============================================================================= 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 0.094 -11.777 10.076 -99.200 -91.000 PHE 34 1.000 1.423 1.090 -4.159 -99.200 -91.000 TYR 37 0.840 0.097 -1.726 -11.869 -99.200 -91.000 TYR 44 0.840 7.712 5.618 8.268 -99.200 -91.000 HIS 50 0.900 2.188 0.068 24.004 -99.200 -91.000 PHE 57 1.000 -1.652 4.002 10.101 -99.200 -91.000 PHE 59 1.000 1.873 7.634 5.708 -99.200 -91.000 PHE 62 1.000 3.847 5.296 -6.198 -99.200 -91.000 HIS 63 0.900 11.813 8.272 -8.641 -99.200 -91.000 TYR 92 0.840 -7.345 17.417 4.840 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnmA18 GLY 1 HA2 -0.00 -0.06 0.13 -0.51 4.01 3.56 2dnmA18 GLY 1 HA3 -0.00 -0.13 0.22 -0.51 4.01 3.59 2dnmA18 SER 2 H 0.00 0.03 0.07 -0.55 8.46 8.02 2dnmA18 SER 2 HA -0.00 0.05 0.50 -0.75 4.49 4.29 2dnmA18 SER 2 HB2 0.00 0.04 0.04 -0.04 3.95 3.99 2dnmA18 SER 2 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 2dnmA18 SER 3 H -0.00 0.04 0.18 -0.55 8.46 8.13 2dnmA18 SER 3 HA -0.00 0.13 0.63 -0.75 4.49 4.49 2dnmA18 SER 3 HB2 -0.00 0.04 0.13 -0.04 3.95 4.07 2dnmA18 SER 3 HB3 -0.00 -0.06 0.13 -0.04 3.93 3.96 2dnmA18 GLY 4 H 0.00 0.13 0.13 -0.55 8.43 8.15 2dnmA18 GLY 4 HA2 0.01 -0.04 0.42 -0.51 4.01 3.90 2dnmA18 GLY 4 HA3 0.02 0.11 0.63 -0.51 4.01 4.26 2dnmA18 SER 5 H 0.03 0.09 0.18 -0.55 8.46 8.21 2dnmA18 SER 5 HA 0.02 0.25 0.87 -0.75 4.49 4.88 2dnmA18 SER 5 HB2 0.01 0.04 -0.15 -0.04 3.95 3.81 2dnmA18 SER 5 HB3 0.02 -0.13 -0.07 -0.04 3.93 3.71 2dnmA18 SER 6 H 0.02 0.26 0.19 -0.55 8.46 8.39 2dnmA18 SER 6 HA 0.06 0.14 0.81 -0.75 4.49 4.74 2dnmA18 SER 6 HB2 0.04 0.04 -0.18 -0.04 3.95 3.80 2dnmA18 SER 6 HB3 0.03 0.01 -0.02 -0.04 3.93 3.90 2dnmA18 GLY 7 H 0.05 0.26 0.14 -0.55 8.43 8.34 2dnmA18 GLY 7 HA2 0.02 0.06 0.31 -0.51 4.01 3.89 2dnmA18 GLY 7 HA3 0.03 0.12 0.48 -0.51 4.01 4.12 2dnmA18 PRO 8 HA 0.03 0.10 0.52 -0.51 4.44 4.58 2dnmA18 PRO 8 HB2 0.02 0.04 -0.01 -0.04 2.28 2.30 2dnmA18 PRO 8 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 2dnmA18 PRO 8 HG2 0.02 0.05 0.09 -0.04 2.03 2.14 2dnmA18 PRO 8 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2dnmA18 PRO 8 HD2 0.02 0.16 0.22 -0.04 3.68 4.04 2dnmA18 PRO 8 HD3 0.02 0.13 0.21 -0.04 3.65 3.96 2dnmA18 ASP 9 H 0.03 0.18 -0.04 -0.55 8.40 8.02 2dnmA18 ASP 9 HA 0.03 0.19 0.80 -0.75 4.63 4.89 2dnmA18 ASP 9 HB2 0.01 -0.02 -0.03 -0.04 2.71 2.63 2dnmA18 ASP 9 HB3 0.01 0.06 0.01 -0.04 2.70 2.74 2dnmA18 VAL 10 H 0.00 0.17 0.07 -0.55 8.24 7.93 2dnmA18 VAL 10 HA -0.02 -0.04 0.32 -0.75 4.13 3.64 2dnmA18 VAL 10 HB -0.09 0.03 0.04 -0.04 2.12 2.06 2dnmA18 VAL 10 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.84 2dnmA18 VAL 10 HG23 -0.04 -0.05 -0.12 -0.04 0.95 0.69 2dnmA18 ASP 11 H -0.00 -0.04 0.14 -0.55 8.40 7.94 2dnmA18 ASP 11 HA -0.01 0.26 0.88 -0.75 4.63 5.00 2dnmA18 ASP 11 HB2 -0.00 0.05 -0.05 -0.04 2.71 2.66 2dnmA18 ASP 11 HB3 0.00 0.09 -0.04 -0.04 2.70 2.71 2dnmA18 GLY 12 H -0.00 -0.04 0.07 -0.55 8.43 7.90 2dnmA18 GLY 12 HA2 -0.00 0.06 0.21 -0.51 4.01 3.76 2dnmA18 GLY 12 HA3 -0.01 0.16 0.41 -0.51 4.01 4.06 2dnmA18 MET 13 H 0.00 0.05 0.12 -0.55 8.47 8.09 2dnmA18 MET 13 HA 0.01 0.07 0.59 -0.75 4.52 4.44 2dnmA18 MET 13 HB2 0.02 0.11 0.28 -0.04 2.15 2.51 2dnmA18 MET 13 HB3 0.04 0.02 -0.06 -0.04 2.03 1.99 2dnmA18 MET 13 HG2 0.05 0.23 0.19 -0.04 2.63 3.07 2dnmA18 MET 13 HG3 0.03 -0.23 0.17 -0.04 2.56 2.49 2dnmA18 MET 13 HE3 -0.08 0.09 0.11 -0.04 2.10 2.19 2dnmA18 ILE 14 H 0.05 0.16 0.13 -0.55 8.25 8.04 2dnmA18 ILE 14 HA 0.00 0.22 0.73 -0.75 4.18 4.38 2dnmA18 ILE 14 HB 0.05 -0.09 -0.09 -0.04 1.89 1.71 2dnmA18 ILE 14 HG12 0.01 -0.05 -0.89 -0.04 1.49 0.51 2dnmA18 ILE 14 HG13 -0.03 -0.04 -0.49 -0.04 1.21 0.61 2dnmA18 ILE 14 HG23 -0.17 0.00 -0.14 -0.04 0.93 0.59 2dnmA18 ILE 14 HD13 -0.04 0.01 0.00 -0.04 0.88 0.81 2dnmA18 THR 15 H 0.01 0.23 0.10 -0.55 8.28 8.07 2dnmA18 THR 15 HA 0.15 0.32 1.08 -0.75 4.39 5.18 2dnmA18 THR 15 HB 0.08 0.01 -0.02 -0.04 4.32 4.35 2dnmA18 THR 15 HG23 0.22 0.01 -0.08 -0.04 1.22 1.33 2dnmA18 LEU 16 H 0.20 0.72 0.37 -0.55 8.37 9.11 2dnmA18 LEU 16 HA -0.03 0.06 1.11 -0.75 4.35 4.74 2dnmA18 LEU 16 HB2 0.10 0.01 0.07 -0.04 1.64 1.78 2dnmA18 LEU 16 HB3 -0.13 0.09 -0.10 -0.04 1.64 1.46 2dnmA18 LEU 16 HG -0.45 -0.09 -0.41 -0.04 1.64 0.64 2dnmA18 LEU 16 HD13 -1.33 -0.00 -0.13 -0.04 0.93 -0.57 2dnmA18 LEU 16 HD23 -0.26 0.04 -0.15 -0.04 0.89 0.48 2dnmA18 LYS 17 H 0.01 0.35 0.27 -0.55 8.42 8.50 2dnmA18 LYS 17 HA -0.13 0.30 0.97 -0.75 4.32 4.70 2dnmA18 LYS 17 HB2 -0.08 -0.04 -0.01 -0.04 1.87 1.69 2dnmA18 LYS 17 HB3 -0.03 -0.04 -0.09 -0.04 1.79 1.59 2dnmA18 LYS 17 HG2 -0.08 -0.03 -0.23 -0.04 1.46 1.08 2dnmA18 LYS 17 HG3 -0.23 0.07 -0.10 -0.04 1.46 1.16 2dnmA18 LYS 17 HD2 -0.29 0.00 -0.07 -0.04 1.69 1.29 2dnmA18 LYS 17 HD3 -0.09 -0.02 -0.10 -0.04 1.68 1.43 2dnmA18 LYS 17 HE2 -0.19 0.00 -0.11 -0.04 2.99 2.65 2dnmA18 LYS 17 HE3 -0.39 -0.01 -0.09 -0.04 2.99 2.46 2dnmA18 VAL 18 H -0.01 0.46 0.24 -0.55 8.24 8.37 2dnmA18 VAL 18 HA 0.10 0.17 0.87 -0.75 4.13 4.51 2dnmA18 VAL 18 HB 0.07 -0.09 0.08 -0.04 2.12 2.13 2dnmA18 VAL 18 HG13 0.07 0.04 -0.19 -0.04 0.97 0.85 2dnmA18 VAL 18 HG23 0.32 0.03 -0.19 -0.04 0.95 1.06 2dnmA18 ASP 19 H 0.04 0.61 0.16 -0.55 8.40 8.66 2dnmA18 ASP 19 HA 0.08 0.23 0.94 -0.75 4.63 5.13 2dnmA18 ASP 19 HB2 0.03 0.17 0.20 -0.04 2.71 3.06 2dnmA18 ASP 19 HB3 0.05 -0.08 0.22 -0.04 2.70 2.84 2dnmA18 ASN 20 H 0.06 0.29 0.21 -0.55 8.53 8.53 2dnmA18 ASN 20 HA 0.03 0.07 0.32 -0.75 4.76 4.42 2dnmA18 ASN 20 HB2 0.02 -0.05 -0.13 -0.04 2.88 2.68 2dnmA18 ASN 20 HB3 0.02 0.00 0.12 -0.04 2.79 2.89 2dnmA18 ASN 20 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 2dnmA18 ASN 20 HD22 0.02 0.02 0.07 -0.04 7.74 7.81 2dnmA18 LEU 21 H 0.02 0.10 -0.29 -0.55 8.37 7.65 2dnmA18 LEU 21 HA -0.02 0.13 0.69 -0.75 4.35 4.39 2dnmA18 LEU 21 HB2 -0.02 -0.04 -0.20 -0.04 1.64 1.34 2dnmA18 LEU 21 HB3 -0.04 0.06 -0.10 -0.04 1.64 1.52 2dnmA18 LEU 21 HG 0.01 0.09 -0.58 -0.04 1.64 1.12 2dnmA18 LEU 21 HD13 -0.00 -0.00 -0.19 -0.04 0.93 0.69 2dnmA18 LEU 21 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.65 2dnmA18 THR 22 H -0.07 0.06 0.07 -0.55 8.28 7.80 2dnmA18 THR 22 HA 0.00 0.26 0.76 -0.75 4.39 4.66 2dnmA18 THR 22 HB -0.08 0.13 0.01 -0.04 4.32 4.35 2dnmA18 THR 22 HG23 -0.25 -0.03 -0.04 -0.04 1.22 0.86 2dnmA18 TYR 23 H 0.09 0.13 0.15 -0.55 8.29 8.10 2dnmA18 TYR 23 HA -0.03 0.19 0.48 -0.75 4.56 4.45 2dnmA18 TYR 23 HB2 -0.02 0.07 0.03 -0.04 3.06 3.09 2dnmA18 TYR 23 HB3 -0.02 0.02 0.13 -0.04 2.98 3.07 2dnmA18 TYR 23 HD2 -0.02 0.06 -0.01 -0.04 7.15 7.15 2dnmA18 TYR 23 HE2 -0.01 0.04 0.03 -0.04 6.85 6.87 2dnmA18 ARG 24 H -1.39 0.02 -0.01 -0.55 8.46 6.54 2dnmA18 ARG 24 HA -0.12 0.06 0.29 -0.75 4.34 3.81 2dnmA18 ARG 24 HB2 -0.48 -0.07 0.04 -0.04 1.90 1.35 2dnmA18 ARG 24 HB3 -0.20 0.01 -0.08 -0.04 1.80 1.49 2dnmA18 ARG 24 HG2 -0.11 0.02 0.03 -0.04 1.67 1.57 2dnmA18 ARG 24 HG3 -0.44 -0.02 0.06 -0.04 1.67 1.24 2dnmA18 ARG 24 HD2 -0.10 0.02 0.02 -0.04 3.22 3.12 2dnmA18 ARG 24 HD3 -0.43 -0.02 0.03 -0.04 3.22 2.75 2dnmA18 THR 25 H -0.18 -0.06 -0.85 -0.55 8.28 6.64 2dnmA18 THR 25 HA -0.09 -0.14 0.29 -0.75 4.39 3.70 2dnmA18 THR 25 HB -0.06 0.21 -0.01 -0.04 4.32 4.42 2dnmA18 THR 25 HG23 -0.06 -0.05 -0.10 -0.04 1.22 0.98 2dnmA18 SER 26 H -0.06 -0.02 0.24 -0.55 8.46 8.08 2dnmA18 SER 26 HA -0.04 0.33 0.82 -0.75 4.49 4.84 2dnmA18 SER 26 HB2 -0.04 -0.08 0.10 -0.04 3.95 3.89 2dnmA18 SER 26 HB3 -0.03 -0.14 0.12 -0.04 3.93 3.84 2dnmA18 PRO 27 HA -0.02 0.08 0.30 -0.51 4.44 4.30 2dnmA18 PRO 27 HB2 -0.02 0.00 0.05 -0.04 2.28 2.27 2dnmA18 PRO 27 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 2dnmA18 PRO 27 HG2 -0.03 0.07 0.11 -0.04 2.03 2.15 2dnmA18 PRO 27 HG3 -0.03 0.09 0.09 -0.04 2.03 2.14 2dnmA18 PRO 27 HD2 -0.03 0.11 0.24 -0.04 3.68 3.96 2dnmA18 PRO 27 HD3 -0.03 0.27 0.21 -0.04 3.65 4.06 2dnmA18 ASP 28 H -0.03 0.12 -0.29 -0.55 8.40 7.66 2dnmA18 ASP 28 HA -0.03 0.12 0.44 -0.75 4.63 4.41 2dnmA18 ASP 28 HB2 -0.03 -0.06 0.09 -0.04 2.71 2.68 2dnmA18 ASP 28 HB3 -0.03 0.05 -0.00 -0.04 2.70 2.68 2dnmA18 SER 29 H -0.05 0.08 -0.06 -0.55 8.46 7.88 2dnmA18 SER 29 HA -0.06 0.06 0.37 -0.75 4.49 4.11 2dnmA18 SER 29 HB2 -0.06 -0.14 0.22 -0.04 3.95 3.93 2dnmA18 SER 29 HB3 -0.07 0.05 -0.02 -0.04 3.93 3.85 2dnmA18 LEU 30 H -0.07 0.62 -0.05 -0.55 8.37 8.32 2dnmA18 LEU 30 HA -0.18 0.02 0.28 -0.75 4.35 3.72 2dnmA18 LEU 30 HB2 -0.06 -0.03 -0.05 -0.04 1.64 1.46 2dnmA18 LEU 30 HB3 -0.04 0.05 -0.07 -0.04 1.64 1.54 2dnmA18 LEU 30 HG -0.03 0.01 -0.23 -0.04 1.64 1.36 2dnmA18 LEU 30 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.72 2dnmA18 LEU 30 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.73 2dnmA18 ARG 31 H -0.07 0.31 -0.59 -0.55 8.46 7.56 2dnmA18 ARG 31 HA -0.04 -0.00 0.41 -0.75 4.34 3.95 2dnmA18 ARG 31 HB2 -0.02 0.04 0.16 -0.04 1.90 2.04 2dnmA18 ARG 31 HB3 -0.04 0.18 0.30 -0.04 1.80 2.20 2dnmA18 ARG 31 HG2 -0.02 -0.02 -0.01 -0.04 1.67 1.57 2dnmA18 ARG 31 HG3 -0.02 -0.04 -0.31 -0.04 1.67 1.25 2dnmA18 ARG 31 HD2 -0.02 -0.08 0.01 -0.04 3.22 3.09 2dnmA18 ARG 31 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.18 2dnmA18 ARG 32 H -0.07 0.60 0.06 -0.55 8.46 8.50 2dnmA18 ARG 32 HA -0.04 -0.02 0.34 -0.75 4.34 3.86 2dnmA18 ARG 32 HB2 -0.05 0.04 0.12 -0.04 1.90 1.97 2dnmA18 ARG 32 HB3 -0.07 0.05 0.04 -0.04 1.80 1.78 2dnmA18 ARG 32 HG2 -0.06 -0.01 -0.07 -0.04 1.67 1.49 2dnmA18 ARG 32 HG3 -0.04 -0.01 -0.02 -0.04 1.67 1.55 2dnmA18 ARG 32 HD2 -0.05 0.00 -0.06 -0.04 3.22 3.08 2dnmA18 ARG 32 HD3 -0.05 0.00 -0.06 -0.04 3.22 3.08 2dnmA18 VAL 33 H -0.16 0.56 -0.28 -0.55 8.24 7.80 2dnmA18 VAL 33 HA -0.11 -0.03 0.28 -0.75 4.13 3.52 2dnmA18 VAL 33 HB -0.70 0.32 0.07 -0.04 2.12 1.77 2dnmA18 VAL 33 HG13 -0.63 -0.02 -0.12 -0.04 0.97 0.16 2dnmA18 VAL 33 HG23 -0.19 0.02 -0.05 -0.04 0.95 0.69 2dnmA18 PHE 34 H -0.21 0.32 -0.37 -0.55 8.34 7.52 2dnmA18 PHE 34 HA 0.31 0.10 0.87 -0.75 4.62 5.14 2dnmA18 PHE 34 HB2 0.04 0.09 0.05 -0.04 3.15 3.29 2dnmA18 PHE 34 HB3 0.46 -0.08 0.04 -0.04 3.06 3.44 2dnmA18 PHE 34 HD2 0.17 0.04 -0.11 -0.04 7.28 7.33 2dnmA18 PHE 34 HE2 0.14 -0.01 -0.13 -0.04 7.38 7.35 2dnmA18 PHE 34 HZ 0.11 -0.03 -0.17 -0.04 7.32 7.18 2dnmA18 GLU 35 H 0.07 0.60 0.15 -0.55 8.60 8.88 2dnmA18 GLU 35 HA 0.06 0.09 0.12 -0.75 4.29 3.81 2dnmA18 GLU 35 HB2 -0.01 0.15 -0.17 -0.04 2.09 2.02 2dnmA18 GLU 35 HB3 -0.02 -0.02 -0.07 -0.04 1.99 1.84 2dnmA18 GLU 35 HG2 0.01 -0.11 -0.03 -0.04 2.34 2.16 2dnmA18 GLU 35 HG3 -0.01 -0.05 -0.10 -0.04 2.34 2.14 2dnmA18 LYS 36 H -0.03 0.48 -0.70 -0.55 8.42 7.62 2dnmA18 LYS 36 HA -0.15 -0.06 0.28 -0.75 4.32 3.64 2dnmA18 LYS 36 HB2 -0.41 0.15 -0.01 -0.04 1.87 1.56 2dnmA18 LYS 36 HB3 -0.73 -0.05 -0.07 -0.04 1.79 0.89 2dnmA18 LYS 36 HG2 -0.16 -0.07 -0.01 -0.04 1.46 1.17 2dnmA18 LYS 36 HG3 -0.13 0.08 -0.07 -0.04 1.46 1.30 2dnmA18 LYS 36 HD2 -0.25 -0.02 -0.03 -0.04 1.69 1.35 2dnmA18 LYS 36 HD3 -0.10 -0.08 -0.05 -0.04 1.68 1.41 2dnmA18 LYS 36 HE2 -0.07 0.04 -0.13 -0.04 2.99 2.79 2dnmA18 LYS 36 HE3 -0.06 0.10 0.02 -0.04 2.99 3.01 2dnmA18 TYR 37 H 0.05 0.53 -0.10 -0.55 8.29 8.22 2dnmA18 TYR 37 HA 0.07 0.11 0.84 -0.75 4.56 4.82 2dnmA18 TYR 37 HB2 0.14 -0.02 0.12 -0.04 3.06 3.26 2dnmA18 TYR 37 HB3 0.08 -0.08 0.04 -0.04 2.98 2.97 2dnmA18 TYR 37 HD2 0.13 0.02 0.07 -0.04 7.15 7.33 2dnmA18 TYR 37 HE2 0.08 0.04 0.03 -0.04 6.85 6.97 2dnmA18 GLY 38 H 0.36 0.48 0.11 -0.55 8.43 8.83 2dnmA18 GLY 38 HA2 0.16 0.12 0.89 -0.51 4.01 4.67 2dnmA18 GLY 38 HA3 0.29 -0.14 0.21 -0.51 4.01 3.86 2dnmA18 ARG 39 H 0.11 0.02 0.09 -0.55 8.46 8.13 2dnmA18 ARG 39 HA 0.02 0.14 0.33 -0.75 4.34 4.08 2dnmA18 ARG 39 HB2 0.16 -0.10 0.04 -0.04 1.90 1.96 2dnmA18 ARG 39 HB3 0.08 -0.04 0.08 -0.04 1.80 1.88 2dnmA18 ARG 39 HG2 0.05 0.04 0.04 -0.04 1.67 1.75 2dnmA18 ARG 39 HG3 0.03 -0.00 0.02 -0.04 1.67 1.68 2dnmA18 ARG 39 HD2 0.02 -0.00 0.03 -0.04 3.22 3.23 2dnmA18 ARG 39 HD3 0.02 0.05 -0.02 -0.04 3.22 3.23 2dnmA18 VAL 40 H -0.03 0.17 0.06 -0.55 8.24 7.89 2dnmA18 VAL 40 HA -0.49 0.34 1.01 -0.75 4.13 4.24 2dnmA18 VAL 40 HB -0.06 -0.04 0.10 -0.04 2.12 2.08 2dnmA18 VAL 40 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.66 2dnmA18 VAL 40 HG23 -0.10 0.06 -0.14 -0.04 0.95 0.72 2dnmA18 GLY 41 H -0.25 0.38 -0.20 -0.55 8.43 7.81 2dnmA18 GLY 41 HA2 -0.21 0.03 0.26 -0.51 4.01 3.57 2dnmA18 GLY 41 HA3 -0.20 -0.04 0.12 -0.51 4.01 3.38 2dnmA18 ASP 42 H -0.04 0.09 -0.15 -0.55 8.40 7.75 2dnmA18 ASP 42 HA 0.01 0.14 0.50 -0.75 4.63 4.52 2dnmA18 ASP 42 HB2 0.01 0.15 -0.12 -0.04 2.71 2.71 2dnmA18 ASP 42 HB3 0.03 -0.09 -0.12 -0.04 2.70 2.48 2dnmA18 VAL 43 H 0.05 0.20 0.15 -0.55 8.24 8.08 2dnmA18 VAL 43 HA 0.12 0.24 1.06 -0.75 4.13 4.80 2dnmA18 VAL 43 HB 0.03 -0.03 0.12 -0.04 2.12 2.20 2dnmA18 VAL 43 HG13 0.05 0.02 -0.07 -0.04 0.97 0.92 2dnmA18 VAL 43 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.81 2dnmA18 TYR 44 H 0.25 0.65 0.32 -0.55 8.29 8.95 2dnmA18 TYR 44 HA 0.06 0.15 0.97 -0.75 4.56 4.99 2dnmA18 TYR 44 HB2 0.08 0.00 -0.14 -0.04 3.06 2.96 2dnmA18 TYR 44 HB3 0.20 -0.02 0.16 -0.04 2.98 3.29 2dnmA18 TYR 44 HD2 0.16 -0.02 -0.14 -0.04 7.15 7.11 2dnmA18 TYR 44 HE2 0.09 -0.01 -0.07 -0.04 6.85 6.82 2dnmA18 ILE 45 H -0.29 0.21 0.07 -0.55 8.25 7.68 2dnmA18 ILE 45 HA 0.01 0.20 1.06 -0.75 4.18 4.70 2dnmA18 ILE 45 HB -0.10 -0.04 0.15 -0.04 1.89 1.87 2dnmA18 ILE 45 HG12 0.00 0.06 -0.13 -0.04 1.49 1.38 2dnmA18 ILE 45 HG13 -0.00 -0.12 -0.38 -0.04 1.21 0.67 2dnmA18 ILE 45 HG23 -0.06 0.04 -0.06 -0.04 0.93 0.81 2dnmA18 ILE 45 HD13 -0.03 0.00 -0.23 -0.04 0.88 0.58 2dnmA18 PRO 46 HA -0.11 0.08 0.44 -0.51 4.44 4.34 2dnmA18 PRO 46 HB2 0.08 0.05 0.03 -0.04 2.28 2.40 2dnmA18 PRO 46 HB3 0.38 0.01 0.06 -0.04 2.02 2.43 2dnmA18 PRO 46 HG2 -0.13 -0.03 0.04 -0.04 2.03 1.88 2dnmA18 PRO 46 HG3 0.41 0.01 -0.01 -0.04 2.03 2.40 2dnmA18 PRO 46 HD2 0.05 0.20 0.37 -0.04 3.68 4.26 2dnmA18 PRO 46 HD3 0.42 0.12 0.01 -0.04 3.65 4.16 2dnmA18 ARG 47 H -0.01 0.19 0.16 -0.55 8.46 8.24 2dnmA18 ARG 47 HA -0.06 0.18 0.55 -0.75 4.34 4.26 2dnmA18 ARG 47 HB2 -0.03 -0.05 -0.08 -0.04 1.90 1.70 2dnmA18 ARG 47 HB3 -0.05 0.07 -0.30 -0.04 1.80 1.48 2dnmA18 ARG 47 HG2 -0.02 0.05 -0.33 -0.04 1.67 1.33 2dnmA18 ARG 47 HG3 -0.02 0.00 -0.11 -0.04 1.67 1.50 2dnmA18 ARG 47 HD2 -0.05 0.04 -0.07 -0.04 3.22 3.10 2dnmA18 ARG 47 HD3 -0.05 -0.20 0.02 -0.04 3.22 2.96 2dnmA18 GLU 48 H -0.02 0.44 0.15 -0.55 8.60 8.63 2dnmA18 GLU 48 HA 0.01 0.05 0.52 -0.75 4.29 4.12 2dnmA18 GLU 48 HB2 0.02 0.10 0.11 -0.04 2.09 2.27 2dnmA18 GLU 48 HB3 0.05 -0.17 0.17 -0.04 1.99 1.99 2dnmA18 GLU 48 HG2 0.18 -0.17 0.06 -0.04 2.34 2.37 2dnmA18 GLU 48 HG3 0.07 0.07 0.11 -0.04 2.34 2.56 2dnmA18 PRO 49 HA -0.10 0.08 0.34 -0.51 4.44 4.25 2dnmA18 PRO 49 HB2 -0.60 -0.02 0.01 -0.04 2.28 1.63 2dnmA18 PRO 49 HB3 -0.21 0.03 0.12 -0.04 2.02 1.92 2dnmA18 PRO 49 HG2 -0.02 0.01 0.10 -0.04 2.03 2.09 2dnmA18 PRO 49 HG3 -0.03 0.06 0.13 -0.04 2.03 2.15 2dnmA18 PRO 49 HD2 0.06 0.03 0.24 -0.04 3.68 3.96 2dnmA18 PRO 49 HD3 0.02 0.19 0.28 -0.04 3.65 4.10 2dnmA18 HIS 50 H 0.02 -0.11 -0.63 -0.55 8.41 7.14 2dnmA18 HIS 50 HA 0.00 0.21 0.91 -0.75 4.63 5.00 2dnmA18 HIS 50 HB2 -0.00 -0.12 0.09 -0.04 3.26 3.20 2dnmA18 HIS 50 HB3 -0.00 0.02 0.02 -0.04 3.20 3.19 2dnmA18 HIS 50 HD2 0.01 -0.02 0.01 -0.04 6.97 6.92 2dnmA18 HIS 50 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 2dnmA18 THR 51 H 0.13 -0.07 0.07 -0.55 8.28 7.86 2dnmA18 THR 51 HA 0.03 0.16 0.62 -0.75 4.39 4.45 2dnmA18 THR 51 HB 0.01 -0.01 0.15 -0.04 4.32 4.42 2dnmA18 THR 51 HG23 0.03 0.02 0.02 -0.04 1.22 1.25 2dnmA18 LYS 52 H 0.00 0.13 0.14 -0.55 8.42 8.13 2dnmA18 LYS 52 HA -0.01 0.24 0.62 -0.75 4.32 4.42 2dnmA18 LYS 52 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 2dnmA18 LYS 52 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 2dnmA18 LYS 52 HG2 -0.02 0.04 0.17 -0.04 1.46 1.62 2dnmA18 LYS 52 HG3 -0.02 0.02 0.05 -0.04 1.46 1.47 2dnmA18 LYS 52 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 2dnmA18 LYS 52 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.67 2dnmA18 LYS 52 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 2dnmA18 LYS 52 HE3 -0.02 0.04 0.04 -0.04 2.99 3.00 2dnmA18 ALA 53 H -0.00 -0.06 -0.56 -0.55 8.40 7.24 2dnmA18 ALA 53 HA 0.00 0.24 0.68 -0.75 4.34 4.51 2dnmA18 ALA 53 HB3 0.00 -0.02 -0.03 -0.04 1.41 1.33 2dnmA18 PRO 54 HA -0.13 0.25 0.48 -0.51 4.44 4.53 2dnmA18 PRO 54 HB2 -0.15 -0.15 -0.01 -0.04 2.28 1.94 2dnmA18 PRO 54 HB3 -0.09 0.18 0.08 -0.04 2.02 2.15 2dnmA18 PRO 54 HG2 -0.03 -0.02 -0.09 -0.04 2.03 1.85 2dnmA18 PRO 54 HG3 -0.03 0.20 0.02 -0.04 2.03 2.17 2dnmA18 PRO 54 HD2 0.02 -0.03 0.13 -0.04 3.68 3.77 2dnmA18 PRO 54 HD3 0.00 0.26 0.24 -0.04 3.65 4.11 2dnmA18 ARG 55 H -0.24 0.20 0.01 -0.55 8.46 7.88 2dnmA18 ARG 55 HA -0.08 0.02 0.25 -0.75 4.34 3.78 2dnmA18 ARG 55 HB2 -0.77 -0.02 0.02 -0.04 1.90 1.09 2dnmA18 ARG 55 HB3 -0.08 0.03 -0.10 -0.04 1.80 1.61 2dnmA18 ARG 55 HG2 -0.03 0.02 -0.06 -0.04 1.67 1.55 2dnmA18 ARG 55 HG3 0.12 0.02 -0.03 -0.04 1.67 1.73 2dnmA18 ARG 55 HD2 0.14 0.01 0.00 -0.04 3.22 3.33 2dnmA18 ARG 55 HD3 0.04 0.00 0.04 -0.04 3.22 3.26 2dnmA18 GLY 56 H -0.55 -0.13 -0.53 -0.55 8.43 6.68 2dnmA18 GLY 56 HA2 -0.06 0.15 0.24 -0.51 4.01 3.83 2dnmA18 GLY 56 HA3 0.04 0.14 0.86 -0.51 4.01 4.54 2dnmA18 PHE 57 H -0.51 0.04 0.11 -0.55 8.34 7.44 2dnmA18 PHE 57 HA -0.06 0.34 0.66 -0.75 4.62 4.80 2dnmA18 PHE 57 HB2 -0.21 0.02 -0.02 -0.04 3.15 2.90 2dnmA18 PHE 57 HB3 -0.07 0.09 0.00 -0.04 3.06 3.04 2dnmA18 PHE 57 HD2 -0.03 0.10 -0.43 -0.04 7.28 6.88 2dnmA18 PHE 57 HE2 0.10 0.04 -0.16 -0.04 7.38 7.32 2dnmA18 PHE 57 HZ 0.07 0.02 -0.09 -0.04 7.32 7.28 2dnmA18 ALA 58 H -0.00 0.37 0.31 -0.55 8.40 8.53 2dnmA18 ALA 58 HA 0.10 0.20 0.88 -0.75 4.34 4.77 2dnmA18 ALA 58 HB3 0.05 0.01 0.01 -0.04 1.41 1.44 2dnmA18 PHE 59 H 0.32 0.60 0.36 -0.55 8.34 9.07 2dnmA18 PHE 59 HA 0.16 0.24 1.08 -0.75 4.62 5.34 2dnmA18 PHE 59 HB2 0.17 0.01 0.14 -0.04 3.15 3.42 2dnmA18 PHE 59 HB3 0.08 -0.01 -0.02 -0.04 3.06 3.06 2dnmA18 PHE 59 HD2 0.15 -0.01 -0.09 -0.04 7.28 7.29 2dnmA18 PHE 59 HE2 0.11 -0.01 -0.09 -0.04 7.38 7.35 2dnmA18 PHE 59 HZ -0.03 -0.00 -0.08 -0.04 7.32 7.16 2dnmA18 VAL 60 H 0.29 0.46 0.34 -0.55 8.24 8.79 2dnmA18 VAL 60 HA 0.19 0.31 1.10 -0.75 4.13 4.98 2dnmA18 VAL 60 HB 0.46 0.01 0.09 -0.04 2.12 2.64 2dnmA18 VAL 60 HG13 0.09 0.02 -0.02 -0.04 0.97 1.02 2dnmA18 VAL 60 HG23 0.29 0.02 -0.30 -0.04 0.95 0.91 2dnmA18 ARG 61 H 0.07 0.40 0.31 -0.55 8.46 8.69 2dnmA18 ARG 61 HA 0.21 0.39 1.11 -0.75 4.34 5.29 2dnmA18 ARG 61 HB2 0.01 -0.06 0.13 -0.04 1.90 1.94 2dnmA18 ARG 61 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.84 2dnmA18 ARG 61 HG2 0.01 -0.02 -0.12 -0.04 1.67 1.50 2dnmA18 ARG 61 HG3 0.06 0.10 -0.04 -0.04 1.67 1.76 2dnmA18 ARG 61 HD2 0.05 0.02 -0.20 -0.04 3.22 3.05 2dnmA18 ARG 61 HD3 0.11 -0.13 -0.34 -0.04 3.22 2.83 2dnmA18 PHE 62 H 0.20 0.44 0.36 -0.55 8.34 8.79 2dnmA18 PHE 62 HA -0.03 0.14 0.86 -0.75 4.62 4.83 2dnmA18 PHE 62 HB2 -0.03 0.02 -0.01 -0.04 3.15 3.09 2dnmA18 PHE 62 HB3 0.01 -0.17 0.15 -0.04 3.06 3.00 2dnmA18 PHE 62 HD2 -0.02 -0.13 -0.36 -0.04 7.28 6.73 2dnmA18 PHE 62 HE2 -0.12 0.02 -0.16 -0.04 7.38 7.07 2dnmA18 PHE 62 HZ -1.17 0.01 -0.09 -0.04 7.32 6.03 2dnmA18 HIS 63 H 0.25 0.15 0.14 -0.55 8.41 8.40 2dnmA18 HIS 63 HA 0.07 0.18 0.85 -0.75 4.63 4.97 2dnmA18 HIS 63 HB2 0.07 -0.04 0.09 -0.04 3.26 3.34 2dnmA18 HIS 63 HB3 0.05 0.06 0.03 -0.04 3.20 3.29 2dnmA18 HIS 63 HD2 0.01 -0.05 -0.15 -0.04 6.97 6.73 2dnmA18 HIS 63 HE1 0.01 0.06 -0.05 -0.04 7.75 7.73 2dnmA18 ASP 64 H 0.22 0.03 0.11 -0.55 8.40 8.21 2dnmA18 ASP 64 HA 0.07 0.29 0.80 -0.75 4.63 5.05 2dnmA18 ASP 64 HB2 0.10 0.08 -0.13 -0.04 2.71 2.72 2dnmA18 ASP 64 HB3 0.08 -0.14 -0.06 -0.04 2.70 2.55 2dnmA18 ARG 65 H 0.02 0.19 0.12 -0.55 8.46 8.23 2dnmA18 ARG 65 HA -0.07 0.19 0.62 -0.75 4.34 4.32 2dnmA18 ARG 65 HB2 -0.02 0.09 0.04 -0.04 1.90 1.97 2dnmA18 ARG 65 HB3 -0.02 -0.04 0.15 -0.04 1.80 1.85 2dnmA18 ARG 65 HG2 -0.06 -0.01 -0.26 -0.04 1.67 1.30 2dnmA18 ARG 65 HG3 -0.07 0.03 -0.00 -0.04 1.67 1.59 2dnmA18 ARG 65 HD2 -0.04 0.04 -0.02 -0.04 3.22 3.16 2dnmA18 ARG 65 HD3 -0.03 0.04 -0.00 -0.04 3.22 3.19 2dnmA18 ARG 66 H -0.01 0.11 0.08 -0.55 8.46 8.09 2dnmA18 ARG 66 HA -0.04 0.12 0.33 -0.75 4.34 4.00 2dnmA18 ARG 66 HB2 -0.00 0.01 0.15 -0.04 1.90 2.03 2dnmA18 ARG 66 HB3 0.01 -0.04 0.08 -0.04 1.80 1.80 2dnmA18 ARG 66 HG2 0.00 0.05 -0.01 -0.04 1.67 1.67 2dnmA18 ARG 66 HG3 -0.01 0.03 -0.06 -0.04 1.67 1.59 2dnmA18 ARG 66 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.16 2dnmA18 ARG 66 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 2dnmA18 ASP 67 H 0.03 0.05 -0.22 -0.55 8.40 7.70 2dnmA18 ASP 67 HA 0.05 0.11 0.26 -0.75 4.63 4.30 2dnmA18 ASP 67 HB2 0.15 -0.10 -0.04 -0.04 2.71 2.67 2dnmA18 ASP 67 HB3 0.19 0.10 -0.10 -0.04 2.70 2.85 2dnmA18 ALA 68 H -0.08 0.09 -0.45 -0.55 8.40 7.41 2dnmA18 ALA 68 HA -0.64 0.04 0.33 -0.75 4.34 3.32 2dnmA18 ALA 68 HB3 -0.74 0.04 0.05 -0.04 1.41 0.72 2dnmA18 GLN 69 H -0.17 0.69 -0.02 -0.55 8.47 8.42 2dnmA18 GLN 69 HA -0.16 -0.02 0.36 -0.75 4.36 3.79 2dnmA18 GLN 69 HB2 -0.08 0.12 0.16 -0.04 2.15 2.30 2dnmA18 GLN 69 HB3 -0.08 -0.01 -0.01 -0.04 2.02 1.87 2dnmA18 GLN 69 HG2 -0.11 0.00 0.00 -0.04 2.40 2.25 2dnmA18 GLN 69 HG3 -0.07 -0.06 -0.06 -0.04 2.39 2.15 2dnmA18 GLN 69 HE21 -0.06 -0.03 -0.02 -0.04 6.97 6.83 2dnmA18 GLN 69 HE22 -0.05 0.02 0.00 -0.04 7.69 7.62 2dnmA18 ASP 70 H -0.11 0.59 -0.23 -0.55 8.40 8.10 2dnmA18 ASP 70 HA -0.12 -0.00 0.37 -0.75 4.63 4.12 2dnmA18 ASP 70 HB2 -0.07 0.17 0.15 -0.04 2.71 2.92 2dnmA18 ASP 70 HB3 -0.19 -0.01 -0.04 -0.04 2.70 2.43 2dnmA18 ALA 71 H -0.16 0.49 -0.06 -0.55 8.40 8.12 2dnmA18 ALA 71 HA -0.47 0.01 0.45 -0.75 4.34 3.58 2dnmA18 ALA 71 HB3 0.13 0.01 0.13 -0.04 1.41 1.64 2dnmA18 GLU 72 H -0.20 0.62 -0.13 -0.55 8.60 8.35 2dnmA18 GLU 72 HA -0.05 -0.02 0.39 -0.75 4.29 3.86 2dnmA18 GLU 72 HB2 -0.21 -0.02 0.01 -0.04 2.09 1.83 2dnmA18 GLU 72 HB3 -0.12 -0.02 0.17 -0.04 1.99 1.98 2dnmA18 GLU 72 HG2 -0.06 0.27 0.01 -0.04 2.34 2.52 2dnmA18 GLU 72 HG3 -0.11 -0.17 -0.09 -0.04 2.34 1.94 2dnmA18 ALA 73 H -0.10 0.52 0.07 -0.55 8.40 8.34 2dnmA18 ALA 73 HA -0.04 -0.01 0.33 -0.75 4.34 3.86 2dnmA18 ALA 73 HB3 -0.06 0.02 0.07 -0.04 1.41 1.39 2dnmA18 ALA 74 H -0.11 0.28 -0.59 -0.55 8.40 7.44 2dnmA18 ALA 74 HA -0.04 -0.02 0.39 -0.75 4.34 3.92 2dnmA18 ALA 74 HB3 -0.14 0.03 0.12 -0.04 1.41 1.38 2dnmA18 MET 75 H 0.02 0.47 0.13 -0.55 8.47 8.54 2dnmA18 MET 75 HA 0.08 -0.11 0.33 -0.75 4.52 4.06 2dnmA18 MET 75 HB2 0.17 0.22 0.25 -0.04 2.15 2.74 2dnmA18 MET 75 HB3 0.14 -0.09 0.06 -0.04 2.03 2.10 2dnmA18 MET 75 HG2 0.23 0.03 0.10 -0.04 2.63 2.95 2dnmA18 MET 75 HG3 0.26 -0.06 -0.00 -0.04 2.56 2.72 2dnmA18 MET 75 HE3 0.05 0.01 0.01 -0.04 2.10 2.13 2dnmA18 ASP 76 H 0.05 0.23 0.11 -0.55 8.40 8.24 2dnmA18 ASP 76 HA 0.03 -0.20 0.48 -0.75 4.63 4.19 2dnmA18 ASP 76 HB2 0.01 0.20 0.23 -0.04 2.71 3.10 2dnmA18 ASP 76 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73 2dnmA18 GLY 77 H 0.02 0.01 0.27 -0.55 8.43 8.18 2dnmA18 GLY 77 HA2 0.01 -0.14 0.34 -0.51 4.01 3.71 2dnmA18 GLY 77 HA3 0.01 0.17 0.92 -0.51 4.01 4.60 2dnmA18 ALA 78 H 0.02 -0.00 0.27 -0.55 8.40 8.15 2dnmA18 ALA 78 HA 0.02 0.17 0.96 -0.75 4.34 4.74 2dnmA18 ALA 78 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 2dnmA18 GLU 79 H 0.02 0.19 0.12 -0.55 8.60 8.38 2dnmA18 GLU 79 HA 0.01 0.18 0.79 -0.75 4.29 4.52 2dnmA18 GLU 79 HB2 0.01 0.04 0.02 -0.04 2.09 2.12 2dnmA18 GLU 79 HB3 0.01 -0.00 0.21 -0.04 1.99 2.16 2dnmA18 GLU 79 HG2 0.00 -0.09 -0.16 -0.04 2.34 2.05 2dnmA18 GLU 79 HG3 0.01 0.02 -0.10 -0.04 2.34 2.22 2dnmA18 LEU 80 H 0.01 0.66 0.26 -0.55 8.37 8.75 2dnmA18 LEU 80 HA -0.00 0.12 0.93 -0.75 4.35 4.65 2dnmA18 LEU 80 HB2 0.00 0.05 0.05 -0.04 1.64 1.70 2dnmA18 LEU 80 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 2dnmA18 LEU 80 HG 0.01 0.04 -0.40 -0.04 1.64 1.26 2dnmA18 LEU 80 HD13 0.02 0.01 -0.06 -0.04 0.93 0.86 2dnmA18 LEU 80 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.87 2dnmA18 ASP 81 H -0.01 0.20 0.15 -0.55 8.40 8.18 2dnmA18 ASP 81 HA -0.02 0.03 0.33 -0.75 4.63 4.21 2dnmA18 ASP 81 HB2 -0.03 0.20 0.06 -0.04 2.71 2.90 2dnmA18 ASP 81 HB3 -0.05 -0.02 0.16 -0.04 2.70 2.74 2dnmA18 GLY 82 H -0.01 0.03 -0.42 -0.55 8.43 7.48 2dnmA18 GLY 82 HA2 0.00 -0.01 0.19 -0.51 4.01 3.68 2dnmA18 GLY 82 HA3 -0.00 0.06 0.36 -0.51 4.01 3.91 2dnmA18 ARG 83 H -0.00 0.46 -0.40 -0.55 8.46 7.96 2dnmA18 ARG 83 HA 0.00 0.09 0.71 -0.75 4.34 4.40 2dnmA18 ARG 83 HB2 -0.01 0.07 -0.10 -0.04 1.90 1.83 2dnmA18 ARG 83 HB3 0.00 0.00 -0.08 -0.04 1.80 1.68 2dnmA18 ARG 83 HG2 0.01 0.01 0.12 -0.04 1.67 1.76 2dnmA18 ARG 83 HG3 0.00 0.05 -0.20 -0.04 1.67 1.49 2dnmA18 ARG 83 HD2 0.00 0.05 -0.11 -0.04 3.22 3.12 2dnmA18 ARG 83 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 2dnmA18 GLU 84 H 0.01 0.14 0.09 -0.55 8.60 8.29 2dnmA18 GLU 84 HA 0.01 0.40 0.84 -0.75 4.29 4.79 2dnmA18 GLU 84 HB2 0.01 -0.03 0.09 -0.04 2.09 2.12 2dnmA18 GLU 84 HB3 0.01 -0.04 0.21 -0.04 1.99 2.13 2dnmA18 GLU 84 HG2 0.01 -0.05 -0.07 -0.04 2.34 2.20 2dnmA18 GLU 84 HG3 0.01 0.17 -0.00 -0.04 2.34 2.48 2dnmA18 LEU 85 H 0.01 0.32 0.15 -0.55 8.37 8.31 2dnmA18 LEU 85 HA 0.02 0.14 0.32 -0.75 4.35 4.08 2dnmA18 LEU 85 HB2 0.03 -0.03 0.14 -0.04 1.64 1.74 2dnmA18 LEU 85 HB3 0.03 -0.00 -0.07 -0.04 1.64 1.56 2dnmA18 LEU 85 HG 0.00 0.10 0.05 -0.04 1.64 1.75 2dnmA18 LEU 85 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 2dnmA18 LEU 85 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 2dnmA18 ARG 86 H 0.03 0.19 0.07 -0.55 8.46 8.20 2dnmA18 ARG 86 HA 0.02 0.08 0.50 -0.75 4.34 4.18 2dnmA18 ARG 86 HB2 0.02 -0.10 0.11 -0.04 1.90 1.89 2dnmA18 ARG 86 HB3 0.02 -0.03 0.11 -0.04 1.80 1.86 2dnmA18 ARG 86 HG2 0.01 0.02 0.01 -0.04 1.67 1.67 2dnmA18 ARG 86 HG3 0.02 0.11 0.08 -0.04 1.67 1.83 2dnmA18 ARG 86 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2dnmA18 ARG 86 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2dnmA18 VAL 87 H 0.05 0.41 0.20 -0.55 8.24 8.35 2dnmA18 VAL 87 HA 0.10 0.13 0.81 -0.75 4.13 4.41 2dnmA18 VAL 87 HB 0.11 -0.04 0.24 -0.04 2.12 2.39 2dnmA18 VAL 87 HG13 0.33 0.01 -0.13 -0.04 0.97 1.14 2dnmA18 VAL 87 HG23 0.14 0.01 -0.15 -0.04 0.95 0.91 2dnmA18 GLN 88 H 0.02 0.58 0.31 -0.55 8.47 8.84 2dnmA18 GLN 88 HA -0.02 0.21 0.91 -0.75 4.36 4.70 2dnmA18 GLN 88 HB2 -0.01 0.04 0.02 -0.04 2.15 2.16 2dnmA18 GLN 88 HB3 -0.01 -0.08 0.16 -0.04 2.02 2.05 2dnmA18 GLN 88 HG2 -0.01 0.05 -0.06 -0.04 2.40 2.34 2dnmA18 GLN 88 HG3 0.00 -0.07 -0.45 -0.04 2.39 1.84 2dnmA18 GLN 88 HE21 -0.00 0.03 -0.07 -0.04 6.97 6.88 2dnmA18 GLN 88 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 2dnmA18 VAL 89 H -0.02 0.19 0.19 -0.55 8.24 8.05 2dnmA18 VAL 89 HA -0.04 0.11 1.06 -0.75 4.13 4.51 2dnmA18 VAL 89 HB -0.03 0.00 0.16 -0.04 2.12 2.22 2dnmA18 VAL 89 HG13 -0.05 0.00 0.06 -0.04 0.97 0.94 2dnmA18 VAL 89 HG23 -0.10 0.01 -0.05 -0.04 0.95 0.77 2dnmA18 ALA 90 H 0.05 0.25 0.00 -0.55 8.40 8.15 2dnmA18 ALA 90 HA 0.07 0.16 0.52 -0.75 4.34 4.34 2dnmA18 ALA 90 HB3 0.21 0.00 0.05 -0.04 1.41 1.63 2dnmA18 ARG 91 H 0.04 0.43 -0.68 -0.55 8.46 7.70 2dnmA18 ARG 91 HA 0.05 0.19 0.91 -0.75 4.34 4.73 2dnmA18 ARG 91 HB2 0.01 -0.03 -0.08 -0.04 1.90 1.75 2dnmA18 ARG 91 HB3 0.00 -0.01 0.09 -0.04 1.80 1.84 2dnmA18 ARG 91 HG2 -0.01 -0.01 -0.14 -0.04 1.67 1.47 2dnmA18 ARG 91 HG3 -0.00 0.05 -0.13 -0.04 1.67 1.55 2dnmA18 ARG 91 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 2dnmA18 ARG 91 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 2dnmA18 TYR 92 H 0.14 0.25 0.03 -0.55 8.29 8.15 2dnmA18 TYR 92 HA -0.01 0.19 0.96 -0.75 4.56 4.95 2dnmA18 TYR 92 HB2 -0.01 0.03 -0.05 -0.04 3.06 3.00 2dnmA18 TYR 92 HB3 -0.00 -0.01 0.02 -0.04 2.98 2.95 2dnmA18 TYR 92 HD2 -0.01 0.01 -0.07 -0.04 7.15 7.03 2dnmA18 TYR 92 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.75 2dnmA18 GLY 93 H -0.53 0.25 0.16 -0.55 8.43 7.77 2dnmA18 GLY 93 HA2 -0.66 0.00 0.28 -0.51 4.01 3.12 2dnmA18 GLY 93 HA3 -0.25 0.17 0.77 -0.51 4.01 4.19 2dnmA18 ARG 94 H -0.13 0.13 0.14 -0.55 8.46 8.04 2dnmA18 ARG 94 HA -0.11 0.19 0.81 -0.75 4.34 4.48 2dnmA18 ARG 94 HB2 -0.07 0.00 0.05 -0.04 1.90 1.84 2dnmA18 ARG 94 HB3 -0.06 -0.00 0.01 -0.04 1.80 1.71 2dnmA18 ARG 94 HG2 -0.08 0.05 -0.05 -0.04 1.67 1.55 2dnmA18 ARG 94 HG3 -0.10 -0.04 -0.05 -0.04 1.67 1.44 2dnmA18 ARG 94 HD2 -0.04 0.00 -0.02 -0.04 3.22 3.12 2dnmA18 ARG 94 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.12 2dnmA18 ARG 95 H -0.05 0.18 0.07 -0.55 8.46 8.10 2dnmA18 ARG 95 HA -0.04 0.17 0.92 -0.75 4.34 4.63 2dnmA18 ARG 95 HB2 -0.04 0.04 -0.12 -0.04 1.90 1.74 2dnmA18 ARG 95 HB3 -0.04 -0.03 0.12 -0.04 1.80 1.81 2dnmA18 ARG 95 HG2 -0.03 0.03 -0.21 -0.04 1.67 1.42 2dnmA18 ARG 95 HG3 -0.03 0.04 -0.03 -0.04 1.67 1.61 2dnmA18 ARG 95 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.13 2dnmA18 ARG 95 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.11 2dnmA18 ASP 96 H -0.03 0.16 0.04 -0.55 8.40 8.02 2dnmA18 ASP 96 HA -0.02 0.02 0.43 -0.75 4.63 4.30 2dnmA18 ASP 96 HB2 -0.02 -0.01 0.06 -0.04 2.71 2.70 2dnmA18 ASP 96 HB3 -0.02 0.03 0.05 -0.04 2.70 2.73 2dnmA18 LEU 97 H -0.02 0.13 0.15 -0.55 8.37 8.09 2dnmA18 LEU 97 HA -0.01 0.19 0.98 -0.75 4.35 4.75 2dnmA18 LEU 97 HB2 -0.02 0.06 0.02 -0.04 1.64 1.66 2dnmA18 LEU 97 HB3 -0.01 -0.04 0.21 -0.04 1.64 1.76 2dnmA18 LEU 97 HG -0.01 -0.03 -0.00 -0.04 1.64 1.55 2dnmA18 LEU 97 HD13 -0.01 0.01 -0.23 -0.04 0.93 0.66 2dnmA18 LEU 97 HD23 -0.01 0.02 0.02 -0.04 0.89 0.87 2dnmA18 SER 98 H -0.01 0.28 0.13 -0.55 8.46 8.31 2dnmA18 SER 98 HA -0.01 0.15 0.78 -0.75 4.49 4.66 2dnmA18 SER 98 HB2 -0.01 0.00 -0.08 -0.04 3.95 3.82 2dnmA18 SER 98 HB3 -0.01 0.07 0.07 -0.04 3.93 4.02 2dnmA18 GLY 99 H -0.01 0.18 0.13 -0.55 8.43 8.19 2dnmA18 GLY 99 HA2 -0.01 0.16 0.78 -0.51 4.01 4.44 2dnmA18 GLY 99 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 2dnmA18 PRO 100 HA -0.00 -0.05 0.37 -0.51 4.44 4.25 2dnmA18 PRO 100 HB2 -0.00 0.08 0.01 -0.04 2.28 2.33 2dnmA18 PRO 100 HB3 -0.00 0.00 0.06 -0.04 2.02 2.04 2dnmA18 PRO 100 HG2 -0.00 0.04 0.08 -0.04 2.03 2.10 2dnmA18 PRO 100 HG3 -0.00 0.02 0.10 -0.04 2.03 2.10 2dnmA18 PRO 100 HD2 -0.00 0.11 0.19 -0.04 3.68 3.93 2dnmA18 PRO 100 HD3 -0.00 0.13 0.20 -0.04 3.65 3.94 2dnmA18 SER 101 H -0.00 -0.03 0.21 -0.55 8.46 8.09 2dnmA18 SER 101 HA -0.00 0.21 0.88 -0.75 4.49 4.83 2dnmA18 SER 101 HB2 -0.00 0.07 0.09 -0.04 3.95 4.07 2dnmA18 SER 101 HB3 -0.00 -0.11 0.16 -0.04 3.93 3.94 2dnmA18 SER 102 H -0.00 -0.05 0.14 -0.55 8.46 8.01 2dnmA18 SER 102 HA -0.00 0.11 0.40 -0.75 4.49 4.24 2dnmA18 SER 102 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 2dnmA18 SER 102 HB3 -0.00 0.00 0.13 -0.04 3.93 4.02 2dnmA18 GLY 103 H -0.00 0.17 0.06 -0.55 8.43 8.11 2dnmA18 GLY 103 HA2 -0.00 0.02 0.14 -0.51 4.01 3.66 2dnmA18 GLY 103 HA3 -0.00 0.30 0.68 -0.51 4.01 4.47