============================================================================= 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 0.742 -0.165 -3.229 -99.200 -91.000 HIS 69 0.900 6.048 9.020 -3.680 -99.200 -91.000 TYR 73 0.840 1.966 -6.558 -2.007 -99.200 -91.000 TYR 81 0.840 -0.539 -11.288 3.180 -99.200 -91.000 TYR 87 0.840 2.832 11.868 2.108 -99.200 -91.000 PHE 97 1.000 -4.505 2.016 2.009 -99.200 -91.000 TYR 105 0.840 -2.202 -24.585 -7.603 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj4A6 GLY 1 HA2 0.00 -0.08 0.16 -0.51 4.01 3.58 2dj4A6 GLY 1 HA3 0.00 -0.01 0.16 -0.51 4.01 3.66 2dj4A6 SER 2 H 0.00 0.03 0.07 -0.55 8.46 8.02 2dj4A6 SER 2 HA 0.00 0.13 0.58 -0.75 4.49 4.45 2dj4A6 SER 2 HB2 0.00 0.01 0.00 -0.04 3.95 3.93 2dj4A6 SER 2 HB3 0.00 -0.06 0.12 -0.04 3.93 3.95 2dj4A6 SER 3 H 0.01 0.08 0.15 -0.55 8.46 8.15 2dj4A6 SER 3 HA 0.01 0.15 0.51 -0.75 4.49 4.40 2dj4A6 SER 3 HB2 0.01 0.03 -0.02 -0.04 3.95 3.93 2dj4A6 SER 3 HB3 0.01 0.02 0.09 -0.04 3.93 4.00 2dj4A6 GLY 4 H 0.01 0.10 0.06 -0.55 8.43 8.05 2dj4A6 GLY 4 HA2 0.01 0.01 0.20 -0.51 4.01 3.72 2dj4A6 GLY 4 HA3 0.01 0.18 0.79 -0.51 4.01 4.47 2dj4A6 SER 5 H 0.01 0.18 0.15 -0.55 8.46 8.25 2dj4A6 SER 5 HA 0.01 0.19 0.95 -0.75 4.49 4.88 2dj4A6 SER 5 HB2 0.01 -0.00 0.05 -0.04 3.95 3.96 2dj4A6 SER 5 HB3 0.01 0.05 0.15 -0.04 3.93 4.09 2dj4A6 SER 6 H 0.01 0.15 0.18 -0.55 8.46 8.26 2dj4A6 SER 6 HA 0.02 0.25 0.90 -0.75 4.49 4.90 2dj4A6 SER 6 HB2 0.02 0.01 -0.09 -0.04 3.95 3.85 2dj4A6 SER 6 HB3 0.02 0.01 -0.01 -0.04 3.93 3.90 2dj4A6 GLY 7 H 0.02 0.26 0.05 -0.55 8.43 8.21 2dj4A6 GLY 7 HA2 0.02 0.01 0.36 -0.51 4.01 3.89 2dj4A6 GLY 7 HA3 0.01 0.12 0.67 -0.51 4.01 4.30 2dj4A6 VAL 8 H 0.02 0.09 -0.00 -0.55 8.24 7.80 2dj4A6 VAL 8 HA 0.02 0.06 0.43 -0.75 4.13 3.89 2dj4A6 VAL 8 HB 0.02 0.05 0.09 -0.04 2.12 2.24 2dj4A6 VAL 8 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 2dj4A6 VAL 8 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 2dj4A6 VAL 9 H 0.03 0.14 0.22 -0.55 8.24 8.07 2dj4A6 VAL 9 HA 0.07 0.37 1.09 -0.75 4.13 4.90 2dj4A6 VAL 9 HB 0.05 -0.02 0.14 -0.04 2.12 2.24 2dj4A6 VAL 9 HG13 0.13 -0.00 -0.13 -0.04 0.97 0.93 2dj4A6 VAL 9 HG23 0.04 -0.02 -0.11 -0.04 0.95 0.82 2dj4A6 ASP 10 H 0.08 0.84 0.27 -0.55 8.40 9.03 2dj4A6 ASP 10 HA 0.04 0.21 0.95 -0.75 4.63 5.08 2dj4A6 ASP 10 HB2 0.02 0.04 -0.10 -0.04 2.71 2.63 2dj4A6 ASP 10 HB3 0.01 0.02 0.22 -0.04 2.70 2.90 2dj4A6 PRO 11 HA -0.03 0.05 0.42 -0.51 4.44 4.36 2dj4A6 PRO 11 HB2 0.07 0.08 0.02 -0.04 2.28 2.41 2dj4A6 PRO 11 HB3 0.19 0.15 0.11 -0.04 2.02 2.44 2dj4A6 PRO 11 HG2 0.04 0.03 -0.04 -0.04 2.03 2.02 2dj4A6 PRO 11 HG3 0.07 0.10 0.01 -0.04 2.03 2.17 2dj4A6 PRO 11 HD2 0.04 0.12 0.19 -0.04 3.68 4.00 2dj4A6 PRO 11 HD3 0.09 0.16 -0.09 -0.04 3.65 3.76 2dj4A6 SER 12 H -0.00 0.06 -0.68 -0.55 8.46 7.29 2dj4A6 SER 12 HA -0.01 0.21 0.77 -0.75 4.49 4.70 2dj4A6 SER 12 HB2 -0.01 0.03 0.14 -0.04 3.95 4.08 2dj4A6 SER 12 HB3 0.00 0.00 0.02 -0.04 3.93 3.91 2dj4A6 LYS 13 H -0.05 0.27 -0.29 -0.55 8.42 7.79 2dj4A6 LYS 13 HA -0.02 0.21 0.78 -0.75 4.32 4.54 2dj4A6 LYS 13 HB2 -0.04 0.07 -0.45 -0.04 1.87 1.41 2dj4A6 LYS 13 HB3 -0.02 -0.08 -0.06 -0.04 1.79 1.59 2dj4A6 LYS 13 HG2 -0.01 -0.20 -0.26 -0.04 1.46 0.95 2dj4A6 LYS 13 HG3 -0.00 0.15 -0.03 -0.04 1.46 1.53 2dj4A6 LYS 13 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.58 2dj4A6 LYS 13 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 2dj4A6 LYS 13 HE2 -0.01 0.24 -0.39 -0.04 2.99 2.78 2dj4A6 LYS 13 HE3 -0.00 -0.05 -0.15 -0.04 2.99 2.74 2dj4A6 VAL 14 H -0.12 0.06 -0.21 -0.55 8.24 7.43 2dj4A6 VAL 14 HA -0.11 0.17 0.82 -0.75 4.13 4.25 2dj4A6 VAL 14 HB -0.57 -0.10 0.07 -0.04 2.12 1.49 2dj4A6 VAL 14 HG13 -0.27 -0.04 0.05 -0.04 0.97 0.67 2dj4A6 VAL 14 HG23 -0.18 0.02 -0.31 -0.04 0.95 0.43 2dj4A6 LYS 15 H -0.02 0.58 0.35 -0.55 8.42 8.78 2dj4A6 LYS 15 HA 0.07 0.23 0.85 -0.75 4.32 4.71 2dj4A6 LYS 15 HB2 0.02 -0.04 0.05 -0.04 1.87 1.86 2dj4A6 LYS 15 HB3 0.05 -0.04 0.10 -0.04 1.79 1.85 2dj4A6 LYS 15 HG2 0.03 0.03 -0.10 -0.04 1.46 1.38 2dj4A6 LYS 15 HG3 0.01 0.02 -0.68 -0.04 1.46 0.77 2dj4A6 LYS 15 HD2 0.01 0.05 -0.06 -0.04 1.69 1.64 2dj4A6 LYS 15 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.56 2dj4A6 LYS 15 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 2dj4A6 LYS 15 HE3 0.01 0.07 -0.09 -0.04 2.99 2.94 2dj4A6 ILE 16 H 0.08 0.28 0.17 -0.55 8.25 8.23 2dj4A6 ILE 16 HA 0.08 0.18 1.01 -0.75 4.18 4.70 2dj4A6 ILE 16 HB 0.12 -0.00 -0.06 -0.04 1.89 1.91 2dj4A6 ILE 16 HG12 -0.04 -0.01 -0.00 -0.04 1.49 1.39 2dj4A6 ILE 16 HG13 -0.22 -0.01 -0.10 -0.04 1.21 0.84 2dj4A6 ILE 16 HG23 0.04 -0.04 -0.40 -0.04 0.93 0.49 2dj4A6 ILE 16 HD13 -1.41 0.01 -0.15 -0.04 0.88 -0.71 2dj4A6 ALA 17 H 0.10 0.65 0.41 -0.55 8.40 9.01 2dj4A6 ALA 17 HA 0.03 0.20 0.87 -0.75 4.34 4.69 2dj4A6 ALA 17 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 2dj4A6 GLY 18 H 0.03 0.27 0.21 -0.55 8.43 8.39 2dj4A6 GLY 18 HA2 0.06 0.09 0.40 -0.51 4.01 4.05 2dj4A6 GLY 18 HA3 0.13 0.09 0.86 -0.51 4.01 4.58 2dj4A6 PRO 19 HA 0.02 0.07 0.49 -0.51 4.44 4.51 2dj4A6 PRO 19 HB2 0.01 0.11 0.00 -0.04 2.28 2.36 2dj4A6 PRO 19 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 2dj4A6 PRO 19 HG2 0.04 0.08 0.26 -0.04 2.03 2.37 2dj4A6 PRO 19 HG3 0.02 0.06 0.16 -0.04 2.03 2.23 2dj4A6 PRO 19 HD2 0.08 0.27 0.45 -0.04 3.68 4.45 2dj4A6 PRO 19 HD3 0.04 0.11 0.25 -0.04 3.65 4.01 2dj4A6 GLY 20 H 0.11 0.32 -0.10 -0.55 8.43 8.21 2dj4A6 GLY 20 HA2 0.08 0.07 0.24 -0.51 4.01 3.89 2dj4A6 GLY 20 HA3 0.24 0.01 0.01 -0.51 4.01 3.76 2dj4A6 LEU 21 H -0.05 0.00 -0.71 -0.55 8.37 7.07 2dj4A6 LEU 21 HA -0.13 0.16 0.59 -0.75 4.35 4.22 2dj4A6 LEU 21 HB2 -0.11 0.01 -0.09 -0.04 1.64 1.41 2dj4A6 LEU 21 HB3 -0.14 0.04 -0.04 -0.04 1.64 1.46 2dj4A6 LEU 21 HG -0.66 -0.16 -0.31 -0.04 1.64 0.47 2dj4A6 LEU 21 HD13 -0.33 -0.01 -0.29 -0.04 0.93 0.25 2dj4A6 LEU 21 HD23 -0.88 0.03 -0.19 -0.04 0.89 -0.19 2dj4A6 GLY 22 H -0.01 0.01 -0.22 -0.55 8.43 7.66 2dj4A6 GLY 22 HA2 0.00 0.02 0.38 -0.51 4.01 3.90 2dj4A6 GLY 22 HA3 0.00 -0.04 0.37 -0.51 4.01 3.83 2dj4A6 SER 23 H 0.01 0.10 0.15 -0.55 8.46 8.17 2dj4A6 SER 23 HA 0.01 0.23 0.65 -0.75 4.49 4.63 2dj4A6 SER 23 HB2 0.01 -0.01 0.16 -0.04 3.95 4.07 2dj4A6 SER 23 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 2dj4A6 GLY 24 H 0.00 0.04 -0.70 -0.55 8.43 7.23 2dj4A6 GLY 24 HA2 -0.00 0.24 0.83 -0.51 4.01 4.57 2dj4A6 GLY 24 HA3 -0.00 -0.06 0.28 -0.51 4.01 3.72 2dj4A6 VAL 25 H -0.01 0.25 -0.36 -0.55 8.24 7.58 2dj4A6 VAL 25 HA -0.03 0.11 0.71 -0.75 4.13 4.17 2dj4A6 VAL 25 HB -0.01 0.03 -0.10 -0.04 2.12 2.00 2dj4A6 VAL 25 HG13 -0.04 -0.04 -0.15 -0.04 0.97 0.69 2dj4A6 VAL 25 HG23 0.02 0.06 -0.19 -0.04 0.95 0.79 2dj4A6 ARG 26 H -0.05 0.19 0.11 -0.55 8.46 8.16 2dj4A6 ARG 26 HA -0.03 0.25 0.96 -0.75 4.34 4.76 2dj4A6 ARG 26 HB2 -0.03 -0.02 -0.02 -0.04 1.90 1.78 2dj4A6 ARG 26 HB3 -0.01 -0.01 -0.04 -0.04 1.80 1.70 2dj4A6 ARG 26 HG2 -0.01 0.04 -0.35 -0.04 1.67 1.31 2dj4A6 ARG 26 HG3 -0.02 0.01 -0.27 -0.04 1.67 1.35 2dj4A6 ARG 26 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 2dj4A6 ARG 26 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 2dj4A6 ALA 27 H -0.02 0.49 0.28 -0.55 8.40 8.60 2dj4A6 ALA 27 HA -0.08 0.18 0.40 -0.75 4.34 4.09 2dj4A6 ALA 27 HB3 -0.01 -0.03 -0.09 -0.04 1.41 1.24 2dj4A6 ARG 28 H -0.01 0.75 0.08 -0.55 8.46 8.72 2dj4A6 ARG 28 HA 0.00 -0.03 0.18 -0.75 4.34 3.73 2dj4A6 ARG 28 HB2 0.02 0.12 -0.00 -0.04 1.90 1.99 2dj4A6 ARG 28 HB3 0.01 -0.06 0.18 -0.04 1.80 1.89 2dj4A6 ARG 28 HG2 0.02 0.13 0.12 -0.04 1.67 1.90 2dj4A6 ARG 28 HG3 0.02 -0.07 -0.13 -0.04 1.67 1.44 2dj4A6 ARG 28 HD2 0.02 -0.01 0.04 -0.04 3.22 3.23 2dj4A6 ARG 28 HD3 0.03 -0.04 0.01 -0.04 3.22 3.18 2dj4A6 VAL 29 H -0.06 0.18 -0.17 -0.55 8.24 7.64 2dj4A6 VAL 29 HA -0.04 0.12 0.83 -0.75 4.13 4.28 2dj4A6 VAL 29 HB -0.07 0.19 -0.08 -0.04 2.12 2.12 2dj4A6 VAL 29 HG13 -0.06 -0.04 -0.10 -0.04 0.97 0.73 2dj4A6 VAL 29 HG23 -0.03 0.08 -0.27 -0.04 0.95 0.69 2dj4A6 LEU 30 H -0.06 0.12 0.10 -0.55 8.37 7.99 2dj4A6 LEU 30 HA -0.12 0.14 0.54 -0.75 4.35 4.16 2dj4A6 LEU 30 HB2 -0.05 -0.01 0.09 -0.04 1.64 1.64 2dj4A6 LEU 30 HB3 -0.05 -0.02 0.18 -0.04 1.64 1.71 2dj4A6 LEU 30 HG -0.06 -0.00 -0.28 -0.04 1.64 1.26 2dj4A6 LEU 30 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 2dj4A6 LEU 30 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 2dj4A6 GLN 31 H -0.36 0.83 0.52 -0.55 8.47 8.92 2dj4A6 GLN 31 HA -0.14 0.11 0.99 -0.75 4.36 4.57 2dj4A6 GLN 31 HB2 -1.56 -0.02 0.06 -0.04 2.15 0.59 2dj4A6 GLN 31 HB3 -0.22 -0.08 0.03 -0.04 2.02 1.71 2dj4A6 GLN 31 HG2 -0.34 0.28 -0.18 -0.04 2.40 2.11 2dj4A6 GLN 31 HG3 -0.30 -0.00 -0.04 -0.04 2.39 2.01 2dj4A6 GLN 31 HE21 -0.11 0.21 -0.05 -0.04 6.97 6.98 2dj4A6 GLN 31 HE22 -0.06 0.00 -0.01 -0.04 7.69 7.58 2dj4A6 SER 32 H 0.03 0.21 0.23 -0.55 8.46 8.38 2dj4A6 SER 32 HA 0.17 0.50 0.94 -0.75 4.49 5.34 2dj4A6 SER 32 HB2 -0.01 -0.01 -0.22 -0.04 3.95 3.67 2dj4A6 SER 32 HB3 0.00 -0.02 -0.03 -0.04 3.93 3.85 2dj4A6 PHE 33 H -0.26 0.31 0.26 -0.55 8.34 8.10 2dj4A6 PHE 33 HA 0.01 0.13 0.90 -0.75 4.62 4.91 2dj4A6 PHE 33 HB2 -0.02 0.13 -0.07 -0.04 3.15 3.14 2dj4A6 PHE 33 HB3 0.01 -0.17 -0.24 -0.04 3.06 2.62 2dj4A6 PHE 33 HD2 0.02 -0.05 -0.27 -0.04 7.28 6.93 2dj4A6 PHE 33 HE2 -0.01 0.04 -0.17 -0.04 7.38 7.19 2dj4A6 PHE 33 HZ -0.08 0.01 -0.15 -0.04 7.32 7.06 2dj4A6 THR 34 H 0.18 0.80 0.41 -0.55 8.28 9.13 2dj4A6 THR 34 HA -0.05 0.21 1.05 -0.75 4.39 4.85 2dj4A6 THR 34 HB 0.05 0.03 0.17 -0.04 4.32 4.53 2dj4A6 THR 34 HG23 0.01 -0.03 -0.13 -0.04 1.22 1.03 2dj4A6 VAL 35 H 0.01 0.52 0.33 -0.55 8.24 8.55 2dj4A6 VAL 35 HA 0.09 0.26 1.15 -0.75 4.13 4.87 2dj4A6 VAL 35 HB 0.09 -0.07 0.23 -0.04 2.12 2.33 2dj4A6 VAL 35 HG13 0.04 0.02 -0.23 -0.04 0.97 0.76 2dj4A6 VAL 35 HG23 0.08 0.02 -0.20 -0.04 0.95 0.80 2dj4A6 ASP 36 H 0.05 0.46 0.21 -0.55 8.40 8.57 2dj4A6 ASP 36 HA 0.07 0.14 0.94 -0.75 4.63 5.02 2dj4A6 ASP 36 HB2 0.03 -0.02 0.07 -0.04 2.71 2.75 2dj4A6 ASP 36 HB3 0.02 0.01 0.24 -0.04 2.70 2.93 2dj4A6 SER 37 H 0.12 0.33 0.19 -0.55 8.46 8.56 2dj4A6 SER 37 HA -0.13 0.15 0.90 -0.75 4.49 4.66 2dj4A6 SER 37 HB2 -0.51 -0.00 0.07 -0.04 3.95 3.47 2dj4A6 SER 37 HB3 -0.13 0.03 -0.15 -0.04 3.93 3.63 2dj4A6 SER 38 H 0.03 0.16 -0.08 -0.55 8.46 8.03 2dj4A6 SER 38 HA 0.06 0.19 0.55 -0.75 4.49 4.54 2dj4A6 SER 38 HB2 0.03 0.08 0.24 -0.04 3.95 4.27 2dj4A6 SER 38 HB3 0.02 -0.03 0.11 -0.04 3.93 3.99 2dj4A6 LYS 39 H -0.00 0.11 -0.13 -0.55 8.42 7.84 2dj4A6 LYS 39 HA 0.01 0.13 0.45 -0.75 4.32 4.16 2dj4A6 LYS 39 HB2 -0.02 0.19 0.01 -0.04 1.87 2.02 2dj4A6 LYS 39 HB3 -0.00 0.01 0.07 -0.04 1.79 1.83 2dj4A6 LYS 39 HG2 0.01 0.00 -0.02 -0.04 1.46 1.40 2dj4A6 LYS 39 HG3 0.00 -0.05 0.03 -0.04 1.46 1.40 2dj4A6 LYS 39 HD2 -0.00 0.07 0.03 -0.04 1.69 1.75 2dj4A6 LYS 39 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 2dj4A6 LYS 39 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 2dj4A6 LYS 39 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2dj4A6 ALA 40 H -0.03 0.00 -0.77 -0.55 8.40 7.06 2dj4A6 ALA 40 HA -0.02 0.23 0.63 -0.75 4.34 4.43 2dj4A6 ALA 40 HB3 -0.22 -0.02 -0.05 -0.04 1.41 1.08 2dj4A6 GLY 41 H 0.09 0.37 -0.12 -0.55 8.43 8.22 2dj4A6 GLY 41 HA2 0.07 0.08 0.24 -0.51 4.01 3.88 2dj4A6 GLY 41 HA3 0.11 0.10 0.90 -0.51 4.01 4.61 2dj4A6 LEU 42 H 0.08 0.19 0.09 -0.55 8.37 8.18 2dj4A6 LEU 42 HA 0.10 0.24 0.86 -0.75 4.35 4.80 2dj4A6 LEU 42 HB2 0.03 -0.01 0.16 -0.04 1.64 1.78 2dj4A6 LEU 42 HB3 0.05 0.02 -0.03 -0.04 1.64 1.63 2dj4A6 LEU 42 HG 0.02 -0.01 -0.01 -0.04 1.64 1.60 2dj4A6 LEU 42 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.92 2dj4A6 LEU 42 HD23 0.01 -0.01 -0.24 -0.04 0.89 0.61 2dj4A6 ALA 43 H 0.10 0.04 -0.20 -0.55 8.40 7.79 2dj4A6 ALA 43 HA -0.15 0.11 0.52 -0.75 4.34 4.07 2dj4A6 ALA 43 HB3 -0.29 0.00 -0.04 -0.04 1.41 1.04 2dj4A6 PRO 44 HA -0.19 0.11 0.38 -0.51 4.44 4.22 2dj4A6 PRO 44 HB2 -0.13 0.03 -0.05 -0.04 2.28 2.08 2dj4A6 PRO 44 HB3 -0.10 0.08 0.09 -0.04 2.02 2.04 2dj4A6 PRO 44 HG2 -0.18 -0.15 0.02 -0.04 2.03 1.68 2dj4A6 PRO 44 HG3 -0.10 0.09 0.05 -0.04 2.03 2.02 2dj4A6 PRO 44 HD2 -0.24 0.02 0.22 -0.04 3.68 3.64 2dj4A6 PRO 44 HD3 -0.14 0.23 0.21 -0.04 3.65 3.91 2dj4A6 LEU 45 H -0.16 0.18 0.12 -0.55 8.37 7.96 2dj4A6 LEU 45 HA 0.01 0.30 1.00 -0.75 4.35 4.91 2dj4A6 LEU 45 HB2 0.15 0.06 -0.11 -0.04 1.64 1.69 2dj4A6 LEU 45 HB3 -0.20 -0.08 0.04 -0.04 1.64 1.36 2dj4A6 LEU 45 HG 0.05 0.08 -0.34 -0.04 1.64 1.38 2dj4A6 LEU 45 HD13 0.17 0.05 -0.05 -0.04 0.93 1.05 2dj4A6 LEU 45 HD23 -0.04 -0.03 -0.15 -0.04 0.89 0.63 2dj4A6 GLU 46 H 0.04 0.44 0.16 -0.55 8.60 8.69 2dj4A6 GLU 46 HA 0.01 0.21 0.89 -0.75 4.29 4.64 2dj4A6 GLU 46 HB2 -0.00 -0.05 -0.11 -0.04 2.09 1.89 2dj4A6 GLU 46 HB3 0.03 -0.09 -0.06 -0.04 1.99 1.82 2dj4A6 GLU 46 HG2 0.02 0.09 -0.13 -0.04 2.34 2.28 2dj4A6 GLU 46 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 2dj4A6 VAL 47 H 0.03 0.22 0.15 -0.55 8.24 8.08 2dj4A6 VAL 47 HA 0.06 0.38 0.95 -0.75 4.13 4.77 2dj4A6 VAL 47 HB 0.05 -0.05 -0.07 -0.04 2.12 2.01 2dj4A6 VAL 47 HG13 0.10 -0.01 -0.12 -0.04 0.97 0.90 2dj4A6 VAL 47 HG23 0.07 0.01 -0.35 -0.04 0.95 0.65 2dj4A6 ARG 48 H 0.04 0.66 0.24 -0.55 8.46 8.85 2dj4A6 ARG 48 HA 0.01 0.12 0.73 -0.75 4.34 4.45 2dj4A6 ARG 48 HB2 0.02 -0.06 -0.08 -0.04 1.90 1.74 2dj4A6 ARG 48 HB3 0.00 0.04 -0.08 -0.04 1.80 1.72 2dj4A6 ARG 48 HG2 0.01 0.25 -0.17 -0.04 1.67 1.72 2dj4A6 ARG 48 HG3 0.01 -0.06 -0.15 -0.04 1.67 1.42 2dj4A6 ARG 48 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 2dj4A6 ARG 48 HD3 0.01 0.04 0.11 -0.04 3.22 3.33 2dj4A6 VAL 49 H -0.01 0.28 0.19 -0.55 8.24 8.15 2dj4A6 VAL 49 HA -0.05 0.36 1.15 -0.75 4.13 4.84 2dj4A6 VAL 49 HB -0.01 0.07 0.12 -0.04 2.12 2.26 2dj4A6 VAL 49 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.79 2dj4A6 VAL 49 HG23 -0.19 0.02 -0.23 -0.04 0.95 0.51 2dj4A6 LEU 50 H -0.08 0.65 0.36 -0.55 8.37 8.75 2dj4A6 LEU 50 HA -0.12 0.27 1.12 -0.75 4.35 4.87 2dj4A6 LEU 50 HB2 -0.06 -0.00 0.18 -0.04 1.64 1.71 2dj4A6 LEU 50 HB3 -0.08 0.09 0.02 -0.04 1.64 1.62 2dj4A6 LEU 50 HG -0.04 -0.06 -0.37 -0.04 1.64 1.12 2dj4A6 LEU 50 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.78 2dj4A6 LEU 50 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 2dj4A6 GLY 51 H -0.24 0.67 0.25 -0.55 8.43 8.57 2dj4A6 GLY 51 HA2 -1.10 0.11 0.35 -0.51 4.01 2.86 2dj4A6 GLY 51 HA3 -0.38 -0.17 0.38 -0.51 4.01 3.33 2dj4A6 PRO 52 HA -0.04 0.28 0.44 -0.51 4.44 4.62 2dj4A6 PRO 52 HB2 0.02 0.02 -0.01 -0.04 2.28 2.27 2dj4A6 PRO 52 HB3 0.05 0.09 0.05 -0.04 2.02 2.17 2dj4A6 PRO 52 HG2 0.03 -0.10 0.11 -0.04 2.03 2.03 2dj4A6 PRO 52 HG3 0.13 0.18 0.06 -0.04 2.03 2.35 2dj4A6 PRO 52 HD2 -0.13 -0.03 0.15 -0.04 3.68 3.63 2dj4A6 PRO 52 HD3 -0.11 0.21 -0.10 -0.04 3.65 3.61 2dj4A6 ARG 53 H -0.04 0.05 -0.02 -0.55 8.46 7.90 2dj4A6 ARG 53 HA -0.02 0.17 0.53 -0.75 4.34 4.27 2dj4A6 ARG 53 HB2 -0.02 -0.08 -0.02 -0.04 1.90 1.75 2dj4A6 ARG 53 HB3 -0.01 0.04 0.03 -0.04 1.80 1.82 2dj4A6 ARG 53 HG2 0.00 0.02 0.00 -0.04 1.67 1.66 2dj4A6 ARG 53 HG3 0.00 0.03 -0.04 -0.04 1.67 1.63 2dj4A6 ARG 53 HD2 0.03 0.07 0.03 -0.04 3.22 3.31 2dj4A6 ARG 53 HD3 -0.00 -0.12 0.07 -0.04 3.22 3.13 2dj4A6 GLY 54 H -0.07 -0.24 -0.29 -0.55 8.43 7.28 2dj4A6 GLY 54 HA2 -0.06 0.15 0.11 -0.51 4.01 3.70 2dj4A6 GLY 54 HA3 -0.03 0.21 0.80 -0.51 4.01 4.48 2dj4A6 LEU 55 H -0.10 -0.18 0.09 -0.55 8.37 7.64 2dj4A6 LEU 55 HA -0.03 0.19 0.66 -0.75 4.35 4.41 2dj4A6 LEU 55 HB2 -0.02 0.05 0.05 -0.04 1.64 1.68 2dj4A6 LEU 55 HB3 -0.10 -0.11 0.14 -0.04 1.64 1.53 2dj4A6 LEU 55 HG -0.02 0.06 -0.42 -0.04 1.64 1.21 2dj4A6 LEU 55 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 2dj4A6 LEU 55 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.86 2dj4A6 VAL 56 H -0.02 0.17 0.18 -0.55 8.24 8.03 2dj4A6 VAL 56 HA -0.04 0.29 1.08 -0.75 4.13 4.71 2dj4A6 VAL 56 HB -0.01 -0.04 0.19 -0.04 2.12 2.22 2dj4A6 VAL 56 HG13 -0.00 0.02 -0.06 -0.04 0.97 0.88 2dj4A6 VAL 56 HG23 -0.02 0.03 -0.08 -0.04 0.95 0.84 2dj4A6 GLU 57 H -0.01 0.44 0.23 -0.55 8.60 8.72 2dj4A6 GLU 57 HA 0.05 0.19 1.01 -0.75 4.29 4.78 2dj4A6 GLU 57 HB2 0.09 -0.03 0.07 -0.04 2.09 2.18 2dj4A6 GLU 57 HB3 0.13 0.11 0.09 -0.04 1.99 2.27 2dj4A6 GLU 57 HG2 0.06 -0.11 -0.31 -0.04 2.34 1.94 2dj4A6 GLU 57 HG3 0.21 -0.09 0.01 -0.04 2.34 2.43 2dj4A6 PRO 58 HA 0.03 0.07 0.47 -0.51 4.44 4.50 2dj4A6 PRO 58 HB2 0.05 0.09 0.07 -0.04 2.28 2.44 2dj4A6 PRO 58 HB3 0.03 0.02 0.15 -0.04 2.02 2.18 2dj4A6 PRO 58 HG2 0.07 0.02 0.05 -0.04 2.03 2.12 2dj4A6 PRO 58 HG3 0.04 0.04 0.10 -0.04 2.03 2.16 2dj4A6 PRO 58 HD2 0.07 0.06 0.28 -0.04 3.68 4.06 2dj4A6 PRO 58 HD3 0.04 0.18 0.24 -0.04 3.65 4.08 2dj4A6 VAL 59 H 0.04 0.17 0.23 -0.55 8.24 8.14 2dj4A6 VAL 59 HA 0.10 0.22 0.80 -0.75 4.13 4.50 2dj4A6 VAL 59 HB 0.06 -0.01 -0.00 -0.04 2.12 2.13 2dj4A6 VAL 59 HG13 0.03 0.00 -0.35 -0.04 0.97 0.60 2dj4A6 VAL 59 HG23 0.03 0.03 -0.07 -0.04 0.95 0.90 2dj4A6 ASN 60 H 0.07 0.24 0.17 -0.55 8.53 8.46 2dj4A6 ASN 60 HA 0.02 0.17 1.01 -0.75 4.76 5.21 2dj4A6 ASN 60 HB2 0.03 0.06 -0.00 -0.04 2.88 2.93 2dj4A6 ASN 60 HB3 0.03 -0.11 0.26 -0.04 2.79 2.93 2dj4A6 ASN 60 HD21 0.00 0.01 -0.07 -0.04 7.03 6.93 2dj4A6 ASN 60 HD22 0.01 0.04 0.03 -0.04 7.74 7.79 2dj4A6 VAL 61 H 0.01 0.21 0.15 -0.55 8.24 8.06 2dj4A6 VAL 61 HA -0.01 0.28 0.98 -0.75 4.13 4.62 2dj4A6 VAL 61 HB 0.01 -0.02 0.15 -0.04 2.12 2.22 2dj4A6 VAL 61 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.86 2dj4A6 VAL 61 HG23 0.01 0.00 -0.32 -0.04 0.95 0.60 2dj4A6 VAL 62 H 0.00 0.55 0.21 -0.55 8.24 8.45 2dj4A6 VAL 62 HA 0.01 0.14 0.92 -0.75 4.13 4.46 2dj4A6 VAL 62 HB -0.02 -0.05 0.10 -0.04 2.12 2.10 2dj4A6 VAL 62 HG13 -0.02 0.05 -0.09 -0.04 0.97 0.86 2dj4A6 VAL 62 HG23 -0.01 -0.02 -0.23 -0.04 0.95 0.66 2dj4A6 ASP 63 H 0.01 0.18 0.15 -0.55 8.40 8.20 2dj4A6 ASP 63 HA -0.26 0.10 0.76 -0.75 4.63 4.48 2dj4A6 ASP 63 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 2dj4A6 ASP 63 HB3 -0.04 0.03 0.12 -0.04 2.70 2.78 2dj4A6 ASN 64 H -0.25 0.51 0.36 -0.55 8.53 8.61 2dj4A6 ASN 64 HA -0.07 0.18 0.54 -0.75 4.76 4.66 2dj4A6 ASN 64 HB2 -0.11 -0.19 0.19 -0.04 2.88 2.73 2dj4A6 ASN 64 HB3 -0.06 0.03 0.04 -0.04 2.79 2.76 2dj4A6 ASN 64 HD21 -0.12 0.14 -0.36 -0.04 7.03 6.65 2dj4A6 ASN 64 HD22 -0.06 0.03 -0.18 -0.04 7.74 7.48 2dj4A6 GLY 65 H -0.14 0.05 0.07 -0.55 8.43 7.86 2dj4A6 GLY 65 HA2 -0.06 0.06 0.28 -0.51 4.01 3.78 2dj4A6 GLY 65 HA3 -0.04 0.30 0.86 -0.51 4.01 4.62 2dj4A6 ASP 66 H -0.06 -0.02 -0.14 -0.55 8.40 7.64 2dj4A6 ASP 66 HA -0.02 0.23 0.66 -0.75 4.63 4.75 2dj4A6 ASP 66 HB2 -0.02 0.04 0.01 -0.04 2.71 2.70 2dj4A6 ASP 66 HB3 -0.03 -0.10 0.03 -0.04 2.70 2.56 2dj4A6 GLY 67 H -0.06 -0.22 0.14 -0.55 8.43 7.74 2dj4A6 GLY 67 HA2 -0.00 0.14 0.24 -0.51 4.01 3.88 2dj4A6 GLY 67 HA3 0.00 0.16 0.59 -0.51 4.01 4.26 2dj4A6 THR 68 H -0.13 -0.11 0.29 -0.55 8.28 7.78 2dj4A6 THR 68 HA 0.12 0.32 0.90 -0.75 4.39 4.97 2dj4A6 THR 68 HB 0.02 -0.04 -0.00 -0.04 4.32 4.26 2dj4A6 THR 68 HG23 0.01 0.03 -0.22 -0.04 1.22 1.01 2dj4A6 HIS 69 H 0.12 0.32 0.34 -0.55 8.41 8.64 2dj4A6 HIS 69 HA -0.03 0.10 0.98 -0.75 4.63 4.92 2dj4A6 HIS 69 HB2 -0.01 0.01 0.05 -0.04 3.26 3.28 2dj4A6 HIS 69 HB3 -0.02 0.04 -0.06 -0.04 3.20 3.12 2dj4A6 HIS 69 HD2 0.01 -0.03 -0.10 -0.04 6.97 6.81 2dj4A6 HIS 69 HE1 0.10 0.07 -0.18 -0.04 7.75 7.69 2dj4A6 THR 70 H -0.03 0.72 0.36 -0.55 8.28 8.79 2dj4A6 THR 70 HA -0.17 0.30 0.95 -0.75 4.39 4.72 2dj4A6 THR 70 HB -0.06 0.02 0.14 -0.04 4.32 4.38 2dj4A6 THR 70 HG23 -0.09 0.00 -0.13 -0.04 1.22 0.96 2dj4A6 VAL 71 H -0.47 0.32 0.24 -0.55 8.24 7.78 2dj4A6 VAL 71 HA -0.15 0.41 0.99 -0.75 4.13 4.62 2dj4A6 VAL 71 HB -1.74 -0.11 0.11 -0.04 2.12 0.34 2dj4A6 VAL 71 HG13 0.12 0.04 -0.11 -0.04 0.97 0.98 2dj4A6 VAL 71 HG23 -0.24 0.03 -0.24 -0.04 0.95 0.46 2dj4A6 THR 72 H -0.02 0.14 0.09 -0.55 8.28 7.94 2dj4A6 THR 72 HA 0.04 0.26 0.94 -0.75 4.39 4.89 2dj4A6 THR 72 HB 0.00 0.05 -0.03 -0.04 4.32 4.31 2dj4A6 THR 72 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 2dj4A6 TYR 73 H -0.02 0.75 0.44 -0.55 8.29 8.91 2dj4A6 TYR 73 HA 0.05 0.10 0.55 -0.75 4.56 4.50 2dj4A6 TYR 73 HB2 0.09 0.06 0.12 -0.04 3.06 3.28 2dj4A6 TYR 73 HB3 0.11 -0.02 -0.34 -0.04 2.98 2.69 2dj4A6 TYR 73 HD2 0.17 -0.02 -0.23 -0.04 7.15 7.03 2dj4A6 TYR 73 HE2 0.04 -0.06 -0.17 -0.04 6.85 6.62 2dj4A6 THR 74 H 0.28 0.23 0.08 -0.55 8.28 8.32 2dj4A6 THR 74 HA -0.23 0.38 0.79 -0.75 4.39 4.58 2dj4A6 THR 74 HB 0.04 -0.05 0.00 -0.04 4.32 4.27 2dj4A6 THR 74 HG23 -0.02 -0.01 -0.35 -0.04 1.22 0.80 2dj4A6 PRO 75 HA 0.24 0.03 0.45 -0.51 4.44 4.65 2dj4A6 PRO 75 HB2 -0.40 0.16 0.05 -0.04 2.28 2.05 2dj4A6 PRO 75 HB3 -0.38 0.05 0.05 -0.04 2.02 1.69 2dj4A6 PRO 75 HG2 -0.11 -0.05 0.18 -0.04 2.03 2.01 2dj4A6 PRO 75 HG3 -0.11 0.07 -0.03 -0.04 2.03 1.93 2dj4A6 PRO 75 HD2 -0.16 0.33 0.30 -0.04 3.68 4.11 2dj4A6 PRO 75 HD3 -0.25 0.12 0.08 -0.04 3.65 3.56 2dj4A6 SER 76 H 0.20 0.26 0.31 -0.55 8.46 8.69 2dj4A6 SER 76 HA 0.07 0.03 0.35 -0.75 4.49 4.18 2dj4A6 SER 76 HB2 0.09 0.06 0.16 -0.04 3.95 4.22 2dj4A6 SER 76 HB3 0.15 -0.08 0.16 -0.04 3.93 4.12 2dj4A6 GLN 77 H 0.26 0.05 -0.16 -0.55 8.47 8.07 2dj4A6 GLN 77 HA 0.06 0.18 0.92 -0.75 4.36 4.77 2dj4A6 GLN 77 HB2 0.08 -0.03 0.13 -0.04 2.15 2.29 2dj4A6 GLN 77 HB3 0.09 -0.03 -0.06 -0.04 2.02 1.98 2dj4A6 GLN 77 HG2 0.32 -0.10 -0.05 -0.04 2.40 2.52 2dj4A6 GLN 77 HG3 0.19 0.31 -0.12 -0.04 2.39 2.73 2dj4A6 GLN 77 HE21 0.03 -0.02 0.02 -0.04 6.97 6.95 2dj4A6 GLN 77 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 2dj4A6 GLU 78 H 0.05 0.06 0.09 -0.55 8.60 8.26 2dj4A6 GLU 78 HA -0.07 0.16 0.47 -0.75 4.29 4.10 2dj4A6 GLU 78 HB2 0.01 0.11 -0.23 -0.04 2.09 1.94 2dj4A6 GLU 78 HB3 0.00 -0.06 -0.25 -0.04 1.99 1.64 2dj4A6 GLU 78 HG2 0.02 -0.00 -0.06 -0.04 2.34 2.25 2dj4A6 GLU 78 HG3 0.03 -0.07 0.03 -0.04 2.34 2.29 2dj4A6 GLY 79 H 0.03 0.35 0.08 -0.55 8.43 8.34 2dj4A6 GLY 79 HA2 0.07 0.05 0.33 -0.51 4.01 3.95 2dj4A6 GLY 79 HA3 0.14 0.18 0.88 -0.51 4.01 4.70 2dj4A6 PRO 80 HA 0.10 0.03 0.45 -0.51 4.44 4.51 2dj4A6 PRO 80 HB2 0.04 0.09 0.12 -0.04 2.28 2.49 2dj4A6 PRO 80 HB3 0.05 0.00 0.10 -0.04 2.02 2.13 2dj4A6 PRO 80 HG2 0.04 0.03 0.16 -0.04 2.03 2.23 2dj4A6 PRO 80 HG3 0.03 0.03 0.11 -0.04 2.03 2.16 2dj4A6 PRO 80 HD2 0.07 0.07 0.21 -0.04 3.68 4.00 2dj4A6 PRO 80 HD3 0.06 0.11 0.18 -0.04 3.65 3.96 2dj4A6 TYR 81 H 0.26 0.42 0.49 -0.55 8.29 8.91 2dj4A6 TYR 81 HA 0.01 0.11 0.49 -0.75 4.56 4.41 2dj4A6 TYR 81 HB2 0.02 0.25 0.22 -0.04 3.06 3.51 2dj4A6 TYR 81 HB3 -0.02 -0.09 -0.02 -0.04 2.98 2.81 2dj4A6 TYR 81 HD2 0.01 0.00 -0.27 -0.04 7.15 6.85 2dj4A6 TYR 81 HE2 0.06 -0.02 -0.20 -0.04 6.85 6.65 2dj4A6 MET 82 H -0.03 0.29 0.21 -0.55 8.47 8.38 2dj4A6 MET 82 HA 0.04 0.31 1.03 -0.75 4.52 5.15 2dj4A6 MET 82 HB2 -0.01 0.10 -0.12 -0.04 2.15 2.08 2dj4A6 MET 82 HB3 -0.03 -0.05 0.21 -0.04 2.03 2.12 2dj4A6 MET 82 HG2 0.00 -0.12 -0.19 -0.04 2.63 2.29 2dj4A6 MET 82 HG3 0.01 0.07 -0.10 -0.04 2.56 2.50 2dj4A6 MET 82 HE3 -0.02 -0.02 -0.06 -0.04 2.10 1.97 2dj4A6 VAL 83 H 0.06 0.69 0.25 -0.55 8.24 8.69 2dj4A6 VAL 83 HA -0.02 0.36 1.13 -0.75 4.13 4.84 2dj4A6 VAL 83 HB -0.08 -0.00 0.14 -0.04 2.12 2.14 2dj4A6 VAL 83 HG13 -0.14 0.00 -0.17 -0.04 0.97 0.62 2dj4A6 VAL 83 HG23 -0.22 -0.02 -0.17 -0.04 0.95 0.50 2dj4A6 SER 84 H 0.03 0.67 0.30 -0.55 8.46 8.92 2dj4A6 SER 84 HA 0.13 -0.03 0.69 -0.75 4.49 4.52 2dj4A6 SER 84 HB2 0.03 0.04 0.03 -0.04 3.95 4.01 2dj4A6 SER 84 HB3 0.03 -0.04 -0.02 -0.04 3.93 3.87 2dj4A6 VAL 85 H 0.15 0.18 0.19 -0.55 8.24 8.22 2dj4A6 VAL 85 HA 0.10 0.32 0.87 -0.75 4.13 4.68 2dj4A6 VAL 85 HB 0.36 -0.04 -0.02 -0.04 2.12 2.38 2dj4A6 VAL 85 HG13 0.14 0.01 -0.07 -0.04 0.97 1.01 2dj4A6 VAL 85 HG23 0.08 0.04 -0.21 -0.04 0.95 0.83 2dj4A6 LYS 86 H 0.09 0.45 0.23 -0.55 8.42 8.64 2dj4A6 LYS 86 HA 0.09 0.16 0.86 -0.75 4.32 4.68 2dj4A6 LYS 86 HB2 0.04 0.05 -0.23 -0.04 1.87 1.69 2dj4A6 LYS 86 HB3 0.04 -0.06 -0.13 -0.04 1.79 1.59 2dj4A6 LYS 86 HG2 0.04 -0.31 -0.24 -0.04 1.46 0.90 2dj4A6 LYS 86 HG3 0.04 0.10 -0.32 -0.04 1.46 1.24 2dj4A6 LYS 86 HD2 0.02 0.07 -0.18 -0.04 1.69 1.56 2dj4A6 LYS 86 HD3 0.01 -0.03 -0.15 -0.04 1.68 1.47 2dj4A6 LYS 86 HE2 0.01 -0.06 -0.59 -0.04 2.99 2.31 2dj4A6 LYS 86 HE3 0.02 -0.05 -0.19 -0.04 2.99 2.73 2dj4A6 TYR 87 H 0.11 0.19 -0.08 -0.55 8.29 7.97 2dj4A6 TYR 87 HA -0.01 0.30 0.72 -0.75 4.56 4.81 2dj4A6 TYR 87 HB2 0.01 0.00 -0.27 -0.04 3.06 2.77 2dj4A6 TYR 87 HB3 0.01 0.01 0.12 -0.04 2.98 3.07 2dj4A6 TYR 87 HD2 -0.02 -0.04 -0.09 -0.04 7.15 6.96 2dj4A6 TYR 87 HE2 -0.07 -0.13 -0.26 -0.04 6.85 6.35 2dj4A6 ALA 88 H -0.24 0.30 0.04 -0.55 8.40 7.95 2dj4A6 ALA 88 HA -0.11 0.03 0.30 -0.75 4.34 3.81 2dj4A6 ALA 88 HB3 -0.04 0.04 0.03 -0.04 1.41 1.40 2dj4A6 ASP 89 H -0.03 -0.00 -0.21 -0.55 8.40 7.61 2dj4A6 ASP 89 HA -0.00 -0.03 0.19 -0.75 4.63 4.03 2dj4A6 ASP 89 HB2 -0.01 0.20 -0.35 -0.04 2.71 2.50 2dj4A6 ASP 89 HB3 -0.00 0.02 0.24 -0.04 2.70 2.92 2dj4A6 GLU 90 H 0.04 -0.12 -0.53 -0.55 8.60 7.45 2dj4A6 GLU 90 HA 0.03 0.11 0.68 -0.75 4.29 4.35 2dj4A6 GLU 90 HB2 0.07 0.18 0.03 -0.04 2.09 2.33 2dj4A6 GLU 90 HB3 0.04 0.01 -0.06 -0.04 1.99 1.94 2dj4A6 GLU 90 HG2 0.02 0.09 0.00 -0.04 2.34 2.41 2dj4A6 GLU 90 HG3 0.03 0.17 -0.40 -0.04 2.34 2.10 2dj4A6 GLU 91 H 0.02 0.15 0.01 -0.55 8.60 8.24 2dj4A6 GLU 91 HA 0.05 -0.04 0.51 -0.75 4.29 4.05 2dj4A6 GLU 91 HB2 0.01 -0.04 0.13 -0.04 2.09 2.15 2dj4A6 GLU 91 HB3 0.00 0.22 -0.01 -0.04 1.99 2.15 2dj4A6 GLU 91 HG2 0.02 0.05 -0.04 -0.04 2.34 2.33 2dj4A6 GLU 91 HG3 0.02 -0.14 -0.03 -0.04 2.34 2.15 2dj4A6 ILE 92 H 0.07 0.08 0.30 -0.55 8.25 8.15 2dj4A6 ILE 92 HA 0.03 0.18 0.41 -0.75 4.18 4.04 2dj4A6 ILE 92 HB 0.03 0.11 0.14 -0.04 1.89 2.13 2dj4A6 ILE 92 HG12 0.13 0.16 0.03 -0.04 1.49 1.76 2dj4A6 ILE 92 HG13 0.02 -0.30 -0.10 -0.04 1.21 0.79 2dj4A6 ILE 92 HG23 0.06 0.02 0.01 -0.04 0.93 0.97 2dj4A6 ILE 92 HD13 0.33 0.04 -0.21 -0.04 0.88 1.00 2dj4A6 PRO 93 HA -0.04 0.13 0.44 -0.51 4.44 4.46 2dj4A6 PRO 93 HB2 -0.03 0.02 0.13 -0.04 2.28 2.36 2dj4A6 PRO 93 HB3 -0.02 -0.00 0.15 -0.04 2.02 2.10 2dj4A6 PRO 93 HG2 -0.01 0.08 0.03 -0.04 2.03 2.08 2dj4A6 PRO 93 HG3 -0.01 -0.03 0.15 -0.04 2.03 2.10 2dj4A6 PRO 93 HD2 -0.00 0.23 0.33 -0.04 3.68 4.19 2dj4A6 PRO 93 HD3 -0.00 0.08 0.09 -0.04 3.65 3.78 2dj4A6 ARG 94 H -0.06 -0.03 -0.87 -0.55 8.46 6.94 2dj4A6 ARG 94 HA -0.22 0.21 0.86 -0.75 4.34 4.43 2dj4A6 ARG 94 HB2 0.11 -0.02 -0.05 -0.04 1.90 1.91 2dj4A6 ARG 94 HB3 -0.08 -0.03 0.11 -0.04 1.80 1.76 2dj4A6 ARG 94 HG2 -0.00 -0.03 -0.25 -0.04 1.67 1.34 2dj4A6 ARG 94 HG3 0.08 -0.04 -0.01 -0.04 1.67 1.66 2dj4A6 ARG 94 HD2 0.00 -0.05 0.03 -0.04 3.22 3.16 2dj4A6 ARG 94 HD3 -0.06 0.19 -0.03 -0.04 3.22 3.27 2dj4A6 SER 95 H -0.18 0.40 -0.11 -0.55 8.46 8.02 2dj4A6 SER 95 HA -0.66 0.19 0.71 -0.75 4.49 3.98 2dj4A6 SER 95 HB2 0.19 -0.05 0.08 -0.04 3.95 4.12 2dj4A6 SER 95 HB3 0.01 0.06 0.15 -0.04 3.93 4.11 2dj4A6 PRO 96 HA 0.00 -0.05 0.37 -0.51 4.44 4.25 2dj4A6 PRO 96 HB2 -0.00 0.05 -0.13 -0.04 2.28 2.15 2dj4A6 PRO 96 HB3 0.00 -0.04 0.01 -0.04 2.02 1.95 2dj4A6 PRO 96 HG2 -0.06 0.04 -0.11 -0.04 2.03 1.87 2dj4A6 PRO 96 HG3 -0.03 0.02 -0.01 -0.04 2.03 1.97 2dj4A6 PRO 96 HD2 -0.08 0.14 0.23 -0.04 3.68 3.92 2dj4A6 PRO 96 HD3 -0.04 0.04 0.16 -0.04 3.65 3.77 2dj4A6 PHE 97 H 0.17 0.23 -0.04 -0.55 8.34 8.14 2dj4A6 PHE 97 HA -0.04 0.25 1.00 -0.75 4.62 5.08 2dj4A6 PHE 97 HB2 -0.09 0.09 0.22 -0.04 3.15 3.32 2dj4A6 PHE 97 HB3 -0.09 0.00 -0.04 -0.04 3.06 2.89 2dj4A6 PHE 97 HD2 -0.05 0.05 0.03 -0.04 7.28 7.26 2dj4A6 PHE 97 HE2 -0.02 -0.10 -0.11 -0.04 7.38 7.12 2dj4A6 PHE 97 HZ -0.01 -0.10 -0.17 -0.04 7.32 7.00 2dj4A6 LYS 98 H 0.04 0.22 0.11 -0.55 8.42 8.23 2dj4A6 LYS 98 HA 0.05 0.23 0.82 -0.75 4.32 4.66 2dj4A6 LYS 98 HB2 0.01 -0.01 0.18 -0.04 1.87 2.01 2dj4A6 LYS 98 HB3 0.02 -0.00 -0.00 -0.04 1.79 1.77 2dj4A6 LYS 98 HG2 0.01 0.04 -0.06 -0.04 1.46 1.40 2dj4A6 LYS 98 HG3 -0.01 -0.04 -0.19 -0.04 1.46 1.18 2dj4A6 LYS 98 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.63 2dj4A6 LYS 98 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 2dj4A6 LYS 98 HE2 -0.03 0.02 -0.09 -0.04 2.99 2.85 2dj4A6 LYS 98 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.87 2dj4A6 VAL 99 H 0.07 0.52 0.11 -0.55 8.24 8.39 2dj4A6 VAL 99 HA 0.04 0.22 0.93 -0.75 4.13 4.56 2dj4A6 VAL 99 HB 0.05 -0.12 0.03 -0.04 2.12 2.05 2dj4A6 VAL 99 HG13 0.03 0.07 -0.16 -0.04 0.97 0.87 2dj4A6 VAL 99 HG23 -0.02 0.03 -0.21 -0.04 0.95 0.71 2dj4A6 LYS 100 H 0.03 0.22 0.05 -0.55 8.42 8.16 2dj4A6 LYS 100 HA 0.06 -0.00 0.65 -0.75 4.32 4.27 2dj4A6 LYS 100 HB2 0.03 -0.02 0.06 -0.04 1.87 1.91 2dj4A6 LYS 100 HB3 0.02 0.02 0.17 -0.04 1.79 1.96 2dj4A6 LYS 100 HG2 0.03 0.16 -0.20 -0.04 1.46 1.40 2dj4A6 LYS 100 HG3 0.04 -0.06 -0.06 -0.04 1.46 1.34 2dj4A6 LYS 100 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 2dj4A6 LYS 100 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 2dj4A6 LYS 100 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 2dj4A6 LYS 100 HE3 0.02 0.05 -0.10 -0.04 2.99 2.91 2dj4A6 VAL 101 H 0.01 0.54 0.36 -0.55 8.24 8.60 2dj4A6 VAL 101 HA -0.06 0.12 0.39 -0.75 4.13 3.83 2dj4A6 VAL 101 HB -0.19 -0.16 0.15 -0.04 2.12 1.88 2dj4A6 VAL 101 HG13 -0.15 -0.04 -0.30 -0.04 0.97 0.44 2dj4A6 VAL 101 HG23 -0.56 0.02 -0.02 -0.04 0.95 0.35 2dj4A6 LEU 102 H -0.04 0.48 0.18 -0.55 8.37 8.45 2dj4A6 LEU 102 HA 0.00 0.16 0.94 -0.75 4.35 4.70 2dj4A6 LEU 102 HB2 -0.01 0.20 0.07 -0.04 1.64 1.86 2dj4A6 LEU 102 HB3 0.01 -0.03 0.01 -0.04 1.64 1.58 2dj4A6 LEU 102 HG -0.00 0.11 -0.23 -0.04 1.64 1.48 2dj4A6 LEU 102 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 2dj4A6 LEU 102 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2dj4A6 PRO 103 HA 0.03 0.01 0.49 -0.51 4.44 4.46 2dj4A6 PRO 103 HB2 0.06 -0.03 -0.05 -0.04 2.28 2.22 2dj4A6 PRO 103 HB3 0.02 0.04 0.08 -0.04 2.02 2.13 2dj4A6 PRO 103 HG2 0.04 0.03 -0.01 -0.04 2.03 2.05 2dj4A6 PRO 103 HG3 0.03 0.08 0.05 -0.04 2.03 2.14 2dj4A6 PRO 103 HD2 0.02 0.14 0.19 -0.04 3.68 3.99 2dj4A6 PRO 103 HD3 0.02 0.16 0.18 -0.04 3.65 3.97 2dj4A6 THR 104 H 0.06 0.17 0.24 -0.55 8.28 8.20 2dj4A6 THR 104 HA 0.04 0.08 0.34 -0.75 4.39 4.09 2dj4A6 THR 104 HB 0.23 -0.08 0.06 -0.04 4.32 4.48 2dj4A6 THR 104 HG23 0.03 0.00 -0.05 -0.04 1.22 1.17 2dj4A6 TYR 105 H 0.28 -0.09 -0.83 -0.55 8.29 7.10 2dj4A6 TYR 105 HA -0.01 0.17 0.59 -0.75 4.56 4.56 2dj4A6 TYR 105 HB2 -0.00 -0.06 0.03 -0.04 3.06 2.99 2dj4A6 TYR 105 HB3 -0.00 0.00 0.17 -0.04 2.98 3.11 2dj4A6 TYR 105 HD2 -0.00 -0.07 -0.10 -0.04 7.15 6.94 2dj4A6 TYR 105 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.77 2dj4A6 ASP 106 H 0.05 0.31 -0.62 -0.55 8.40 7.59 2dj4A6 ASP 106 HA 0.04 -0.01 0.59 -0.75 4.63 4.50 2dj4A6 ASP 106 HB2 0.02 -0.02 0.00 -0.04 2.71 2.68 2dj4A6 ASP 106 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 2dj4A6 ALA 107 H 0.02 0.16 0.10 -0.55 8.40 8.13 2dj4A6 ALA 107 HA -0.01 0.20 0.85 -0.75 4.34 4.63 2dj4A6 ALA 107 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 2dj4A6 SER 108 H -0.00 0.24 -0.21 -0.55 8.46 7.94 2dj4A6 SER 108 HA 0.00 0.10 0.18 -0.75 4.49 4.02 2dj4A6 SER 108 HB2 -0.00 0.04 -0.01 -0.04 3.95 3.94 2dj4A6 SER 108 HB3 -0.00 0.01 0.04 -0.04 3.93 3.94