============================================================================= 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 15 1.000 1.088 -2.800 -5.899 -99.200 -91.000 HIS 25 0.900 -9.241 2.179 10.856 -99.200 -91.000 TYR 26 0.840 -1.776 4.090 13.105 -99.200 -91.000 PHE 36 1.000 3.694 2.651 19.257 -99.200 -91.000 PHE 46 1.000 -1.685 8.485 9.935 -99.200 -91.000 PHE 48 1.000 1.186 7.406 4.566 -99.200 -91.000 TRP 59 1.040 3.828 3.424 9.407 -99.200 -91.000 TRP6 59 1.020 1.527 3.853 9.069 -99.200 -91.000 TYR 80 0.840 14.829 1.630 6.442 -99.200 -91.000 TYR 82 0.840 9.123 7.546 15.622 -99.200 -91.000 HIS 87 0.900 7.123 11.024 18.899 -99.200 -91.000 HIS 94 0.900 18.871 -0.620 18.920 -99.200 -91.000 PHE 99 1.000 3.669 1.574 13.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dg3A1 GLY 1 HA2 -2.14 -0.06 0.11 -0.51 4.01 1.41 2dg3A1 GLY 1 HA3 -0.72 -0.01 0.20 -0.51 4.01 2.97 2dg3A1 VAL 2 H -0.26 0.21 0.09 -0.55 8.24 7.73 2dg3A1 VAL 2 HA -0.06 0.32 0.96 -0.75 4.13 4.60 2dg3A1 VAL 2 HB 0.09 -0.11 -0.04 -0.04 2.12 2.02 2dg3A1 VAL 2 HG13 0.07 -0.01 -0.03 -0.04 0.97 0.97 2dg3A1 VAL 2 HG23 0.01 0.05 -0.21 -0.04 0.95 0.75 2dg3A1 GLN 3 H -0.03 0.58 0.28 -0.55 8.47 8.76 2dg3A1 GLN 3 HA -0.03 0.15 0.91 -0.75 4.36 4.64 2dg3A1 GLN 3 HB2 -0.03 0.01 0.07 -0.04 2.15 2.16 2dg3A1 GLN 3 HB3 -0.01 -0.07 0.14 -0.04 2.02 2.04 2dg3A1 GLN 3 HG2 -0.01 0.05 -0.16 -0.04 2.40 2.23 2dg3A1 GLN 3 HG3 -0.02 0.02 0.04 -0.04 2.39 2.39 2dg3A1 GLN 3 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 2dg3A1 GLN 3 HE22 -0.01 0.04 -0.05 -0.04 7.69 7.63 2dg3A1 VAL 4 H -0.01 0.22 0.13 -0.55 8.24 8.04 2dg3A1 VAL 4 HA -0.02 0.24 0.95 -0.75 4.13 4.55 2dg3A1 VAL 4 HB -0.00 0.00 0.11 -0.04 2.12 2.19 2dg3A1 VAL 4 HG13 -0.01 -0.00 -0.23 -0.04 0.97 0.69 2dg3A1 VAL 4 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.72 2dg3A1 GLU 5 H -0.01 0.70 0.25 -0.55 8.60 8.99 2dg3A1 GLU 5 HA -0.00 0.15 0.95 -0.75 4.29 4.63 2dg3A1 GLU 5 HB2 -0.00 -0.02 0.17 -0.04 2.09 2.19 2dg3A1 GLU 5 HB3 -0.00 0.07 -0.00 -0.04 1.99 2.01 2dg3A1 GLU 5 HG2 -0.00 0.04 -0.03 -0.04 2.34 2.31 2dg3A1 GLU 5 HG3 -0.00 -0.06 -0.32 -0.04 2.34 1.92 2dg3A1 THR 6 H 0.00 0.16 0.11 -0.55 8.28 8.00 2dg3A1 THR 6 HA -0.00 0.05 0.53 -0.75 4.39 4.21 2dg3A1 THR 6 HB 0.00 0.00 0.09 -0.04 4.32 4.37 2dg3A1 THR 6 HG23 -0.00 0.04 -0.34 -0.04 1.22 0.88 2dg3A1 ILE 7 H -0.01 0.63 0.53 -0.55 8.25 8.85 2dg3A1 ILE 7 HA -0.00 0.12 0.81 -0.75 4.18 4.35 2dg3A1 ILE 7 HB -0.00 -0.02 -0.09 -0.04 1.89 1.73 2dg3A1 ILE 7 HG12 -0.00 0.02 -0.05 -0.04 1.49 1.42 2dg3A1 ILE 7 HG13 -0.00 -0.02 -0.09 -0.04 1.21 1.06 2dg3A1 ILE 7 HG23 -0.00 -0.00 -0.11 -0.04 0.93 0.77 2dg3A1 ILE 7 HD13 0.00 -0.01 -0.22 -0.04 0.88 0.61 2dg3A1 SER 8 H -0.00 0.44 0.35 -0.55 8.46 8.70 2dg3A1 SER 8 HA -0.00 0.18 0.59 -0.75 4.49 4.50 2dg3A1 SER 8 HB2 -0.00 -0.09 0.12 -0.04 3.95 3.94 2dg3A1 SER 8 HB3 -0.01 0.13 0.08 -0.04 3.93 4.10 2dg3A1 PRO 9 HA -0.01 -0.04 0.54 -0.51 4.44 4.42 2dg3A1 PRO 9 HB2 -0.01 0.19 0.01 -0.04 2.28 2.43 2dg3A1 PRO 9 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.04 2dg3A1 PRO 9 HG2 -0.01 0.07 0.07 -0.04 2.03 2.12 2dg3A1 PRO 9 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 2dg3A1 PRO 9 HD2 -0.01 0.10 0.21 -0.04 3.68 3.95 2dg3A1 PRO 9 HD3 -0.00 0.13 0.10 -0.04 3.65 3.84 2dg3A1 GLY 10 H -0.04 -0.01 0.12 -0.55 8.43 7.95 2dg3A1 GLY 10 HA2 -0.05 0.23 0.33 -0.51 4.01 4.02 2dg3A1 GLY 10 HA3 -0.10 -0.05 0.12 -0.51 4.01 3.47 2dg3A1 ASP 11 H -0.11 0.46 0.15 -0.55 8.40 8.35 2dg3A1 ASP 11 HA -0.05 0.20 0.50 -0.75 4.63 4.53 2dg3A1 ASP 11 HB2 -0.05 0.03 0.15 -0.04 2.71 2.80 2dg3A1 ASP 11 HB3 -0.06 0.10 0.13 -0.04 2.70 2.84 2dg3A1 GLY 12 H -0.17 -0.02 -0.33 -0.55 8.43 7.36 2dg3A1 GLY 12 HA2 -0.06 0.01 0.19 -0.51 4.01 3.64 2dg3A1 GLY 12 HA3 0.01 0.15 0.30 -0.51 4.01 3.96 2dg3A1 ARG 13 H -0.20 -0.23 -0.28 -0.55 8.46 7.20 2dg3A1 ARG 13 HA 0.17 0.25 0.87 -0.75 4.34 4.88 2dg3A1 ARG 13 HB2 -0.02 -0.05 -0.07 -0.04 1.90 1.72 2dg3A1 ARG 13 HB3 0.04 -0.00 -0.01 -0.04 1.80 1.79 2dg3A1 ARG 13 HG2 0.01 0.15 -0.42 -0.04 1.67 1.37 2dg3A1 ARG 13 HG3 0.01 -0.02 -0.08 -0.04 1.67 1.54 2dg3A1 ARG 13 HD2 0.05 -0.06 0.01 -0.04 3.22 3.18 2dg3A1 ARG 13 HD3 0.08 0.20 -0.00 -0.04 3.22 3.46 2dg3A1 THR 14 H -0.23 -0.12 0.07 -0.55 8.28 7.45 2dg3A1 THR 14 HA -0.00 0.25 0.81 -0.75 4.39 4.70 2dg3A1 THR 14 HB -0.12 -0.15 0.26 -0.04 4.32 4.27 2dg3A1 THR 14 HG23 -0.03 0.03 -0.06 -0.04 1.22 1.12 2dg3A1 PHE 15 H 0.22 0.28 0.12 -0.55 8.34 8.40 2dg3A1 PHE 15 HA -0.01 0.28 0.87 -0.75 4.62 5.00 2dg3A1 PHE 15 HB2 -0.00 -0.06 -0.01 -0.04 3.15 3.04 2dg3A1 PHE 15 HB3 -0.00 0.26 0.01 -0.04 3.06 3.29 2dg3A1 PHE 15 HD2 -0.00 0.18 -0.40 -0.04 7.28 7.02 2dg3A1 PHE 15 HE2 -0.00 0.18 -0.37 -0.04 7.38 7.14 2dg3A1 PHE 15 HZ -0.00 0.00 -0.19 -0.04 7.32 7.09 2dg3A1 PRO 16 HA 0.01 -0.04 0.42 -0.51 4.44 4.33 2dg3A1 PRO 16 HB2 -0.00 0.02 -0.10 -0.04 2.28 2.16 2dg3A1 PRO 16 HB3 -0.02 -0.04 0.02 -0.04 2.02 1.93 2dg3A1 PRO 16 HG2 0.09 0.01 0.07 -0.04 2.03 2.15 2dg3A1 PRO 16 HG3 0.05 0.04 -0.06 -0.04 2.03 2.03 2dg3A1 PRO 16 HD2 0.22 0.30 0.26 -0.04 3.68 4.42 2dg3A1 PRO 16 HD3 0.04 0.09 0.18 -0.04 3.65 3.91 2dg3A1 LYS 17 H 0.00 0.06 0.15 -0.55 8.42 8.09 2dg3A1 LYS 17 HA 0.02 0.18 0.81 -0.75 4.32 4.58 2dg3A1 ARG 18 H 0.01 0.14 0.10 -0.55 8.46 8.15 2dg3A1 ARG 18 HA 0.01 0.01 0.42 -0.75 4.34 4.03 2dg3A1 GLY 19 H -0.01 0.74 0.27 -0.55 8.43 8.89 2dg3A1 GLY 19 HA2 -0.01 0.00 0.27 -0.51 4.01 3.76 2dg3A1 GLY 19 HA3 -0.01 0.09 0.57 -0.51 4.01 4.15 2dg3A1 GLN 20 H -0.04 0.37 -0.15 -0.55 8.47 8.10 2dg3A1 GLN 20 HA -0.05 0.16 0.76 -0.75 4.36 4.48 2dg3A1 GLN 20 HB2 -0.03 -0.03 -0.03 -0.04 2.15 2.02 2dg3A1 GLN 20 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.98 2dg3A1 GLN 20 HG2 -0.06 0.07 -0.04 -0.04 2.40 2.33 2dg3A1 GLN 20 HG3 -0.04 0.06 0.05 -0.04 2.39 2.42 2dg3A1 GLN 20 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.87 2dg3A1 GLN 20 HE22 -0.02 0.02 -0.10 -0.04 7.69 7.54 2dg3A1 THR 21 H -0.08 0.53 0.17 -0.55 8.28 8.35 2dg3A1 THR 21 HA -0.19 0.14 0.71 -0.75 4.39 4.30 2dg3A1 THR 21 HB -0.08 -0.10 0.14 -0.04 4.32 4.24 2dg3A1 THR 21 HG23 -0.11 -0.01 -0.24 -0.04 1.22 0.82 2dg3A1 CYS 22 H -0.45 0.71 0.43 -0.55 8.50 8.64 2dg3A1 CYS 22 HA -0.13 0.18 0.94 -0.75 4.58 4.81 2dg3A1 CYS 22 HB2 -0.80 -0.06 0.12 -0.04 2.97 2.19 2dg3A1 CYS 22 HB3 -0.10 0.01 -0.03 -0.04 2.97 2.81 2dg3A1 VAL 23 H -0.03 0.61 0.31 -0.55 8.24 8.59 2dg3A1 VAL 23 HA 0.02 0.30 0.98 -0.75 4.13 4.68 2dg3A1 VAL 23 HB -0.01 -0.12 0.14 -0.04 2.12 2.09 2dg3A1 VAL 23 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.76 2dg3A1 VAL 23 HG23 -0.04 0.01 -0.24 -0.04 0.95 0.64 2dg3A1 VAL 24 H 0.20 0.90 0.36 -0.55 8.24 9.15 2dg3A1 VAL 24 HA 0.14 0.22 1.23 -0.75 4.13 4.96 2dg3A1 VAL 24 HB 0.27 0.06 -0.02 -0.04 2.12 2.39 2dg3A1 VAL 24 HG13 0.22 -0.03 -0.32 -0.04 0.97 0.81 2dg3A1 VAL 24 HG23 0.80 -0.00 -0.16 -0.04 0.95 1.55 2dg3A1 HIS 25 H 0.22 0.47 0.37 -0.55 8.41 8.92 2dg3A1 HIS 25 HA 0.19 0.08 0.82 -0.75 4.63 4.97 2dg3A1 HIS 25 HB2 0.08 0.05 0.14 -0.04 3.26 3.49 2dg3A1 HIS 25 HB3 0.07 0.00 -0.02 -0.04 3.20 3.21 2dg3A1 HIS 25 HD2 0.04 0.03 -0.07 -0.04 6.97 6.93 2dg3A1 HIS 25 HE1 0.03 0.13 -0.38 -0.04 7.75 7.48 2dg3A1 TYR 26 H 0.16 0.08 0.22 -0.55 8.29 8.20 2dg3A1 TYR 26 HA 0.17 0.55 1.02 -0.75 4.56 5.54 2dg3A1 TYR 26 HB2 0.44 0.06 -0.00 -0.04 3.06 3.51 2dg3A1 TYR 26 HB3 0.39 0.01 -0.25 -0.04 2.98 3.09 2dg3A1 TYR 26 HD2 0.38 0.03 -0.28 -0.04 7.15 7.23 2dg3A1 TYR 26 HE2 -0.14 0.04 -0.11 -0.04 6.85 6.60 2dg3A1 THR 27 H 0.26 0.54 0.38 -0.55 8.28 8.91 2dg3A1 THR 27 HA -0.05 0.15 0.90 -0.75 4.39 4.64 2dg3A1 THR 27 HB -0.00 -0.04 0.20 -0.04 4.32 4.44 2dg3A1 THR 27 HG23 -0.10 0.02 -0.01 -0.04 1.22 1.09 2dg3A1 GLY 28 H -0.18 0.83 0.39 -0.55 8.43 8.92 2dg3A1 GLY 28 HA2 -0.73 0.28 1.12 -0.51 4.01 4.17 2dg3A1 GLY 28 HA3 -0.85 -0.04 0.35 -0.51 4.01 2.97 2dg3A1 MET 29 H -0.55 0.72 0.41 -0.55 8.47 8.50 2dg3A1 MET 29 HA -0.39 0.08 0.81 -0.75 4.52 4.27 2dg3A1 MET 29 HB2 -0.08 0.14 -0.26 -0.04 2.15 1.91 2dg3A1 MET 29 HB3 -0.20 -0.06 -0.15 -0.04 2.03 1.58 2dg3A1 MET 29 HG2 -0.15 0.07 -0.01 -0.04 2.63 2.50 2dg3A1 MET 29 HG3 -0.07 0.01 -0.34 -0.04 2.56 2.12 2dg3A1 MET 29 HE3 -0.02 0.03 -0.04 -0.04 2.10 2.03 2dg3A1 LEU 30 H 0.18 0.53 0.15 -0.55 8.37 8.68 2dg3A1 LEU 30 HA 0.13 0.11 0.73 -0.75 4.35 4.57 2dg3A1 LEU 30 HB2 0.08 -0.16 0.11 -0.04 1.64 1.62 2dg3A1 LEU 30 HB3 0.06 0.09 0.07 -0.04 1.64 1.82 2dg3A1 LEU 30 HG 0.23 -0.01 0.08 -0.04 1.64 1.91 2dg3A1 LEU 30 HD13 0.04 0.01 0.08 -0.04 0.93 1.02 2dg3A1 LEU 30 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 2dg3A1 GLU 31 H 0.04 0.64 0.27 -0.55 8.60 9.00 2dg3A1 GLU 31 HA 0.01 -0.04 0.30 -0.75 4.29 3.81 2dg3A1 GLU 31 HB2 0.02 0.03 -0.10 -0.04 2.09 2.00 2dg3A1 GLU 31 HB3 0.01 -0.01 0.11 -0.04 1.99 2.06 2dg3A1 GLU 31 HG2 0.01 0.03 -0.20 -0.04 2.34 2.14 2dg3A1 GLU 31 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.22 2dg3A1 ASP 32 H 0.00 0.08 0.15 -0.55 8.40 8.08 2dg3A1 ASP 32 HA 0.00 -0.00 0.32 -0.75 4.63 4.20 2dg3A1 ASP 32 HB2 0.01 0.13 -0.05 -0.04 2.71 2.76 2dg3A1 ASP 32 HB3 0.01 -0.00 0.22 -0.04 2.70 2.88 2dg3A1 GLY 33 H 0.01 0.41 -0.27 -0.55 8.43 8.03 2dg3A1 GLY 33 HA2 0.02 0.16 0.76 -0.51 4.01 4.43 2dg3A1 GLY 33 HA3 0.03 -0.05 0.14 -0.51 4.01 3.62 2dg3A1 LYS 34 H 0.05 0.12 0.15 -0.55 8.42 8.18 2dg3A1 LYS 34 HA 0.01 0.10 0.56 -0.75 4.32 4.23 2dg3A1 LYS 34 HB2 0.06 -0.02 0.13 -0.04 1.87 2.00 2dg3A1 LYS 34 HB3 0.05 0.15 -0.02 -0.04 1.79 1.93 2dg3A1 LYS 34 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 2dg3A1 LYS 34 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 2dg3A1 LYS 34 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 2dg3A1 LYS 34 HD3 0.03 0.05 0.03 -0.04 1.68 1.74 2dg3A1 LYS 34 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 2dg3A1 LYS 34 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2dg3A1 LYS 35 H -0.02 0.13 0.23 -0.55 8.42 8.21 2dg3A1 LYS 35 HA -0.20 0.11 0.90 -0.75 4.32 4.37 2dg3A1 LYS 35 HB2 -0.06 -0.01 0.17 -0.04 1.87 1.93 2dg3A1 LYS 35 HB3 -0.13 0.01 0.06 -0.04 1.79 1.69 2dg3A1 LYS 35 HG2 -0.12 0.02 -0.00 -0.04 1.46 1.32 2dg3A1 LYS 35 HG3 -0.06 0.01 0.10 -0.04 1.46 1.47 2dg3A1 PHE 36 H -0.69 0.41 0.35 -0.55 8.34 7.86 2dg3A1 PHE 36 HA -0.01 0.24 0.97 -0.75 4.62 5.06 2dg3A1 PHE 36 HB2 -0.01 0.01 0.06 -0.04 3.15 3.17 2dg3A1 PHE 36 HB3 -0.02 0.06 -0.06 -0.04 3.06 2.99 2dg3A1 PHE 36 HD2 -0.02 0.04 -0.19 -0.04 7.28 7.08 2dg3A1 PHE 36 HE2 -0.00 -0.01 -0.33 -0.04 7.38 6.99 2dg3A1 PHE 36 HZ -0.25 -0.03 -0.15 -0.04 7.32 6.85 2dg3A1 ASP 37 H -0.42 0.32 0.28 -0.55 8.40 8.04 2dg3A1 ASP 37 HA 0.01 0.16 0.65 -0.75 4.63 4.71 2dg3A1 ASP 37 HB2 0.36 0.10 -0.33 -0.04 2.71 2.80 2dg3A1 ASP 37 HB3 0.23 -0.11 -0.05 -0.04 2.70 2.74 2dg3A1 SER 38 H -0.09 0.31 0.11 -0.55 8.46 8.24 2dg3A1 SER 38 HA -0.29 0.23 0.82 -0.75 4.49 4.50 2dg3A1 SER 38 HB2 -0.11 0.12 0.10 -0.04 3.95 4.01 2dg3A1 SER 38 HB3 -0.09 0.04 0.10 -0.04 3.93 3.94 2dg3A1 SER 39 H -0.65 0.45 0.31 -0.55 8.46 8.02 2dg3A1 SER 39 HA -0.07 0.16 0.62 -0.75 4.49 4.45 2dg3A1 SER 39 HB2 0.12 0.29 0.20 -0.04 3.95 4.51 2dg3A1 SER 39 HB3 -0.37 0.00 0.18 -0.04 3.93 3.70 2dg3A1 ARG 40 H -0.10 0.17 -0.06 -0.55 8.46 7.91 2dg3A1 ARG 40 HA -0.32 0.12 0.52 -0.75 4.34 3.90 2dg3A1 ARG 40 HB2 -0.14 -0.00 0.03 -0.04 1.90 1.74 2dg3A1 ARG 40 HB3 -0.22 0.08 0.00 -0.04 1.80 1.62 2dg3A1 ARG 40 HG2 -0.83 0.03 -0.01 -0.04 1.67 0.81 2dg3A1 ARG 40 HG3 -0.15 -0.07 -0.01 -0.04 1.67 1.39 2dg3A1 ARG 40 HD2 -0.10 0.01 -0.07 -0.04 3.22 3.02 2dg3A1 ARG 40 HD3 -0.17 0.05 -0.05 -0.04 3.22 3.01 2dg3A1 ASP 41 H -0.07 0.13 -0.31 -0.55 8.40 7.60 2dg3A1 ASP 41 HA -0.04 0.12 0.48 -0.75 4.63 4.43 2dg3A1 ASP 41 HB2 -0.04 0.15 0.11 -0.04 2.71 2.88 2dg3A1 ASP 41 HB3 -0.02 0.04 0.04 -0.04 2.70 2.71 2dg3A1 ARG 42 H 0.01 0.14 -0.35 -0.55 8.46 7.71 2dg3A1 ARG 42 HA 0.02 0.21 0.84 -0.75 4.34 4.65 2dg3A1 ARG 42 HB2 0.04 0.01 0.15 -0.04 1.90 2.06 2dg3A1 ARG 42 HB3 0.02 -0.03 0.04 -0.04 1.80 1.80 2dg3A1 ARG 42 HG2 0.03 -0.07 0.16 -0.04 1.67 1.75 2dg3A1 ARG 42 HG3 0.07 0.09 -0.00 -0.04 1.67 1.78 2dg3A1 ARG 42 HD2 0.07 0.02 0.02 -0.04 3.22 3.28 2dg3A1 ARG 42 HD3 0.04 -0.03 0.03 -0.04 3.22 3.22 2dg3A1 ASN 43 H 0.04 0.16 -0.49 -0.55 8.53 7.69 2dg3A1 ASN 43 HA 0.09 0.01 0.29 -0.75 4.76 4.38 2dg3A1 ASN 43 HB2 0.04 0.10 -0.11 -0.04 2.88 2.87 2dg3A1 ASN 43 HB3 0.04 -0.05 0.15 -0.04 2.79 2.88 2dg3A1 ASN 43 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.91 2dg3A1 ASN 43 HD22 0.02 0.01 -0.19 -0.04 7.74 7.54 2dg3A1 LYS 44 H 0.18 0.29 -0.22 -0.55 8.42 8.11 2dg3A1 LYS 44 HA 0.06 0.12 0.66 -0.75 4.32 4.40 2dg3A1 PRO 45 HA -0.44 -0.01 0.48 -0.51 4.44 3.95 2dg3A1 PRO 45 HB2 -0.08 -0.01 -0.09 -0.04 2.28 2.07 2dg3A1 PRO 45 HB3 -0.25 0.01 -0.10 -0.04 2.02 1.63 2dg3A1 PRO 45 HG2 -0.07 0.03 -0.02 -0.04 2.03 1.93 2dg3A1 PRO 45 HG3 -0.27 0.01 -0.04 -0.04 2.03 1.69 2dg3A1 PRO 45 HD2 -0.02 0.11 0.14 -0.04 3.68 3.86 2dg3A1 PRO 45 HD3 0.01 0.18 0.08 -0.04 3.65 3.88 2dg3A1 PHE 46 H 0.25 0.52 0.43 -0.55 8.34 8.99 2dg3A1 PHE 46 HA 0.12 0.12 0.73 -0.75 4.62 4.83 2dg3A1 PHE 46 HB2 0.41 -0.04 0.12 -0.04 3.15 3.60 2dg3A1 PHE 46 HB3 0.44 -0.04 0.10 -0.04 3.06 3.52 2dg3A1 PHE 46 HD2 0.27 -0.01 -0.12 -0.04 7.28 7.38 2dg3A1 PHE 46 HE2 -0.20 -0.03 -0.12 -0.04 7.38 6.99 2dg3A1 PHE 46 HZ -0.26 -0.00 -0.09 -0.04 7.32 6.92 2dg3A1 LYS 47 H -0.59 0.22 0.21 -0.55 8.42 7.70 2dg3A1 LYS 47 HA -0.10 0.43 1.12 -0.75 4.32 5.01 2dg3A1 LYS 47 HB2 -0.17 -0.02 0.06 -0.04 1.87 1.69 2dg3A1 LYS 47 HB3 -0.13 -0.02 -0.06 -0.04 1.79 1.54 2dg3A1 LYS 47 HG2 -0.06 0.01 -0.17 -0.04 1.46 1.21 2dg3A1 LYS 47 HG3 -0.06 0.06 -0.37 -0.04 1.46 1.04 2dg3A1 LYS 47 HD2 -0.06 -0.01 -0.08 -0.04 1.69 1.50 2dg3A1 LYS 47 HD3 -0.06 -0.04 -0.13 -0.04 1.68 1.41 2dg3A1 LYS 47 HE2 -0.03 -0.03 -0.13 -0.04 2.99 2.76 2dg3A1 LYS 47 HE3 -0.03 0.08 -0.10 -0.04 2.99 2.90 2dg3A1 PHE 48 H -0.15 0.54 0.30 -0.55 8.34 8.47 2dg3A1 PHE 48 HA -0.17 0.13 0.47 -0.75 4.62 4.30 2dg3A1 PHE 48 HB2 -0.01 -0.03 0.02 -0.04 3.15 3.08 2dg3A1 PHE 48 HB3 -0.14 0.07 -0.20 -0.04 3.06 2.76 2dg3A1 PHE 48 HD2 0.20 0.03 -0.29 -0.04 7.28 7.17 2dg3A1 PHE 48 HE2 0.27 -0.02 -0.18 -0.04 7.38 7.40 2dg3A1 PHE 48 HZ 0.19 0.05 -0.15 -0.04 7.32 7.38 2dg3A1 MET 49 H 0.08 0.17 0.08 -0.55 8.47 8.26 2dg3A1 MET 49 HA -0.18 0.27 0.76 -0.75 4.52 4.62 2dg3A1 MET 49 HB2 -0.04 -0.00 -0.06 -0.04 2.15 2.01 2dg3A1 MET 49 HB3 0.01 -0.05 0.03 -0.04 2.03 1.98 2dg3A1 MET 49 HG2 -0.02 0.02 -0.30 -0.04 2.63 2.28 2dg3A1 MET 49 HG3 -0.06 0.05 -0.55 -0.04 2.56 1.96 2dg3A1 MET 49 HE3 -0.03 -0.02 -0.07 -0.04 2.10 1.94 2dg3A1 LEU 50 H -0.17 0.67 0.24 -0.55 8.37 8.56 2dg3A1 LEU 50 HA 0.19 -0.04 0.44 -0.75 4.35 4.18 2dg3A1 LEU 50 HB2 -0.12 0.08 0.10 -0.04 1.64 1.65 2dg3A1 LEU 50 HB3 -0.02 0.06 0.12 -0.04 1.64 1.76 2dg3A1 LEU 50 HG 0.08 -0.07 -0.06 -0.04 1.64 1.55 2dg3A1 LEU 50 HD13 0.25 0.03 0.01 -0.04 0.93 1.18 2dg3A1 LEU 50 HD23 0.04 0.02 -0.23 -0.04 0.89 0.67 2dg3A1 GLY 51 H 0.12 0.11 0.22 -0.55 8.43 8.33 2dg3A1 GLY 51 HA2 0.05 0.03 0.36 -0.51 4.01 3.94 2dg3A1 GLY 51 HA3 0.03 0.10 0.50 -0.51 4.01 4.14 2dg3A1 LYS 52 H 0.08 0.06 -0.01 -0.55 8.42 8.00 2dg3A1 LYS 52 HA 0.02 0.27 0.81 -0.75 4.32 4.67 2dg3A1 LYS 52 HB2 0.05 0.13 -0.08 -0.04 1.87 1.94 2dg3A1 LYS 52 HB3 0.04 -0.00 0.08 -0.04 1.79 1.87 2dg3A1 LYS 52 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 2dg3A1 LYS 52 HG3 0.01 0.03 0.03 -0.04 1.46 1.50 2dg3A1 GLN 53 H 0.04 -0.02 0.02 -0.55 8.47 7.97 2dg3A1 GLN 53 HA 0.01 0.02 0.30 -0.75 4.36 3.93 2dg3A1 GLN 53 HB2 0.00 0.19 -0.06 -0.04 2.15 2.25 2dg3A1 GLN 53 HB3 -0.01 0.02 0.16 -0.04 2.02 2.15 2dg3A1 GLN 53 HG2 -0.01 0.03 -0.04 -0.04 2.40 2.33 2dg3A1 GLN 53 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.29 2dg3A1 GLN 53 HE21 0.01 0.14 -0.16 -0.04 6.97 6.91 2dg3A1 GLN 53 HE22 0.00 -0.04 -0.10 -0.04 7.69 7.51 2dg3A1 GLU 54 H 0.07 -0.06 -0.24 -0.55 8.60 7.83 2dg3A1 GLU 54 HA 0.02 0.19 0.50 -0.75 4.29 4.25 2dg3A1 GLU 54 HB2 0.17 -0.06 0.05 -0.04 2.09 2.21 2dg3A1 GLU 54 HB3 0.07 0.02 0.01 -0.04 1.99 2.05 2dg3A1 GLU 54 HG2 0.04 0.08 -0.00 -0.04 2.34 2.42 2dg3A1 GLU 54 HG3 0.06 0.01 -0.08 -0.04 2.34 2.29 2dg3A1 VAL 55 H -0.03 -0.02 -0.10 -0.55 8.24 7.54 2dg3A1 VAL 55 HA -0.23 0.26 0.85 -0.75 4.13 4.26 2dg3A1 VAL 55 HB -0.60 -0.06 0.03 -0.04 2.12 1.45 2dg3A1 VAL 55 HG13 -0.47 0.01 -0.23 -0.04 0.97 0.24 2dg3A1 VAL 55 HG23 -0.34 -0.00 -0.19 -0.04 0.95 0.37 2dg3A1 ILE 56 H -0.36 0.11 0.08 -0.55 8.25 7.52 2dg3A1 ILE 56 HA -0.20 0.17 0.37 -0.75 4.18 3.76 2dg3A1 ILE 56 HB -0.25 0.22 0.20 -0.04 1.89 2.02 2dg3A1 ILE 56 HG12 -0.50 0.01 0.08 -0.04 1.49 1.04 2dg3A1 ILE 56 HG13 -0.09 -0.30 -0.02 -0.04 1.21 0.76 2dg3A1 ILE 56 HG23 -0.74 0.03 -0.02 -0.04 0.93 0.16 2dg3A1 ILE 56 HD13 -0.07 0.03 -0.02 -0.04 0.88 0.78 2dg3A1 ARG 57 H -0.14 0.28 0.17 -0.55 8.46 8.21 2dg3A1 ARG 57 HA -0.08 0.02 0.35 -0.75 4.34 3.87 2dg3A1 ARG 57 HB2 -0.26 0.07 0.18 -0.04 1.90 1.85 2dg3A1 ARG 57 HB3 -0.37 0.03 0.20 -0.04 1.80 1.61 2dg3A1 ARG 57 HG2 -0.44 -0.05 -0.08 -0.04 1.67 1.07 2dg3A1 ARG 57 HG3 -0.25 -0.02 0.07 -0.04 1.67 1.43 2dg3A1 ARG 57 HD2 -0.48 0.05 0.04 -0.04 3.22 2.78 2dg3A1 ARG 57 HD3 -1.76 0.02 -0.02 -0.04 3.22 1.42 2dg3A1 GLY 58 H 0.07 0.71 -0.01 -0.55 8.43 8.65 2dg3A1 GLY 58 HA2 0.25 0.04 0.30 -0.51 4.01 4.09 2dg3A1 GLY 58 HA3 0.17 0.08 0.18 -0.51 4.01 3.94 2dg3A1 TRP 59 H 0.20 0.25 -0.35 -0.55 7.97 7.52 2dg3A1 TRP 59 HA -0.15 0.07 0.52 -0.75 4.62 4.31 2dg3A1 TRP 59 HB2 -0.34 0.10 0.01 -0.04 3.23 2.96 2dg3A1 TRP 59 HB3 -0.45 -0.00 -0.18 -0.04 3.23 2.55 2dg3A1 TRP 59 HD1 -0.54 -0.03 -0.14 -0.04 7.22 6.47 2dg3A1 TRP 59 HE1 -3.10 0.00 -0.12 -0.04 10.20 6.94 2dg3A1 TRP 59 HE3 -0.77 -0.01 -0.16 -0.04 7.59 6.62 2dg3A1 TRP 59 HZ2 -0.90 -0.03 -0.15 -0.04 7.44 6.31 2dg3A1 TRP 59 HZ3 0.12 0.03 -0.18 -0.04 7.13 7.06 2dg3A1 TRP 59 HH2 -0.41 -0.02 -0.18 -0.04 7.19 6.53 2dg3A1 GLU 60 H 0.09 0.52 -0.12 -0.55 8.60 8.54 2dg3A1 GLU 60 HA 0.20 -0.03 0.37 -0.75 4.29 4.07 2dg3A1 GLU 60 HB2 0.03 0.14 0.16 -0.04 2.09 2.38 2dg3A1 GLU 60 HB3 0.07 -0.03 0.00 -0.04 1.99 1.98 2dg3A1 GLU 60 HG2 0.02 0.09 -0.13 -0.04 2.34 2.28 2dg3A1 GLU 60 HG3 0.00 0.07 -0.05 -0.04 2.34 2.33 2dg3A1 GLU 61 H 0.08 0.60 -0.12 -0.55 8.60 8.61 2dg3A1 GLU 61 HA 0.06 0.09 0.44 -0.75 4.29 4.13 2dg3A1 GLU 61 HB2 0.14 0.03 0.01 -0.04 2.09 2.23 2dg3A1 GLU 61 HB3 0.09 0.01 0.02 -0.04 1.99 2.07 2dg3A1 GLU 61 HG2 0.05 -0.04 -0.05 -0.04 2.34 2.25 2dg3A1 GLU 61 HG3 0.04 0.17 0.06 -0.04 2.34 2.56 2dg3A1 GLY 62 H 0.03 0.25 -0.37 -0.55 8.43 7.80 2dg3A1 GLY 62 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 2dg3A1 GLY 62 HA3 -0.08 0.10 0.26 -0.51 4.01 3.78 2dg3A1 VAL 63 H -0.01 0.62 -0.06 -0.55 8.24 8.24 2dg3A1 VAL 63 HA -0.02 0.04 0.41 -0.75 4.13 3.81 2dg3A1 VAL 63 HB 0.32 0.08 0.02 -0.04 2.12 2.50 2dg3A1 VAL 63 HG13 0.16 -0.01 -0.12 -0.04 0.97 0.96 2dg3A1 VAL 63 HG23 -0.15 -0.02 -0.06 -0.04 0.95 0.69 2dg3A1 ALA 64 H 0.09 0.26 -0.41 -0.55 8.40 7.80 2dg3A1 ALA 64 HA 0.09 0.03 0.36 -0.75 4.34 4.07 2dg3A1 ALA 64 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 2dg3A1 GLN 65 H 0.06 0.26 -0.55 -0.55 8.47 7.70 2dg3A1 GLN 65 HA 0.07 0.14 0.63 -0.75 4.36 4.44 2dg3A1 GLN 65 HB2 0.04 -0.07 0.13 -0.04 2.15 2.20 2dg3A1 GLN 65 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 2dg3A1 GLN 65 HG2 0.03 0.21 0.09 -0.04 2.40 2.69 2dg3A1 GLN 65 HG3 0.04 -0.06 -0.12 -0.04 2.39 2.21 2dg3A1 GLN 65 HE21 0.02 -0.08 -0.05 -0.04 6.97 6.82 2dg3A1 GLN 65 HE22 0.03 0.38 -0.07 -0.04 7.69 7.99 2dg3A1 MET 66 H 0.14 0.46 -0.44 -0.55 8.47 8.08 2dg3A1 MET 66 HA 0.10 0.05 0.83 -0.75 4.52 4.74 2dg3A1 MET 66 HB2 0.02 0.12 0.10 -0.04 2.15 2.34 2dg3A1 MET 66 HB3 -0.02 -0.02 -0.01 -0.04 2.03 1.95 2dg3A1 MET 66 HG2 -0.00 -0.07 -0.12 -0.04 2.63 2.40 2dg3A1 MET 66 HG3 0.01 0.20 -0.14 -0.04 2.56 2.58 2dg3A1 MET 66 HE3 -0.04 -0.03 -0.15 -0.04 2.10 1.83 2dg3A1 SER 67 H -0.16 0.03 0.14 -0.55 8.46 7.92 2dg3A1 SER 67 HA -0.60 0.43 0.82 -0.75 4.49 4.38 2dg3A1 SER 67 HB2 -0.59 -0.19 0.06 -0.04 3.95 3.19 2dg3A1 SER 67 HB3 -1.53 0.14 -0.19 -0.04 3.93 2.31 2dg3A1 VAL 68 H -0.23 0.48 0.31 -0.55 8.24 8.25 2dg3A1 VAL 68 HA -0.08 0.10 0.35 -0.75 4.13 3.75 2dg3A1 VAL 68 HB -0.09 -0.12 0.20 -0.04 2.12 2.07 2dg3A1 VAL 68 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.79 2dg3A1 VAL 68 HG23 -0.07 0.06 -0.01 -0.04 0.95 0.89 2dg3A1 GLY 69 H -0.04 0.78 0.36 -0.55 8.43 8.99 2dg3A1 GLY 69 HA2 -0.02 0.04 0.39 -0.51 4.01 3.91 2dg3A1 GLY 69 HA3 -0.03 0.06 0.73 -0.51 4.01 4.26 2dg3A1 GLN 70 H -0.06 0.44 -0.01 -0.55 8.47 8.29 2dg3A1 GLN 70 HA -0.03 0.23 0.28 -0.75 4.36 4.09 2dg3A1 GLN 70 HB2 -0.07 -0.21 0.17 -0.04 2.15 2.01 2dg3A1 GLN 70 HB3 -0.05 0.03 0.16 -0.04 2.02 2.12 2dg3A1 GLN 70 HG2 -0.02 0.01 -0.23 -0.04 2.40 2.12 2dg3A1 GLN 70 HG3 -0.02 0.08 0.16 -0.04 2.39 2.57 2dg3A1 GLN 70 HE21 0.03 0.09 -0.04 -0.04 6.97 7.01 2dg3A1 GLN 70 HE22 0.00 -0.02 -0.10 -0.04 7.69 7.53 2dg3A1 ARG 71 H -0.01 0.72 0.39 -0.55 8.46 9.01 2dg3A1 ARG 71 HA -0.00 0.29 1.08 -0.75 4.34 4.95 2dg3A1 ARG 71 HB2 0.01 0.07 0.00 -0.04 1.90 1.93 2dg3A1 ARG 71 HB3 0.00 -0.11 0.18 -0.04 1.80 1.83 2dg3A1 ARG 71 HG2 0.01 -0.04 -0.20 -0.04 1.67 1.40 2dg3A1 ARG 71 HG3 0.02 0.01 -0.18 -0.04 1.67 1.47 2dg3A1 ARG 71 HD2 0.01 0.02 -0.08 -0.04 3.22 3.13 2dg3A1 ARG 71 HD3 0.00 0.01 -0.09 -0.04 3.22 3.10 2dg3A1 ALA 72 H -0.02 0.73 0.35 -0.55 8.40 8.91 2dg3A1 ALA 72 HA -0.01 0.02 1.07 -0.75 4.34 4.66 2dg3A1 ALA 72 HB3 -0.03 0.01 -0.20 -0.04 1.41 1.14 2dg3A1 LYS 73 H -0.01 0.86 0.35 -0.55 8.42 9.07 2dg3A1 LYS 73 HA 0.01 0.21 1.00 -0.75 4.32 4.79 2dg3A1 LYS 73 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 2dg3A1 LYS 73 HB3 -0.00 0.00 0.20 -0.04 1.79 1.96 2dg3A1 LYS 73 HG2 0.01 -0.02 -0.35 -0.04 1.46 1.06 2dg3A1 LYS 73 HG3 0.01 0.00 -0.09 -0.04 1.46 1.34 2dg3A1 LYS 73 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 2dg3A1 LYS 73 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 2dg3A1 LYS 73 HE2 0.00 -0.02 -0.11 -0.04 2.99 2.82 2dg3A1 LYS 73 HE3 -0.00 -0.01 -0.09 -0.04 2.99 2.85 2dg3A1 LEU 74 H 0.03 0.79 0.36 -0.55 8.37 9.00 2dg3A1 LEU 74 HA -0.01 0.36 1.00 -0.75 4.35 4.95 2dg3A1 LEU 74 HB2 -0.02 -0.04 0.18 -0.04 1.64 1.72 2dg3A1 LEU 74 HB3 -0.01 -0.03 -0.08 -0.04 1.64 1.48 2dg3A1 LEU 74 HG -0.11 0.06 -0.11 -0.04 1.64 1.44 2dg3A1 LEU 74 HD13 -0.15 -0.00 -0.31 -0.04 0.93 0.43 2dg3A1 LEU 74 HD23 -0.51 -0.02 -0.14 -0.04 0.89 0.18 2dg3A1 THR 75 H 0.01 0.61 0.27 -0.55 8.28 8.63 2dg3A1 THR 75 HA 0.06 0.24 1.04 -0.75 4.39 4.98 2dg3A1 THR 75 HB 0.00 -0.06 0.19 -0.04 4.32 4.42 2dg3A1 THR 75 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 2dg3A1 ILE 76 H 0.11 0.86 0.28 -0.55 8.25 8.95 2dg3A1 ILE 76 HA 0.04 0.25 0.99 -0.75 4.18 4.70 2dg3A1 ILE 76 HB 0.23 -0.06 0.10 -0.04 1.89 2.12 2dg3A1 ILE 76 HG12 0.12 0.02 -0.20 -0.04 1.49 1.39 2dg3A1 ILE 76 HG13 0.18 0.00 -0.41 -0.04 1.21 0.94 2dg3A1 ILE 76 HG23 0.16 0.04 -0.25 -0.04 0.93 0.83 2dg3A1 ILE 76 HD13 0.31 -0.02 -0.21 -0.04 0.88 0.91 2dg3A1 SER 77 H -0.04 0.69 0.31 -0.55 8.46 8.88 2dg3A1 SER 77 HA -0.03 0.08 0.53 -0.75 4.49 4.32 2dg3A1 SER 77 HB2 -0.09 0.00 0.16 -0.04 3.95 3.98 2dg3A1 SER 77 HB3 -0.04 -0.07 0.11 -0.04 3.93 3.88 2dg3A1 PRO 78 HA 0.02 0.14 0.39 -0.51 4.44 4.48 2dg3A1 PRO 78 HB2 -0.02 0.01 -0.01 -0.04 2.28 2.22 2dg3A1 PRO 78 HB3 -0.04 -0.03 -0.01 -0.04 2.02 1.91 2dg3A1 PRO 78 HG2 -0.82 0.11 -0.08 -0.04 2.03 1.20 2dg3A1 PRO 78 HG3 -0.31 0.10 -0.64 -0.04 2.03 1.14 2dg3A1 PRO 78 HD2 -0.12 0.11 0.14 -0.04 3.68 3.76 2dg3A1 PRO 78 HD3 -0.13 0.15 0.11 -0.04 3.65 3.74 2dg3A1 ASP 79 H 0.06 0.20 -0.22 -0.55 8.40 7.89 2dg3A1 ASP 79 HA 0.08 0.03 0.37 -0.75 4.63 4.36 2dg3A1 ASP 79 HB2 0.14 0.04 0.07 -0.04 2.71 2.92 2dg3A1 ASP 79 HB3 0.10 -0.01 0.07 -0.04 2.70 2.82 2dg3A1 TYR 80 H 0.22 0.41 -0.40 -0.55 8.29 7.97 2dg3A1 TYR 80 HA -0.03 0.15 0.80 -0.75 4.56 4.73 2dg3A1 TYR 80 HB2 0.00 0.22 0.01 -0.04 3.06 3.25 2dg3A1 TYR 80 HB3 -0.00 -0.22 0.03 -0.04 2.98 2.75 2dg3A1 TYR 80 HD2 0.00 -0.10 -0.39 -0.04 7.15 6.63 2dg3A1 TYR 80 HE2 0.00 0.03 -0.07 -0.04 6.85 6.77 2dg3A1 ALA 81 H 0.04 0.33 -0.39 -0.55 8.40 7.83 2dg3A1 ALA 81 HA -0.24 0.03 0.83 -0.75 4.34 4.21 2dg3A1 ALA 81 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 2dg3A1 TYR 82 H 0.10 0.17 0.17 -0.55 8.29 8.17 2dg3A1 TYR 82 HA 0.02 0.25 0.81 -0.75 4.56 4.89 2dg3A1 TYR 82 HB2 0.01 0.02 -0.03 -0.04 3.06 3.02 2dg3A1 TYR 82 HB3 0.03 0.12 -0.21 -0.04 2.98 2.88 2dg3A1 TYR 82 HD2 0.02 0.06 -0.08 -0.04 7.15 7.11 2dg3A1 TYR 82 HE2 -0.04 0.02 -0.07 -0.04 6.85 6.71 2dg3A1 GLY 83 H 0.07 0.43 0.06 -0.55 8.43 8.44 2dg3A1 GLY 83 HA2 0.08 -0.01 0.08 -0.51 4.01 3.65 2dg3A1 GLY 83 HA3 0.07 0.03 0.21 -0.51 4.01 3.82 2dg3A1 ALA 84 H 0.07 0.17 0.17 -0.55 8.40 8.27 2dg3A1 ALA 84 HA 0.09 0.02 0.51 -0.75 4.34 4.20 2dg3A1 ALA 84 HB3 0.05 0.02 0.11 -0.04 1.41 1.54 2dg3A1 THR 85 H 0.06 0.09 -0.08 -0.55 8.28 7.80 2dg3A1 THR 85 HA 0.02 0.07 0.56 -0.75 4.39 4.29 2dg3A1 THR 85 HB 0.06 0.19 0.12 -0.04 4.32 4.64 2dg3A1 THR 85 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.18 2dg3A1 GLY 86 H 0.10 0.36 -0.17 -0.55 8.43 8.18 2dg3A1 GLY 86 HA2 0.09 -0.08 0.03 -0.51 4.01 3.55 2dg3A1 GLY 86 HA3 0.01 0.19 0.31 -0.51 4.01 4.00 2dg3A1 HIS 87 H -0.12 0.32 0.18 -0.55 8.41 8.25 2dg3A1 HIS 87 HA -0.20 0.26 0.90 -0.75 4.63 4.83 2dg3A1 HIS 87 HB2 -1.32 -0.01 0.01 -0.04 3.26 1.89 2dg3A1 HIS 87 HB3 -0.65 -0.14 0.16 -0.04 3.20 2.53 2dg3A1 HIS 87 HD2 -0.24 -0.08 -0.14 -0.04 6.97 6.46 2dg3A1 HIS 87 HE1 -0.07 -0.01 -0.01 -0.04 7.75 7.62 2dg3A1 PRO 88 HA -0.15 0.01 0.26 -0.51 4.44 4.05 2dg3A1 PRO 88 HB2 -0.28 0.01 0.12 -0.04 2.28 2.08 2dg3A1 PRO 88 HB3 -0.15 0.03 0.06 -0.04 2.02 1.93 2dg3A1 PRO 88 HG2 -0.21 0.02 0.07 -0.04 2.03 1.88 2dg3A1 PRO 88 HG3 -0.14 0.08 0.05 -0.04 2.03 1.97 2dg3A1 PRO 88 HD2 -0.65 0.06 0.15 -0.04 3.68 3.21 2dg3A1 PRO 88 HD3 -0.20 0.32 0.08 -0.04 3.65 3.81 2dg3A1 GLY 89 H -0.09 0.14 0.09 -0.55 8.43 8.02 2dg3A1 GLY 89 HA2 -0.05 -0.01 0.32 -0.51 4.01 3.77 2dg3A1 GLY 89 HA3 -0.06 0.08 0.33 -0.51 4.01 3.85 2dg3A1 ILE 90 H -0.08 0.46 -0.29 -0.55 8.25 7.79 2dg3A1 ILE 90 HA -0.06 0.19 0.99 -0.75 4.18 4.55 2dg3A1 ILE 90 HB -0.03 -0.04 0.02 -0.04 1.89 1.80 2dg3A1 ILE 90 HG12 0.04 0.15 -0.21 -0.04 1.49 1.44 2dg3A1 ILE 90 HG13 0.07 -0.05 -0.07 -0.04 1.21 1.12 2dg3A1 ILE 90 HG23 -0.20 -0.02 -0.08 -0.04 0.93 0.58 2dg3A1 ILE 90 HD13 0.01 0.06 -0.11 -0.04 0.88 0.80 2dg3A1 ILE 91 H -0.14 0.51 0.21 -0.55 8.25 8.29 2dg3A1 ILE 91 HA -0.18 0.25 0.91 -0.75 4.18 4.41 2dg3A1 ILE 91 HB -0.28 -0.25 0.18 -0.04 1.89 1.51 2dg3A1 ILE 91 HG12 -0.51 -0.02 -0.11 -0.04 1.49 0.81 2dg3A1 ILE 91 HG13 -0.52 -0.04 -0.07 -0.04 1.21 0.54 2dg3A1 ILE 91 HG23 -0.02 0.05 -0.08 -0.04 0.93 0.84 2dg3A1 ILE 91 HD13 -1.04 0.06 -0.21 -0.04 0.88 -0.36 2dg3A1 PRO 92 HA -0.02 0.13 0.46 -0.51 4.44 4.50 2dg3A1 PRO 92 HB2 0.02 0.15 -0.01 -0.04 2.28 2.39 2dg3A1 PRO 92 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.01 2dg3A1 PRO 92 HG2 0.01 0.03 -0.05 -0.04 2.03 1.98 2dg3A1 PRO 92 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 2dg3A1 PRO 92 HD2 -0.05 0.01 0.21 -0.04 3.68 3.80 2dg3A1 PRO 92 HD3 -0.05 0.25 0.14 -0.04 3.65 3.96 2dg3A1 PRO 93 HA 0.07 0.06 0.29 -0.51 4.44 4.35 2dg3A1 PRO 93 HB2 0.05 -0.06 0.01 -0.04 2.28 2.24 2dg3A1 PRO 93 HB3 0.05 0.15 0.11 -0.04 2.02 2.28 2dg3A1 PRO 93 HG2 0.02 -0.03 0.07 -0.04 2.03 2.04 2dg3A1 PRO 93 HG3 0.02 0.23 0.00 -0.04 2.03 2.25 2dg3A1 PRO 93 HD2 0.01 0.04 0.16 -0.04 3.68 3.85 2dg3A1 PRO 93 HD3 -0.00 0.16 0.12 -0.04 3.65 3.88 2dg3A1 HIS 94 H 0.13 0.52 0.16 -0.55 8.41 8.67 2dg3A1 HIS 94 HA 0.04 -0.10 0.23 -0.75 4.63 4.04 2dg3A1 HIS 94 HB2 0.02 -0.04 -0.18 -0.04 3.26 3.02 2dg3A1 HIS 94 HB3 0.02 0.16 -0.02 -0.04 3.20 3.32 2dg3A1 HIS 94 HD2 0.03 -0.06 -0.03 -0.04 6.97 6.86 2dg3A1 HIS 94 HE1 0.02 0.01 0.02 -0.04 7.75 7.75 2dg3A1 ALA 95 H 0.04 0.15 -0.11 -0.55 8.40 7.94 2dg3A1 ALA 95 HA -0.00 0.15 0.76 -0.75 4.34 4.49 2dg3A1 ALA 95 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 2dg3A1 THR 96 H -0.03 0.21 0.21 -0.55 8.28 8.12 2dg3A1 THR 96 HA 0.01 0.20 0.84 -0.75 4.39 4.68 2dg3A1 THR 96 HB -0.01 -0.03 0.16 -0.04 4.32 4.41 2dg3A1 THR 96 HG23 0.01 0.01 -0.23 -0.04 1.22 0.96 2dg3A1 LEU 97 H 0.10 0.62 0.30 -0.55 8.37 8.84 2dg3A1 LEU 97 HA 0.09 0.20 1.01 -0.75 4.35 4.90 2dg3A1 LEU 97 HB2 0.35 -0.06 0.05 -0.04 1.64 1.94 2dg3A1 LEU 97 HB3 0.14 0.02 -0.01 -0.04 1.64 1.75 2dg3A1 LEU 97 HG 0.20 0.08 -0.13 -0.04 1.64 1.75 2dg3A1 LEU 97 HD13 0.48 -0.02 -0.07 -0.04 0.93 1.28 2dg3A1 LEU 97 HD23 0.12 0.01 -0.25 -0.04 0.89 0.74 2dg3A1 VAL 98 H -0.07 0.82 0.33 -0.55 8.24 8.77 2dg3A1 VAL 98 HA 0.06 0.35 1.09 -0.75 4.13 4.88 2dg3A1 VAL 98 HB -0.05 0.00 0.03 -0.04 2.12 2.06 2dg3A1 VAL 98 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 2dg3A1 VAL 98 HG23 0.01 -0.02 -0.14 -0.04 0.95 0.75 2dg3A1 PHE 99 H 0.21 0.69 0.33 -0.55 8.34 9.02 2dg3A1 PHE 99 HA 0.08 0.34 1.18 -0.75 4.62 5.46 2dg3A1 PHE 99 HB2 -0.01 -0.01 0.09 -0.04 3.15 3.18 2dg3A1 PHE 99 HB3 0.05 0.00 -0.12 -0.04 3.06 2.95 2dg3A1 PHE 99 HD2 0.34 0.02 -0.22 -0.04 7.28 7.39 2dg3A1 PHE 99 HE2 0.21 -0.01 -0.12 -0.04 7.38 7.41 2dg3A1 PHE 99 HZ 0.29 0.02 -0.10 -0.04 7.32 7.49 2dg3A1 ASP 100 H 0.14 0.64 0.36 -0.55 8.40 9.00 2dg3A1 ASP 100 HA 0.04 0.23 0.91 -0.75 4.63 5.07 2dg3A1 ASP 100 HB2 0.02 0.03 0.10 -0.04 2.71 2.82 2dg3A1 ASP 100 HB3 0.06 -0.13 0.28 -0.04 2.70 2.87 2dg3A1 VAL 101 H -0.01 0.71 0.28 -0.55 8.24 8.67 2dg3A1 VAL 101 HA 0.09 0.27 1.15 -0.75 4.13 4.88 2dg3A1 VAL 101 HB -0.26 0.02 0.04 -0.04 2.12 1.87 2dg3A1 VAL 101 HG13 -0.30 -0.01 -0.22 -0.04 0.97 0.40 2dg3A1 VAL 101 HG23 -0.61 -0.02 -0.25 -0.04 0.95 0.04 2dg3A1 GLU 102 H 0.12 0.69 0.37 -0.55 8.60 9.23 2dg3A1 GLU 102 HA 0.02 0.31 1.14 -0.75 4.29 5.00 2dg3A1 GLU 102 HB2 0.06 -0.03 0.00 -0.04 2.09 2.08 2dg3A1 GLU 102 HB3 0.12 -0.13 0.17 -0.04 1.99 2.11 2dg3A1 GLU 102 HG2 0.05 -0.01 -0.43 -0.04 2.34 1.91 2dg3A1 GLU 102 HG3 0.03 0.12 -0.23 -0.04 2.34 2.21 2dg3A1 LEU 103 H 0.00 0.77 0.20 -0.55 8.37 8.80 2dg3A1 LEU 103 HA 0.05 0.09 0.76 -0.75 4.35 4.49 2dg3A1 LEU 103 HB2 -0.00 0.00 -0.01 -0.04 1.64 1.59 2dg3A1 LEU 103 HB3 -0.02 0.02 0.16 -0.04 1.64 1.76 2dg3A1 LEU 103 HG -0.02 -0.10 -0.28 -0.04 1.64 1.20 2dg3A1 LEU 103 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 2dg3A1 LEU 103 HD23 -0.04 0.01 -0.35 -0.04 0.89 0.47 2dg3A1 LEU 104 H 0.04 0.62 0.45 -0.55 8.37 8.94 2dg3A1 LEU 104 HA 0.02 0.06 0.41 -0.75 4.35 4.08 2dg3A1 LEU 104 HB2 0.02 0.06 0.05 -0.04 1.64 1.73 2dg3A1 LEU 104 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.58 2dg3A1 LEU 104 HG 0.08 0.04 0.00 -0.04 1.64 1.72 2dg3A1 LEU 104 HD13 -0.00 -0.01 -0.19 -0.04 0.93 0.69 2dg3A1 LEU 104 HD23 0.10 -0.00 -0.10 -0.04 0.89 0.85 2dg3A1 LYS 105 H -0.00 0.37 0.27 -0.55 8.42 8.50 2dg3A1 LYS 105 HA -0.02 0.08 0.49 -0.75 4.32 4.11 2dg3A1 LYS 105 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 2dg3A1 LYS 105 HB3 -0.01 0.15 -0.09 -0.04 1.79 1.79 2dg3A1 LYS 105 HG2 -0.01 -0.07 -0.16 -0.04 1.46 1.18 2dg3A1 LYS 105 HG3 -0.02 -0.02 -0.31 -0.04 1.46 1.06 2dg3A1 LEU 106 H -0.03 0.21 0.17 -0.55 8.37 8.18 2dg3A1 LEU 106 HA -0.05 0.30 1.03 -0.75 4.35 4.87 2dg3A1 LEU 106 HB2 -0.03 -0.03 0.06 -0.04 1.64 1.60 2dg3A1 LEU 106 HB3 -0.04 0.04 0.02 -0.04 1.64 1.62 2dg3A1 LEU 106 HG -0.04 -0.11 -0.29 -0.04 1.64 1.16 2dg3A1 LEU 106 HD13 -0.02 -0.00 -0.26 -0.04 0.93 0.61 2dg3A1 LEU 106 HD23 -0.05 0.03 -0.07 -0.04 0.89 0.76 2dg3A1 GLU 107 H -0.06 0.70 0.18 -0.55 8.60 8.88 2dg3A1 GLU 107 HA -0.03 0.20 0.54 -0.75 4.29 4.24 2dg3A1 GLU 107 HB2 -0.03 0.02 0.04 -0.04 2.09 2.08 2dg3A1 GLU 107 HB3 -0.03 0.07 -0.22 -0.04 1.99 1.77 2dg3A1 GLU 107 HG2 -0.05 0.03 -0.18 -0.04 2.34 2.09 2dg3A1 GLU 107 HG3 -0.05 -0.03 -0.02 -0.04 2.34 2.19