============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 33 1.000 0.678 -0.322 -3.304 -99.200 -91.000 HIS 69 0.900 6.120 9.018 -3.793 -99.200 -91.000 TYR 73 0.840 1.798 -6.581 -2.004 -99.200 -91.000 TYR 81 0.840 -0.469 -11.560 3.866 -99.200 -91.000 TYR 87 0.840 2.958 11.964 2.245 -99.200 -91.000 PHE 97 1.000 -4.642 2.000 2.040 -99.200 -91.000 TYR 105 0.840 -1.684 -23.651 -6.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj4A14 GLY 1 HA2 0.00 -0.10 0.21 -0.51 4.01 3.61 2dj4A14 GLY 1 HA3 0.00 -0.02 0.11 -0.51 4.01 3.59 2dj4A14 SER 2 H 0.00 0.07 0.07 -0.55 8.46 8.05 2dj4A14 SER 2 HA 0.00 0.04 0.49 -0.75 4.49 4.27 2dj4A14 SER 2 HB2 0.00 -0.03 0.13 -0.04 3.95 4.01 2dj4A14 SER 2 HB3 0.00 0.04 -0.00 -0.04 3.93 3.94 2dj4A14 SER 3 H 0.00 0.14 0.21 -0.55 8.46 8.27 2dj4A14 SER 3 HA 0.00 0.16 0.85 -0.75 4.49 4.76 2dj4A14 SER 3 HB2 0.00 0.10 0.01 -0.04 3.95 4.01 2dj4A14 SER 3 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 2dj4A14 GLY 4 H 0.01 0.10 0.12 -0.55 8.43 8.11 2dj4A14 GLY 4 HA2 0.01 0.00 0.33 -0.51 4.01 3.84 2dj4A14 GLY 4 HA3 0.01 -0.01 0.31 -0.51 4.01 3.82 2dj4A14 SER 5 H 0.01 0.12 0.06 -0.55 8.46 8.10 2dj4A14 SER 5 HA 0.00 0.17 0.89 -0.75 4.49 4.80 2dj4A14 SER 5 HB2 0.01 -0.00 0.10 -0.04 3.95 4.01 2dj4A14 SER 5 HB3 0.00 0.02 0.01 -0.04 3.93 3.92 2dj4A14 SER 6 H 0.01 0.22 0.08 -0.55 8.46 8.22 2dj4A14 SER 6 HA 0.01 -0.00 0.28 -0.75 4.49 4.02 2dj4A14 SER 6 HB2 0.00 0.01 -0.25 -0.04 3.95 3.67 2dj4A14 SER 6 HB3 0.00 0.04 0.22 -0.04 3.93 4.16 2dj4A14 GLY 7 H 0.01 -0.10 -0.72 -0.55 8.43 7.08 2dj4A14 GLY 7 HA2 0.02 -0.11 0.30 -0.51 4.01 3.70 2dj4A14 GLY 7 HA3 0.02 0.13 0.54 -0.51 4.01 4.18 2dj4A14 VAL 8 H 0.02 -0.02 0.09 -0.55 8.24 7.78 2dj4A14 VAL 8 HA 0.02 0.13 0.54 -0.75 4.13 4.06 2dj4A14 VAL 8 HB 0.02 0.09 0.06 -0.04 2.12 2.25 2dj4A14 VAL 8 HG13 0.01 -0.02 0.05 -0.04 0.97 0.97 2dj4A14 VAL 8 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.90 2dj4A14 VAL 9 H 0.03 0.12 0.21 -0.55 8.24 8.05 2dj4A14 VAL 9 HA 0.07 0.31 1.02 -0.75 4.13 4.78 2dj4A14 VAL 9 HB 0.03 -0.01 0.15 -0.04 2.12 2.25 2dj4A14 VAL 9 HG13 0.11 -0.00 -0.13 -0.04 0.97 0.91 2dj4A14 VAL 9 HG23 0.02 -0.02 -0.05 -0.04 0.95 0.86 2dj4A14 ASP 10 H 0.10 0.86 0.28 -0.55 8.40 9.09 2dj4A14 ASP 10 HA 0.05 0.22 0.98 -0.75 4.63 5.12 2dj4A14 ASP 10 HB2 0.03 0.05 -0.09 -0.04 2.71 2.66 2dj4A14 ASP 10 HB3 0.02 0.02 0.25 -0.04 2.70 2.95 2dj4A14 PRO 11 HA 0.07 0.06 0.44 -0.51 4.44 4.49 2dj4A14 PRO 11 HB2 0.08 0.06 0.02 -0.04 2.28 2.40 2dj4A14 PRO 11 HB3 0.20 0.19 0.14 -0.04 2.02 2.52 2dj4A14 PRO 11 HG2 0.05 0.02 -0.04 -0.04 2.03 2.01 2dj4A14 PRO 11 HG3 0.07 0.09 0.01 -0.04 2.03 2.17 2dj4A14 PRO 11 HD2 0.05 0.12 0.20 -0.04 3.68 4.00 2dj4A14 PRO 11 HD3 0.09 0.17 -0.10 -0.04 3.65 3.77 2dj4A14 SER 12 H 0.02 0.05 -0.69 -0.55 8.46 7.29 2dj4A14 SER 12 HA -0.00 0.21 0.78 -0.75 4.49 4.72 2dj4A14 SER 12 HB2 0.01 0.00 -0.02 -0.04 3.95 3.90 2dj4A14 SER 12 HB3 -0.00 0.03 0.13 -0.04 3.93 4.05 2dj4A14 LYS 13 H -0.03 0.32 -0.23 -0.55 8.42 7.93 2dj4A14 LYS 13 HA -0.01 0.19 0.77 -0.75 4.32 4.52 2dj4A14 LYS 13 HB2 -0.02 0.09 -0.37 -0.04 1.87 1.52 2dj4A14 LYS 13 HB3 -0.01 -0.09 -0.05 -0.04 1.79 1.59 2dj4A14 LYS 13 HG2 0.00 -0.20 -0.22 -0.04 1.46 1.01 2dj4A14 LYS 13 HG3 0.01 0.14 0.01 -0.04 1.46 1.58 2dj4A14 LYS 13 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.59 2dj4A14 LYS 13 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.59 2dj4A14 LYS 13 HE2 -0.00 0.17 -0.13 -0.04 2.99 2.99 2dj4A14 LYS 13 HE3 0.00 -0.07 -0.24 -0.04 2.99 2.64 2dj4A14 VAL 14 H -0.10 0.07 -0.23 -0.55 8.24 7.44 2dj4A14 VAL 14 HA -0.12 0.18 0.86 -0.75 4.13 4.29 2dj4A14 VAL 14 HB -0.56 -0.09 0.07 -0.04 2.12 1.50 2dj4A14 VAL 14 HG13 -0.24 -0.03 0.08 -0.04 0.97 0.74 2dj4A14 VAL 14 HG23 -0.25 0.01 -0.31 -0.04 0.95 0.36 2dj4A14 LYS 15 H -0.03 0.55 0.36 -0.55 8.42 8.74 2dj4A14 LYS 15 HA 0.06 0.23 0.87 -0.75 4.32 4.72 2dj4A14 LYS 15 HB2 0.02 -0.05 0.04 -0.04 1.87 1.83 2dj4A14 LYS 15 HB3 0.04 -0.04 0.10 -0.04 1.79 1.86 2dj4A14 LYS 15 HG2 0.03 0.07 -0.19 -0.04 1.46 1.33 2dj4A14 LYS 15 HG3 0.00 0.04 -0.49 -0.04 1.46 0.97 2dj4A14 LYS 15 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.60 2dj4A14 LYS 15 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 2dj4A14 LYS 15 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.90 2dj4A14 LYS 15 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 2dj4A14 ILE 16 H 0.06 0.27 0.17 -0.55 8.25 8.21 2dj4A14 ILE 16 HA 0.06 0.14 1.04 -0.75 4.18 4.67 2dj4A14 ILE 16 HB 0.10 -0.02 -0.09 -0.04 1.89 1.84 2dj4A14 ILE 16 HG12 -0.08 -0.01 0.03 -0.04 1.49 1.38 2dj4A14 ILE 16 HG13 -0.28 -0.01 -0.07 -0.04 1.21 0.80 2dj4A14 ILE 16 HG23 0.02 -0.03 -0.38 -0.04 0.93 0.50 2dj4A14 ILE 16 HD13 -1.37 0.01 -0.13 -0.04 0.88 -0.65 2dj4A14 ALA 17 H 0.08 0.76 0.39 -0.55 8.40 9.08 2dj4A14 ALA 17 HA 0.02 0.17 0.88 -0.75 4.34 4.65 2dj4A14 ALA 17 HB3 0.03 0.00 0.00 -0.04 1.41 1.40 2dj4A14 GLY 18 H 0.03 0.32 0.22 -0.55 8.43 8.45 2dj4A14 GLY 18 HA2 0.06 0.13 0.44 -0.51 4.01 4.13 2dj4A14 GLY 18 HA3 0.16 -0.04 0.63 -0.51 4.01 4.24 2dj4A14 PRO 19 HA 0.02 0.07 0.48 -0.51 4.44 4.49 2dj4A14 PRO 19 HB2 0.01 0.11 0.01 -0.04 2.28 2.37 2dj4A14 PRO 19 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 2dj4A14 PRO 19 HG2 0.04 0.13 0.24 -0.04 2.03 2.40 2dj4A14 PRO 19 HG3 0.02 0.04 0.14 -0.04 2.03 2.19 2dj4A14 PRO 19 HD2 0.08 0.22 0.45 -0.04 3.68 4.39 2dj4A14 PRO 19 HD3 0.04 0.11 0.24 -0.04 3.65 4.00 2dj4A14 GLY 20 H 0.12 0.35 -0.11 -0.55 8.43 8.24 2dj4A14 GLY 20 HA2 0.04 0.10 0.31 -0.51 4.01 3.95 2dj4A14 GLY 20 HA3 0.24 -0.02 0.01 -0.51 4.01 3.73 2dj4A14 LEU 21 H -0.07 -0.03 -0.44 -0.55 8.37 7.28 2dj4A14 LEU 21 HA -0.20 0.12 0.38 -0.75 4.35 3.90 2dj4A14 LEU 21 HB2 -0.19 -0.02 -0.05 -0.04 1.64 1.34 2dj4A14 LEU 21 HB3 -0.25 0.06 -0.03 -0.04 1.64 1.37 2dj4A14 LEU 21 HG -1.22 -0.12 -0.21 -0.04 1.64 0.05 2dj4A14 LEU 21 HD13 -0.36 -0.01 -0.26 -0.04 0.93 0.27 2dj4A14 LEU 21 HD23 -0.98 0.02 -0.14 -0.04 0.89 -0.25 2dj4A14 GLY 22 H -0.02 0.01 -0.48 -0.55 8.43 7.40 2dj4A14 GLY 22 HA2 -0.00 0.01 0.33 -0.51 4.01 3.83 2dj4A14 GLY 22 HA3 -0.00 -0.03 0.32 -0.51 4.01 3.79 2dj4A14 SER 23 H 0.00 0.07 0.18 -0.55 8.46 8.17 2dj4A14 SER 23 HA 0.01 0.22 0.70 -0.75 4.49 4.66 2dj4A14 SER 23 HB2 0.01 -0.06 0.13 -0.04 3.95 3.99 2dj4A14 SER 23 HB3 0.01 0.03 0.15 -0.04 3.93 4.07 2dj4A14 GLY 24 H -0.00 -0.02 -0.20 -0.55 8.43 7.66 2dj4A14 GLY 24 HA2 -0.01 0.17 0.57 -0.51 4.01 4.24 2dj4A14 GLY 24 HA3 -0.01 -0.06 0.33 -0.51 4.01 3.76 2dj4A14 VAL 25 H -0.01 0.39 -0.74 -0.55 8.24 7.33 2dj4A14 VAL 25 HA -0.04 0.09 0.64 -0.75 4.13 4.07 2dj4A14 VAL 25 HB -0.00 0.03 -0.13 -0.04 2.12 1.97 2dj4A14 VAL 25 HG13 -0.03 -0.06 -0.12 -0.04 0.97 0.73 2dj4A14 VAL 25 HG23 0.02 0.01 -0.18 -0.04 0.95 0.76 2dj4A14 ARG 26 H -0.07 0.18 0.12 -0.55 8.46 8.13 2dj4A14 ARG 26 HA -0.07 0.28 0.95 -0.75 4.34 4.75 2dj4A14 ARG 26 HB2 -0.08 -0.05 -0.04 -0.04 1.90 1.69 2dj4A14 ARG 26 HB3 -0.10 -0.00 -0.06 -0.04 1.80 1.59 2dj4A14 ARG 26 HG2 -0.05 0.06 -0.32 -0.04 1.67 1.32 2dj4A14 ARG 26 HG3 -0.05 -0.01 -0.41 -0.04 1.67 1.17 2dj4A14 ARG 26 HD2 -0.06 0.02 -0.07 -0.04 3.22 3.07 2dj4A14 ARG 26 HD3 -0.04 -0.00 -0.11 -0.04 3.22 3.03 2dj4A14 ALA 27 H -0.11 0.52 0.27 -0.55 8.40 8.53 2dj4A14 ALA 27 HA -0.13 0.19 0.40 -0.75 4.34 4.06 2dj4A14 ALA 27 HB3 -0.10 -0.04 -0.10 -0.04 1.41 1.13 2dj4A14 ARG 28 H -0.09 0.75 0.07 -0.55 8.46 8.64 2dj4A14 ARG 28 HA -0.06 -0.03 0.17 -0.75 4.34 3.67 2dj4A14 ARG 28 HB2 -0.09 0.13 -0.09 -0.04 1.90 1.80 2dj4A14 ARG 28 HB3 -0.05 -0.07 0.19 -0.04 1.80 1.83 2dj4A14 ARG 28 HG2 -0.03 0.07 0.10 -0.04 1.67 1.77 2dj4A14 ARG 28 HG3 -0.06 -0.03 -0.08 -0.04 1.67 1.47 2dj4A14 ARG 28 HD2 -0.02 -0.04 0.04 -0.04 3.22 3.16 2dj4A14 ARG 28 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.20 2dj4A14 VAL 29 H -0.11 0.21 -0.28 -0.55 8.24 7.51 2dj4A14 VAL 29 HA -0.08 0.13 0.88 -0.75 4.13 4.30 2dj4A14 VAL 29 HB -0.11 0.17 -0.06 -0.04 2.12 2.07 2dj4A14 VAL 29 HG13 -0.08 -0.05 -0.08 -0.04 0.97 0.72 2dj4A14 VAL 29 HG23 -0.09 0.04 -0.32 -0.04 0.95 0.55 2dj4A14 LEU 30 H -0.08 0.12 0.09 -0.55 8.37 7.95 2dj4A14 LEU 30 HA -0.14 0.11 0.50 -0.75 4.35 4.06 2dj4A14 LEU 30 HB2 -0.06 -0.00 0.08 -0.04 1.64 1.61 2dj4A14 LEU 30 HB3 -0.07 -0.02 0.17 -0.04 1.64 1.69 2dj4A14 LEU 30 HG -0.08 0.03 -0.31 -0.04 1.64 1.24 2dj4A14 LEU 30 HD13 -0.05 0.00 -0.07 -0.04 0.93 0.77 2dj4A14 LEU 30 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 2dj4A14 GLN 31 H -0.36 0.80 0.52 -0.55 8.47 8.89 2dj4A14 GLN 31 HA -0.15 0.11 0.97 -0.75 4.36 4.53 2dj4A14 GLN 31 HB2 -1.66 -0.01 0.07 -0.04 2.15 0.51 2dj4A14 GLN 31 HB3 -0.26 -0.08 0.04 -0.04 2.02 1.68 2dj4A14 GLN 31 HG2 -0.39 0.31 -0.09 -0.04 2.40 2.19 2dj4A14 GLN 31 HG3 -0.36 -0.00 -0.02 -0.04 2.39 1.97 2dj4A14 GLN 31 HE21 -0.14 0.26 -0.01 -0.04 6.97 7.04 2dj4A14 GLN 31 HE22 -0.09 0.00 -0.00 -0.04 7.69 7.56 2dj4A14 SER 32 H 0.02 0.22 0.22 -0.55 8.46 8.37 2dj4A14 SER 32 HA 0.14 0.47 0.90 -0.75 4.49 5.25 2dj4A14 SER 32 HB2 -0.03 0.01 -0.18 -0.04 3.95 3.71 2dj4A14 SER 32 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.84 2dj4A14 PHE 33 H -0.32 0.33 0.24 -0.55 8.34 8.04 2dj4A14 PHE 33 HA -0.00 0.13 0.86 -0.75 4.62 4.85 2dj4A14 PHE 33 HB2 -0.03 0.03 -0.17 -0.04 3.15 2.93 2dj4A14 PHE 33 HB3 -0.00 -0.19 -0.21 -0.04 3.06 2.62 2dj4A14 PHE 33 HD2 0.01 -0.08 -0.31 -0.04 7.28 6.86 2dj4A14 PHE 33 HE2 0.01 0.05 -0.18 -0.04 7.38 7.22 2dj4A14 PHE 33 HZ -0.08 0.02 -0.15 -0.04 7.32 7.07 2dj4A14 THR 34 H 0.18 0.54 0.20 -0.55 8.28 8.65 2dj4A14 THR 34 HA -0.05 0.17 1.00 -0.75 4.39 4.76 2dj4A14 THR 34 HB 0.04 0.14 0.23 -0.04 4.32 4.69 2dj4A14 THR 34 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 2dj4A14 VAL 35 H 0.00 0.41 0.24 -0.55 8.24 8.34 2dj4A14 VAL 35 HA 0.07 0.22 1.14 -0.75 4.13 4.81 2dj4A14 VAL 35 HB 0.06 -0.06 0.23 -0.04 2.12 2.30 2dj4A14 VAL 35 HG13 -0.01 0.07 -0.18 -0.04 0.97 0.81 2dj4A14 VAL 35 HG23 0.07 -0.00 -0.20 -0.04 0.95 0.77 2dj4A14 ASP 36 H 0.03 0.42 0.22 -0.55 8.40 8.52 2dj4A14 ASP 36 HA 0.05 0.12 0.93 -0.75 4.63 4.98 2dj4A14 ASP 36 HB2 0.02 -0.02 0.08 -0.04 2.71 2.75 2dj4A14 ASP 36 HB3 0.01 0.01 0.23 -0.04 2.70 2.91 2dj4A14 SER 37 H 0.08 0.32 0.22 -0.55 8.46 8.54 2dj4A14 SER 37 HA -0.15 0.17 0.89 -0.75 4.49 4.65 2dj4A14 SER 37 HB2 -0.48 0.01 0.06 -0.04 3.95 3.49 2dj4A14 SER 37 HB3 -0.23 0.04 -0.19 -0.04 3.93 3.50 2dj4A14 SER 38 H 0.02 0.18 0.05 -0.55 8.46 8.17 2dj4A14 SER 38 HA 0.06 0.18 0.53 -0.75 4.49 4.51 2dj4A14 SER 38 HB2 0.03 0.02 0.30 -0.04 3.95 4.26 2dj4A14 SER 38 HB3 0.02 -0.03 0.14 -0.04 3.93 4.01 2dj4A14 LYS 39 H -0.00 0.10 -0.17 -0.55 8.42 7.79 2dj4A14 LYS 39 HA 0.01 0.15 0.54 -0.75 4.32 4.27 2dj4A14 LYS 39 HB2 -0.01 0.17 0.02 -0.04 1.87 2.01 2dj4A14 LYS 39 HB3 0.00 0.01 0.09 -0.04 1.79 1.86 2dj4A14 LYS 39 HG2 0.01 -0.10 -0.04 -0.04 1.46 1.28 2dj4A14 LYS 39 HG3 0.00 0.03 0.02 -0.04 1.46 1.48 2dj4A14 LYS 39 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2dj4A14 LYS 39 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 2dj4A14 LYS 39 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2dj4A14 LYS 39 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 2dj4A14 ALA 40 H -0.02 0.05 -0.75 -0.55 8.40 7.13 2dj4A14 ALA 40 HA 0.00 0.21 0.64 -0.75 4.34 4.43 2dj4A14 ALA 40 HB3 -0.20 -0.00 -0.03 -0.04 1.41 1.14 2dj4A14 GLY 41 H 0.09 0.33 -0.14 -0.55 8.43 8.16 2dj4A14 GLY 41 HA2 0.07 0.08 0.22 -0.51 4.01 3.87 2dj4A14 GLY 41 HA3 0.11 0.11 0.93 -0.51 4.01 4.65 2dj4A14 LEU 42 H 0.07 0.20 0.06 -0.55 8.37 8.16 2dj4A14 LEU 42 HA 0.10 0.22 0.85 -0.75 4.35 4.76 2dj4A14 LEU 42 HB2 0.03 -0.02 0.17 -0.04 1.64 1.77 2dj4A14 LEU 42 HB3 0.04 0.02 -0.03 -0.04 1.64 1.63 2dj4A14 LEU 42 HG 0.01 0.00 0.01 -0.04 1.64 1.63 2dj4A14 LEU 42 HD13 0.03 0.03 -0.02 -0.04 0.93 0.93 2dj4A14 LEU 42 HD23 -0.00 -0.01 -0.21 -0.04 0.89 0.63 2dj4A14 ALA 43 H 0.07 0.04 -0.21 -0.55 8.40 7.76 2dj4A14 ALA 43 HA -0.20 0.13 0.54 -0.75 4.34 4.06 2dj4A14 ALA 43 HB3 -0.49 0.00 -0.06 -0.04 1.41 0.82 2dj4A14 PRO 44 HA -0.13 0.10 0.38 -0.51 4.44 4.28 2dj4A14 PRO 44 HB2 -0.10 0.04 -0.04 -0.04 2.28 2.14 2dj4A14 PRO 44 HB3 -0.08 0.07 0.09 -0.04 2.02 2.06 2dj4A14 PRO 44 HG2 -0.17 -0.16 0.02 -0.04 2.03 1.68 2dj4A14 PRO 44 HG3 -0.10 0.09 0.05 -0.04 2.03 2.03 2dj4A14 PRO 44 HD2 -0.28 0.02 0.22 -0.04 3.68 3.60 2dj4A14 PRO 44 HD3 -0.15 0.23 0.21 -0.04 3.65 3.90 2dj4A14 LEU 45 H -0.08 0.17 0.13 -0.55 8.37 8.05 2dj4A14 LEU 45 HA 0.13 0.30 1.02 -0.75 4.35 5.06 2dj4A14 LEU 45 HB2 0.03 0.05 -0.11 -0.04 1.64 1.57 2dj4A14 LEU 45 HB3 -0.13 -0.07 0.03 -0.04 1.64 1.43 2dj4A14 LEU 45 HG 0.04 0.06 -0.30 -0.04 1.64 1.41 2dj4A14 LEU 45 HD13 0.10 0.03 -0.05 -0.04 0.93 0.97 2dj4A14 LEU 45 HD23 -0.04 -0.03 -0.15 -0.04 0.89 0.63 2dj4A14 GLU 46 H 0.07 0.63 0.24 -0.55 8.60 8.99 2dj4A14 GLU 46 HA 0.02 0.20 0.94 -0.75 4.29 4.70 2dj4A14 GLU 46 HB2 0.01 -0.06 -0.16 -0.04 2.09 1.84 2dj4A14 GLU 46 HB3 0.04 -0.11 -0.06 -0.04 1.99 1.82 2dj4A14 GLU 46 HG2 0.02 0.08 -0.12 -0.04 2.34 2.29 2dj4A14 GLU 46 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 2dj4A14 VAL 47 H 0.03 0.22 0.15 -0.55 8.24 8.09 2dj4A14 VAL 47 HA 0.06 0.37 0.98 -0.75 4.13 4.80 2dj4A14 VAL 47 HB 0.05 -0.05 -0.08 -0.04 2.12 2.00 2dj4A14 VAL 47 HG13 0.08 0.01 -0.15 -0.04 0.97 0.88 2dj4A14 VAL 47 HG23 0.08 0.03 -0.43 -0.04 0.95 0.59 2dj4A14 ARG 48 H 0.04 0.55 0.21 -0.55 8.46 8.71 2dj4A14 ARG 48 HA 0.02 0.11 0.66 -0.75 4.34 4.37 2dj4A14 ARG 48 HB2 0.02 -0.06 -0.08 -0.04 1.90 1.75 2dj4A14 ARG 48 HB3 0.01 0.03 -0.08 -0.04 1.80 1.73 2dj4A14 ARG 48 HG2 0.02 0.06 0.11 -0.04 1.67 1.82 2dj4A14 ARG 48 HG3 0.02 -0.04 -0.40 -0.04 1.67 1.21 2dj4A14 ARG 48 HD2 0.01 -0.05 -0.14 -0.04 3.22 3.00 2dj4A14 ARG 48 HD3 0.01 0.02 -0.08 -0.04 3.22 3.12 2dj4A14 VAL 49 H 0.01 0.28 0.18 -0.55 8.24 8.16 2dj4A14 VAL 49 HA -0.02 0.36 1.17 -0.75 4.13 4.89 2dj4A14 VAL 49 HB 0.04 0.05 0.13 -0.04 2.12 2.30 2dj4A14 VAL 49 HG13 0.13 -0.00 -0.15 -0.04 0.97 0.90 2dj4A14 VAL 49 HG23 -0.16 0.02 -0.22 -0.04 0.95 0.55 2dj4A14 LEU 50 H -0.03 0.77 0.42 -0.55 8.37 8.99 2dj4A14 LEU 50 HA -0.09 0.34 1.13 -0.75 4.35 4.98 2dj4A14 LEU 50 HB2 -0.06 -0.02 0.17 -0.04 1.64 1.69 2dj4A14 LEU 50 HB3 -0.09 0.08 0.02 -0.04 1.64 1.61 2dj4A14 LEU 50 HG -0.03 -0.02 -0.07 -0.04 1.64 1.47 2dj4A14 LEU 50 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.82 2dj4A14 LEU 50 HD23 -0.01 0.04 -0.40 -0.04 0.89 0.48 2dj4A14 GLY 51 H -0.23 0.62 0.28 -0.55 8.43 8.55 2dj4A14 GLY 51 HA2 -1.65 0.16 0.45 -0.51 4.01 2.45 2dj4A14 GLY 51 HA3 -0.54 -0.16 0.41 -0.51 4.01 3.21 2dj4A14 PRO 52 HA -0.10 0.27 0.47 -0.51 4.44 4.57 2dj4A14 PRO 52 HB2 -0.02 0.02 0.00 -0.04 2.28 2.24 2dj4A14 PRO 52 HB3 -0.01 0.09 0.10 -0.04 2.02 2.17 2dj4A14 PRO 52 HG2 -0.02 -0.07 0.11 -0.04 2.03 2.00 2dj4A14 PRO 52 HG3 0.07 0.15 0.06 -0.04 2.03 2.27 2dj4A14 PRO 52 HD2 -0.26 -0.03 0.18 -0.04 3.68 3.52 2dj4A14 PRO 52 HD3 -0.41 0.22 -0.05 -0.04 3.65 3.37 2dj4A14 ARG 53 H -0.09 0.02 -0.04 -0.55 8.46 7.80 2dj4A14 ARG 53 HA -0.03 0.20 0.63 -0.75 4.34 4.38 2dj4A14 ARG 53 HB2 -0.03 -0.04 -0.06 -0.04 1.90 1.73 2dj4A14 ARG 53 HB3 -0.02 0.05 0.05 -0.04 1.80 1.84 2dj4A14 ARG 53 HG2 -0.00 0.04 0.00 -0.04 1.67 1.66 2dj4A14 ARG 53 HG3 -0.01 0.00 -0.04 -0.04 1.67 1.57 2dj4A14 ARG 53 HD2 0.01 0.07 0.04 -0.04 3.22 3.30 2dj4A14 ARG 53 HD3 -0.04 -0.16 0.08 -0.04 3.22 3.06 2dj4A14 GLY 54 H -0.10 -0.26 -0.20 -0.55 8.43 7.32 2dj4A14 GLY 54 HA2 -0.07 0.14 0.15 -0.51 4.01 3.72 2dj4A14 GLY 54 HA3 -0.04 0.22 0.81 -0.51 4.01 4.49 2dj4A14 LEU 55 H -0.11 -0.20 0.14 -0.55 8.37 7.65 2dj4A14 LEU 55 HA -0.02 0.18 0.62 -0.75 4.35 4.38 2dj4A14 LEU 55 HB2 -0.01 0.04 0.07 -0.04 1.64 1.70 2dj4A14 LEU 55 HB3 -0.07 -0.11 0.15 -0.04 1.64 1.57 2dj4A14 LEU 55 HG 0.04 0.04 -0.44 -0.04 1.64 1.24 2dj4A14 LEU 55 HD13 0.03 0.04 0.02 -0.04 0.93 0.98 2dj4A14 LEU 55 HD23 0.14 -0.00 -0.04 -0.04 0.89 0.94 2dj4A14 VAL 56 H 0.00 0.16 0.17 -0.55 8.24 8.02 2dj4A14 VAL 56 HA -0.00 0.35 1.07 -0.75 4.13 4.79 2dj4A14 VAL 56 HB 0.01 -0.05 0.22 -0.04 2.12 2.25 2dj4A14 VAL 56 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 2dj4A14 VAL 56 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.80 2dj4A14 GLU 57 H 0.05 0.42 0.17 -0.55 8.60 8.69 2dj4A14 GLU 57 HA 0.07 0.14 0.84 -0.75 4.29 4.59 2dj4A14 GLU 57 HB2 0.15 -0.03 0.05 -0.04 2.09 2.22 2dj4A14 GLU 57 HB3 0.14 0.13 0.04 -0.04 1.99 2.26 2dj4A14 GLU 57 HG2 0.13 0.04 0.03 -0.04 2.34 2.51 2dj4A14 GLU 57 HG3 0.23 -0.08 -0.13 -0.04 2.34 2.32 2dj4A14 PRO 58 HA 0.04 0.07 0.45 -0.51 4.44 4.49 2dj4A14 PRO 58 HB2 0.05 0.07 0.05 -0.04 2.28 2.42 2dj4A14 PRO 58 HB3 0.04 0.02 0.15 -0.04 2.02 2.19 2dj4A14 PRO 58 HG2 0.07 0.01 0.05 -0.04 2.03 2.12 2dj4A14 PRO 58 HG3 0.04 0.03 0.10 -0.04 2.03 2.17 2dj4A14 PRO 58 HD2 0.08 0.06 0.28 -0.04 3.68 4.05 2dj4A14 PRO 58 HD3 0.05 0.19 0.27 -0.04 3.65 4.12 2dj4A14 VAL 59 H 0.04 0.18 0.22 -0.55 8.24 8.14 2dj4A14 VAL 59 HA 0.10 0.23 0.76 -0.75 4.13 4.47 2dj4A14 VAL 59 HB 0.06 -0.01 -0.02 -0.04 2.12 2.11 2dj4A14 VAL 59 HG13 0.03 0.04 -0.29 -0.04 0.97 0.71 2dj4A14 VAL 59 HG23 0.03 0.01 -0.11 -0.04 0.95 0.85 2dj4A14 ASN 60 H 0.06 0.24 0.17 -0.55 8.53 8.45 2dj4A14 ASN 60 HA 0.02 0.17 1.00 -0.75 4.76 5.20 2dj4A14 ASN 60 HB2 0.02 0.06 -0.00 -0.04 2.88 2.92 2dj4A14 ASN 60 HB3 0.02 -0.00 0.25 -0.04 2.79 3.01 2dj4A14 ASN 60 HD21 -0.01 0.01 -0.11 -0.04 7.03 6.88 2dj4A14 ASN 60 HD22 0.00 0.04 -0.01 -0.04 7.74 7.73 2dj4A14 VAL 61 H 0.01 0.21 0.13 -0.55 8.24 8.04 2dj4A14 VAL 61 HA -0.00 0.26 0.95 -0.75 4.13 4.58 2dj4A14 VAL 61 HB 0.02 -0.02 0.15 -0.04 2.12 2.23 2dj4A14 VAL 61 HG13 0.06 0.01 -0.08 -0.04 0.97 0.91 2dj4A14 VAL 61 HG23 0.02 -0.01 -0.28 -0.04 0.95 0.64 2dj4A14 VAL 62 H 0.00 0.56 0.16 -0.55 8.24 8.41 2dj4A14 VAL 62 HA 0.01 0.14 0.91 -0.75 4.13 4.44 2dj4A14 VAL 62 HB -0.03 -0.05 0.10 -0.04 2.12 2.10 2dj4A14 VAL 62 HG13 -0.03 0.05 -0.09 -0.04 0.97 0.86 2dj4A14 VAL 62 HG23 -0.01 0.06 -0.25 -0.04 0.95 0.71 2dj4A14 ASP 63 H -0.00 0.18 0.14 -0.55 8.40 8.17 2dj4A14 ASP 63 HA -0.35 0.09 0.75 -0.75 4.63 4.36 2dj4A14 ASP 63 HB2 -0.05 0.04 0.12 -0.04 2.71 2.77 2dj4A14 ASP 63 HB3 -0.08 0.04 0.10 -0.04 2.70 2.72 2dj4A14 ASN 64 H -0.27 0.50 0.35 -0.55 8.53 8.56 2dj4A14 ASN 64 HA -0.08 0.19 0.57 -0.75 4.76 4.69 2dj4A14 ASN 64 HB2 -0.10 -0.24 0.20 -0.04 2.88 2.70 2dj4A14 ASN 64 HB3 -0.06 0.05 0.05 -0.04 2.79 2.79 2dj4A14 ASN 64 HD21 -0.04 0.02 -0.05 -0.04 7.03 6.92 2dj4A14 ASN 64 HD22 -0.04 0.03 -0.01 -0.04 7.74 7.68 2dj4A14 GLY 65 H -0.15 0.03 0.10 -0.55 8.43 7.87 2dj4A14 GLY 65 HA2 -0.06 0.07 0.28 -0.51 4.01 3.79 2dj4A14 GLY 65 HA3 -0.05 0.30 0.87 -0.51 4.01 4.62 2dj4A14 ASP 66 H -0.06 -0.05 -0.09 -0.55 8.40 7.65 2dj4A14 ASP 66 HA -0.02 0.25 0.74 -0.75 4.63 4.85 2dj4A14 ASP 66 HB2 -0.03 -0.11 0.05 -0.04 2.71 2.58 2dj4A14 ASP 66 HB3 -0.01 0.06 0.00 -0.04 2.70 2.71 2dj4A14 GLY 67 H -0.05 -0.24 0.17 -0.55 8.43 7.76 2dj4A14 GLY 67 HA2 0.01 0.14 0.26 -0.51 4.01 3.92 2dj4A14 GLY 67 HA3 0.01 0.16 0.63 -0.51 4.01 4.30 2dj4A14 THR 68 H -0.11 -0.12 0.31 -0.55 8.28 7.82 2dj4A14 THR 68 HA 0.14 0.33 0.90 -0.75 4.39 5.00 2dj4A14 THR 68 HB 0.02 -0.05 0.00 -0.04 4.32 4.26 2dj4A14 THR 68 HG23 0.01 0.01 -0.23 -0.04 1.22 0.97 2dj4A14 HIS 69 H 0.12 0.30 0.29 -0.55 8.41 8.58 2dj4A14 HIS 69 HA -0.03 0.08 0.92 -0.75 4.63 4.85 2dj4A14 HIS 69 HB2 -0.02 0.02 0.06 -0.04 3.26 3.28 2dj4A14 HIS 69 HB3 -0.02 0.04 -0.10 -0.04 3.20 3.07 2dj4A14 HIS 69 HD2 0.02 -0.02 -0.10 -0.04 6.97 6.82 2dj4A14 HIS 69 HE1 0.08 0.06 -0.18 -0.04 7.75 7.66 2dj4A14 THR 70 H -0.04 0.64 0.32 -0.55 8.28 8.65 2dj4A14 THR 70 HA -0.17 0.25 0.83 -0.75 4.39 4.55 2dj4A14 THR 70 HB -0.07 0.04 0.15 -0.04 4.32 4.40 2dj4A14 THR 70 HG23 -0.10 0.00 -0.15 -0.04 1.22 0.93 2dj4A14 VAL 71 H -0.49 0.30 0.22 -0.55 8.24 7.72 2dj4A14 VAL 71 HA -0.16 0.38 0.96 -0.75 4.13 4.56 2dj4A14 VAL 71 HB -1.74 -0.12 0.10 -0.04 2.12 0.32 2dj4A14 VAL 71 HG13 0.09 0.05 -0.12 -0.04 0.97 0.94 2dj4A14 VAL 71 HG23 -0.22 0.05 -0.22 -0.04 0.95 0.51 2dj4A14 THR 72 H -0.04 0.13 0.08 -0.55 8.28 7.90 2dj4A14 THR 72 HA 0.02 0.26 0.92 -0.75 4.39 4.83 2dj4A14 THR 72 HB -0.01 0.05 -0.04 -0.04 4.32 4.28 2dj4A14 THR 72 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.03 2dj4A14 TYR 73 H -0.04 0.75 0.43 -0.55 8.29 8.88 2dj4A14 TYR 73 HA 0.03 0.08 0.50 -0.75 4.56 4.41 2dj4A14 TYR 73 HB2 0.06 0.10 0.09 -0.04 3.06 3.27 2dj4A14 TYR 73 HB3 0.10 -0.03 -0.38 -0.04 2.98 2.62 2dj4A14 TYR 73 HD2 0.15 -0.02 -0.27 -0.04 7.15 6.97 2dj4A14 TYR 73 HE2 -0.01 -0.06 -0.22 -0.04 6.85 6.51 2dj4A14 THR 74 H 0.22 0.23 0.07 -0.55 8.28 8.24 2dj4A14 THR 74 HA -0.26 0.39 0.82 -0.75 4.39 4.58 2dj4A14 THR 74 HB -0.00 -0.06 -0.01 -0.04 4.32 4.21 2dj4A14 THR 74 HG23 -0.06 0.01 -0.39 -0.04 1.22 0.73 2dj4A14 PRO 75 HA -0.07 0.02 0.45 -0.51 4.44 4.33 2dj4A14 PRO 75 HB2 -0.37 0.21 0.07 -0.04 2.28 2.14 2dj4A14 PRO 75 HB3 -0.29 0.04 0.05 -0.04 2.02 1.79 2dj4A14 PRO 75 HG2 -0.14 -0.05 0.18 -0.04 2.03 1.98 2dj4A14 PRO 75 HG3 -0.09 0.07 -0.02 -0.04 2.03 1.94 2dj4A14 PRO 75 HD2 -0.20 0.31 0.29 -0.04 3.68 4.05 2dj4A14 PRO 75 HD3 -0.25 0.12 0.07 -0.04 3.65 3.55 2dj4A14 SER 76 H 0.05 0.23 0.30 -0.55 8.46 8.49 2dj4A14 SER 76 HA 0.01 0.03 0.35 -0.75 4.49 4.13 2dj4A14 SER 76 HB2 0.07 0.05 0.18 -0.04 3.95 4.21 2dj4A14 SER 76 HB3 0.12 -0.08 0.12 -0.04 3.93 4.05 2dj4A14 GLN 77 H 0.05 0.05 -0.21 -0.55 8.47 7.81 2dj4A14 GLN 77 HA -0.01 0.18 0.89 -0.75 4.36 4.66 2dj4A14 GLN 77 HB2 0.06 -0.03 0.15 -0.04 2.15 2.28 2dj4A14 GLN 77 HB3 0.05 0.01 -0.06 -0.04 2.02 1.98 2dj4A14 GLN 77 HG2 0.23 -0.13 -0.02 -0.04 2.40 2.45 2dj4A14 GLN 77 HG3 0.20 0.21 -0.12 -0.04 2.39 2.65 2dj4A14 GLN 77 HE21 0.10 0.03 -0.00 -0.04 6.97 7.05 2dj4A14 GLN 77 HE22 0.05 -0.02 -0.00 -0.04 7.69 7.68 2dj4A14 GLU 78 H 0.01 0.06 0.10 -0.55 8.60 8.22 2dj4A14 GLU 78 HA -0.07 0.15 0.47 -0.75 4.29 4.09 2dj4A14 GLU 78 HB2 -0.00 0.21 -0.20 -0.04 2.09 2.06 2dj4A14 GLU 78 HB3 -0.04 -0.07 -0.30 -0.04 1.99 1.54 2dj4A14 GLU 78 HG2 0.04 0.03 -0.21 -0.04 2.34 2.15 2dj4A14 GLU 78 HG3 0.02 0.03 -0.04 -0.04 2.34 2.30 2dj4A14 GLY 79 H 0.04 0.49 0.19 -0.55 8.43 8.61 2dj4A14 GLY 79 HA2 0.08 0.03 0.35 -0.51 4.01 3.96 2dj4A14 GLY 79 HA3 0.16 0.16 0.86 -0.51 4.01 4.68 2dj4A14 PRO 80 HA 0.09 0.04 0.45 -0.51 4.44 4.51 2dj4A14 PRO 80 HB2 0.03 0.07 0.10 -0.04 2.28 2.43 2dj4A14 PRO 80 HB3 0.04 0.01 0.10 -0.04 2.02 2.12 2dj4A14 PRO 80 HG2 0.01 0.02 0.17 -0.04 2.03 2.20 2dj4A14 PRO 80 HG3 0.02 0.04 0.11 -0.04 2.03 2.16 2dj4A14 PRO 80 HD2 0.07 0.08 0.22 -0.04 3.68 4.01 2dj4A14 PRO 80 HD3 0.05 0.11 0.19 -0.04 3.65 3.97 2dj4A14 TYR 81 H 0.25 0.49 0.49 -0.55 8.29 8.97 2dj4A14 TYR 81 HA -0.00 0.18 0.74 -0.75 4.56 4.73 2dj4A14 TYR 81 HB2 0.01 0.20 0.23 -0.04 3.06 3.46 2dj4A14 TYR 81 HB3 -0.03 -0.06 -0.04 -0.04 2.98 2.81 2dj4A14 TYR 81 HD2 0.00 0.03 -0.32 -0.04 7.15 6.82 2dj4A14 TYR 81 HE2 0.02 0.00 -0.22 -0.04 6.85 6.61 2dj4A14 MET 82 H -0.03 0.66 0.37 -0.55 8.47 8.93 2dj4A14 MET 82 HA 0.04 0.33 1.17 -0.75 4.52 5.30 2dj4A14 MET 82 HB2 -0.01 0.03 -0.05 -0.04 2.15 2.09 2dj4A14 MET 82 HB3 -0.03 0.01 0.18 -0.04 2.03 2.15 2dj4A14 MET 82 HG2 0.02 0.05 -0.08 -0.04 2.63 2.58 2dj4A14 MET 82 HG3 -0.01 -0.00 -0.08 -0.04 2.56 2.42 2dj4A14 MET 82 HE3 -0.01 0.01 -0.07 -0.04 2.10 1.98 2dj4A14 VAL 83 H 0.06 0.75 0.28 -0.55 8.24 8.78 2dj4A14 VAL 83 HA -0.02 0.37 1.16 -0.75 4.13 4.89 2dj4A14 VAL 83 HB -0.06 -0.03 0.12 -0.04 2.12 2.11 2dj4A14 VAL 83 HG13 -0.14 -0.00 -0.17 -0.04 0.97 0.62 2dj4A14 VAL 83 HG23 -0.23 0.01 -0.24 -0.04 0.95 0.44 2dj4A14 SER 84 H 0.03 0.61 0.24 -0.55 8.46 8.81 2dj4A14 SER 84 HA 0.11 -0.04 0.65 -0.75 4.49 4.45 2dj4A14 SER 84 HB2 0.02 0.02 0.02 -0.04 3.95 3.98 2dj4A14 SER 84 HB3 0.03 -0.00 0.05 -0.04 3.93 3.97 2dj4A14 VAL 85 H 0.15 0.17 0.19 -0.55 8.24 8.20 2dj4A14 VAL 85 HA 0.10 0.34 0.94 -0.75 4.13 4.76 2dj4A14 VAL 85 HB 0.33 -0.04 0.02 -0.04 2.12 2.38 2dj4A14 VAL 85 HG13 0.12 0.02 -0.03 -0.04 0.97 1.04 2dj4A14 VAL 85 HG23 0.09 0.05 -0.28 -0.04 0.95 0.78 2dj4A14 LYS 86 H 0.09 0.47 0.21 -0.55 8.42 8.63 2dj4A14 LYS 86 HA 0.09 0.17 0.88 -0.75 4.32 4.71 2dj4A14 LYS 86 HB2 0.05 0.04 -0.22 -0.04 1.87 1.70 2dj4A14 LYS 86 HB3 0.04 -0.05 -0.14 -0.04 1.79 1.60 2dj4A14 LYS 86 HG2 0.04 -0.29 -0.25 -0.04 1.46 0.92 2dj4A14 LYS 86 HG3 0.04 0.09 -0.34 -0.04 1.46 1.21 2dj4A14 LYS 86 HD2 0.02 0.06 -0.18 -0.04 1.69 1.55 2dj4A14 LYS 86 HD3 0.01 -0.03 -0.15 -0.04 1.68 1.47 2dj4A14 LYS 86 HE2 0.01 -0.08 -0.63 -0.04 2.99 2.25 2dj4A14 LYS 86 HE3 0.02 0.02 -0.19 -0.04 2.99 2.79 2dj4A14 TYR 87 H 0.11 0.22 -0.07 -0.55 8.29 8.01 2dj4A14 TYR 87 HA -0.01 0.28 0.72 -0.75 4.56 4.79 2dj4A14 TYR 87 HB2 0.01 0.01 -0.25 -0.04 3.06 2.79 2dj4A14 TYR 87 HB3 0.01 0.01 0.15 -0.04 2.98 3.11 2dj4A14 TYR 87 HD2 -0.03 -0.06 -0.06 -0.04 7.15 6.95 2dj4A14 TYR 87 HE2 -0.08 -0.10 -0.30 -0.04 6.85 6.33 2dj4A14 ALA 88 H -0.23 0.26 0.02 -0.55 8.40 7.90 2dj4A14 ALA 88 HA -0.14 0.03 0.31 -0.75 4.34 3.79 2dj4A14 ALA 88 HB3 -0.13 0.03 0.02 -0.04 1.41 1.29 2dj4A14 ASP 89 H -0.03 0.01 -0.17 -0.55 8.40 7.66 2dj4A14 ASP 89 HA -0.00 -0.02 0.19 -0.75 4.63 4.04 2dj4A14 ASP 89 HB2 -0.02 0.23 -0.30 -0.04 2.71 2.58 2dj4A14 ASP 89 HB3 -0.00 0.01 0.23 -0.04 2.70 2.89 2dj4A14 GLU 90 H 0.03 -0.10 -0.60 -0.55 8.60 7.38 2dj4A14 GLU 90 HA 0.02 0.13 0.72 -0.75 4.29 4.41 2dj4A14 GLU 90 HB2 0.07 0.18 0.06 -0.04 2.09 2.36 2dj4A14 GLU 90 HB3 0.04 0.00 -0.06 -0.04 1.99 1.93 2dj4A14 GLU 90 HG2 0.02 0.12 -0.76 -0.04 2.34 1.68 2dj4A14 GLU 90 HG3 0.03 -0.01 -0.09 -0.04 2.34 2.23 2dj4A14 GLU 91 H 0.02 0.16 0.00 -0.55 8.60 8.24 2dj4A14 GLU 91 HA 0.05 -0.03 0.51 -0.75 4.29 4.06 2dj4A14 GLU 91 HB2 0.01 -0.04 0.14 -0.04 2.09 2.15 2dj4A14 GLU 91 HB3 -0.00 0.22 -0.00 -0.04 1.99 2.16 2dj4A14 GLU 91 HG2 0.02 0.04 -0.07 -0.04 2.34 2.28 2dj4A14 GLU 91 HG3 0.02 -0.14 -0.06 -0.04 2.34 2.12 2dj4A14 ILE 92 H 0.07 0.09 0.34 -0.55 8.25 8.20 2dj4A14 ILE 92 HA 0.03 0.19 0.40 -0.75 4.18 4.04 2dj4A14 ILE 92 HB 0.04 0.10 0.17 -0.04 1.89 2.16 2dj4A14 ILE 92 HG12 0.13 0.21 0.08 -0.04 1.49 1.86 2dj4A14 ILE 92 HG13 0.02 -0.35 -0.07 -0.04 1.21 0.77 2dj4A14 ILE 92 HG23 0.06 0.01 0.05 -0.04 0.93 1.01 2dj4A14 ILE 92 HD13 0.33 0.04 -0.17 -0.04 0.88 1.04 2dj4A14 PRO 93 HA -0.04 0.14 0.45 -0.51 4.44 4.48 2dj4A14 PRO 93 HB2 -0.03 0.01 0.13 -0.04 2.28 2.35 2dj4A14 PRO 93 HB3 -0.02 -0.00 0.15 -0.04 2.02 2.11 2dj4A14 PRO 93 HG2 -0.01 0.06 0.04 -0.04 2.03 2.08 2dj4A14 PRO 93 HG3 -0.01 -0.02 0.15 -0.04 2.03 2.11 2dj4A14 PRO 93 HD2 0.00 0.22 0.34 -0.04 3.68 4.20 2dj4A14 PRO 93 HD3 0.00 0.09 0.11 -0.04 3.65 3.81 2dj4A14 ARG 94 H -0.06 -0.03 -0.83 -0.55 8.46 6.99 2dj4A14 ARG 94 HA -0.23 0.20 0.86 -0.75 4.34 4.42 2dj4A14 ARG 94 HB2 0.12 -0.00 -0.02 -0.04 1.90 1.96 2dj4A14 ARG 94 HB3 -0.08 -0.03 0.10 -0.04 1.80 1.75 2dj4A14 ARG 94 HG2 -0.01 0.02 -0.02 -0.04 1.67 1.62 2dj4A14 ARG 94 HG3 -0.00 -0.02 -0.24 -0.04 1.67 1.37 2dj4A14 ARG 94 HD2 0.08 0.14 0.01 -0.04 3.22 3.42 2dj4A14 ARG 94 HD3 0.20 -0.08 0.05 -0.04 3.22 3.36 2dj4A14 SER 95 H -0.18 0.38 -0.12 -0.55 8.46 7.98 2dj4A14 SER 95 HA -0.66 0.17 0.68 -0.75 4.49 3.93 2dj4A14 SER 95 HB2 0.20 -0.05 0.10 -0.04 3.95 4.17 2dj4A14 SER 95 HB3 0.02 0.08 0.16 -0.04 3.93 4.15 2dj4A14 PRO 96 HA 0.00 -0.05 0.37 -0.51 4.44 4.26 2dj4A14 PRO 96 HB2 -0.01 0.06 -0.11 -0.04 2.28 2.18 2dj4A14 PRO 96 HB3 -0.00 -0.05 0.01 -0.04 2.02 1.94 2dj4A14 PRO 96 HG2 -0.06 0.04 -0.10 -0.04 2.03 1.87 2dj4A14 PRO 96 HG3 -0.03 0.01 -0.00 -0.04 2.03 1.96 2dj4A14 PRO 96 HD2 -0.08 0.14 0.23 -0.04 3.68 3.92 2dj4A14 PRO 96 HD3 -0.05 0.04 0.16 -0.04 3.65 3.76 2dj4A14 PHE 97 H 0.16 0.21 0.00 -0.55 8.34 8.16 2dj4A14 PHE 97 HA -0.04 0.27 1.02 -0.75 4.62 5.11 2dj4A14 PHE 97 HB2 -0.10 0.05 0.20 -0.04 3.15 3.26 2dj4A14 PHE 97 HB3 -0.09 0.02 -0.01 -0.04 3.06 2.94 2dj4A14 PHE 97 HD2 -0.05 0.06 0.04 -0.04 7.28 7.29 2dj4A14 PHE 97 HE2 -0.02 -0.09 -0.09 -0.04 7.38 7.14 2dj4A14 PHE 97 HZ -0.02 -0.10 -0.15 -0.04 7.32 7.02 2dj4A14 LYS 98 H 0.06 0.21 0.14 -0.55 8.42 8.29 2dj4A14 LYS 98 HA 0.04 0.21 0.91 -0.75 4.32 4.72 2dj4A14 LYS 98 HB2 0.02 -0.01 0.18 -0.04 1.87 2.02 2dj4A14 LYS 98 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.76 2dj4A14 LYS 98 HG2 -0.00 0.03 -0.09 -0.04 1.46 1.36 2dj4A14 LYS 98 HG3 -0.02 -0.02 -0.21 -0.04 1.46 1.17 2dj4A14 LYS 98 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 2dj4A14 LYS 98 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 2dj4A14 LYS 98 HE2 -0.03 0.02 -0.09 -0.04 2.99 2.85 2dj4A14 LYS 98 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.87 2dj4A14 VAL 99 H 0.06 0.78 0.27 -0.55 8.24 8.79 2dj4A14 VAL 99 HA 0.03 0.23 0.96 -0.75 4.13 4.59 2dj4A14 VAL 99 HB 0.04 -0.09 0.03 -0.04 2.12 2.06 2dj4A14 VAL 99 HG13 0.05 0.04 -0.19 -0.04 0.97 0.83 2dj4A14 VAL 99 HG23 -0.05 0.00 -0.25 -0.04 0.95 0.61 2dj4A14 LYS 100 H 0.03 0.21 0.07 -0.55 8.42 8.17 2dj4A14 LYS 100 HA 0.07 -0.00 0.66 -0.75 4.32 4.30 2dj4A14 LYS 100 HB2 0.03 -0.04 0.06 -0.04 1.87 1.88 2dj4A14 LYS 100 HB3 0.02 0.02 0.21 -0.04 1.79 2.01 2dj4A14 LYS 100 HG2 0.02 0.12 -0.28 -0.04 1.46 1.28 2dj4A14 LYS 100 HG3 0.04 -0.07 -0.11 -0.04 1.46 1.28 2dj4A14 LYS 100 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 2dj4A14 LYS 100 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 2dj4A14 LYS 100 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2dj4A14 LYS 100 HE3 0.02 0.04 -0.04 -0.04 2.99 2.97 2dj4A14 VAL 101 H 0.05 0.57 0.39 -0.55 8.24 8.71 2dj4A14 VAL 101 HA -0.03 0.11 0.37 -0.75 4.13 3.82 2dj4A14 VAL 101 HB -0.11 -0.20 0.21 -0.04 2.12 1.98 2dj4A14 VAL 101 HG13 -0.14 0.03 -0.35 -0.04 0.97 0.48 2dj4A14 VAL 101 HG23 -0.33 0.03 0.01 -0.04 0.95 0.62 2dj4A14 LEU 102 H -0.04 0.55 0.17 -0.55 8.37 8.51 2dj4A14 LEU 102 HA -0.01 0.13 0.95 -0.75 4.35 4.67 2dj4A14 LEU 102 HB2 -0.03 0.23 0.13 -0.04 1.64 1.93 2dj4A14 LEU 102 HB3 -0.02 0.01 0.04 -0.04 1.64 1.63 2dj4A14 LEU 102 HG -0.01 0.17 -0.08 -0.04 1.64 1.69 2dj4A14 LEU 102 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.85 2dj4A14 LEU 102 HD23 0.00 -0.03 0.02 -0.04 0.89 0.84 2dj4A14 PRO 103 HA -0.09 -0.04 0.53 -0.51 4.44 4.33 2dj4A14 PRO 103 HB2 0.01 -0.02 0.13 -0.04 2.28 2.36 2dj4A14 PRO 103 HB3 0.01 -0.01 0.16 -0.04 2.02 2.13 2dj4A14 PRO 103 HG2 0.02 0.27 0.25 -0.04 2.03 2.52 2dj4A14 PRO 103 HG3 0.03 -0.01 0.14 -0.04 2.03 2.15 2dj4A14 PRO 103 HD2 -0.00 0.13 0.25 -0.04 3.68 4.02 2dj4A14 PRO 103 HD3 0.00 0.12 0.23 -0.04 3.65 3.96 2dj4A14 THR 104 H -0.26 0.13 0.25 -0.55 8.28 7.86 2dj4A14 THR 104 HA -0.17 0.06 0.29 -0.75 4.39 3.82 2dj4A14 THR 104 HB -0.79 -0.09 0.06 -0.04 4.32 3.46 2dj4A14 THR 104 HG23 -0.19 -0.01 -0.04 -0.04 1.22 0.94 2dj4A14 TYR 105 H -0.34 -0.14 -0.87 -0.55 8.29 6.39 2dj4A14 TYR 105 HA -0.00 0.13 0.79 -0.75 4.56 4.72 2dj4A14 TYR 105 HB2 -0.00 -0.02 -0.03 -0.04 3.06 2.97 2dj4A14 TYR 105 HB3 -0.00 -0.02 0.01 -0.04 2.98 2.92 2dj4A14 TYR 105 HD2 -0.00 0.04 -0.08 -0.04 7.15 7.06 2dj4A14 TYR 105 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.79 2dj4A14 ASP 106 H 0.12 0.18 0.06 -0.55 8.40 8.21 2dj4A14 ASP 106 HA 0.06 0.03 0.54 -0.75 4.63 4.51 2dj4A14 ASP 106 HB2 0.02 0.25 -0.38 -0.04 2.71 2.57 2dj4A14 ASP 106 HB3 0.03 -0.04 0.06 -0.04 2.70 2.70 2dj4A14 ALA 107 H 0.03 0.20 0.02 -0.55 8.40 8.11 2dj4A14 ALA 107 HA 0.02 0.22 0.83 -0.75 4.34 4.66 2dj4A14 ALA 107 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 2dj4A14 SER 108 H 0.02 0.17 -0.54 -0.55 8.46 7.56 2dj4A14 SER 108 HA 0.01 0.18 0.46 -0.75 4.49 4.39 2dj4A14 SER 108 HB2 0.01 0.03 0.03 -0.04 3.95 3.98 2dj4A14 SER 108 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.86