============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 9 0.900 17.636 0.524 -3.068 -99.200 -91.000 PHE 34 1.000 -0.751 3.266 0.109 -99.200 -91.000 TYR 70 0.840 7.504 8.338 -4.923 -99.200 -91.000 TYR 74 0.840 -5.898 0.041 -0.497 -99.200 -91.000 TYR 82 0.840 -7.769 -6.611 1.512 -99.200 -91.000 TYR 88 0.840 12.302 4.473 -3.048 -99.200 -91.000 TYR 95 0.840 8.222 2.260 8.751 -99.200 -91.000 PHE 98 1.000 3.260 -0.251 6.360 -99.200 -91.000 HIS 101 0.900 -8.984 -7.175 10.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7mA3 GLY 1 HA2 -0.02 -0.09 0.17 -0.51 4.01 3.55 2d7mA3 GLY 1 HA3 -0.02 -0.04 0.12 -0.51 4.01 3.56 2d7mA3 SER 2 H -0.02 0.17 -0.00 -0.55 8.46 8.06 2d7mA3 SER 2 HA -0.01 -0.01 0.55 -0.75 4.49 4.26 2d7mA3 SER 2 HB2 -0.02 0.11 -0.31 -0.04 3.95 3.69 2d7mA3 SER 2 HB3 -0.02 0.00 0.02 -0.04 3.93 3.88 2d7mA3 SER 3 H -0.01 0.07 0.09 -0.55 8.46 8.07 2d7mA3 SER 3 HA -0.00 0.06 0.33 -0.75 4.49 4.12 2d7mA3 SER 3 HB2 0.00 -0.03 0.10 -0.04 3.95 3.99 2d7mA3 SER 3 HB3 -0.00 0.01 0.12 -0.04 3.93 4.02 2d7mA3 GLY 4 H 0.01 0.16 0.14 -0.55 8.43 8.19 2d7mA3 GLY 4 HA2 0.01 -0.04 0.41 -0.51 4.01 3.88 2d7mA3 GLY 4 HA3 0.01 0.18 0.34 -0.51 4.01 4.04 2d7mA3 SER 5 H 0.02 0.08 0.13 -0.55 8.46 8.13 2d7mA3 SER 5 HA 0.02 0.23 0.90 -0.75 4.49 4.88 2d7mA3 SER 5 HB2 0.01 -0.06 0.17 -0.04 3.95 4.03 2d7mA3 SER 5 HB3 0.01 0.03 0.01 -0.04 3.93 3.94 2d7mA3 SER 6 H 0.02 0.02 0.14 -0.55 8.46 8.10 2d7mA3 SER 6 HA 0.02 0.05 0.47 -0.75 4.49 4.27 2d7mA3 SER 6 HB2 0.03 0.03 0.19 -0.04 3.95 4.16 2d7mA3 SER 6 HB3 0.03 0.00 0.05 -0.04 3.93 3.97 2d7mA3 GLY 7 H 0.00 0.18 0.15 -0.55 8.43 8.23 2d7mA3 GLY 7 HA2 0.13 0.21 0.87 -0.51 4.01 4.71 2d7mA3 GLY 7 HA3 -0.02 0.11 0.37 -0.51 4.01 3.96 2d7mA3 ALA 8 H 0.04 0.19 -0.26 -0.55 8.40 7.83 2d7mA3 ALA 8 HA -0.08 0.25 0.75 -0.75 4.34 4.50 2d7mA3 ALA 8 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2d7mA3 HIS 9 H -0.40 0.24 -0.55 -0.55 8.41 7.15 2d7mA3 HIS 9 HA 0.08 0.06 0.79 -0.75 4.63 4.81 2d7mA3 HIS 9 HB2 0.30 0.23 -0.07 -0.04 3.26 3.69 2d7mA3 HIS 9 HB3 0.16 -0.20 -0.12 -0.04 3.20 2.99 2d7mA3 HIS 9 HD2 0.04 -0.09 -0.08 -0.04 6.97 6.80 2d7mA3 HIS 9 HE1 0.03 0.10 -0.25 -0.04 7.75 7.58 2d7mA3 ASP 10 H 0.05 0.34 -0.20 -0.55 8.40 8.05 2d7mA3 ASP 10 HA 0.01 0.16 0.94 -0.75 4.63 4.98 2d7mA3 ASP 10 HB2 -0.02 0.17 0.09 -0.04 2.71 2.90 2d7mA3 ASP 10 HB3 -0.04 -0.14 0.02 -0.04 2.70 2.50 2d7mA3 ALA 11 H 0.06 0.29 0.00 -0.55 8.40 8.20 2d7mA3 ALA 11 HA -0.13 0.07 0.36 -0.75 4.34 3.89 2d7mA3 ALA 11 HB3 0.01 0.03 -0.11 -0.04 1.41 1.30 2d7mA3 SER 12 H -0.07 0.09 -0.29 -0.55 8.46 7.65 2d7mA3 SER 12 HA -0.21 0.09 0.43 -0.75 4.49 4.05 2d7mA3 SER 12 HB2 -0.08 0.04 0.10 -0.04 3.95 3.96 2d7mA3 SER 12 HB3 -0.09 0.01 0.09 -0.04 3.93 3.90 2d7mA3 LYS 13 H -0.08 0.37 -0.75 -0.55 8.42 7.41 2d7mA3 LYS 13 HA -0.01 0.14 0.58 -0.75 4.32 4.27 2d7mA3 LYS 13 HB2 -0.08 0.24 -0.15 -0.04 1.87 1.83 2d7mA3 LYS 13 HB3 -0.03 -0.20 0.04 -0.04 1.79 1.56 2d7mA3 LYS 13 HG2 -0.03 -0.12 -0.16 -0.04 1.46 1.11 2d7mA3 LYS 13 HG3 -0.03 0.11 -0.01 -0.04 1.46 1.49 2d7mA3 LYS 13 HD2 -0.01 -0.07 0.01 -0.04 1.69 1.58 2d7mA3 LYS 13 HD3 -0.00 0.05 -0.05 -0.04 1.68 1.63 2d7mA3 LYS 13 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2d7mA3 LYS 13 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2d7mA3 VAL 14 H -0.05 0.40 -0.52 -0.55 8.24 7.52 2d7mA3 VAL 14 HA 0.00 0.05 0.75 -0.75 4.13 4.18 2d7mA3 VAL 14 HB 0.01 0.10 0.10 -0.04 2.12 2.29 2d7mA3 VAL 14 HG13 0.10 -0.02 -0.25 -0.04 0.97 0.75 2d7mA3 VAL 14 HG23 -0.24 -0.03 -0.06 -0.04 0.95 0.58 2d7mA3 ARG 15 H 0.10 0.36 0.02 -0.55 8.46 8.39 2d7mA3 ARG 15 HA 0.19 0.16 0.88 -0.75 4.34 4.81 2d7mA3 ARG 15 HB2 0.08 0.32 0.27 -0.04 1.90 2.54 2d7mA3 ARG 15 HB3 0.06 -0.06 -0.01 -0.04 1.80 1.76 2d7mA3 ARG 15 HG2 0.11 0.04 -0.18 -0.04 1.67 1.60 2d7mA3 ARG 15 HG3 0.06 -0.02 0.00 -0.04 1.67 1.68 2d7mA3 ARG 15 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 2d7mA3 ARG 15 HD3 0.05 0.00 -0.01 -0.04 3.22 3.22 2d7mA3 ALA 16 H 0.10 0.24 0.13 -0.55 8.40 8.32 2d7mA3 ALA 16 HA 0.10 0.15 0.95 -0.75 4.34 4.78 2d7mA3 ALA 16 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.36 2d7mA3 SER 17 H 0.06 0.48 0.29 -0.55 8.46 8.74 2d7mA3 SER 17 HA -0.06 0.17 0.71 -0.75 4.49 4.56 2d7mA3 SER 17 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.98 2d7mA3 SER 17 HB3 -0.00 0.03 -0.26 -0.04 3.93 3.65 2d7mA3 GLY 18 H -0.02 0.24 0.15 -0.55 8.43 8.26 2d7mA3 GLY 18 HA2 0.03 0.10 0.35 -0.51 4.01 3.97 2d7mA3 GLY 18 HA3 0.09 0.09 0.95 -0.51 4.01 4.63 2d7mA3 PRO 19 HA 0.00 0.12 0.44 -0.51 4.44 4.49 2d7mA3 PRO 19 HB2 -0.01 0.08 0.01 -0.04 2.28 2.32 2d7mA3 PRO 19 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 2d7mA3 PRO 19 HG2 0.02 0.03 0.20 -0.04 2.03 2.24 2d7mA3 PRO 19 HG3 0.00 0.08 0.17 -0.04 2.03 2.24 2d7mA3 PRO 19 HD2 0.06 0.21 0.39 -0.04 3.68 4.30 2d7mA3 PRO 19 HD3 0.02 0.13 0.23 -0.04 3.65 3.99 2d7mA3 GLY 20 H 0.13 0.24 -0.29 -0.55 8.43 7.96 2d7mA3 GLY 20 HA2 0.15 0.14 0.22 -0.51 4.01 4.01 2d7mA3 GLY 20 HA3 0.50 -0.01 -0.01 -0.51 4.01 3.98 2d7mA3 LEU 21 H 0.01 0.02 -0.80 -0.55 8.37 7.06 2d7mA3 LEU 21 HA -0.28 0.22 0.57 -0.75 4.35 4.10 2d7mA3 LEU 21 HB2 -0.26 -0.04 -0.22 -0.04 1.64 1.09 2d7mA3 LEU 21 HB3 -0.60 0.05 -0.01 -0.04 1.64 1.04 2d7mA3 LEU 21 HG -0.90 -0.12 -0.33 -0.04 1.64 0.25 2d7mA3 LEU 21 HD13 -0.42 -0.01 -0.22 -0.04 0.93 0.24 2d7mA3 LEU 21 HD23 -0.96 0.04 -0.20 -0.04 0.89 -0.27 2d7mA3 ASN 22 H -0.02 0.39 -0.67 -0.55 8.53 7.68 2d7mA3 ASN 22 HA -0.04 -0.01 0.51 -0.75 4.76 4.46 2d7mA3 ASN 22 HB2 -0.01 0.19 0.16 -0.04 2.88 3.18 2d7mA3 ASN 22 HB3 0.00 -0.02 -0.14 -0.04 2.79 2.59 2d7mA3 ASN 22 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 2d7mA3 ASN 22 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 2d7mA3 ALA 23 H -0.03 0.15 0.24 -0.55 8.40 8.21 2d7mA3 ALA 23 HA 0.02 0.21 0.57 -0.75 4.34 4.38 2d7mA3 ALA 23 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2d7mA3 SER 24 H -0.00 0.02 0.00 -0.55 8.46 7.93 2d7mA3 SER 24 HA 0.00 0.08 0.42 -0.75 4.49 4.24 2d7mA3 SER 24 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 2d7mA3 SER 24 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 2d7mA3 GLY 25 H 0.02 -0.04 -0.80 -0.55 8.43 7.06 2d7mA3 GLY 25 HA2 0.08 0.21 0.41 -0.51 4.01 4.19 2d7mA3 GLY 25 HA3 0.02 0.13 0.82 -0.51 4.01 4.48 2d7mA3 ILE 26 H 0.07 0.64 0.32 -0.55 8.25 8.73 2d7mA3 ILE 26 HA 0.01 0.17 0.90 -0.75 4.18 4.51 2d7mA3 ILE 26 HB 0.00 0.05 0.01 -0.04 1.89 1.90 2d7mA3 ILE 26 HG12 0.06 0.01 -0.18 -0.04 1.49 1.34 2d7mA3 ILE 26 HG13 0.04 -0.12 -0.10 -0.04 1.21 0.98 2d7mA3 ILE 26 HG23 0.04 0.09 -0.02 -0.04 0.93 1.00 2d7mA3 ILE 26 HD13 0.03 0.01 -0.10 -0.04 0.88 0.78 2d7mA3 PRO 27 HA 0.01 0.08 0.52 -0.51 4.44 4.54 2d7mA3 PRO 27 HB2 -0.02 0.14 -0.03 -0.04 2.28 2.33 2d7mA3 PRO 27 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.98 2d7mA3 PRO 27 HG2 -0.04 0.04 0.08 -0.04 2.03 2.06 2d7mA3 PRO 27 HG3 -0.02 -0.01 0.06 -0.04 2.03 2.01 2d7mA3 PRO 27 HD2 -0.02 0.06 0.19 -0.04 3.68 3.87 2d7mA3 PRO 27 HD3 -0.01 0.15 0.20 -0.04 3.65 3.96 2d7mA3 ALA 28 H 0.03 0.64 0.39 -0.55 8.40 8.92 2d7mA3 ALA 28 HA -0.00 0.07 0.48 -0.75 4.34 4.13 2d7mA3 ALA 28 HB3 0.06 0.04 -0.17 -0.04 1.41 1.30 2d7mA3 SER 29 H 0.01 0.49 0.13 -0.55 8.46 8.54 2d7mA3 SER 29 HA 0.01 -0.07 0.24 -0.75 4.49 3.91 2d7mA3 SER 29 HB2 0.01 0.32 -0.17 -0.04 3.95 4.07 2d7mA3 SER 29 HB3 0.00 -0.13 0.19 -0.04 3.93 3.95 2d7mA3 LEU 30 H -0.05 0.14 -0.17 -0.55 8.37 7.75 2d7mA3 LEU 30 HA -0.04 0.16 0.62 -0.75 4.35 4.34 2d7mA3 LEU 30 HB2 -0.03 0.12 -0.32 -0.04 1.64 1.37 2d7mA3 LEU 30 HB3 -0.06 0.15 -0.14 -0.04 1.64 1.55 2d7mA3 LEU 30 HG -0.06 0.07 -0.16 -0.04 1.64 1.45 2d7mA3 LEU 30 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.90 2d7mA3 LEU 30 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 2d7mA3 PRO 31 HA -0.15 0.11 0.51 -0.51 4.44 4.40 2d7mA3 PRO 31 HB2 -0.07 -0.02 0.03 -0.04 2.28 2.17 2d7mA3 PRO 31 HB3 -0.06 -0.01 0.04 -0.04 2.02 1.94 2d7mA3 PRO 31 HG2 -0.05 -0.01 0.17 -0.04 2.03 2.10 2d7mA3 PRO 31 HG3 -0.04 0.04 0.08 -0.04 2.03 2.07 2d7mA3 PRO 31 HD2 -0.05 0.12 0.24 -0.04 3.68 3.95 2d7mA3 PRO 31 HD3 -0.04 0.19 0.22 -0.04 3.65 3.97 2d7mA3 VAL 32 H -0.42 0.60 0.55 -0.55 8.24 8.42 2d7mA3 VAL 32 HA -0.15 0.14 0.97 -0.75 4.13 4.33 2d7mA3 VAL 32 HB -0.23 0.16 -0.03 -0.04 2.12 1.97 2d7mA3 VAL 32 HG13 -0.84 0.01 0.00 -0.04 0.97 0.10 2d7mA3 VAL 32 HG23 -0.05 -0.01 -0.20 -0.04 0.95 0.64 2d7mA3 GLU 33 H -0.06 0.22 0.24 -0.55 8.60 8.45 2d7mA3 GLU 33 HA 0.00 0.22 1.13 -0.75 4.29 4.89 2d7mA3 GLU 33 HB2 -0.12 0.09 -0.15 -0.04 2.09 1.87 2d7mA3 GLU 33 HB3 -0.08 -0.09 -0.09 -0.04 1.99 1.68 2d7mA3 GLU 33 HG2 -0.06 0.01 -0.08 -0.04 2.34 2.17 2d7mA3 GLU 33 HG3 -0.05 -0.04 0.12 -0.04 2.34 2.32 2d7mA3 PHE 34 H -0.39 0.47 0.30 -0.55 8.34 8.17 2d7mA3 PHE 34 HA 0.01 0.12 0.96 -0.75 4.62 4.95 2d7mA3 PHE 34 HB2 -0.01 0.09 -0.00 -0.04 3.15 3.19 2d7mA3 PHE 34 HB3 0.02 -0.23 -0.16 -0.04 3.06 2.65 2d7mA3 PHE 34 HD2 0.14 -0.04 -0.22 -0.04 7.28 7.11 2d7mA3 PHE 34 HE2 0.07 0.01 -0.22 -0.04 7.38 7.20 2d7mA3 PHE 34 HZ 0.01 -0.01 -0.20 -0.04 7.32 7.08 2d7mA3 THR 35 H 0.22 0.60 0.35 -0.55 8.28 8.90 2d7mA3 THR 35 HA 0.04 0.21 1.15 -0.75 4.39 5.03 2d7mA3 THR 35 HB 0.06 0.03 0.19 -0.04 4.32 4.56 2d7mA3 THR 35 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.08 2d7mA3 ILE 36 H 0.15 0.53 0.16 -0.55 8.25 8.54 2d7mA3 ILE 36 HA 0.19 0.34 0.93 -0.75 4.18 4.89 2d7mA3 ILE 36 HB 0.24 -0.09 0.13 -0.04 1.89 2.14 2d7mA3 ILE 36 HG12 0.32 -0.06 -0.22 -0.04 1.49 1.49 2d7mA3 ILE 36 HG13 0.27 -0.00 -0.16 -0.04 1.21 1.27 2d7mA3 ILE 36 HG23 0.16 0.03 -0.18 -0.04 0.93 0.89 2d7mA3 ILE 36 HD13 0.32 0.02 -0.19 -0.04 0.88 0.99 2d7mA3 ASP 37 H 0.12 0.47 0.20 -0.55 8.40 8.65 2d7mA3 ASP 37 HA 0.11 0.01 0.71 -0.75 4.63 4.71 2d7mA3 ASP 37 HB2 0.07 -0.02 0.26 -0.04 2.71 2.98 2d7mA3 ASP 37 HB3 0.05 0.04 0.08 -0.04 2.70 2.83 2d7mA3 ALA 38 H 0.20 0.29 0.36 -0.55 8.40 8.71 2d7mA3 ALA 38 HA 0.05 0.21 1.06 -0.75 4.34 4.91 2d7mA3 ALA 38 HB3 0.03 -0.01 -0.08 -0.04 1.41 1.32 2d7mA3 ARG 39 H 0.03 0.19 0.18 -0.55 8.46 8.31 2d7mA3 ARG 39 HA 0.06 0.18 0.89 -0.75 4.34 4.71 2d7mA3 ARG 39 HB2 0.02 -0.07 0.19 -0.04 1.90 2.01 2d7mA3 ARG 39 HB3 0.03 0.01 0.06 -0.04 1.80 1.86 2d7mA3 ARG 39 HG2 0.02 -0.00 0.03 -0.04 1.67 1.68 2d7mA3 ARG 39 HG3 0.03 0.15 -0.03 -0.04 1.67 1.78 2d7mA3 ARG 39 HD2 0.03 0.03 -0.04 -0.04 3.22 3.20 2d7mA3 ARG 39 HD3 0.03 -0.03 0.06 -0.04 3.22 3.24 2d7mA3 ASP 40 H 0.01 0.16 0.12 -0.55 8.40 8.14 2d7mA3 ASP 40 HA 0.03 0.21 0.79 -0.75 4.63 4.90 2d7mA3 ASP 40 HB2 -0.00 0.02 0.15 -0.04 2.71 2.83 2d7mA3 ASP 40 HB3 0.00 0.02 0.21 -0.04 2.70 2.89 2d7mA3 ALA 41 H -0.05 0.21 -0.76 -0.55 8.40 7.25 2d7mA3 ALA 41 HA -0.33 0.25 0.25 -0.75 4.34 3.75 2d7mA3 ALA 41 HB3 -1.13 0.01 -0.17 -0.04 1.41 0.07 2d7mA3 GLY 42 H 0.09 0.13 -0.42 -0.55 8.43 7.69 2d7mA3 GLY 42 HA2 0.17 0.20 0.20 -0.51 4.01 4.07 2d7mA3 GLY 42 HA3 0.41 0.11 0.75 -0.51 4.01 4.77 2d7mA3 GLU 43 H 0.19 0.16 -0.13 -0.55 8.60 8.27 2d7mA3 GLU 43 HA 0.12 0.21 0.72 -0.75 4.29 4.59 2d7mA3 GLU 43 HB2 0.08 -0.03 0.05 -0.04 2.09 2.15 2d7mA3 GLU 43 HB3 0.07 0.01 0.18 -0.04 1.99 2.22 2d7mA3 GLU 43 HG2 0.04 0.03 0.08 -0.04 2.34 2.45 2d7mA3 GLU 43 HG3 0.06 0.03 0.04 -0.04 2.34 2.44 2d7mA3 GLY 44 H 0.03 0.25 -0.63 -0.55 8.43 7.53 2d7mA3 GLY 44 HA2 -0.09 0.27 0.80 -0.51 4.01 4.48 2d7mA3 GLY 44 HA3 -0.24 -0.04 0.21 -0.51 4.01 3.42 2d7mA3 LEU 45 H -0.31 0.15 0.12 -0.55 8.37 7.79 2d7mA3 LEU 45 HA -0.22 0.18 0.94 -0.75 4.35 4.50 2d7mA3 LEU 45 HB2 -0.09 0.06 0.02 -0.04 1.64 1.59 2d7mA3 LEU 45 HB3 -0.10 0.02 -0.09 -0.04 1.64 1.42 2d7mA3 LEU 45 HG -0.16 -0.14 0.10 -0.04 1.64 1.39 2d7mA3 LEU 45 HD13 -0.10 0.04 -0.37 -0.04 0.93 0.46 2d7mA3 LEU 45 HD23 -0.07 0.03 -0.06 -0.04 0.89 0.75 2d7mA3 LEU 46 H -0.35 0.16 0.09 -0.55 8.37 7.72 2d7mA3 LEU 46 HA -0.30 0.04 0.54 -0.75 4.35 3.88 2d7mA3 LEU 46 HB2 -0.39 0.00 -0.00 -0.04 1.64 1.20 2d7mA3 LEU 46 HB3 -0.46 -0.00 0.07 -0.04 1.64 1.20 2d7mA3 LEU 46 HG -0.06 0.06 -0.47 -0.04 1.64 1.13 2d7mA3 LEU 46 HD13 0.07 -0.00 -0.16 -0.04 0.93 0.80 2d7mA3 LEU 46 HD23 -0.14 -0.01 -0.15 -0.04 0.89 0.55 2d7mA3 THR 47 H -0.06 0.42 0.30 -0.55 8.28 8.39 2d7mA3 THR 47 HA -0.03 0.17 0.91 -0.75 4.39 4.69 2d7mA3 THR 47 HB -0.02 0.03 -0.01 -0.04 4.32 4.28 2d7mA3 THR 47 HG23 -0.08 0.02 -0.24 -0.04 1.22 0.88 2d7mA3 VAL 48 H 0.02 0.25 0.11 -0.55 8.24 8.07 2d7mA3 VAL 48 HA 0.07 0.23 0.95 -0.75 4.13 4.63 2d7mA3 VAL 48 HB 0.10 0.01 -0.07 -0.04 2.12 2.11 2d7mA3 VAL 48 HG13 0.21 0.01 -0.30 -0.04 0.97 0.84 2d7mA3 VAL 48 HG23 0.19 0.01 -0.31 -0.04 0.95 0.80 2d7mA3 GLN 49 H 0.04 0.50 0.17 -0.55 8.47 8.64 2d7mA3 GLN 49 HA 0.02 0.15 0.88 -0.75 4.36 4.66 2d7mA3 GLN 49 HB2 0.01 0.04 -0.12 -0.04 2.15 2.04 2d7mA3 GLN 49 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 2d7mA3 GLN 49 HG2 0.01 0.00 -0.31 -0.04 2.40 2.07 2d7mA3 GLN 49 HG3 0.01 0.03 0.04 -0.04 2.39 2.44 2d7mA3 GLN 49 HE21 0.00 -0.03 -0.13 -0.04 6.97 6.78 2d7mA3 GLN 49 HE22 -0.00 0.01 -0.08 -0.04 7.69 7.57 2d7mA3 ILE 50 H 0.02 0.21 0.11 -0.55 8.25 8.04 2d7mA3 ILE 50 HA 0.01 0.36 0.97 -0.75 4.18 4.77 2d7mA3 ILE 50 HB 0.02 -0.07 -0.06 -0.04 1.89 1.74 2d7mA3 ILE 50 HG12 -0.20 0.07 -0.30 -0.04 1.49 1.02 2d7mA3 ILE 50 HG13 -0.04 -0.12 -0.49 -0.04 1.21 0.52 2d7mA3 ILE 50 HG23 0.04 -0.00 -0.26 -0.04 0.93 0.67 2d7mA3 ILE 50 HD13 -0.42 0.01 -0.21 -0.04 0.88 0.22 2d7mA3 LEU 51 H 0.05 0.44 0.17 -0.55 8.37 8.48 2d7mA3 LEU 51 HA 0.02 0.28 1.10 -0.75 4.35 5.00 2d7mA3 LEU 51 HB2 -0.01 -0.01 0.20 -0.04 1.64 1.77 2d7mA3 LEU 51 HB3 -0.03 0.00 -0.03 -0.04 1.64 1.55 2d7mA3 LEU 51 HG 0.00 0.01 -0.19 -0.04 1.64 1.42 2d7mA3 LEU 51 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.76 2d7mA3 LEU 51 HD23 0.01 0.03 -0.30 -0.04 0.89 0.59 2d7mA3 ASP 52 H 0.01 0.39 0.17 -0.55 8.40 8.42 2d7mA3 ASP 52 HA -0.52 0.08 0.26 -0.75 4.63 3.69 2d7mA3 ASP 52 HB2 -0.13 -0.05 0.05 -0.04 2.71 2.54 2d7mA3 ASP 52 HB3 0.01 0.03 0.10 -0.04 2.70 2.80 2d7mA3 PRO 53 HA -0.27 0.34 0.37 -0.51 4.44 4.37 2d7mA3 PRO 53 HB2 -0.17 0.05 0.08 -0.04 2.28 2.20 2d7mA3 PRO 53 HB3 -0.33 -0.07 -0.18 -0.04 2.02 1.40 2d7mA3 PRO 53 HG2 -0.17 0.02 -0.11 -0.04 2.03 1.73 2d7mA3 PRO 53 HG3 -0.24 0.07 -0.47 -0.04 2.03 1.35 2d7mA3 PRO 53 HD2 -0.37 0.01 0.08 -0.04 3.68 3.37 2d7mA3 PRO 53 HD3 -1.81 0.15 -0.10 -0.04 3.65 1.84 2d7mA3 GLU 54 H -0.15 -0.15 -0.97 -0.55 8.60 6.77 2d7mA3 GLU 54 HA -0.07 0.23 0.83 -0.75 4.29 4.53 2d7mA3 GLU 54 HB2 -0.05 -0.09 -0.04 -0.04 2.09 1.86 2d7mA3 GLU 54 HB3 -0.04 0.04 -0.05 -0.04 1.99 1.91 2d7mA3 GLU 54 HG2 -0.06 -0.07 -0.14 -0.04 2.34 2.03 2d7mA3 GLU 54 HG3 -0.03 0.01 -0.05 -0.04 2.34 2.23 2d7mA3 GLY 55 H -0.08 -0.02 -0.08 -0.55 8.43 7.70 2d7mA3 GLY 55 HA2 -0.05 0.07 0.21 -0.51 4.01 3.73 2d7mA3 GLY 55 HA3 -0.04 0.22 0.91 -0.51 4.01 4.60 2d7mA3 LYS 56 H -0.04 -0.03 0.13 -0.55 8.42 7.93 2d7mA3 LYS 56 HA -0.01 0.27 0.91 -0.75 4.32 4.73 2d7mA3 LYS 56 HB2 -0.00 -0.09 -0.01 -0.04 1.87 1.73 2d7mA3 LYS 56 HB3 0.00 0.10 0.09 -0.04 1.79 1.94 2d7mA3 LYS 56 HG2 -0.02 -0.17 -0.58 -0.04 1.46 0.65 2d7mA3 LYS 56 HG3 -0.01 -0.01 -0.12 -0.04 1.46 1.28 2d7mA3 LYS 56 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 2d7mA3 LYS 56 HD3 -0.01 0.15 -0.00 -0.04 1.68 1.78 2d7mA3 LYS 56 HE2 -0.01 -0.06 -0.17 -0.04 2.99 2.71 2d7mA3 LYS 56 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2d7mA3 PRO 57 HA 0.02 0.07 0.57 -0.51 4.44 4.58 2d7mA3 PRO 57 HB2 0.02 0.11 0.05 -0.04 2.28 2.41 2d7mA3 PRO 57 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 2d7mA3 PRO 57 HG2 0.01 0.03 0.14 -0.04 2.03 2.17 2d7mA3 PRO 57 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 2d7mA3 PRO 57 HD2 0.00 0.08 0.26 -0.04 3.68 3.98 2d7mA3 PRO 57 HD3 -0.00 0.17 0.20 -0.04 3.65 3.98 2d7mA3 LYS 58 H 0.04 0.42 0.42 -0.55 8.42 8.74 2d7mA3 LYS 58 HA 0.06 0.18 0.91 -0.75 4.32 4.72 2d7mA3 LYS 58 HB2 0.08 0.09 0.06 -0.04 1.87 2.06 2d7mA3 LYS 58 HB3 0.10 -0.09 0.14 -0.04 1.79 1.90 2d7mA3 LYS 58 HG2 0.09 -0.06 -0.08 -0.04 1.46 1.37 2d7mA3 LYS 58 HG3 0.24 -0.05 -0.16 -0.04 1.46 1.46 2d7mA3 LYS 58 HD2 0.08 0.15 0.01 -0.04 1.69 1.89 2d7mA3 LYS 58 HD3 0.12 -0.09 -0.01 -0.04 1.68 1.66 2d7mA3 LYS 58 HE2 0.22 -0.03 0.03 -0.04 2.99 3.17 2d7mA3 LYS 58 HE3 0.11 0.01 0.12 -0.04 2.99 3.19 2d7mA3 LYS 59 H 0.07 0.14 0.18 -0.55 8.42 8.26 2d7mA3 LYS 59 HA 0.04 0.20 1.03 -0.75 4.32 4.83 2d7mA3 LYS 59 HB2 0.04 -0.00 0.04 -0.04 1.87 1.91 2d7mA3 LYS 59 HB3 0.05 -0.02 0.14 -0.04 1.79 1.92 2d7mA3 LYS 59 HG2 0.03 0.06 -0.07 -0.04 1.46 1.44 2d7mA3 LYS 59 HG3 0.03 0.03 0.06 -0.04 1.46 1.53 2d7mA3 LYS 59 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.64 2d7mA3 LYS 59 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 2d7mA3 LYS 59 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2d7mA3 LYS 59 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 2d7mA3 ALA 60 H 0.04 0.25 0.22 -0.55 8.40 8.36 2d7mA3 ALA 60 HA 0.10 0.23 1.02 -0.75 4.34 4.94 2d7mA3 ALA 60 HB3 0.07 0.02 -0.09 -0.04 1.41 1.36 2d7mA3 ASN 61 H 0.05 0.50 0.33 -0.55 8.53 8.87 2d7mA3 ASN 61 HA 0.02 0.20 1.02 -0.75 4.76 5.25 2d7mA3 ASN 61 HB2 -0.00 -0.09 0.06 -0.04 2.88 2.81 2d7mA3 ASN 61 HB3 0.00 0.02 0.08 -0.04 2.79 2.86 2d7mA3 ASN 61 HD21 0.04 0.40 0.12 -0.04 7.03 7.55 2d7mA3 ASN 61 HD22 0.03 -0.01 -0.12 -0.04 7.74 7.60 2d7mA3 ILE 62 H 0.01 0.23 0.22 -0.55 8.25 8.16 2d7mA3 ILE 62 HA -0.02 0.25 1.09 -0.75 4.18 4.74 2d7mA3 ILE 62 HB 0.02 0.01 0.08 -0.04 1.89 1.95 2d7mA3 ILE 62 HG12 0.02 -0.02 -0.16 -0.04 1.49 1.28 2d7mA3 ILE 62 HG13 0.01 -0.11 -0.71 -0.04 1.21 0.36 2d7mA3 ILE 62 HG23 0.05 0.01 -0.07 -0.04 0.93 0.88 2d7mA3 ILE 62 HD13 0.01 0.04 -0.02 -0.04 0.88 0.87 2d7mA3 ARG 63 H 0.02 0.64 0.40 -0.55 8.46 8.96 2d7mA3 ARG 63 HA 0.02 0.20 1.01 -0.75 4.34 4.81 2d7mA3 ARG 63 HB2 -0.01 0.03 -0.06 -0.04 1.90 1.82 2d7mA3 ARG 63 HB3 -0.01 -0.02 0.09 -0.04 1.80 1.82 2d7mA3 ARG 63 HG2 -0.02 -0.03 -0.35 -0.04 1.67 1.23 2d7mA3 ARG 63 HG3 -0.01 -0.02 0.08 -0.04 1.67 1.69 2d7mA3 ARG 63 HD2 -0.02 0.00 -0.05 -0.04 3.22 3.11 2d7mA3 ARG 63 HD3 -0.02 -0.04 -0.10 -0.04 3.22 3.02 2d7mA3 ASP 64 H 0.01 0.21 0.18 -0.55 8.40 8.25 2d7mA3 ASP 64 HA -0.03 0.12 0.98 -0.75 4.63 4.95 2d7mA3 ASP 64 HB2 -0.02 0.00 0.09 -0.04 2.71 2.74 2d7mA3 ASP 64 HB3 0.04 0.03 0.08 -0.04 2.70 2.82 2d7mA3 ASN 65 H -0.30 0.33 0.29 -0.55 8.53 8.30 2d7mA3 ASN 65 HA -0.08 0.20 0.65 -0.75 4.76 4.78 2d7mA3 ASN 65 HB2 -0.21 0.23 -0.14 -0.04 2.88 2.72 2d7mA3 ASN 65 HB3 -0.10 -0.10 -0.08 -0.04 2.79 2.46 2d7mA3 ASN 65 HD21 -0.03 0.03 -0.11 -0.04 7.03 6.87 2d7mA3 ASN 65 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.64 2d7mA3 GLY 66 H -0.28 0.17 0.15 -0.55 8.43 7.93 2d7mA3 GLY 66 HA2 -0.10 0.06 0.41 -0.51 4.01 3.87 2d7mA3 GLY 66 HA3 -0.07 0.24 0.60 -0.51 4.01 4.27 2d7mA3 ASP 67 H -0.09 0.11 -0.78 -0.55 8.40 7.09 2d7mA3 ASP 67 HA -0.03 0.19 0.56 -0.75 4.63 4.59 2d7mA3 ASP 67 HB2 -0.03 0.06 0.02 -0.04 2.71 2.72 2d7mA3 ASP 67 HB3 -0.04 -0.05 -0.01 -0.04 2.70 2.56 2d7mA3 GLY 68 H -0.09 0.11 -0.88 -0.55 8.43 7.03 2d7mA3 GLY 68 HA2 0.01 0.11 0.36 -0.51 4.01 3.97 2d7mA3 GLY 68 HA3 0.01 0.07 0.51 -0.51 4.01 4.09 2d7mA3 THR 69 H -0.22 -0.08 -0.07 -0.55 8.28 7.36 2d7mA3 THR 69 HA 0.14 0.10 0.90 -0.75 4.39 4.77 2d7mA3 THR 69 HB 0.05 -0.02 -0.02 -0.04 4.32 4.29 2d7mA3 THR 69 HG23 0.02 0.10 -0.27 -0.04 1.22 1.03 2d7mA3 TYR 70 H 0.19 0.36 0.18 -0.55 8.29 8.47 2d7mA3 TYR 70 HA 0.01 0.05 0.81 -0.75 4.56 4.68 2d7mA3 TYR 70 HB2 0.07 -0.04 0.04 -0.04 3.06 3.10 2d7mA3 TYR 70 HB3 0.02 0.10 0.18 -0.04 2.98 3.24 2d7mA3 TYR 70 HD2 0.06 0.13 -0.06 -0.04 7.15 7.24 2d7mA3 TYR 70 HE2 0.09 0.08 -0.03 -0.04 6.85 6.95 2d7mA3 THR 71 H 0.08 0.48 0.29 -0.55 8.28 8.59 2d7mA3 THR 71 HA -0.08 0.25 1.09 -0.75 4.39 4.90 2d7mA3 THR 71 HB -0.03 -0.06 0.03 -0.04 4.32 4.22 2d7mA3 THR 71 HG23 -0.08 0.02 -0.12 -0.04 1.22 1.00 2d7mA3 VAL 72 H -0.46 0.56 0.23 -0.55 8.24 8.02 2d7mA3 VAL 72 HA -0.18 0.32 1.08 -0.75 4.13 4.59 2d7mA3 VAL 72 HB -1.87 -0.12 0.02 -0.04 2.12 0.11 2d7mA3 VAL 72 HG13 0.02 0.04 -0.13 -0.04 0.97 0.86 2d7mA3 VAL 72 HG23 -0.08 -0.04 -0.29 -0.04 0.95 0.50 2d7mA3 SER 73 H -0.07 0.34 0.24 -0.55 8.46 8.42 2d7mA3 SER 73 HA -0.04 0.21 1.15 -0.75 4.49 5.07 2d7mA3 SER 73 HB2 -0.05 0.07 -0.08 -0.04 3.95 3.84 2d7mA3 SER 73 HB3 -0.06 -0.03 -0.14 -0.04 3.93 3.66 2d7mA3 TYR 74 H -0.15 0.86 0.39 -0.55 8.29 8.85 2d7mA3 TYR 74 HA 0.00 0.11 0.65 -0.75 4.56 4.57 2d7mA3 TYR 74 HB2 0.02 -0.01 0.06 -0.04 3.06 3.09 2d7mA3 TYR 74 HB3 0.06 -0.00 -0.22 -0.04 2.98 2.78 2d7mA3 TYR 74 HD2 0.06 -0.08 -0.27 -0.04 7.15 6.82 2d7mA3 TYR 74 HE2 0.03 -0.08 -0.13 -0.04 6.85 6.64 2d7mA3 LEU 75 H 0.12 0.22 0.11 -0.55 8.37 8.27 2d7mA3 LEU 75 HA -0.14 0.33 0.92 -0.75 4.35 4.70 2d7mA3 LEU 75 HB2 -0.03 0.02 -0.14 -0.04 1.64 1.44 2d7mA3 LEU 75 HB3 0.02 -0.02 0.12 -0.04 1.64 1.71 2d7mA3 LEU 75 HG -0.01 -0.03 -0.44 -0.04 1.64 1.12 2d7mA3 LEU 75 HD13 -0.04 0.03 -0.42 -0.04 0.93 0.46 2d7mA3 LEU 75 HD23 0.01 0.00 -0.33 -0.04 0.89 0.53 2d7mA3 PRO 76 HA -0.04 -0.02 0.40 -0.51 4.44 4.27 2d7mA3 PRO 76 HB2 -0.25 0.16 0.15 -0.04 2.28 2.31 2d7mA3 PRO 76 HB3 -0.52 -0.02 0.03 -0.04 2.02 1.47 2d7mA3 PRO 76 HG2 -0.09 -0.01 0.15 -0.04 2.03 2.04 2d7mA3 PRO 76 HG3 -0.09 0.06 0.01 -0.04 2.03 1.97 2d7mA3 PRO 76 HD2 -0.19 0.43 0.26 -0.04 3.68 4.13 2d7mA3 PRO 76 HD3 -0.35 0.09 -0.07 -0.04 3.65 3.28 2d7mA3 ASP 77 H 0.09 0.36 0.35 -0.55 8.40 8.66 2d7mA3 ASP 77 HA 0.05 0.00 0.36 -0.75 4.63 4.28 2d7mA3 ASP 77 HB2 0.05 -0.02 0.10 -0.04 2.71 2.80 2d7mA3 ASP 77 HB3 0.07 0.07 0.21 -0.04 2.70 3.01 2d7mA3 MET 78 H 0.22 -0.04 -0.09 -0.55 8.47 8.01 2d7mA3 MET 78 HA 0.09 0.14 0.53 -0.75 4.52 4.53 2d7mA3 MET 78 HB2 0.14 -0.07 0.01 -0.04 2.15 2.18 2d7mA3 MET 78 HB3 0.04 0.05 0.09 -0.04 2.03 2.17 2d7mA3 MET 78 HG2 0.07 -0.06 -0.00 -0.04 2.63 2.60 2d7mA3 MET 78 HG3 0.02 -0.02 0.01 -0.04 2.56 2.52 2d7mA3 MET 78 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 2d7mA3 SER 79 H 0.08 0.15 0.16 -0.55 8.46 8.30 2d7mA3 SER 79 HA 0.24 0.18 0.92 -0.75 4.49 5.08 2d7mA3 SER 79 HB2 0.11 0.22 0.04 -0.04 3.95 4.28 2d7mA3 SER 79 HB3 0.10 0.02 -0.14 -0.04 3.93 3.86 2d7mA3 GLY 80 H 0.16 0.25 0.33 -0.55 8.43 8.63 2d7mA3 GLY 80 HA2 -0.15 0.07 0.35 -0.51 4.01 3.77 2d7mA3 GLY 80 HA3 -0.12 0.16 0.84 -0.51 4.01 4.38 2d7mA3 ARG 81 H -0.24 0.17 0.16 -0.55 8.46 7.99 2d7mA3 ARG 81 HA -0.16 0.30 0.81 -0.75 4.34 4.53 2d7mA3 ARG 81 HB2 -0.21 -0.05 0.10 -0.04 1.90 1.70 2d7mA3 ARG 81 HB3 -0.11 -0.00 0.17 -0.04 1.80 1.82 2d7mA3 ARG 81 HG2 -0.03 0.06 -0.15 -0.04 1.67 1.51 2d7mA3 ARG 81 HG3 -0.02 -0.04 -0.06 -0.04 1.67 1.51 2d7mA3 ARG 81 HD2 -0.02 0.14 -0.50 -0.04 3.22 2.81 2d7mA3 ARG 81 HD3 0.01 -0.05 -0.12 -0.04 3.22 3.01 2d7mA3 TYR 82 H 0.18 0.73 0.38 -0.55 8.29 9.03 2d7mA3 TYR 82 HA -0.03 0.17 0.52 -0.75 4.56 4.46 2d7mA3 TYR 82 HB2 -0.02 0.08 0.07 -0.04 3.06 3.15 2d7mA3 TYR 82 HB3 -0.05 -0.08 -0.16 -0.04 2.98 2.65 2d7mA3 TYR 82 HD2 -0.01 0.06 -0.23 -0.04 7.15 6.92 2d7mA3 TYR 82 HE2 0.03 -0.00 -0.22 -0.04 6.85 6.61 2d7mA3 THR 83 H 0.03 0.40 0.16 -0.55 8.28 8.32 2d7mA3 THR 83 HA 0.03 0.25 0.85 -0.75 4.39 4.77 2d7mA3 THR 83 HB -0.00 -0.07 0.21 -0.04 4.32 4.41 2d7mA3 THR 83 HG23 -0.00 -0.01 -0.16 -0.04 1.22 1.01 2d7mA3 ILE 84 H 0.05 0.54 0.12 -0.55 8.25 8.41 2d7mA3 ILE 84 HA -0.01 0.34 0.96 -0.75 4.18 4.71 2d7mA3 ILE 84 HB 0.05 -0.00 0.18 -0.04 1.89 2.08 2d7mA3 ILE 84 HG12 -0.22 -0.04 -0.18 -0.04 1.49 1.01 2d7mA3 ILE 84 HG13 -0.05 0.01 -0.21 -0.04 1.21 0.91 2d7mA3 ILE 84 HG23 -0.09 -0.02 -0.24 -0.04 0.93 0.54 2d7mA3 ILE 84 HD13 -0.30 -0.00 -0.13 -0.04 0.88 0.41 2d7mA3 THR 85 H 0.02 0.74 0.29 -0.55 8.28 8.78 2d7mA3 THR 85 HA 0.00 0.04 0.79 -0.75 4.39 4.47 2d7mA3 THR 85 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 2d7mA3 THR 85 HG23 -0.01 -0.00 -0.18 -0.04 1.22 0.98 2d7mA3 ILE 86 H 0.02 0.18 0.19 -0.55 8.25 8.09 2d7mA3 ILE 86 HA 0.06 0.39 1.10 -0.75 4.18 4.98 2d7mA3 ILE 86 HB 0.12 -0.06 0.10 -0.04 1.89 2.01 2d7mA3 ILE 86 HG12 0.15 0.02 -0.15 -0.04 1.49 1.48 2d7mA3 ILE 86 HG13 0.12 -0.04 -0.42 -0.04 1.21 0.84 2d7mA3 ILE 86 HG23 0.13 0.00 -0.16 -0.04 0.93 0.86 2d7mA3 ILE 86 HD13 0.20 0.00 -0.15 -0.04 0.88 0.89 2d7mA3 LYS 87 H 0.02 0.60 0.24 -0.55 8.42 8.72 2d7mA3 LYS 87 HA 0.02 0.21 0.78 -0.75 4.32 4.57 2d7mA3 LYS 87 HB2 -0.02 0.05 -0.05 -0.04 1.87 1.82 2d7mA3 LYS 87 HB3 -0.02 -0.14 -0.21 -0.04 1.79 1.37 2d7mA3 LYS 87 HG2 -0.01 -0.00 -0.21 -0.04 1.46 1.20 2d7mA3 LYS 87 HG3 -0.01 -0.01 -0.48 -0.04 1.46 0.92 2d7mA3 LYS 87 HD2 -0.01 0.04 -0.17 -0.04 1.69 1.51 2d7mA3 LYS 87 HD3 -0.02 -0.03 -0.18 -0.04 1.68 1.41 2d7mA3 LYS 87 HE2 -0.01 -0.05 -0.10 -0.04 2.99 2.79 2d7mA3 LYS 87 HE3 -0.01 0.02 -0.13 -0.04 2.99 2.83 2d7mA3 TYR 88 H 0.08 0.82 0.14 -0.55 8.29 8.78 2d7mA3 TYR 88 HA -0.12 0.13 0.80 -0.75 4.56 4.62 2d7mA3 TYR 88 HB2 -0.05 0.01 -0.05 -0.04 3.06 2.93 2d7mA3 TYR 88 HB3 -0.05 0.04 -0.01 -0.04 2.98 2.92 2d7mA3 TYR 88 HD2 -0.09 -0.01 -0.31 -0.04 7.15 6.70 2d7mA3 TYR 88 HE2 -0.13 -0.08 -0.53 -0.04 6.85 6.07 2d7mA3 GLY 89 H -0.48 0.48 -0.02 -0.55 8.43 7.86 2d7mA3 GLY 89 HA2 -0.30 0.04 0.30 -0.51 4.01 3.54 2d7mA3 GLY 89 HA3 -0.49 -0.00 0.22 -0.51 4.01 3.23 2d7mA3 GLY 90 H -0.16 -0.04 -0.81 -0.55 8.43 6.86 2d7mA3 GLY 90 HA2 -0.05 -0.04 0.13 -0.51 4.01 3.54 2d7mA3 GLY 90 HA3 -0.06 0.18 0.61 -0.51 4.01 4.22 2d7mA3 ASP 91 H -0.03 -0.11 -0.24 -0.55 8.40 7.48 2d7mA3 ASP 91 HA 0.07 0.13 0.67 -0.75 4.63 4.74 2d7mA3 ASP 91 HB2 0.36 0.16 -0.34 -0.04 2.71 2.84 2d7mA3 ASP 91 HB3 0.20 -0.16 0.07 -0.04 2.70 2.76 2d7mA3 GLU 92 H 0.01 0.18 0.06 -0.55 8.60 8.30 2d7mA3 GLU 92 HA -0.01 0.13 0.66 -0.75 4.29 4.32 2d7mA3 GLU 92 HB2 -0.02 -0.06 0.06 -0.04 2.09 2.04 2d7mA3 GLU 92 HB3 -0.04 0.04 0.06 -0.04 1.99 2.00 2d7mA3 GLU 92 HG2 -0.07 0.11 0.02 -0.04 2.34 2.36 2d7mA3 GLU 92 HG3 -0.04 -0.08 -0.03 -0.04 2.34 2.15 2d7mA3 ILE 93 H -0.04 0.33 0.32 -0.55 8.25 8.31 2d7mA3 ILE 93 HA -0.14 0.07 0.35 -0.75 4.18 3.71 2d7mA3 ILE 93 HB -0.22 0.06 0.07 -0.04 1.89 1.76 2d7mA3 ILE 93 HG12 -0.03 0.18 0.19 -0.04 1.49 1.79 2d7mA3 ILE 93 HG13 -0.20 -0.30 0.03 -0.04 1.21 0.69 2d7mA3 ILE 93 HG23 0.02 0.01 0.01 -0.04 0.93 0.92 2d7mA3 ILE 93 HD13 0.14 0.02 -0.10 -0.04 0.88 0.91 2d7mA3 PRO 94 HA -0.19 0.15 0.40 -0.51 4.44 4.29 2d7mA3 PRO 94 HB2 -0.27 0.05 0.11 -0.04 2.28 2.13 2d7mA3 PRO 94 HB3 -0.20 0.01 0.13 -0.04 2.02 1.92 2d7mA3 PRO 94 HG2 -1.24 0.09 0.02 -0.04 2.03 0.86 2d7mA3 PRO 94 HG3 -0.35 -0.00 0.11 -0.04 2.03 1.75 2d7mA3 PRO 94 HD2 -0.49 0.17 0.10 -0.04 3.68 3.42 2d7mA3 PRO 94 HD3 -0.25 0.05 0.02 -0.04 3.65 3.43 2d7mA3 TYR 95 H -0.40 -0.09 -0.83 -0.55 8.29 6.41 2d7mA3 TYR 95 HA -0.25 0.23 0.81 -0.75 4.56 4.60 2d7mA3 TYR 95 HB2 -0.49 -0.05 -0.07 -0.04 3.06 2.40 2d7mA3 TYR 95 HB3 -0.26 0.01 0.07 -0.04 2.98 2.77 2d7mA3 TYR 95 HD2 0.09 0.05 -0.11 -0.04 7.15 7.14 2d7mA3 TYR 95 HE2 0.04 0.17 0.06 -0.04 6.85 7.08 2d7mA3 SER 96 H -0.31 0.25 -0.15 -0.55 8.46 7.71 2d7mA3 SER 96 HA -0.47 0.04 0.45 -0.75 4.49 3.76 2d7mA3 SER 96 HB2 -0.17 -0.05 0.17 -0.04 3.95 3.86 2d7mA3 SER 96 HB3 -0.16 0.06 0.19 -0.04 3.93 3.97 2d7mA3 PRO 97 HA -0.08 0.02 0.36 -0.51 4.44 4.23 2d7mA3 PRO 97 HB2 -0.01 0.05 -0.19 -0.04 2.28 2.09 2d7mA3 PRO 97 HB3 -0.03 -0.02 -0.04 -0.04 2.02 1.89 2d7mA3 PRO 97 HG2 -0.03 0.04 0.02 -0.04 2.03 2.01 2d7mA3 PRO 97 HG3 -0.03 0.01 0.01 -0.04 2.03 1.99 2d7mA3 PRO 97 HD2 -0.06 0.14 0.24 -0.04 3.68 3.95 2d7mA3 PRO 97 HD3 -0.05 0.04 0.15 -0.04 3.65 3.74 2d7mA3 PHE 98 H 0.05 0.42 0.22 -0.55 8.34 8.47 2d7mA3 PHE 98 HA -0.00 0.24 0.73 -0.75 4.62 4.84 2d7mA3 PHE 98 HB2 -0.08 0.02 0.21 -0.04 3.15 3.26 2d7mA3 PHE 98 HB3 -0.08 0.01 -0.06 -0.04 3.06 2.89 2d7mA3 PHE 98 HD2 -0.04 -0.01 -0.02 -0.04 7.28 7.16 2d7mA3 PHE 98 HE2 0.01 -0.04 -0.05 -0.04 7.38 7.26 2d7mA3 PHE 98 HZ 0.08 -0.03 -0.03 -0.04 7.32 7.30 2d7mA3 ARG 99 H 0.15 0.24 0.17 -0.55 8.46 8.47 2d7mA3 ARG 99 HA 0.07 0.17 0.61 -0.75 4.34 4.43 2d7mA3 ARG 99 HB2 0.06 -0.01 0.01 -0.04 1.90 1.91 2d7mA3 ARG 99 HB3 0.04 0.01 0.04 -0.04 1.80 1.85 2d7mA3 ARG 99 HG2 0.07 0.07 0.16 -0.04 1.67 1.94 2d7mA3 ARG 99 HG3 0.09 -0.02 0.23 -0.04 1.67 1.93 2d7mA3 ARG 99 HD2 0.06 -0.02 0.05 -0.04 3.22 3.26 2d7mA3 ARG 99 HD3 0.06 -0.01 0.02 -0.04 3.22 3.24 2d7mA3 ILE 100 H 0.08 0.53 0.30 -0.55 8.25 8.61 2d7mA3 ILE 100 HA 0.07 0.21 0.91 -0.75 4.18 4.62 2d7mA3 ILE 100 HB 0.06 -0.09 0.06 -0.04 1.89 1.88 2d7mA3 ILE 100 HG12 0.03 0.03 -0.38 -0.04 1.49 1.13 2d7mA3 ILE 100 HG13 -0.09 -0.00 -0.11 -0.04 1.21 0.97 2d7mA3 ILE 100 HG23 0.05 0.09 -0.11 -0.04 0.93 0.92 2d7mA3 ILE 100 HD13 -0.08 -0.02 -0.41 -0.04 0.88 0.33 2d7mA3 HIS 101 H 0.15 0.27 0.17 -0.55 8.41 8.46 2d7mA3 HIS 101 HA 0.10 0.27 0.96 -0.75 4.63 5.21 2d7mA3 HIS 101 HB2 0.04 0.03 -0.02 -0.04 3.26 3.27 2d7mA3 HIS 101 HB3 0.04 0.01 0.03 -0.04 3.20 3.24 2d7mA3 HIS 101 HD2 0.06 0.12 -0.30 -0.04 6.97 6.81 2d7mA3 HIS 101 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 2d7mA3 ALA 102 H 0.16 0.68 0.38 -0.55 8.40 9.07 2d7mA3 ALA 102 HA 0.11 0.31 0.96 -0.75 4.34 4.96 2d7mA3 ALA 102 HB3 0.15 -0.02 0.13 -0.04 1.41 1.63 2d7mA3 LEU 103 H 0.08 0.72 0.32 -0.55 8.37 8.95 2d7mA3 LEU 103 HA 0.10 0.17 0.85 -0.75 4.35 4.72 2d7mA3 LEU 103 HB2 0.03 -0.03 -0.05 -0.04 1.64 1.54 2d7mA3 LEU 103 HB3 0.03 0.02 -0.04 -0.04 1.64 1.61 2d7mA3 LEU 103 HG 0.05 0.02 -0.14 -0.04 1.64 1.54 2d7mA3 LEU 103 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.83 2d7mA3 LEU 103 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.66 2d7mA3 PRO 104 HA 0.04 0.09 0.43 -0.51 4.44 4.49 2d7mA3 PRO 104 HB2 0.03 0.02 0.10 -0.04 2.28 2.38 2d7mA3 PRO 104 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 2d7mA3 PRO 104 HG2 0.03 0.01 0.16 -0.04 2.03 2.19 2d7mA3 PRO 104 HG3 0.04 0.02 0.11 -0.04 2.03 2.16 2d7mA3 PRO 104 HD2 0.05 0.08 0.20 -0.04 3.68 3.97 2d7mA3 PRO 104 HD3 0.08 0.18 0.22 -0.04 3.65 4.09 2d7mA3 THR 105 H 0.02 0.41 0.36 -0.55 8.28 8.51 2d7mA3 THR 105 HA 0.01 0.06 0.66 -0.75 4.39 4.37 2d7mA3 THR 105 HB 0.01 0.03 -0.27 -0.04 4.32 4.05 2d7mA3 THR 105 HG23 0.01 0.02 -0.06 -0.04 1.22 1.14 2d7mA3 GLY 106 H 0.00 0.03 0.06 -0.55 8.43 7.97 2d7mA3 GLY 106 HA2 -0.00 -0.09 0.39 -0.51 4.01 3.79 2d7mA3 GLY 106 HA3 -0.00 0.27 0.55 -0.51 4.01 4.31 2d7mA3 ASP 107 H -0.00 0.08 0.10 -0.55 8.40 8.03 2d7mA3 ASP 107 HA 0.00 0.04 0.44 -0.75 4.63 4.36 2d7mA3 ASP 107 HB2 -0.00 -0.03 0.10 -0.04 2.71 2.74 2d7mA3 ASP 107 HB3 -0.00 -0.02 0.15 -0.04 2.70 2.79 2d7mA3 ALA 108 H 0.00 0.15 0.19 -0.55 8.40 8.19 2d7mA3 ALA 108 HA 0.00 0.13 0.33 -0.75 4.34 4.05 2d7mA3 ALA 108 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 2d7mA3 SER 109 H -0.00 0.15 0.27 -0.55 8.46 8.33 2d7mA3 SER 109 HA -0.00 0.15 0.86 -0.75 4.49 4.74 2d7mA3 SER 109 HB2 -0.00 -0.00 -0.13 -0.04 3.95 3.78 2d7mA3 SER 109 HB3 -0.00 0.03 0.13 -0.04 3.93 4.04 2d7mA3 SER 110 H -0.01 0.17 0.17 -0.55 8.46 8.24 2d7mA3 SER 110 HA -0.01 0.18 0.97 -0.75 4.49 4.89 2d7mA3 SER 110 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.89 2d7mA3 SER 110 HB3 -0.01 0.02 0.23 -0.04 3.93 4.13 2d7mA3 GLY 111 H -0.00 0.27 -0.09 -0.55 8.43 8.06 2d7mA3 GLY 111 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.75 2d7mA3 GLY 111 HA3 -0.01 0.14 0.38 -0.51 4.01 4.00 2d7mA3 PRO 112 HA 0.02 0.07 0.41 -0.51 4.44 4.42 2d7mA3 PRO 112 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 2d7mA3 PRO 112 HB3 0.02 -0.00 0.09 -0.04 2.02 2.08 2d7mA3 PRO 112 HG2 0.01 0.02 -0.12 -0.04 2.03 1.90 2d7mA3 PRO 112 HG3 0.01 0.09 0.01 -0.04 2.03 2.11 2d7mA3 PRO 112 HD2 -0.00 0.09 -0.12 -0.04 3.68 3.60 2d7mA3 PRO 112 HD3 -0.00 0.11 -0.08 -0.04 3.65 3.64 2d7mA3 SER 113 H 0.02 0.23 0.17 -0.55 8.46 8.33 2d7mA3 SER 113 HA 0.01 0.09 0.59 -0.75 4.49 4.43 2d7mA3 SER 113 HB2 0.01 -0.00 -0.05 -0.04 3.95 3.86 2d7mA3 SER 113 HB3 0.01 -0.05 -0.07 -0.04 3.93 3.77 2d7mA3 SER 114 H 0.01 0.05 0.09 -0.55 8.46 8.06 2d7mA3 SER 114 HA 0.01 0.24 0.91 -0.75 4.49 4.90 2d7mA3 SER 114 HB2 0.01 -0.07 0.09 -0.04 3.95 3.94 2d7mA3 SER 114 HB3 0.01 0.04 -0.00 -0.04 3.93 3.94 2d7mA3 GLY 115 H 0.01 0.09 0.08 -0.55 8.43 8.07 2d7mA3 GLY 115 HA2 0.01 0.28 0.71 -0.51 4.01 4.49 2d7mA3 GLY 115 HA3 0.01 0.06 0.19 -0.51 4.01 3.75