============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 11 1.000 10.864 15.363 0.046 -99.200 -91.000 TRP 40 1.040 4.357 10.251 -3.940 -99.200 -91.000 TRP6 40 1.020 4.827 9.693 -1.697 -99.200 -91.000 TYR 53 0.840 1.914 2.674 -7.997 -99.200 -91.000 HIS 67 0.900 -5.706 2.154 -3.127 -99.200 -91.000 TYR 77 0.840 6.990 2.126 -3.030 -99.200 -91.000 PHE 99 1.000 -7.561 -17.747 8.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dm7A19 GLY 1 HA2 -0.00 -0.01 0.12 -0.51 4.01 3.61 2dm7A19 GLY 1 HA3 -0.00 -0.04 0.15 -0.51 4.01 3.61 2dm7A19 SER 2 H -0.00 0.13 0.04 -0.55 8.46 8.08 2dm7A19 SER 2 HA -0.00 0.12 0.72 -0.75 4.49 4.57 2dm7A19 SER 2 HB2 -0.00 0.00 0.08 -0.04 3.95 3.98 2dm7A19 SER 2 HB3 -0.00 0.00 0.18 -0.04 3.93 4.06 2dm7A19 SER 3 H -0.00 0.26 0.18 -0.55 8.46 8.36 2dm7A19 SER 3 HA -0.00 0.04 0.28 -0.75 4.49 4.05 2dm7A19 SER 3 HB2 -0.00 0.21 -0.17 -0.04 3.95 3.95 2dm7A19 SER 3 HB3 -0.00 -0.02 0.21 -0.04 3.93 4.07 2dm7A19 GLY 4 H -0.00 0.15 -0.61 -0.55 8.43 7.42 2dm7A19 GLY 4 HA2 -0.00 0.08 0.57 -0.51 4.01 4.15 2dm7A19 GLY 4 HA3 -0.00 0.04 0.07 -0.51 4.01 3.61 2dm7A19 SER 5 H -0.01 0.13 0.10 -0.55 8.46 8.14 2dm7A19 SER 5 HA -0.01 0.06 0.39 -0.75 4.49 4.17 2dm7A19 SER 5 HB2 -0.01 -0.03 0.19 -0.04 3.95 4.06 2dm7A19 SER 5 HB3 -0.01 0.03 0.01 -0.04 3.93 3.92 2dm7A19 SER 6 H -0.01 0.29 0.28 -0.55 8.46 8.48 2dm7A19 SER 6 HA -0.01 0.09 0.85 -0.75 4.49 4.66 2dm7A19 SER 6 HB2 -0.01 0.11 0.02 -0.04 3.95 4.03 2dm7A19 SER 6 HB3 -0.01 -0.04 -0.05 -0.04 3.93 3.79 2dm7A19 GLY 7 H -0.01 0.10 0.04 -0.55 8.43 8.01 2dm7A19 GLY 7 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 2dm7A19 GLY 7 HA3 -0.01 0.22 0.87 -0.51 4.01 4.58 2dm7A19 PRO 8 HA -0.03 0.07 0.41 -0.51 4.44 4.38 2dm7A19 PRO 8 HB2 -0.04 0.06 0.08 -0.04 2.28 2.35 2dm7A19 PRO 8 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 2dm7A19 PRO 8 HG2 -0.02 0.02 -0.01 -0.04 2.03 1.98 2dm7A19 PRO 8 HG3 -0.01 0.07 -0.01 -0.04 2.03 2.04 2dm7A19 PRO 8 HD2 -0.01 0.13 0.19 -0.04 3.68 3.94 2dm7A19 PRO 8 HD3 -0.01 0.11 0.15 -0.04 3.65 3.85 2dm7A19 ALA 9 H -0.07 0.09 0.08 -0.55 8.40 7.95 2dm7A19 ALA 9 HA -0.07 0.11 0.51 -0.75 4.34 4.13 2dm7A19 ALA 9 HB3 -0.13 0.00 -0.05 -0.04 1.41 1.19 2dm7A19 ARG 10 H -0.08 0.16 0.19 -0.55 8.46 8.19 2dm7A19 ARG 10 HA -0.05 0.15 1.01 -0.75 4.34 4.70 2dm7A19 ARG 10 HB2 0.03 0.03 0.08 -0.04 1.90 1.99 2dm7A19 ARG 10 HB3 -0.01 0.05 -0.03 -0.04 1.80 1.77 2dm7A19 ARG 10 HG2 -0.02 -0.01 0.11 -0.04 1.67 1.70 2dm7A19 ARG 10 HG3 -0.01 0.04 -0.05 -0.04 1.67 1.62 2dm7A19 ARG 10 HD2 0.00 0.00 -0.01 -0.04 3.22 3.18 2dm7A19 ARG 10 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.19 2dm7A19 PHE 11 H 0.15 0.11 0.11 -0.55 8.34 8.16 2dm7A19 PHE 11 HA -0.04 0.08 0.40 -0.75 4.62 4.31 2dm7A19 PHE 11 HB2 -0.04 -0.01 0.00 -0.04 3.15 3.06 2dm7A19 PHE 11 HB3 -0.04 0.00 -0.13 -0.04 3.06 2.85 2dm7A19 PHE 11 HD2 -0.07 0.04 -0.03 -0.04 7.28 7.18 2dm7A19 PHE 11 HE2 -0.16 -0.02 -0.14 -0.04 7.38 7.01 2dm7A19 PHE 11 HZ -0.27 -0.07 -0.36 -0.04 7.32 6.58 2dm7A19 THR 12 H 0.11 0.09 -0.08 -0.55 8.28 7.85 2dm7A19 THR 12 HA 0.05 0.24 0.86 -0.75 4.39 4.79 2dm7A19 THR 12 HB 0.02 0.01 -0.02 -0.04 4.32 4.29 2dm7A19 THR 12 HG23 -0.00 0.05 -0.24 -0.04 1.22 0.99 2dm7A19 GLN 13 H 0.11 -0.01 0.03 -0.55 8.47 8.05 2dm7A19 GLN 13 HA 0.04 0.17 0.93 -0.75 4.36 4.74 2dm7A19 GLN 13 HB2 0.06 -0.12 0.09 -0.04 2.15 2.13 2dm7A19 GLN 13 HB3 0.04 0.15 -0.00 -0.04 2.02 2.18 2dm7A19 GLN 13 HG2 0.03 0.07 -0.24 -0.04 2.40 2.22 2dm7A19 GLN 13 HG3 0.03 -0.01 -0.05 -0.04 2.39 2.31 2dm7A19 GLN 13 HE21 0.02 0.05 0.03 -0.04 6.97 7.03 2dm7A19 GLN 13 HE22 0.02 -0.02 0.04 -0.04 7.69 7.68 2dm7A19 ASP 14 H 0.02 0.13 0.08 -0.55 8.40 8.08 2dm7A19 ASP 14 HA -0.05 -0.05 0.35 -0.75 4.63 4.12 2dm7A19 ASP 14 HB2 -0.02 0.06 0.15 -0.04 2.71 2.86 2dm7A19 ASP 14 HB3 -0.01 -0.01 0.16 -0.04 2.70 2.80 2dm7A19 LEU 15 H -0.09 -0.03 0.17 -0.55 8.37 7.88 2dm7A19 LEU 15 HA 0.03 0.07 0.48 -0.75 4.35 4.18 2dm7A19 LEU 15 HB2 -0.12 -0.12 -0.04 -0.04 1.64 1.32 2dm7A19 LEU 15 HB3 0.01 0.01 -0.25 -0.04 1.64 1.37 2dm7A19 LEU 15 HG 0.05 -0.01 -0.11 -0.04 1.64 1.54 2dm7A19 LEU 15 HD13 0.06 -0.00 -0.20 -0.04 0.93 0.75 2dm7A19 LEU 15 HD23 0.20 0.00 -0.30 -0.04 0.89 0.75 2dm7A19 LYS 16 H 0.11 0.34 0.25 -0.55 8.42 8.57 2dm7A19 LYS 16 HA 0.04 0.14 1.03 -0.75 4.32 4.78 2dm7A19 LYS 16 HB2 0.06 0.15 0.14 -0.04 1.87 2.18 2dm7A19 LYS 16 HB3 0.06 -0.32 0.31 -0.04 1.79 1.80 2dm7A19 LYS 16 HG2 0.03 0.03 0.10 -0.04 1.46 1.58 2dm7A19 LYS 16 HG3 0.03 -0.04 0.00 -0.04 1.46 1.42 2dm7A19 LYS 16 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 2dm7A19 LYS 16 HD3 0.03 -0.10 -0.13 -0.04 1.68 1.44 2dm7A19 LYS 16 HE2 0.02 -0.03 -0.29 -0.04 2.99 2.64 2dm7A19 LYS 16 HE3 0.03 -0.09 0.09 -0.04 2.99 2.98 2dm7A19 THR 17 H 0.04 0.23 0.16 -0.55 8.28 8.16 2dm7A19 THR 17 HA 0.02 0.16 0.96 -0.75 4.39 4.77 2dm7A19 THR 17 HB 0.06 -0.01 -0.21 -0.04 4.32 4.12 2dm7A19 THR 17 HG23 0.04 -0.00 -0.21 -0.04 1.22 1.01 2dm7A19 LYS 18 H -0.02 0.14 0.16 -0.55 8.42 8.14 2dm7A19 LYS 18 HA 0.00 0.22 0.95 -0.75 4.32 4.74 2dm7A19 LYS 18 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.92 2dm7A19 LYS 18 HB3 -0.01 0.10 -0.02 -0.04 1.79 1.82 2dm7A19 LYS 18 HG2 -0.03 0.03 0.12 -0.04 1.46 1.53 2dm7A19 LYS 18 HG3 -0.04 -0.08 0.06 -0.04 1.46 1.36 2dm7A19 LYS 18 HD2 -0.04 -0.07 -0.14 -0.04 1.69 1.41 2dm7A19 LYS 18 HD3 -0.02 0.04 -0.79 -0.04 1.68 0.87 2dm7A19 LYS 18 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2dm7A19 LYS 18 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.83 2dm7A19 GLU 19 H -0.00 0.18 0.16 -0.55 8.60 8.39 2dm7A19 GLU 19 HA 0.00 0.38 1.11 -0.75 4.29 5.03 2dm7A19 GLU 19 HB2 0.01 0.02 -0.05 -0.04 2.09 2.02 2dm7A19 GLU 19 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 2dm7A19 GLU 19 HG2 0.00 -0.05 0.23 -0.04 2.34 2.48 2dm7A19 GLU 19 HG3 0.00 -0.00 0.06 -0.04 2.34 2.36 2dm7A19 ALA 20 H -0.01 0.40 0.24 -0.55 8.40 8.48 2dm7A19 ALA 20 HA -0.00 0.20 0.93 -0.75 4.34 4.71 2dm7A19 ALA 20 HB3 -0.02 0.00 -0.08 -0.04 1.41 1.28 2dm7A19 SER 21 H 0.00 0.11 0.14 -0.55 8.46 8.16 2dm7A19 SER 21 HA 0.01 0.15 0.74 -0.75 4.49 4.63 2dm7A19 SER 21 HB2 0.01 0.06 0.11 -0.04 3.95 4.09 2dm7A19 SER 21 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 2dm7A19 GLU 22 H 0.01 0.44 0.14 -0.55 8.60 8.64 2dm7A19 GLU 22 HA 0.01 -0.04 0.07 -0.75 4.29 3.57 2dm7A19 GLU 22 HB2 0.01 0.00 0.16 -0.04 2.09 2.22 2dm7A19 GLU 22 HB3 0.01 0.11 -0.01 -0.04 1.99 2.05 2dm7A19 GLU 22 HG2 0.01 -0.15 0.00 -0.04 2.34 2.16 2dm7A19 GLU 22 HG3 0.01 0.05 0.00 -0.04 2.34 2.36 2dm7A19 GLY 23 H -0.00 0.59 -0.06 -0.55 8.43 8.41 2dm7A19 GLY 23 HA2 -0.01 0.03 0.41 -0.51 4.01 3.94 2dm7A19 GLY 23 HA3 -0.00 0.08 0.52 -0.51 4.01 4.10 2dm7A19 ALA 24 H 0.00 0.42 -0.99 -0.55 8.40 7.29 2dm7A19 ALA 24 HA 0.00 0.03 0.33 -0.75 4.34 3.96 2dm7A19 ALA 24 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 2dm7A19 THR 25 H -0.00 0.14 0.15 -0.55 8.28 8.02 2dm7A19 THR 25 HA -0.04 0.48 1.04 -0.75 4.39 5.11 2dm7A19 THR 25 HB 0.02 -0.04 0.03 -0.04 4.32 4.29 2dm7A19 THR 25 HG23 -0.16 0.00 -0.39 -0.04 1.22 0.63 2dm7A19 ALA 26 H -0.13 0.48 0.21 -0.55 8.40 8.41 2dm7A19 ALA 26 HA -0.08 0.09 0.71 -0.75 4.34 4.31 2dm7A19 ALA 26 HB3 -0.15 0.01 0.05 -0.04 1.41 1.29 2dm7A19 THR 27 H -0.07 0.17 0.16 -0.55 8.28 7.98 2dm7A19 THR 27 HA -0.14 0.29 0.99 -0.75 4.39 4.77 2dm7A19 THR 27 HB -0.04 -0.02 0.10 -0.04 4.32 4.32 2dm7A19 THR 27 HG23 -0.04 0.00 -0.16 -0.04 1.22 0.98 2dm7A19 LEU 28 H -0.16 0.51 0.33 -0.55 8.37 8.50 2dm7A19 LEU 28 HA 0.01 0.28 1.13 -0.75 4.35 5.02 2dm7A19 LEU 28 HB2 -0.07 -0.11 0.13 -0.04 1.64 1.55 2dm7A19 LEU 28 HB3 0.16 0.12 0.08 -0.04 1.64 1.96 2dm7A19 LEU 28 HG -0.06 -0.11 -0.12 -0.04 1.64 1.30 2dm7A19 LEU 28 HD13 -0.32 0.02 -0.13 -0.04 0.93 0.46 2dm7A19 LEU 28 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.76 2dm7A19 GLN 29 H 0.09 0.56 0.37 -0.55 8.47 8.95 2dm7A19 GLN 29 HA 0.17 0.25 1.09 -0.75 4.36 5.12 2dm7A19 GLN 29 HB2 0.06 -0.02 0.07 -0.04 2.15 2.22 2dm7A19 GLN 29 HB3 0.08 0.03 -0.03 -0.04 2.02 2.05 2dm7A19 GLN 29 HG2 0.04 -0.01 -0.13 -0.04 2.40 2.26 2dm7A19 GLN 29 HG3 0.06 0.01 -0.11 -0.04 2.39 2.31 2dm7A19 GLN 29 HE21 0.03 0.04 -0.21 -0.04 6.97 6.79 2dm7A19 GLN 29 HE22 -0.00 0.14 -0.98 -0.04 7.69 6.80 2dm7A19 CYS 30 H 0.19 0.54 0.33 -0.55 8.50 9.01 2dm7A19 CYS 30 HA 0.12 0.25 0.85 -0.75 4.58 5.04 2dm7A19 CYS 30 HB2 0.19 0.04 0.07 -0.04 2.97 3.23 2dm7A19 CYS 30 HB3 0.15 -0.07 -0.18 -0.04 2.97 2.83 2dm7A19 GLU 31 H 0.14 0.34 0.23 -0.55 8.60 8.76 2dm7A19 GLU 31 HA 0.04 0.36 1.07 -0.75 4.29 5.00 2dm7A19 GLU 31 HB2 0.06 0.02 0.06 -0.04 2.09 2.19 2dm7A19 GLU 31 HB3 0.06 -0.25 0.08 -0.04 1.99 1.84 2dm7A19 GLU 31 HG2 0.01 0.04 0.20 -0.04 2.34 2.54 2dm7A19 GLU 31 HG3 0.02 0.11 0.16 -0.04 2.34 2.59 2dm7A19 LEU 32 H -0.02 0.51 0.26 -0.55 8.37 8.56 2dm7A19 LEU 32 HA -0.19 0.03 0.65 -0.75 4.35 4.08 2dm7A19 LEU 32 HB2 -0.12 0.01 -0.18 -0.04 1.64 1.31 2dm7A19 LEU 32 HB3 -0.23 -0.04 -0.07 -0.04 1.64 1.26 2dm7A19 LEU 32 HG -0.22 -0.03 -0.86 -0.04 1.64 0.50 2dm7A19 LEU 32 HD13 -0.18 0.00 -0.22 -0.04 0.93 0.49 2dm7A19 LEU 32 HD23 -1.06 0.01 -0.18 -0.04 0.89 -0.39 2dm7A19 SER 33 H -0.13 0.28 0.03 -0.55 8.46 8.09 2dm7A19 SER 33 HA -0.03 0.07 0.46 -0.75 4.49 4.23 2dm7A19 SER 33 HB2 -0.04 0.24 0.19 -0.04 3.95 4.30 2dm7A19 SER 33 HB3 -0.06 -0.28 0.20 -0.04 3.93 3.74 2dm7A19 LYS 34 H -0.09 0.10 -0.20 -0.55 8.42 7.67 2dm7A19 LYS 34 HA -0.04 0.09 0.36 -0.75 4.32 3.98 2dm7A19 LYS 34 HB2 -0.03 -0.02 0.03 -0.04 1.87 1.81 2dm7A19 LYS 34 HB3 -0.03 0.18 -0.20 -0.04 1.79 1.70 2dm7A19 LYS 34 HG2 -0.05 -0.13 -0.25 -0.04 1.46 0.99 2dm7A19 LYS 34 HG3 -0.05 0.06 -0.44 -0.04 1.46 0.98 2dm7A19 LYS 34 HD2 -0.03 0.04 -0.14 -0.04 1.69 1.52 2dm7A19 LYS 34 HD3 -0.03 0.00 -0.13 -0.04 1.68 1.48 2dm7A19 LYS 34 HE2 -0.04 -0.10 -0.25 -0.04 2.99 2.57 2dm7A19 LYS 34 HE3 -0.03 0.05 -0.15 -0.04 2.99 2.82 2dm7A19 VAL 35 H -0.03 0.10 0.01 -0.55 8.24 7.77 2dm7A19 VAL 35 HA -0.04 0.19 0.36 -0.75 4.13 3.89 2dm7A19 VAL 35 HB -0.02 -0.02 0.12 -0.04 2.12 2.17 2dm7A19 VAL 35 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 2dm7A19 VAL 35 HG23 -0.01 -0.04 -0.03 -0.04 0.95 0.83 2dm7A19 ALA 36 H -0.06 0.22 0.22 -0.55 8.40 8.24 2dm7A19 ALA 36 HA -0.04 0.12 0.60 -0.75 4.34 4.26 2dm7A19 ALA 36 HB3 -0.09 0.00 -0.11 -0.04 1.41 1.18 2dm7A19 PRO 37 HA -0.01 0.01 0.47 -0.51 4.44 4.40 2dm7A19 PRO 37 HB2 -0.01 0.08 -0.00 -0.04 2.28 2.32 2dm7A19 PRO 37 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 2dm7A19 PRO 37 HG2 -0.02 0.02 0.13 -0.04 2.03 2.11 2dm7A19 PRO 37 HG3 -0.01 0.05 0.09 -0.04 2.03 2.11 2dm7A19 PRO 37 HD2 -0.04 0.08 0.23 -0.04 3.68 3.91 2dm7A19 PRO 37 HD3 -0.02 0.14 0.15 -0.04 3.65 3.87 2dm7A19 VAL 38 H -0.00 0.09 0.19 -0.55 8.24 7.97 2dm7A19 VAL 38 HA -0.08 0.30 0.97 -0.75 4.13 4.57 2dm7A19 VAL 38 HB -0.22 -0.04 -0.07 -0.04 2.12 1.76 2dm7A19 VAL 38 HG13 -0.20 0.03 -0.28 -0.04 0.97 0.48 2dm7A19 VAL 38 HG23 -0.11 -0.03 -0.19 -0.04 0.95 0.58 2dm7A19 GLU 39 H -0.13 0.37 0.15 -0.55 8.60 8.44 2dm7A19 GLU 39 HA 0.09 0.08 0.75 -0.75 4.29 4.45 2dm7A19 GLU 39 HB2 0.02 0.06 -0.13 -0.04 2.09 1.99 2dm7A19 GLU 39 HB3 -0.01 -0.02 0.10 -0.04 1.99 2.02 2dm7A19 GLU 39 HG2 0.04 -0.00 -0.25 -0.04 2.34 2.08 2dm7A19 GLU 39 HG3 0.07 0.09 0.08 -0.04 2.34 2.53 2dm7A19 TRP 40 H 0.40 0.13 0.06 -0.55 7.97 8.01 2dm7A19 TRP 40 HA 0.05 0.21 0.76 -0.75 4.62 4.88 2dm7A19 TRP 40 HB2 0.00 -0.03 -0.03 -0.04 3.23 3.13 2dm7A19 TRP 40 HB3 0.08 0.05 -0.05 -0.04 3.23 3.27 2dm7A19 TRP 40 HD1 0.03 -0.00 -0.11 -0.04 7.22 7.09 2dm7A19 TRP 40 HE1 0.04 0.02 -0.22 -0.04 10.20 9.99 2dm7A19 TRP 40 HE3 0.09 0.06 -0.19 -0.04 7.59 7.50 2dm7A19 TRP 40 HZ2 0.04 -0.01 -0.55 -0.04 7.44 6.88 2dm7A19 TRP 40 HZ3 0.02 0.01 -0.20 -0.04 7.13 6.93 2dm7A19 TRP 40 HH2 0.04 0.05 -0.30 -0.04 7.19 6.93 2dm7A19 LYS 41 H 0.19 0.75 0.42 -0.55 8.42 9.23 2dm7A19 LYS 41 HA 0.03 0.07 0.95 -0.75 4.32 4.62 2dm7A19 LYS 41 HB2 0.01 -0.01 0.08 -0.04 1.87 1.92 2dm7A19 LYS 41 HB3 -0.01 0.00 0.13 -0.04 1.79 1.87 2dm7A19 LYS 41 HG2 0.01 -0.07 0.23 -0.04 1.46 1.59 2dm7A19 LYS 41 HG3 0.01 -0.03 -0.20 -0.04 1.46 1.21 2dm7A19 LYS 41 HD2 -0.01 -0.08 -0.03 -0.04 1.69 1.53 2dm7A19 LYS 41 HD3 -0.01 0.36 0.03 -0.04 1.68 2.02 2dm7A19 LYS 41 HE2 -0.01 -0.05 -0.30 -0.04 2.99 2.59 2dm7A19 LYS 41 HE3 0.00 -0.05 -0.07 -0.04 2.99 2.83 2dm7A19 LYS 42 H -0.06 0.24 0.08 -0.55 8.42 8.12 2dm7A19 LYS 42 HA -0.33 0.23 0.96 -0.75 4.32 4.43 2dm7A19 LYS 42 HB2 -0.15 -0.03 -0.06 -0.04 1.87 1.58 2dm7A19 LYS 42 HB3 -0.11 -0.01 0.02 -0.04 1.79 1.65 2dm7A19 LYS 42 HG2 -0.21 0.01 0.17 -0.04 1.46 1.39 2dm7A19 LYS 42 HG3 -0.81 0.02 0.07 -0.04 1.46 0.70 2dm7A19 LYS 42 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.64 2dm7A19 LYS 42 HD3 0.08 -0.03 -0.03 -0.04 1.68 1.65 2dm7A19 LYS 42 HE2 -0.04 0.02 0.01 -0.04 2.99 2.94 2dm7A19 LYS 42 HE3 0.03 0.16 0.08 -0.04 2.99 3.22 2dm7A19 GLY 43 H -0.06 0.17 -0.09 -0.55 8.43 7.90 2dm7A19 GLY 43 HA2 -0.05 0.05 0.28 -0.51 4.01 3.78 2dm7A19 GLY 43 HA3 -0.06 0.21 0.87 -0.51 4.01 4.52 2dm7A19 PRO 44 HA -0.02 0.10 0.41 -0.51 4.44 4.41 2dm7A19 PRO 44 HB2 -0.01 0.03 0.09 -0.04 2.28 2.34 2dm7A19 PRO 44 HB3 -0.01 0.02 0.12 -0.04 2.02 2.10 2dm7A19 PRO 44 HG2 -0.02 0.03 -0.02 -0.04 2.03 1.98 2dm7A19 PRO 44 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 2dm7A19 PRO 44 HD2 -0.03 0.16 0.20 -0.04 3.68 3.97 2dm7A19 PRO 44 HD3 -0.03 0.12 0.19 -0.04 3.65 3.90 2dm7A19 GLU 45 H -0.03 -0.04 -0.91 -0.55 8.60 7.07 2dm7A19 GLU 45 HA -0.01 0.22 0.87 -0.75 4.29 4.62 2dm7A19 GLU 45 HB2 -0.02 -0.04 -0.11 -0.04 2.09 1.88 2dm7A19 GLU 45 HB3 -0.02 0.07 -0.04 -0.04 1.99 1.96 2dm7A19 GLU 45 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 2dm7A19 GLU 45 HG3 -0.01 0.05 -0.22 -0.04 2.34 2.13 2dm7A19 THR 46 H -0.01 0.17 0.14 -0.55 8.28 8.03 2dm7A19 THR 46 HA -0.01 0.17 0.99 -0.75 4.39 4.79 2dm7A19 THR 46 HB -0.00 -0.01 0.03 -0.04 4.32 4.29 2dm7A19 THR 46 HG23 0.01 0.00 0.03 -0.04 1.22 1.23 2dm7A19 LEU 47 H -0.01 0.35 0.27 -0.55 8.37 8.43 2dm7A19 LEU 47 HA -0.10 0.17 0.90 -0.75 4.35 4.56 2dm7A19 LEU 47 HB2 -0.07 0.17 -0.01 -0.04 1.64 1.68 2dm7A19 LEU 47 HB3 -0.40 -0.02 0.10 -0.04 1.64 1.27 2dm7A19 LEU 47 HG -0.13 -0.12 -0.29 -0.04 1.64 1.06 2dm7A19 LEU 47 HD13 -0.12 -0.04 -0.27 -0.04 0.93 0.46 2dm7A19 LEU 47 HD23 -0.48 0.01 -0.09 -0.04 0.89 0.29 2dm7A19 ARG 48 H -0.07 0.19 0.19 -0.55 8.46 8.22 2dm7A19 ARG 48 HA 0.05 0.16 0.76 -0.75 4.34 4.56 2dm7A19 ARG 48 HB2 0.03 0.01 -0.05 -0.04 1.90 1.85 2dm7A19 ARG 48 HB3 0.04 -0.01 0.12 -0.04 1.80 1.91 2dm7A19 ARG 48 HG2 0.02 -0.01 -0.06 -0.04 1.67 1.58 2dm7A19 ARG 48 HG3 0.02 0.23 -0.20 -0.04 1.67 1.68 2dm7A19 ARG 48 HD2 -0.00 -0.21 -0.54 -0.04 3.22 2.43 2dm7A19 ARG 48 HD3 0.02 -0.00 -0.12 -0.04 3.22 3.07 2dm7A19 ASP 49 H 0.06 0.15 0.17 -0.55 8.40 8.23 2dm7A19 ASP 49 HA 0.05 0.22 0.84 -0.75 4.63 4.99 2dm7A19 ASP 49 HB2 0.04 -0.03 0.16 -0.04 2.71 2.84 2dm7A19 ASP 49 HB3 0.07 -0.02 0.12 -0.04 2.70 2.82 2dm7A19 GLY 50 H 0.07 0.71 0.23 -0.55 8.43 8.89 2dm7A19 GLY 50 HA2 0.04 -0.07 0.39 -0.51 4.01 3.87 2dm7A19 GLY 50 HA3 0.05 0.17 0.80 -0.51 4.01 4.51 2dm7A19 GLY 51 H 0.05 0.14 0.10 -0.55 8.43 8.17 2dm7A19 GLY 51 HA2 0.03 0.04 0.30 -0.51 4.01 3.87 2dm7A19 GLY 51 HA3 0.05 0.13 0.80 -0.51 4.01 4.48 2dm7A19 ARG 52 H 0.03 0.18 0.16 -0.55 8.46 8.27 2dm7A19 ARG 52 HA 0.01 0.04 0.38 -0.75 4.34 4.02 2dm7A19 ARG 52 HB2 -0.05 -0.03 0.16 -0.04 1.90 1.94 2dm7A19 ARG 52 HB3 -0.30 0.01 0.04 -0.04 1.80 1.52 2dm7A19 ARG 52 HG2 -0.28 0.17 0.03 -0.04 1.67 1.55 2dm7A19 ARG 52 HG3 -0.07 -0.08 -0.01 -0.04 1.67 1.47 2dm7A19 ARG 52 HD2 -0.06 -0.06 0.02 -0.04 3.22 3.08 2dm7A19 ARG 52 HD3 -0.12 -0.05 0.01 -0.04 3.22 3.02 2dm7A19 TYR 53 H 0.10 0.12 -0.29 -0.55 8.29 7.67 2dm7A19 TYR 53 HA -0.13 0.16 0.80 -0.75 4.56 4.64 2dm7A19 TYR 53 HB2 -0.01 0.09 0.18 -0.04 3.06 3.27 2dm7A19 TYR 53 HB3 -0.08 0.01 -0.02 -0.04 2.98 2.85 2dm7A19 TYR 53 HD2 -0.04 0.01 -0.04 -0.04 7.15 7.04 2dm7A19 TYR 53 HE2 0.10 0.00 -0.07 -0.04 6.85 6.85 2dm7A19 SER 54 H -0.20 0.69 0.33 -0.55 8.46 8.74 2dm7A19 SER 54 HA -0.01 0.04 1.00 -0.75 4.49 4.77 2dm7A19 SER 54 HB2 -0.09 0.08 0.15 -0.04 3.95 4.05 2dm7A19 SER 54 HB3 0.00 -0.04 -0.02 -0.04 3.93 3.84 2dm7A19 LEU 55 H -0.03 0.20 0.20 -0.55 8.37 8.19 2dm7A19 LEU 55 HA -0.17 0.16 1.06 -0.75 4.35 4.65 2dm7A19 LEU 55 HB2 0.03 0.07 -0.02 -0.04 1.64 1.68 2dm7A19 LEU 55 HB3 -0.49 -0.03 0.05 -0.04 1.64 1.14 2dm7A19 LEU 55 HG 0.01 -0.04 0.07 -0.04 1.64 1.64 2dm7A19 LEU 55 HD13 0.24 -0.00 -0.14 -0.04 0.93 0.99 2dm7A19 LEU 55 HD23 -0.14 -0.00 -0.38 -0.04 0.89 0.33 2dm7A19 LYS 56 H -0.00 0.48 0.30 -0.55 8.42 8.65 2dm7A19 LYS 56 HA 0.04 0.18 0.97 -0.75 4.32 4.76 2dm7A19 LYS 56 HB2 0.01 -0.01 -0.11 -0.04 1.87 1.71 2dm7A19 LYS 56 HB3 0.03 -0.01 -0.03 -0.04 1.79 1.73 2dm7A19 LYS 56 HG2 0.03 0.04 0.03 -0.04 1.46 1.52 2dm7A19 LYS 56 HG3 0.02 0.02 0.07 -0.04 1.46 1.53 2dm7A19 LYS 56 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.59 2dm7A19 LYS 56 HD3 0.02 0.00 -0.09 -0.04 1.68 1.57 2dm7A19 LYS 56 HE2 0.02 0.04 0.01 -0.04 2.99 3.01 2dm7A19 LYS 56 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2dm7A19 GLN 57 H 0.05 0.20 0.17 -0.55 8.47 8.34 2dm7A19 GLN 57 HA 0.08 0.17 1.01 -0.75 4.36 4.87 2dm7A19 GLN 57 HB2 0.07 0.01 -0.06 -0.04 2.15 2.13 2dm7A19 GLN 57 HB3 0.04 -0.01 0.10 -0.04 2.02 2.12 2dm7A19 GLN 57 HG2 0.02 -0.05 -0.23 -0.04 2.40 2.11 2dm7A19 GLN 57 HG3 0.04 0.02 -0.14 -0.04 2.39 2.26 2dm7A19 GLN 57 HE21 -0.00 -0.01 -0.11 -0.04 6.97 6.80 2dm7A19 GLN 57 HE22 -0.01 0.23 -0.23 -0.04 7.69 7.64 2dm7A19 ASP 58 H 0.05 0.60 0.13 -0.55 8.40 8.63 2dm7A19 ASP 58 HA 0.02 0.12 0.93 -0.75 4.63 4.95 2dm7A19 ASP 58 HB2 0.03 -0.03 -0.12 -0.04 2.71 2.56 2dm7A19 ASP 58 HB3 0.03 0.01 0.19 -0.04 2.70 2.89 2dm7A19 GLY 59 H 0.01 0.19 0.01 -0.55 8.43 8.10 2dm7A19 GLY 59 HA2 0.00 0.05 0.35 -0.51 4.01 3.90 2dm7A19 GLY 59 HA3 0.00 0.02 0.38 -0.51 4.01 3.90 2dm7A19 THR 60 H 0.00 0.16 0.22 -0.55 8.28 8.12 2dm7A19 THR 60 HA -0.03 0.14 0.66 -0.75 4.39 4.42 2dm7A19 THR 60 HB -0.02 0.13 0.13 -0.04 4.32 4.52 2dm7A19 THR 60 HG23 -0.02 -0.03 -0.19 -0.04 1.22 0.94 2dm7A19 ARG 61 H 0.02 0.51 -0.37 -0.55 8.46 8.06 2dm7A19 ARG 61 HA 0.04 0.28 0.90 -0.75 4.34 4.81 2dm7A19 ARG 61 HB2 0.03 0.01 0.06 -0.04 1.90 1.96 2dm7A19 ARG 61 HB3 0.05 -0.03 -0.03 -0.04 1.80 1.75 2dm7A19 ARG 61 HG2 0.05 0.02 -0.01 -0.04 1.67 1.69 2dm7A19 ARG 61 HG3 0.03 0.17 -0.12 -0.04 1.67 1.70 2dm7A19 ARG 61 HD2 0.02 -0.05 -0.09 -0.04 3.22 3.06 2dm7A19 ARG 61 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.13 2dm7A19 CYS 62 H 0.10 0.47 0.18 -0.55 8.50 8.71 2dm7A19 CYS 62 HA 0.15 0.18 1.11 -0.75 4.58 5.26 2dm7A19 CYS 62 HB2 0.16 -0.02 -0.01 -0.04 2.97 3.05 2dm7A19 CYS 62 HB3 0.40 0.05 -0.06 -0.04 2.97 3.32 2dm7A19 GLU 63 H 0.17 0.58 0.36 -0.55 8.60 9.16 2dm7A19 GLU 63 HA 0.17 0.40 1.18 -0.75 4.29 5.29 2dm7A19 GLU 63 HB2 0.05 0.00 -0.03 -0.04 2.09 2.08 2dm7A19 GLU 63 HB3 0.03 -0.07 0.09 -0.04 1.99 2.00 2dm7A19 GLU 63 HG2 -0.07 0.08 0.06 -0.04 2.34 2.36 2dm7A19 GLU 63 HG3 -0.02 -0.04 -0.10 -0.04 2.34 2.14 2dm7A19 LEU 64 H -0.23 0.58 0.33 -0.55 8.37 8.50 2dm7A19 LEU 64 HA -0.64 0.13 1.04 -0.75 4.35 4.12 2dm7A19 LEU 64 HB2 -3.53 0.00 -0.16 -0.04 1.64 -2.08 2dm7A19 LEU 64 HB3 -1.38 -0.02 0.09 -0.04 1.64 0.29 2dm7A19 LEU 64 HG -0.60 0.03 -0.43 -0.04 1.64 0.59 2dm7A19 LEU 64 HD13 -0.77 0.00 -0.20 -0.04 0.93 -0.08 2dm7A19 LEU 64 HD23 -0.43 -0.01 -0.15 -0.04 0.89 0.27 2dm7A19 GLN 65 H -0.33 0.74 0.35 -0.55 8.47 8.67 2dm7A19 GLN 65 HA -0.28 0.40 1.09 -0.75 4.36 4.82 2dm7A19 GLN 65 HB2 -0.23 0.16 0.20 -0.04 2.15 2.23 2dm7A19 GLN 65 HB3 -0.43 -0.06 -0.03 -0.04 2.02 1.46 2dm7A19 GLN 65 HG2 -0.13 0.01 -0.14 -0.04 2.40 2.09 2dm7A19 GLN 65 HG3 -0.13 -0.06 -0.19 -0.04 2.39 1.96 2dm7A19 GLN 65 HE21 -0.03 -0.00 -0.10 -0.04 6.97 6.79 2dm7A19 GLN 65 HE22 0.00 -0.01 -0.08 -0.04 7.69 7.57 2dm7A19 ILE 66 H -0.29 0.56 0.25 -0.55 8.25 8.22 2dm7A19 ILE 66 HA -0.36 0.17 0.93 -0.75 4.18 4.17 2dm7A19 ILE 66 HB -0.20 -0.15 0.19 -0.04 1.89 1.69 2dm7A19 ILE 66 HG12 0.00 0.01 -0.13 -0.04 1.49 1.33 2dm7A19 ILE 66 HG13 -0.30 -0.01 -0.24 -0.04 1.21 0.62 2dm7A19 ILE 66 HG23 -0.23 0.02 -0.16 -0.04 0.93 0.52 2dm7A19 ILE 66 HD13 -0.60 -0.01 -0.07 -0.04 0.88 0.16 2dm7A19 HIS 67 H -0.39 0.58 0.29 -0.55 8.41 8.34 2dm7A19 HIS 67 HA -0.10 0.03 0.60 -0.75 4.63 4.41 2dm7A19 HIS 67 HB2 -0.12 0.05 0.19 -0.04 3.26 3.34 2dm7A19 HIS 67 HB3 -0.08 -0.05 0.09 -0.04 3.20 3.12 2dm7A19 HIS 67 HD2 -0.07 0.17 0.05 -0.04 6.97 7.07 2dm7A19 HIS 67 HE1 -0.05 -0.03 -0.07 -0.04 7.75 7.55 2dm7A19 ASP 68 H 0.04 0.20 0.20 -0.55 8.40 8.28 2dm7A19 ASP 68 HA -0.01 0.09 0.48 -0.75 4.63 4.44 2dm7A19 ASP 68 HB2 -0.04 0.14 -0.23 -0.04 2.71 2.54 2dm7A19 ASP 68 HB3 -0.03 -0.04 0.28 -0.04 2.70 2.87 2dm7A19 LEU 69 H -0.02 0.66 -0.11 -0.55 8.37 8.35 2dm7A19 LEU 69 HA -0.03 0.06 0.21 -0.75 4.35 3.84 2dm7A19 LEU 69 HB2 -0.02 0.16 -0.23 -0.04 1.64 1.51 2dm7A19 LEU 69 HB3 -0.01 -0.12 -0.23 -0.04 1.64 1.24 2dm7A19 LEU 69 HG -0.06 0.22 -0.04 -0.04 1.64 1.72 2dm7A19 LEU 69 HD13 -0.03 -0.01 -0.45 -0.04 0.93 0.39 2dm7A19 LEU 69 HD23 -0.04 -0.04 -0.09 -0.04 0.89 0.68 2dm7A19 SER 70 H 0.02 0.24 0.08 -0.55 8.46 8.25 2dm7A19 SER 70 HA 0.01 0.02 0.54 -0.75 4.49 4.31 2dm7A19 SER 70 HB2 0.02 -0.09 0.07 -0.04 3.95 3.91 2dm7A19 SER 70 HB3 0.01 0.28 -0.01 -0.04 3.93 4.17 2dm7A19 VAL 71 H 0.02 0.19 0.10 -0.55 8.24 7.99 2dm7A19 VAL 71 HA 0.03 0.09 0.29 -0.75 4.13 3.78 2dm7A19 VAL 71 HB 0.02 0.11 0.04 -0.04 2.12 2.25 2dm7A19 VAL 71 HG13 0.02 0.01 0.00 -0.04 0.97 0.96 2dm7A19 VAL 71 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 2dm7A19 ALA 72 H 0.02 -0.05 -0.55 -0.55 8.40 7.28 2dm7A19 ALA 72 HA 0.02 0.13 0.40 -0.75 4.34 4.14 2dm7A19 ALA 72 HB3 0.02 -0.00 -0.00 -0.04 1.41 1.39 2dm7A19 ASP 73 H 0.05 0.20 -0.13 -0.55 8.40 7.97 2dm7A19 ASP 73 HA 0.09 0.05 0.33 -0.75 4.63 4.35 2dm7A19 ASP 73 HB2 0.08 -0.02 0.14 -0.04 2.71 2.88 2dm7A19 ASP 73 HB3 0.22 -0.03 -0.08 -0.04 2.70 2.77 2dm7A19 ALA 74 H 0.07 0.17 -0.41 -0.55 8.40 7.68 2dm7A19 ALA 74 HA 0.13 -0.10 0.20 -0.75 4.34 3.81 2dm7A19 ALA 74 HB3 0.05 -0.02 0.12 -0.04 1.41 1.52 2dm7A19 GLY 75 H 0.17 -0.02 0.21 -0.55 8.43 8.25 2dm7A19 GLY 75 HA2 0.02 0.10 0.59 -0.51 4.01 4.21 2dm7A19 GLY 75 HA3 -0.02 0.04 0.41 -0.51 4.01 3.93 2dm7A19 GLU 76 H -0.10 0.29 0.11 -0.55 8.60 8.35 2dm7A19 GLU 76 HA 0.08 0.08 0.85 -0.75 4.29 4.55 2dm7A19 GLU 76 HB2 0.00 0.04 -0.15 -0.04 2.09 1.94 2dm7A19 GLU 76 HB3 -0.03 0.02 0.08 -0.04 1.99 2.02 2dm7A19 GLU 76 HG2 0.02 -0.01 -0.40 -0.04 2.34 1.91 2dm7A19 GLU 76 HG3 0.02 -0.03 -0.16 -0.04 2.34 2.13 2dm7A19 TYR 77 H 0.29 0.39 0.09 -0.55 8.29 8.51 2dm7A19 TYR 77 HA 0.08 0.30 0.99 -0.75 4.56 5.17 2dm7A19 TYR 77 HB2 0.14 0.04 0.17 -0.04 3.06 3.37 2dm7A19 TYR 77 HB3 0.26 0.01 -0.02 -0.04 2.98 3.19 2dm7A19 TYR 77 HD2 0.11 -0.02 -0.10 -0.04 7.15 7.10 2dm7A19 TYR 77 HE2 0.12 -0.01 -0.12 -0.04 6.85 6.80 2dm7A19 SER 78 H 0.07 0.52 0.36 -0.55 8.46 8.86 2dm7A19 SER 78 HA -0.03 0.23 1.09 -0.75 4.49 5.03 2dm7A19 SER 78 HB2 -0.02 -0.03 0.05 -0.04 3.95 3.91 2dm7A19 SER 78 HB3 -0.07 0.07 0.10 -0.04 3.93 4.00 2dm7A19 CYS 79 H -0.21 0.54 0.31 -0.55 8.50 8.59 2dm7A19 CYS 79 HA -0.23 0.28 0.98 -0.75 4.58 4.86 2dm7A19 CYS 79 HB2 -0.60 0.00 -0.22 -0.04 2.97 2.11 2dm7A19 CYS 79 HB3 -0.30 -0.07 0.01 -0.04 2.97 2.57 2dm7A19 MET 80 H -0.08 0.58 0.24 -0.55 8.47 8.67 2dm7A19 MET 80 HA 0.07 0.19 0.90 -0.75 4.52 4.92 2dm7A19 MET 80 HB2 -0.01 -0.01 0.13 -0.04 2.15 2.22 2dm7A19 MET 80 HB3 0.01 0.08 -0.05 -0.04 2.03 2.02 2dm7A19 MET 80 HG2 -0.02 0.01 -0.11 -0.04 2.63 2.47 2dm7A19 MET 80 HG3 -0.03 -0.01 -0.06 -0.04 2.56 2.42 2dm7A19 MET 80 HE3 -0.02 -0.00 -0.07 -0.04 2.10 1.97 2dm7A19 CYS 81 H 0.19 0.55 0.03 -0.55 8.50 8.72 2dm7A19 CYS 81 HA -0.08 0.21 0.90 -0.75 4.58 4.86 2dm7A19 CYS 81 HB2 -0.43 -0.03 -0.25 -0.04 2.97 2.22 2dm7A19 CYS 81 HB3 -0.46 -0.08 0.03 -0.04 2.97 2.41 2dm7A19 GLY 82 H -0.03 0.22 -0.00 -0.55 8.43 8.07 2dm7A19 GLY 82 HA2 -0.02 0.02 0.41 -0.51 4.01 3.90 2dm7A19 GLY 82 HA3 -0.04 0.02 0.55 -0.51 4.01 4.03 2dm7A19 GLN 83 H -0.01 0.32 0.35 -0.55 8.47 8.59 2dm7A19 GLN 83 HA 0.00 0.19 0.93 -0.75 4.36 4.73 2dm7A19 GLN 83 HB2 0.00 -0.02 0.10 -0.04 2.15 2.19 2dm7A19 GLN 83 HB3 0.01 -0.01 -0.02 -0.04 2.02 1.96 2dm7A19 GLN 83 HG2 -0.01 0.02 -0.29 -0.04 2.40 2.09 2dm7A19 GLN 83 HG3 -0.00 -0.01 -0.03 -0.04 2.39 2.30 2dm7A19 GLN 83 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 2dm7A19 GLN 83 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 2dm7A19 GLU 84 H 0.04 0.08 0.23 -0.55 8.60 8.41 2dm7A19 GLU 84 HA 0.05 0.12 0.52 -0.75 4.29 4.22 2dm7A19 GLU 84 HB2 0.13 0.03 0.29 -0.04 2.09 2.50 2dm7A19 GLU 84 HB3 0.24 -0.03 0.21 -0.04 1.99 2.37 2dm7A19 GLU 84 HG2 0.04 0.00 0.06 -0.04 2.34 2.40 2dm7A19 GLU 84 HG3 0.06 -0.00 0.10 -0.04 2.34 2.47 2dm7A19 ARG 85 H 0.03 0.23 0.26 -0.55 8.46 8.43 2dm7A19 ARG 85 HA -0.02 0.24 0.70 -0.75 4.34 4.51 2dm7A19 ARG 85 HB2 -0.01 0.15 -0.22 -0.04 1.90 1.78 2dm7A19 ARG 85 HB3 -0.06 -0.04 -0.09 -0.04 1.80 1.57 2dm7A19 ARG 85 HG2 -0.16 0.03 -0.02 -0.04 1.67 1.48 2dm7A19 ARG 85 HG3 -0.08 -0.01 -0.36 -0.04 1.67 1.18 2dm7A19 ARG 85 HD2 -0.06 -0.03 -0.13 -0.04 3.22 2.96 2dm7A19 ARG 85 HD3 -0.04 0.03 -0.12 -0.04 3.22 3.05 2dm7A19 THR 86 H -0.51 0.46 0.34 -0.55 8.28 8.03 2dm7A19 THR 86 HA -0.31 0.21 0.94 -0.75 4.39 4.47 2dm7A19 THR 86 HB -1.02 0.04 -0.07 -0.04 4.32 3.23 2dm7A19 THR 86 HG23 -0.93 -0.02 0.00 -0.04 1.22 0.22 2dm7A19 SER 87 H -0.14 0.22 0.23 -0.55 8.46 8.21 2dm7A19 SER 87 HA -0.04 0.27 0.83 -0.75 4.49 4.79 2dm7A19 SER 87 HB2 -0.04 0.00 -0.03 -0.04 3.95 3.84 2dm7A19 SER 87 HB3 -0.02 0.02 -0.11 -0.04 3.93 3.77 2dm7A19 ALA 88 H 0.07 0.52 0.07 -0.55 8.40 8.52 2dm7A19 ALA 88 HA 0.03 0.14 0.80 -0.75 4.34 4.55 2dm7A19 ALA 88 HB3 0.07 0.04 -0.18 -0.04 1.41 1.31 2dm7A19 THR 89 H 0.04 0.15 0.07 -0.55 8.28 7.99 2dm7A19 THR 89 HA 0.09 0.13 0.70 -0.75 4.39 4.56 2dm7A19 THR 89 HB 0.04 -0.05 0.11 -0.04 4.32 4.38 2dm7A19 THR 89 HG23 0.04 0.04 -0.08 -0.04 1.22 1.19 2dm7A19 LEU 90 H 0.18 0.29 0.26 -0.55 8.37 8.54 2dm7A19 LEU 90 HA 0.06 0.12 0.65 -0.75 4.35 4.42 2dm7A19 LEU 90 HB2 0.08 0.03 0.04 -0.04 1.64 1.74 2dm7A19 LEU 90 HB3 0.28 -0.13 0.07 -0.04 1.64 1.82 2dm7A19 LEU 90 HG 0.05 0.03 -0.37 -0.04 1.64 1.30 2dm7A19 LEU 90 HD13 -0.07 0.00 0.06 -0.04 0.93 0.88 2dm7A19 LEU 90 HD23 0.00 -0.02 -0.20 -0.04 0.89 0.63 2dm7A19 THR 91 H 0.03 0.30 0.14 -0.55 8.28 8.20 2dm7A19 THR 91 HA 0.04 0.19 0.91 -0.75 4.39 4.77 2dm7A19 THR 91 HB 0.02 -0.06 0.06 -0.04 4.32 4.30 2dm7A19 THR 91 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 2dm7A19 VAL 92 H 0.03 0.26 0.12 -0.55 8.24 8.09 2dm7A19 VAL 92 HA 0.01 0.42 0.97 -0.75 4.13 4.79 2dm7A19 VAL 92 HB 0.03 0.04 0.02 -0.04 2.12 2.17 2dm7A19 VAL 92 HG13 0.02 -0.04 -0.59 -0.04 0.97 0.31 2dm7A19 VAL 92 HG23 0.04 -0.01 -0.38 -0.04 0.95 0.56 2dm7A19 ARG 93 H 0.01 0.64 0.15 -0.55 8.46 8.70 2dm7A19 ARG 93 HA 0.01 0.11 0.75 -0.75 4.34 4.46 2dm7A19 ARG 93 HB2 0.01 -0.03 -0.05 -0.04 1.90 1.79 2dm7A19 ARG 93 HB3 0.01 0.10 -0.06 -0.04 1.80 1.80 2dm7A19 ARG 93 HG2 0.01 0.03 -0.04 -0.04 1.67 1.62 2dm7A19 ARG 93 HG3 0.01 -0.03 -0.22 -0.04 1.67 1.40 2dm7A19 ARG 93 HD2 0.00 0.02 -0.17 -0.04 3.22 3.04 2dm7A19 ARG 93 HD3 0.00 -0.00 -0.08 -0.04 3.22 3.10 2dm7A19 ALA 94 H 0.01 0.18 0.18 -0.55 8.40 8.22 2dm7A19 ALA 94 HA 0.01 -0.10 0.42 -0.75 4.34 3.92 2dm7A19 ALA 94 HB3 0.01 0.04 0.11 -0.04 1.41 1.54 2dm7A19 LEU 95 H 0.02 -0.01 0.19 -0.55 8.37 8.02 2dm7A19 LEU 95 HA 0.03 0.09 0.39 -0.75 4.35 4.10 2dm7A19 LEU 95 HB2 0.02 -0.06 0.06 -0.04 1.64 1.62 2dm7A19 LEU 95 HB3 0.03 0.14 -0.00 -0.04 1.64 1.77 2dm7A19 LEU 95 HG 0.02 -0.12 0.08 -0.04 1.64 1.57 2dm7A19 LEU 95 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 2dm7A19 LEU 95 HD23 0.02 0.02 0.04 -0.04 0.89 0.94 2dm7A19 PRO 96 HA 0.02 0.03 0.47 -0.51 4.44 4.45 2dm7A19 PRO 96 HB2 0.04 0.17 -0.03 -0.04 2.28 2.42 2dm7A19 PRO 96 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2dm7A19 PRO 96 HG2 0.14 0.02 0.05 -0.04 2.03 2.20 2dm7A19 PRO 96 HG3 0.12 0.03 0.07 -0.04 2.03 2.21 2dm7A19 PRO 96 HD2 0.06 0.06 0.18 -0.04 3.68 3.94 2dm7A19 PRO 96 HD3 0.05 0.14 0.18 -0.04 3.65 3.97 2dm7A19 ALA 97 H 0.02 0.15 0.21 -0.55 8.40 8.23 2dm7A19 ALA 97 HA 0.02 0.04 0.32 -0.75 4.34 3.97 2dm7A19 ALA 97 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 2dm7A19 ARG 98 H 0.02 0.08 -0.20 -0.55 8.46 7.80 2dm7A19 ARG 98 HA 0.07 0.20 0.85 -0.75 4.34 4.70 2dm7A19 ARG 98 HB2 0.02 0.03 -0.12 -0.04 1.90 1.79 2dm7A19 ARG 98 HB3 0.01 -0.04 -0.04 -0.04 1.80 1.69 2dm7A19 ARG 98 HG2 0.03 0.02 -0.27 -0.04 1.67 1.41 2dm7A19 ARG 98 HG3 0.05 -0.02 0.10 -0.04 1.67 1.76 2dm7A19 ARG 98 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.16 2dm7A19 ARG 98 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.10 2dm7A19 PHE 99 H 0.16 0.18 0.13 -0.55 8.34 8.25 2dm7A19 PHE 99 HA -0.00 0.17 0.92 -0.75 4.62 4.95 2dm7A19 PHE 99 HB2 -0.00 0.04 -0.04 -0.04 3.15 3.11 2dm7A19 PHE 99 HB3 -0.00 -0.01 -0.02 -0.04 3.06 2.99 2dm7A19 PHE 99 HD2 -0.00 0.04 -0.26 -0.04 7.28 7.02 2dm7A19 PHE 99 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.36 2dm7A19 PHE 99 HZ -0.00 -0.01 0.00 -0.04 7.32 7.27 2dm7A19 THR 100 H -0.57 0.15 0.11 -0.55 8.28 7.41 2dm7A19 THR 100 HA -0.02 0.02 0.41 -0.75 4.39 4.04 2dm7A19 THR 100 HB -0.05 0.08 0.09 -0.04 4.32 4.40 2dm7A19 THR 100 HG23 -0.14 -0.00 0.05 -0.04 1.22 1.09 2dm7A19 GLU 101 H 0.08 0.15 0.37 -0.55 8.60 8.65 2dm7A19 GLU 101 HA 0.14 0.12 0.56 -0.75 4.29 4.34 2dm7A19 GLU 101 HB2 0.05 -0.07 0.16 -0.04 2.09 2.19 2dm7A19 GLU 101 HB3 0.09 0.06 0.13 -0.04 1.99 2.23 2dm7A19 GLU 101 HG2 0.04 -0.01 -0.25 -0.04 2.34 2.07 2dm7A19 GLU 101 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.30 2dm7A19 GLY 102 H 0.04 0.21 0.16 -0.55 8.43 8.30 2dm7A19 GLY 102 HA2 0.02 0.05 0.47 -0.51 4.01 4.04 2dm7A19 GLY 102 HA3 0.03 0.09 0.27 -0.51 4.01 3.89 2dm7A19 SER 103 H 0.01 0.21 0.13 -0.55 8.46 8.27 2dm7A19 SER 103 HA 0.01 0.16 0.98 -0.75 4.49 4.89 2dm7A19 SER 103 HB2 0.01 0.02 -0.00 -0.04 3.95 3.93 2dm7A19 SER 103 HB3 0.01 0.01 -0.03 -0.04 3.93 3.88 2dm7A19 GLY 104 H 0.01 0.18 0.02 -0.55 8.43 8.09 2dm7A19 GLY 104 HA2 0.01 0.24 0.97 -0.51 4.01 4.71 2dm7A19 GLY 104 HA3 0.01 -0.01 0.32 -0.51 4.01 3.82 2dm7A19 PRO 105 HA 0.00 0.03 0.45 -0.51 4.44 4.41 2dm7A19 PRO 105 HB2 0.00 0.07 -0.03 -0.04 2.28 2.29 2dm7A19 PRO 105 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 2dm7A19 PRO 105 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 2dm7A19 PRO 105 HG3 0.00 0.03 0.02 -0.04 2.03 2.04 2dm7A19 PRO 105 HD2 0.00 0.16 0.17 -0.04 3.68 3.97 2dm7A19 PRO 105 HD3 0.00 0.07 -0.23 -0.04 3.65 3.45 2dm7A19 SER 106 H 0.00 0.14 0.19 -0.55 8.46 8.24 2dm7A19 SER 106 HA 0.00 0.20 0.85 -0.75 4.49 4.79 2dm7A19 SER 106 HB2 0.00 0.07 -0.09 -0.04 3.95 3.89 2dm7A19 SER 106 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 2dm7A19 SER 107 H 0.00 0.14 0.15 -0.55 8.46 8.21 2dm7A19 SER 107 HA 0.00 0.11 0.67 -0.75 4.49 4.52 2dm7A19 SER 107 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 2dm7A19 SER 107 HB3 0.00 0.02 0.11 -0.04 3.93 4.01 2dm7A19 GLY 108 H 0.00 0.14 0.08 -0.55 8.43 8.11 2dm7A19 GLY 108 HA2 -0.00 0.04 0.18 -0.51 4.01 3.71 2dm7A19 GLY 108 HA3 -0.00 0.26 0.74 -0.51 4.01 4.51