============================================================================= 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 0.839 -0.295 -3.210 -99.200 -91.000 HIS 69 0.900 6.187 9.009 -3.837 -99.200 -91.000 TYR 73 0.840 1.884 -6.567 -2.056 -99.200 -91.000 TYR 81 0.840 -0.511 -11.356 3.466 -99.200 -91.000 TYR 87 0.840 2.809 11.963 2.171 -99.200 -91.000 PHE 97 1.000 -4.520 2.046 1.968 -99.200 -91.000 TYR 105 0.840 -2.090 -23.592 -7.835 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj4A12 GLY 1 HA2 0.00 -0.08 0.22 -0.51 4.01 3.64 2dj4A12 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 2dj4A12 SER 2 H 0.00 0.18 0.08 -0.55 8.46 8.18 2dj4A12 SER 2 HA 0.00 0.07 0.58 -0.75 4.49 4.40 2dj4A12 SER 2 HB2 0.00 0.17 -0.08 -0.04 3.95 3.99 2dj4A12 SER 2 HB3 0.00 -0.04 -0.06 -0.04 3.93 3.79 2dj4A12 SER 3 H 0.00 0.27 0.15 -0.55 8.46 8.34 2dj4A12 SER 3 HA 0.00 0.13 0.71 -0.75 4.49 4.58 2dj4A12 SER 3 HB2 0.00 -0.02 -0.00 -0.04 3.95 3.89 2dj4A12 SER 3 HB3 0.00 0.01 0.05 -0.04 3.93 3.96 2dj4A12 GLY 4 H 0.00 0.27 0.18 -0.55 8.43 8.34 2dj4A12 GLY 4 HA2 0.01 0.07 0.39 -0.51 4.01 3.97 2dj4A12 GLY 4 HA3 0.01 0.08 0.42 -0.51 4.01 4.01 2dj4A12 SER 5 H 0.01 0.22 0.22 -0.55 8.46 8.36 2dj4A12 SER 5 HA 0.01 0.22 0.89 -0.75 4.49 4.86 2dj4A12 SER 5 HB2 0.01 0.03 -0.11 -0.04 3.95 3.83 2dj4A12 SER 5 HB3 0.01 -0.07 0.03 -0.04 3.93 3.86 2dj4A12 SER 6 H 0.01 0.18 0.09 -0.55 8.46 8.20 2dj4A12 SER 6 HA 0.02 0.17 0.52 -0.75 4.49 4.44 2dj4A12 SER 6 HB2 0.02 0.14 0.15 -0.04 3.95 4.22 2dj4A12 SER 6 HB3 0.01 -0.03 0.08 -0.04 3.93 3.96 2dj4A12 GLY 7 H 0.01 0.18 -0.86 -0.55 8.43 7.22 2dj4A12 GLY 7 HA2 0.02 0.09 0.49 -0.51 4.01 4.10 2dj4A12 GLY 7 HA3 0.01 -0.07 0.26 -0.51 4.01 3.71 2dj4A12 VAL 8 H 0.02 0.01 0.06 -0.55 8.24 7.77 2dj4A12 VAL 8 HA 0.02 -0.03 0.34 -0.75 4.13 3.71 2dj4A12 VAL 8 HB 0.01 -0.05 0.13 -0.04 2.12 2.17 2dj4A12 VAL 8 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 2dj4A12 VAL 8 HG23 0.02 0.00 0.05 -0.04 0.95 0.98 2dj4A12 VAL 9 H 0.03 0.04 0.19 -0.55 8.24 7.95 2dj4A12 VAL 9 HA 0.07 0.36 0.92 -0.75 4.13 4.73 2dj4A12 VAL 9 HB 0.04 -0.04 0.16 -0.04 2.12 2.25 2dj4A12 VAL 9 HG13 0.13 0.00 -0.15 -0.04 0.97 0.91 2dj4A12 VAL 9 HG23 0.03 -0.03 0.02 -0.04 0.95 0.93 2dj4A12 ASP 10 H 0.08 0.88 0.28 -0.55 8.40 9.10 2dj4A12 ASP 10 HA 0.04 0.20 0.95 -0.75 4.63 5.07 2dj4A12 ASP 10 HB2 0.02 0.20 0.14 -0.04 2.71 3.03 2dj4A12 ASP 10 HB3 0.01 -0.15 0.04 -0.04 2.70 2.56 2dj4A12 PRO 11 HA 0.00 0.05 0.42 -0.51 4.44 4.40 2dj4A12 PRO 11 HB2 0.08 0.07 0.02 -0.04 2.28 2.40 2dj4A12 PRO 11 HB3 0.20 0.17 0.12 -0.04 2.02 2.47 2dj4A12 PRO 11 HG2 0.04 0.03 -0.05 -0.04 2.03 2.01 2dj4A12 PRO 11 HG3 0.07 0.09 0.01 -0.04 2.03 2.16 2dj4A12 PRO 11 HD2 0.04 0.12 0.19 -0.04 3.68 3.99 2dj4A12 PRO 11 HD3 0.09 0.17 -0.11 -0.04 3.65 3.76 2dj4A12 SER 12 H 0.00 0.07 -0.70 -0.55 8.46 7.28 2dj4A12 SER 12 HA -0.01 0.20 0.79 -0.75 4.49 4.72 2dj4A12 SER 12 HB2 -0.00 -0.00 -0.00 -0.04 3.95 3.90 2dj4A12 SER 12 HB3 -0.01 0.03 0.15 -0.04 3.93 4.06 2dj4A12 LYS 13 H -0.06 0.23 -0.31 -0.55 8.42 7.73 2dj4A12 LYS 13 HA -0.02 0.21 0.80 -0.75 4.32 4.55 2dj4A12 LYS 13 HB2 -0.04 0.07 -0.40 -0.04 1.87 1.46 2dj4A12 LYS 13 HB3 -0.02 -0.08 -0.07 -0.04 1.79 1.58 2dj4A12 LYS 13 HG2 -0.01 -0.21 -0.37 -0.04 1.46 0.83 2dj4A12 LYS 13 HG3 -0.00 0.14 -0.04 -0.04 1.46 1.51 2dj4A12 LYS 13 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 2dj4A12 LYS 13 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 2dj4A12 LYS 13 HE2 -0.01 0.14 -0.03 -0.04 2.99 3.05 2dj4A12 LYS 13 HE3 -0.00 -0.05 -0.22 -0.04 2.99 2.68 2dj4A12 VAL 14 H -0.12 0.06 -0.16 -0.55 8.24 7.47 2dj4A12 VAL 14 HA -0.12 0.18 0.81 -0.75 4.13 4.24 2dj4A12 VAL 14 HB -0.58 -0.08 0.07 -0.04 2.12 1.49 2dj4A12 VAL 14 HG13 -0.25 -0.03 0.06 -0.04 0.97 0.71 2dj4A12 VAL 14 HG23 -0.18 0.02 -0.28 -0.04 0.95 0.48 2dj4A12 LYS 15 H -0.02 0.47 0.33 -0.55 8.42 8.64 2dj4A12 LYS 15 HA 0.07 0.24 0.87 -0.75 4.32 4.74 2dj4A12 LYS 15 HB2 0.02 -0.05 0.05 -0.04 1.87 1.85 2dj4A12 LYS 15 HB3 0.05 -0.04 0.10 -0.04 1.79 1.85 2dj4A12 LYS 15 HG2 0.03 0.04 -0.12 -0.04 1.46 1.37 2dj4A12 LYS 15 HG3 0.00 0.03 -0.57 -0.04 1.46 0.88 2dj4A12 LYS 15 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 2dj4A12 LYS 15 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.57 2dj4A12 LYS 15 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.91 2dj4A12 LYS 15 HE3 0.01 0.07 -0.09 -0.04 2.99 2.93 2dj4A12 ILE 16 H 0.08 0.28 0.16 -0.55 8.25 8.21 2dj4A12 ILE 16 HA 0.06 0.17 0.98 -0.75 4.18 4.64 2dj4A12 ILE 16 HB 0.10 0.01 -0.07 -0.04 1.89 1.89 2dj4A12 ILE 16 HG12 -0.04 -0.02 -0.01 -0.04 1.49 1.39 2dj4A12 ILE 16 HG13 -0.20 -0.01 -0.08 -0.04 1.21 0.88 2dj4A12 ILE 16 HG23 0.02 -0.04 -0.39 -0.04 0.93 0.47 2dj4A12 ILE 16 HD13 -1.44 0.01 -0.14 -0.04 0.88 -0.73 2dj4A12 ALA 17 H 0.09 0.62 0.39 -0.55 8.40 8.95 2dj4A12 ALA 17 HA 0.03 0.21 0.87 -0.75 4.34 4.70 2dj4A12 ALA 17 HB3 0.04 0.01 0.01 -0.04 1.41 1.42 2dj4A12 GLY 18 H 0.04 0.27 0.21 -0.55 8.43 8.40 2dj4A12 GLY 18 HA2 0.05 0.09 0.39 -0.51 4.01 4.03 2dj4A12 GLY 18 HA3 0.13 0.09 0.86 -0.51 4.01 4.58 2dj4A12 PRO 19 HA 0.01 0.06 0.51 -0.51 4.44 4.51 2dj4A12 PRO 19 HB2 0.00 0.11 0.01 -0.04 2.28 2.36 2dj4A12 PRO 19 HB3 0.01 0.04 0.14 -0.04 2.02 2.16 2dj4A12 PRO 19 HG2 0.04 0.09 0.29 -0.04 2.03 2.41 2dj4A12 PRO 19 HG3 0.02 0.05 0.16 -0.04 2.03 2.22 2dj4A12 PRO 19 HD2 0.08 0.27 0.46 -0.04 3.68 4.45 2dj4A12 PRO 19 HD3 0.04 0.11 0.26 -0.04 3.65 4.01 2dj4A12 GLY 20 H 0.11 0.40 -0.05 -0.55 8.43 8.34 2dj4A12 GLY 20 HA2 0.08 0.07 0.24 -0.51 4.01 3.89 2dj4A12 GLY 20 HA3 0.25 0.01 0.02 -0.51 4.01 3.78 2dj4A12 LEU 21 H -0.03 -0.02 -0.89 -0.55 8.37 6.88 2dj4A12 LEU 21 HA -0.12 0.19 0.73 -0.75 4.35 4.39 2dj4A12 LEU 21 HB2 -0.10 0.00 -0.11 -0.04 1.64 1.40 2dj4A12 LEU 21 HB3 -0.14 0.04 -0.02 -0.04 1.64 1.48 2dj4A12 LEU 21 HG -0.61 -0.17 -0.40 -0.04 1.64 0.42 2dj4A12 LEU 21 HD13 -0.25 0.00 -0.32 -0.04 0.93 0.32 2dj4A12 LEU 21 HD23 -0.84 0.03 -0.20 -0.04 0.89 -0.16 2dj4A12 GLY 22 H -0.01 -0.00 -0.11 -0.55 8.43 7.76 2dj4A12 GLY 22 HA2 0.00 0.05 0.40 -0.51 4.01 3.95 2dj4A12 GLY 22 HA3 0.00 -0.07 0.41 -0.51 4.01 3.84 2dj4A12 SER 23 H 0.00 0.10 0.15 -0.55 8.46 8.17 2dj4A12 SER 23 HA 0.00 0.26 0.70 -0.75 4.49 4.71 2dj4A12 SER 23 HB2 0.00 0.03 0.22 -0.04 3.95 4.16 2dj4A12 SER 23 HB3 0.01 0.02 0.12 -0.04 3.93 4.04 2dj4A12 GLY 24 H -0.00 0.05 -0.59 -0.55 8.43 7.34 2dj4A12 GLY 24 HA2 -0.01 0.26 0.83 -0.51 4.01 4.57 2dj4A12 GLY 24 HA3 -0.01 -0.06 0.29 -0.51 4.01 3.72 2dj4A12 VAL 25 H -0.02 0.23 -0.38 -0.55 8.24 7.53 2dj4A12 VAL 25 HA -0.04 0.11 0.69 -0.75 4.13 4.13 2dj4A12 VAL 25 HB -0.02 0.03 -0.09 -0.04 2.12 2.01 2dj4A12 VAL 25 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.67 2dj4A12 VAL 25 HG23 0.01 -0.00 -0.23 -0.04 0.95 0.69 2dj4A12 ARG 26 H -0.07 0.18 0.10 -0.55 8.46 8.11 2dj4A12 ARG 26 HA -0.06 0.31 0.92 -0.75 4.34 4.75 2dj4A12 ARG 26 HB2 -0.08 -0.04 -0.04 -0.04 1.90 1.70 2dj4A12 ARG 26 HB3 -0.09 0.00 -0.07 -0.04 1.80 1.60 2dj4A12 ARG 26 HG2 -0.06 0.07 -0.34 -0.04 1.67 1.30 2dj4A12 ARG 26 HG3 -0.06 -0.03 -0.41 -0.04 1.67 1.14 2dj4A12 ARG 26 HD2 -0.07 -0.06 -0.07 -0.04 3.22 2.98 2dj4A12 ARG 26 HD3 -0.10 0.06 -0.05 -0.04 3.22 3.09 2dj4A12 ALA 27 H -0.07 0.50 0.27 -0.55 8.40 8.55 2dj4A12 ALA 27 HA -0.10 0.14 0.35 -0.75 4.34 3.98 2dj4A12 ALA 27 HB3 -0.03 -0.04 -0.03 -0.04 1.41 1.26 2dj4A12 ARG 28 H -0.04 0.72 0.06 -0.55 8.46 8.64 2dj4A12 ARG 28 HA -0.02 -0.03 0.17 -0.75 4.34 3.70 2dj4A12 ARG 28 HB2 -0.03 0.12 -0.07 -0.04 1.90 1.88 2dj4A12 ARG 28 HB3 -0.02 -0.06 0.18 -0.04 1.80 1.86 2dj4A12 ARG 28 HG2 0.01 0.08 0.10 -0.04 1.67 1.82 2dj4A12 ARG 28 HG3 0.01 -0.05 -0.10 -0.04 1.67 1.48 2dj4A12 ARG 28 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 2dj4A12 ARG 28 HD3 0.02 -0.04 0.04 -0.04 3.22 3.19 2dj4A12 VAL 29 H -0.09 0.18 -0.18 -0.55 8.24 7.60 2dj4A12 VAL 29 HA -0.08 0.11 0.84 -0.75 4.13 4.25 2dj4A12 VAL 29 HB -0.10 0.25 -0.05 -0.04 2.12 2.17 2dj4A12 VAL 29 HG13 -0.09 -0.05 -0.11 -0.04 0.97 0.68 2dj4A12 VAL 29 HG23 -0.09 0.06 -0.26 -0.04 0.95 0.62 2dj4A12 LEU 30 H -0.08 0.12 0.10 -0.55 8.37 7.96 2dj4A12 LEU 30 HA -0.13 0.11 0.52 -0.75 4.35 4.09 2dj4A12 LEU 30 HB2 -0.06 -0.01 0.10 -0.04 1.64 1.63 2dj4A12 LEU 30 HB3 -0.07 -0.02 0.17 -0.04 1.64 1.69 2dj4A12 LEU 30 HG -0.07 0.03 -0.25 -0.04 1.64 1.30 2dj4A12 LEU 30 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.79 2dj4A12 LEU 30 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 2dj4A12 GLN 31 H -0.36 0.81 0.53 -0.55 8.47 8.90 2dj4A12 GLN 31 HA -0.15 0.11 0.98 -0.75 4.36 4.55 2dj4A12 GLN 31 HB2 -1.71 -0.01 0.07 -0.04 2.15 0.46 2dj4A12 GLN 31 HB3 -0.26 -0.09 0.04 -0.04 2.02 1.67 2dj4A12 GLN 31 HG2 -0.38 0.32 -0.13 -0.04 2.40 2.16 2dj4A12 GLN 31 HG3 -0.35 -0.02 -0.04 -0.04 2.39 1.95 2dj4A12 GLN 31 HE21 -0.13 0.26 -0.03 -0.04 6.97 7.03 2dj4A12 GLN 31 HE22 -0.09 -0.02 0.01 -0.04 7.69 7.55 2dj4A12 SER 32 H 0.02 0.19 0.24 -0.55 8.46 8.37 2dj4A12 SER 32 HA 0.17 0.50 0.93 -0.75 4.49 5.33 2dj4A12 SER 32 HB2 -0.01 0.02 -0.15 -0.04 3.95 3.76 2dj4A12 SER 32 HB3 -0.00 -0.02 -0.02 -0.04 3.93 3.84 2dj4A12 PHE 33 H -0.24 0.37 0.29 -0.55 8.34 8.21 2dj4A12 PHE 33 HA 0.00 0.11 0.87 -0.75 4.62 4.85 2dj4A12 PHE 33 HB2 -0.03 0.11 -0.12 -0.04 3.15 3.07 2dj4A12 PHE 33 HB3 0.01 -0.15 -0.27 -0.04 3.06 2.61 2dj4A12 PHE 33 HD2 0.02 -0.07 -0.29 -0.04 7.28 6.90 2dj4A12 PHE 33 HE2 0.00 0.03 -0.18 -0.04 7.38 7.19 2dj4A12 PHE 33 HZ -0.08 0.01 -0.15 -0.04 7.32 7.06 2dj4A12 THR 34 H 0.15 0.78 0.40 -0.55 8.28 9.06 2dj4A12 THR 34 HA -0.06 0.19 1.01 -0.75 4.39 4.78 2dj4A12 THR 34 HB 0.04 0.04 0.17 -0.04 4.32 4.53 2dj4A12 THR 34 HG23 0.01 -0.04 -0.10 -0.04 1.22 1.06 2dj4A12 VAL 35 H 0.00 0.38 0.29 -0.55 8.24 8.37 2dj4A12 VAL 35 HA 0.06 0.26 1.15 -0.75 4.13 4.86 2dj4A12 VAL 35 HB 0.06 -0.08 0.24 -0.04 2.12 2.29 2dj4A12 VAL 35 HG13 0.01 0.06 -0.17 -0.04 0.97 0.83 2dj4A12 VAL 35 HG23 0.03 -0.02 -0.22 -0.04 0.95 0.69 2dj4A12 ASP 36 H 0.04 0.46 0.19 -0.55 8.40 8.54 2dj4A12 ASP 36 HA 0.06 0.15 0.93 -0.75 4.63 5.01 2dj4A12 ASP 36 HB2 0.03 -0.02 0.07 -0.04 2.71 2.74 2dj4A12 ASP 36 HB3 0.01 0.01 0.26 -0.04 2.70 2.94 2dj4A12 SER 37 H 0.11 0.35 0.22 -0.55 8.46 8.59 2dj4A12 SER 37 HA -0.16 0.14 0.89 -0.75 4.49 4.61 2dj4A12 SER 37 HB2 -0.37 0.02 0.07 -0.04 3.95 3.63 2dj4A12 SER 37 HB3 -0.15 0.01 -0.13 -0.04 3.93 3.63 2dj4A12 SER 38 H 0.03 0.14 -0.10 -0.55 8.46 7.97 2dj4A12 SER 38 HA 0.06 0.21 0.59 -0.75 4.49 4.60 2dj4A12 SER 38 HB2 0.03 0.06 0.11 -0.04 3.95 4.10 2dj4A12 SER 38 HB3 0.04 0.05 0.26 -0.04 3.93 4.23 2dj4A12 LYS 39 H -0.01 0.09 -0.10 -0.55 8.42 7.85 2dj4A12 LYS 39 HA 0.01 0.13 0.48 -0.75 4.32 4.18 2dj4A12 LYS 39 HB2 -0.02 0.19 0.03 -0.04 1.87 2.03 2dj4A12 LYS 39 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 2dj4A12 LYS 39 HG2 0.00 -0.12 0.01 -0.04 1.46 1.31 2dj4A12 LYS 39 HG3 -0.00 0.04 0.04 -0.04 1.46 1.49 2dj4A12 LYS 39 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 2dj4A12 LYS 39 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2dj4A12 LYS 39 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 2dj4A12 LYS 39 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2dj4A12 ALA 40 H -0.04 -0.03 -0.70 -0.55 8.40 7.08 2dj4A12 ALA 40 HA -0.02 0.22 0.58 -0.75 4.34 4.36 2dj4A12 ALA 40 HB3 -0.27 -0.04 -0.05 -0.04 1.41 1.01 2dj4A12 GLY 41 H 0.08 0.32 -0.16 -0.55 8.43 8.13 2dj4A12 GLY 41 HA2 0.07 0.17 0.25 -0.51 4.01 4.00 2dj4A12 GLY 41 HA3 0.11 0.08 0.89 -0.51 4.01 4.59 2dj4A12 LEU 42 H 0.08 0.19 0.11 -0.55 8.37 8.20 2dj4A12 LEU 42 HA 0.09 0.24 0.87 -0.75 4.35 4.80 2dj4A12 LEU 42 HB2 0.03 -0.03 0.17 -0.04 1.64 1.77 2dj4A12 LEU 42 HB3 0.04 0.04 -0.00 -0.04 1.64 1.68 2dj4A12 LEU 42 HG 0.02 -0.03 0.01 -0.04 1.64 1.59 2dj4A12 LEU 42 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 2dj4A12 LEU 42 HD23 0.01 -0.02 -0.23 -0.04 0.89 0.61 2dj4A12 ALA 43 H 0.09 0.06 -0.22 -0.55 8.40 7.79 2dj4A12 ALA 43 HA -0.17 0.11 0.55 -0.75 4.34 4.08 2dj4A12 ALA 43 HB3 -0.38 0.00 -0.05 -0.04 1.41 0.94 2dj4A12 PRO 44 HA -0.17 0.11 0.38 -0.51 4.44 4.25 2dj4A12 PRO 44 HB2 -0.12 0.04 -0.04 -0.04 2.28 2.12 2dj4A12 PRO 44 HB3 -0.09 0.07 0.09 -0.04 2.02 2.05 2dj4A12 PRO 44 HG2 -0.17 -0.15 0.02 -0.04 2.03 1.69 2dj4A12 PRO 44 HG3 -0.10 0.08 0.05 -0.04 2.03 2.02 2dj4A12 PRO 44 HD2 -0.25 0.03 0.22 -0.04 3.68 3.64 2dj4A12 PRO 44 HD3 -0.14 0.23 0.21 -0.04 3.65 3.90 2dj4A12 LEU 45 H -0.13 0.17 0.14 -0.55 8.37 8.01 2dj4A12 LEU 45 HA 0.04 0.29 1.02 -0.75 4.35 4.95 2dj4A12 LEU 45 HB2 0.10 0.06 -0.10 -0.04 1.64 1.65 2dj4A12 LEU 45 HB3 -0.16 -0.07 0.03 -0.04 1.64 1.40 2dj4A12 LEU 45 HG 0.04 0.05 -0.31 -0.04 1.64 1.39 2dj4A12 LEU 45 HD13 0.13 0.06 -0.04 -0.04 0.93 1.04 2dj4A12 LEU 45 HD23 -0.05 -0.02 -0.16 -0.04 0.89 0.62 2dj4A12 GLU 46 H 0.05 0.55 0.20 -0.55 8.60 8.86 2dj4A12 GLU 46 HA 0.01 0.20 0.93 -0.75 4.29 4.68 2dj4A12 GLU 46 HB2 0.02 -0.13 -0.02 -0.04 2.09 1.93 2dj4A12 GLU 46 HB3 0.02 0.09 -0.12 -0.04 1.99 1.94 2dj4A12 GLU 46 HG2 -0.00 0.09 -0.07 -0.04 2.34 2.32 2dj4A12 GLU 46 HG3 -0.02 -0.08 -0.29 -0.04 2.34 1.91 2dj4A12 VAL 47 H 0.03 0.20 0.14 -0.55 8.24 8.06 2dj4A12 VAL 47 HA 0.06 0.34 1.03 -0.75 4.13 4.81 2dj4A12 VAL 47 HB 0.05 -0.05 -0.05 -0.04 2.12 2.03 2dj4A12 VAL 47 HG13 0.10 0.02 -0.16 -0.04 0.97 0.88 2dj4A12 VAL 47 HG23 0.08 0.02 -0.36 -0.04 0.95 0.65 2dj4A12 ARG 48 H 0.04 0.66 0.26 -0.55 8.46 8.86 2dj4A12 ARG 48 HA 0.01 0.12 0.74 -0.75 4.34 4.47 2dj4A12 ARG 48 HB2 0.01 0.03 -0.15 -0.04 1.90 1.76 2dj4A12 ARG 48 HB3 0.02 -0.05 -0.04 -0.04 1.80 1.69 2dj4A12 ARG 48 HG2 -0.00 -0.04 -0.26 -0.04 1.67 1.32 2dj4A12 ARG 48 HG3 -0.00 0.03 0.03 -0.04 1.67 1.69 2dj4A12 ARG 48 HD2 0.01 -0.05 -0.10 -0.04 3.22 3.04 2dj4A12 ARG 48 HD3 -0.01 0.01 -0.09 -0.04 3.22 3.10 2dj4A12 VAL 49 H -0.01 0.27 0.22 -0.55 8.24 8.17 2dj4A12 VAL 49 HA -0.04 0.32 1.17 -0.75 4.13 4.83 2dj4A12 VAL 49 HB 0.01 0.07 0.13 -0.04 2.12 2.29 2dj4A12 VAL 49 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.82 2dj4A12 VAL 49 HG23 -0.12 0.01 -0.28 -0.04 0.95 0.52 2dj4A12 LEU 50 H -0.07 0.59 0.39 -0.55 8.37 8.73 2dj4A12 LEU 50 HA -0.11 0.20 1.09 -0.75 4.35 4.78 2dj4A12 LEU 50 HB2 -0.06 0.01 0.14 -0.04 1.64 1.70 2dj4A12 LEU 50 HB3 -0.09 0.12 -0.01 -0.04 1.64 1.62 2dj4A12 LEU 50 HG -0.04 -0.02 -0.06 -0.04 1.64 1.48 2dj4A12 LEU 50 HD13 -0.05 -0.00 -0.00 -0.04 0.93 0.84 2dj4A12 LEU 50 HD23 -0.03 0.01 -0.32 -0.04 0.89 0.51 2dj4A12 GLY 51 H -0.20 0.60 0.28 -0.55 8.43 8.56 2dj4A12 GLY 51 HA2 -0.95 0.16 0.54 -0.51 4.01 3.25 2dj4A12 GLY 51 HA3 -0.33 -0.19 0.40 -0.51 4.01 3.38 2dj4A12 PRO 52 HA -0.04 0.25 0.42 -0.51 4.44 4.55 2dj4A12 PRO 52 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 2dj4A12 PRO 52 HB3 0.04 0.11 0.04 -0.04 2.02 2.17 2dj4A12 PRO 52 HG2 0.02 -0.09 0.10 -0.04 2.03 2.02 2dj4A12 PRO 52 HG3 0.13 0.17 0.03 -0.04 2.03 2.32 2dj4A12 PRO 52 HD2 -0.16 -0.03 0.18 -0.04 3.68 3.64 2dj4A12 PRO 52 HD3 -0.23 0.23 -0.01 -0.04 3.65 3.59 2dj4A12 ARG 53 H -0.04 0.04 -0.02 -0.55 8.46 7.89 2dj4A12 ARG 53 HA -0.01 0.18 0.58 -0.75 4.34 4.34 2dj4A12 ARG 53 HB2 -0.01 -0.07 -0.01 -0.04 1.90 1.76 2dj4A12 ARG 53 HB3 -0.01 0.04 0.03 -0.04 1.80 1.83 2dj4A12 ARG 53 HG2 0.01 0.03 -0.00 -0.04 1.67 1.66 2dj4A12 ARG 53 HG3 0.01 0.02 -0.05 -0.04 1.67 1.60 2dj4A12 ARG 53 HD2 0.00 -0.11 0.08 -0.04 3.22 3.15 2dj4A12 ARG 53 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 2dj4A12 GLY 54 H -0.07 -0.25 -0.19 -0.55 8.43 7.38 2dj4A12 GLY 54 HA2 -0.05 0.13 0.14 -0.51 4.01 3.72 2dj4A12 GLY 54 HA3 -0.03 0.21 0.77 -0.51 4.01 4.45 2dj4A12 LEU 55 H -0.09 -0.18 0.13 -0.55 8.37 7.68 2dj4A12 LEU 55 HA -0.03 0.20 0.75 -0.75 4.35 4.52 2dj4A12 LEU 55 HB2 -0.02 0.02 0.04 -0.04 1.64 1.65 2dj4A12 LEU 55 HB3 -0.08 -0.09 0.11 -0.04 1.64 1.55 2dj4A12 LEU 55 HG -0.01 0.12 -0.27 -0.04 1.64 1.44 2dj4A12 LEU 55 HD13 0.01 0.03 0.04 -0.04 0.93 0.97 2dj4A12 LEU 55 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 2dj4A12 VAL 56 H -0.02 0.17 0.20 -0.55 8.24 8.04 2dj4A12 VAL 56 HA -0.04 0.27 1.04 -0.75 4.13 4.65 2dj4A12 VAL 56 HB -0.00 -0.04 0.16 -0.04 2.12 2.20 2dj4A12 VAL 56 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.84 2dj4A12 VAL 56 HG23 -0.02 -0.00 -0.11 -0.04 0.95 0.78 2dj4A12 GLU 57 H -0.00 0.40 0.22 -0.55 8.60 8.67 2dj4A12 GLU 57 HA 0.05 0.19 1.01 -0.75 4.29 4.78 2dj4A12 GLU 57 HB2 0.09 -0.02 0.05 -0.04 2.09 2.17 2dj4A12 GLU 57 HB3 0.12 0.07 0.10 -0.04 1.99 2.24 2dj4A12 GLU 57 HG2 0.21 -0.07 -0.01 -0.04 2.34 2.43 2dj4A12 GLU 57 HG3 0.08 0.06 -0.22 -0.04 2.34 2.21 2dj4A12 PRO 58 HA 0.03 0.07 0.46 -0.51 4.44 4.50 2dj4A12 PRO 58 HB2 0.04 0.08 0.07 -0.04 2.28 2.43 2dj4A12 PRO 58 HB3 0.03 0.02 0.14 -0.04 2.02 2.17 2dj4A12 PRO 58 HG2 0.06 0.02 0.04 -0.04 2.03 2.11 2dj4A12 PRO 58 HG3 0.04 0.04 0.09 -0.04 2.03 2.16 2dj4A12 PRO 58 HD2 0.07 0.07 0.27 -0.04 3.68 4.05 2dj4A12 PRO 58 HD3 0.04 0.17 0.22 -0.04 3.65 4.05 2dj4A12 VAL 59 H 0.04 0.18 0.24 -0.55 8.24 8.15 2dj4A12 VAL 59 HA 0.10 0.22 0.78 -0.75 4.13 4.47 2dj4A12 VAL 59 HB 0.07 -0.00 -0.01 -0.04 2.12 2.13 2dj4A12 VAL 59 HG13 0.04 0.00 -0.35 -0.04 0.97 0.62 2dj4A12 VAL 59 HG23 0.03 0.04 -0.10 -0.04 0.95 0.88 2dj4A12 ASN 60 H 0.07 0.28 0.20 -0.55 8.53 8.53 2dj4A12 ASN 60 HA 0.02 0.17 1.01 -0.75 4.76 5.21 2dj4A12 ASN 60 HB2 0.03 0.06 -0.03 -0.04 2.88 2.91 2dj4A12 ASN 60 HB3 0.02 -0.24 0.21 -0.04 2.79 2.74 2dj4A12 ASN 60 HD21 0.00 0.01 0.00 -0.04 7.03 7.01 2dj4A12 ASN 60 HD22 0.01 0.06 0.09 -0.04 7.74 7.85 2dj4A12 VAL 61 H 0.01 0.21 0.17 -0.55 8.24 8.08 2dj4A12 VAL 61 HA -0.01 0.27 0.97 -0.75 4.13 4.61 2dj4A12 VAL 61 HB 0.01 0.03 -0.12 -0.04 2.12 2.00 2dj4A12 VAL 61 HG13 0.02 -0.01 0.11 -0.04 0.97 1.05 2dj4A12 VAL 61 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.81 2dj4A12 VAL 62 H -0.00 0.61 0.23 -0.55 8.24 8.53 2dj4A12 VAL 62 HA 0.00 0.15 0.96 -0.75 4.13 4.49 2dj4A12 VAL 62 HB -0.03 -0.06 0.11 -0.04 2.12 2.10 2dj4A12 VAL 62 HG13 -0.03 0.05 -0.09 -0.04 0.97 0.86 2dj4A12 VAL 62 HG23 -0.01 -0.02 -0.24 -0.04 0.95 0.63 2dj4A12 ASP 63 H -0.01 0.18 0.16 -0.55 8.40 8.18 2dj4A12 ASP 63 HA -0.33 0.10 0.74 -0.75 4.63 4.39 2dj4A12 ASP 63 HB2 -0.03 0.03 0.12 -0.04 2.71 2.79 2dj4A12 ASP 63 HB3 -0.08 0.04 0.07 -0.04 2.70 2.69 2dj4A12 ASN 64 H -0.28 0.53 0.38 -0.55 8.53 8.61 2dj4A12 ASN 64 HA -0.07 0.19 0.59 -0.75 4.76 4.71 2dj4A12 ASN 64 HB2 -0.11 -0.21 0.19 -0.04 2.88 2.71 2dj4A12 ASN 64 HB3 -0.06 0.03 0.05 -0.04 2.79 2.77 2dj4A12 ASN 64 HD21 -0.04 0.02 -0.07 -0.04 7.03 6.89 2dj4A12 ASN 64 HD22 -0.04 0.03 -0.02 -0.04 7.74 7.67 2dj4A12 GLY 65 H -0.15 0.07 0.08 -0.55 8.43 7.88 2dj4A12 GLY 65 HA2 -0.06 0.07 0.29 -0.51 4.01 3.80 2dj4A12 GLY 65 HA3 -0.05 0.29 0.85 -0.51 4.01 4.59 2dj4A12 ASP 66 H -0.05 0.01 -0.22 -0.55 8.40 7.59 2dj4A12 ASP 66 HA -0.02 0.22 0.63 -0.75 4.63 4.70 2dj4A12 ASP 66 HB2 -0.01 0.06 -0.02 -0.04 2.71 2.70 2dj4A12 ASP 66 HB3 -0.02 0.07 0.02 -0.04 2.70 2.73 2dj4A12 GLY 67 H -0.05 -0.22 0.13 -0.55 8.43 7.75 2dj4A12 GLY 67 HA2 0.02 0.15 0.25 -0.51 4.01 3.92 2dj4A12 GLY 67 HA3 0.02 0.15 0.55 -0.51 4.01 4.22 2dj4A12 THR 68 H -0.10 -0.14 0.28 -0.55 8.28 7.78 2dj4A12 THR 68 HA 0.15 0.35 0.98 -0.75 4.39 5.11 2dj4A12 THR 68 HB 0.03 -0.05 0.00 -0.04 4.32 4.26 2dj4A12 THR 68 HG23 0.02 0.03 -0.23 -0.04 1.22 1.00 2dj4A12 HIS 69 H 0.13 0.29 0.32 -0.55 8.41 8.60 2dj4A12 HIS 69 HA -0.03 0.12 0.98 -0.75 4.63 4.94 2dj4A12 HIS 69 HB2 -0.02 0.01 0.07 -0.04 3.26 3.29 2dj4A12 HIS 69 HB3 -0.03 0.04 -0.06 -0.04 3.20 3.10 2dj4A12 HIS 69 HD2 0.01 -0.02 -0.11 -0.04 6.97 6.80 2dj4A12 HIS 69 HE1 0.08 0.07 -0.18 -0.04 7.75 7.67 2dj4A12 THR 70 H -0.04 0.69 0.35 -0.55 8.28 8.74 2dj4A12 THR 70 HA -0.17 0.29 0.91 -0.75 4.39 4.66 2dj4A12 THR 70 HB -0.06 0.01 0.13 -0.04 4.32 4.35 2dj4A12 THR 70 HG23 -0.09 0.00 -0.13 -0.04 1.22 0.96 2dj4A12 VAL 71 H -0.47 0.37 0.29 -0.55 8.24 7.87 2dj4A12 VAL 71 HA -0.15 0.35 1.00 -0.75 4.13 4.57 2dj4A12 VAL 71 HB -1.69 -0.10 0.11 -0.04 2.12 0.40 2dj4A12 VAL 71 HG13 0.10 -0.02 -0.07 -0.04 0.97 0.94 2dj4A12 VAL 71 HG23 -0.24 0.03 -0.20 -0.04 0.95 0.49 2dj4A12 THR 72 H -0.02 0.14 0.11 -0.55 8.28 7.95 2dj4A12 THR 72 HA 0.04 0.29 1.00 -0.75 4.39 4.97 2dj4A12 THR 72 HB -0.00 0.05 -0.01 -0.04 4.32 4.32 2dj4A12 THR 72 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.02 2dj4A12 TYR 73 H -0.03 0.77 0.45 -0.55 8.29 8.94 2dj4A12 TYR 73 HA 0.04 0.08 0.54 -0.75 4.56 4.47 2dj4A12 TYR 73 HB2 0.08 0.06 0.10 -0.04 3.06 3.26 2dj4A12 TYR 73 HB3 0.12 -0.01 -0.36 -0.04 2.98 2.69 2dj4A12 TYR 73 HD2 0.18 -0.03 -0.27 -0.04 7.15 6.99 2dj4A12 TYR 73 HE2 0.00 -0.05 -0.15 -0.04 6.85 6.61 2dj4A12 THR 74 H 0.25 0.23 0.09 -0.55 8.28 8.30 2dj4A12 THR 74 HA -0.22 0.39 0.84 -0.75 4.39 4.64 2dj4A12 THR 74 HB 0.03 -0.05 0.01 -0.04 4.32 4.27 2dj4A12 THR 74 HG23 -0.04 -0.01 -0.34 -0.04 1.22 0.80 2dj4A12 PRO 75 HA 0.14 0.05 0.44 -0.51 4.44 4.56 2dj4A12 PRO 75 HB2 -0.34 0.11 0.02 -0.04 2.28 2.02 2dj4A12 PRO 75 HB3 -0.27 0.06 0.04 -0.04 2.02 1.81 2dj4A12 PRO 75 HG2 -0.11 -0.10 0.15 -0.04 2.03 1.93 2dj4A12 PRO 75 HG3 -0.10 0.08 -0.05 -0.04 2.03 1.92 2dj4A12 PRO 75 HD2 -0.16 0.33 0.29 -0.04 3.68 4.10 2dj4A12 PRO 75 HD3 -0.25 0.13 0.07 -0.04 3.65 3.56 2dj4A12 SER 76 H 0.17 0.29 0.31 -0.55 8.46 8.68 2dj4A12 SER 76 HA 0.06 0.02 0.33 -0.75 4.49 4.15 2dj4A12 SER 76 HB2 0.16 -0.06 0.14 -0.04 3.95 4.15 2dj4A12 SER 76 HB3 0.08 0.00 0.02 -0.04 3.93 3.99 2dj4A12 GLN 77 H 0.21 0.08 -0.23 -0.55 8.47 7.99 2dj4A12 GLN 77 HA 0.04 0.16 0.89 -0.75 4.36 4.69 2dj4A12 GLN 77 HB2 0.09 0.02 0.10 -0.04 2.15 2.32 2dj4A12 GLN 77 HB3 0.08 0.01 -0.07 -0.04 2.02 2.00 2dj4A12 GLN 77 HG2 0.26 -0.12 0.01 -0.04 2.40 2.51 2dj4A12 GLN 77 HG3 0.22 0.17 -0.11 -0.04 2.39 2.63 2dj4A12 GLN 77 HE21 0.08 -0.01 0.00 -0.04 6.97 6.99 2dj4A12 GLN 77 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 2dj4A12 GLU 78 H 0.03 0.05 0.10 -0.55 8.60 8.24 2dj4A12 GLU 78 HA -0.10 0.12 0.37 -0.75 4.29 3.92 2dj4A12 GLU 78 HB2 -0.00 0.15 -0.22 -0.04 2.09 1.97 2dj4A12 GLU 78 HB3 -0.01 -0.06 -0.22 -0.04 1.99 1.66 2dj4A12 GLU 78 HG2 0.04 0.03 -0.23 -0.04 2.34 2.14 2dj4A12 GLU 78 HG3 0.03 0.03 -0.06 -0.04 2.34 2.30 2dj4A12 GLY 79 H 0.01 0.39 0.13 -0.55 8.43 8.41 2dj4A12 GLY 79 HA2 0.08 0.03 0.33 -0.51 4.01 3.94 2dj4A12 GLY 79 HA3 0.16 0.17 0.86 -0.51 4.01 4.69 2dj4A12 PRO 80 HA 0.09 0.04 0.46 -0.51 4.44 4.52 2dj4A12 PRO 80 HB2 0.04 0.08 0.15 -0.04 2.28 2.51 2dj4A12 PRO 80 HB3 0.04 -0.00 0.11 -0.04 2.02 2.13 2dj4A12 PRO 80 HG2 0.04 0.03 0.15 -0.04 2.03 2.21 2dj4A12 PRO 80 HG3 0.04 0.03 0.11 -0.04 2.03 2.16 2dj4A12 PRO 80 HD2 0.08 0.08 0.20 -0.04 3.68 4.00 2dj4A12 PRO 80 HD3 0.06 0.11 0.18 -0.04 3.65 3.96 2dj4A12 TYR 81 H 0.26 0.39 0.51 -0.55 8.29 8.91 2dj4A12 TYR 81 HA 0.00 0.12 0.52 -0.75 4.56 4.45 2dj4A12 TYR 81 HB2 0.01 0.22 0.25 -0.04 3.06 3.50 2dj4A12 TYR 81 HB3 -0.03 -0.12 0.10 -0.04 2.98 2.89 2dj4A12 TYR 81 HD2 0.01 -0.03 -0.23 -0.04 7.15 6.85 2dj4A12 TYR 81 HE2 0.04 -0.02 -0.16 -0.04 6.85 6.67 2dj4A12 MET 82 H -0.00 0.30 0.26 -0.55 8.47 8.49 2dj4A12 MET 82 HA 0.04 0.25 0.89 -0.75 4.52 4.95 2dj4A12 MET 82 HB2 -0.01 0.12 -0.21 -0.04 2.15 2.02 2dj4A12 MET 82 HB3 -0.03 -0.07 0.14 -0.04 2.03 2.03 2dj4A12 MET 82 HG2 0.00 -0.11 -0.21 -0.04 2.63 2.27 2dj4A12 MET 82 HG3 0.01 0.03 -0.16 -0.04 2.56 2.41 2dj4A12 MET 82 HE3 -0.02 -0.01 -0.08 -0.04 2.10 1.95 2dj4A12 VAL 83 H 0.05 0.69 0.27 -0.55 8.24 8.70 2dj4A12 VAL 83 HA -0.03 0.35 1.15 -0.75 4.13 4.85 2dj4A12 VAL 83 HB -0.10 -0.00 0.19 -0.04 2.12 2.17 2dj4A12 VAL 83 HG13 -0.16 0.01 -0.17 -0.04 0.97 0.60 2dj4A12 VAL 83 HG23 -0.25 -0.02 -0.11 -0.04 0.95 0.53 2dj4A12 SER 84 H 0.03 0.51 0.23 -0.55 8.46 8.68 2dj4A12 SER 84 HA 0.12 -0.04 0.65 -0.75 4.49 4.46 2dj4A12 SER 84 HB2 0.03 0.02 -0.00 -0.04 3.95 3.96 2dj4A12 SER 84 HB3 0.03 -0.01 0.04 -0.04 3.93 3.94 2dj4A12 VAL 85 H 0.16 0.17 0.21 -0.55 8.24 8.23 2dj4A12 VAL 85 HA 0.10 0.36 0.97 -0.75 4.13 4.82 2dj4A12 VAL 85 HB 0.34 -0.04 -0.00 -0.04 2.12 2.37 2dj4A12 VAL 85 HG13 0.12 -0.01 -0.02 -0.04 0.97 1.02 2dj4A12 VAL 85 HG23 0.06 0.04 -0.35 -0.04 0.95 0.66 2dj4A12 LYS 86 H 0.09 0.53 0.28 -0.55 8.42 8.77 2dj4A12 LYS 86 HA 0.09 0.15 0.87 -0.75 4.32 4.68 2dj4A12 LYS 86 HB2 0.05 0.05 -0.24 -0.04 1.87 1.68 2dj4A12 LYS 86 HB3 0.04 -0.06 -0.14 -0.04 1.79 1.59 2dj4A12 LYS 86 HG2 0.04 -0.33 -0.27 -0.04 1.46 0.86 2dj4A12 LYS 86 HG3 0.04 0.10 -0.34 -0.04 1.46 1.23 2dj4A12 LYS 86 HD2 0.02 0.07 -0.18 -0.04 1.69 1.56 2dj4A12 LYS 86 HD3 0.01 -0.05 -0.16 -0.04 1.68 1.45 2dj4A12 LYS 86 HE2 0.01 0.08 -0.21 -0.04 2.99 2.83 2dj4A12 LYS 86 HE3 0.02 -0.05 -0.74 -0.04 2.99 2.17 2dj4A12 TYR 87 H 0.12 0.24 -0.07 -0.55 8.29 8.03 2dj4A12 TYR 87 HA -0.01 0.28 0.75 -0.75 4.56 4.82 2dj4A12 TYR 87 HB2 0.01 0.00 -0.24 -0.04 3.06 2.79 2dj4A12 TYR 87 HB3 0.01 0.01 0.13 -0.04 2.98 3.09 2dj4A12 TYR 87 HD2 -0.02 -0.04 -0.09 -0.04 7.15 6.95 2dj4A12 TYR 87 HE2 -0.07 -0.11 -0.26 -0.04 6.85 6.36 2dj4A12 ALA 88 H -0.24 0.29 0.03 -0.55 8.40 7.94 2dj4A12 ALA 88 HA -0.12 0.02 0.30 -0.75 4.34 3.79 2dj4A12 ALA 88 HB3 -0.08 0.04 0.03 -0.04 1.41 1.36 2dj4A12 ASP 89 H -0.03 0.00 -0.19 -0.55 8.40 7.64 2dj4A12 ASP 89 HA -0.00 -0.03 0.19 -0.75 4.63 4.03 2dj4A12 ASP 89 HB2 -0.01 0.28 -0.13 -0.04 2.71 2.81 2dj4A12 ASP 89 HB3 -0.00 0.00 0.20 -0.04 2.70 2.86 2dj4A12 GLU 90 H 0.04 -0.12 -0.54 -0.55 8.60 7.43 2dj4A12 GLU 90 HA 0.02 0.11 0.67 -0.75 4.29 4.34 2dj4A12 GLU 90 HB2 0.07 0.18 0.03 -0.04 2.09 2.33 2dj4A12 GLU 90 HB3 0.04 0.01 -0.05 -0.04 1.99 1.95 2dj4A12 GLU 90 HG2 0.02 0.17 -0.07 -0.04 2.34 2.42 2dj4A12 GLU 90 HG3 0.03 0.20 -0.35 -0.04 2.34 2.18 2dj4A12 GLU 91 H 0.02 0.15 0.01 -0.55 8.60 8.23 2dj4A12 GLU 91 HA 0.05 -0.04 0.50 -0.75 4.29 4.05 2dj4A12 GLU 91 HB2 0.01 -0.04 0.13 -0.04 2.09 2.14 2dj4A12 GLU 91 HB3 0.00 0.21 -0.02 -0.04 1.99 2.14 2dj4A12 GLU 91 HG2 0.02 0.05 -0.05 -0.04 2.34 2.31 2dj4A12 GLU 91 HG3 0.02 -0.13 -0.04 -0.04 2.34 2.15 2dj4A12 ILE 92 H 0.07 0.11 0.31 -0.55 8.25 8.19 2dj4A12 ILE 92 HA 0.03 0.20 0.42 -0.75 4.18 4.07 2dj4A12 ILE 92 HB 0.04 0.10 0.15 -0.04 1.89 2.13 2dj4A12 ILE 92 HG12 0.13 0.18 0.04 -0.04 1.49 1.81 2dj4A12 ILE 92 HG13 0.02 -0.29 -0.10 -0.04 1.21 0.80 2dj4A12 ILE 92 HG23 0.06 -0.00 -0.01 -0.04 0.93 0.94 2dj4A12 ILE 92 HD13 0.34 0.04 -0.20 -0.04 0.88 1.02 2dj4A12 PRO 93 HA -0.04 0.13 0.43 -0.51 4.44 4.45 2dj4A12 PRO 93 HB2 -0.03 0.02 0.12 -0.04 2.28 2.35 2dj4A12 PRO 93 HB3 -0.02 -0.00 0.14 -0.04 2.02 2.10 2dj4A12 PRO 93 HG2 -0.01 0.07 0.02 -0.04 2.03 2.06 2dj4A12 PRO 93 HG3 -0.01 -0.02 0.14 -0.04 2.03 2.10 2dj4A12 PRO 93 HD2 -0.00 0.23 0.34 -0.04 3.68 4.20 2dj4A12 PRO 93 HD3 0.00 0.09 0.09 -0.04 3.65 3.79 2dj4A12 ARG 94 H -0.06 -0.02 -0.86 -0.55 8.46 6.96 2dj4A12 ARG 94 HA -0.23 0.21 0.85 -0.75 4.34 4.42 2dj4A12 ARG 94 HB2 0.10 -0.01 -0.04 -0.04 1.90 1.91 2dj4A12 ARG 94 HB3 -0.13 -0.03 0.11 -0.04 1.80 1.72 2dj4A12 ARG 94 HG2 -0.03 0.04 -0.07 -0.04 1.67 1.57 2dj4A12 ARG 94 HG3 -0.00 -0.02 -0.23 -0.04 1.67 1.38 2dj4A12 ARG 94 HD2 0.05 -0.00 -0.05 -0.04 3.22 3.17 2dj4A12 ARG 94 HD3 0.13 0.06 0.05 -0.04 3.22 3.42 2dj4A12 SER 95 H -0.18 0.41 -0.12 -0.55 8.46 8.03 2dj4A12 SER 95 HA -0.62 0.18 0.69 -0.75 4.49 3.99 2dj4A12 SER 95 HB2 0.21 -0.05 0.09 -0.04 3.95 4.15 2dj4A12 SER 95 HB3 0.02 0.08 0.15 -0.04 3.93 4.14 2dj4A12 PRO 96 HA 0.02 -0.04 0.35 -0.51 4.44 4.26 2dj4A12 PRO 96 HB2 -0.00 0.03 -0.16 -0.04 2.28 2.10 2dj4A12 PRO 96 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.93 2dj4A12 PRO 96 HG2 -0.05 0.04 -0.11 -0.04 2.03 1.86 2dj4A12 PRO 96 HG3 -0.03 0.02 -0.02 -0.04 2.03 1.97 2dj4A12 PRO 96 HD2 -0.08 0.14 0.23 -0.04 3.68 3.93 2dj4A12 PRO 96 HD3 -0.04 0.05 0.15 -0.04 3.65 3.77 2dj4A12 PHE 97 H 0.17 0.23 -0.05 -0.55 8.34 8.14 2dj4A12 PHE 97 HA -0.04 0.25 1.00 -0.75 4.62 5.08 2dj4A12 PHE 97 HB2 -0.10 0.07 0.24 -0.04 3.15 3.32 2dj4A12 PHE 97 HB3 -0.09 0.01 -0.03 -0.04 3.06 2.90 2dj4A12 PHE 97 HD2 -0.05 0.05 0.03 -0.04 7.28 7.27 2dj4A12 PHE 97 HE2 -0.01 -0.10 -0.10 -0.04 7.38 7.13 2dj4A12 PHE 97 HZ -0.01 -0.10 -0.16 -0.04 7.32 7.02 2dj4A12 LYS 98 H 0.02 0.22 0.08 -0.55 8.42 8.19 2dj4A12 LYS 98 HA 0.04 0.17 0.61 -0.75 4.32 4.39 2dj4A12 LYS 98 HB2 0.02 0.01 0.02 -0.04 1.87 1.88 2dj4A12 LYS 98 HB3 -0.00 0.01 0.05 -0.04 1.79 1.80 2dj4A12 LYS 98 HG2 0.01 -0.01 0.19 -0.04 1.46 1.61 2dj4A12 LYS 98 HG3 0.02 -0.01 0.15 -0.04 1.46 1.58 2dj4A12 LYS 98 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.67 2dj4A12 LYS 98 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 2dj4A12 LYS 98 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 2dj4A12 LYS 98 HE3 -0.05 0.04 0.04 -0.04 2.99 2.98 2dj4A12 VAL 99 H 0.06 0.39 0.11 -0.55 8.24 8.25 2dj4A12 VAL 99 HA 0.03 0.23 0.86 -0.75 4.13 4.50 2dj4A12 VAL 99 HB 0.04 -0.12 0.05 -0.04 2.12 2.05 2dj4A12 VAL 99 HG13 0.03 0.03 -0.19 -0.04 0.97 0.79 2dj4A12 VAL 99 HG23 -0.05 -0.01 -0.19 -0.04 0.95 0.66 2dj4A12 LYS 100 H 0.03 0.26 0.03 -0.55 8.42 8.18 2dj4A12 LYS 100 HA 0.05 0.02 0.66 -0.75 4.32 4.29 2dj4A12 LYS 100 HB2 0.03 -0.01 0.04 -0.04 1.87 1.88 2dj4A12 LYS 100 HB3 0.02 0.01 0.18 -0.04 1.79 1.95 2dj4A12 LYS 100 HG2 0.02 0.09 -0.24 -0.04 1.46 1.28 2dj4A12 LYS 100 HG3 0.03 -0.05 -0.10 -0.04 1.46 1.29 2dj4A12 LYS 100 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 2dj4A12 LYS 100 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 2dj4A12 LYS 100 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 2dj4A12 LYS 100 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 2dj4A12 VAL 101 H -0.00 0.47 0.35 -0.55 8.24 8.50 2dj4A12 VAL 101 HA -0.06 0.09 0.35 -0.75 4.13 3.75 2dj4A12 VAL 101 HB -0.21 -0.14 0.18 -0.04 2.12 1.91 2dj4A12 VAL 101 HG13 -0.16 -0.00 -0.32 -0.04 0.97 0.45 2dj4A12 VAL 101 HG23 -0.45 0.03 0.01 -0.04 0.95 0.49 2dj4A12 LEU 102 H -0.05 0.51 0.16 -0.55 8.37 8.44 2dj4A12 LEU 102 HA -0.01 0.14 0.93 -0.75 4.35 4.66 2dj4A12 LEU 102 HB2 -0.03 0.22 0.10 -0.04 1.64 1.90 2dj4A12 LEU 102 HB3 -0.01 0.02 0.04 -0.04 1.64 1.64 2dj4A12 LEU 102 HG -0.01 0.09 -0.12 -0.04 1.64 1.56 2dj4A12 LEU 102 HD13 -0.01 0.03 0.01 -0.04 0.93 0.91 2dj4A12 LEU 102 HD23 0.00 -0.03 0.02 -0.04 0.89 0.84 2dj4A12 PRO 103 HA 0.01 -0.06 0.53 -0.51 4.44 4.41 2dj4A12 PRO 103 HB2 0.08 0.00 0.08 -0.04 2.28 2.40 2dj4A12 PRO 103 HB3 0.05 -0.03 0.13 -0.04 2.02 2.13 2dj4A12 PRO 103 HG2 0.03 0.30 0.26 -0.04 2.03 2.58 2dj4A12 PRO 103 HG3 0.03 -0.02 0.13 -0.04 2.03 2.13 2dj4A12 PRO 103 HD2 0.01 0.13 0.25 -0.04 3.68 4.03 2dj4A12 PRO 103 HD3 0.01 0.12 0.23 -0.04 3.65 3.97 2dj4A12 THR 104 H -0.04 0.10 0.25 -0.55 8.28 8.04 2dj4A12 THR 104 HA -0.16 0.05 0.31 -0.75 4.39 3.83 2dj4A12 THR 104 HB -0.32 -0.10 0.06 -0.04 4.32 3.91 2dj4A12 THR 104 HG23 -0.53 -0.01 -0.06 -0.04 1.22 0.59 2dj4A12 TYR 105 H 0.08 -0.13 -0.74 -0.55 8.29 6.95 2dj4A12 TYR 105 HA -0.01 0.18 0.88 -0.75 4.56 4.86 2dj4A12 TYR 105 HB2 -0.00 -0.04 -0.06 -0.04 3.06 2.92 2dj4A12 TYR 105 HB3 -0.00 -0.01 0.10 -0.04 2.98 3.02 2dj4A12 TYR 105 HD2 -0.00 -0.02 -0.03 -0.04 7.15 7.06 2dj4A12 TYR 105 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.78 2dj4A12 ASP 106 H 0.14 0.13 0.17 -0.55 8.40 8.30 2dj4A12 ASP 106 HA 0.05 0.24 0.94 -0.75 4.63 5.11 2dj4A12 ASP 106 HB2 0.03 0.11 -0.06 -0.04 2.71 2.75 2dj4A12 ASP 106 HB3 0.04 -0.03 0.03 -0.04 2.70 2.70 2dj4A12 ALA 107 H 0.03 0.21 0.08 -0.55 8.40 8.18 2dj4A12 ALA 107 HA 0.02 0.10 0.57 -0.75 4.34 4.27 2dj4A12 ALA 107 HB3 0.02 0.02 0.15 -0.04 1.41 1.56 2dj4A12 SER 108 H 0.02 0.42 0.06 -0.55 8.46 8.42 2dj4A12 SER 108 HA 0.01 0.07 0.10 -0.75 4.49 3.91 2dj4A12 SER 108 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 2dj4A12 SER 108 HB3 0.02 0.03 0.06 -0.04 3.93 4.00