============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 12 1.000 -2.246 5.025 -4.084 -99.200 -91.000 HIS 25 0.900 -9.566 1.503 -0.265 -99.200 -91.000 TRP 27 1.040 -8.951 7.124 2.471 -99.200 -91.000 TRP6 27 1.020 -10.692 7.996 3.803 -99.200 -91.000 PHE 32 1.000 -1.167 10.401 -3.630 -99.200 -91.000 TYR 52 0.840 12.200 6.332 -4.178 -99.200 -91.000 HIS 54 0.900 7.623 11.258 -5.739 -99.200 -91.000 TYR 57 0.840 1.696 13.496 0.380 -99.200 -91.000 PHE 59 1.000 5.482 7.759 -2.724 -99.200 -91.000 HIS 60 0.900 7.264 4.780 5.059 -99.200 -91.000 TYR 61 0.840 10.256 -1.214 -1.586 -99.200 -91.000 TYR 69 0.840 1.816 -6.592 0.291 -99.200 -91.000 PHE 77 1.000 1.149 7.332 9.709 -99.200 -91.000 PHE 83 1.000 8.771 0.414 7.177 -99.200 -91.000 PHE 85 1.000 -2.624 0.233 6.033 -99.200 -91.000 PHE 93 1.000 -3.305 -9.762 -1.849 -99.200 -91.000 TYR 97 0.840 -8.812 -12.016 -0.293 -99.200 -91.000 TYR 107 0.840 -5.873 -3.593 -12.456 -99.200 -91.000 PHE 113 1.000 -6.302 -6.296 -0.139 -99.200 -91.000 HIS 123 0.900 -10.752 -0.227 13.841 -99.200 -91.000 HIS 124 0.900 -5.372 0.216 10.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmwA4 GLY 1 HA2 -0.00 -0.07 0.18 -0.51 4.01 3.61 2dmwA4 GLY 1 HA3 -0.00 -0.01 0.13 -0.51 4.01 3.62 2dmwA4 SER 2 H -0.00 0.09 0.06 -0.55 8.46 8.07 2dmwA4 SER 2 HA -0.00 -0.02 0.29 -0.75 4.49 4.01 2dmwA4 SER 2 HB2 0.00 -0.02 0.17 -0.04 3.95 4.07 2dmwA4 SER 2 HB3 0.00 -0.04 0.02 -0.04 3.93 3.87 2dmwA4 SER 3 H -0.00 0.00 -0.55 -0.55 8.46 7.36 2dmwA4 SER 3 HA -0.00 0.20 0.95 -0.75 4.49 4.89 2dmwA4 SER 3 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.89 2dmwA4 SER 3 HB3 -0.00 0.19 -0.03 -0.04 3.93 4.05 2dmwA4 GLY 4 H -0.00 0.26 -0.02 -0.55 8.43 8.12 2dmwA4 GLY 4 HA2 -0.01 0.15 0.88 -0.51 4.01 4.53 2dmwA4 GLY 4 HA3 -0.01 0.02 0.22 -0.51 4.01 3.73 2dmwA4 SER 5 H -0.01 0.17 0.14 -0.55 8.46 8.21 2dmwA4 SER 5 HA -0.00 0.19 0.96 -0.75 4.49 4.89 2dmwA4 SER 5 HB2 -0.01 0.04 -0.04 -0.04 3.95 3.90 2dmwA4 SER 5 HB3 -0.02 -0.02 0.13 -0.04 3.93 3.98 2dmwA4 SER 6 H 0.00 0.31 0.16 -0.55 8.46 8.39 2dmwA4 SER 6 HA 0.01 0.05 0.52 -0.75 4.49 4.32 2dmwA4 SER 6 HB2 0.02 0.02 0.03 -0.04 3.95 3.98 2dmwA4 SER 6 HB3 0.00 0.08 -0.26 -0.04 3.93 3.71 2dmwA4 GLY 7 H 0.04 0.19 -0.04 -0.55 8.43 8.07 2dmwA4 GLY 7 HA2 -0.00 0.11 0.42 -0.51 4.01 4.04 2dmwA4 GLY 7 HA3 0.00 0.02 0.39 -0.51 4.01 3.91 2dmwA4 MET 8 H 0.01 0.08 0.09 -0.55 8.47 8.11 2dmwA4 MET 8 HA -0.07 0.17 0.64 -0.75 4.52 4.50 2dmwA4 MET 8 HB2 -0.00 -0.06 0.13 -0.04 2.15 2.18 2dmwA4 MET 8 HB3 -0.05 -0.01 0.01 -0.04 2.03 1.93 2dmwA4 MET 8 HG2 -0.05 0.06 0.02 -0.04 2.63 2.61 2dmwA4 MET 8 HG3 -0.03 0.01 -0.05 -0.04 2.56 2.45 2dmwA4 MET 8 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 2dmwA4 ALA 9 H -0.19 0.28 0.22 -0.55 8.40 8.16 2dmwA4 ALA 9 HA -0.54 0.06 0.77 -0.75 4.34 3.88 2dmwA4 ALA 9 HB3 -0.07 0.04 0.03 -0.04 1.41 1.37 2dmwA4 ILE 10 H -0.86 0.09 0.12 -0.55 8.25 7.05 2dmwA4 ILE 10 HA -0.47 -0.02 0.41 -0.75 4.18 3.34 2dmwA4 ILE 10 HB -0.57 0.08 0.04 -0.04 1.89 1.39 2dmwA4 ILE 10 HG12 -0.32 0.01 0.00 -0.04 1.49 1.14 2dmwA4 ILE 10 HG13 -0.82 -0.10 0.09 -0.04 1.21 0.35 2dmwA4 ILE 10 HG23 -0.40 0.01 -0.17 -0.04 0.93 0.33 2dmwA4 ILE 10 HD13 -0.36 0.02 -0.01 -0.04 0.88 0.50 2dmwA4 LEU 11 H -0.22 0.23 0.36 -0.55 8.37 8.20 2dmwA4 LEU 11 HA -0.30 0.25 0.96 -0.75 4.35 4.51 2dmwA4 LEU 11 HB2 -0.08 -0.05 0.16 -0.04 1.64 1.63 2dmwA4 LEU 11 HB3 -0.01 -0.08 0.07 -0.04 1.64 1.57 2dmwA4 LEU 11 HG -0.24 0.33 -0.19 -0.04 1.64 1.50 2dmwA4 LEU 11 HD13 0.03 -0.05 -0.02 -0.04 0.93 0.85 2dmwA4 LEU 11 HD23 -0.50 -0.00 0.08 -0.04 0.89 0.42 2dmwA4 PHE 12 H -0.09 0.28 0.38 -0.55 8.34 8.37 2dmwA4 PHE 12 HA -0.01 0.17 1.04 -0.75 4.62 5.06 2dmwA4 PHE 12 HB2 -0.52 0.03 0.07 -0.04 3.15 2.69 2dmwA4 PHE 12 HB3 -0.50 -0.18 0.19 -0.04 3.06 2.54 2dmwA4 PHE 12 HD2 -0.03 0.04 -0.16 -0.04 7.28 7.09 2dmwA4 PHE 12 HE2 0.05 0.01 -0.11 -0.04 7.38 7.28 2dmwA4 PHE 12 HZ 0.05 -0.00 -0.14 -0.04 7.32 7.19 2dmwA4 ALA 13 H -0.52 0.25 0.12 -0.55 8.40 7.70 2dmwA4 ALA 13 HA 0.08 0.28 0.78 -0.75 4.34 4.73 2dmwA4 ALA 13 HB3 0.26 0.01 -0.11 -0.04 1.41 1.53 2dmwA4 VAL 14 H 0.06 0.57 0.28 -0.55 8.24 8.59 2dmwA4 VAL 14 HA 0.03 0.20 0.96 -0.75 4.13 4.56 2dmwA4 VAL 14 HB -0.02 0.07 0.12 -0.04 2.12 2.25 2dmwA4 VAL 14 HG13 -0.37 -0.13 -0.32 -0.04 0.97 0.12 2dmwA4 VAL 14 HG23 0.15 -0.00 -0.16 -0.04 0.95 0.89 2dmwA4 VAL 15 H -0.04 0.55 0.32 -0.55 8.24 8.51 2dmwA4 VAL 15 HA -0.32 0.33 1.14 -0.75 4.13 4.52 2dmwA4 VAL 15 HB -0.52 -0.10 0.23 -0.04 2.12 1.69 2dmwA4 VAL 15 HG13 -0.99 0.03 -0.10 -0.04 0.97 -0.14 2dmwA4 VAL 15 HG23 -0.11 0.02 -0.12 -0.04 0.95 0.70 2dmwA4 ALA 16 H -0.26 0.67 0.30 -0.55 8.40 8.56 2dmwA4 ALA 16 HA -0.19 0.09 1.04 -0.75 4.34 4.53 2dmwA4 ALA 16 HB3 -0.08 -0.02 -0.39 -0.04 1.41 0.88 2dmwA4 ARG 17 H -0.13 0.59 0.29 -0.55 8.46 8.66 2dmwA4 ARG 17 HA -0.10 0.02 0.77 -0.75 4.34 4.27 2dmwA4 ARG 17 HB2 -0.05 -0.08 0.30 -0.04 1.90 2.03 2dmwA4 ARG 17 HB3 -0.05 0.24 0.21 -0.04 1.80 2.16 2dmwA4 ARG 17 HG2 -0.12 -0.09 0.04 -0.04 1.67 1.45 2dmwA4 ARG 17 HG3 -0.09 -0.00 0.14 -0.04 1.67 1.68 2dmwA4 ARG 17 HD2 -0.01 0.05 -0.01 -0.04 3.22 3.21 2dmwA4 ARG 17 HD3 -0.02 0.01 0.05 -0.04 3.22 3.22 2dmwA4 GLY 18 H -0.07 0.24 0.15 -0.55 8.43 8.20 2dmwA4 GLY 18 HA2 -0.05 0.21 0.33 -0.51 4.01 3.98 2dmwA4 GLY 18 HA3 -0.03 0.03 0.39 -0.51 4.01 3.88 2dmwA4 THR 19 H -0.03 0.49 0.37 -0.55 8.28 8.55 2dmwA4 THR 19 HA -0.02 0.15 0.62 -0.75 4.39 4.38 2dmwA4 THR 19 HB -0.00 -0.05 0.10 -0.04 4.32 4.32 2dmwA4 THR 19 HG23 -0.01 0.03 -0.15 -0.04 1.22 1.05 2dmwA4 THR 20 H -0.05 0.45 -0.11 -0.55 8.28 8.03 2dmwA4 THR 20 HA -0.02 0.17 0.95 -0.75 4.39 4.73 2dmwA4 THR 20 HB -0.05 0.02 0.21 -0.04 4.32 4.46 2dmwA4 THR 20 HG23 -0.05 -0.00 -0.11 -0.04 1.22 1.03 2dmwA4 ILE 21 H -0.09 0.23 0.09 -0.55 8.25 7.92 2dmwA4 ILE 21 HA -0.19 0.11 0.81 -0.75 4.18 4.17 2dmwA4 ILE 21 HB -0.38 0.02 0.06 -0.04 1.89 1.55 2dmwA4 ILE 21 HG12 -0.02 0.01 -0.23 -0.04 1.49 1.20 2dmwA4 ILE 21 HG13 -0.02 0.03 -0.18 -0.04 1.21 1.00 2dmwA4 ILE 21 HG23 -0.14 -0.02 -0.29 -0.04 0.93 0.44 2dmwA4 ILE 21 HD13 0.13 -0.00 -0.08 -0.04 0.88 0.89 2dmwA4 LEU 22 H -0.24 0.51 0.36 -0.55 8.37 8.46 2dmwA4 LEU 22 HA -0.24 -0.07 0.85 -0.75 4.35 4.13 2dmwA4 LEU 22 HB2 -0.18 0.02 0.21 -0.04 1.64 1.65 2dmwA4 LEU 22 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.57 2dmwA4 LEU 22 HG -0.12 -0.05 -0.07 -0.04 1.64 1.36 2dmwA4 LEU 22 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.90 2dmwA4 LEU 22 HD23 -0.03 0.04 -0.07 -0.04 0.89 0.79 2dmwA4 ALA 23 H -0.17 0.35 0.23 -0.55 8.40 8.27 2dmwA4 ALA 23 HA 0.02 0.12 0.85 -0.75 4.34 4.58 2dmwA4 ALA 23 HB3 0.17 0.00 -0.03 -0.04 1.41 1.52 2dmwA4 LYS 24 H 0.09 0.23 0.13 -0.55 8.42 8.32 2dmwA4 LYS 24 HA 0.02 0.13 1.03 -0.75 4.32 4.75 2dmwA4 LYS 24 HB2 0.02 -0.03 -0.03 -0.04 1.87 1.79 2dmwA4 LYS 24 HB3 0.04 0.01 -0.13 -0.04 1.79 1.67 2dmwA4 LYS 24 HG2 0.20 0.02 -0.01 -0.04 1.46 1.63 2dmwA4 LYS 24 HG3 0.11 0.04 0.06 -0.04 1.46 1.62 2dmwA4 LYS 24 HD2 0.13 -0.05 -0.08 -0.04 1.69 1.65 2dmwA4 LYS 24 HD3 0.21 0.01 -0.06 -0.04 1.68 1.80 2dmwA4 LYS 24 HE2 0.11 -0.01 -0.03 -0.04 2.99 3.02 2dmwA4 LYS 24 HE3 0.20 0.05 -0.02 -0.04 2.99 3.18 2dmwA4 HIS 25 H -0.06 0.29 0.10 -0.55 8.41 8.19 2dmwA4 HIS 25 HA -0.07 0.07 0.68 -0.75 4.63 4.57 2dmwA4 HIS 25 HB2 -0.04 0.05 0.04 -0.04 3.26 3.28 2dmwA4 HIS 25 HB3 -0.06 -0.02 0.01 -0.04 3.20 3.09 2dmwA4 HIS 25 HD2 -0.11 -0.04 0.02 -0.04 6.97 6.79 2dmwA4 HIS 25 HE1 -0.12 0.02 -0.15 -0.04 7.75 7.46 2dmwA4 ALA 26 H -0.29 0.20 0.15 -0.55 8.40 7.91 2dmwA4 ALA 26 HA -0.19 0.30 1.03 -0.75 4.34 4.73 2dmwA4 ALA 26 HB3 -0.22 -0.04 0.06 -0.04 1.41 1.18 2dmwA4 TRP 27 H 0.37 0.32 0.21 -0.55 7.97 8.31 2dmwA4 TRP 27 HA -0.10 0.09 0.53 -0.75 4.62 4.38 2dmwA4 TRP 27 HB2 0.01 -0.05 0.11 -0.04 3.23 3.27 2dmwA4 TRP 27 HB3 -0.00 0.06 0.05 -0.04 3.23 3.30 2dmwA4 TRP 27 HD1 -0.07 0.18 0.17 -0.04 7.22 7.46 2dmwA4 TRP 27 HE1 0.01 -0.00 -0.05 -0.04 10.20 10.12 2dmwA4 TRP 27 HE3 -0.00 -0.01 0.08 -0.04 7.59 7.62 2dmwA4 TRP 27 HZ2 0.01 0.07 -0.10 -0.04 7.44 7.38 2dmwA4 TRP 27 HZ3 0.00 -0.03 0.05 -0.04 7.13 7.11 2dmwA4 TRP 27 HH2 0.01 -0.05 -0.02 -0.04 7.19 7.09 2dmwA4 CYS 28 H 0.13 0.15 0.18 -0.55 8.50 8.40 2dmwA4 CYS 28 HA 0.07 0.02 0.54 -0.75 4.58 4.46 2dmwA4 CYS 28 HB2 0.01 0.02 0.13 -0.04 2.97 3.08 2dmwA4 CYS 28 HB3 0.07 0.02 0.21 -0.04 2.97 3.23 2dmwA4 GLY 29 H 0.07 0.14 0.11 -0.55 8.43 8.20 2dmwA4 GLY 29 HA2 0.04 0.12 0.54 -0.51 4.01 4.21 2dmwA4 GLY 29 HA3 0.07 0.02 0.29 -0.51 4.01 3.88 2dmwA4 GLY 30 H -0.07 0.19 0.14 -0.55 8.43 8.14 2dmwA4 GLY 30 HA2 -0.12 0.25 0.85 -0.51 4.01 4.48 2dmwA4 GLY 30 HA3 -0.30 0.04 0.27 -0.51 4.01 3.51 2dmwA4 ASN 31 H -0.22 0.21 0.11 -0.55 8.53 8.08 2dmwA4 ASN 31 HA -0.07 0.09 0.70 -0.75 4.76 4.73 2dmwA4 ASN 31 HB2 -0.08 0.07 0.11 -0.04 2.88 2.94 2dmwA4 ASN 31 HB3 -0.11 0.03 0.19 -0.04 2.79 2.86 2dmwA4 ASN 31 HD21 -0.03 0.05 0.00 -0.04 7.03 7.01 2dmwA4 ASN 31 HD22 -0.02 0.04 -0.04 -0.04 7.74 7.68 2dmwA4 PHE 32 H 0.01 0.24 0.22 -0.55 8.34 8.26 2dmwA4 PHE 32 HA -0.27 0.22 0.85 -0.75 4.62 4.66 2dmwA4 PHE 32 HB2 -0.39 0.07 0.08 -0.04 3.15 2.87 2dmwA4 PHE 32 HB3 -1.49 -0.00 -0.09 -0.04 3.06 1.44 2dmwA4 PHE 32 HD2 -0.14 0.01 -0.03 -0.04 7.28 7.08 2dmwA4 PHE 32 HE2 -0.26 0.04 -0.10 -0.04 7.38 7.02 2dmwA4 PHE 32 HZ -0.74 0.05 -0.11 -0.04 7.32 6.47 2dmwA4 LEU 33 H 0.12 0.12 0.12 -0.55 8.37 8.18 2dmwA4 LEU 33 HA 0.15 0.06 0.26 -0.75 4.35 4.07 2dmwA4 LEU 33 HB2 0.22 0.02 0.10 -0.04 1.64 1.94 2dmwA4 LEU 33 HB3 0.09 0.02 -0.02 -0.04 1.64 1.69 2dmwA4 LEU 33 HG 0.10 0.02 -0.03 -0.04 1.64 1.70 2dmwA4 LEU 33 HD13 0.22 0.00 -0.03 -0.04 0.93 1.08 2dmwA4 LEU 33 HD23 0.10 0.02 -0.05 -0.04 0.89 0.93 2dmwA4 GLU 34 H -0.01 -0.06 -1.08 -0.55 8.60 6.90 2dmwA4 GLU 34 HA -0.00 0.13 0.40 -0.75 4.29 4.06 2dmwA4 GLU 34 HB2 -0.04 0.01 -0.02 -0.04 2.09 2.00 2dmwA4 GLU 34 HB3 -0.02 0.07 -0.07 -0.04 1.99 1.93 2dmwA4 GLU 34 HG2 -0.01 0.06 -0.06 -0.04 2.34 2.29 2dmwA4 GLU 34 HG3 -0.01 -0.12 -0.12 -0.04 2.34 2.05 2dmwA4 VAL 35 H -0.04 0.15 0.00 -0.55 8.24 7.81 2dmwA4 VAL 35 HA -0.10 0.07 0.34 -0.75 4.13 3.68 2dmwA4 VAL 35 HB -0.06 0.01 0.11 -0.04 2.12 2.14 2dmwA4 VAL 35 HG13 0.12 0.04 -0.11 -0.04 0.97 0.99 2dmwA4 VAL 35 HG23 -0.62 0.00 -0.03 -0.04 0.95 0.26 2dmwA4 THR 36 H -0.08 0.51 -0.32 -0.55 8.28 7.84 2dmwA4 THR 36 HA 0.02 0.05 0.25 -0.75 4.39 3.95 2dmwA4 THR 36 HB 0.00 -0.01 -0.08 -0.04 4.32 4.19 2dmwA4 THR 36 HG23 0.14 0.01 -0.24 -0.04 1.22 1.09 2dmwA4 GLU 37 H 0.01 0.43 -0.20 -0.55 8.60 8.30 2dmwA4 GLU 37 HA 0.01 0.02 0.31 -0.75 4.29 3.87 2dmwA4 GLU 37 HB2 0.01 0.14 0.21 -0.04 2.09 2.40 2dmwA4 GLU 37 HB3 0.01 0.00 -0.03 -0.04 1.99 1.94 2dmwA4 GLU 37 HG2 0.05 -0.07 -0.00 -0.04 2.34 2.28 2dmwA4 GLU 37 HG3 0.06 0.19 0.12 -0.04 2.34 2.67 2dmwA4 GLN 38 H -0.03 0.48 -0.20 -0.55 8.47 8.18 2dmwA4 GLN 38 HA -0.02 0.01 0.31 -0.75 4.36 3.91 2dmwA4 GLN 38 HB2 -0.07 0.10 0.09 -0.04 2.15 2.22 2dmwA4 GLN 38 HB3 -0.04 -0.02 -0.03 -0.04 2.02 1.89 2dmwA4 GLN 38 HG2 -0.02 0.10 0.05 -0.04 2.40 2.49 2dmwA4 GLN 38 HG3 -0.03 -0.08 -0.06 -0.04 2.39 2.18 2dmwA4 GLN 38 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.89 2dmwA4 GLN 38 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.62 2dmwA4 ILE 39 H -0.08 0.44 -0.37 -0.55 8.25 7.69 2dmwA4 ILE 39 HA -0.11 0.03 0.44 -0.75 4.18 3.78 2dmwA4 ILE 39 HB -0.06 0.12 0.12 -0.04 1.89 2.04 2dmwA4 ILE 39 HG12 -0.26 0.23 0.04 -0.04 1.49 1.46 2dmwA4 ILE 39 HG13 -0.40 -0.10 -0.07 -0.04 1.21 0.59 2dmwA4 ILE 39 HG23 -0.14 -0.04 -0.08 -0.04 0.93 0.63 2dmwA4 ILE 39 HD13 -0.54 -0.02 -0.07 -0.04 0.88 0.22 2dmwA4 LEU 40 H -0.04 0.57 -0.05 -0.55 8.37 8.30 2dmwA4 LEU 40 HA -0.08 -0.05 0.41 -0.75 4.35 3.88 2dmwA4 LEU 40 HB2 -0.02 0.13 0.20 -0.04 1.64 1.91 2dmwA4 LEU 40 HB3 -0.04 0.30 0.01 -0.04 1.64 1.87 2dmwA4 LEU 40 HG -0.00 0.08 -0.16 -0.04 1.64 1.52 2dmwA4 LEU 40 HD13 -0.00 -0.05 -0.27 -0.04 0.93 0.56 2dmwA4 LEU 40 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 2dmwA4 ALA 41 H -0.03 0.45 -0.22 -0.55 8.40 8.05 2dmwA4 ALA 41 HA -0.02 0.04 0.31 -0.75 4.34 3.91 2dmwA4 ALA 41 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 2dmwA4 LYS 42 H -0.04 0.30 -0.96 -0.55 8.42 7.17 2dmwA4 LYS 42 HA 0.00 0.10 0.85 -0.75 4.32 4.51 2dmwA4 LYS 42 HB2 -0.01 0.13 0.15 -0.04 1.87 2.10 2dmwA4 LYS 42 HB3 0.06 -0.11 -0.00 -0.04 1.79 1.69 2dmwA4 LYS 42 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.38 2dmwA4 LYS 42 HG3 0.00 0.04 -0.21 -0.04 1.46 1.26 2dmwA4 LYS 42 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 2dmwA4 LYS 42 HD3 0.08 -0.07 -0.03 -0.04 1.68 1.62 2dmwA4 LYS 42 HE2 0.01 0.06 -0.06 -0.04 2.99 2.95 2dmwA4 LYS 42 HE3 0.02 -0.07 -0.07 -0.04 2.99 2.82 2dmwA4 ILE 43 H -0.08 0.38 0.15 -0.55 8.25 8.14 2dmwA4 ILE 43 HA -0.19 -0.02 0.47 -0.75 4.18 3.70 2dmwA4 ILE 43 HB -0.21 0.08 0.19 -0.04 1.89 1.91 2dmwA4 ILE 43 HG12 -0.48 -0.04 -0.03 -0.04 1.49 0.90 2dmwA4 ILE 43 HG13 -0.16 0.22 -0.10 -0.04 1.21 1.12 2dmwA4 ILE 43 HG23 -0.77 -0.02 -0.07 -0.04 0.93 0.03 2dmwA4 ILE 43 HD13 -0.18 -0.05 -0.14 -0.04 0.88 0.47 2dmwA4 PRO 44 HA -0.01 0.10 0.38 -0.51 4.44 4.41 2dmwA4 PRO 44 HB2 0.05 -0.15 0.03 -0.04 2.28 2.17 2dmwA4 PRO 44 HB3 0.04 0.06 0.10 -0.04 2.02 2.18 2dmwA4 PRO 44 HG2 0.14 0.04 0.01 -0.04 2.03 2.18 2dmwA4 PRO 44 HG3 0.11 0.02 0.04 -0.04 2.03 2.16 2dmwA4 PRO 44 HD2 -0.14 0.02 0.21 -0.04 3.68 3.73 2dmwA4 PRO 44 HD3 0.02 0.27 0.25 -0.04 3.65 4.15 2dmwA4 SER 45 H 0.02 0.14 0.07 -0.55 8.46 8.14 2dmwA4 SER 45 HA 0.03 0.22 0.77 -0.75 4.49 4.75 2dmwA4 SER 45 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 2dmwA4 SER 45 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 2dmwA4 GLU 46 H 0.06 0.18 -0.33 -0.55 8.60 7.97 2dmwA4 GLU 46 HA 0.04 0.17 0.89 -0.75 4.29 4.64 2dmwA4 GLU 46 HB2 0.06 0.03 -0.06 -0.04 2.09 2.07 2dmwA4 GLU 46 HB3 0.04 0.03 -0.04 -0.04 1.99 1.98 2dmwA4 GLU 46 HG2 0.03 0.04 -0.06 -0.04 2.34 2.31 2dmwA4 GLU 46 HG3 0.03 0.07 -0.21 -0.04 2.34 2.19 2dmwA4 ASN 47 H 0.04 0.13 0.07 -0.55 8.53 8.22 2dmwA4 ASN 47 HA 0.06 0.04 0.27 -0.75 4.76 4.38 2dmwA4 ASN 47 HB2 0.03 -0.01 0.19 -0.04 2.88 3.05 2dmwA4 ASN 47 HB3 0.03 0.04 0.10 -0.04 2.79 2.92 2dmwA4 ASN 47 HD21 0.03 0.00 0.10 -0.04 7.03 7.12 2dmwA4 ASN 47 HD22 0.03 -0.02 0.04 -0.04 7.74 7.75 2dmwA4 ASN 48 H 0.10 0.28 0.44 -0.55 8.53 8.80 2dmwA4 ASN 48 HA 0.03 -0.01 0.49 -0.75 4.76 4.51 2dmwA4 ASN 48 HB2 0.05 0.14 -0.01 -0.04 2.88 3.02 2dmwA4 ASN 48 HB3 0.09 0.01 -0.21 -0.04 2.79 2.65 2dmwA4 ASN 48 HD21 0.15 -0.03 -0.25 -0.04 7.03 6.85 2dmwA4 ASN 48 HD22 0.08 0.03 -0.15 -0.04 7.74 7.66 2dmwA4 LYS 49 H -0.01 0.17 0.23 -0.55 8.42 8.25 2dmwA4 LYS 49 HA -0.22 0.28 1.06 -0.75 4.32 4.68 2dmwA4 LYS 49 HB2 -0.12 0.07 0.14 -0.04 1.87 1.92 2dmwA4 LYS 49 HB3 -0.08 -0.05 0.06 -0.04 1.79 1.68 2dmwA4 LYS 49 HG2 -0.09 -0.05 0.12 -0.04 1.46 1.40 2dmwA4 LYS 49 HG3 -0.14 -0.01 -0.12 -0.04 1.46 1.14 2dmwA4 LYS 49 HD2 -0.28 -0.01 -0.03 -0.04 1.69 1.33 2dmwA4 LYS 49 HD3 -0.39 0.01 -0.03 -0.04 1.68 1.22 2dmwA4 LYS 49 HE2 -0.08 -0.00 -0.04 -0.04 2.99 2.82 2dmwA4 LYS 49 HE3 -0.09 -0.01 -0.01 -0.04 2.99 2.84 2dmwA4 LEU 50 H -0.61 0.38 0.28 -0.55 8.37 7.87 2dmwA4 LEU 50 HA 0.00 0.08 0.67 -0.75 4.35 4.35 2dmwA4 LEU 50 HB2 0.08 0.11 -0.10 -0.04 1.64 1.68 2dmwA4 LEU 50 HB3 0.17 0.01 -0.05 -0.04 1.64 1.73 2dmwA4 LEU 50 HG 0.04 -0.07 0.02 -0.04 1.64 1.59 2dmwA4 LEU 50 HD13 0.06 0.00 -0.03 -0.04 0.93 0.92 2dmwA4 LEU 50 HD23 0.16 -0.00 -0.49 -0.04 0.89 0.53 2dmwA4 THR 51 H 0.07 0.16 0.14 -0.55 8.28 8.11 2dmwA4 THR 51 HA 0.15 0.14 0.83 -0.75 4.39 4.76 2dmwA4 THR 51 HB 0.10 0.00 0.17 -0.04 4.32 4.55 2dmwA4 THR 51 HG23 0.12 0.00 -0.12 -0.04 1.22 1.18 2dmwA4 TYR 52 H 0.21 0.52 0.33 -0.55 8.29 8.79 2dmwA4 TYR 52 HA 0.06 0.14 0.90 -0.75 4.56 4.90 2dmwA4 TYR 52 HB2 0.19 0.05 0.05 -0.04 3.06 3.31 2dmwA4 TYR 52 HB3 0.13 -0.05 0.15 -0.04 2.98 3.17 2dmwA4 TYR 52 HD2 0.05 0.00 -0.25 -0.04 7.15 6.91 2dmwA4 TYR 52 HE2 0.01 0.04 -0.07 -0.04 6.85 6.78 2dmwA4 SER 53 H 0.08 0.22 0.13 -0.55 8.46 8.34 2dmwA4 SER 53 HA 0.14 0.12 0.93 -0.75 4.49 4.93 2dmwA4 SER 53 HB2 0.06 0.06 0.01 -0.04 3.95 4.04 2dmwA4 SER 53 HB3 0.05 -0.01 -0.00 -0.04 3.93 3.93 2dmwA4 HIS 54 H 0.15 0.38 0.21 -0.55 8.41 8.60 2dmwA4 HIS 54 HA -0.05 0.13 0.94 -0.75 4.63 4.89 2dmwA4 HIS 54 HB2 -0.88 0.00 -0.09 -0.04 3.26 2.26 2dmwA4 HIS 54 HB3 -0.94 -0.00 0.03 -0.04 3.20 2.24 2dmwA4 HIS 54 HD2 -0.33 0.05 -0.04 -0.04 6.97 6.60 2dmwA4 HIS 54 HE1 -0.04 -0.02 -0.05 -0.04 7.75 7.59 2dmwA4 GLY 55 H -0.34 0.15 0.13 -0.55 8.43 7.82 2dmwA4 GLY 55 HA2 -0.05 0.06 0.33 -0.51 4.01 3.84 2dmwA4 GLY 55 HA3 0.06 -0.04 0.37 -0.51 4.01 3.89 2dmwA4 ASN 56 H 0.22 0.10 0.13 -0.55 8.53 8.44 2dmwA4 ASN 56 HA 0.03 0.19 0.75 -0.75 4.76 4.97 2dmwA4 ASN 56 HB2 0.09 -0.01 0.16 -0.04 2.88 3.09 2dmwA4 ASN 56 HB3 -0.08 -0.02 0.22 -0.04 2.79 2.87 2dmwA4 ASN 56 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.00 2dmwA4 ASN 56 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 2dmwA4 TYR 57 H 0.26 0.70 -0.43 -0.55 8.29 8.28 2dmwA4 TYR 57 HA 0.10 0.06 0.83 -0.75 4.56 4.79 2dmwA4 TYR 57 HB2 0.38 -0.02 -0.07 -0.04 3.06 3.31 2dmwA4 TYR 57 HB3 0.11 -0.03 -0.03 -0.04 2.98 2.99 2dmwA4 TYR 57 HD2 0.07 -0.12 -0.39 -0.04 7.15 6.66 2dmwA4 TYR 57 HE2 0.08 -0.02 -0.12 -0.04 6.85 6.75 2dmwA4 LEU 58 H 0.15 0.65 0.24 -0.55 8.37 8.86 2dmwA4 LEU 58 HA 0.14 0.13 0.84 -0.75 4.35 4.70 2dmwA4 LEU 58 HB2 0.13 -0.04 -0.03 -0.04 1.64 1.66 2dmwA4 LEU 58 HB3 -0.29 0.01 -0.08 -0.04 1.64 1.24 2dmwA4 LEU 58 HG 0.09 -0.11 -0.18 -0.04 1.64 1.41 2dmwA4 LEU 58 HD13 0.22 0.03 -0.14 -0.04 0.93 1.01 2dmwA4 LEU 58 HD23 0.08 0.01 -0.09 -0.04 0.89 0.84 2dmwA4 PHE 59 H 0.19 0.65 0.36 -0.55 8.34 8.99 2dmwA4 PHE 59 HA -0.09 0.33 1.07 -0.75 4.62 5.18 2dmwA4 PHE 59 HB2 0.04 0.10 0.21 -0.04 3.15 3.46 2dmwA4 PHE 59 HB3 -0.00 -0.03 0.03 -0.04 3.06 3.02 2dmwA4 PHE 59 HD2 -0.07 -0.02 -0.36 -0.04 7.28 6.78 2dmwA4 PHE 59 HE2 -0.12 -0.01 -0.22 -0.04 7.38 6.98 2dmwA4 PHE 59 HZ -0.25 -0.06 -0.14 -0.04 7.32 6.83 2dmwA4 HIS 60 H -0.04 0.40 0.18 -0.55 8.41 8.41 2dmwA4 HIS 60 HA 0.06 0.15 0.98 -0.75 4.63 5.06 2dmwA4 HIS 60 HB2 -0.14 0.02 0.09 -0.04 3.26 3.19 2dmwA4 HIS 60 HB3 -0.51 0.02 -0.04 -0.04 3.20 2.62 2dmwA4 HIS 60 HD2 -0.07 0.05 -0.11 -0.04 6.97 6.80 2dmwA4 HIS 60 HE1 -0.05 -0.01 -0.10 -0.04 7.75 7.55 2dmwA4 TYR 61 H 0.11 0.31 0.26 -0.55 8.29 8.42 2dmwA4 TYR 61 HA 0.20 0.50 1.03 -0.75 4.56 5.54 2dmwA4 TYR 61 HB2 0.14 -0.02 -0.13 -0.04 3.06 3.01 2dmwA4 TYR 61 HB3 0.16 -0.05 -0.11 -0.04 2.98 2.94 2dmwA4 TYR 61 HD2 0.17 -0.01 -0.29 -0.04 7.15 6.98 2dmwA4 TYR 61 HE2 0.14 0.09 0.00 -0.04 6.85 7.04 2dmwA4 ILE 62 H 0.36 0.35 0.24 -0.55 8.25 8.65 2dmwA4 ILE 62 HA 0.13 0.13 1.00 -0.75 4.18 4.69 2dmwA4 ILE 62 HB 0.13 0.01 0.07 -0.04 1.89 2.06 2dmwA4 ILE 62 HG12 0.15 -0.00 -0.10 -0.04 1.49 1.49 2dmwA4 ILE 62 HG13 0.32 -0.07 -0.39 -0.04 1.21 1.03 2dmwA4 ILE 62 HG23 0.03 0.03 -0.16 -0.04 0.93 0.79 2dmwA4 ILE 62 HD13 0.20 0.00 -0.08 -0.04 0.88 0.95 2dmwA4 CYS 63 H 0.18 0.18 0.12 -0.55 8.50 8.43 2dmwA4 CYS 63 HA 0.24 0.29 0.83 -0.75 4.58 5.18 2dmwA4 CYS 63 HB2 0.28 0.13 0.04 -0.04 2.97 3.38 2dmwA4 CYS 63 HB3 0.16 -0.20 0.18 -0.04 2.97 3.07 2dmwA4 GLN 64 H 0.20 0.51 0.19 -0.55 8.47 8.82 2dmwA4 GLN 64 HA 0.08 0.01 0.53 -0.75 4.36 4.23 2dmwA4 GLN 64 HB2 0.06 0.12 -0.31 -0.04 2.15 1.98 2dmwA4 GLN 64 HB3 0.13 0.05 -0.09 -0.04 2.02 2.07 2dmwA4 GLN 64 HG2 0.02 0.02 -0.10 -0.04 2.40 2.29 2dmwA4 GLN 64 HG3 0.07 -0.00 -0.15 -0.04 2.39 2.26 2dmwA4 GLN 64 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 2dmwA4 GLN 64 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 2dmwA4 ASP 65 H 0.07 0.17 0.11 -0.55 8.40 8.20 2dmwA4 ASP 65 HA 0.05 0.05 0.31 -0.75 4.63 4.29 2dmwA4 ASP 65 HB2 0.08 -0.04 -0.15 -0.04 2.71 2.56 2dmwA4 ASP 65 HB3 0.12 0.13 0.08 -0.04 2.70 2.99 2dmwA4 ARG 66 H 0.07 -0.03 -0.44 -0.55 8.46 7.50 2dmwA4 ARG 66 HA 0.04 0.04 0.18 -0.75 4.34 3.85 2dmwA4 ARG 66 HB2 0.03 0.29 0.17 -0.04 1.90 2.35 2dmwA4 ARG 66 HB3 0.02 -0.02 0.18 -0.04 1.80 1.94 2dmwA4 ARG 66 HG2 0.03 -0.17 -0.44 -0.04 1.67 1.05 2dmwA4 ARG 66 HG3 0.02 0.03 -0.09 -0.04 1.67 1.59 2dmwA4 ARG 66 HD2 0.02 0.07 0.05 -0.04 3.22 3.32 2dmwA4 ARG 66 HD3 0.03 -0.07 -0.00 -0.04 3.22 3.14 2dmwA4 ILE 67 H 0.10 0.27 -0.35 -0.55 8.25 7.72 2dmwA4 ILE 67 HA -0.11 0.11 0.91 -0.75 4.18 4.34 2dmwA4 ILE 67 HB 0.21 0.03 0.05 -0.04 1.89 2.14 2dmwA4 ILE 67 HG12 0.08 0.13 -0.54 -0.04 1.49 1.12 2dmwA4 ILE 67 HG13 0.18 -0.10 -0.09 -0.04 1.21 1.17 2dmwA4 ILE 67 HG23 -0.72 -0.03 -0.16 -0.04 0.93 -0.02 2dmwA4 ILE 67 HD13 0.03 0.01 -0.12 -0.04 0.88 0.76 2dmwA4 VAL 68 H -0.21 0.25 0.11 -0.55 8.24 7.85 2dmwA4 VAL 68 HA 0.13 0.27 0.91 -0.75 4.13 4.68 2dmwA4 VAL 68 HB -0.10 0.26 0.26 -0.04 2.12 2.50 2dmwA4 VAL 68 HG13 -0.01 -0.03 -0.12 -0.04 0.97 0.77 2dmwA4 VAL 68 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.83 2dmwA4 TYR 69 H 0.38 0.36 0.22 -0.55 8.29 8.70 2dmwA4 TYR 69 HA 0.03 0.26 1.13 -0.75 4.56 5.23 2dmwA4 TYR 69 HB2 0.09 -0.07 0.25 -0.04 3.06 3.29 2dmwA4 TYR 69 HB3 0.05 0.01 0.05 -0.04 2.98 3.05 2dmwA4 TYR 69 HD2 0.02 0.17 -0.03 -0.04 7.15 7.27 2dmwA4 TYR 69 HE2 -0.08 0.06 -0.07 -0.04 6.85 6.72 2dmwA4 LEU 70 H 0.11 0.29 0.17 -0.55 8.37 8.39 2dmwA4 LEU 70 HA 0.21 0.26 0.79 -0.75 4.35 4.86 2dmwA4 LEU 70 HB2 0.12 0.03 -0.05 -0.04 1.64 1.70 2dmwA4 LEU 70 HB3 0.12 -0.06 -0.02 -0.04 1.64 1.64 2dmwA4 LEU 70 HG 0.13 -0.00 -0.11 -0.04 1.64 1.63 2dmwA4 LEU 70 HD13 0.17 0.02 -0.12 -0.04 0.93 0.95 2dmwA4 LEU 70 HD23 -0.15 -0.02 -0.36 -0.04 0.89 0.32 2dmwA4 CYS 71 H 0.05 0.26 0.20 -0.55 8.50 8.46 2dmwA4 CYS 71 HA 0.09 0.10 0.69 -0.75 4.58 4.70 2dmwA4 CYS 71 HB2 0.05 0.11 0.19 -0.04 2.97 3.28 2dmwA4 CYS 71 HB3 0.20 0.01 -0.11 -0.04 2.97 3.02 2dmwA4 ILE 72 H -0.13 0.33 0.29 -0.55 8.25 8.19 2dmwA4 ILE 72 HA -0.61 0.34 0.99 -0.75 4.18 4.15 2dmwA4 ILE 72 HB -0.82 -0.13 0.17 -0.04 1.89 1.07 2dmwA4 ILE 72 HG12 -1.66 0.08 -0.14 -0.04 1.49 -0.27 2dmwA4 ILE 72 HG13 -0.91 -0.06 -0.29 -0.04 1.21 -0.09 2dmwA4 ILE 72 HG23 -0.72 0.01 -0.17 -0.04 0.93 0.01 2dmwA4 ILE 72 HD13 -1.78 -0.01 -0.09 -0.04 0.88 -1.05 2dmwA4 THR 73 H -0.07 0.51 0.31 -0.55 8.28 8.48 2dmwA4 THR 73 HA -0.11 0.15 0.75 -0.75 4.39 4.43 2dmwA4 THR 73 HB -0.35 -0.01 -0.04 -0.04 4.32 3.88 2dmwA4 THR 73 HG23 -0.30 0.05 -0.28 -0.04 1.22 0.66 2dmwA4 ASP 74 H -0.10 0.18 0.02 -0.55 8.40 7.95 2dmwA4 ASP 74 HA -0.35 0.20 0.69 -0.75 4.63 4.42 2dmwA4 ASP 74 HB2 -0.12 -0.03 0.01 -0.04 2.71 2.53 2dmwA4 ASP 74 HB3 -0.19 0.09 0.08 -0.04 2.70 2.63 2dmwA4 ASP 75 H -0.13 0.27 0.10 -0.55 8.40 8.10 2dmwA4 ASP 75 HA 0.06 0.04 0.23 -0.75 4.63 4.21 2dmwA4 ASP 75 HB2 -0.03 0.03 0.04 -0.04 2.71 2.71 2dmwA4 ASP 75 HB3 -0.02 -0.06 0.05 -0.04 2.70 2.63 2dmwA4 ASP 76 H -0.01 -0.00 -0.26 -0.55 8.40 7.58 2dmwA4 ASP 76 HA 0.01 0.01 0.29 -0.75 4.63 4.19 2dmwA4 ASP 76 HB2 0.00 -0.01 0.05 -0.04 2.71 2.72 2dmwA4 ASP 76 HB3 0.02 -0.09 -0.01 -0.04 2.70 2.58 2dmwA4 PHE 77 H 0.17 0.20 -0.37 -0.55 8.34 7.78 2dmwA4 PHE 77 HA -0.03 -0.03 0.32 -0.75 4.62 4.12 2dmwA4 PHE 77 HB2 -0.03 -0.03 0.04 -0.04 3.15 3.09 2dmwA4 PHE 77 HB3 -0.01 -0.02 -0.20 -0.04 3.06 2.79 2dmwA4 PHE 77 HD2 -0.06 0.12 -0.01 -0.04 7.28 7.29 2dmwA4 PHE 77 HE2 -0.08 0.06 -0.09 -0.04 7.38 7.23 2dmwA4 PHE 77 HZ -0.09 0.08 -0.02 -0.04 7.32 7.25 2dmwA4 GLU 78 H -0.91 0.07 0.17 -0.55 8.60 7.39 2dmwA4 GLU 78 HA -0.12 0.24 0.82 -0.75 4.29 4.48 2dmwA4 GLU 78 HB2 -0.22 0.15 0.13 -0.04 2.09 2.10 2dmwA4 GLU 78 HB3 -0.40 -0.10 0.20 -0.04 1.99 1.66 2dmwA4 GLU 78 HG2 -0.14 0.00 0.03 -0.04 2.34 2.19 2dmwA4 GLU 78 HG3 -0.12 -0.20 -0.12 -0.04 2.34 1.86 2dmwA4 ARG 79 H -0.05 0.29 0.15 -0.55 8.46 8.30 2dmwA4 ARG 79 HA -0.27 0.08 0.26 -0.75 4.34 3.66 2dmwA4 ARG 79 HB2 0.02 -0.07 0.15 -0.04 1.90 1.96 2dmwA4 ARG 79 HB3 0.04 0.03 -0.02 -0.04 1.80 1.82 2dmwA4 ARG 79 HG2 0.15 0.01 0.02 -0.04 1.67 1.81 2dmwA4 ARG 79 HG3 0.05 0.08 0.10 -0.04 1.67 1.86 2dmwA4 ARG 79 HD2 0.09 -0.02 0.02 -0.04 3.22 3.27 2dmwA4 ARG 79 HD3 0.16 -0.01 -0.01 -0.04 3.22 3.32 2dmwA4 SER 80 H -0.03 0.12 -0.16 -0.55 8.46 7.84 2dmwA4 SER 80 HA 0.14 0.06 0.32 -0.75 4.49 4.25 2dmwA4 SER 80 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 2dmwA4 SER 80 HB3 -0.06 -0.04 0.06 -0.04 3.93 3.85 2dmwA4 ARG 81 H -0.19 0.08 -0.18 -0.55 8.46 7.63 2dmwA4 ARG 81 HA -0.08 0.01 0.36 -0.75 4.34 3.88 2dmwA4 ARG 81 HB2 -0.93 0.13 0.17 -0.04 1.90 1.23 2dmwA4 ARG 81 HB3 -0.35 0.02 0.06 -0.04 1.80 1.49 2dmwA4 ARG 81 HG2 -0.29 -0.09 0.12 -0.04 1.67 1.37 2dmwA4 ARG 81 HG3 -0.55 0.01 0.12 -0.04 1.67 1.20 2dmwA4 ARG 81 HD2 -0.14 0.04 0.07 -0.04 3.22 3.14 2dmwA4 ARG 81 HD3 -0.13 -0.05 0.04 -0.04 3.22 3.05 2dmwA4 ALA 82 H -0.10 0.50 -0.28 -0.55 8.40 7.97 2dmwA4 ALA 82 HA 0.24 -0.04 0.37 -0.75 4.34 4.16 2dmwA4 ALA 82 HB3 -0.40 0.03 0.01 -0.04 1.41 1.01 2dmwA4 PHE 83 H -0.22 0.52 -0.01 -0.55 8.34 8.08 2dmwA4 PHE 83 HA 0.00 0.00 0.35 -0.75 4.62 4.22 2dmwA4 PHE 83 HB2 -0.06 0.09 0.12 -0.04 3.15 3.26 2dmwA4 PHE 83 HB3 -0.03 -0.03 -0.03 -0.04 3.06 2.92 2dmwA4 PHE 83 HD2 -0.03 -0.02 -0.13 -0.04 7.28 7.06 2dmwA4 PHE 83 HE2 0.01 0.00 -0.13 -0.04 7.38 7.22 2dmwA4 PHE 83 HZ 0.07 -0.02 -0.13 -0.04 7.32 7.21 2dmwA4 ASN 84 H 0.10 0.66 -0.25 -0.55 8.53 8.49 2dmwA4 ASN 84 HA 0.03 -0.00 0.36 -0.75 4.76 4.39 2dmwA4 ASN 84 HB2 0.02 0.21 0.23 -0.04 2.88 3.30 2dmwA4 ASN 84 HB3 -0.01 -0.02 -0.01 -0.04 2.79 2.71 2dmwA4 ASN 84 HD21 0.01 -0.09 -0.15 -0.04 7.03 6.76 2dmwA4 ASN 84 HD22 0.05 0.57 -0.09 -0.04 7.74 8.24 2dmwA4 PHE 85 H 0.17 0.59 0.06 -0.55 8.34 8.60 2dmwA4 PHE 85 HA -0.09 0.00 0.37 -0.75 4.62 4.15 2dmwA4 PHE 85 HB2 -0.09 0.02 0.10 -0.04 3.15 3.14 2dmwA4 PHE 85 HB3 0.03 0.11 0.17 -0.04 3.06 3.33 2dmwA4 PHE 85 HD2 0.18 0.04 -0.09 -0.04 7.28 7.37 2dmwA4 PHE 85 HE2 0.10 -0.01 -0.16 -0.04 7.38 7.28 2dmwA4 PHE 85 HZ 0.06 0.02 -0.11 -0.04 7.32 7.24 2dmwA4 LEU 86 H 0.21 0.53 -0.20 -0.55 8.37 8.37 2dmwA4 LEU 86 HA -0.22 -0.03 0.32 -0.75 4.35 3.67 2dmwA4 LEU 86 HB2 0.14 0.10 0.11 -0.04 1.64 1.95 2dmwA4 LEU 86 HB3 0.07 -0.04 -0.02 -0.04 1.64 1.61 2dmwA4 LEU 86 HG 0.29 0.06 0.04 -0.04 1.64 1.99 2dmwA4 LEU 86 HD13 0.18 0.03 -0.08 -0.04 0.93 1.03 2dmwA4 LEU 86 HD23 0.25 -0.03 -0.11 -0.04 0.89 0.96 2dmwA4 ASN 87 H -0.01 0.63 -0.25 -0.55 8.53 8.35 2dmwA4 ASN 87 HA -0.12 -0.04 0.39 -0.75 4.76 4.24 2dmwA4 ASN 87 HB2 -0.02 0.21 0.22 -0.04 2.88 3.25 2dmwA4 ASN 87 HB3 -0.05 -0.08 -0.02 -0.04 2.79 2.60 2dmwA4 ASN 87 HD21 -0.03 -0.02 -0.05 -0.04 7.03 6.89 2dmwA4 ASN 87 HD22 -0.05 -0.06 -0.05 -0.04 7.74 7.54 2dmwA4 GLU 88 H -0.12 0.58 -0.15 -0.55 8.60 8.36 2dmwA4 GLU 88 HA -0.06 0.00 0.38 -0.75 4.29 3.86 2dmwA4 GLU 88 HB2 -0.14 0.22 0.26 -0.04 2.09 2.39 2dmwA4 GLU 88 HB3 -0.02 -0.05 -0.00 -0.04 1.99 1.88 2dmwA4 GLU 88 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.25 2dmwA4 GLU 88 HG3 -0.04 0.10 -0.02 -0.04 2.34 2.33 2dmwA4 ILE 89 H -0.33 0.55 0.02 -0.55 8.25 7.94 2dmwA4 ILE 89 HA -0.02 0.01 0.41 -0.75 4.18 3.83 2dmwA4 ILE 89 HB 0.04 -0.06 -0.06 -0.04 1.89 1.78 2dmwA4 ILE 89 HG12 -0.79 0.28 0.06 -0.04 1.49 0.99 2dmwA4 ILE 89 HG13 -0.22 0.09 0.01 -0.04 1.21 1.05 2dmwA4 ILE 89 HG23 -0.29 -0.01 -0.03 -0.04 0.93 0.56 2dmwA4 ILE 89 HD13 -0.24 -0.02 -0.12 -0.04 0.88 0.45 2dmwA4 LYS 90 H -0.24 0.63 -0.21 -0.55 8.42 8.05 2dmwA4 LYS 90 HA -0.56 -0.04 0.32 -0.75 4.32 3.27 2dmwA4 LYS 90 HB2 -0.82 0.01 0.06 -0.04 1.87 1.09 2dmwA4 LYS 90 HB3 -0.32 0.04 0.20 -0.04 1.79 1.67 2dmwA4 LYS 90 HG2 -0.33 -0.03 -0.43 -0.04 1.46 0.62 2dmwA4 LYS 90 HG3 -1.29 -0.01 -0.09 -0.04 1.46 0.03 2dmwA4 LYS 90 HD2 -0.16 -0.02 -0.22 -0.04 1.69 1.25 2dmwA4 LYS 90 HD3 -0.24 -0.01 -0.16 -0.04 1.68 1.22 2dmwA4 LYS 90 HE2 -0.08 -0.04 -0.08 -0.04 2.99 2.75 2dmwA4 LYS 90 HE3 -0.14 0.07 0.01 -0.04 2.99 2.89 2dmwA4 LYS 91 H -0.11 0.65 -0.26 -0.55 8.42 8.14 2dmwA4 LYS 91 HA -0.02 0.00 0.43 -0.75 4.32 3.98 2dmwA4 LYS 91 HB2 -0.05 0.27 0.18 -0.04 1.87 2.23 2dmwA4 LYS 91 HB3 -0.03 -0.06 -0.05 -0.04 1.79 1.61 2dmwA4 LYS 91 HG2 -0.04 -0.07 -0.00 -0.04 1.46 1.31 2dmwA4 LYS 91 HG3 -0.06 0.08 0.03 -0.04 1.46 1.47 2dmwA4 LYS 91 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.61 2dmwA4 LYS 91 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 2dmwA4 LYS 91 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2dmwA4 LYS 91 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89 2dmwA4 ARG 92 H 0.01 0.48 -0.16 -0.55 8.46 8.23 2dmwA4 ARG 92 HA -0.02 0.03 0.37 -0.75 4.34 3.97 2dmwA4 ARG 92 HB2 0.07 0.08 0.21 -0.04 1.90 2.22 2dmwA4 ARG 92 HB3 0.07 -0.08 -0.02 -0.04 1.80 1.72 2dmwA4 ARG 92 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.61 2dmwA4 ARG 92 HG3 -0.00 0.16 0.01 -0.04 1.67 1.80 2dmwA4 ARG 92 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.11 2dmwA4 ARG 92 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.12 2dmwA4 PHE 93 H 0.25 0.74 -0.25 -0.55 8.34 8.52 2dmwA4 PHE 93 HA -0.04 -0.06 0.48 -0.75 4.62 4.24 2dmwA4 PHE 93 HB2 0.21 0.03 0.03 -0.04 3.15 3.38 2dmwA4 PHE 93 HB3 0.20 0.12 0.10 -0.04 3.06 3.45 2dmwA4 PHE 93 HD2 -0.83 0.01 -0.20 -0.04 7.28 6.22 2dmwA4 PHE 93 HE2 -0.37 0.01 -0.04 -0.04 7.38 6.94 2dmwA4 PHE 93 HZ -0.18 -0.01 -0.00 -0.04 7.32 7.08 2dmwA4 GLN 94 H 0.31 0.60 0.00 -0.55 8.47 8.84 2dmwA4 GLN 94 HA 0.17 -0.03 0.33 -0.75 4.36 4.07 2dmwA4 GLN 94 HB2 0.10 -0.06 0.03 -0.04 2.15 2.18 2dmwA4 GLN 94 HB3 0.24 0.05 0.06 -0.04 2.02 2.33 2dmwA4 GLN 94 HG2 0.07 0.10 0.25 -0.04 2.40 2.78 2dmwA4 GLN 94 HG3 0.03 -0.02 -0.14 -0.04 2.39 2.23 2dmwA4 GLN 94 HE21 -0.00 0.01 -0.05 -0.04 6.97 6.89 2dmwA4 GLN 94 HE22 -0.02 -0.04 -0.11 -0.04 7.69 7.49 2dmwA4 THR 95 H -0.00 0.28 -0.79 -0.55 8.28 7.22 2dmwA4 THR 95 HA -0.04 0.07 0.71 -0.75 4.39 4.37 2dmwA4 THR 95 HB -0.05 0.07 0.08 -0.04 4.32 4.38 2dmwA4 THR 95 HG23 -0.05 -0.04 -0.00 -0.04 1.22 1.09 2dmwA4 THR 96 H -0.20 0.33 -0.13 -0.55 8.28 7.74 2dmwA4 THR 96 HA -0.26 0.11 0.81 -0.75 4.39 4.30 2dmwA4 THR 96 HB -0.74 -0.05 0.31 -0.04 4.32 3.79 2dmwA4 THR 96 HG23 -1.15 -0.04 -0.10 -0.04 1.22 -0.11 2dmwA4 TYR 97 H -0.69 0.27 0.26 -0.55 8.29 7.58 2dmwA4 TYR 97 HA -0.28 0.14 0.84 -0.75 4.56 4.50 2dmwA4 TYR 97 HB2 -1.36 0.01 0.13 -0.04 3.06 1.81 2dmwA4 TYR 97 HB3 -0.45 -0.04 0.15 -0.04 2.98 2.59 2dmwA4 TYR 97 HD2 -0.30 0.05 -0.07 -0.04 7.15 6.79 2dmwA4 TYR 97 HE2 0.13 0.01 -0.08 -0.04 6.85 6.87 2dmwA4 GLY 98 H -0.20 0.20 -0.59 -0.55 8.43 7.30 2dmwA4 GLY 98 HA2 0.01 0.08 0.43 -0.51 4.01 4.02 2dmwA4 GLY 98 HA3 -0.01 0.30 0.37 -0.51 4.01 4.16 2dmwA4 SER 99 H -0.04 0.25 0.00 -0.55 8.46 8.12 2dmwA4 SER 99 HA 0.00 0.10 0.35 -0.75 4.49 4.19 2dmwA4 SER 99 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.98 2dmwA4 SER 99 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.88 2dmwA4 ARG 100 H -0.03 0.11 -0.34 -0.55 8.46 7.64 2dmwA4 ARG 100 HA -0.01 0.03 0.40 -0.75 4.34 4.01 2dmwA4 ARG 100 HB2 -0.04 0.02 -0.01 -0.04 1.90 1.83 2dmwA4 ARG 100 HB3 -0.03 0.00 -0.02 -0.04 1.80 1.71 2dmwA4 ARG 100 HG2 -0.01 -0.00 0.05 -0.04 1.67 1.66 2dmwA4 ARG 100 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 2dmwA4 ARG 100 HD2 0.03 0.08 0.05 -0.04 3.22 3.33 2dmwA4 ARG 100 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.17 2dmwA4 ALA 101 H -0.04 0.22 -0.58 -0.55 8.40 7.45 2dmwA4 ALA 101 HA 0.04 -0.05 0.29 -0.75 4.34 3.87 2dmwA4 ALA 101 HB3 0.17 0.08 0.14 -0.04 1.41 1.76 2dmwA4 GLN 102 H 0.02 0.32 -0.58 -0.55 8.47 7.68 2dmwA4 GLN 102 HA 0.02 0.05 0.49 -0.75 4.36 4.16 2dmwA4 GLN 102 HB2 0.01 0.12 0.13 -0.04 2.15 2.37 2dmwA4 GLN 102 HB3 0.01 -0.08 0.05 -0.04 2.02 1.96 2dmwA4 GLN 102 HG2 0.03 0.03 -0.01 -0.04 2.40 2.41 2dmwA4 GLN 102 HG3 0.02 -0.08 0.04 -0.04 2.39 2.33 2dmwA4 GLN 102 HE21 0.01 -0.05 0.02 -0.04 6.97 6.91 2dmwA4 GLN 102 HE22 0.01 0.02 0.05 -0.04 7.69 7.73 2dmwA4 THR 103 H 0.00 0.18 -0.09 -0.55 8.28 7.82 2dmwA4 THR 103 HA 0.00 0.12 0.81 -0.75 4.39 4.56 2dmwA4 THR 103 HB -0.00 -0.05 0.01 -0.04 4.32 4.24 2dmwA4 THR 103 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 2dmwA4 ALA 104 H -0.01 0.17 0.22 -0.55 8.40 8.24 2dmwA4 ALA 104 HA -0.01 -0.06 0.34 -0.75 4.34 3.86 2dmwA4 ALA 104 HB3 -0.02 -0.07 -0.01 -0.04 1.41 1.26 2dmwA4 PRO 105 HA 0.01 0.16 0.46 -0.51 4.44 4.56 2dmwA4 PRO 105 HB2 0.03 0.12 0.04 -0.04 2.28 2.43 2dmwA4 PRO 105 HB3 0.02 0.00 0.13 -0.04 2.02 2.13 2dmwA4 PRO 105 HG2 0.01 -0.02 -0.03 -0.04 2.03 1.95 2dmwA4 PRO 105 HG3 0.01 0.00 0.06 -0.04 2.03 2.06 2dmwA4 PRO 105 HD2 -0.01 -0.04 0.19 -0.04 3.68 3.78 2dmwA4 PRO 105 HD3 -0.00 0.13 0.15 -0.04 3.65 3.88 2dmwA4 PRO 106 HA -0.06 0.02 0.47 -0.51 4.44 4.35 2dmwA4 PRO 106 HB2 0.19 0.04 0.03 -0.04 2.28 2.49 2dmwA4 PRO 106 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 2dmwA4 PRO 106 HG2 0.12 0.01 0.12 -0.04 2.03 2.23 2dmwA4 PRO 106 HG3 0.07 0.03 0.10 -0.04 2.03 2.18 2dmwA4 PRO 106 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 2dmwA4 PRO 106 HD3 0.02 0.19 0.20 -0.04 3.65 4.02 2dmwA4 TYR 107 H -0.24 0.19 0.43 -0.55 8.29 8.12 2dmwA4 TYR 107 HA 0.01 0.22 0.45 -0.75 4.56 4.49 2dmwA4 TYR 107 HB2 0.00 0.24 0.03 -0.04 3.06 3.29 2dmwA4 TYR 107 HB3 0.01 -0.09 0.24 -0.04 2.98 3.10 2dmwA4 TYR 107 HD2 0.01 -0.02 -0.12 -0.04 7.15 6.98 2dmwA4 TYR 107 HE2 0.01 -0.06 -0.02 -0.04 6.85 6.75 2dmwA4 ALA 108 H 0.01 0.11 -0.04 -0.55 8.40 7.93 2dmwA4 ALA 108 HA 0.03 0.23 0.88 -0.75 4.34 4.73 2dmwA4 ALA 108 HB3 -0.01 0.12 -0.02 -0.04 1.41 1.46 2dmwA4 MET 109 H -0.05 0.23 0.04 -0.55 8.47 8.14 2dmwA4 MET 109 HA -0.12 0.12 0.64 -0.75 4.52 4.40 2dmwA4 MET 109 HB2 -0.17 0.07 0.12 -0.04 2.15 2.14 2dmwA4 MET 109 HB3 -0.45 -0.07 0.19 -0.04 2.03 1.65 2dmwA4 MET 109 HG2 -0.49 0.02 0.03 -0.04 2.63 2.15 2dmwA4 MET 109 HG3 -0.23 0.02 -0.04 -0.04 2.56 2.27 2dmwA4 MET 109 HE3 -0.12 0.01 -0.07 -0.04 2.10 1.88 2dmwA4 ASN 110 H 0.02 0.46 -0.75 -0.55 8.53 7.72 2dmwA4 ASN 110 HA 0.12 0.07 0.62 -0.75 4.76 4.82 2dmwA4 ASN 110 HB2 0.11 0.06 0.09 -0.04 2.88 3.10 2dmwA4 ASN 110 HB3 0.09 0.11 -0.01 -0.04 2.79 2.94 2dmwA4 ASN 110 HD21 0.16 -0.15 0.12 -0.04 7.03 7.13 2dmwA4 ASN 110 HD22 0.11 0.11 0.10 -0.04 7.74 8.02 2dmwA4 SER 111 H 0.02 0.20 0.01 -0.55 8.46 8.14 2dmwA4 SER 111 HA 0.03 0.13 0.42 -0.75 4.49 4.32 2dmwA4 SER 111 HB2 -0.00 -0.06 0.18 -0.04 3.95 4.03 2dmwA4 SER 111 HB3 0.01 0.06 0.01 -0.04 3.93 3.96 2dmwA4 GLU 112 H -0.02 0.12 -0.06 -0.55 8.60 8.09 2dmwA4 GLU 112 HA 0.03 0.09 0.32 -0.75 4.29 3.97 2dmwA4 GLU 112 HB2 -0.18 -0.05 0.06 -0.04 2.09 1.88 2dmwA4 GLU 112 HB3 0.03 0.06 -0.05 -0.04 1.99 2.00 2dmwA4 GLU 112 HG2 -0.07 0.06 0.02 -0.04 2.34 2.31 2dmwA4 GLU 112 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 2dmwA4 PHE 113 H 0.13 0.17 -0.39 -0.55 8.34 7.70 2dmwA4 PHE 113 HA 0.14 0.02 0.37 -0.75 4.62 4.39 2dmwA4 PHE 113 HB2 0.09 0.20 0.15 -0.04 3.15 3.54 2dmwA4 PHE 113 HB3 0.07 0.01 0.05 -0.04 3.06 3.15 2dmwA4 PHE 113 HD2 0.26 -0.01 -0.06 -0.04 7.28 7.42 2dmwA4 PHE 113 HE2 0.17 0.01 -0.08 -0.04 7.38 7.45 2dmwA4 PHE 113 HZ 0.22 0.04 -0.11 -0.04 7.32 7.43 2dmwA4 SER 114 H 0.14 0.48 -0.21 -0.55 8.46 8.33 2dmwA4 SER 114 HA -0.07 -0.06 0.29 -0.75 4.49 3.89 2dmwA4 SER 114 HB2 0.09 0.02 0.19 -0.04 3.95 4.21 2dmwA4 SER 114 HB3 0.04 0.12 0.29 -0.04 3.93 4.34 2dmwA4 SER 115 H -0.03 0.49 -0.39 -0.55 8.46 7.98 2dmwA4 SER 115 HA -0.11 0.00 0.44 -0.75 4.49 4.07 2dmwA4 SER 115 HB2 -0.02 0.00 0.08 -0.04 3.95 3.97 2dmwA4 SER 115 HB3 -0.02 0.10 0.12 -0.04 3.93 4.09 2dmwA4 VAL 116 H -0.07 0.46 0.04 -0.55 8.24 8.12 2dmwA4 VAL 116 HA -0.07 -0.01 0.39 -0.75 4.13 3.69 2dmwA4 VAL 116 HB -0.17 0.01 0.21 -0.04 2.12 2.13 2dmwA4 VAL 116 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.77 2dmwA4 VAL 116 HG23 0.11 0.06 0.04 -0.04 0.95 1.12 2dmwA4 LEU 117 H -0.47 0.72 -0.07 -0.55 8.37 8.01 2dmwA4 LEU 117 HA -0.23 -0.04 0.33 -0.75 4.35 3.66 2dmwA4 LEU 117 HB2 -0.63 0.11 0.02 -0.04 1.64 1.11 2dmwA4 LEU 117 HB3 -0.25 0.04 -0.06 -0.04 1.64 1.33 2dmwA4 LEU 117 HG -1.39 -0.04 -0.07 -0.04 1.64 0.10 2dmwA4 LEU 117 HD13 -0.02 0.04 -0.09 -0.04 0.93 0.82 2dmwA4 LEU 117 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.66 2dmwA4 ALA 118 H -0.70 0.53 -0.19 -0.55 8.40 7.50 2dmwA4 ALA 118 HA 0.01 -0.02 0.33 -0.75 4.34 3.90 2dmwA4 ALA 118 HB3 -0.16 0.06 0.12 -0.04 1.41 1.38 2dmwA4 ALA 119 H -0.11 0.54 -0.24 -0.55 8.40 8.03 2dmwA4 ALA 119 HA -0.00 -0.04 0.41 -0.75 4.34 3.96 2dmwA4 ALA 119 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 2dmwA4 GLN 120 H -0.03 0.50 -0.10 -0.55 8.47 8.30 2dmwA4 GLN 120 HA -0.29 -0.02 0.40 -0.75 4.36 3.70 2dmwA4 GLN 120 HB2 0.17 0.14 0.18 -0.04 2.15 2.59 2dmwA4 GLN 120 HB3 0.40 -0.07 -0.02 -0.04 2.02 2.29 2dmwA4 GLN 120 HG2 -0.02 0.08 0.00 -0.04 2.40 2.42 2dmwA4 GLN 120 HG3 -0.00 -0.07 -0.05 -0.04 2.39 2.23 2dmwA4 GLN 120 HE21 -0.05 0.01 -0.10 -0.04 6.97 6.78 2dmwA4 GLN 120 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.58 2dmwA4 LEU 121 H 0.15 0.70 -0.04 -0.55 8.37 8.63 2dmwA4 LEU 121 HA 0.02 -0.06 0.33 -0.75 4.35 3.88 2dmwA4 LEU 121 HB2 0.33 0.06 0.08 -0.04 1.64 2.08 2dmwA4 LEU 121 HB3 0.54 0.05 -0.08 -0.04 1.64 2.11 2dmwA4 LEU 121 HG 0.11 -0.07 -0.09 -0.04 1.64 1.55 2dmwA4 LEU 121 HD13 0.40 -0.02 -0.14 -0.04 0.93 1.13 2dmwA4 LEU 121 HD23 -0.19 -0.01 -0.26 -0.04 0.89 0.40 2dmwA4 LYS 122 H 0.20 0.60 -0.13 -0.55 8.42 8.54 2dmwA4 LYS 122 HA 0.30 0.30 0.43 -0.75 4.32 4.59 2dmwA4 LYS 122 HB2 0.22 0.06 0.11 -0.04 1.87 2.22 2dmwA4 LYS 122 HB3 0.11 -0.09 0.14 -0.04 1.79 1.91 2dmwA4 LYS 122 HG2 0.16 -0.01 -0.15 -0.04 1.46 1.41 2dmwA4 LYS 122 HG3 0.36 -0.04 -0.01 -0.04 1.46 1.73 2dmwA4 LYS 122 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.67 2dmwA4 LYS 122 HD3 0.05 -0.00 -0.04 -0.04 1.68 1.65 2dmwA4 LYS 122 HE2 0.07 -0.01 -0.03 -0.04 2.99 2.99 2dmwA4 LYS 122 HE3 0.15 -0.04 0.00 -0.04 2.99 3.06 2dmwA4 HIS 123 H 0.11 0.49 0.05 -0.55 8.41 8.51 2dmwA4 HIS 123 HA 0.01 -0.08 0.27 -0.75 4.63 4.08 2dmwA4 HIS 123 HB2 -0.07 0.05 0.15 -0.04 3.26 3.36 2dmwA4 HIS 123 HB3 -0.25 -0.02 0.12 -0.04 3.20 3.01 2dmwA4 HIS 123 HD2 -0.03 -0.02 -0.04 -0.04 6.97 6.83 2dmwA4 HIS 123 HE1 0.04 -0.03 -0.04 -0.04 7.75 7.67 2dmwA4 HIS 124 H -0.14 0.46 -0.29 -0.55 8.41 7.89 2dmwA4 HIS 124 HA 0.04 -0.09 0.39 -0.75 4.63 4.21 2dmwA4 HIS 124 HB2 0.04 0.16 0.13 -0.04 3.26 3.55 2dmwA4 HIS 124 HB3 0.06 -0.16 0.03 -0.04 3.20 3.10 2dmwA4 HIS 124 HD2 -0.09 -0.03 -0.02 -0.04 6.97 6.78 2dmwA4 HIS 124 HE1 0.29 -0.10 -0.02 -0.04 7.75 7.88 2dmwA4 SER 125 H 0.13 0.53 -0.12 -0.55 8.46 8.46 2dmwA4 SER 125 HA 0.07 -0.01 0.88 -0.75 4.49 4.68 2dmwA4 SER 125 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.89 2dmwA4 SER 125 HB3 0.04 -0.17 -0.12 -0.04 3.93 3.64 2dmwA4 SER 126 H 0.04 0.01 0.09 -0.55 8.46 8.05 2dmwA4 SER 126 HA 0.09 0.06 0.36 -0.75 4.49 4.25 2dmwA4 SER 126 HB2 0.05 -0.12 0.16 -0.04 3.95 3.99 2dmwA4 SER 126 HB3 0.05 0.02 0.11 -0.04 3.93 4.06 2dmwA4 GLY 127 H 0.10 0.02 0.13 -0.55 8.43 8.14 2dmwA4 GLY 127 HA2 -0.29 0.14 0.45 -0.51 4.01 3.80 2dmwA4 GLY 127 HA3 0.13 -0.05 0.31 -0.51 4.01 3.89 2dmwA4 PRO 128 HA -0.11 0.08 0.41 -0.51 4.44 4.30 2dmwA4 PRO 128 HB2 -0.12 -0.03 0.05 -0.04 2.28 2.14 2dmwA4 PRO 128 HB3 -0.22 0.02 0.12 -0.04 2.02 1.90 2dmwA4 PRO 128 HG2 -0.20 -0.00 0.19 -0.04 2.03 1.98 2dmwA4 PRO 128 HG3 -0.49 0.03 0.13 -0.04 2.03 1.66 2dmwA4 PRO 128 HD2 -0.62 0.01 0.23 -0.04 3.68 3.25 2dmwA4 PRO 128 HD3 -0.88 0.31 0.24 -0.04 3.65 3.28 2dmwA4 SER 129 H -0.03 0.22 0.19 -0.55 8.46 8.29 2dmwA4 SER 129 HA 0.01 0.07 0.52 -0.75 4.49 4.34 2dmwA4 SER 129 HB2 0.00 0.06 0.12 -0.04 3.95 4.10 2dmwA4 SER 129 HB3 -0.00 -0.02 0.24 -0.04 3.93 4.10 2dmwA4 SER 130 H 0.00 0.46 0.23 -0.55 8.46 8.61 2dmwA4 SER 130 HA 0.00 0.05 0.49 -0.75 4.49 4.28 2dmwA4 SER 130 HB2 -0.01 0.08 -0.43 -0.04 3.95 3.55 2dmwA4 SER 130 HB3 -0.00 -0.01 -0.14 -0.04 3.93 3.73 2dmwA4 GLY 131 H 0.01 0.25 0.04 -0.55 8.43 8.19 2dmwA4 GLY 131 HA2 0.02 0.19 0.44 -0.51 4.01 4.14 2dmwA4 GLY 131 HA3 0.02 0.08 0.16 -0.51 4.01 3.76