============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 23 0.840 0.881 -11.188 10.892 -99.200 -91.000 PHE 34 1.000 1.579 0.938 -4.322 -99.200 -91.000 TYR 37 0.840 0.110 -1.626 -12.107 -99.200 -91.000 TYR 44 0.840 7.620 5.488 8.016 -99.200 -91.000 HIS 50 0.900 4.971 0.285 24.137 -99.200 -91.000 PHE 57 1.000 -0.831 4.600 9.952 -99.200 -91.000 PHE 59 1.000 2.053 7.995 5.548 -99.200 -91.000 PHE 62 1.000 3.770 5.308 -5.848 -99.200 -91.000 HIS 63 0.900 12.047 8.549 -8.217 -99.200 -91.000 TYR 92 0.840 -9.506 13.408 -3.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnmA7 GLY 1 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.62 2dnmA7 GLY 1 HA3 -0.01 -0.10 0.19 -0.51 4.01 3.59 2dnmA7 SER 2 H -0.01 0.07 0.07 -0.55 8.46 8.05 2dnmA7 SER 2 HA -0.00 0.09 0.61 -0.75 4.49 4.43 2dnmA7 SER 2 HB2 -0.01 0.05 -0.01 -0.04 3.95 3.94 2dnmA7 SER 2 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 2dnmA7 SER 3 H -0.00 0.16 0.16 -0.55 8.46 8.24 2dnmA7 SER 3 HA -0.01 0.16 0.91 -0.75 4.49 4.80 2dnmA7 SER 3 HB2 -0.00 -0.03 0.01 -0.04 3.95 3.89 2dnmA7 SER 3 HB3 -0.00 0.09 -0.06 -0.04 3.93 3.91 2dnmA7 GLY 4 H -0.01 0.12 0.07 -0.55 8.43 8.06 2dnmA7 GLY 4 HA2 -0.00 0.01 0.33 -0.51 4.01 3.84 2dnmA7 GLY 4 HA3 -0.00 0.21 0.94 -0.51 4.01 4.65 2dnmA7 SER 5 H -0.01 0.11 0.15 -0.55 8.46 8.17 2dnmA7 SER 5 HA -0.01 0.18 0.85 -0.75 4.49 4.76 2dnmA7 SER 5 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.85 2dnmA7 SER 5 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.90 2dnmA7 SER 6 H -0.01 0.17 0.09 -0.55 8.46 8.16 2dnmA7 SER 6 HA -0.01 0.13 0.75 -0.75 4.49 4.61 2dnmA7 SER 6 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 2dnmA7 SER 6 HB3 -0.01 -0.00 0.20 -0.04 3.93 4.08 2dnmA7 GLY 7 H -0.01 0.36 0.15 -0.55 8.43 8.38 2dnmA7 GLY 7 HA2 -0.01 0.03 0.41 -0.51 4.01 3.93 2dnmA7 GLY 7 HA3 -0.01 0.07 0.26 -0.51 4.01 3.82 2dnmA7 PRO 8 HA -0.00 -0.03 0.36 -0.51 4.44 4.26 2dnmA7 PRO 8 HB2 -0.01 0.19 -0.00 -0.04 2.28 2.41 2dnmA7 PRO 8 HB3 -0.00 -0.05 0.13 -0.04 2.02 2.05 2dnmA7 PRO 8 HG2 -0.01 0.06 0.08 -0.04 2.03 2.11 2dnmA7 PRO 8 HG3 -0.00 0.01 0.10 -0.04 2.03 2.09 2dnmA7 PRO 8 HD2 -0.01 0.16 0.18 -0.04 3.68 3.96 2dnmA7 PRO 8 HD3 -0.01 0.10 0.18 -0.04 3.65 3.88 2dnmA7 ASP 9 H -0.00 0.06 0.16 -0.55 8.40 8.07 2dnmA7 ASP 9 HA -0.00 0.10 0.39 -0.75 4.63 4.36 2dnmA7 ASP 9 HB2 0.00 -0.08 0.14 -0.04 2.71 2.73 2dnmA7 ASP 9 HB3 0.00 0.01 0.04 -0.04 2.70 2.72 2dnmA7 VAL 10 H -0.02 -0.01 -0.16 -0.55 8.24 7.50 2dnmA7 VAL 10 HA -0.05 0.02 0.52 -0.75 4.13 3.87 2dnmA7 VAL 10 HB -0.04 0.03 -0.02 -0.04 2.12 2.05 2dnmA7 VAL 10 HG13 -0.09 -0.04 -0.16 -0.04 0.97 0.65 2dnmA7 VAL 10 HG23 -0.09 0.00 -0.03 -0.04 0.95 0.80 2dnmA7 ASP 11 H -0.04 -0.07 0.14 -0.55 8.40 7.88 2dnmA7 ASP 11 HA -0.03 0.24 0.85 -0.75 4.63 4.93 2dnmA7 ASP 11 HB2 -0.03 0.01 -0.05 -0.04 2.71 2.60 2dnmA7 ASP 11 HB3 -0.02 0.14 -0.15 -0.04 2.70 2.63 2dnmA7 GLY 12 H -0.04 -0.00 0.04 -0.55 8.43 7.88 2dnmA7 GLY 12 HA2 -0.03 -0.02 0.25 -0.51 4.01 3.71 2dnmA7 GLY 12 HA3 -0.03 0.17 0.46 -0.51 4.01 4.09 2dnmA7 MET 13 H -0.03 0.07 0.12 -0.55 8.47 8.08 2dnmA7 MET 13 HA -0.01 0.11 0.54 -0.75 4.52 4.41 2dnmA7 MET 13 HB2 -0.01 0.19 0.33 -0.04 2.15 2.63 2dnmA7 MET 13 HB3 0.01 0.05 0.04 -0.04 2.03 2.08 2dnmA7 MET 13 HG2 -0.04 0.14 0.16 -0.04 2.63 2.84 2dnmA7 MET 13 HG3 -0.03 -0.02 0.08 -0.04 2.56 2.55 2dnmA7 MET 13 HE3 -0.35 0.04 0.03 -0.04 2.10 1.77 2dnmA7 ILE 14 H 0.04 0.17 0.15 -0.55 8.25 8.07 2dnmA7 ILE 14 HA -0.00 0.19 0.77 -0.75 4.18 4.38 2dnmA7 ILE 14 HB 0.06 -0.03 0.02 -0.04 1.89 1.89 2dnmA7 ILE 14 HG12 0.01 -0.07 -0.72 -0.04 1.49 0.67 2dnmA7 ILE 14 HG13 -0.02 -0.07 -0.17 -0.04 1.21 0.90 2dnmA7 ILE 14 HG23 -0.17 -0.00 -0.18 -0.04 0.93 0.54 2dnmA7 ILE 14 HD13 -0.03 0.02 0.05 -0.04 0.88 0.89 2dnmA7 THR 15 H 0.01 0.24 0.12 -0.55 8.28 8.09 2dnmA7 THR 15 HA 0.16 0.34 1.06 -0.75 4.39 5.20 2dnmA7 THR 15 HB 0.07 -0.02 0.08 -0.04 4.32 4.42 2dnmA7 THR 15 HG23 0.26 -0.01 -0.14 -0.04 1.22 1.30 2dnmA7 LEU 16 H 0.19 0.72 0.35 -0.55 8.37 9.08 2dnmA7 LEU 16 HA -0.06 0.06 0.96 -0.75 4.35 4.55 2dnmA7 LEU 16 HB2 -0.01 0.02 0.07 -0.04 1.64 1.67 2dnmA7 LEU 16 HB3 -0.15 0.09 -0.21 -0.04 1.64 1.32 2dnmA7 LEU 16 HG -0.53 -0.06 -0.36 -0.04 1.64 0.65 2dnmA7 LEU 16 HD13 -1.55 0.00 -0.14 -0.04 0.93 -0.79 2dnmA7 LEU 16 HD23 -0.28 0.01 -0.22 -0.04 0.89 0.35 2dnmA7 LYS 17 H -0.03 0.39 0.38 -0.55 8.42 8.61 2dnmA7 LYS 17 HA -0.11 0.28 0.99 -0.75 4.32 4.73 2dnmA7 LYS 17 HB2 -0.08 -0.14 0.12 -0.04 1.87 1.73 2dnmA7 LYS 17 HB3 -0.07 0.14 0.10 -0.04 1.79 1.92 2dnmA7 LYS 17 HG2 -0.10 -0.03 -0.15 -0.04 1.46 1.15 2dnmA7 LYS 17 HG3 -0.26 0.05 0.09 -0.04 1.46 1.30 2dnmA7 LYS 17 HD2 -0.17 -0.05 0.01 -0.04 1.69 1.44 2dnmA7 LYS 17 HD3 -0.14 0.04 -0.01 -0.04 1.68 1.54 2dnmA7 LYS 17 HE2 -0.48 -0.00 -0.04 -0.04 2.99 2.42 2dnmA7 LYS 17 HE3 -0.39 -0.01 -0.03 -0.04 2.99 2.52 2dnmA7 VAL 18 H -0.02 0.42 0.30 -0.55 8.24 8.39 2dnmA7 VAL 18 HA 0.06 0.42 1.06 -0.75 4.13 4.92 2dnmA7 VAL 18 HB 0.10 -0.07 0.05 -0.04 2.12 2.16 2dnmA7 VAL 18 HG13 0.06 0.01 -0.29 -0.04 0.97 0.71 2dnmA7 VAL 18 HG23 0.31 0.02 -0.33 -0.04 0.95 0.91 2dnmA7 ASP 19 H 0.03 0.50 0.22 -0.55 8.40 8.60 2dnmA7 ASP 19 HA 0.07 0.23 0.86 -0.75 4.63 5.03 2dnmA7 ASP 19 HB2 0.02 0.07 0.13 -0.04 2.71 2.88 2dnmA7 ASP 19 HB3 0.04 -0.05 0.07 -0.04 2.70 2.72 2dnmA7 ASN 20 H 0.04 0.09 0.08 -0.55 8.53 8.19 2dnmA7 ASN 20 HA 0.01 0.02 0.31 -0.75 4.76 4.34 2dnmA7 ASN 20 HB2 0.01 -0.03 -0.14 -0.04 2.88 2.69 2dnmA7 ASN 20 HB3 0.01 0.07 0.14 -0.04 2.79 2.97 2dnmA7 ASN 20 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 2dnmA7 ASN 20 HD22 0.01 0.00 0.01 -0.04 7.74 7.73 2dnmA7 LEU 21 H -0.01 0.28 -0.02 -0.55 8.37 8.08 2dnmA7 LEU 21 HA -0.03 0.11 0.81 -0.75 4.35 4.49 2dnmA7 LEU 21 HB2 -0.03 0.08 -0.07 -0.04 1.64 1.59 2dnmA7 LEU 21 HB3 -0.04 0.01 -0.18 -0.04 1.64 1.39 2dnmA7 LEU 21 HG 0.00 0.08 -0.52 -0.04 1.64 1.16 2dnmA7 LEU 21 HD13 0.00 -0.03 -0.19 -0.04 0.93 0.67 2dnmA7 LEU 21 HD23 -0.02 -0.03 -0.13 -0.04 0.89 0.67 2dnmA7 THR 22 H -0.07 0.18 0.03 -0.55 8.28 7.88 2dnmA7 THR 22 HA -0.08 0.04 0.32 -0.75 4.39 3.92 2dnmA7 THR 22 HB -0.14 0.09 0.09 -0.04 4.32 4.33 2dnmA7 THR 22 HG23 -0.15 0.00 0.04 -0.04 1.22 1.07 2dnmA7 TYR 23 H 0.01 0.12 0.15 -0.55 8.29 8.02 2dnmA7 TYR 23 HA -0.04 0.13 0.32 -0.75 4.56 4.21 2dnmA7 TYR 23 HB2 -0.03 0.06 0.07 -0.04 3.06 3.11 2dnmA7 TYR 23 HB3 -0.02 0.03 0.14 -0.04 2.98 3.09 2dnmA7 TYR 23 HD2 -0.02 0.07 -0.20 -0.04 7.15 6.97 2dnmA7 TYR 23 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.81 2dnmA7 ARG 24 H -1.17 -0.06 -0.38 -0.55 8.46 6.29 2dnmA7 ARG 24 HA 0.03 0.02 0.31 -0.75 4.34 3.94 2dnmA7 ARG 24 HB2 -0.41 -0.08 -0.01 -0.04 1.90 1.36 2dnmA7 ARG 24 HB3 -0.15 -0.00 -0.09 -0.04 1.80 1.51 2dnmA7 ARG 24 HG2 0.00 0.04 0.03 -0.04 1.67 1.70 2dnmA7 ARG 24 HG3 -0.74 -0.04 0.02 -0.04 1.67 0.86 2dnmA7 ARG 24 HD2 -0.15 -0.01 -0.01 -0.04 3.22 3.00 2dnmA7 ARG 24 HD3 -0.06 0.01 -0.02 -0.04 3.22 3.10 2dnmA7 THR 25 H -0.15 0.32 -0.35 -0.55 8.28 7.55 2dnmA7 THR 25 HA -0.06 -0.15 0.27 -0.75 4.39 3.69 2dnmA7 THR 25 HB -0.05 0.17 -0.19 -0.04 4.32 4.21 2dnmA7 THR 25 HG23 -0.05 -0.06 -0.14 -0.04 1.22 0.94 2dnmA7 SER 26 H -0.04 0.01 0.19 -0.55 8.46 8.07 2dnmA7 SER 26 HA -0.02 0.30 0.69 -0.75 4.49 4.71 2dnmA7 SER 26 HB2 -0.02 -0.18 0.05 -0.04 3.95 3.76 2dnmA7 SER 26 HB3 -0.02 -0.07 0.12 -0.04 3.93 3.92 2dnmA7 PRO 27 HA -0.00 0.08 0.27 -0.51 4.44 4.28 2dnmA7 PRO 27 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.27 2dnmA7 PRO 27 HB3 0.00 0.09 0.06 -0.04 2.02 2.14 2dnmA7 PRO 27 HG2 -0.02 0.07 0.09 -0.04 2.03 2.13 2dnmA7 PRO 27 HG3 -0.03 0.09 0.06 -0.04 2.03 2.11 2dnmA7 PRO 27 HD2 -0.02 0.11 0.22 -0.04 3.68 3.96 2dnmA7 PRO 27 HD3 -0.03 0.26 0.17 -0.04 3.65 4.00 2dnmA7 ASP 28 H -0.02 0.13 -0.29 -0.55 8.40 7.68 2dnmA7 ASP 28 HA -0.02 0.09 0.37 -0.75 4.63 4.33 2dnmA7 ASP 28 HB2 -0.02 -0.05 0.09 -0.04 2.71 2.70 2dnmA7 ASP 28 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.68 2dnmA7 SER 29 H -0.03 0.11 -0.06 -0.55 8.46 7.93 2dnmA7 SER 29 HA -0.05 0.06 0.35 -0.75 4.49 4.10 2dnmA7 SER 29 HB2 -0.04 0.02 0.12 -0.04 3.95 4.00 2dnmA7 SER 29 HB3 -0.06 -0.06 0.14 -0.04 3.93 3.91 2dnmA7 LEU 30 H -0.05 0.48 -0.06 -0.55 8.37 8.19 2dnmA7 LEU 30 HA -0.15 0.02 0.26 -0.75 4.35 3.72 2dnmA7 LEU 30 HB2 -0.04 -0.02 -0.06 -0.04 1.64 1.48 2dnmA7 LEU 30 HB3 -0.01 0.07 -0.08 -0.04 1.64 1.58 2dnmA7 LEU 30 HG 0.07 -0.01 -0.22 -0.04 1.64 1.45 2dnmA7 LEU 30 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2dnmA7 LEU 30 HD23 0.06 -0.00 -0.17 -0.04 0.89 0.73 2dnmA7 ARG 31 H -0.04 0.40 -0.69 -0.55 8.46 7.57 2dnmA7 ARG 31 HA 0.02 0.01 0.58 -0.75 4.34 4.19 2dnmA7 ARG 31 HB2 -0.00 0.26 0.21 -0.04 1.90 2.32 2dnmA7 ARG 31 HB3 -0.02 0.06 0.16 -0.04 1.80 1.97 2dnmA7 ARG 31 HG2 -0.00 -0.10 0.05 -0.04 1.67 1.56 2dnmA7 ARG 31 HG3 0.01 -0.04 0.07 -0.04 1.67 1.67 2dnmA7 ARG 31 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2dnmA7 ARG 31 HD3 -0.01 0.01 0.01 -0.04 3.22 3.20 2dnmA7 ARG 32 H -0.06 0.61 0.18 -0.55 8.46 8.64 2dnmA7 ARG 32 HA -0.04 -0.03 0.41 -0.75 4.34 3.92 2dnmA7 ARG 32 HB2 -0.06 0.05 0.16 -0.04 1.90 2.01 2dnmA7 ARG 32 HB3 -0.06 -0.02 0.03 -0.04 1.80 1.72 2dnmA7 ARG 32 HG2 -0.04 -0.02 -0.01 -0.04 1.67 1.56 2dnmA7 ARG 32 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.59 2dnmA7 ARG 32 HD2 -0.03 0.21 0.07 -0.04 3.22 3.43 2dnmA7 ARG 32 HD3 -0.03 -0.11 -0.16 -0.04 3.22 2.88 2dnmA7 VAL 33 H -0.18 0.31 -0.81 -0.55 8.24 7.01 2dnmA7 VAL 33 HA -0.12 0.06 0.42 -0.75 4.13 3.73 2dnmA7 VAL 33 HB -0.64 0.29 0.05 -0.04 2.12 1.78 2dnmA7 VAL 33 HG13 -0.54 -0.01 -0.13 -0.04 0.97 0.24 2dnmA7 VAL 33 HG23 -0.17 0.01 -0.15 -0.04 0.95 0.60 2dnmA7 PHE 34 H -0.15 0.30 -0.11 -0.55 8.34 7.82 2dnmA7 PHE 34 HA 0.31 0.15 0.80 -0.75 4.62 5.12 2dnmA7 PHE 34 HB2 0.04 0.05 0.06 -0.04 3.15 3.26 2dnmA7 PHE 34 HB3 0.43 -0.04 0.00 -0.04 3.06 3.41 2dnmA7 PHE 34 HD2 0.16 0.00 -0.08 -0.04 7.28 7.33 2dnmA7 PHE 34 HE2 0.15 0.02 -0.15 -0.04 7.38 7.35 2dnmA7 PHE 34 HZ 0.12 -0.02 -0.18 -0.04 7.32 7.20 2dnmA7 GLU 35 H 0.09 0.58 0.12 -0.55 8.60 8.84 2dnmA7 GLU 35 HA 0.06 0.04 0.00 -0.75 4.29 3.64 2dnmA7 GLU 35 HB2 -0.01 0.00 0.05 -0.04 2.09 2.08 2dnmA7 GLU 35 HB3 -0.01 -0.02 -0.12 -0.04 1.99 1.79 2dnmA7 GLU 35 HG2 0.01 0.05 0.09 -0.04 2.34 2.45 2dnmA7 GLU 35 HG3 -0.01 -0.04 -0.18 -0.04 2.34 2.07 2dnmA7 LYS 36 H -0.04 0.18 -0.79 -0.55 8.42 7.21 2dnmA7 LYS 36 HA -0.16 -0.02 0.24 -0.75 4.32 3.63 2dnmA7 LYS 36 HB2 -0.44 0.10 -0.09 -0.04 1.87 1.40 2dnmA7 LYS 36 HB3 -0.71 -0.03 -0.08 -0.04 1.79 0.92 2dnmA7 LYS 36 HG2 -0.16 -0.08 0.01 -0.04 1.46 1.19 2dnmA7 LYS 36 HG3 -0.13 0.27 0.03 -0.04 1.46 1.59 2dnmA7 LYS 36 HD2 -0.24 -0.03 -0.02 -0.04 1.69 1.35 2dnmA7 LYS 36 HD3 -0.11 -0.07 -0.01 -0.04 1.68 1.45 2dnmA7 LYS 36 HE2 -0.04 -0.09 -0.00 -0.04 2.99 2.82 2dnmA7 LYS 36 HE3 -0.07 0.13 0.06 -0.04 2.99 3.07 2dnmA7 TYR 37 H 0.07 0.51 -0.30 -0.55 8.29 8.02 2dnmA7 TYR 37 HA 0.06 0.13 0.88 -0.75 4.56 4.88 2dnmA7 TYR 37 HB2 0.14 0.03 0.11 -0.04 3.06 3.30 2dnmA7 TYR 37 HB3 0.08 -0.09 0.04 -0.04 2.98 2.96 2dnmA7 TYR 37 HD2 0.12 0.02 0.02 -0.04 7.15 7.27 2dnmA7 TYR 37 HE2 0.07 0.06 -0.03 -0.04 6.85 6.91 2dnmA7 GLY 38 H 0.32 0.64 0.12 -0.55 8.43 8.96 2dnmA7 GLY 38 HA2 0.13 0.09 0.80 -0.51 4.01 4.52 2dnmA7 GLY 38 HA3 0.24 -0.11 0.15 -0.51 4.01 3.78 2dnmA7 ARG 39 H 0.05 0.06 0.09 -0.55 8.46 8.10 2dnmA7 ARG 39 HA -0.01 0.09 0.38 -0.75 4.34 4.05 2dnmA7 ARG 39 HB2 -0.06 0.05 -0.01 -0.04 1.90 1.84 2dnmA7 ARG 39 HB3 -0.04 0.07 0.08 -0.04 1.80 1.87 2dnmA7 ARG 39 HG2 -0.01 -0.12 0.10 -0.04 1.67 1.60 2dnmA7 ARG 39 HG3 -0.11 -0.04 -0.16 -0.04 1.67 1.32 2dnmA7 ARG 39 HD2 -0.24 -0.05 0.00 -0.04 3.22 2.90 2dnmA7 ARG 39 HD3 -0.23 0.06 -0.02 -0.04 3.22 2.98 2dnmA7 VAL 40 H -0.06 0.15 0.12 -0.55 8.24 7.89 2dnmA7 VAL 40 HA -0.58 0.25 0.94 -0.75 4.13 3.98 2dnmA7 VAL 40 HB -0.05 -0.04 0.16 -0.04 2.12 2.15 2dnmA7 VAL 40 HG13 -0.07 0.01 -0.23 -0.04 0.97 0.64 2dnmA7 VAL 40 HG23 -0.10 0.04 0.00 -0.04 0.95 0.85 2dnmA7 GLY 41 H -0.12 0.38 0.07 -0.55 8.43 8.21 2dnmA7 GLY 41 HA2 0.19 0.01 0.22 -0.51 4.01 3.92 2dnmA7 GLY 41 HA3 -0.00 -0.06 0.01 -0.51 4.01 3.44 2dnmA7 ASP 42 H -0.01 0.16 -0.16 -0.55 8.40 7.84 2dnmA7 ASP 42 HA 0.04 0.13 0.50 -0.75 4.63 4.54 2dnmA7 ASP 42 HB2 0.05 -0.07 -0.09 -0.04 2.71 2.56 2dnmA7 ASP 42 HB3 0.06 0.06 -0.01 -0.04 2.70 2.76 2dnmA7 VAL 43 H 0.06 0.20 0.10 -0.55 8.24 8.05 2dnmA7 VAL 43 HA 0.14 0.21 1.00 -0.75 4.13 4.72 2dnmA7 VAL 43 HB 0.05 -0.04 0.15 -0.04 2.12 2.24 2dnmA7 VAL 43 HG13 0.07 0.02 -0.11 -0.04 0.97 0.91 2dnmA7 VAL 43 HG23 0.04 -0.02 -0.06 -0.04 0.95 0.88 2dnmA7 TYR 44 H 0.27 0.79 0.37 -0.55 8.29 9.17 2dnmA7 TYR 44 HA 0.07 0.15 0.96 -0.75 4.56 4.99 2dnmA7 TYR 44 HB2 0.09 -0.00 -0.13 -0.04 3.06 2.98 2dnmA7 TYR 44 HB3 0.23 -0.04 0.11 -0.04 2.98 3.24 2dnmA7 TYR 44 HD2 0.22 -0.02 -0.11 -0.04 7.15 7.19 2dnmA7 TYR 44 HE2 0.12 0.00 -0.06 -0.04 6.85 6.87 2dnmA7 ILE 45 H -0.50 0.20 0.04 -0.55 8.25 7.44 2dnmA7 ILE 45 HA -0.10 0.17 0.99 -0.75 4.18 4.48 2dnmA7 ILE 45 HB -0.15 -0.01 0.09 -0.04 1.89 1.78 2dnmA7 ILE 45 HG12 -0.02 0.06 -0.20 -0.04 1.49 1.29 2dnmA7 ILE 45 HG13 -0.03 -0.12 -0.60 -0.04 1.21 0.42 2dnmA7 ILE 45 HG23 -0.11 0.06 -0.13 -0.04 0.93 0.71 2dnmA7 ILE 45 HD13 -0.03 0.00 -0.22 -0.04 0.88 0.59 2dnmA7 PRO 46 HA -0.10 -0.01 0.35 -0.51 4.44 4.17 2dnmA7 PRO 46 HB2 -0.36 -0.07 0.06 -0.04 2.28 1.86 2dnmA7 PRO 46 HB3 0.10 0.05 0.07 -0.04 2.02 2.19 2dnmA7 PRO 46 HG2 -0.24 0.06 0.01 -0.04 2.03 1.82 2dnmA7 PRO 46 HG3 0.63 0.02 0.01 -0.04 2.03 2.65 2dnmA7 PRO 46 HD2 -0.11 0.28 0.36 -0.04 3.68 4.17 2dnmA7 PRO 46 HD3 0.29 0.06 -0.08 -0.04 3.65 3.87 2dnmA7 ARG 47 H -0.05 0.11 0.18 -0.55 8.46 8.15 2dnmA7 ARG 47 HA -0.08 0.37 0.84 -0.75 4.34 4.71 2dnmA7 ARG 47 HB2 -0.05 -0.00 0.01 -0.04 1.90 1.82 2dnmA7 ARG 47 HB3 -0.09 0.06 -0.14 -0.04 1.80 1.59 2dnmA7 ARG 47 HG2 -0.04 -0.09 -0.00 -0.04 1.67 1.49 2dnmA7 ARG 47 HG3 -0.03 0.03 -0.31 -0.04 1.67 1.33 2dnmA7 ARG 47 HD2 -0.02 0.10 -0.14 -0.04 3.22 3.12 2dnmA7 ARG 47 HD3 -0.04 -0.02 -0.06 -0.04 3.22 3.06 2dnmA7 GLU 48 H -0.03 0.42 0.31 -0.55 8.60 8.75 2dnmA7 GLU 48 HA -0.01 0.05 0.56 -0.75 4.29 4.13 2dnmA7 GLU 48 HB2 0.00 0.13 0.28 -0.04 2.09 2.47 2dnmA7 GLU 48 HB3 0.04 -0.30 0.10 -0.04 1.99 1.78 2dnmA7 GLU 48 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 2dnmA7 GLU 48 HG3 -0.00 0.12 -0.04 -0.04 2.34 2.38 2dnmA7 PRO 49 HA -0.10 0.08 0.32 -0.51 4.44 4.22 2dnmA7 PRO 49 HB2 -0.65 -0.03 0.03 -0.04 2.28 1.59 2dnmA7 PRO 49 HB3 -0.21 0.03 0.10 -0.04 2.02 1.90 2dnmA7 PRO 49 HG2 -0.12 0.01 0.10 -0.04 2.03 1.98 2dnmA7 PRO 49 HG3 -0.07 0.06 0.12 -0.04 2.03 2.11 2dnmA7 PRO 49 HD2 -0.05 0.02 0.24 -0.04 3.68 3.85 2dnmA7 PRO 49 HD3 -0.02 0.23 0.29 -0.04 3.65 4.10 2dnmA7 HIS 50 H -0.16 -0.03 -0.37 -0.55 8.41 7.30 2dnmA7 HIS 50 HA -0.00 0.17 0.72 -0.75 4.63 4.76 2dnmA7 HIS 50 HB2 -0.00 -0.12 0.13 -0.04 3.26 3.23 2dnmA7 HIS 50 HB3 -0.00 0.02 0.02 -0.04 3.20 3.19 2dnmA7 HIS 50 HD2 0.00 -0.00 0.04 -0.04 6.97 6.96 2dnmA7 HIS 50 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 2dnmA7 THR 51 H 0.12 -0.03 0.05 -0.55 8.28 7.86 2dnmA7 THR 51 HA 0.02 0.12 0.67 -0.75 4.39 4.45 2dnmA7 THR 51 HB -0.01 0.03 0.02 -0.04 4.32 4.33 2dnmA7 THR 51 HG23 0.02 0.01 0.00 -0.04 1.22 1.21 2dnmA7 LYS 52 H -0.01 0.13 0.11 -0.55 8.42 8.10 2dnmA7 LYS 52 HA -0.02 0.20 0.55 -0.75 4.32 4.30 2dnmA7 LYS 52 HB2 -0.01 0.02 0.13 -0.04 1.87 1.97 2dnmA7 LYS 52 HB3 -0.02 -0.03 0.23 -0.04 1.79 1.93 2dnmA7 LYS 52 HG2 -0.03 0.02 0.09 -0.04 1.46 1.49 2dnmA7 LYS 52 HG3 -0.02 0.04 0.03 -0.04 1.46 1.46 2dnmA7 LYS 52 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.65 2dnmA7 LYS 52 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.67 2dnmA7 LYS 52 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.95 2dnmA7 LYS 52 HE3 -0.01 -0.00 0.09 -0.04 2.99 3.02 2dnmA7 ALA 53 H -0.02 0.41 -0.40 -0.55 8.40 7.85 2dnmA7 ALA 53 HA -0.02 0.26 0.93 -0.75 4.34 4.75 2dnmA7 ALA 53 HB3 -0.02 -0.02 -0.03 -0.04 1.41 1.30 2dnmA7 PRO 54 HA -0.12 0.48 0.58 -0.51 4.44 4.87 2dnmA7 PRO 54 HB2 -0.09 -0.07 -0.09 -0.04 2.28 1.99 2dnmA7 PRO 54 HB3 -0.09 0.08 0.02 -0.04 2.02 1.99 2dnmA7 PRO 54 HG2 0.03 -0.06 -0.02 -0.04 2.03 1.93 2dnmA7 PRO 54 HG3 -0.00 0.21 0.03 -0.04 2.03 2.22 2dnmA7 PRO 54 HD2 0.03 -0.00 0.23 -0.04 3.68 3.90 2dnmA7 PRO 54 HD3 -0.01 0.21 0.22 -0.04 3.65 4.03 2dnmA7 ARG 55 H -0.24 0.17 0.15 -0.55 8.46 7.98 2dnmA7 ARG 55 HA -0.05 0.20 0.81 -0.75 4.34 4.54 2dnmA7 ARG 55 HB2 -0.35 -0.00 0.13 -0.04 1.90 1.64 2dnmA7 ARG 55 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.68 2dnmA7 ARG 55 HG2 0.02 -0.01 0.01 -0.04 1.67 1.64 2dnmA7 ARG 55 HG3 -0.04 0.06 -0.16 -0.04 1.67 1.49 2dnmA7 ARG 55 HD2 -0.06 0.04 -0.13 -0.04 3.22 3.02 2dnmA7 ARG 55 HD3 0.10 -0.03 -0.03 -0.04 3.22 3.22 2dnmA7 GLY 56 H -0.27 0.12 0.14 -0.55 8.43 7.87 2dnmA7 GLY 56 HA2 -0.03 0.11 0.33 -0.51 4.01 3.91 2dnmA7 GLY 56 HA3 0.02 0.09 0.53 -0.51 4.01 4.13 2dnmA7 PHE 57 H -0.33 0.04 0.18 -0.55 8.34 7.68 2dnmA7 PHE 57 HA -0.06 0.42 1.02 -0.75 4.62 5.24 2dnmA7 PHE 57 HB2 -0.18 0.05 0.05 -0.04 3.15 3.03 2dnmA7 PHE 57 HB3 -0.06 -0.05 0.03 -0.04 3.06 2.93 2dnmA7 PHE 57 HD2 -0.14 0.02 -0.17 -0.04 7.28 6.95 2dnmA7 PHE 57 HE2 0.14 0.01 -0.04 -0.04 7.38 7.45 2dnmA7 PHE 57 HZ 0.10 0.02 -0.02 -0.04 7.32 7.38 2dnmA7 ALA 58 H 0.03 0.28 0.34 -0.55 8.40 8.50 2dnmA7 ALA 58 HA 0.04 0.12 0.84 -0.75 4.34 4.58 2dnmA7 ALA 58 HB3 0.03 0.05 0.04 -0.04 1.41 1.49 2dnmA7 PHE 59 H 0.32 0.69 0.37 -0.55 8.34 9.17 2dnmA7 PHE 59 HA 0.17 0.27 1.08 -0.75 4.62 5.38 2dnmA7 PHE 59 HB2 0.28 -0.03 0.10 -0.04 3.15 3.46 2dnmA7 PHE 59 HB3 0.12 -0.02 -0.03 -0.04 3.06 3.09 2dnmA7 PHE 59 HD2 0.23 -0.02 -0.10 -0.04 7.28 7.35 2dnmA7 PHE 59 HE2 0.14 -0.01 -0.07 -0.04 7.38 7.39 2dnmA7 PHE 59 HZ -0.03 0.00 -0.06 -0.04 7.32 7.19 2dnmA7 VAL 60 H 0.31 0.37 0.29 -0.55 8.24 8.67 2dnmA7 VAL 60 HA 0.22 0.23 1.09 -0.75 4.13 4.91 2dnmA7 VAL 60 HB 0.38 -0.02 0.12 -0.04 2.12 2.56 2dnmA7 VAL 60 HG13 0.07 0.02 -0.15 -0.04 0.97 0.88 2dnmA7 VAL 60 HG23 0.41 0.06 -0.28 -0.04 0.95 1.10 2dnmA7 ARG 61 H 0.10 0.66 0.30 -0.55 8.46 8.97 2dnmA7 ARG 61 HA 0.20 0.34 0.93 -0.75 4.34 5.06 2dnmA7 ARG 61 HB2 0.03 -0.10 0.14 -0.04 1.90 1.94 2dnmA7 ARG 61 HB3 0.02 -0.02 0.00 -0.04 1.80 1.77 2dnmA7 ARG 61 HG2 0.08 -0.02 -0.13 -0.04 1.67 1.56 2dnmA7 ARG 61 HG3 0.02 0.04 -0.10 -0.04 1.67 1.58 2dnmA7 ARG 61 HD2 -0.01 -0.09 -0.10 -0.04 3.22 2.98 2dnmA7 ARG 61 HD3 0.05 0.07 -0.12 -0.04 3.22 3.17 2dnmA7 PHE 62 H 0.25 0.51 0.41 -0.55 8.34 8.95 2dnmA7 PHE 62 HA 0.08 0.05 1.01 -0.75 4.62 5.01 2dnmA7 PHE 62 HB2 -0.02 0.04 0.05 -0.04 3.15 3.18 2dnmA7 PHE 62 HB3 0.02 -0.04 0.04 -0.04 3.06 3.04 2dnmA7 PHE 62 HD2 -0.02 -0.03 -0.34 -0.04 7.28 6.84 2dnmA7 PHE 62 HE2 -0.18 0.02 -0.16 -0.04 7.38 7.02 2dnmA7 PHE 62 HZ -1.68 0.01 -0.12 -0.04 7.32 5.50 2dnmA7 HIS 63 H 0.28 0.21 0.15 -0.55 8.41 8.51 2dnmA7 HIS 63 HA 0.05 0.10 0.63 -0.75 4.63 4.66 2dnmA7 HIS 63 HB2 0.05 -0.03 0.14 -0.04 3.26 3.38 2dnmA7 HIS 63 HB3 0.04 0.04 -0.01 -0.04 3.20 3.22 2dnmA7 HIS 63 HD2 -0.01 -0.05 -0.18 -0.04 6.97 6.69 2dnmA7 HIS 63 HE1 0.01 0.02 -0.02 -0.04 7.75 7.71 2dnmA7 ASP 64 H 0.21 0.02 0.07 -0.55 8.40 8.15 2dnmA7 ASP 64 HA 0.08 0.30 0.84 -0.75 4.63 5.10 2dnmA7 ASP 64 HB2 0.11 0.01 0.08 -0.04 2.71 2.87 2dnmA7 ASP 64 HB3 0.07 -0.24 0.16 -0.04 2.70 2.64 2dnmA7 ARG 65 H 0.04 0.10 0.18 -0.55 8.46 8.22 2dnmA7 ARG 65 HA -0.02 0.27 0.82 -0.75 4.34 4.66 2dnmA7 ARG 65 HB2 -0.00 0.11 -0.01 -0.04 1.90 1.96 2dnmA7 ARG 65 HB3 0.00 -0.03 0.11 -0.04 1.80 1.85 2dnmA7 ARG 65 HG2 -0.02 -0.01 -0.16 -0.04 1.67 1.45 2dnmA7 ARG 65 HG3 -0.04 -0.00 0.03 -0.04 1.67 1.61 2dnmA7 ARG 65 HD2 -0.01 0.06 -0.01 -0.04 3.22 3.22 2dnmA7 ARG 65 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 2dnmA7 ARG 66 H 0.02 0.05 0.16 -0.55 8.46 8.14 2dnmA7 ARG 66 HA -0.01 0.16 0.46 -0.75 4.34 4.20 2dnmA7 ARG 66 HB2 0.01 0.07 0.13 -0.04 1.90 2.07 2dnmA7 ARG 66 HB3 0.03 -0.06 0.16 -0.04 1.80 1.88 2dnmA7 ARG 66 HG2 0.02 0.05 -0.03 -0.04 1.67 1.67 2dnmA7 ARG 66 HG3 0.02 0.02 -0.30 -0.04 1.67 1.36 2dnmA7 ARG 66 HD2 0.00 0.04 -0.01 -0.04 3.22 3.21 2dnmA7 ARG 66 HD3 -0.00 -0.02 0.06 -0.04 3.22 3.21 2dnmA7 ASP 67 H 0.05 0.03 -0.13 -0.55 8.40 7.81 2dnmA7 ASP 67 HA 0.08 0.16 0.29 -0.75 4.63 4.40 2dnmA7 ASP 67 HB2 0.13 -0.13 -0.03 -0.04 2.71 2.64 2dnmA7 ASP 67 HB3 0.17 0.09 -0.11 -0.04 2.70 2.81 2dnmA7 ALA 68 H -0.00 0.00 -0.82 -0.55 8.40 7.04 2dnmA7 ALA 68 HA -0.25 0.11 0.40 -0.75 4.34 3.84 2dnmA7 ALA 68 HB3 -0.50 0.06 -0.03 -0.04 1.41 0.90 2dnmA7 GLN 69 H -0.09 0.37 -0.18 -0.55 8.47 8.03 2dnmA7 GLN 69 HA -0.12 0.02 0.39 -0.75 4.36 3.90 2dnmA7 GLN 69 HB2 -0.05 0.13 0.26 -0.04 2.15 2.44 2dnmA7 GLN 69 HB3 -0.05 -0.00 -0.01 -0.04 2.02 1.91 2dnmA7 GLN 69 HG2 -0.07 0.06 0.05 -0.04 2.40 2.40 2dnmA7 GLN 69 HG3 -0.03 -0.05 0.01 -0.04 2.39 2.28 2dnmA7 GLN 69 HE21 -0.01 0.01 0.02 -0.04 6.97 6.94 2dnmA7 GLN 69 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.63 2dnmA7 ASP 70 H -0.07 0.36 -0.25 -0.55 8.40 7.90 2dnmA7 ASP 70 HA -0.12 0.04 0.37 -0.75 4.63 4.17 2dnmA7 ASP 70 HB2 -0.04 0.01 0.08 -0.04 2.71 2.72 2dnmA7 ASP 70 HB3 -0.15 0.07 0.01 -0.04 2.70 2.59 2dnmA7 ALA 71 H -0.11 0.28 -0.23 -0.55 8.40 7.80 2dnmA7 ALA 71 HA -0.32 0.06 0.35 -0.75 4.34 3.68 2dnmA7 ALA 71 HB3 0.24 0.03 0.09 -0.04 1.41 1.74 2dnmA7 GLU 72 H -0.17 0.55 -0.19 -0.55 8.60 8.25 2dnmA7 GLU 72 HA -0.04 0.04 0.37 -0.75 4.29 3.91 2dnmA7 GLU 72 HB2 -0.22 0.03 0.08 -0.04 2.09 1.94 2dnmA7 GLU 72 HB3 -0.11 -0.00 0.18 -0.04 1.99 2.01 2dnmA7 GLU 72 HG2 -0.09 0.23 0.09 -0.04 2.34 2.53 2dnmA7 GLU 72 HG3 -0.13 -0.18 0.04 -0.04 2.34 2.03 2dnmA7 ALA 73 H -0.09 0.48 0.00 -0.55 8.40 8.25 2dnmA7 ALA 73 HA -0.03 0.02 0.36 -0.75 4.34 3.94 2dnmA7 ALA 73 HB3 -0.05 -0.02 0.09 -0.04 1.41 1.38 2dnmA7 ALA 74 H -0.13 0.59 -0.16 -0.55 8.40 8.15 2dnmA7 ALA 74 HA -0.05 -0.06 0.31 -0.75 4.34 3.79 2dnmA7 ALA 74 HB3 -0.22 -0.02 0.05 -0.04 1.41 1.19 2dnmA7 MET 75 H 0.01 0.48 -0.38 -0.55 8.47 8.03 2dnmA7 MET 75 HA 0.06 -0.05 0.55 -0.75 4.52 4.33 2dnmA7 MET 75 HB2 0.16 0.23 0.26 -0.04 2.15 2.76 2dnmA7 MET 75 HB3 0.12 -0.14 0.06 -0.04 2.03 2.03 2dnmA7 MET 75 HG2 0.16 0.00 -0.05 -0.04 2.63 2.70 2dnmA7 MET 75 HG3 0.33 -0.06 -0.07 -0.04 2.56 2.71 2dnmA7 MET 75 HE3 0.02 0.01 -0.04 -0.04 2.10 2.05 2dnmA7 ASP 76 H 0.04 0.46 0.27 -0.55 8.40 8.62 2dnmA7 ASP 76 HA 0.02 -0.18 0.45 -0.75 4.63 4.16 2dnmA7 ASP 76 HB2 -0.00 0.00 0.02 -0.04 2.71 2.69 2dnmA7 ASP 76 HB3 -0.01 0.16 0.11 -0.04 2.70 2.92 2dnmA7 GLY 77 H 0.01 0.03 0.28 -0.55 8.43 8.21 2dnmA7 GLY 77 HA2 0.01 -0.11 0.35 -0.51 4.01 3.75 2dnmA7 GLY 77 HA3 0.01 0.15 0.90 -0.51 4.01 4.56 2dnmA7 ALA 78 H 0.02 -0.02 0.24 -0.55 8.40 8.09 2dnmA7 ALA 78 HA 0.01 0.19 0.95 -0.75 4.34 4.75 2dnmA7 ALA 78 HB3 0.02 0.04 0.10 -0.04 1.41 1.54 2dnmA7 GLU 79 H 0.01 0.19 0.12 -0.55 8.60 8.37 2dnmA7 GLU 79 HA 0.00 0.29 0.94 -0.75 4.29 4.77 2dnmA7 GLU 79 HB2 0.00 0.05 -0.03 -0.04 2.09 2.08 2dnmA7 GLU 79 HB3 0.00 -0.01 0.21 -0.04 1.99 2.15 2dnmA7 GLU 79 HG2 -0.00 -0.10 -0.10 -0.04 2.34 2.10 2dnmA7 GLU 79 HG3 0.00 0.03 -0.11 -0.04 2.34 2.22 2dnmA7 LEU 80 H -0.00 0.67 0.20 -0.55 8.37 8.69 2dnmA7 LEU 80 HA -0.01 0.14 0.99 -0.75 4.35 4.71 2dnmA7 LEU 80 HB2 -0.01 0.01 0.07 -0.04 1.64 1.67 2dnmA7 LEU 80 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.55 2dnmA7 LEU 80 HG 0.00 0.01 -0.38 -0.04 1.64 1.23 2dnmA7 LEU 80 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 2dnmA7 LEU 80 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 2dnmA7 ASP 81 H -0.02 0.22 0.15 -0.55 8.40 8.21 2dnmA7 ASP 81 HA -0.02 0.05 0.34 -0.75 4.63 4.25 2dnmA7 ASP 81 HB2 -0.03 0.24 0.06 -0.04 2.71 2.93 2dnmA7 ASP 81 HB3 -0.04 -0.00 0.22 -0.04 2.70 2.84 2dnmA7 GLY 82 H -0.01 0.06 -0.39 -0.55 8.43 7.54 2dnmA7 GLY 82 HA2 -0.00 0.01 0.22 -0.51 4.01 3.73 2dnmA7 GLY 82 HA3 -0.01 0.09 0.42 -0.51 4.01 4.00 2dnmA7 ARG 83 H -0.01 0.33 -0.68 -0.55 8.46 7.55 2dnmA7 ARG 83 HA -0.00 0.19 0.89 -0.75 4.34 4.66 2dnmA7 ARG 83 HB2 -0.01 0.09 0.02 -0.04 1.90 1.96 2dnmA7 ARG 83 HB3 -0.00 -0.08 0.03 -0.04 1.80 1.71 2dnmA7 ARG 83 HG2 -0.01 0.08 -0.28 -0.04 1.67 1.41 2dnmA7 ARG 83 HG3 -0.01 -0.04 -0.04 -0.04 1.67 1.54 2dnmA7 ARG 83 HD2 0.00 -0.05 0.02 -0.04 3.22 3.15 2dnmA7 ARG 83 HD3 -0.00 0.07 0.08 -0.04 3.22 3.33 2dnmA7 GLU 84 H 0.00 0.13 0.06 -0.55 8.60 8.25 2dnmA7 GLU 84 HA 0.00 0.44 1.01 -0.75 4.29 4.99 2dnmA7 GLU 84 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 2dnmA7 GLU 84 HB3 0.01 -0.06 0.21 -0.04 1.99 2.10 2dnmA7 GLU 84 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 2dnmA7 GLU 84 HG3 0.01 0.19 0.03 -0.04 2.34 2.52 2dnmA7 LEU 85 H 0.00 0.22 -0.09 -0.55 8.37 7.96 2dnmA7 LEU 85 HA 0.01 0.10 0.34 -0.75 4.35 4.05 2dnmA7 LEU 85 HB2 0.02 -0.03 0.07 -0.04 1.64 1.66 2dnmA7 LEU 85 HB3 0.02 0.02 -0.09 -0.04 1.64 1.55 2dnmA7 LEU 85 HG -0.01 0.02 0.03 -0.04 1.64 1.64 2dnmA7 LEU 85 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 2dnmA7 LEU 85 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.87 2dnmA7 ARG 86 H 0.02 0.24 0.11 -0.55 8.46 8.28 2dnmA7 ARG 86 HA 0.01 0.13 0.65 -0.75 4.34 4.38 2dnmA7 ARG 86 HB2 0.01 0.04 0.13 -0.04 1.90 2.04 2dnmA7 ARG 86 HB3 0.01 -0.18 0.29 -0.04 1.80 1.87 2dnmA7 ARG 86 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.61 2dnmA7 ARG 86 HG3 -0.01 0.03 -0.04 -0.04 1.67 1.60 2dnmA7 ARG 86 HD2 0.00 0.05 -0.00 -0.04 3.22 3.23 2dnmA7 ARG 86 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 2dnmA7 VAL 87 H 0.04 0.39 0.04 -0.55 8.24 8.16 2dnmA7 VAL 87 HA 0.09 0.21 0.83 -0.75 4.13 4.51 2dnmA7 VAL 87 HB 0.12 -0.04 0.24 -0.04 2.12 2.40 2dnmA7 VAL 87 HG13 0.40 0.00 -0.14 -0.04 0.97 1.20 2dnmA7 VAL 87 HG23 0.10 0.01 -0.21 -0.04 0.95 0.81 2dnmA7 GLN 88 H -0.01 0.70 0.23 -0.55 8.47 8.85 2dnmA7 GLN 88 HA -0.07 0.12 0.81 -0.75 4.36 4.47 2dnmA7 GLN 88 HB2 -0.10 -0.04 0.08 -0.04 2.15 2.04 2dnmA7 GLN 88 HB3 -0.04 -0.01 -0.23 -0.04 2.02 1.70 2dnmA7 GLN 88 HG2 -0.05 -0.00 -0.10 -0.04 2.40 2.20 2dnmA7 GLN 88 HG3 -0.10 0.15 -0.40 -0.04 2.39 2.00 2dnmA7 GLN 88 HE21 -0.10 -0.06 -0.04 -0.04 6.97 6.73 2dnmA7 GLN 88 HE22 -0.19 0.15 -0.07 -0.04 7.69 7.54 2dnmA7 VAL 89 H -0.14 0.12 0.12 -0.55 8.24 7.80 2dnmA7 VAL 89 HA -0.09 -0.02 0.69 -0.75 4.13 3.95 2dnmA7 VAL 89 HB -0.18 -0.00 0.02 -0.04 2.12 1.92 2dnmA7 VAL 89 HG13 -0.08 0.05 0.08 -0.04 0.97 0.98 2dnmA7 VAL 89 HG23 -0.15 -0.01 0.04 -0.04 0.95 0.79 2dnmA7 ALA 90 H -0.01 0.17 0.24 -0.55 8.40 8.24 2dnmA7 ALA 90 HA -0.04 0.03 0.37 -0.75 4.34 3.95 2dnmA7 ALA 90 HB3 0.09 0.01 0.10 -0.04 1.41 1.57 2dnmA7 ARG 91 H -0.05 0.13 -0.03 -0.55 8.46 7.95 2dnmA7 ARG 91 HA -0.13 0.18 0.82 -0.75 4.34 4.46 2dnmA7 ARG 91 HB2 -0.00 -0.05 0.12 -0.04 1.90 1.93 2dnmA7 ARG 91 HB3 -0.02 -0.02 -0.14 -0.04 1.80 1.58 2dnmA7 ARG 91 HG2 -0.00 -0.09 -0.02 -0.04 1.67 1.52 2dnmA7 ARG 91 HG3 -0.00 0.15 -0.23 -0.04 1.67 1.54 2dnmA7 ARG 91 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 2dnmA7 ARG 91 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.16 2dnmA7 TYR 92 H 0.01 0.08 0.12 -0.55 8.29 7.95 2dnmA7 TYR 92 HA -0.02 0.11 0.46 -0.75 4.56 4.36 2dnmA7 TYR 92 HB2 -0.01 -0.00 0.09 -0.04 3.06 3.09 2dnmA7 TYR 92 HB3 -0.02 -0.05 0.04 -0.04 2.98 2.92 2dnmA7 TYR 92 HD2 -0.02 -0.01 0.04 -0.04 7.15 7.12 2dnmA7 TYR 92 HE2 -0.02 0.01 -0.00 -0.04 6.85 6.80 2dnmA7 GLY 93 H 0.19 0.16 0.07 -0.55 8.43 8.30 2dnmA7 GLY 93 HA2 0.05 0.12 0.74 -0.51 4.01 4.41 2dnmA7 GLY 93 HA3 0.04 0.07 0.28 -0.51 4.01 3.89 2dnmA7 ARG 94 H 0.02 0.16 0.06 -0.55 8.46 8.14 2dnmA7 ARG 94 HA -0.01 0.03 0.51 -0.75 4.34 4.11 2dnmA7 ARG 94 HB2 -0.00 -0.02 0.10 -0.04 1.90 1.94 2dnmA7 ARG 94 HB3 -0.00 0.02 0.06 -0.04 1.80 1.83 2dnmA7 ARG 94 HG2 -0.02 0.08 -0.12 -0.04 1.67 1.58 2dnmA7 ARG 94 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.60 2dnmA7 ARG 94 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 2dnmA7 ARG 94 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 2dnmA7 ARG 95 H -0.01 0.12 0.22 -0.55 8.46 8.24 2dnmA7 ARG 95 HA -0.00 0.12 0.69 -0.75 4.34 4.40 2dnmA7 ARG 95 HB2 -0.00 0.04 0.09 -0.04 1.90 1.99 2dnmA7 ARG 95 HB3 -0.01 -0.04 0.20 -0.04 1.80 1.92 2dnmA7 ARG 95 HG2 -0.01 -0.02 -0.33 -0.04 1.67 1.28 2dnmA7 ARG 95 HG3 -0.00 0.04 -0.04 -0.04 1.67 1.62 2dnmA7 ARG 95 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.13 2dnmA7 ARG 95 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 2dnmA7 ASP 96 H -0.00 0.25 0.21 -0.55 8.40 8.31 2dnmA7 ASP 96 HA -0.01 0.16 0.96 -0.75 4.63 4.99 2dnmA7 ASP 96 HB2 -0.01 0.01 0.03 -0.04 2.71 2.71 2dnmA7 ASP 96 HB3 -0.01 0.00 -0.12 -0.04 2.70 2.54 2dnmA7 LEU 97 H -0.01 0.24 0.20 -0.55 8.37 8.25 2dnmA7 LEU 97 HA -0.00 0.17 0.78 -0.75 4.35 4.54 2dnmA7 LEU 97 HB2 -0.00 -0.02 -0.05 -0.04 1.64 1.53 2dnmA7 LEU 97 HB3 -0.00 0.02 -0.04 -0.04 1.64 1.58 2dnmA7 LEU 97 HG -0.00 0.09 -0.46 -0.04 1.64 1.22 2dnmA7 LEU 97 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2dnmA7 LEU 97 HD23 -0.00 0.01 0.05 -0.04 0.89 0.91 2dnmA7 SER 98 H -0.00 0.24 0.13 -0.55 8.46 8.28 2dnmA7 SER 98 HA -0.00 0.13 0.91 -0.75 4.49 4.78 2dnmA7 SER 98 HB2 -0.00 -0.00 -0.14 -0.04 3.95 3.76 2dnmA7 SER 98 HB3 -0.00 0.02 0.06 -0.04 3.93 3.97 2dnmA7 GLY 99 H -0.00 0.14 0.08 -0.55 8.43 8.10 2dnmA7 GLY 99 HA2 -0.00 0.05 0.34 -0.51 4.01 3.88 2dnmA7 GLY 99 HA3 -0.00 0.21 0.77 -0.51 4.01 4.47 2dnmA7 PRO 100 HA -0.00 0.07 0.49 -0.51 4.44 4.48 2dnmA7 PRO 100 HB2 -0.00 0.05 0.04 -0.04 2.28 2.33 2dnmA7 PRO 100 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2dnmA7 PRO 100 HG2 -0.00 0.04 0.14 -0.04 2.03 2.16 2dnmA7 PRO 100 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 2dnmA7 PRO 100 HD2 -0.00 0.13 0.16 -0.04 3.68 3.93 2dnmA7 PRO 100 HD3 -0.00 0.10 0.16 -0.04 3.65 3.87 2dnmA7 SER 101 H -0.00 0.22 0.19 -0.55 8.46 8.33 2dnmA7 SER 101 HA -0.00 0.02 0.30 -0.75 4.49 4.05 2dnmA7 SER 101 HB2 -0.00 0.05 0.10 -0.04 3.95 4.06 2dnmA7 SER 101 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.99 2dnmA7 SER 102 H -0.00 0.15 0.24 -0.55 8.46 8.31 2dnmA7 SER 102 HA -0.00 0.09 0.86 -0.75 4.49 4.68 2dnmA7 SER 102 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.05 2dnmA7 SER 102 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.90 2dnmA7 GLY 103 H -0.00 0.14 0.05 -0.55 8.43 8.08 2dnmA7 GLY 103 HA2 0.00 0.21 0.55 -0.51 4.01 4.26 2dnmA7 GLY 103 HA3 -0.00 0.06 0.10 -0.51 4.01 3.66