============================================================================= 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 0.063 -11.578 10.581 -99.200 -91.000 PHE 34 1.000 1.490 0.834 -4.215 -99.200 -91.000 TYR 37 0.840 -0.057 -1.399 -11.369 -99.200 -91.000 TYR 44 0.840 7.097 5.642 7.895 -99.200 -91.000 HIS 50 0.900 6.620 0.612 24.698 -99.200 -91.000 PHE 57 1.000 -1.801 4.048 9.788 -99.200 -91.000 PHE 59 1.000 1.122 7.325 5.380 -99.200 -91.000 PHE 62 1.000 4.232 5.351 -6.227 -99.200 -91.000 HIS 63 0.900 11.341 8.207 -7.940 -99.200 -91.000 TYR 92 0.840 -8.475 12.552 1.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnmA20 GLY 1 HA2 -0.00 -0.01 0.18 -0.51 4.01 3.67 2dnmA20 GLY 1 HA3 0.00 -0.06 0.20 -0.51 4.01 3.64 2dnmA20 SER 2 H -0.00 0.11 0.11 -0.55 8.46 8.14 2dnmA20 SER 2 HA 0.00 0.10 0.64 -0.75 4.49 4.47 2dnmA20 SER 2 HB2 -0.00 0.03 0.15 -0.04 3.95 4.09 2dnmA20 SER 2 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.87 2dnmA20 SER 3 H 0.00 0.23 0.18 -0.55 8.46 8.33 2dnmA20 SER 3 HA 0.00 0.12 0.75 -0.75 4.49 4.61 2dnmA20 SER 3 HB2 0.00 -0.04 -0.13 -0.04 3.95 3.74 2dnmA20 SER 3 HB3 0.00 0.10 -0.21 -0.04 3.93 3.78 2dnmA20 GLY 4 H 0.00 0.13 0.08 -0.55 8.43 8.10 2dnmA20 GLY 4 HA2 0.00 0.17 0.69 -0.51 4.01 4.36 2dnmA20 GLY 4 HA3 0.00 0.01 0.35 -0.51 4.01 3.86 2dnmA20 SER 5 H 0.00 0.11 0.09 -0.55 8.46 8.12 2dnmA20 SER 5 HA 0.00 0.21 0.95 -0.75 4.49 4.89 2dnmA20 SER 5 HB2 0.00 0.05 -0.01 -0.04 3.95 3.95 2dnmA20 SER 5 HB3 0.00 -0.00 -0.04 -0.04 3.93 3.85 2dnmA20 SER 6 H 0.00 0.21 0.05 -0.55 8.46 8.18 2dnmA20 SER 6 HA 0.01 0.11 0.69 -0.75 4.49 4.54 2dnmA20 SER 6 HB2 0.01 0.01 -0.00 -0.04 3.95 3.93 2dnmA20 SER 6 HB3 0.00 -0.01 0.14 -0.04 3.93 4.02 2dnmA20 GLY 7 H 0.01 0.24 0.22 -0.55 8.43 8.36 2dnmA20 GLY 7 HA2 0.00 0.21 0.87 -0.51 4.01 4.58 2dnmA20 GLY 7 HA3 0.01 -0.02 0.28 -0.51 4.01 3.77 2dnmA20 PRO 8 HA 0.01 0.12 0.47 -0.51 4.44 4.52 2dnmA20 PRO 8 HB2 0.00 0.02 -0.01 -0.04 2.28 2.26 2dnmA20 PRO 8 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2dnmA20 PRO 8 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 2dnmA20 PRO 8 HG3 0.00 0.06 0.08 -0.04 2.03 2.12 2dnmA20 PRO 8 HD2 0.00 0.07 0.23 -0.04 3.68 3.94 2dnmA20 PRO 8 HD3 0.00 0.18 0.20 -0.04 3.65 4.00 2dnmA20 ASP 9 H 0.01 0.04 -0.14 -0.55 8.40 7.76 2dnmA20 ASP 9 HA 0.01 0.01 0.39 -0.75 4.63 4.29 2dnmA20 ASP 9 HB2 0.01 0.01 -0.01 -0.04 2.71 2.68 2dnmA20 ASP 9 HB3 0.01 0.03 -0.03 -0.04 2.70 2.67 2dnmA20 VAL 10 H 0.02 0.13 0.19 -0.55 8.24 8.03 2dnmA20 VAL 10 HA 0.03 0.18 0.89 -0.75 4.13 4.48 2dnmA20 VAL 10 HB 0.06 -0.07 0.04 -0.04 2.12 2.11 2dnmA20 VAL 10 HG13 0.06 0.07 -0.04 -0.04 0.97 1.02 2dnmA20 VAL 10 HG23 0.04 -0.02 0.13 -0.04 0.95 1.06 2dnmA20 ASP 11 H 0.02 0.27 0.04 -0.55 8.40 8.19 2dnmA20 ASP 11 HA 0.01 0.18 0.92 -0.75 4.63 4.98 2dnmA20 ASP 11 HB2 0.00 0.04 0.12 -0.04 2.71 2.83 2dnmA20 ASP 11 HB3 -0.00 0.03 0.01 -0.04 2.70 2.69 2dnmA20 GLY 12 H 0.01 0.21 -0.04 -0.55 8.43 8.06 2dnmA20 GLY 12 HA2 0.02 0.00 0.21 -0.51 4.01 3.73 2dnmA20 GLY 12 HA3 -0.00 0.07 0.26 -0.51 4.01 3.83 2dnmA20 MET 13 H 0.03 -0.04 -0.49 -0.55 8.47 7.43 2dnmA20 MET 13 HA 0.02 0.10 0.30 -0.75 4.52 4.19 2dnmA20 MET 13 HB2 0.05 0.06 -0.05 -0.04 2.15 2.16 2dnmA20 MET 13 HB3 0.05 -0.02 0.09 -0.04 2.03 2.11 2dnmA20 MET 13 HG2 0.06 -0.22 0.07 -0.04 2.63 2.49 2dnmA20 MET 13 HG3 0.07 0.08 0.04 -0.04 2.56 2.71 2dnmA20 MET 13 HE3 0.12 -0.07 -0.01 -0.04 2.10 2.10 2dnmA20 ILE 14 H 0.05 0.07 -0.23 -0.55 8.25 7.60 2dnmA20 ILE 14 HA -0.00 0.20 0.84 -0.75 4.18 4.46 2dnmA20 ILE 14 HB 0.05 -0.15 -0.05 -0.04 1.89 1.71 2dnmA20 ILE 14 HG12 0.02 -0.02 -0.79 -0.04 1.49 0.65 2dnmA20 ILE 14 HG13 -0.00 0.04 -0.38 -0.04 1.21 0.83 2dnmA20 ILE 14 HG23 -0.18 -0.00 -0.11 -0.04 0.93 0.59 2dnmA20 ILE 14 HD13 -0.04 0.01 0.03 -0.04 0.88 0.84 2dnmA20 THR 15 H 0.01 0.22 0.15 -0.55 8.28 8.10 2dnmA20 THR 15 HA 0.11 0.32 1.00 -0.75 4.39 5.07 2dnmA20 THR 15 HB 0.08 -0.09 0.08 -0.04 4.32 4.35 2dnmA20 THR 15 HG23 0.25 0.00 -0.03 -0.04 1.22 1.40 2dnmA20 LEU 16 H 0.13 0.34 0.31 -0.55 8.37 8.62 2dnmA20 LEU 16 HA -0.08 0.03 0.85 -0.75 4.35 4.39 2dnmA20 LEU 16 HB2 -0.03 0.01 0.05 -0.04 1.64 1.63 2dnmA20 LEU 16 HB3 -0.26 0.09 -0.16 -0.04 1.64 1.26 2dnmA20 LEU 16 HG -0.44 -0.01 -0.49 -0.04 1.64 0.65 2dnmA20 LEU 16 HD13 -1.20 -0.01 -0.14 -0.04 0.93 -0.46 2dnmA20 LEU 16 HD23 -0.30 0.04 -0.10 -0.04 0.89 0.48 2dnmA20 LYS 17 H -0.07 0.31 0.28 -0.55 8.42 8.39 2dnmA20 LYS 17 HA -0.45 0.20 0.86 -0.75 4.32 4.18 2dnmA20 LYS 17 HB2 -0.14 -0.19 0.02 -0.04 1.87 1.52 2dnmA20 LYS 17 HB3 -0.09 0.21 0.01 -0.04 1.79 1.87 2dnmA20 LYS 17 HG2 -0.16 -0.01 -0.05 -0.04 1.46 1.21 2dnmA20 LYS 17 HG3 -0.25 -0.01 -0.06 -0.04 1.46 1.09 2dnmA20 LYS 17 HD2 -1.59 0.14 0.10 -0.04 1.69 0.29 2dnmA20 LYS 17 HD3 -0.26 -0.07 0.02 -0.04 1.68 1.33 2dnmA20 LYS 17 HE2 -0.36 -0.04 -0.01 -0.04 2.99 2.53 2dnmA20 LYS 17 HE3 -0.32 -0.02 -0.03 -0.04 2.99 2.58 2dnmA20 VAL 18 H -0.19 0.49 0.31 -0.55 8.24 8.30 2dnmA20 VAL 18 HA 0.04 0.24 1.01 -0.75 4.13 4.67 2dnmA20 VAL 18 HB 0.08 -0.10 0.06 -0.04 2.12 2.12 2dnmA20 VAL 18 HG13 0.10 0.03 -0.16 -0.04 0.97 0.89 2dnmA20 VAL 18 HG23 0.27 0.04 -0.35 -0.04 0.95 0.88 2dnmA20 ASP 19 H 0.02 0.60 0.15 -0.55 8.40 8.63 2dnmA20 ASP 19 HA 0.10 0.19 0.95 -0.75 4.63 5.12 2dnmA20 ASP 19 HB2 0.02 0.06 0.07 -0.04 2.71 2.82 2dnmA20 ASP 19 HB3 0.03 -0.03 0.10 -0.04 2.70 2.76 2dnmA20 ASN 20 H 0.06 0.13 0.12 -0.55 8.53 8.29 2dnmA20 ASN 20 HA 0.03 0.03 0.28 -0.75 4.76 4.34 2dnmA20 ASN 20 HB2 0.02 -0.10 -0.35 -0.04 2.88 2.40 2dnmA20 ASN 20 HB3 0.01 0.02 0.14 -0.04 2.79 2.91 2dnmA20 ASN 20 HD21 0.01 -0.06 -0.60 -0.04 7.03 6.33 2dnmA20 ASN 20 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.60 2dnmA20 LEU 21 H 0.02 0.35 -0.14 -0.55 8.37 8.06 2dnmA20 LEU 21 HA -0.03 0.09 0.81 -0.75 4.35 4.47 2dnmA20 LEU 21 HB2 0.00 0.20 -0.02 -0.04 1.64 1.78 2dnmA20 LEU 21 HB3 -0.02 -0.01 -0.13 -0.04 1.64 1.43 2dnmA20 LEU 21 HG 0.02 0.09 -0.53 -0.04 1.64 1.18 2dnmA20 LEU 21 HD13 0.03 -0.02 -0.20 -0.04 0.93 0.70 2dnmA20 LEU 21 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 2dnmA20 THR 22 H -0.07 0.17 0.02 -0.55 8.28 7.85 2dnmA20 THR 22 HA -0.03 0.11 0.33 -0.75 4.39 4.04 2dnmA20 THR 22 HB -0.13 0.10 0.07 -0.04 4.32 4.32 2dnmA20 THR 22 HG23 -0.22 -0.02 0.02 -0.04 1.22 0.95 2dnmA20 TYR 23 H 0.12 0.13 0.10 -0.55 8.29 8.09 2dnmA20 TYR 23 HA -0.02 0.13 0.25 -0.75 4.56 4.17 2dnmA20 TYR 23 HB2 -0.01 0.05 -0.02 -0.04 3.06 3.03 2dnmA20 TYR 23 HB3 -0.01 0.05 0.08 -0.04 2.98 3.06 2dnmA20 TYR 23 HD2 -0.01 0.06 -0.04 -0.04 7.15 7.12 2dnmA20 TYR 23 HE2 -0.01 0.03 -0.00 -0.04 6.85 6.83 2dnmA20 ARG 24 H -1.04 -0.05 -0.40 -0.55 8.46 6.43 2dnmA20 ARG 24 HA -0.04 0.02 0.27 -0.75 4.34 3.84 2dnmA20 ARG 24 HB2 -0.35 -0.07 -0.02 -0.04 1.90 1.41 2dnmA20 ARG 24 HB3 -0.14 -0.01 -0.09 -0.04 1.80 1.52 2dnmA20 ARG 24 HG2 -0.43 -0.03 0.01 -0.04 1.67 1.18 2dnmA20 ARG 24 HG3 -0.27 -0.01 -0.01 -0.04 1.67 1.35 2dnmA20 ARG 24 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 2dnmA20 ARG 24 HD3 -0.01 0.04 0.01 -0.04 3.22 3.22 2dnmA20 THR 25 H -0.15 0.27 -0.37 -0.55 8.28 7.48 2dnmA20 THR 25 HA -0.07 -0.18 0.29 -0.75 4.39 3.68 2dnmA20 THR 25 HB -0.04 0.15 -0.17 -0.04 4.32 4.22 2dnmA20 THR 25 HG23 -0.03 -0.02 -0.18 -0.04 1.22 0.94 2dnmA20 SER 26 H -0.04 -0.02 0.23 -0.55 8.46 8.08 2dnmA20 SER 26 HA -0.02 0.32 0.81 -0.75 4.49 4.84 2dnmA20 SER 26 HB2 -0.02 -0.10 0.08 -0.04 3.95 3.86 2dnmA20 SER 26 HB3 -0.02 -0.13 0.11 -0.04 3.93 3.85 2dnmA20 PRO 27 HA -0.00 0.08 0.26 -0.51 4.44 4.27 2dnmA20 PRO 27 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.27 2dnmA20 PRO 27 HB3 -0.00 0.09 0.06 -0.04 2.02 2.12 2dnmA20 PRO 27 HG2 -0.02 0.07 0.11 -0.04 2.03 2.14 2dnmA20 PRO 27 HG3 -0.03 0.11 0.08 -0.04 2.03 2.15 2dnmA20 PRO 27 HD2 -0.02 0.11 0.24 -0.04 3.68 3.97 2dnmA20 PRO 27 HD3 -0.02 0.27 0.20 -0.04 3.65 4.06 2dnmA20 ASP 28 H -0.02 0.15 -0.23 -0.55 8.40 7.75 2dnmA20 ASP 28 HA -0.02 0.10 0.35 -0.75 4.63 4.31 2dnmA20 ASP 28 HB2 -0.02 -0.04 0.06 -0.04 2.71 2.67 2dnmA20 ASP 28 HB3 -0.02 0.05 -0.03 -0.04 2.70 2.66 2dnmA20 SER 29 H -0.03 0.12 -0.19 -0.55 8.46 7.81 2dnmA20 SER 29 HA -0.05 0.09 0.44 -0.75 4.49 4.21 2dnmA20 SER 29 HB2 -0.05 -0.07 0.22 -0.04 3.95 4.01 2dnmA20 SER 29 HB3 -0.06 0.05 -0.02 -0.04 3.93 3.85 2dnmA20 LEU 30 H -0.05 0.50 0.04 -0.55 8.37 8.31 2dnmA20 LEU 30 HA -0.16 0.02 0.24 -0.75 4.35 3.70 2dnmA20 LEU 30 HB2 -0.02 -0.00 -0.06 -0.04 1.64 1.51 2dnmA20 LEU 30 HB3 -0.00 0.05 -0.12 -0.04 1.64 1.53 2dnmA20 LEU 30 HG 0.10 -0.02 -0.14 -0.04 1.64 1.54 2dnmA20 LEU 30 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 2dnmA20 LEU 30 HD23 0.09 -0.00 -0.16 -0.04 0.89 0.78 2dnmA20 ARG 31 H -0.05 0.26 -1.04 -0.55 8.46 7.08 2dnmA20 ARG 31 HA -0.01 0.03 0.61 -0.75 4.34 4.22 2dnmA20 ARG 31 HB2 -0.01 0.16 0.06 -0.04 1.90 2.06 2dnmA20 ARG 31 HB3 -0.02 0.09 0.09 -0.04 1.80 1.92 2dnmA20 ARG 31 HG2 -0.02 -0.08 0.00 -0.04 1.67 1.54 2dnmA20 ARG 31 HG3 -0.01 -0.01 -0.05 -0.04 1.67 1.56 2dnmA20 ARG 31 HD2 -0.01 0.00 -0.39 -0.04 3.22 2.79 2dnmA20 ARG 31 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.10 2dnmA20 ARG 32 H -0.06 0.55 0.20 -0.55 8.46 8.59 2dnmA20 ARG 32 HA -0.02 0.00 0.48 -0.75 4.34 4.04 2dnmA20 ARG 32 HB2 -0.05 0.07 0.25 -0.04 1.90 2.13 2dnmA20 ARG 32 HB3 -0.04 -0.06 0.11 -0.04 1.80 1.77 2dnmA20 ARG 32 HG2 -0.02 -0.04 0.08 -0.04 1.67 1.64 2dnmA20 ARG 32 HG3 -0.02 0.07 0.09 -0.04 1.67 1.77 2dnmA20 ARG 32 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2dnmA20 ARG 32 HD3 -0.03 -0.03 -0.05 -0.04 3.22 3.06 2dnmA20 VAL 33 H -0.19 0.29 -0.81 -0.55 8.24 6.98 2dnmA20 VAL 33 HA -0.10 0.09 0.50 -0.75 4.13 3.87 2dnmA20 VAL 33 HB -0.90 0.15 -0.01 -0.04 2.12 1.31 2dnmA20 VAL 33 HG13 -0.40 -0.01 -0.13 -0.04 0.97 0.38 2dnmA20 VAL 33 HG23 -0.20 0.01 -0.19 -0.04 0.95 0.52 2dnmA20 PHE 34 H -0.25 0.33 -0.12 -0.55 8.34 7.75 2dnmA20 PHE 34 HA 0.34 0.16 0.71 -0.75 4.62 5.06 2dnmA20 PHE 34 HB2 0.09 0.05 0.02 -0.04 3.15 3.26 2dnmA20 PHE 34 HB3 0.48 -0.08 0.07 -0.04 3.06 3.49 2dnmA20 PHE 34 HD2 0.11 0.02 -0.12 -0.04 7.28 7.25 2dnmA20 PHE 34 HE2 0.06 0.02 -0.14 -0.04 7.38 7.28 2dnmA20 PHE 34 HZ 0.04 0.00 -0.16 -0.04 7.32 7.17 2dnmA20 GLU 35 H 0.09 0.14 -0.69 -0.55 8.60 7.60 2dnmA20 GLU 35 HA 0.08 0.32 0.72 -0.75 4.29 4.66 2dnmA20 GLU 35 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 2dnmA20 GLU 35 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.89 2dnmA20 GLU 35 HG2 0.01 0.10 0.00 -0.04 2.34 2.42 2dnmA20 GLU 35 HG3 -0.00 -0.08 -0.17 -0.04 2.34 2.04 2dnmA20 LYS 36 H 0.02 0.22 -0.09 -0.55 8.42 8.01 2dnmA20 LYS 36 HA -0.08 0.06 0.32 -0.75 4.32 3.87 2dnmA20 LYS 36 HB2 -0.13 0.03 0.11 -0.04 1.87 1.84 2dnmA20 LYS 36 HB3 -0.50 0.04 -0.05 -0.04 1.79 1.24 2dnmA20 LYS 36 HG2 -0.19 0.01 0.11 -0.04 1.46 1.35 2dnmA20 LYS 36 HG3 -0.12 -0.03 0.05 -0.04 1.46 1.32 2dnmA20 LYS 36 HD2 -0.41 0.01 -0.05 -0.04 1.69 1.21 2dnmA20 LYS 36 HD3 -0.15 -0.03 0.00 -0.04 1.68 1.46 2dnmA20 LYS 36 HE2 -0.13 0.04 0.03 -0.04 2.99 2.89 2dnmA20 LYS 36 HE3 -0.12 0.00 -0.00 -0.04 2.99 2.83 2dnmA20 TYR 37 H 0.20 -0.04 -0.94 -0.55 8.29 6.96 2dnmA20 TYR 37 HA 0.08 0.16 0.78 -0.75 4.56 4.83 2dnmA20 TYR 37 HB2 0.21 -0.03 0.03 -0.04 3.06 3.23 2dnmA20 TYR 37 HB3 0.11 -0.03 -0.03 -0.04 2.98 2.99 2dnmA20 TYR 37 HD2 0.12 -0.01 -0.04 -0.04 7.15 7.18 2dnmA20 TYR 37 HE2 0.06 0.05 -0.03 -0.04 6.85 6.89 2dnmA20 GLY 38 H 0.35 0.46 0.02 -0.55 8.43 8.71 2dnmA20 GLY 38 HA2 0.17 0.15 0.80 -0.51 4.01 4.62 2dnmA20 GLY 38 HA3 0.30 -0.14 0.21 -0.51 4.01 3.87 2dnmA20 ARG 39 H 0.12 0.02 0.08 -0.55 8.46 8.13 2dnmA20 ARG 39 HA 0.02 0.22 0.81 -0.75 4.34 4.64 2dnmA20 ARG 39 HB2 0.19 -0.12 0.17 -0.04 1.90 2.11 2dnmA20 ARG 39 HB3 0.13 0.08 0.00 -0.04 1.80 1.97 2dnmA20 ARG 39 HG2 0.07 -0.00 -0.01 -0.04 1.67 1.68 2dnmA20 ARG 39 HG3 0.05 0.10 -0.06 -0.04 1.67 1.73 2dnmA20 ARG 39 HD2 0.06 0.06 -0.07 -0.04 3.22 3.22 2dnmA20 ARG 39 HD3 0.09 -0.10 -0.12 -0.04 3.22 3.05 2dnmA20 VAL 40 H -0.10 0.30 -0.01 -0.55 8.24 7.88 2dnmA20 VAL 40 HA -0.75 0.00 0.32 -0.75 4.13 2.95 2dnmA20 VAL 40 HB -0.08 -0.01 0.08 -0.04 2.12 2.07 2dnmA20 VAL 40 HG13 -0.08 -0.00 -0.25 -0.04 0.97 0.60 2dnmA20 VAL 40 HG23 -0.04 0.04 -0.02 -0.04 0.95 0.88 2dnmA20 GLY 41 H -0.52 0.48 0.46 -0.55 8.43 8.30 2dnmA20 GLY 41 HA2 -0.07 0.06 0.43 -0.51 4.01 3.92 2dnmA20 GLY 41 HA3 -0.30 -0.06 0.22 -0.51 4.01 3.36 2dnmA20 ASP 42 H -0.08 0.19 0.16 -0.55 8.40 8.12 2dnmA20 ASP 42 HA 0.02 0.20 0.80 -0.75 4.63 4.90 2dnmA20 ASP 42 HB2 0.06 -0.07 0.01 -0.04 2.71 2.67 2dnmA20 ASP 42 HB3 0.06 0.05 0.00 -0.04 2.70 2.78 2dnmA20 VAL 43 H 0.05 0.21 0.09 -0.55 8.24 8.04 2dnmA20 VAL 43 HA 0.12 0.19 1.01 -0.75 4.13 4.70 2dnmA20 VAL 43 HB 0.04 -0.03 0.12 -0.04 2.12 2.20 2dnmA20 VAL 43 HG13 0.06 0.01 -0.16 -0.04 0.97 0.85 2dnmA20 VAL 43 HG23 0.02 -0.00 -0.15 -0.04 0.95 0.78 2dnmA20 TYR 44 H 0.26 0.71 0.36 -0.55 8.29 9.07 2dnmA20 TYR 44 HA 0.06 0.15 0.97 -0.75 4.56 4.98 2dnmA20 TYR 44 HB2 0.08 -0.03 -0.07 -0.04 3.06 3.00 2dnmA20 TYR 44 HB3 0.18 0.02 0.17 -0.04 2.98 3.31 2dnmA20 TYR 44 HD2 0.14 -0.03 -0.15 -0.04 7.15 7.07 2dnmA20 TYR 44 HE2 0.05 -0.01 -0.07 -0.04 6.85 6.79 2dnmA20 ILE 45 H -0.44 0.21 0.09 -0.55 8.25 7.55 2dnmA20 ILE 45 HA 0.02 0.15 1.00 -0.75 4.18 4.59 2dnmA20 ILE 45 HB -0.11 -0.01 0.15 -0.04 1.89 1.88 2dnmA20 ILE 45 HG12 0.02 0.04 -0.16 -0.04 1.49 1.35 2dnmA20 ILE 45 HG13 0.01 -0.12 -0.66 -0.04 1.21 0.40 2dnmA20 ILE 45 HG23 -0.05 0.03 -0.06 -0.04 0.93 0.80 2dnmA20 ILE 45 HD13 -0.02 -0.00 -0.23 -0.04 0.88 0.59 2dnmA20 PRO 46 HA -0.06 -0.00 0.31 -0.51 4.44 4.17 2dnmA20 PRO 46 HB2 -0.16 -0.04 0.01 -0.04 2.28 2.05 2dnmA20 PRO 46 HB3 0.06 0.02 0.14 -0.04 2.02 2.19 2dnmA20 PRO 46 HG2 -0.03 0.09 0.07 -0.04 2.03 2.12 2dnmA20 PRO 46 HG3 0.51 -0.01 0.04 -0.04 2.03 2.52 2dnmA20 PRO 46 HD2 0.08 0.31 0.39 -0.04 3.68 4.42 2dnmA20 PRO 46 HD3 0.45 0.05 0.01 -0.04 3.65 4.11 2dnmA20 ARG 47 H -0.03 0.09 0.15 -0.55 8.46 8.12 2dnmA20 ARG 47 HA -0.05 0.33 0.42 -0.75 4.34 4.28 2dnmA20 ARG 47 HB2 -0.03 0.18 0.23 -0.04 1.90 2.23 2dnmA20 ARG 47 HB3 -0.06 0.06 -0.15 -0.04 1.80 1.61 2dnmA20 ARG 47 HG2 -0.03 -0.15 -0.02 -0.04 1.67 1.44 2dnmA20 ARG 47 HG3 -0.02 0.03 -0.20 -0.04 1.67 1.44 2dnmA20 ARG 47 HD2 -0.03 0.07 -0.05 -0.04 3.22 3.17 2dnmA20 ARG 47 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.08 2dnmA20 GLU 48 H -0.02 0.20 0.09 -0.55 8.60 8.33 2dnmA20 GLU 48 HA 0.00 0.11 0.84 -0.75 4.29 4.49 2dnmA20 GLU 48 HB2 0.00 -0.06 0.06 -0.04 2.09 2.05 2dnmA20 GLU 48 HB3 0.02 0.00 -0.03 -0.04 1.99 1.94 2dnmA20 GLU 48 HG2 -0.02 0.06 -0.15 -0.04 2.34 2.19 2dnmA20 GLU 48 HG3 -0.00 -0.02 -0.00 -0.04 2.34 2.27 2dnmA20 PRO 49 HA -0.03 -0.03 0.40 -0.51 4.44 4.26 2dnmA20 PRO 49 HB2 0.21 0.03 0.12 -0.04 2.28 2.59 2dnmA20 PRO 49 HB3 0.14 0.00 0.09 -0.04 2.02 2.21 2dnmA20 PRO 49 HG2 0.07 0.03 0.10 -0.04 2.03 2.19 2dnmA20 PRO 49 HG3 0.05 0.03 0.11 -0.04 2.03 2.18 2dnmA20 PRO 49 HD2 0.04 0.11 0.20 -0.04 3.68 3.98 2dnmA20 PRO 49 HD3 0.03 0.18 0.25 -0.04 3.65 4.07 2dnmA20 HIS 50 H -0.19 0.09 0.24 -0.55 8.41 8.00 2dnmA20 HIS 50 HA -0.00 -0.03 0.36 -0.75 4.63 4.21 2dnmA20 HIS 50 HB2 -0.00 0.24 0.22 -0.04 3.26 3.67 2dnmA20 HIS 50 HB3 -0.00 -0.04 0.20 -0.04 3.20 3.32 2dnmA20 HIS 50 HD2 0.00 -0.00 0.02 -0.04 6.97 6.95 2dnmA20 HIS 50 HE1 0.01 0.00 -0.03 -0.04 7.75 7.68 2dnmA20 THR 51 H 0.01 0.34 0.05 -0.55 8.28 8.13 2dnmA20 THR 51 HA 0.02 -0.01 0.44 -0.75 4.39 4.09 2dnmA20 THR 51 HB 0.03 0.22 0.07 -0.04 4.32 4.59 2dnmA20 THR 51 HG23 0.03 0.09 -0.38 -0.04 1.22 0.92 2dnmA20 LYS 52 H -0.00 0.16 0.14 -0.55 8.42 8.16 2dnmA20 LYS 52 HA -0.03 0.17 0.70 -0.75 4.32 4.42 2dnmA20 LYS 52 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.91 2dnmA20 LYS 52 HB3 -0.02 0.05 0.19 -0.04 1.79 1.97 2dnmA20 LYS 52 HG2 -0.02 0.00 0.04 -0.04 1.46 1.44 2dnmA20 LYS 52 HG3 -0.02 0.05 0.01 -0.04 1.46 1.45 2dnmA20 LYS 52 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 2dnmA20 LYS 52 HD3 -0.01 -0.11 -0.05 -0.04 1.68 1.47 2dnmA20 LYS 52 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2dnmA20 LYS 52 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2dnmA20 ALA 53 H -0.01 -0.04 -0.42 -0.55 8.40 7.39 2dnmA20 ALA 53 HA -0.01 0.14 0.57 -0.75 4.34 4.29 2dnmA20 ALA 53 HB3 -0.00 0.00 0.06 -0.04 1.41 1.42 2dnmA20 PRO 54 HA -0.06 0.39 0.22 -0.51 4.44 4.48 2dnmA20 PRO 54 HB2 -0.00 -0.04 -0.18 -0.04 2.28 2.02 2dnmA20 PRO 54 HB3 -0.04 -0.03 -0.01 -0.04 2.02 1.90 2dnmA20 PRO 54 HG2 0.01 0.27 0.10 -0.04 2.03 2.38 2dnmA20 PRO 54 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 2dnmA20 PRO 54 HD2 0.03 -0.00 0.20 -0.04 3.68 3.86 2dnmA20 PRO 54 HD3 -0.01 0.18 0.31 -0.04 3.65 4.09 2dnmA20 ARG 55 H -0.13 0.07 -0.02 -0.55 8.46 7.82 2dnmA20 ARG 55 HA -0.06 0.24 0.85 -0.75 4.34 4.62 2dnmA20 ARG 55 HB2 -0.37 -0.08 0.07 -0.04 1.90 1.48 2dnmA20 ARG 55 HB3 -0.22 -0.04 -0.03 -0.04 1.80 1.46 2dnmA20 ARG 55 HG2 -0.05 -0.00 -0.17 -0.04 1.67 1.40 2dnmA20 ARG 55 HG3 -0.09 0.04 -0.54 -0.04 1.67 1.04 2dnmA20 ARG 55 HD2 -0.01 0.22 0.11 -0.04 3.22 3.49 2dnmA20 ARG 55 HD3 -0.12 -0.12 0.01 -0.04 3.22 2.94 2dnmA20 GLY 56 H -0.28 0.11 0.13 -0.55 8.43 7.84 2dnmA20 GLY 56 HA2 -0.02 0.17 0.39 -0.51 4.01 4.05 2dnmA20 GLY 56 HA3 -0.00 0.03 0.38 -0.51 4.01 3.91 2dnmA20 PHE 57 H -0.72 0.06 0.21 -0.55 8.34 7.33 2dnmA20 PHE 57 HA -0.01 0.39 1.17 -0.75 4.62 5.41 2dnmA20 PHE 57 HB2 -0.12 0.06 0.12 -0.04 3.15 3.17 2dnmA20 PHE 57 HB3 -0.01 -0.06 0.05 -0.04 3.06 2.99 2dnmA20 PHE 57 HD2 0.15 0.02 -0.12 -0.04 7.28 7.29 2dnmA20 PHE 57 HE2 0.19 0.01 -0.03 -0.04 7.38 7.52 2dnmA20 PHE 57 HZ 0.12 0.02 -0.01 -0.04 7.32 7.41 2dnmA20 ALA 58 H 0.07 0.47 0.43 -0.55 8.40 8.83 2dnmA20 ALA 58 HA 0.31 0.13 0.84 -0.75 4.34 4.86 2dnmA20 ALA 58 HB3 0.11 0.03 0.05 -0.04 1.41 1.55 2dnmA20 PHE 59 H 0.42 0.67 0.37 -0.55 8.34 9.24 2dnmA20 PHE 59 HA 0.15 0.35 1.02 -0.75 4.62 5.38 2dnmA20 PHE 59 HB2 0.15 -0.03 0.07 -0.04 3.15 3.30 2dnmA20 PHE 59 HB3 0.07 -0.04 0.00 -0.04 3.06 3.05 2dnmA20 PHE 59 HD2 0.18 -0.06 -0.19 -0.04 7.28 7.17 2dnmA20 PHE 59 HE2 0.22 -0.03 -0.08 -0.04 7.38 7.44 2dnmA20 PHE 59 HZ -0.05 0.00 -0.05 -0.04 7.32 7.18 2dnmA20 VAL 60 H 0.22 0.51 0.38 -0.55 8.24 8.80 2dnmA20 VAL 60 HA 0.20 0.29 1.18 -0.75 4.13 5.05 2dnmA20 VAL 60 HB 0.34 -0.03 0.05 -0.04 2.12 2.43 2dnmA20 VAL 60 HG13 0.10 0.02 -0.06 -0.04 0.97 0.99 2dnmA20 VAL 60 HG23 0.42 0.05 -0.21 -0.04 0.95 1.17 2dnmA20 ARG 61 H 0.07 0.59 0.39 -0.55 8.46 8.95 2dnmA20 ARG 61 HA 0.20 0.44 1.13 -0.75 4.34 5.36 2dnmA20 ARG 61 HB2 0.01 -0.16 0.19 -0.04 1.90 1.90 2dnmA20 ARG 61 HB3 0.04 0.04 0.11 -0.04 1.80 1.94 2dnmA20 ARG 61 HG2 0.11 -0.04 -0.22 -0.04 1.67 1.48 2dnmA20 ARG 61 HG3 0.05 0.00 -0.03 -0.04 1.67 1.65 2dnmA20 ARG 61 HD2 0.05 -0.09 -0.06 -0.04 3.22 3.07 2dnmA20 ARG 61 HD3 0.08 0.06 -0.15 -0.04 3.22 3.17 2dnmA20 PHE 62 H 0.22 0.47 0.31 -0.55 8.34 8.79 2dnmA20 PHE 62 HA -0.30 0.14 0.95 -0.75 4.62 4.66 2dnmA20 PHE 62 HB2 -0.08 0.11 0.01 -0.04 3.15 3.15 2dnmA20 PHE 62 HB3 -0.08 -0.24 0.15 -0.04 3.06 2.85 2dnmA20 PHE 62 HD2 -0.06 -0.09 -0.41 -0.04 7.28 6.69 2dnmA20 PHE 62 HE2 -0.11 0.03 -0.22 -0.04 7.38 7.03 2dnmA20 PHE 62 HZ -0.61 0.02 -0.12 -0.04 7.32 6.57 2dnmA20 HIS 63 H 0.06 0.02 0.20 -0.55 8.41 8.15 2dnmA20 HIS 63 HA 0.07 0.22 0.96 -0.75 4.63 5.13 2dnmA20 HIS 63 HB2 0.06 -0.07 0.12 -0.04 3.26 3.34 2dnmA20 HIS 63 HB3 0.04 0.04 0.07 -0.04 3.20 3.32 2dnmA20 HIS 63 HD2 0.02 -0.05 0.07 -0.04 6.97 6.97 2dnmA20 HIS 63 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 2dnmA20 ASP 64 H 0.19 -0.07 0.17 -0.55 8.40 8.15 2dnmA20 ASP 64 HA 0.08 0.32 0.89 -0.75 4.63 5.16 2dnmA20 ASP 64 HB2 0.11 0.10 0.04 -0.04 2.71 2.91 2dnmA20 ASP 64 HB3 0.10 -0.11 0.02 -0.04 2.70 2.67 2dnmA20 ARG 65 H 0.03 0.13 0.16 -0.55 8.46 8.23 2dnmA20 ARG 65 HA -0.05 0.25 0.78 -0.75 4.34 4.57 2dnmA20 ARG 65 HB2 -0.00 -0.02 0.17 -0.04 1.90 2.01 2dnmA20 ARG 65 HB3 -0.03 0.06 -0.02 -0.04 1.80 1.77 2dnmA20 ARG 65 HG2 -0.03 0.04 0.00 -0.04 1.67 1.65 2dnmA20 ARG 65 HG3 -0.00 0.01 -0.17 -0.04 1.67 1.47 2dnmA20 ARG 65 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 2dnmA20 ARG 65 HD3 -0.00 0.09 -0.01 -0.04 3.22 3.25 2dnmA20 ARG 66 H 0.01 0.11 0.14 -0.55 8.46 8.17 2dnmA20 ARG 66 HA -0.02 0.13 0.38 -0.75 4.34 4.07 2dnmA20 ARG 66 HB2 0.02 -0.07 0.18 -0.04 1.90 1.98 2dnmA20 ARG 66 HB3 0.02 0.10 -0.01 -0.04 1.80 1.87 2dnmA20 ARG 66 HG2 0.01 0.07 0.05 -0.04 1.67 1.76 2dnmA20 ARG 66 HG3 0.00 0.04 0.08 -0.04 1.67 1.74 2dnmA20 ARG 66 HD2 0.00 -0.14 0.13 -0.04 3.22 3.17 2dnmA20 ARG 66 HD3 0.01 0.03 0.09 -0.04 3.22 3.30 2dnmA20 ASP 67 H 0.04 0.04 -0.20 -0.55 8.40 7.73 2dnmA20 ASP 67 HA 0.08 0.14 0.27 -0.75 4.63 4.37 2dnmA20 ASP 67 HB2 0.18 0.14 -0.09 -0.04 2.71 2.90 2dnmA20 ASP 67 HB3 0.11 0.02 0.06 -0.04 2.70 2.86 2dnmA20 ALA 68 H -0.07 0.06 -0.57 -0.55 8.40 7.27 2dnmA20 ALA 68 HA -0.62 0.01 0.29 -0.75 4.34 3.26 2dnmA20 ALA 68 HB3 -0.49 0.05 0.03 -0.04 1.41 0.95 2dnmA20 GLN 69 H -0.12 0.54 -0.16 -0.55 8.47 8.18 2dnmA20 GLN 69 HA -0.14 -0.01 0.37 -0.75 4.36 3.83 2dnmA20 GLN 69 HB2 -0.06 0.16 0.24 -0.04 2.15 2.45 2dnmA20 GLN 69 HB3 -0.06 -0.01 -0.01 -0.04 2.02 1.89 2dnmA20 GLN 69 HG2 -0.08 0.02 -0.01 -0.04 2.40 2.29 2dnmA20 GLN 69 HG3 -0.05 -0.05 -0.02 -0.04 2.39 2.24 2dnmA20 GLN 69 HE21 -0.04 0.00 -0.01 -0.04 6.97 6.88 2dnmA20 GLN 69 HE22 -0.05 0.00 0.00 -0.04 7.69 7.61 2dnmA20 ASP 70 H -0.05 0.48 -0.06 -0.55 8.40 8.22 2dnmA20 ASP 70 HA -0.04 0.00 0.34 -0.75 4.63 4.17 2dnmA20 ASP 70 HB2 0.04 -0.01 0.09 -0.04 2.71 2.79 2dnmA20 ASP 70 HB3 0.09 0.05 0.05 -0.04 2.70 2.85 2dnmA20 ALA 71 H -0.13 0.46 -0.20 -0.55 8.40 7.99 2dnmA20 ALA 71 HA -1.05 -0.02 0.31 -0.75 4.34 2.83 2dnmA20 ALA 71 HB3 -0.07 0.00 0.05 -0.04 1.41 1.35 2dnmA20 GLU 72 H -0.28 0.56 -0.10 -0.55 8.60 8.23 2dnmA20 GLU 72 HA -0.16 -0.03 0.32 -0.75 4.29 3.67 2dnmA20 GLU 72 HB2 -0.26 -0.08 0.07 -0.04 2.09 1.79 2dnmA20 GLU 72 HB3 -0.17 0.07 0.20 -0.04 1.99 2.05 2dnmA20 GLU 72 HG2 -0.12 0.24 0.16 -0.04 2.34 2.58 2dnmA20 GLU 72 HG3 -0.13 -0.21 0.07 -0.04 2.34 2.03 2dnmA20 ALA 73 H -0.13 0.53 -0.03 -0.55 8.40 8.22 2dnmA20 ALA 73 HA -0.07 -0.05 0.33 -0.75 4.34 3.80 2dnmA20 ALA 73 HB3 -0.06 -0.00 0.08 -0.04 1.41 1.39 2dnmA20 ALA 74 H -0.13 0.50 -0.10 -0.55 8.40 8.12 2dnmA20 ALA 74 HA -0.01 -0.07 0.30 -0.75 4.34 3.80 2dnmA20 ALA 74 HB3 -0.12 -0.01 0.09 -0.04 1.41 1.33 2dnmA20 MET 75 H -0.12 0.35 0.01 -0.55 8.47 8.16 2dnmA20 MET 75 HA 0.03 -0.13 0.29 -0.75 4.52 3.95 2dnmA20 MET 75 HB2 0.05 0.19 0.16 -0.04 2.15 2.51 2dnmA20 MET 75 HB3 0.08 -0.08 0.04 -0.04 2.03 2.02 2dnmA20 MET 75 HG2 0.08 -0.00 0.03 -0.04 2.63 2.69 2dnmA20 MET 75 HG3 0.27 -0.06 -0.07 -0.04 2.56 2.67 2dnmA20 MET 75 HE3 0.03 -0.00 -0.03 -0.04 2.10 2.05 2dnmA20 ASP 76 H -0.02 0.36 0.10 -0.55 8.40 8.30 2dnmA20 ASP 76 HA -0.01 -0.22 0.47 -0.75 4.63 4.11 2dnmA20 ASP 76 HB2 -0.04 0.02 0.12 -0.04 2.71 2.77 2dnmA20 ASP 76 HB3 -0.05 0.29 0.12 -0.04 2.70 3.02 2dnmA20 GLY 77 H -0.01 -0.01 0.27 -0.55 8.43 8.13 2dnmA20 GLY 77 HA2 -0.01 -0.13 0.36 -0.51 4.01 3.72 2dnmA20 GLY 77 HA3 -0.01 0.16 0.87 -0.51 4.01 4.51 2dnmA20 ALA 78 H 0.00 -0.02 0.25 -0.55 8.40 8.09 2dnmA20 ALA 78 HA 0.01 0.19 0.97 -0.75 4.34 4.75 2dnmA20 ALA 78 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 2dnmA20 GLU 79 H 0.01 0.19 0.13 -0.55 8.60 8.38 2dnmA20 GLU 79 HA 0.00 0.21 0.91 -0.75 4.29 4.66 2dnmA20 GLU 79 HB2 0.00 0.04 -0.00 -0.04 2.09 2.08 2dnmA20 GLU 79 HB3 0.00 -0.00 0.20 -0.04 1.99 2.15 2dnmA20 GLU 79 HG2 -0.00 -0.06 -0.11 -0.04 2.34 2.13 2dnmA20 GLU 79 HG3 -0.00 0.01 -0.10 -0.04 2.34 2.20 2dnmA20 LEU 80 H -0.00 0.71 0.31 -0.55 8.37 8.84 2dnmA20 LEU 80 HA -0.01 0.09 0.77 -0.75 4.35 4.45 2dnmA20 LEU 80 HB2 -0.01 0.02 -0.04 -0.04 1.64 1.58 2dnmA20 LEU 80 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 2dnmA20 LEU 80 HG 0.00 0.11 -0.40 -0.04 1.64 1.31 2dnmA20 LEU 80 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.82 2dnmA20 LEU 80 HD23 -0.01 0.00 0.10 -0.04 0.89 0.95 2dnmA20 ASP 81 H -0.02 0.19 0.17 -0.55 8.40 8.19 2dnmA20 ASP 81 HA -0.03 0.03 0.34 -0.75 4.63 4.23 2dnmA20 ASP 81 HB2 -0.02 0.15 -0.34 -0.04 2.71 2.45 2dnmA20 ASP 81 HB3 -0.03 0.01 0.23 -0.04 2.70 2.88 2dnmA20 GLY 82 H -0.01 0.01 -0.42 -0.55 8.43 7.47 2dnmA20 GLY 82 HA2 -0.00 -0.00 0.21 -0.51 4.01 3.71 2dnmA20 GLY 82 HA3 -0.00 0.06 0.37 -0.51 4.01 3.92 2dnmA20 ARG 83 H -0.00 0.52 -0.37 -0.55 8.46 8.05 2dnmA20 ARG 83 HA 0.00 0.10 0.60 -0.75 4.34 4.29 2dnmA20 ARG 83 HB2 -0.00 0.08 -0.14 -0.04 1.90 1.80 2dnmA20 ARG 83 HB3 0.00 -0.08 -0.01 -0.04 1.80 1.68 2dnmA20 ARG 83 HG2 0.01 0.04 0.16 -0.04 1.67 1.83 2dnmA20 ARG 83 HG3 0.00 0.07 -0.23 -0.04 1.67 1.48 2dnmA20 ARG 83 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 2dnmA20 ARG 83 HD3 0.01 -0.04 0.02 -0.04 3.22 3.16 2dnmA20 GLU 84 H 0.00 0.13 0.10 -0.55 8.60 8.29 2dnmA20 GLU 84 HA -0.00 0.41 0.91 -0.75 4.29 4.86 2dnmA20 GLU 84 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.12 2dnmA20 GLU 84 HB3 -0.00 -0.05 0.20 -0.04 1.99 2.09 2dnmA20 GLU 84 HG2 -0.00 -0.03 -0.04 -0.04 2.34 2.22 2dnmA20 GLU 84 HG3 -0.00 0.11 0.01 -0.04 2.34 2.42 2dnmA20 LEU 85 H 0.00 0.28 0.13 -0.55 8.37 8.24 2dnmA20 LEU 85 HA 0.01 0.03 0.27 -0.75 4.35 3.91 2dnmA20 LEU 85 HB2 0.01 -0.02 0.10 -0.04 1.64 1.69 2dnmA20 LEU 85 HB3 0.02 0.04 -0.09 -0.04 1.64 1.57 2dnmA20 LEU 85 HG -0.00 0.03 0.03 -0.04 1.64 1.65 2dnmA20 LEU 85 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2dnmA20 LEU 85 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 2dnmA20 ARG 86 H 0.01 0.10 0.04 -0.55 8.46 8.06 2dnmA20 ARG 86 HA -0.01 0.11 0.52 -0.75 4.34 4.21 2dnmA20 ARG 86 HB2 0.00 0.06 0.14 -0.04 1.90 2.06 2dnmA20 ARG 86 HB3 0.00 -0.14 0.23 -0.04 1.80 1.85 2dnmA20 ARG 86 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.60 2dnmA20 ARG 86 HG3 -0.03 0.02 -0.09 -0.04 1.67 1.52 2dnmA20 ARG 86 HD2 -0.03 0.04 -0.02 -0.04 3.22 3.17 2dnmA20 ARG 86 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 2dnmA20 VAL 87 H 0.01 0.39 0.16 -0.55 8.24 8.24 2dnmA20 VAL 87 HA 0.04 0.25 1.00 -0.75 4.13 4.66 2dnmA20 VAL 87 HB 0.06 -0.02 0.22 -0.04 2.12 2.34 2dnmA20 VAL 87 HG13 0.29 0.01 -0.10 -0.04 0.97 1.13 2dnmA20 VAL 87 HG23 0.09 0.03 -0.23 -0.04 0.95 0.80 2dnmA20 GLN 88 H -0.04 0.55 0.20 -0.55 8.47 8.63 2dnmA20 GLN 88 HA -0.09 0.13 0.73 -0.75 4.36 4.37 2dnmA20 GLN 88 HB2 -0.09 -0.06 0.11 -0.04 2.15 2.06 2dnmA20 GLN 88 HB3 -0.07 0.02 -0.26 -0.04 2.02 1.67 2dnmA20 GLN 88 HG2 -0.05 -0.04 -0.13 -0.04 2.40 2.14 2dnmA20 GLN 88 HG3 -0.05 0.28 -0.24 -0.04 2.39 2.34 2dnmA20 GLN 88 HE21 -0.05 -0.01 -0.07 -0.04 6.97 6.80 2dnmA20 GLN 88 HE22 -0.09 -0.03 -0.04 -0.04 7.69 7.49 2dnmA20 VAL 89 H -0.07 0.13 0.14 -0.55 8.24 7.88 2dnmA20 VAL 89 HA -0.05 -0.00 0.54 -0.75 4.13 3.87 2dnmA20 VAL 89 HB 0.05 -0.01 -0.05 -0.04 2.12 2.06 2dnmA20 VAL 89 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.85 2dnmA20 VAL 89 HG23 -0.09 0.01 0.08 -0.04 0.95 0.90 2dnmA20 ALA 90 H 0.05 0.11 0.05 -0.55 8.40 8.07 2dnmA20 ALA 90 HA 0.09 0.17 0.57 -0.75 4.34 4.42 2dnmA20 ALA 90 HB3 0.21 0.01 0.03 -0.04 1.41 1.62 2dnmA20 ARG 91 H 0.04 0.05 0.02 -0.55 8.46 8.02 2dnmA20 ARG 91 HA -0.21 0.18 0.75 -0.75 4.34 4.30 2dnmA20 ARG 91 HB2 -0.03 -0.06 0.07 -0.04 1.90 1.84 2dnmA20 ARG 91 HB3 -0.03 0.01 0.16 -0.04 1.80 1.89 2dnmA20 ARG 91 HG2 -0.13 0.11 -0.11 -0.04 1.67 1.50 2dnmA20 ARG 91 HG3 -0.10 -0.01 -0.01 -0.04 1.67 1.51 2dnmA20 ARG 91 HD2 -0.04 -0.00 -0.04 -0.04 3.22 3.10 2dnmA20 ARG 91 HD3 -0.06 0.03 -0.05 -0.04 3.22 3.09 2dnmA20 TYR 92 H -0.73 0.29 0.08 -0.55 8.29 7.38 2dnmA20 TYR 92 HA -0.03 0.13 0.79 -0.75 4.56 4.69 2dnmA20 TYR 92 HB2 -0.03 -0.03 -0.02 -0.04 3.06 2.95 2dnmA20 TYR 92 HB3 -0.03 0.01 -0.09 -0.04 2.98 2.82 2dnmA20 TYR 92 HD2 -0.03 0.03 -0.22 -0.04 7.15 6.90 2dnmA20 TYR 92 HE2 -0.03 0.01 0.03 -0.04 6.85 6.83 2dnmA20 GLY 93 H 0.09 0.08 0.10 -0.55 8.43 8.15 2dnmA20 GLY 93 HA2 0.05 0.00 0.30 -0.51 4.01 3.85 2dnmA20 GLY 93 HA3 0.03 0.21 0.84 -0.51 4.01 4.58 2dnmA20 ARG 94 H 0.02 0.08 0.09 -0.55 8.46 8.09 2dnmA20 ARG 94 HA -0.01 0.17 0.82 -0.75 4.34 4.56 2dnmA20 ARG 94 HB2 0.00 -0.05 0.17 -0.04 1.90 1.97 2dnmA20 ARG 94 HB3 -0.00 0.10 0.01 -0.04 1.80 1.86 2dnmA20 ARG 94 HG2 -0.01 0.07 -0.10 -0.04 1.67 1.59 2dnmA20 ARG 94 HG3 0.00 -0.07 -0.04 -0.04 1.67 1.51 2dnmA20 ARG 94 HD2 -0.01 0.03 0.02 -0.04 3.22 3.23 2dnmA20 ARG 94 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 2dnmA20 ARG 95 H -0.01 0.20 0.09 -0.55 8.46 8.19 2dnmA20 ARG 95 HA -0.00 -0.02 0.32 -0.75 4.34 3.88 2dnmA20 ARG 95 HB2 -0.01 0.02 0.12 -0.04 1.90 1.99 2dnmA20 ARG 95 HB3 -0.01 -0.00 0.04 -0.04 1.80 1.80 2dnmA20 ARG 95 HG2 -0.00 0.03 -0.19 -0.04 1.67 1.47 2dnmA20 ARG 95 HG3 -0.00 -0.02 0.02 -0.04 1.67 1.63 2dnmA20 ARG 95 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 2dnmA20 ARG 95 HD3 -0.01 0.00 0.00 -0.04 3.22 3.18 2dnmA20 ASP 96 H -0.00 0.09 0.19 -0.55 8.40 8.13 2dnmA20 ASP 96 HA -0.00 0.15 0.82 -0.75 4.63 4.85 2dnmA20 ASP 96 HB2 -0.00 0.05 0.13 -0.04 2.71 2.84 2dnmA20 ASP 96 HB3 -0.00 -0.04 0.17 -0.04 2.70 2.79 2dnmA20 LEU 97 H -0.00 0.27 0.14 -0.55 8.37 8.23 2dnmA20 LEU 97 HA -0.00 0.15 0.90 -0.75 4.35 4.64 2dnmA20 LEU 97 HB2 -0.00 -0.00 -0.21 -0.04 1.64 1.38 2dnmA20 LEU 97 HB3 -0.00 0.00 0.07 -0.04 1.64 1.66 2dnmA20 LEU 97 HG -0.00 0.02 -0.22 -0.04 1.64 1.40 2dnmA20 LEU 97 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 2dnmA20 LEU 97 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.77 2dnmA20 SER 98 H -0.00 0.30 0.18 -0.55 8.46 8.39 2dnmA20 SER 98 HA -0.00 0.12 0.54 -0.75 4.49 4.40 2dnmA20 SER 98 HB2 -0.00 -0.03 0.11 -0.04 3.95 3.98 2dnmA20 SER 98 HB3 -0.00 0.08 -0.26 -0.04 3.93 3.71 2dnmA20 GLY 99 H -0.00 0.16 0.14 -0.55 8.43 8.18 2dnmA20 GLY 99 HA2 -0.00 0.00 0.34 -0.51 4.01 3.84 2dnmA20 GLY 99 HA3 -0.00 0.20 0.73 -0.51 4.01 4.42 2dnmA20 PRO 100 HA -0.00 0.08 0.51 -0.51 4.44 4.51 2dnmA20 PRO 100 HB2 -0.00 -0.00 -0.02 -0.04 2.28 2.22 2dnmA20 PRO 100 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 2dnmA20 PRO 100 HG2 -0.00 0.04 0.07 -0.04 2.03 2.09 2dnmA20 PRO 100 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 2dnmA20 PRO 100 HD2 -0.00 0.14 0.24 -0.04 3.68 4.01 2dnmA20 PRO 100 HD3 -0.00 0.10 0.19 -0.04 3.65 3.90 2dnmA20 SER 101 H -0.00 0.14 0.05 -0.55 8.46 8.10 2dnmA20 SER 101 HA -0.00 -0.01 0.51 -0.75 4.49 4.24 2dnmA20 SER 101 HB2 -0.00 0.14 -0.37 -0.04 3.95 3.67 2dnmA20 SER 101 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.93 2dnmA20 SER 102 H -0.00 0.09 0.09 -0.55 8.46 8.09 2dnmA20 SER 102 HA -0.00 0.05 0.40 -0.75 4.49 4.19 2dnmA20 SER 102 HB2 -0.00 0.04 0.04 -0.04 3.95 3.99 2dnmA20 SER 102 HB3 -0.00 -0.06 0.14 -0.04 3.93 3.96 2dnmA20 GLY 103 H -0.00 0.08 0.08 -0.55 8.43 8.04 2dnmA20 GLY 103 HA2 -0.00 0.05 0.15 -0.51 4.01 3.70 2dnmA20 GLY 103 HA3 -0.00 0.22 0.40 -0.51 4.01 4.13