3 0.03 0.01 0.06 -0.04 1.80 1.86 2dslA1 ARG 79 HG2 0.03 -0.02 0.04 -0.04 1.67 1.67 2dslA1 ARG 79 HG3 0.04 0.05 0.04 -0.04 1.67 1.76 2dslA1 ARG 79 HD2 0.02 -0.01 0.00 -0.04 3.22 3.20 2dslA1 ARG 79 HD3 0.03 0.10 -0.03 -0.04 3.22 3.28 2dslA1 VAL 80 H 0.08 0.77 0.42 -0.55 8.24 8.96 2dslA1 VAL 80 HA 0.05 0.25 1.09 -0.75 4.13 4.76 2dslA1 VAL 80 HB 0.09 -0.04 -0.27 -0.04 2.12 1.86 2dslA1 VAL 80 HG13 0.14 -0.00 -0.20 -0.04 0.97 0.86 2dslA1 VAL 80 HG23 0.03 0.02 -0.13 -0.04 0.95 0.84 2dslA1 GLU 81 H 0.02 0.63 0.44 -0.55 8.60 9.14 2dslA1 GLU 81 HA -0.01 0.29 1.14 -0.75 4.29 4.96 2dslA1 GLU 81 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 2dslA1 GLU 81 HB3 -0.00 0.02 -0.04 -0.04 1.99 1.93 2dslA1 GLU 81 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 2dslA1 GLU 81 HG3 0.01 -0.04 -0.29 -0.04 2.34 1.99 2dslA1 ALA 82 H -0.04 0.73 0.40 -0.55 8.40 8.94 2dslA1 ALA 82 HA -0.06 0.24 0.93 -0.75 4.34 4.70 2dslA1 ALA 82 HB3 -0.13 -0.04 -0.07 -0.04 1.41 1.13 2dslA1 ARG 83 H -0.01 0.69 0.29 -0.55 8.46 8.87 2dslA1 ARG 83 HA 0.01 0.24 1.19 -0.75 4.34 5.03 2dslA1 ARG 83 HB2 0.02 -0.05 0.24 -0.04 1.90 2.07 2dslA1 ARG 83 HB3 0.02 0.05 0.05 -0.04 1.80 1.88 2dslA1 ARG 83 HG2 0.01 0.02 -0.06 -0.04 1.67 1.60 2dslA1 ARG 83 HG3 0.00 -0.10 -0.33 -0.04 1.67 1.20 2dslA1 ARG 83 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 2dslA1 ARG 83 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 2dslA1 ALA 84 H 0.02 0.75 0.39 -0.55 8.40 9.01 2dslA1 ALA 84 HA 0.07 0.28 1.06 -0.75 4.34 5.00 2dslA1 ALA 84 HB3 0.03 -0.03 -0.09 -0.04 1.41 1.27 2dslA1 VAL 85 H 0.15 0.64 0.47 -0.55 8.24 8.95 2dslA1 VAL 85 HA 0.13 0.23 0.97 -0.75 4.13 4.71 2dslA1 VAL 85 HB 0.06 0.05 0.08 -0.04 2.12 2.28 2dslA1 VAL 85 HG13 0.06 -0.01 -0.20 -0.04 0.97 0.78 2dslA1 VAL 85 HG23 0.06 0.00 0.01 -0.04 0.95 0.98 2dslA1 GLU 86 H 0.11 0.25 0.25 -0.55 8.60 8.65 2dslA1 GLU 86 HA -0.34 0.05 0.78 -0.75 4.29 4.03 2dslA1 GLU 86 HB2 0.14 0.18 0.23 -0.04 2.09 2.60 2dslA1 GLU 86 HB3 -0.02 -0.02 0.12 -0.04 1.99 2.03 2dslA1 GLU 86 HG2 -0.24 -0.10 -0.20 -0.04 2.34 1.76 2dslA1 GLU 86 HG3 -0.75 0.02 0.02 -0.04 2.34 1.58 2dslA1 VAL 87 H -0.30 0.68 0.56 -0.55 8.24 8.63 2dslA1 VAL 87 HA -0.05 0.15 0.84 -0.75 4.13 4.31 2dslA1 VAL 87 HB -0.09 0.06 -0.04 -0.04 2.12 2.01 2dslA1 VAL 87 HG13 -0.05 -0.02 -0.19 -0.04 0.97 0.67 2dslA1 VAL 87 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 2dslA1 ASN 88 H -0.24 0.37 0.36 -0.55 8.53 8.47 2dslA1 ASN 88 HA -0.08 0.16 0.65 -0.75 4.76 4.74 2dslA1 ASN 88 HB2 -0.06 0.12 -0.14 -0.04 2.88 2.77 2dslA1 ASN 88 HB3 -0.07 -0.12 0.02 -0.04 2.79 2.58 2dslA1 ASN 88 HD21 -0.03 -0.02 -0.22 -0.04 7.03 6.72 2dslA1 ASN 88 HD22 -0.04 -0.10 -0.27 -0.04 7.74 7.29 2dslA1 LEU 89 H -0.06 0.26 0.11 -0.55 8.37 8.14 2dslA1 LEU 89 HA -0.05 0.16 1.04 -0.75 4.35 4.75 2dslA1 LEU 89 HB2 -0.04 -0.01 -0.06 -0.04 1.64 1.48 2dslA1 LEU 89 HB3 -0.03 -0.03 0.15 -0.04 1.64 1.69 2dslA1 LEU 89 HG -0.01 0.03 -0.19 -0.04 1.64 1.43 2dslA1 LEU 89 HD13 0.02 0.02 0.03 -0.04 0.93 0.97 2dslA1 LEU 89 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2dslA1 SER 90 H -0.03 0.75 0.35 -0.55 8.46 8.98 2dslA1 SER 90 HA -0.03 0.19 0.95 -0.75 4.49 4.85 2dslA1 SER 90 HB2 -0.04 -0.04 0.15 -0.04 3.95 3.98 2dslA1 SER 90 HB3 -0.04 -0.14 0.22 -0.04 3.93 3.93 2dslA1 ARG 91 H -0.04 0.10 0.19 -0.55 8.46 8.16 2dslA1 ARG 91 HA -0.04 0.17 0.50 -0.75 4.34 4.21 2dslA1 ARG 91 HB2 -0.03 0.03 0.13 -0.04 1.90 1.99 2dslA1 ARG 91 HB3 -0.04 -0.07 0.18 -0.04 1.80 1.82 2dslA1 ARG 91 HG2 -0.06 -0.06 -0.17 -0.04 1.67 1.35 2dslA1 ARG 91 HG3 -0.06 0.10 -0.32 -0.04 1.67 1.34 2dslA1 ARG 91 HD2 -0.02 -0.00 0.03 -0.04 3.22 3.18 2dslA1 ARG 91 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 2dslA1 ARG 92 H -0.09 -0.09 -0.09 -0.55 8.46 7.64 2dslA1 ARG 92 HA -0.23 0.42 1.20 -0.75 4.34 4.98 2dslA1 ARG 92 HB2 -0.15 -0.08 0.05 -0.04 1.90 1.68 2dslA1 ARG 92 HB3 -0.39 0.01 0.09 -0.04 1.80 1.47 2dslA1 ARG 92 HG2 -0.12 0.04 -0.38 -0.04 1.67 1.17 2dslA1 ARG 92 HG3 -0.09 -0.05 -0.05 -0.04 1.67 1.44 2dslA1 ARG 92 HD2 -0.06 -0.04 -0.00 -0.04 3.22 3.07 2dslA1 ARG 92 HD3 -0.23 -0.04 0.04 -0.04 3.22 2.95 2dslA1 THR 93 H -0.09 -0.03 0.02 -0.55 8.28 7.63 2dslA1 THR 93 HA -0.07 0.28 0.88 -0.75 4.39 4.74 2dslA1 THR 93 HB 0.02 0.05 0.14 -0.04 4.32 4.48 2dslA1 THR 93 HG23 -0.06 -0.02 -0.18 -0.04 1.22 0.92 2dslA1 ALA 94 H 0.08 0.45 0.34 -0.55 8.40 8.72 2dslA1 ALA 94 HA -0.03 0.13 0.75 -0.75 4.34 4.43 2dslA1 ALA 94 HB3 0.11 0.03 0.02 -0.04 1.41 1.53 2dslA1 THR 95 H -0.20 0.57 0.42 -0.55 8.28 8.52 2dslA1 THR 95 HA 0.16 0.35 1.28 -0.75 4.39 5.43 2dslA1 THR 95 HB -0.07 -0.07 0.10 -0.04 4.32 4.23 2dslA1 THR 95 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 2dslA1 TYR 96 H 0.31 0.69 0.46 -0.55 8.29 9.19 2dslA1 TYR 96 HA 0.10 0.13 1.22 -0.75 4.56 5.26 2dslA1 TYR 96 HB2 0.43 -0.07 0.02 -0.04 3.06 3.39 2dslA1 TYR 96 HB3 0.18 0.09 -0.01 -0.04 2.98 3.20 2dslA1 TYR 96 HD2 0.24 0.06 -0.32 -0.04 7.15 7.09 2dslA1 TYR 96 HE2 0.04 0.02 -0.20 -0.04 6.85 6.67 2dslA1 ARG 97 H 0.15 0.66 0.42 -0.55 8.46 9.14 2dslA1 ARG 97 HA 0.10 0.21 1.08 -0.75 4.34 4.99 2dslA1 ARG 97 HB2 0.05 -0.02 0.07 -0.04 1.90 1.96 2dslA1 ARG 97 HB3 0.06 0.03 0.16 -0.04 1.80 2.01 2dslA1 ARG 97 HG2 0.07 -0.03 -0.30 -0.04 1.67 1.37 2dslA1 ARG 97 HG3 0.07 0.01 -0.01 -0.04 1.67 1.70 2dslA1 ARG 97 HD2 0.05 -0.02 -0.06 -0.04 3.22 3.14 2dslA1 ARG 97 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 2dslA1 VAL 98 H 0.15 0.77 0.37 -0.55 8.24 8.99 2dslA1 VAL 98 HA 0.05 0.40 1.07 -0.75 4.13 4.90 2dslA1 VAL 98 HB -0.05 -0.11 0.08 -0.04 2.12 2.00 2dslA1 VAL 98 HG13 -0.15 0.01 -0.30 -0.04 0.97 0.48 2dslA1 VAL 98 HG23 -0.01 0.01 -0.33 -0.04 0.95 0.59 2dslA1 GLU 99 H 0.03 0.58 0.30 -0.55 8.60 8.97 2dslA1 GLU 99 HA 0.05 0.17 0.99 -0.75 4.29 4.75 2dslA1 GLU 99 HB2 0.03 0.01 0.21 -0.04 2.09 2.30 2dslA1 GLU 99 HB3 0.05 0.01 0.02 -0.04 1.99 2.03 2dslA1 GLU 99 HG2 0.07 0.01 0.01 -0.04 2.34 2.39 2dslA1 GLU 99 HG3 0.05 -0.00 -0.05 -0.04 2.34 2.30 2dslA1 VAL 100 H 0.02 0.68 0.40 -0.55 8.24 8.80 2dslA1 VAL 100 HA -0.02 0.33 1.07 -0.75 4.13 4.75 2dslA1 VAL 100 HB -0.01 -0.13 0.24 -0.04 2.12 2.17 2dslA1 VAL 100 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.81 2dslA1 VAL 100 HG23 -0.07 0.01 -0.14 -0.04 0.95 0.71 2dslA1 VAL 101 H 0.01 0.72 0.40 -0.55 8.24 8.82 2dslA1 VAL 101 HA 0.05 0.27 1.18 -0.75 4.13 4.88 2dslA1 VAL 101 HB 0.02 -0.02 0.00 -0.04 2.12 2.09 2dslA1 VAL 101 HG13 0.03 -0.00 -0.29 -0.04 0.97 0.67 2dslA1 VAL 101 HG23 0.04 0.01 -0.34 -0.04 0.95 0.61 2dslA1 SER 102 H 0.05 0.66 0.29 -0.55 8.46 8.91 2dslA1 SER 102 HA 0.04 0.17 0.84 -0.75 4.49 4.79 2dslA1 SER 102 HB2 0.06 -0.01 -0.09 -0.04 3.95 3.86 2dslA1 SER 102 HB3 0.06 -0.01 0.05 -0.04 3.93 3.99 2dslA1 GLU 103 H 0.03 0.24 0.18 -0.55 8.60 8.50 2dslA1 GLU 103 HA 0.02 0.05 0.37 -0.75 4.29 3.97 2dslA1 GLU 103 HB2 0.03 0.15 -0.02 -0.04 2.09 2.21 2dslA1 GLU 103 HB3 0.02 0.02 0.24 -0.04 1.99 2.23 2dslA1 GLU 103 HG2 0.03 -0.03 -0.06 -0.04 2.34 2.24 2dslA1 GLU 103 HG3 0.03 0.03 0.02 -0.04 2.34 2.37 2dslA1 GLY 104 H 0.02 0.03 -0.31 -0.55 8.43 7.62 2dslA1 GLY 104 HA2 0.02 -0.01 0.22 -0.51 4.01 3.72 2dslA1 GLY 104 HA3 0.02 0.11 0.39 -0.51 4.01 4.01 2dslA1 LYS 105 H 0.04 0.50 -0.42 -0.55 8.42 7.98 2dslA1 LYS 105 HA 0.03 0.18 0.97 -0.75 4.32 4.75 2dslA1 LYS 105 HB2 0.05 0.07 0.04 -0.04 1.87 1.99 2dslA1 LYS 105 HB3 0.05 0.02 -0.03 -0.04 1.79 1.78 2dslA1 LYS 105 HG2 0.02 0.00 -0.09 -0.04 1.46 1.36 2dslA1 LYS 105 HG3 0.03 0.16 -0.14 -0.04 1.46 1.46 2dslA1 LYS 105 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.67 2dslA1 LYS 105 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 2dslA1 LYS 105 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 2dslA1 LYS 105 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 2dslA1 LEU 106 H 0.05 0.18 0.13 -0.55 8.37 8.18 2dslA1 LEU 106 HA 0.10 0.11 0.66 -0.75 4.35 4.47 2dslA1 LEU 106 HB2 0.06 0.00 0.09 -0.04 1.64 1.75 2dslA1 LEU 106 HB3 0.07 0.00 0.17 -0.04 1.64 1.84 2dslA1 LEU 106 HG 0.43 -0.03 -0.22 -0.04 1.64 1.78 2dslA1 LEU 106 HD13 0.12 0.05 0.05 -0.04 0.93 1.11 2dslA1 LEU 106 HD23 0.08 -0.00 -0.05 -0.04 0.89 0.88 2dslA1 VAL 107 H 0.11 0.65 0.52 -0.55 8.24 8.96 2dslA1 VAL 107 HA 0.17 0.07 0.65 -0.75 4.13 4.26 2dslA1 VAL 107 HB 0.07 0.02 0.01 -0.04 2.12 2.18 2dslA1 VAL 107 HG13 0.11 0.03 -0.08 -0.04 0.97 0.98 2dslA1 VAL 107 HG23 0.08 0.02 -0.08 -0.04 0.95 0.94 2dslA1 ALA 108 H 0.07 0.40 0.34 -0.55 8.40 8.65 2dslA1 ALA 108 HA -0.75 0.18 0.69 -0.75 4.34 3.70 2dslA1 ALA 108 HB3 -0.22 0.00 -0.03 -0.04 1.41 1.12 2dslA1 LEU 109 H -0.52 0.60 0.36 -0.55 8.37 8.27 2dslA1 LEU 109 HA 0.03 0.21 1.07 -0.75 4.35 4.90 2dslA1 LEU 109 HB2 0.29 0.01 -0.02 -0.04 1.64 1.88 2dslA1 LEU 109 HB3 0.04 -0.03 0.15 -0.04 1.64 1.75 2dslA1 LEU 109 HG 0.02 0.01 -0.35 -0.04 1.64 1.28 2dslA1 LEU 109 HD13 0.08 0.02 -0.02 -0.04 0.93 0.97 2dslA1 LEU 109 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.89 2dslA1 PHE 110 H 0.10 0.77 0.40 -0.55 8.34 9.06 2dslA1 PHE 110 HA -0.17 0.36 1.11 -0.75 4.62 5.18 2dslA1 PHE 110 HB2 -0.22 -0.06 -0.02 -0.04 3.15 2.81 2dslA1 PHE 110 HB3 -0.16 0.03 0.16 -0.04 3.06 3.05 2dslA1 PHE 110 HD2 -0.34 -0.04 -0.32 -0.04 7.28 6.54 2dslA1 PHE 110 HE2 -1.22 -0.01 -0.19 -0.04 7.38 5.92 2dslA1 PHE 110 HZ -0.70 -0.01 -0.15 -0.04 7.32 6.42 2dslA1 THR 111 H -0.57 0.61 0.41 -0.55 8.28 8.18 2dslA1 THR 111 HA -0.06 0.31 1.11 -0.75 4.39 5.00 2dslA1 THR 111 HB -0.19 -0.08 0.16 -0.04 4.32 4.17 2dslA1 THR 111 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.09 2dslA1 GLY 112 H -0.08 0.62 0.38 -0.55 8.43 8.81 2dslA1 GLY 112 HA2 -0.36 0.30 1.16 -0.51 4.01 4.60 2dslA1 GLY 112 HA3 -0.83 -0.02 0.33 -0.51 4.01 2.97 2dslA1 THR 113 H 0.04 0.59 0.42 -0.55 8.28 8.79 2dslA1 THR 113 HA 0.26 0.36 1.28 -0.75 4.39 5.53 2dslA1 THR 113 HB 0.08 -0.08 0.20 -0.04 4.32 4.48 2dslA1 THR 113 HG23 0.10 0.01 -0.07 -0.04 1.22 1.21 2dslA1 VAL 114 H 0.26 0.64 0.41 -0.55 8.24 9.00 2dslA1 VAL 114 HA 0.23 0.09 1.06 -0.75 4.13 4.76 2dslA1 VAL 114 HB 0.08 0.03 -0.27 -0.04 2.12 1.92 2dslA1 VAL 114 HG13 -0.01 -0.02 -0.33 -0.04 0.97 0.57 2dslA1 VAL 114 HG23 0.15 0.04 -0.18 -0.04 0.95 0.92 2dslA1 PHE 115 H 0.24 0.78 0.30 -0.55 8.34 9.11 2dslA1 PHE 115 HA 0.04 0.20 0.93 -0.75 4.62 5.03 2dslA1 PHE 115 HB2 0.04 -0.06 0.05 -0.04 3.15 3.14 2dslA1 PHE 115 HB3 0.03 -0.04 0.18 -0.04 3.06 3.19 2dslA1 PHE 115 HD2 0.02 -0.09 -0.28 -0.04 7.28 6.89 2dslA1 PHE 115 HE2 0.01 -0.04 -0.04 -0.04 7.38 7.27 2dslA1 PHE 115 HZ 0.01 -0.05 0.00 -0.04 7.32 7.24 2dslA1 ARG 116 H -0.29 0.67 0.15 -0.55 8.46 8.43 2dslA1 ARG 116 HA 0.03 0.06 0.63 -0.75 4.34 4.30 2dslA1 ARG 116 HB2 -0.14 0.02 0.01 -0.04 1.90 1.74 2dslA1 ARG 116 HB3 -0.04 0.15 -0.08 -0.04 1.80 1.79 2dslA1 ARG 116 HG2 0.01 -0.01 -0.29 -0.04 1.67 1.34 2dslA1 ARG 116 HG3 -0.05 -0.16 -0.48 -0.04 1.67 0.93 2dslA1 ARG 116 HD2 -0.00 -0.09 -0.29 -0.04 3.22 2.80 2dslA1 ARG 116 HD3 -0.05 0.12 -0.33 -0.04 3.22 2.91 2dslA1 LEU 117 H 0.07 0.49 0.14 -0.55 8.37 8.53 2dslA1 LEU 117 HA 0.19 0.14 0.47 -0.75 4.35 4.40 2dslA1 LEU 117 HB2 0.06 0.04 -0.04 -0.04 1.64 1.65 2dslA1 LEU 117 HB3 0.08 -0.03 0.01 -0.04 1.64 1.66 2dslA1 LEU 117 HG 0.14 0.03 -0.12 -0.04 1.64 1.65 2dslA1 LEU 117 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.76 2dslA1 LEU 117 HD23 0.15 0.00 -0.12 -0.04 0.89 0.89