============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 10 0.900 -2.698 -6.257 8.993 -99.200 -91.000 PHE 12 1.000 -5.577 -9.012 6.933 -99.200 -91.000 PHE 17 1.000 -10.253 -7.752 4.426 -99.200 -91.000 HIS 20 0.900 -1.312 -17.434 12.058 -99.200 -91.000 PHE 24 1.000 5.192 -7.494 5.824 -99.200 -91.000 PHE 35 1.000 1.808 -13.953 5.523 -99.200 -91.000 TRP 47 1.040 2.031 -0.549 0.458 -99.200 -91.000 TRP6 47 1.020 3.838 -1.235 1.811 -99.200 -91.000 TYR 50 0.840 8.209 -6.671 -6.513 -99.200 -91.000 PHE 55 1.000 12.666 -5.683 -3.428 -99.200 -91.000 TYR 60 0.840 1.447 -10.375 -10.019 -99.200 -91.000 HIS 66 0.900 -12.590 -2.266 1.561 -99.200 -91.000 TYR 67 0.840 -6.936 -4.667 -3.313 -99.200 -91.000 PHE 81 1.000 0.694 -11.506 -2.266 -99.200 -91.000 PHE 86 1.000 4.712 3.812 1.165 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dadA14 GLY 1 HA2 0.00 -0.02 0.17 -0.51 4.01 3.65 2dadA14 GLY 1 HA3 0.01 -0.03 0.10 -0.51 4.01 3.58 2dadA14 SER 2 H -0.00 0.15 -0.03 -0.55 8.46 8.03 2dadA14 SER 2 HA -0.00 0.04 0.24 -0.75 4.49 4.01 2dadA14 SER 2 HB2 -0.00 -0.08 -0.23 -0.04 3.95 3.59 2dadA14 SER 2 HB3 -0.00 0.11 0.14 -0.04 3.93 4.14 2dadA14 SER 3 H 0.01 0.18 -0.27 -0.55 8.46 7.83 2dadA14 SER 3 HA 0.01 0.18 0.82 -0.75 4.49 4.74 2dadA14 SER 3 HB2 0.02 -0.03 -0.09 -0.04 3.95 3.81 2dadA14 SER 3 HB3 0.02 -0.22 0.09 -0.04 3.93 3.78 2dadA14 GLY 4 H 0.01 0.10 0.11 -0.55 8.43 8.11 2dadA14 GLY 4 HA2 0.02 0.13 0.41 -0.51 4.01 4.06 2dadA14 GLY 4 HA3 0.02 -0.02 0.29 -0.51 4.01 3.79 2dadA14 SER 5 H 0.03 -0.03 -0.04 -0.55 8.46 7.87 2dadA14 SER 5 HA 0.05 0.08 0.47 -0.75 4.49 4.35 2dadA14 SER 5 HB2 0.04 -0.03 0.09 -0.04 3.95 4.01 2dadA14 SER 5 HB3 0.05 0.02 0.03 -0.04 3.93 3.98 2dadA14 SER 6 H 0.04 -0.10 -0.15 -0.55 8.46 7.70 2dadA14 SER 6 HA 0.07 0.02 0.45 -0.75 4.49 4.28 2dadA14 SER 6 HB2 0.02 -0.09 -0.06 -0.04 3.95 3.77 2dadA14 SER 6 HB3 0.00 0.09 0.06 -0.04 3.93 4.04 2dadA14 GLY 7 H -0.13 -0.01 0.24 -0.55 8.43 7.99 2dadA14 GLY 7 HA2 0.10 0.29 1.06 -0.51 4.01 4.95 2dadA14 GLY 7 HA3 -0.57 -0.01 0.44 -0.51 4.01 3.35 2dadA14 GLN 8 H 0.14 0.59 0.29 -0.55 8.47 8.94 2dadA14 GLN 8 HA -0.03 0.15 0.69 -0.75 4.36 4.42 2dadA14 GLN 8 HB2 -0.02 -0.05 -0.13 -0.04 2.15 1.91 2dadA14 GLN 8 HB3 -0.02 0.07 0.04 -0.04 2.02 2.06 2dadA14 GLN 8 HG2 -0.10 -0.03 -0.15 -0.04 2.40 2.08 2dadA14 GLN 8 HG3 -0.03 -0.11 -0.08 -0.04 2.39 2.13 2dadA14 GLN 8 HE21 0.01 -0.08 -0.18 -0.04 6.97 6.68 2dadA14 GLN 8 HE22 0.20 0.02 -0.26 -0.04 7.69 7.61 2dadA14 ILE 9 H -0.71 0.37 0.15 -0.55 8.25 7.51 2dadA14 ILE 9 HA -0.46 0.30 1.07 -0.75 4.18 4.34 2dadA14 ILE 9 HB -2.68 0.01 -0.10 -0.04 1.89 -0.92 2dadA14 ILE 9 HG12 -0.18 -0.03 -0.31 -0.04 1.49 0.92 2dadA14 ILE 9 HG13 -0.30 0.03 -0.15 -0.04 1.21 0.75 2dadA14 ILE 9 HG23 -0.77 -0.05 0.01 -0.04 0.93 0.08 2dadA14 ILE 9 HD13 -0.10 -0.01 -0.19 -0.04 0.88 0.53 2dadA14 HIS 10 H 0.02 0.65 0.27 -0.55 8.41 8.80 2dadA14 HIS 10 HA -0.13 0.29 1.25 -0.75 4.63 5.29 2dadA14 HIS 10 HB2 -0.04 -0.02 -0.07 -0.04 3.26 3.09 2dadA14 HIS 10 HB3 0.20 -0.06 0.14 -0.04 3.20 3.44 2dadA14 HIS 10 HD2 -1.92 0.06 -0.29 -0.04 6.97 4.77 2dadA14 HIS 10 HE1 -0.11 -0.04 -0.17 -0.04 7.75 7.39 2dadA14 LEU 11 H -0.08 0.45 0.24 -0.55 8.37 8.43 2dadA14 LEU 11 HA 0.35 0.13 0.92 -0.75 4.35 5.00 2dadA14 LEU 11 HB2 0.47 -0.06 0.02 -0.04 1.64 2.03 2dadA14 LEU 11 HB3 0.35 0.08 -0.05 -0.04 1.64 1.98 2dadA14 LEU 11 HG 0.27 0.02 -0.16 -0.04 1.64 1.72 2dadA14 LEU 11 HD13 0.30 0.02 -0.14 -0.04 0.93 1.08 2dadA14 LEU 11 HD23 0.17 -0.05 -0.34 -0.04 0.89 0.63 2dadA14 PHE 12 H 0.51 0.59 0.32 -0.55 8.34 9.20 2dadA14 PHE 12 HA 0.27 0.19 1.09 -0.75 4.62 5.42 2dadA14 PHE 12 HB2 0.21 -0.05 0.12 -0.04 3.15 3.38 2dadA14 PHE 12 HB3 0.18 0.21 -0.03 -0.04 3.06 3.38 2dadA14 PHE 12 HD2 0.27 0.11 -0.34 -0.04 7.28 7.28 2dadA14 PHE 12 HE2 0.10 0.04 -0.19 -0.04 7.38 7.28 2dadA14 PHE 12 HZ -0.48 -0.03 -0.14 -0.04 7.32 6.62 2dadA14 SER 13 H 0.34 0.61 0.24 -0.55 8.46 9.11 2dadA14 SER 13 HA 0.32 0.30 0.40 -0.75 4.49 4.75 2dadA14 SER 13 HB2 0.28 0.02 0.16 -0.04 3.95 4.37 2dadA14 SER 13 HB3 0.18 -0.14 0.10 -0.04 3.93 4.03 2dadA14 GLU 14 H 0.19 0.32 -0.16 -0.55 8.60 8.41 2dadA14 GLU 14 HA 0.05 0.13 0.76 -0.75 4.29 4.47 2dadA14 GLU 14 HB2 0.07 0.09 -0.70 -0.04 2.09 1.51 2dadA14 GLU 14 HB3 0.02 0.07 -0.08 -0.04 1.99 1.96 2dadA14 GLU 14 HG2 0.05 -0.08 -0.16 -0.04 2.34 2.11 2dadA14 GLU 14 HG3 0.01 -0.08 -0.09 -0.04 2.34 2.13 2dadA14 PRO 15 HA -0.08 0.11 0.37 -0.51 4.44 4.32 2dadA14 PRO 15 HB2 -0.10 0.06 0.04 -0.04 2.28 2.24 2dadA14 PRO 15 HB3 -0.05 -0.01 0.14 -0.04 2.02 2.06 2dadA14 PRO 15 HG2 -0.04 0.03 0.02 -0.04 2.03 2.00 2dadA14 PRO 15 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 2dadA14 PRO 15 HD2 -0.00 0.06 0.18 -0.04 3.68 3.88 2dadA14 PRO 15 HD3 -0.00 0.16 0.21 -0.04 3.65 3.98 2dadA14 GLN 16 H -0.36 0.71 0.33 -0.55 8.47 8.61 2dadA14 GLN 16 HA -0.67 -0.01 0.37 -0.75 4.36 3.29 2dadA14 GLN 16 HB2 -0.13 0.22 -0.09 -0.04 2.15 2.11 2dadA14 GLN 16 HB3 -0.15 -0.01 0.17 -0.04 2.02 2.00 2dadA14 GLN 16 HG2 -0.10 -0.01 -0.04 -0.04 2.40 2.21 2dadA14 GLN 16 HG3 -0.20 -0.01 0.03 -0.04 2.39 2.17 2dadA14 GLN 16 HE21 -0.08 0.08 -0.22 -0.04 6.97 6.71 2dadA14 GLN 16 HE22 -0.07 -0.03 -0.12 -0.04 7.69 7.43 2dadA14 PHE 17 H -0.66 0.08 -0.19 -0.55 8.34 7.02 2dadA14 PHE 17 HA -0.96 0.07 0.16 -0.75 4.62 3.12 2dadA14 PHE 17 HB2 -0.38 0.10 0.06 -0.04 3.15 2.89 2dadA14 PHE 17 HB3 -1.34 -0.01 0.01 -0.04 3.06 1.68 2dadA14 PHE 17 HD2 -0.53 0.08 -0.24 -0.04 7.28 6.55 2dadA14 PHE 17 HE2 -0.09 0.13 -0.17 -0.04 7.38 7.21 2dadA14 PHE 17 HZ -0.10 -0.03 -0.41 -0.04 7.32 6.74 2dadA14 GLN 18 H 0.00 0.22 -0.58 -0.55 8.47 7.57 2dadA14 GLN 18 HA 0.09 0.20 0.80 -0.75 4.36 4.70 2dadA14 GLN 18 HB2 0.00 0.09 -0.14 -0.04 2.15 2.06 2dadA14 GLN 18 HB3 0.02 -0.21 0.07 -0.04 2.02 1.86 2dadA14 GLN 18 HG2 0.01 0.01 -0.12 -0.04 2.40 2.26 2dadA14 GLN 18 HG3 -0.05 0.19 -0.26 -0.04 2.39 2.23 2dadA14 GLN 18 HE21 -0.02 0.06 -0.02 -0.04 6.97 6.95 2dadA14 GLN 18 HE22 -0.02 -0.07 -0.02 -0.04 7.69 7.53 2dadA14 GLY 19 H 0.03 0.08 0.08 -0.55 8.43 8.08 2dadA14 GLY 19 HA2 -0.06 0.01 0.31 -0.51 4.01 3.76 2dadA14 GLY 19 HA3 0.01 -0.02 0.41 -0.51 4.01 3.90 2dadA14 HIS 20 H -0.06 0.04 0.18 -0.55 8.41 8.02 2dadA14 HIS 20 HA -0.03 0.06 0.48 -0.75 4.63 4.38 2dadA14 HIS 20 HB2 -0.06 -0.05 0.17 -0.04 3.26 3.29 2dadA14 HIS 20 HB3 -0.24 0.07 0.01 -0.04 3.20 3.00 2dadA14 HIS 20 HD2 -0.03 0.01 0.04 -0.04 6.97 6.94 2dadA14 HIS 20 HE1 -0.03 0.01 0.00 -0.04 7.75 7.68 2dadA14 SER 21 H 0.01 0.16 0.24 -0.55 8.46 8.33 2dadA14 SER 21 HA -0.19 0.25 1.06 -0.75 4.49 4.85 2dadA14 SER 21 HB2 -0.67 0.08 0.00 -0.04 3.95 3.32 2dadA14 SER 21 HB3 0.19 0.10 -0.22 -0.04 3.93 3.95 2dadA14 GLN 22 H -0.42 0.86 0.37 -0.55 8.47 8.72 2dadA14 GLN 22 HA -0.48 0.15 0.89 -0.75 4.36 4.16 2dadA14 GLN 22 HB2 -0.01 -0.01 -0.01 -0.04 2.15 2.09 2dadA14 GLN 22 HB3 -0.52 -0.01 0.06 -0.04 2.02 1.51 2dadA14 GLN 22 HG2 -0.40 0.14 -0.06 -0.04 2.40 2.04 2dadA14 GLN 22 HG3 -0.80 -0.02 -0.34 -0.04 2.39 1.19 2dadA14 GLN 22 HE21 0.27 -0.18 0.06 -0.04 6.97 7.08 2dadA14 GLN 22 HE22 0.40 0.03 -0.04 -0.04 7.69 8.04 2dadA14 SER 23 H -0.67 0.20 0.22 -0.55 8.46 7.67 2dadA14 SER 23 HA -0.48 0.38 1.14 -0.75 4.49 4.78 2dadA14 SER 23 HB2 -0.21 -0.00 -0.05 -0.04 3.95 3.64 2dadA14 SER 23 HB3 -0.50 0.05 -0.10 -0.04 3.93 3.34 2dadA14 PHE 24 H -0.14 0.73 0.27 -0.55 8.34 8.64 2dadA14 PHE 24 HA -0.02 0.11 1.01 -0.75 4.62 4.96 2dadA14 PHE 24 HB2 -0.12 -0.04 0.12 -0.04 3.15 3.07 2dadA14 PHE 24 HB3 0.14 0.18 0.02 -0.04 3.06 3.36 2dadA14 PHE 24 HD2 -0.03 0.05 -0.11 -0.04 7.28 7.15 2dadA14 PHE 24 HE2 0.08 0.01 -0.10 -0.04 7.38 7.33 2dadA14 PHE 24 HZ 0.18 -0.08 -0.06 -0.04 7.32 7.32 2dadA14 GLU 25 H 0.06 0.16 0.12 -0.55 8.60 8.39 2dadA14 GLU 25 HA 0.08 0.13 0.60 -0.75 4.29 4.35 2dadA14 GLU 25 HB2 0.05 -0.05 0.17 -0.04 2.09 2.21 2dadA14 GLU 25 HB3 0.05 0.06 0.04 -0.04 1.99 2.10 2dadA14 GLU 25 HG2 0.00 0.01 0.09 -0.04 2.34 2.40 2dadA14 GLU 25 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 2dadA14 GLU 26 H 0.23 -0.01 -0.06 -0.55 8.60 8.22 2dadA14 GLU 26 HA 0.21 0.24 0.91 -0.75 4.29 4.90 2dadA14 GLU 26 HB2 0.14 -0.05 0.16 -0.04 2.09 2.29 2dadA14 GLU 26 HB3 0.12 0.02 0.00 -0.04 1.99 2.09 2dadA14 GLU 26 HG2 0.14 -0.09 0.04 -0.04 2.34 2.39 2dadA14 GLU 26 HG3 0.20 0.14 -0.18 -0.04 2.34 2.45 2dadA14 THR 27 H 0.16 0.11 0.14 -0.55 8.28 8.14 2dadA14 THR 27 HA 0.22 -0.06 0.31 -0.75 4.39 4.11 2dadA14 THR 27 HB 0.11 -0.01 0.09 -0.04 4.32 4.47 2dadA14 THR 27 HG23 0.18 0.03 0.03 -0.04 1.22 1.42 2dadA14 THR 28 H 0.23 0.23 0.11 -0.55 8.28 8.30 2dadA14 THR 28 HA 0.11 0.18 0.96 -0.75 4.39 4.88 2dadA14 THR 28 HB -0.19 -0.07 0.00 -0.04 4.32 4.02 2dadA14 THR 28 HG23 -0.14 -0.04 -0.13 -0.04 1.22 0.87 2dadA14 SER 29 H -0.00 0.12 0.24 -0.55 8.46 8.27 2dadA14 SER 29 HA -0.53 0.17 1.03 -0.75 4.49 4.42 2dadA14 SER 29 HB2 -0.27 -0.05 0.12 -0.04 3.95 3.71 2dadA14 SER 29 HB3 -0.02 0.05 0.02 -0.04 3.93 3.93 2dadA14 GLN 30 H -0.04 -0.01 0.24 -0.55 8.47 8.11 2dadA14 GLN 30 HA -0.07 0.42 1.03 -0.75 4.36 4.99 2dadA14 GLN 30 HB2 -0.04 -0.00 -0.03 -0.04 2.15 2.03 2dadA14 GLN 30 HB3 -0.00 -0.06 0.08 -0.04 2.02 2.00 2dadA14 GLN 30 HG2 0.03 -0.00 -0.26 -0.04 2.40 2.12 2dadA14 GLN 30 HG3 -0.00 0.02 0.11 -0.04 2.39 2.47 2dadA14 GLN 30 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.90 2dadA14 GLN 30 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.66 2dadA14 ILE 31 H -0.01 0.23 0.21 -0.55 8.25 8.13 2dadA14 ILE 31 HA 0.13 0.12 0.71 -0.75 4.18 4.38 2dadA14 ILE 31 HB 0.00 -0.01 0.04 -0.04 1.89 1.88 2dadA14 ILE 31 HG12 -0.04 0.08 -0.57 -0.04 1.49 0.92 2dadA14 ILE 31 HG13 -0.04 0.24 -0.51 -0.04 1.21 0.86 2dadA14 ILE 31 HG23 0.14 -0.06 -0.12 -0.04 0.93 0.85 2dadA14 ILE 31 HD13 -0.20 -0.03 -0.37 -0.04 0.88 0.24 2dadA14 ASP 32 H 0.35 0.19 0.10 -0.55 8.40 8.48 2dadA14 ASP 32 HA 0.11 0.02 0.38 -0.75 4.63 4.38 2dadA14 ASP 32 HB2 0.19 0.02 0.16 -0.04 2.71 3.04 2dadA14 ASP 32 HB3 0.04 0.04 0.03 -0.04 2.70 2.77 2dadA14 ASP 33 H 0.07 0.15 0.28 -0.55 8.40 8.35 2dadA14 ASP 33 HA 0.04 0.02 0.34 -0.75 4.63 4.28 2dadA14 ASP 33 HB2 0.04 0.01 0.15 -0.04 2.71 2.87 2dadA14 ASP 33 HB3 0.04 -0.05 -0.06 -0.04 2.70 2.58 2dadA14 SER 34 H 0.07 0.51 -0.48 -0.55 8.46 8.02 2dadA14 SER 34 HA -0.01 0.04 0.14 -0.75 4.49 3.91 2dadA14 SER 34 HB2 -0.02 0.02 0.03 -0.04 3.95 3.94 2dadA14 SER 34 HB3 0.01 -0.09 -0.13 -0.04 3.93 3.68 2dadA14 PHE 35 H 0.25 0.34 -0.61 -0.55 8.34 7.78 2dadA14 PHE 35 HA 0.00 -0.03 0.38 -0.75 4.62 4.21 2dadA14 PHE 35 HB2 0.02 -0.07 0.04 -0.04 3.15 3.10 2dadA14 PHE 35 HB3 0.01 0.22 0.09 -0.04 3.06 3.33 2dadA14 PHE 35 HD2 0.06 0.03 -0.08 -0.04 7.28 7.24 2dadA14 PHE 35 HE2 0.15 -0.09 -0.17 -0.04 7.38 7.22 2dadA14 PHE 35 HZ 0.08 -0.08 -0.20 -0.04 7.32 7.09 2dadA14 SER 36 H -0.00 0.05 0.22 -0.55 8.46 8.17 2dadA14 SER 36 HA -0.37 0.01 0.35 -0.75 4.49 3.72 2dadA14 SER 36 HB2 -0.10 0.03 0.12 -0.04 3.95 3.96 2dadA14 SER 36 HB3 -0.04 -0.01 0.03 -0.04 3.93 3.86 2dadA14 THR 37 H -0.43 0.19 0.10 -0.55 8.28 7.59 2dadA14 THR 37 HA 0.07 0.19 0.55 -0.75 4.39 4.44 2dadA14 THR 37 HB -0.34 -0.07 -0.04 -0.04 4.32 3.84 2dadA14 THR 37 HG23 0.33 -0.02 -0.17 -0.04 1.22 1.32 2dadA14 LYS 38 H 0.07 0.51 0.05 -0.55 8.42 8.51 2dadA14 LYS 38 HA -0.02 0.04 0.61 -0.75 4.32 4.20 2dadA14 LYS 38 HB2 0.01 0.18 0.09 -0.04 1.87 2.11 2dadA14 LYS 38 HB3 0.01 -0.03 -0.18 -0.04 1.79 1.54 2dadA14 LYS 38 HG2 -0.02 -0.15 0.13 -0.04 1.46 1.38 2dadA14 LYS 38 HG3 -0.03 -0.01 0.11 -0.04 1.46 1.49 2dadA14 LYS 38 HD2 -0.02 0.06 0.06 -0.04 1.69 1.75 2dadA14 LYS 38 HD3 -0.02 0.00 0.09 -0.04 1.68 1.71 2dadA14 LYS 38 HE2 -0.03 -0.02 0.06 -0.04 2.99 2.95 2dadA14 LYS 38 HE3 -0.02 0.02 0.04 -0.04 2.99 2.99 2dadA14 SER 39 H 0.17 0.46 -0.05 -0.55 8.46 8.50 2dadA14 SER 39 HA 0.13 0.13 0.58 -0.75 4.49 4.58 2dadA14 SER 39 HB2 -0.19 0.28 0.14 -0.04 3.95 4.14 2dadA14 SER 39 HB3 -0.16 0.08 -0.26 -0.04 3.93 3.55 2dadA14 CYS 40 H 0.35 0.33 0.24 -0.55 8.50 8.87 2dadA14 CYS 40 HA 0.60 0.24 1.02 -0.75 4.58 5.68 2dadA14 CYS 40 HB2 0.22 -0.05 -0.02 -0.04 2.97 3.07 2dadA14 CYS 40 HB3 0.28 0.01 -0.22 -0.04 2.97 2.99 2dadA14 ARG 41 H 0.34 0.36 0.20 -0.55 8.46 8.81 2dadA14 ARG 41 HA 0.26 0.06 0.93 -0.75 4.34 4.84 2dadA14 ARG 41 HB2 0.33 0.02 -0.19 -0.04 1.90 2.02 2dadA14 ARG 41 HB3 0.25 -0.07 0.18 -0.04 1.80 2.12 2dadA14 ARG 41 HG2 -0.00 0.20 0.04 -0.04 1.67 1.87 2dadA14 ARG 41 HG3 -0.23 -0.06 0.06 -0.04 1.67 1.40 2dadA14 ARG 41 HD2 -0.03 -0.02 -0.10 -0.04 3.22 3.03 2dadA14 ARG 41 HD3 -0.14 -0.02 -0.08 -0.04 3.22 2.95 2dadA14 VAL 42 H 0.20 0.26 0.22 -0.55 8.24 8.37 2dadA14 VAL 42 HA -0.09 0.17 0.94 -0.75 4.13 4.40 2dadA14 VAL 42 HB 0.22 0.01 0.04 -0.04 2.12 2.36 2dadA14 VAL 42 HG13 0.30 -0.04 -0.18 -0.04 0.97 1.00 2dadA14 VAL 42 HG23 0.16 -0.03 -0.14 -0.04 0.95 0.91 2dadA14 SER 43 H 0.03 0.41 0.19 -0.55 8.46 8.54 2dadA14 SER 43 HA 0.06 -0.06 0.70 -0.75 4.49 4.44 2dadA14 SER 43 HB2 0.00 0.03 -0.24 -0.04 3.95 3.70 2dadA14 SER 43 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 2dadA14 GLY 44 H 0.12 -0.02 0.14 -0.55 8.43 8.12 2dadA14 GLY 44 HA2 0.13 0.06 0.35 -0.51 4.01 4.05 2dadA14 GLY 44 HA3 0.14 0.47 0.59 -0.51 4.01 4.70 2dadA14 GLY 45 H 0.19 -0.05 0.14 -0.55 8.43 8.17 2dadA14 GLY 45 HA2 0.17 -0.09 0.49 -0.51 4.01 4.06 2dadA14 GLY 45 HA3 0.37 0.27 0.85 -0.51 4.01 4.99 2dadA14 SER 46 H 0.09 0.14 0.25 -0.55 8.46 8.40 2dadA14 SER 46 HA 0.30 0.32 0.68 -0.75 4.49 5.03 2dadA14 SER 46 HB2 0.03 -0.02 0.07 -0.04 3.95 3.98 2dadA14 SER 46 HB3 0.10 -0.09 0.06 -0.04 3.93 3.97 2dadA14 TRP 47 H 0.30 0.33 0.34 -0.55 7.97 8.40 2dadA14 TRP 47 HA 0.10 0.18 0.92 -0.75 4.62 5.06 2dadA14 TRP 47 HB2 0.07 0.01 -0.03 -0.04 3.23 3.23 2dadA14 TRP 47 HB3 0.04 -0.02 -0.15 -0.04 3.23 3.06 2dadA14 TRP 47 HD1 0.19 0.12 -0.63 -0.04 7.22 6.86 2dadA14 TRP 47 HE1 0.04 0.08 -0.34 -0.04 10.20 9.94 2dadA14 TRP 47 HE3 0.09 -0.08 -0.21 -0.04 7.59 7.34 2dadA14 TRP 47 HZ2 -0.38 0.21 -0.36 -0.04 7.44 6.87 2dadA14 TRP 47 HZ3 0.11 -0.05 -0.22 -0.04 7.13 6.93 2dadA14 TRP 47 HH2 0.06 0.10 -0.52 -0.04 7.19 6.79 2dadA14 VAL 48 H 0.09 0.55 0.24 -0.55 8.24 8.57 2dadA14 VAL 48 HA -0.10 0.21 0.73 -0.75 4.13 4.22 2dadA14 VAL 48 HB -0.03 -0.02 0.00 -0.04 2.12 2.03 2dadA14 VAL 48 HG13 -0.54 -0.01 -0.24 -0.04 0.97 0.15 2dadA14 VAL 48 HG23 -0.06 0.03 -0.10 -0.04 0.95 0.79 2dadA14 VAL 49 H -0.21 0.67 0.20 -0.55 8.24 8.34 2dadA14 VAL 49 HA -0.07 0.27 1.07 -0.75 4.13 4.64 2dadA14 VAL 49 HB -0.82 0.01 -0.07 -0.04 2.12 1.20 2dadA14 VAL 49 HG13 -0.49 0.01 -0.20 -0.04 0.97 0.25 2dadA14 VAL 49 HG23 -0.40 -0.02 0.11 -0.04 0.95 0.61 2dadA14 TYR 50 H 0.29 0.51 0.26 -0.55 8.29 8.80 2dadA14 TYR 50 HA 0.11 0.23 0.86 -0.75 4.56 5.00 2dadA14 TYR 50 HB2 0.03 -0.05 0.10 -0.04 3.06 3.09 2dadA14 TYR 50 HB3 0.05 0.20 0.09 -0.04 2.98 3.28 2dadA14 TYR 50 HD2 0.07 0.23 -0.27 -0.04 7.15 7.14 2dadA14 TYR 50 HE2 0.13 0.02 -0.27 -0.04 6.85 6.69 2dadA14 ASP 51 H 0.24 0.25 0.22 -0.55 8.40 8.56 2dadA14 ASP 51 HA 0.17 0.47 0.93 -0.75 4.63 5.45 2dadA14 ASP 51 HB2 0.11 0.03 0.19 -0.04 2.71 3.00 2dadA14 ASP 51 HB3 0.25 -0.03 0.07 -0.04 2.70 2.95 2dadA14 GLY 52 H 0.14 0.14 0.07 -0.55 8.43 8.24 2dadA14 GLY 52 HA2 0.02 0.20 0.88 -0.51 4.01 4.60 2dadA14 GLY 52 HA3 0.03 0.07 0.21 -0.51 4.01 3.82 2dadA14 GLU 53 H -0.03 0.13 0.11 -0.55 8.60 8.27 2dadA14 GLU 53 HA -0.13 0.19 0.57 -0.75 4.29 4.16 2dadA14 GLU 53 HB2 -0.05 0.00 0.07 -0.04 2.09 2.07 2dadA14 GLU 53 HB3 -0.08 0.02 0.06 -0.04 1.99 1.95 2dadA14 GLU 53 HG2 -0.04 0.02 0.03 -0.04 2.34 2.31 2dadA14 GLU 53 HG3 -0.04 0.04 -0.03 -0.04 2.34 2.26 2dadA14 ASN 54 H -0.31 0.31 0.19 -0.55 8.53 8.16 2dadA14 ASN 54 HA -0.45 0.03 0.34 -0.75 4.76 3.92 2dadA14 ASN 54 HB2 -0.06 0.20 -0.07 -0.04 2.88 2.91 2dadA14 ASN 54 HB3 0.01 0.02 0.16 -0.04 2.79 2.94 2dadA14 ASN 54 HD21 -0.07 -0.03 -0.43 -0.04 7.03 6.46 2dadA14 ASN 54 HD22 -0.05 0.02 -0.09 -0.04 7.74 7.58 2dadA14 PHE 55 H -0.72 0.10 -0.18 -0.55 8.34 6.99 2dadA14 PHE 55 HA -0.89 0.01 0.17 -0.75 4.62 3.15 2dadA14 PHE 55 HB2 -0.38 0.12 0.10 -0.04 3.15 2.95 2dadA14 PHE 55 HB3 -1.27 -0.02 0.02 -0.04 3.06 1.74 2dadA14 PHE 55 HD2 -0.36 0.13 -0.32 -0.04 7.28 6.68 2dadA14 PHE 55 HE2 -0.05 0.21 0.02 -0.04 7.38 7.51 2dadA14 PHE 55 HZ -0.04 -0.05 -0.10 -0.04 7.32 7.08 2dadA14 THR 56 H -0.09 0.07 -0.68 -0.55 8.28 7.02 2dadA14 THR 56 HA 0.01 0.21 0.72 -0.75 4.39 4.58 2dadA14 THR 56 HB 0.01 -0.10 0.04 -0.04 4.32 4.23 2dadA14 THR 56 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.04 2dadA14 GLY 57 H 0.03 0.14 0.12 -0.55 8.43 8.18 2dadA14 GLY 57 HA2 0.04 0.02 0.32 -0.51 4.01 3.88 2dadA14 GLY 57 HA3 0.06 0.01 0.64 -0.51 4.01 4.22 2dadA14 ASN 58 H 0.07 0.04 0.19 -0.55 8.53 8.29 2dadA14 ASN 58 HA -0.06 0.20 0.72 -0.75 4.76 4.87 2dadA14 ASN 58 HB2 0.00 -0.02 0.05 -0.04 2.88 2.88 2dadA14 ASN 58 HB3 -0.33 0.02 0.13 -0.04 2.79 2.57 2dadA14 ASN 58 HD21 0.11 -0.00 0.03 -0.04 7.03 7.13 2dadA14 ASN 58 HD22 0.06 0.02 -0.01 -0.04 7.74 7.77 2dadA14 GLN 59 H -0.47 0.24 0.15 -0.55 8.47 7.84 2dadA14 GLN 59 HA -0.45 0.19 0.59 -0.75 4.36 3.93 2dadA14 GLN 59 HB2 -0.73 -0.05 -0.16 -0.04 2.15 1.17 2dadA14 GLN 59 HB3 -0.07 0.10 -0.39 -0.04 2.02 1.63 2dadA14 GLN 59 HG2 -0.11 0.01 -0.07 -0.04 2.40 2.18 2dadA14 GLN 59 HG3 -0.25 -0.01 -0.16 -0.04 2.39 1.93 2dadA14 GLN 59 HE21 -0.11 -0.03 -0.13 -0.04 6.97 6.66 2dadA14 GLN 59 HE22 -0.07 0.01 -0.10 -0.04 7.69 7.48 2dadA14 TYR 60 H -0.26 0.36 0.09 -0.55 8.29 7.92 2dadA14 TYR 60 HA -0.10 0.12 0.92 -0.75 4.56 4.74 2dadA14 TYR 60 HB2 -0.15 0.00 0.14 -0.04 3.06 3.01 2dadA14 TYR 60 HB3 -0.09 0.10 0.06 -0.04 2.98 3.01 2dadA14 TYR 60 HD2 -0.05 0.20 -0.03 -0.04 7.15 7.23 2dadA14 TYR 60 HE2 0.02 -0.02 -0.10 -0.04 6.85 6.71 2dadA14 VAL 61 H -0.03 0.12 0.11 -0.55 8.24 7.89 2dadA14 VAL 61 HA -0.03 0.22 0.62 -0.75 4.13 4.18 2dadA14 VAL 61 HB 0.01 -0.06 -0.00 -0.04 2.12 2.03 2dadA14 VAL 61 HG13 -0.06 -0.01 -0.08 -0.04 0.97 0.78 2dadA14 VAL 61 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 2dadA14 LEU 62 H 0.09 0.10 0.27 -0.55 8.37 8.28 2dadA14 LEU 62 HA 0.02 0.17 0.86 -0.75 4.35 4.64 2dadA14 LEU 62 HB2 0.13 -0.10 0.11 -0.04 1.64 1.74 2dadA14 LEU 62 HB3 -0.08 0.03 0.03 -0.04 1.64 1.58 2dadA14 LEU 62 HG -0.09 0.07 -0.52 -0.04 1.64 1.06 2dadA14 LEU 62 HD13 -0.15 -0.04 -0.13 -0.04 0.93 0.57 2dadA14 LEU 62 HD23 -0.40 0.03 -0.01 -0.04 0.89 0.47 2dadA14 GLU 63 H 0.27 0.18 0.10 -0.55 8.60 8.61 2dadA14 GLU 63 HA 0.16 0.03 0.52 -0.75 4.29 4.24 2dadA14 GLU 63 HB2 0.20 0.05 0.02 -0.04 2.09 2.31 2dadA14 GLU 63 HB3 0.11 0.02 0.07 -0.04 1.99 2.15 2dadA14 GLU 63 HG2 0.09 -0.03 -0.01 -0.04 2.34 2.35 2dadA14 GLU 63 HG3 0.12 0.02 0.00 -0.04 2.34 2.45 2dadA14 GLU 64 H 0.12 0.05 0.08 -0.55 8.60 8.30 2dadA14 GLU 64 HA 0.14 0.09 0.31 -0.75 4.29 4.07 2dadA14 GLU 64 HB2 0.11 -0.08 0.12 -0.04 2.09 2.20 2dadA14 GLU 64 HB3 0.04 0.01 0.13 -0.04 1.99 2.13 2dadA14 GLU 64 HG2 0.02 0.15 -0.05 -0.04 2.34 2.42 2dadA14 GLU 64 HG3 0.10 -0.07 0.01 -0.04 2.34 2.33 2dadA14 GLY 65 H 0.04 0.39 0.31 -0.55 8.43 8.62 2dadA14 GLY 65 HA2 -0.24 0.02 0.32 -0.51 4.01 3.60 2dadA14 GLY 65 HA3 -0.21 0.06 0.50 -0.51 4.01 3.85 2dadA14 HIS 66 H -0.13 0.19 0.12 -0.55 8.41 8.04 2dadA14 HIS 66 HA 0.02 0.18 1.07 -0.75 4.63 5.15 2dadA14 HIS 66 HB2 0.06 0.02 -0.02 -0.04 3.26 3.29 2dadA14 HIS 66 HB3 -0.17 0.06 -0.02 -0.04 3.20 3.03 2dadA14 HIS 66 HD2 -0.10 0.03 -0.02 -0.04 6.97 6.84 2dadA14 HIS 66 HE1 -0.04 0.00 0.06 -0.04 7.75 7.73 2dadA14 TYR 67 H 0.44 0.45 0.20 -0.55 8.29 8.83 2dadA14 TYR 67 HA 0.14 0.15 0.89 -0.75 4.56 4.98 2dadA14 TYR 67 HB2 0.18 -0.07 0.23 -0.04 3.06 3.36 2dadA14 TYR 67 HB3 0.09 0.15 0.12 -0.04 2.98 3.30 2dadA14 TYR 67 HD2 0.11 -0.04 -0.19 -0.04 7.15 7.00 2dadA14 TYR 67 HE2 0.08 0.16 -0.11 -0.04 6.85 6.94 2dadA14 PRO 68 HA -1.07 0.04 0.46 -0.51 4.44 3.36 2dadA14 PRO 68 HB2 -0.23 -0.02 0.03 -0.04 2.28 2.03 2dadA14 PRO 68 HB3 -0.31 0.07 0.10 -0.04 2.02 1.83 2dadA14 PRO 68 HG2 -0.06 -0.05 0.11 -0.04 2.03 1.99 2dadA14 PRO 68 HG3 -0.09 0.07 0.10 -0.04 2.03 2.08 2dadA14 PRO 68 HD2 0.06 0.06 0.36 -0.04 3.68 4.12 2dadA14 PRO 68 HD3 0.03 0.41 0.20 -0.04 3.65 4.25 2dadA14 CYS 69 H 0.02 0.17 -0.09 -0.55 8.50 8.04 2dadA14 CYS 69 HA -0.04 0.27 0.75 -0.75 4.58 4.80 2dadA14 CYS 69 HB2 -0.01 -0.08 -0.00 -0.04 2.97 2.84 2dadA14 CYS 69 HB3 -0.02 -0.10 0.18 -0.04 2.97 2.99 2dadA14 LEU 70 H -0.00 0.11 0.23 -0.55 8.37 8.16 2dadA14 LEU 70 HA 0.03 0.14 0.54 -0.75 4.35 4.30 2dadA14 LEU 70 HB2 -0.01 -0.13 0.19 -0.04 1.64 1.64 2dadA14 LEU 70 HB3 -0.02 0.17 -0.08 -0.04 1.64 1.67 2dadA14 LEU 70 HG 0.02 0.25 0.16 -0.04 1.64 2.03 2dadA14 LEU 70 HD13 -0.06 -0.04 0.11 -0.04 0.93 0.90 2dadA14 LEU 70 HD23 0.05 0.01 0.01 -0.04 0.89 0.92 2dadA14 SER 71 H 0.00 0.05 0.03 -0.55 8.46 7.99 2dadA14 SER 71 HA 0.00 0.22 0.27 -0.75 4.49 4.23 2dadA14 SER 71 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 2dadA14 SER 71 HB3 0.01 -0.12 0.08 -0.04 3.93 3.86 2dadA14 ALA 72 H 0.05 0.01 -0.29 -0.55 8.40 7.63 2dadA14 ALA 72 HA 0.09 0.04 0.31 -0.75 4.34 4.03 2dadA14 ALA 72 HB3 0.17 -0.01 0.04 -0.04 1.41 1.57 2dadA14 MET 73 H 0.08 0.25 -0.51 -0.55 8.47 7.74 2dadA14 MET 73 HA -0.10 0.01 0.55 -0.75 4.52 4.22 2dadA14 MET 73 HB2 -0.09 0.13 0.19 -0.04 2.15 2.35 2dadA14 MET 73 HB3 -0.31 -0.04 0.10 -0.04 2.03 1.74 2dadA14 MET 73 HG2 -1.15 -0.07 0.03 -0.04 2.63 1.40 2dadA14 MET 73 HG3 0.04 -0.06 0.07 -0.04 2.56 2.57 2dadA14 MET 73 HE3 0.02 -0.01 -0.10 -0.04 2.10 1.97 2dadA14 GLY 74 H 0.01 0.52 -0.11 -0.55 8.43 8.30 2dadA14 GLY 74 HA2 0.01 -0.00 0.34 -0.51 4.01 3.85 2dadA14 GLY 74 HA3 0.01 0.12 0.84 -0.51 4.01 4.47 2dadA14 CYS 75 H -0.10 0.09 -0.37 -0.55 8.50 7.58 2dadA14 CYS 75 HA -0.32 0.03 0.31 -0.75 4.58 3.85 2dadA14 CYS 75 HB2 -0.08 -0.04 0.03 -0.04 2.97 2.84 2dadA14 CYS 75 HB3 -0.14 0.05 -0.04 -0.04 2.97 2.80 2dadA14 PRO 76 HA -0.03 0.12 0.39 -0.51 4.44 4.41 2dadA14 PRO 76 HB2 -0.03 0.06 -0.12 -0.04 2.28 2.15 2dadA14 PRO 76 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 2dadA14 PRO 76 HG2 -0.07 -0.01 -0.15 -0.04 2.03 1.77 2dadA14 PRO 76 HG3 -0.02 0.03 -0.01 -0.04 2.03 1.99 2dadA14 PRO 76 HD2 -0.30 0.04 0.14 -0.04 3.68 3.51 2dadA14 PRO 76 HD3 -0.15 0.17 0.14 -0.04 3.65 3.77 2dadA14 PRO 77 HA -0.03 0.02 0.44 -0.51 4.44 4.36 2dadA14 PRO 77 HB2 -0.02 0.03 0.18 -0.04 2.28 2.43 2dadA14 PRO 77 HB3 -0.02 -0.00 0.14 -0.04 2.02 2.09 2dadA14 PRO 77 HG2 -0.01 0.04 0.14 -0.04 2.03 2.16 2dadA14 PRO 77 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 2dadA14 PRO 77 HD2 -0.02 0.10 0.15 -0.04 3.68 3.87 2dadA14 PRO 77 HD3 -0.02 0.14 0.17 -0.04 3.65 3.91 2dadA14 GLY 78 H -0.06 0.24 0.30 -0.55 8.43 8.37 2dadA14 GLY 78 HA2 -0.06 -0.01 0.25 -0.51 4.01 3.68 2dadA14 GLY 78 HA3 -0.04 0.20 0.91 -0.51 4.01 4.57 2dadA14 ALA 79 H -0.10 0.10 0.15 -0.55 8.40 8.00 2dadA14 ALA 79 HA -0.06 0.15 0.91 -0.75 4.34 4.59 2dadA14 ALA 79 HB3 -0.08 0.03 -0.03 -0.04 1.41 1.29 2dadA14 THR 80 H -0.08 0.19 0.13 -0.55 8.28 7.97 2dadA14 THR 80 HA -0.52 0.10 0.89 -0.75 4.39 4.10 2dadA14 THR 80 HB -0.08 0.00 0.04 -0.04 4.32 4.23 2dadA14 THR 80 HG23 -0.18 0.00 -0.15 -0.04 1.22 0.86 2dadA14 PHE 81 H -0.61 0.15 0.03 -0.55 8.34 7.36 2dadA14 PHE 81 HA -0.00 0.40 0.77 -0.75 4.62 5.03 2dadA14 PHE 81 HB2 -0.14 -0.02 -0.10 -0.04 3.15 2.85 2dadA14 PHE 81 HB3 -0.03 0.01 -0.06 -0.04 3.06 2.94 2dadA14 PHE 81 HD2 -0.06 0.03 -0.37 -0.04 7.28 6.83 2dadA14 PHE 81 HE2 -0.07 -0.03 -0.20 -0.04 7.38 7.04 2dadA14 PHE 81 HZ -0.08 0.01 -0.11 -0.04 7.32 7.11 2dadA14 LYS 82 H 0.14 0.59 0.23 -0.55 8.42 8.83 2dadA14 LYS 82 HA -0.01 0.08 0.84 -0.75 4.32 4.48 2dadA14 LYS 82 HB2 0.01 0.19 -0.46 -0.04 1.87 1.57 2dadA14 LYS 82 HB3 -0.03 -0.13 -0.16 -0.04 1.79 1.42 2dadA14 LYS 82 HG2 -0.01 0.02 -0.34 -0.04 1.46 1.09 2dadA14 LYS 82 HG3 0.03 0.30 -0.38 -0.04 1.46 1.37 2dadA14 LYS 82 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.53 2dadA14 LYS 82 HD3 -0.02 -0.11 -0.11 -0.04 1.68 1.40 2dadA14 LYS 82 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2dadA14 LYS 82 HE3 -0.00 0.10 -0.04 -0.04 2.99 3.01 2dadA14 SER 83 H 0.09 0.17 0.17 -0.55 8.46 8.34 2dadA14 SER 83 HA -0.13 0.07 0.43 -0.75 4.49 4.10 2dadA14 SER 83 HB2 -0.71 0.16 0.20 -0.04 3.95 3.56 2dadA14 SER 83 HB3 -0.45 0.12 0.09 -0.04 3.93 3.64 2dadA14 LEU 84 H 0.04 0.60 0.14 -0.55 8.37 8.61 2dadA14 LEU 84 HA 0.26 0.42 1.05 -0.75 4.35 5.33 2dadA14 LEU 84 HB2 0.19 -0.12 0.02 -0.04 1.64 1.69 2dadA14 LEU 84 HB3 0.42 -0.00 0.01 -0.04 1.64 2.03 2dadA14 LEU 84 HG -0.19 -0.12 -0.54 -0.04 1.64 0.75 2dadA14 LEU 84 HD13 -0.93 0.01 -0.17 -0.04 0.93 -0.21 2dadA14 LEU 84 HD23 -0.04 0.03 -0.21 -0.04 0.89 0.62 2dadA14 ARG 85 H 0.33 0.30 0.14 -0.55 8.46 8.68 2dadA14 ARG 85 HA 0.07 0.05 0.75 -0.75 4.34 4.46 2dadA14 ARG 85 HB2 0.40 0.08 -0.26 -0.04 1.90 2.07 2dadA14 ARG 85 HB3 0.11 -0.10 0.10 -0.04 1.80 1.87 2dadA14 ARG 85 HG2 -0.13 0.04 -0.21 -0.04 1.67 1.33 2dadA14 ARG 85 HG3 -0.12 0.02 0.04 -0.04 1.67 1.57 2dadA14 ARG 85 HD2 -0.02 0.02 -0.09 -0.04 3.22 3.09 2dadA14 ARG 85 HD3 -0.02 -0.03 -0.09 -0.04 3.22 3.03 2dadA14 PHE 86 H -0.35 0.09 0.04 -0.55 8.34 7.56 2dadA14 PHE 86 HA -2.54 0.09 0.45 -0.75 4.62 1.87 2dadA14 PHE 86 HB2 -1.96 0.08 -0.06 -0.04 3.15 1.16 2dadA14 PHE 86 HB3 -0.59 -0.10 0.14 -0.04 3.06 2.46 2dadA14 PHE 86 HD2 -0.70 -0.01 -0.05 -0.04 7.28 6.48 2dadA14 PHE 86 HE2 0.00 0.10 0.07 -0.04 7.38 7.51 2dadA14 PHE 86 HZ 0.02 0.03 0.05 -0.04 7.32 7.37 2dadA14 ILE 87 H -0.62 0.60 0.42 -0.55 8.25 8.09 2dadA14 ILE 87 HA -0.44 0.05 0.63 -0.75 4.18 3.66 2dadA14 ILE 87 HB -0.13 -0.13 0.06 -0.04 1.89 1.64 2dadA14 ILE 87 HG12 -0.14 0.00 -0.14 -0.04 1.49 1.16 2dadA14 ILE 87 HG13 -0.20 0.15 -0.02 -0.04 1.21 1.10 2dadA14 ILE 87 HG23 -0.14 0.01 -0.14 -0.04 0.93 0.61 2dadA14 ILE 87 HD13 -0.01 -0.07 -0.40 -0.04 0.88 0.37 2dadA14 SER 88 H -0.67 0.20 0.15 -0.55 8.46 7.59 2dadA14 SER 88 HA -0.58 0.07 0.45 -0.75 4.49 3.68 2dadA14 SER 88 HB2 -0.56 0.00 0.11 -0.04 3.95 3.46 2dadA14 SER 88 HB3 -0.32 -0.05 0.21 -0.04 3.93 3.73 2dadA14 GLY 89 H -0.04 0.16 0.26 -0.55 8.43 8.26 2dadA14 GLY 89 HA2 -0.05 0.12 0.73 -0.51 4.01 4.30 2dadA14 GLY 89 HA3 -0.00 -0.07 0.47 -0.51 4.01 3.91 2dadA14 PRO 90 HA 0.01 0.06 0.46 -0.51 4.44 4.46 2dadA14 PRO 90 HB2 0.03 0.07 0.02 -0.04 2.28 2.36 2dadA14 PRO 90 HB3 0.02 0.01 0.14 -0.04 2.02 2.14 2dadA14 PRO 90 HG2 0.05 0.05 0.07 -0.04 2.03 2.17 2dadA14 PRO 90 HG3 0.04 0.02 0.10 -0.04 2.03 2.15 2dadA14 PRO 90 HD2 0.05 0.02 0.29 -0.04 3.68 4.00 2dadA14 PRO 90 HD3 0.02 0.11 0.22 -0.04 3.65 3.96 2dadA14 SER 91 H 0.02 0.16 0.21 -0.55 8.46 8.30 2dadA14 SER 91 HA 0.04 0.22 0.76 -0.75 4.49 4.76 2dadA14 SER 91 HB2 0.03 -0.01 0.08 -0.04 3.95 4.01 2dadA14 SER 91 HB3 0.03 0.13 -0.13 -0.04 3.93 3.92 2dadA14 SER 92 H 0.03 0.23 0.16 -0.55 8.46 8.34 2dadA14 SER 92 HA 0.02 0.18 0.95 -0.75 4.49 4.88 2dadA14 SER 92 HB2 0.02 -0.03 0.01 -0.04 3.95 3.91 2dadA14 SER 92 HB3 0.02 0.06 -0.08 -0.04 3.93 3.89 2dadA14 GLY 93 H 0.01 0.16 0.06 -0.55 8.43 8.11 2dadA14 GLY 93 HA2 0.01 0.14 0.26 -0.51 4.01 3.91 2dadA14 GLY 93 HA3 0.01 0.05 0.20 -0.51 4.01 3.76