============================================================================= 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 -2.364 5.058 -4.106 -99.200 -91.000 HIS 25 0.900 -10.313 1.425 -0.726 -99.200 -91.000 TRP 27 1.040 -9.037 7.582 2.604 -99.200 -91.000 TRP6 27 1.020 -10.893 8.537 3.705 -99.200 -91.000 PHE 32 1.000 -1.192 10.217 -3.437 -99.200 -91.000 TYR 52 0.840 12.199 6.154 -4.299 -99.200 -91.000 HIS 54 0.900 8.291 11.092 -5.890 -99.200 -91.000 TYR 57 0.840 1.886 13.651 0.392 -99.200 -91.000 PHE 59 1.000 5.290 7.855 -2.757 -99.200 -91.000 HIS 60 0.900 7.561 4.690 4.723 -99.200 -91.000 TYR 61 0.840 10.426 -1.642 -1.708 -99.200 -91.000 TYR 69 0.840 1.629 -6.469 0.323 -99.200 -91.000 PHE 77 1.000 1.287 7.374 9.403 -99.200 -91.000 PHE 83 1.000 8.674 0.616 7.038 -99.200 -91.000 PHE 85 1.000 -2.599 0.214 5.974 -99.200 -91.000 PHE 93 1.000 -3.428 -9.852 -1.848 -99.200 -91.000 TYR 97 0.840 -8.993 -12.323 -0.620 -99.200 -91.000 TYR 107 0.840 -7.556 -3.487 -12.423 -99.200 -91.000 PHE 113 1.000 -6.135 -6.304 -0.130 -99.200 -91.000 HIS 123 0.900 -8.590 -0.214 13.583 -99.200 -91.000 HIS 124 0.900 -3.992 0.797 11.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmwA3 GLY 1 HA2 -0.00 -0.02 0.15 -0.51 4.01 3.62 2dmwA3 GLY 1 HA3 -0.00 -0.04 0.20 -0.51 4.01 3.66 2dmwA3 SER 2 H -0.00 0.27 0.08 -0.55 8.46 8.26 2dmwA3 SER 2 HA -0.00 0.07 0.46 -0.75 4.49 4.26 2dmwA3 SER 2 HB2 -0.00 0.16 -0.24 -0.04 3.95 3.82 2dmwA3 SER 2 HB3 -0.00 -0.01 -0.21 -0.04 3.93 3.67 2dmwA3 SER 3 H -0.00 0.13 0.09 -0.55 8.46 8.13 2dmwA3 SER 3 HA 0.00 0.05 0.45 -0.75 4.49 4.23 2dmwA3 SER 3 HB2 0.00 -0.01 0.16 -0.04 3.95 4.06 2dmwA3 SER 3 HB3 0.00 -0.00 0.21 -0.04 3.93 4.09 2dmwA3 GLY 4 H -0.00 0.29 0.35 -0.55 8.43 8.53 2dmwA3 GLY 4 HA2 -0.00 -0.00 0.29 -0.51 4.01 3.78 2dmwA3 GLY 4 HA3 -0.00 0.07 0.58 -0.51 4.01 4.15 2dmwA3 SER 5 H -0.02 0.18 0.10 -0.55 8.46 8.17 2dmwA3 SER 5 HA -0.02 0.21 1.00 -0.75 4.49 4.92 2dmwA3 SER 5 HB2 -0.04 -0.05 0.10 -0.04 3.95 3.92 2dmwA3 SER 5 HB3 -0.07 0.05 -0.07 -0.04 3.93 3.81 2dmwA3 SER 6 H -0.02 0.23 0.13 -0.55 8.46 8.25 2dmwA3 SER 6 HA -0.02 0.11 0.89 -0.75 4.49 4.71 2dmwA3 SER 6 HB2 -0.01 0.02 0.02 -0.04 3.95 3.94 2dmwA3 SER 6 HB3 -0.01 0.02 0.09 -0.04 3.93 3.98 2dmwA3 GLY 7 H -0.02 0.12 0.15 -0.55 8.43 8.13 2dmwA3 GLY 7 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 2dmwA3 GLY 7 HA3 -0.02 0.27 0.87 -0.51 4.01 4.62 2dmwA3 MET 8 H 0.01 0.22 0.18 -0.55 8.47 8.33 2dmwA3 MET 8 HA -0.07 0.23 0.87 -0.75 4.52 4.79 2dmwA3 MET 8 HB2 -0.01 -0.07 0.11 -0.04 2.15 2.13 2dmwA3 MET 8 HB3 0.00 0.04 -0.12 -0.04 2.03 1.91 2dmwA3 MET 8 HG2 0.25 0.03 -0.21 -0.04 2.63 2.66 2dmwA3 MET 8 HG3 0.13 -0.12 -0.12 -0.04 2.56 2.40 2dmwA3 MET 8 HE3 0.10 0.01 0.08 -0.04 2.10 2.25 2dmwA3 ALA 9 H -0.21 0.28 0.21 -0.55 8.40 8.14 2dmwA3 ALA 9 HA -0.68 0.03 0.43 -0.75 4.34 3.37 2dmwA3 ALA 9 HB3 -0.20 0.07 0.01 -0.04 1.41 1.25 2dmwA3 ILE 10 H -0.67 0.13 0.14 -0.55 8.25 7.30 2dmwA3 ILE 10 HA -0.43 0.07 0.57 -0.75 4.18 3.63 2dmwA3 ILE 10 HB -0.55 0.03 0.07 -0.04 1.89 1.41 2dmwA3 ILE 10 HG12 -0.31 0.01 -0.03 -0.04 1.49 1.12 2dmwA3 ILE 10 HG13 -0.84 -0.12 0.07 -0.04 1.21 0.28 2dmwA3 ILE 10 HG23 -0.25 -0.00 -0.07 -0.04 0.93 0.57 2dmwA3 ILE 10 HD13 -0.49 0.03 -0.01 -0.04 0.88 0.36 2dmwA3 LEU 11 H -0.18 0.33 0.43 -0.55 8.37 8.39 2dmwA3 LEU 11 HA -0.16 0.22 0.96 -0.75 4.35 4.62 2dmwA3 LEU 11 HB2 0.02 -0.02 0.14 -0.04 1.64 1.73 2dmwA3 LEU 11 HB3 0.10 -0.02 0.04 -0.04 1.64 1.72 2dmwA3 LEU 11 HG -0.21 0.15 -0.18 -0.04 1.64 1.35 2dmwA3 LEU 11 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 2dmwA3 LEU 11 HD23 -0.46 0.01 -0.02 -0.04 0.89 0.37 2dmwA3 PHE 12 H -0.06 0.19 0.34 -0.55 8.34 8.27 2dmwA3 PHE 12 HA 0.03 0.16 1.05 -0.75 4.62 5.11 2dmwA3 PHE 12 HB2 -0.32 0.04 -0.01 -0.04 3.15 2.82 2dmwA3 PHE 12 HB3 -0.55 -0.08 0.13 -0.04 3.06 2.51 2dmwA3 PHE 12 HD2 0.03 0.06 -0.19 -0.04 7.28 7.14 2dmwA3 PHE 12 HE2 0.04 0.01 -0.13 -0.04 7.38 7.26 2dmwA3 PHE 12 HZ 0.04 0.01 -0.14 -0.04 7.32 7.19 2dmwA3 ALA 13 H -0.64 0.25 0.08 -0.55 8.40 7.55 2dmwA3 ALA 13 HA 0.01 0.18 0.76 -0.75 4.34 4.54 2dmwA3 ALA 13 HB3 0.18 0.00 -0.10 -0.04 1.41 1.46 2dmwA3 VAL 14 H 0.00 0.56 0.26 -0.55 8.24 8.51 2dmwA3 VAL 14 HA -0.05 0.24 0.95 -0.75 4.13 4.52 2dmwA3 VAL 14 HB -0.07 0.06 0.05 -0.04 2.12 2.12 2dmwA3 VAL 14 HG13 -0.50 -0.10 -0.30 -0.04 0.97 0.03 2dmwA3 VAL 14 HG23 0.12 -0.00 -0.26 -0.04 0.95 0.77 2dmwA3 VAL 15 H -0.10 0.54 0.28 -0.55 8.24 8.41 2dmwA3 VAL 15 HA -0.32 0.26 1.15 -0.75 4.13 4.47 2dmwA3 VAL 15 HB -0.65 -0.10 0.19 -0.04 2.12 1.52 2dmwA3 VAL 15 HG13 -1.08 0.04 -0.09 -0.04 0.97 -0.20 2dmwA3 VAL 15 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.80 2dmwA3 ALA 16 H -0.27 0.78 0.39 -0.55 8.40 8.75 2dmwA3 ALA 16 HA -0.13 0.14 1.04 -0.75 4.34 4.64 2dmwA3 ALA 16 HB3 -0.05 -0.06 -0.38 -0.04 1.41 0.88 2dmwA3 ARG 17 H -0.06 0.66 0.29 -0.55 8.46 8.80 2dmwA3 ARG 17 HA -0.04 -0.01 1.09 -0.75 4.34 4.63 2dmwA3 ARG 17 HB2 0.01 0.22 0.18 -0.04 1.90 2.27 2dmwA3 ARG 17 HB3 -0.02 -0.09 0.15 -0.04 1.80 1.80 2dmwA3 ARG 17 HG2 -0.02 -0.13 0.13 -0.04 1.67 1.61 2dmwA3 ARG 17 HG3 -0.00 -0.03 0.18 -0.04 1.67 1.78 2dmwA3 ARG 17 HD2 0.03 0.00 0.05 -0.04 3.22 3.26 2dmwA3 ARG 17 HD3 0.05 -0.03 0.07 -0.04 3.22 3.27 2dmwA3 GLY 18 H -0.02 0.14 0.05 -0.55 8.43 8.06 2dmwA3 GLY 18 HA2 -0.01 0.03 0.29 -0.51 4.01 3.82 2dmwA3 GLY 18 HA3 -0.00 0.09 0.34 -0.51 4.01 3.94 2dmwA3 THR 19 H -0.02 0.10 -0.18 -0.55 8.28 7.63 2dmwA3 THR 19 HA -0.01 -0.07 0.13 -0.75 4.39 3.68 2dmwA3 THR 19 HB 0.00 -0.04 0.17 -0.04 4.32 4.40 2dmwA3 THR 19 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.04 2dmwA3 THR 20 H -0.02 -0.04 -0.55 -0.55 8.28 7.12 2dmwA3 THR 20 HA 0.02 0.07 0.64 -0.75 4.39 4.37 2dmwA3 THR 20 HB -0.00 0.11 0.15 -0.04 4.32 4.53 2dmwA3 THR 20 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.11 2dmwA3 ILE 21 H 0.04 0.17 -0.01 -0.55 8.25 7.90 2dmwA3 ILE 21 HA -0.05 0.06 0.53 -0.75 4.18 3.96 2dmwA3 ILE 21 HB 0.06 0.02 0.09 -0.04 1.89 2.02 2dmwA3 ILE 21 HG12 0.03 -0.01 -0.17 -0.04 1.49 1.30 2dmwA3 ILE 21 HG13 0.03 -0.03 -0.09 -0.04 1.21 1.08 2dmwA3 ILE 21 HG23 -0.05 0.00 -0.30 -0.04 0.93 0.54 2dmwA3 ILE 21 HD13 0.08 -0.00 -0.06 -0.04 0.88 0.86 2dmwA3 LEU 22 H -0.13 0.37 0.49 -0.55 8.37 8.55 2dmwA3 LEU 22 HA -0.08 0.08 0.61 -0.75 4.35 4.21 2dmwA3 LEU 22 HB2 -0.25 0.04 0.23 -0.04 1.64 1.62 2dmwA3 LEU 22 HB3 -0.15 -0.06 0.10 -0.04 1.64 1.49 2dmwA3 LEU 22 HG -0.03 -0.00 0.05 -0.04 1.64 1.61 2dmwA3 LEU 22 HD13 0.07 0.01 0.02 -0.04 0.93 0.98 2dmwA3 LEU 22 HD23 0.03 0.03 0.04 -0.04 0.89 0.94 2dmwA3 ALA 23 H -0.26 0.25 0.18 -0.55 8.40 8.02 2dmwA3 ALA 23 HA -0.18 0.14 0.93 -0.75 4.34 4.49 2dmwA3 ALA 23 HB3 -0.02 0.04 -0.01 -0.04 1.41 1.38 2dmwA3 LYS 24 H -0.15 0.23 0.10 -0.55 8.42 8.05 2dmwA3 LYS 24 HA -0.09 0.11 1.01 -0.75 4.32 4.60 2dmwA3 LYS 24 HB2 -0.05 -0.06 -0.05 -0.04 1.87 1.67 2dmwA3 LYS 24 HB3 -0.05 0.00 -0.11 -0.04 1.79 1.60 2dmwA3 LYS 24 HG2 -0.19 0.07 0.02 -0.04 1.46 1.32 2dmwA3 LYS 24 HG3 -0.06 0.02 0.10 -0.04 1.46 1.47 2dmwA3 LYS 24 HD2 0.07 -0.08 -0.05 -0.04 1.69 1.59 2dmwA3 LYS 24 HD3 0.06 0.03 -0.05 -0.04 1.68 1.68 2dmwA3 LYS 24 HE2 0.18 0.05 -0.01 -0.04 2.99 3.18 2dmwA3 LYS 24 HE3 0.05 0.01 0.00 -0.04 2.99 3.01 2dmwA3 HIS 25 H -0.15 0.37 0.15 -0.55 8.41 8.24 2dmwA3 HIS 25 HA -0.13 0.07 0.72 -0.75 4.63 4.54 2dmwA3 HIS 25 HB2 -0.09 0.05 -0.08 -0.04 3.26 3.11 2dmwA3 HIS 25 HB3 -0.12 0.01 0.07 -0.04 3.20 3.11 2dmwA3 HIS 25 HD2 -0.11 -0.04 -0.20 -0.04 6.97 6.57 2dmwA3 HIS 25 HE1 -0.19 -0.03 -0.01 -0.04 7.75 7.47 2dmwA3 ALA 26 H -0.33 0.20 0.15 -0.55 8.40 7.87 2dmwA3 ALA 26 HA -0.13 0.26 0.99 -0.75 4.34 4.71 2dmwA3 ALA 26 HB3 -0.17 -0.03 0.05 -0.04 1.41 1.22 2dmwA3 TRP 27 H 0.37 0.54 0.27 -0.55 7.97 8.61 2dmwA3 TRP 27 HA -0.09 0.06 0.52 -0.75 4.62 4.36 2dmwA3 TRP 27 HB2 0.02 -0.01 0.13 -0.04 3.23 3.33 2dmwA3 TRP 27 HB3 -0.00 0.07 0.03 -0.04 3.23 3.29 2dmwA3 TRP 27 HD1 -0.05 0.17 0.14 -0.04 7.22 7.45 2dmwA3 TRP 27 HE1 -0.02 -0.01 -0.02 -0.04 10.20 10.10 2dmwA3 TRP 27 HE3 -0.01 0.01 0.05 -0.04 7.59 7.60 2dmwA3 TRP 27 HZ2 0.00 0.03 -0.02 -0.04 7.44 7.42 2dmwA3 TRP 27 HZ3 -0.00 -0.01 0.00 -0.04 7.13 7.08 2dmwA3 TRP 27 HH2 0.00 0.01 0.00 -0.04 7.19 7.17 2dmwA3 CYS 28 H 0.13 0.12 0.17 -0.55 8.50 8.37 2dmwA3 CYS 28 HA 0.05 0.05 0.55 -0.75 4.58 4.47 2dmwA3 CYS 28 HB2 0.03 -0.02 0.05 -0.04 2.97 2.98 2dmwA3 CYS 28 HB3 -0.01 0.03 0.13 -0.04 2.97 3.07 2dmwA3 GLY 29 H 0.02 0.12 0.12 -0.55 8.43 8.15 2dmwA3 GLY 29 HA2 -0.00 -0.04 0.33 -0.51 4.01 3.79 2dmwA3 GLY 29 HA3 0.03 0.21 0.82 -0.51 4.01 4.56 2dmwA3 GLY 30 H -0.07 0.07 0.14 -0.55 8.43 8.02 2dmwA3 GLY 30 HA2 -0.16 0.02 0.34 -0.51 4.01 3.70 2dmwA3 GLY 30 HA3 -0.32 0.25 0.79 -0.51 4.01 4.22 2dmwA3 ASN 31 H -0.28 0.21 0.11 -0.55 8.53 8.02 2dmwA3 ASN 31 HA -0.12 0.16 0.96 -0.75 4.76 5.01 2dmwA3 ASN 31 HB2 -0.12 0.04 0.15 -0.04 2.88 2.91 2dmwA3 ASN 31 HB3 -0.08 -0.06 -0.02 -0.04 2.79 2.59 2dmwA3 ASN 31 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.94 2dmwA3 ASN 31 HD22 -0.04 0.05 -0.04 -0.04 7.74 7.68 2dmwA3 PHE 32 H -0.07 0.20 0.09 -0.55 8.34 8.01 2dmwA3 PHE 32 HA -0.32 0.23 0.85 -0.75 4.62 4.62 2dmwA3 PHE 32 HB2 -0.84 0.04 0.03 -0.04 3.15 2.34 2dmwA3 PHE 32 HB3 -1.71 -0.00 -0.12 -0.04 3.06 1.19 2dmwA3 PHE 32 HD2 -0.12 -0.01 -0.07 -0.04 7.28 7.04 2dmwA3 PHE 32 HE2 -0.26 0.04 -0.10 -0.04 7.38 7.02 2dmwA3 PHE 32 HZ -0.63 0.04 -0.09 -0.04 7.32 6.61 2dmwA3 LEU 33 H 0.04 0.13 0.08 -0.55 8.37 8.07 2dmwA3 LEU 33 HA 0.14 0.06 0.24 -0.75 4.35 4.04 2dmwA3 LEU 33 HB2 0.23 0.02 0.09 -0.04 1.64 1.94 2dmwA3 LEU 33 HB3 0.08 0.03 -0.06 -0.04 1.64 1.66 2dmwA3 LEU 33 HG 0.10 0.01 -0.03 -0.04 1.64 1.69 2dmwA3 LEU 33 HD13 0.21 0.01 -0.04 -0.04 0.93 1.06 2dmwA3 LEU 33 HD23 0.11 0.03 -0.05 -0.04 0.89 0.93 2dmwA3 GLU 34 H -0.04 -0.07 -1.07 -0.55 8.60 6.87 2dmwA3 GLU 34 HA -0.01 0.11 0.36 -0.75 4.29 4.00 2dmwA3 GLU 34 HB2 -0.05 0.01 -0.04 -0.04 2.09 1.96 2dmwA3 GLU 34 HB3 -0.04 0.07 -0.06 -0.04 1.99 1.92 2dmwA3 GLU 34 HG2 -0.02 0.06 -0.04 -0.04 2.34 2.30 2dmwA3 GLU 34 HG3 -0.01 -0.07 -0.11 -0.04 2.34 2.10 2dmwA3 VAL 35 H -0.06 0.16 0.02 -0.55 8.24 7.81 2dmwA3 VAL 35 HA -0.11 0.06 0.34 -0.75 4.13 3.67 2dmwA3 VAL 35 HB -0.13 0.01 0.11 -0.04 2.12 2.07 2dmwA3 VAL 35 HG13 0.11 0.05 -0.02 -0.04 0.97 1.07 2dmwA3 VAL 35 HG23 -0.62 0.00 -0.06 -0.04 0.95 0.23 2dmwA3 THR 36 H -0.06 0.52 -0.32 -0.55 8.28 7.88 2dmwA3 THR 36 HA 0.08 0.04 0.22 -0.75 4.39 3.98 2dmwA3 THR 36 HB 0.03 0.02 -0.12 -0.04 4.32 4.20 2dmwA3 THR 36 HG23 0.16 0.00 -0.21 -0.04 1.22 1.12 2dmwA3 GLU 37 H 0.01 0.50 -0.26 -0.55 8.60 8.31 2dmwA3 GLU 37 HA 0.02 -0.04 0.32 -0.75 4.29 3.84 2dmwA3 GLU 37 HB2 0.01 0.20 0.22 -0.04 2.09 2.48 2dmwA3 GLU 37 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.90 2dmwA3 GLU 37 HG2 0.04 -0.10 -0.01 -0.04 2.34 2.23 2dmwA3 GLU 37 HG3 0.05 0.16 0.09 -0.04 2.34 2.61 2dmwA3 GLN 38 H -0.02 0.50 -0.18 -0.55 8.47 8.22 2dmwA3 GLN 38 HA -0.02 0.01 0.32 -0.75 4.36 3.92 2dmwA3 GLN 38 HB2 -0.06 0.12 0.10 -0.04 2.15 2.27 2dmwA3 GLN 38 HB3 -0.03 -0.03 -0.01 -0.04 2.02 1.91 2dmwA3 GLN 38 HG2 -0.02 0.15 0.05 -0.04 2.40 2.54 2dmwA3 GLN 38 HG3 -0.03 -0.08 -0.06 -0.04 2.39 2.18 2dmwA3 GLN 38 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.82 2dmwA3 GLN 38 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.61 2dmwA3 ILE 39 H -0.06 0.46 -0.39 -0.55 8.25 7.71 2dmwA3 ILE 39 HA -0.11 0.05 0.43 -0.75 4.18 3.79 2dmwA3 ILE 39 HB -0.04 0.13 0.10 -0.04 1.89 2.03 2dmwA3 ILE 39 HG12 -0.22 0.26 -0.00 -0.04 1.49 1.49 2dmwA3 ILE 39 HG13 -0.34 -0.09 -0.10 -0.04 1.21 0.64 2dmwA3 ILE 39 HG23 -0.17 -0.03 -0.10 -0.04 0.93 0.59 2dmwA3 ILE 39 HD13 -0.49 -0.02 -0.08 -0.04 0.88 0.25 2dmwA3 LEU 40 H -0.02 0.57 -0.06 -0.55 8.37 8.31 2dmwA3 LEU 40 HA -0.06 -0.00 0.36 -0.75 4.35 3.89 2dmwA3 LEU 40 HB2 -0.01 0.20 0.16 -0.04 1.64 1.95 2dmwA3 LEU 40 HB3 -0.02 -0.11 -0.06 -0.04 1.64 1.40 2dmwA3 LEU 40 HG 0.01 0.24 -0.11 -0.04 1.64 1.75 2dmwA3 LEU 40 HD13 0.01 -0.04 -0.21 -0.04 0.93 0.65 2dmwA3 LEU 40 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 2dmwA3 ALA 41 H -0.02 0.50 -0.19 -0.55 8.40 8.14 2dmwA3 ALA 41 HA -0.01 -0.01 0.29 -0.75 4.34 3.85 2dmwA3 ALA 41 HB3 -0.01 0.01 0.03 -0.04 1.41 1.41 2dmwA3 LYS 42 H -0.02 0.27 -1.04 -0.55 8.42 7.07 2dmwA3 LYS 42 HA 0.01 0.09 0.80 -0.75 4.32 4.48 2dmwA3 LYS 42 HB2 0.01 0.15 0.14 -0.04 1.87 2.14 2dmwA3 LYS 42 HB3 0.08 -0.10 0.01 -0.04 1.79 1.73 2dmwA3 LYS 42 HG2 0.04 -0.06 -0.01 -0.04 1.46 1.39 2dmwA3 LYS 42 HG3 0.01 0.01 -0.19 -0.04 1.46 1.25 2dmwA3 LYS 42 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.58 2dmwA3 LYS 42 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 2dmwA3 LYS 42 HE2 0.11 -0.06 -0.04 -0.04 2.99 2.97 2dmwA3 LYS 42 HE3 0.15 0.00 -0.02 -0.04 2.99 3.07 2dmwA3 ILE 43 H -0.06 0.31 0.14 -0.55 8.25 8.09 2dmwA3 ILE 43 HA -0.16 0.00 0.47 -0.75 4.18 3.74 2dmwA3 ILE 43 HB -0.20 -0.01 0.17 -0.04 1.89 1.81 2dmwA3 ILE 43 HG12 -0.27 -0.02 -0.04 -0.04 1.49 1.12 2dmwA3 ILE 43 HG13 -0.10 0.22 -0.18 -0.04 1.21 1.11 2dmwA3 ILE 43 HG23 -0.86 -0.01 -0.10 -0.04 0.93 -0.08 2dmwA3 ILE 43 HD13 -0.08 -0.05 -0.15 -0.04 0.88 0.56 2dmwA3 PRO 44 HA -0.01 0.10 0.40 -0.51 4.44 4.42 2dmwA3 PRO 44 HB2 0.06 -0.13 0.02 -0.04 2.28 2.18 2dmwA3 PRO 44 HB3 0.04 0.07 0.11 -0.04 2.02 2.20 2dmwA3 PRO 44 HG2 0.15 0.04 0.05 -0.04 2.03 2.22 2dmwA3 PRO 44 HG3 0.12 0.03 0.05 -0.04 2.03 2.20 2dmwA3 PRO 44 HD2 -0.17 0.01 0.22 -0.04 3.68 3.71 2dmwA3 PRO 44 HD3 0.03 0.27 0.26 -0.04 3.65 4.18 2dmwA3 SER 45 H 0.02 0.16 0.08 -0.55 8.46 8.16 2dmwA3 SER 45 HA 0.03 0.20 0.76 -0.75 4.49 4.73 2dmwA3 SER 45 HB2 0.02 0.01 0.12 -0.04 3.95 4.06 2dmwA3 SER 45 HB3 0.02 -0.03 0.17 -0.04 3.93 4.05 2dmwA3 GLU 46 H 0.07 0.19 -0.41 -0.55 8.60 7.90 2dmwA3 GLU 46 HA 0.05 0.18 0.87 -0.75 4.29 4.63 2dmwA3 GLU 46 HB2 0.07 0.01 -0.03 -0.04 2.09 2.10 2dmwA3 GLU 46 HB3 0.06 0.05 -0.12 -0.04 1.99 1.94 2dmwA3 GLU 46 HG2 0.04 -0.05 -0.20 -0.04 2.34 2.09 2dmwA3 GLU 46 HG3 0.04 0.03 -0.05 -0.04 2.34 2.32 2dmwA3 ASN 47 H 0.06 0.14 0.07 -0.55 8.53 8.25 2dmwA3 ASN 47 HA 0.08 0.07 0.28 -0.75 4.76 4.43 2dmwA3 ASN 47 HB2 0.04 -0.00 0.21 -0.04 2.88 3.08 2dmwA3 ASN 47 HB3 0.04 0.04 0.12 -0.04 2.79 2.96 2dmwA3 ASN 47 HD21 0.03 0.02 0.06 -0.04 7.03 7.11 2dmwA3 ASN 47 HD22 0.03 -0.00 0.05 -0.04 7.74 7.77 2dmwA3 ASN 48 H 0.13 0.48 0.47 -0.55 8.53 9.06 2dmwA3 ASN 48 HA 0.05 -0.00 0.49 -0.75 4.76 4.55 2dmwA3 ASN 48 HB2 0.06 0.01 0.05 -0.04 2.88 2.95 2dmwA3 ASN 48 HB3 0.06 0.15 -0.22 -0.04 2.79 2.73 2dmwA3 ASN 48 HD21 0.15 0.06 -0.50 -0.04 7.03 6.70 2dmwA3 ASN 48 HD22 0.21 -0.04 -0.15 -0.04 7.74 7.72 2dmwA3 LYS 49 H -0.00 0.15 0.22 -0.55 8.42 8.23 2dmwA3 LYS 49 HA -0.32 0.24 1.07 -0.75 4.32 4.56 2dmwA3 LYS 49 HB2 -0.06 0.09 0.15 -0.04 1.87 2.00 2dmwA3 LYS 49 HB3 -0.00 -0.09 0.19 -0.04 1.79 1.85 2dmwA3 LYS 49 HG2 -0.09 -0.01 0.10 -0.04 1.46 1.41 2dmwA3 LYS 49 HG3 -0.15 -0.01 -0.02 -0.04 1.46 1.24 2dmwA3 LYS 49 HD2 -0.02 0.04 0.01 -0.04 1.69 1.67 2dmwA3 LYS 49 HD3 -0.01 -0.12 0.08 -0.04 1.68 1.59 2dmwA3 LYS 49 HE2 -0.10 -0.01 0.04 -0.04 2.99 2.89 2dmwA3 LYS 49 HE3 -0.13 0.00 -0.00 -0.04 2.99 2.82 2dmwA3 LEU 50 H -0.93 0.35 0.29 -0.55 8.37 7.53 2dmwA3 LEU 50 HA -0.02 0.11 0.81 -0.75 4.35 4.49 2dmwA3 LEU 50 HB2 0.06 0.07 -0.09 -0.04 1.64 1.65 2dmwA3 LEU 50 HB3 0.15 0.01 -0.00 -0.04 1.64 1.75 2dmwA3 LEU 50 HG 0.05 -0.03 -0.03 -0.04 1.64 1.59 2dmwA3 LEU 50 HD13 0.07 0.00 -0.04 -0.04 0.93 0.92 2dmwA3 LEU 50 HD23 0.20 -0.01 -0.51 -0.04 0.89 0.54 2dmwA3 THR 51 H 0.09 0.16 0.14 -0.55 8.28 8.12 2dmwA3 THR 51 HA 0.22 0.08 0.71 -0.75 4.39 4.64 2dmwA3 THR 51 HB 0.13 0.01 0.16 -0.04 4.32 4.58 2dmwA3 THR 51 HG23 0.19 0.00 -0.14 -0.04 1.22 1.24 2dmwA3 TYR 52 H 0.20 0.49 0.32 -0.55 8.29 8.75 2dmwA3 TYR 52 HA 0.07 0.14 0.92 -0.75 4.56 4.93 2dmwA3 TYR 52 HB2 0.19 0.04 0.06 -0.04 3.06 3.30 2dmwA3 TYR 52 HB3 0.15 -0.03 0.19 -0.04 2.98 3.25 2dmwA3 TYR 52 HD2 0.07 -0.00 -0.29 -0.04 7.15 6.88 2dmwA3 TYR 52 HE2 -0.02 0.03 -0.07 -0.04 6.85 6.75 2dmwA3 SER 53 H 0.02 0.22 0.13 -0.55 8.46 8.29 2dmwA3 SER 53 HA 0.16 0.09 0.89 -0.75 4.49 4.87 2dmwA3 SER 53 HB2 0.06 0.07 -0.00 -0.04 3.95 4.03 2dmwA3 SER 53 HB3 0.06 -0.02 0.01 -0.04 3.93 3.93 2dmwA3 HIS 54 H 0.22 0.43 0.28 -0.55 8.41 8.80 2dmwA3 HIS 54 HA -0.01 0.14 0.97 -0.75 4.63 4.98 2dmwA3 HIS 54 HB2 -0.68 0.00 -0.12 -0.04 3.26 2.42 2dmwA3 HIS 54 HB3 -0.70 -0.02 -0.03 -0.04 3.20 2.41 2dmwA3 HIS 54 HD2 -0.52 0.03 -0.08 -0.04 6.97 6.36 2dmwA3 HIS 54 HE1 -0.07 -0.01 -0.01 -0.04 7.75 7.61 2dmwA3 GLY 55 H -0.07 0.13 0.13 -0.55 8.43 8.07 2dmwA3 GLY 55 HA2 0.09 0.06 0.33 -0.51 4.01 3.98 2dmwA3 GLY 55 HA3 0.24 -0.04 0.38 -0.51 4.01 4.08 2dmwA3 ASN 56 H 0.27 0.09 0.14 -0.55 8.53 8.49 2dmwA3 ASN 56 HA 0.03 0.19 0.77 -0.75 4.76 5.00 2dmwA3 ASN 56 HB2 0.07 -0.00 0.18 -0.04 2.88 3.10 2dmwA3 ASN 56 HB3 -0.10 -0.03 0.24 -0.04 2.79 2.86 2dmwA3 ASN 56 HD21 0.01 -0.00 0.05 -0.04 7.03 7.05 2dmwA3 ASN 56 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 2dmwA3 TYR 57 H 0.28 0.76 -0.35 -0.55 8.29 8.42 2dmwA3 TYR 57 HA 0.10 0.10 0.77 -0.75 4.56 4.77 2dmwA3 TYR 57 HB2 0.35 -0.05 -0.07 -0.04 3.06 3.26 2dmwA3 TYR 57 HB3 0.05 -0.02 0.04 -0.04 2.98 3.01 2dmwA3 TYR 57 HD2 0.06 -0.08 -0.29 -0.04 7.15 6.79 2dmwA3 TYR 57 HE2 0.07 -0.04 -0.07 -0.04 6.85 6.77 2dmwA3 LEU 58 H 0.15 0.36 0.15 -0.55 8.37 8.48 2dmwA3 LEU 58 HA 0.14 0.13 0.86 -0.75 4.35 4.73 2dmwA3 LEU 58 HB2 0.14 -0.06 0.03 -0.04 1.64 1.70 2dmwA3 LEU 58 HB3 -0.26 -0.00 -0.04 -0.04 1.64 1.29 2dmwA3 LEU 58 HG 0.11 -0.07 -0.21 -0.04 1.64 1.42 2dmwA3 LEU 58 HD13 0.24 0.03 -0.11 -0.04 0.93 1.05 2dmwA3 LEU 58 HD23 0.10 0.00 -0.09 -0.04 0.89 0.86 2dmwA3 PHE 59 H 0.16 0.67 0.35 -0.55 8.34 8.97 2dmwA3 PHE 59 HA -0.11 0.38 1.12 -0.75 4.62 5.26 2dmwA3 PHE 59 HB2 0.04 0.11 0.20 -0.04 3.15 3.45 2dmwA3 PHE 59 HB3 -0.02 -0.04 0.04 -0.04 3.06 3.00 2dmwA3 PHE 59 HD2 -0.06 -0.03 -0.37 -0.04 7.28 6.79 2dmwA3 PHE 59 HE2 -0.14 -0.04 -0.22 -0.04 7.38 6.94 2dmwA3 PHE 59 HZ -0.28 -0.05 -0.13 -0.04 7.32 6.82 2dmwA3 HIS 60 H -0.11 0.33 0.16 -0.55 8.41 8.25 2dmwA3 HIS 60 HA 0.06 0.14 0.97 -0.75 4.63 5.05 2dmwA3 HIS 60 HB2 -0.29 0.01 0.04 -0.04 3.26 2.98 2dmwA3 HIS 60 HB3 -0.61 0.03 -0.02 -0.04 3.20 2.55 2dmwA3 HIS 60 HD2 -0.11 0.04 -0.09 -0.04 6.97 6.76 2dmwA3 HIS 60 HE1 0.02 0.02 -0.08 -0.04 7.75 7.66 2dmwA3 TYR 61 H 0.08 0.32 0.28 -0.55 8.29 8.42 2dmwA3 TYR 61 HA 0.18 0.50 0.97 -0.75 4.56 5.45 2dmwA3 TYR 61 HB2 0.14 -0.04 -0.11 -0.04 3.06 3.01 2dmwA3 TYR 61 HB3 0.16 -0.02 -0.12 -0.04 2.98 2.96 2dmwA3 TYR 61 HD2 0.18 -0.00 -0.33 -0.04 7.15 6.95 2dmwA3 TYR 61 HE2 0.14 0.14 0.07 -0.04 6.85 7.17 2dmwA3 ILE 62 H 0.39 0.27 0.21 -0.55 8.25 8.57 2dmwA3 ILE 62 HA 0.18 0.11 0.99 -0.75 4.18 4.71 2dmwA3 ILE 62 HB 0.16 0.01 0.09 -0.04 1.89 2.11 2dmwA3 ILE 62 HG12 0.23 0.01 -0.12 -0.04 1.49 1.56 2dmwA3 ILE 62 HG13 0.26 -0.05 -0.38 -0.04 1.21 1.00 2dmwA3 ILE 62 HG23 0.07 0.04 -0.18 -0.04 0.93 0.81 2dmwA3 ILE 62 HD13 0.17 -0.00 -0.10 -0.04 0.88 0.90 2dmwA3 CYS 63 H 0.27 0.16 0.04 -0.55 8.50 8.42 2dmwA3 CYS 63 HA 0.25 0.27 0.71 -0.75 4.58 5.06 2dmwA3 CYS 63 HB2 0.33 0.11 0.08 -0.04 2.97 3.45 2dmwA3 CYS 63 HB3 0.20 -0.22 0.16 -0.04 2.97 3.06 2dmwA3 GLN 64 H 0.19 0.36 0.13 -0.55 8.47 8.59 2dmwA3 GLN 64 HA 0.10 -0.03 0.47 -0.75 4.36 4.14 2dmwA3 GLN 64 HB2 0.10 0.13 -0.38 -0.04 2.15 1.95 2dmwA3 GLN 64 HB3 0.16 0.06 -0.07 -0.04 2.02 2.13 2dmwA3 GLN 64 HG2 0.05 -0.04 0.06 -0.04 2.40 2.43 2dmwA3 GLN 64 HG3 0.03 -0.00 -0.08 -0.04 2.39 2.30 2dmwA3 GLN 64 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.91 2dmwA3 GLN 64 HE22 0.04 0.02 -0.08 -0.04 7.69 7.63 2dmwA3 ASP 65 H 0.07 0.15 0.09 -0.55 8.40 8.17 2dmwA3 ASP 65 HA 0.05 0.03 0.31 -0.75 4.63 4.28 2dmwA3 ASP 65 HB2 0.06 -0.05 -0.12 -0.04 2.71 2.56 2dmwA3 ASP 65 HB3 0.10 0.18 0.04 -0.04 2.70 2.98 2dmwA3 ARG 66 H 0.07 -0.02 -0.30 -0.55 8.46 7.66 2dmwA3 ARG 66 HA 0.05 0.01 0.22 -0.75 4.34 3.86 2dmwA3 ARG 66 HB2 0.04 0.34 0.11 -0.04 1.90 2.35 2dmwA3 ARG 66 HB3 0.03 -0.03 0.19 -0.04 1.80 1.95 2dmwA3 ARG 66 HG2 0.04 -0.17 -0.28 -0.04 1.67 1.22 2dmwA3 ARG 66 HG3 0.03 0.05 -0.10 -0.04 1.67 1.61 2dmwA3 ARG 66 HD2 0.03 -0.00 0.05 -0.04 3.22 3.25 2dmwA3 ARG 66 HD3 0.03 0.08 0.06 -0.04 3.22 3.35 2dmwA3 ILE 67 H 0.12 0.09 -0.49 -0.55 8.25 7.42 2dmwA3 ILE 67 HA -0.01 0.13 0.95 -0.75 4.18 4.49 2dmwA3 ILE 67 HB 0.34 0.01 0.07 -0.04 1.89 2.27 2dmwA3 ILE 67 HG12 0.13 0.14 -0.34 -0.04 1.49 1.37 2dmwA3 ILE 67 HG13 0.21 -0.09 -0.09 -0.04 1.21 1.20 2dmwA3 ILE 67 HG23 -0.29 -0.03 -0.15 -0.04 0.93 0.42 2dmwA3 ILE 67 HD13 0.08 0.05 -0.24 -0.04 0.88 0.73 2dmwA3 VAL 68 H -0.11 0.65 0.37 -0.55 8.24 8.60 2dmwA3 VAL 68 HA 0.20 0.27 0.89 -0.75 4.13 4.73 2dmwA3 VAL 68 HB -0.05 0.11 0.16 -0.04 2.12 2.30 2dmwA3 VAL 68 HG13 0.04 -0.06 -0.19 -0.04 0.97 0.72 2dmwA3 VAL 68 HG23 -0.03 -0.00 -0.13 -0.04 0.95 0.75 2dmwA3 TYR 69 H 0.39 0.21 0.19 -0.55 8.29 8.53 2dmwA3 TYR 69 HA 0.05 0.22 1.12 -0.75 4.56 5.20 2dmwA3 TYR 69 HB2 0.10 -0.08 0.22 -0.04 3.06 3.26 2dmwA3 TYR 69 HB3 0.05 0.01 0.03 -0.04 2.98 3.04 2dmwA3 TYR 69 HD2 0.05 0.15 -0.09 -0.04 7.15 7.22 2dmwA3 TYR 69 HE2 0.04 0.06 -0.14 -0.04 6.85 6.77 2dmwA3 LEU 70 H 0.10 0.30 0.18 -0.55 8.37 8.41 2dmwA3 LEU 70 HA 0.19 0.34 0.86 -0.75 4.35 4.99 2dmwA3 LEU 70 HB2 0.13 -0.01 -0.05 -0.04 1.64 1.67 2dmwA3 LEU 70 HB3 0.12 -0.05 -0.02 -0.04 1.64 1.65 2dmwA3 LEU 70 HG 0.16 0.03 -0.11 -0.04 1.64 1.68 2dmwA3 LEU 70 HD13 0.18 0.00 -0.12 -0.04 0.93 0.95 2dmwA3 LEU 70 HD23 -0.09 -0.00 -0.35 -0.04 0.89 0.41 2dmwA3 CYS 71 H 0.03 0.30 0.26 -0.55 8.50 8.55 2dmwA3 CYS 71 HA 0.05 0.11 0.70 -0.75 4.58 4.68 2dmwA3 CYS 71 HB2 0.05 0.08 0.17 -0.04 2.97 3.23 2dmwA3 CYS 71 HB3 0.17 0.04 -0.18 -0.04 2.97 2.96 2dmwA3 ILE 72 H -0.17 0.46 0.30 -0.55 8.25 8.28 2dmwA3 ILE 72 HA -0.61 0.42 1.11 -0.75 4.18 4.35 2dmwA3 ILE 72 HB -0.86 -0.14 0.17 -0.04 1.89 1.03 2dmwA3 ILE 72 HG12 -2.05 0.08 -0.14 -0.04 1.49 -0.66 2dmwA3 ILE 72 HG13 -0.97 -0.07 -0.44 -0.04 1.21 -0.31 2dmwA3 ILE 72 HG23 -0.68 0.04 -0.10 -0.04 0.93 0.14 2dmwA3 ILE 72 HD13 -1.64 -0.02 -0.12 -0.04 0.88 -0.93 2dmwA3 THR 73 H -0.08 0.43 0.30 -0.55 8.28 8.38 2dmwA3 THR 73 HA -0.16 0.17 0.89 -0.75 4.39 4.53 2dmwA3 THR 73 HB -0.27 -0.06 0.03 -0.04 4.32 3.97 2dmwA3 THR 73 HG23 -0.31 0.01 -0.30 -0.04 1.22 0.58 2dmwA3 ASP 74 H -0.10 0.11 0.11 -0.55 8.40 7.97 2dmwA3 ASP 74 HA -0.26 0.24 0.74 -0.75 4.63 4.60 2dmwA3 ASP 74 HB2 -0.02 -0.09 0.13 -0.04 2.71 2.70 2dmwA3 ASP 74 HB3 -0.08 -0.02 0.10 -0.04 2.70 2.65 2dmwA3 ASP 75 H -0.17 0.27 0.17 -0.55 8.40 8.12 2dmwA3 ASP 75 HA 0.03 0.07 0.26 -0.75 4.63 4.24 2dmwA3 ASP 75 HB2 -0.00 0.05 -0.02 -0.04 2.71 2.70 2dmwA3 ASP 75 HB3 -0.05 0.06 0.06 -0.04 2.70 2.73 2dmwA3 ASP 76 H -0.01 0.03 -0.17 -0.55 8.40 7.71 2dmwA3 ASP 76 HA 0.02 0.06 0.29 -0.75 4.63 4.24 2dmwA3 ASP 76 HB2 0.03 -0.08 -0.01 -0.04 2.71 2.61 2dmwA3 ASP 76 HB3 0.02 0.03 -0.02 -0.04 2.70 2.69 2dmwA3 PHE 77 H 0.16 -0.05 -0.48 -0.55 8.34 7.42 2dmwA3 PHE 77 HA -0.02 -0.07 0.28 -0.75 4.62 4.06 2dmwA3 PHE 77 HB2 -0.03 -0.20 0.04 -0.04 3.15 2.92 2dmwA3 PHE 77 HB3 -0.01 0.16 -0.03 -0.04 3.06 3.14 2dmwA3 PHE 77 HD2 -0.03 0.04 -0.15 -0.04 7.28 7.09 2dmwA3 PHE 77 HE2 -0.07 0.04 -0.04 -0.04 7.38 7.28 2dmwA3 PHE 77 HZ -0.10 0.07 -0.14 -0.04 7.32 7.11 2dmwA3 GLU 78 H -0.52 0.05 0.18 -0.55 8.60 7.76 2dmwA3 GLU 78 HA -0.14 0.17 0.55 -0.75 4.29 4.12 2dmwA3 GLU 78 HB2 -0.22 0.11 0.19 -0.04 2.09 2.13 2dmwA3 GLU 78 HB3 -0.33 -0.19 0.10 -0.04 1.99 1.53 2dmwA3 GLU 78 HG2 -0.10 0.05 0.05 -0.04 2.34 2.31 2dmwA3 GLU 78 HG3 -0.10 -0.20 0.05 -0.04 2.34 2.05 2dmwA3 ARG 79 H -0.07 0.24 0.20 -0.55 8.46 8.27 2dmwA3 ARG 79 HA -0.19 0.10 0.33 -0.75 4.34 3.82 2dmwA3 ARG 79 HB2 0.03 -0.02 0.17 -0.04 1.90 2.03 2dmwA3 ARG 79 HB3 0.10 0.02 -0.04 -0.04 1.80 1.84 2dmwA3 ARG 79 HG2 0.17 -0.02 0.01 -0.04 1.67 1.78 2dmwA3 ARG 79 HG3 0.10 0.11 0.06 -0.04 1.67 1.90 2dmwA3 ARG 79 HD2 0.08 0.03 0.04 -0.04 3.22 3.33 2dmwA3 ARG 79 HD3 0.14 -0.01 0.01 -0.04 3.22 3.31 2dmwA3 SER 80 H -0.05 0.12 -0.12 -0.55 8.46 7.87 2dmwA3 SER 80 HA 0.10 0.06 0.30 -0.75 4.49 4.20 2dmwA3 SER 80 HB2 -0.06 -0.02 0.02 -0.04 3.95 3.84 2dmwA3 SER 80 HB3 -0.01 0.07 -0.00 -0.04 3.93 3.95 2dmwA3 ARG 81 H -0.25 0.08 -0.41 -0.55 8.46 7.34 2dmwA3 ARG 81 HA -0.05 0.04 0.34 -0.75 4.34 3.92 2dmwA3 ARG 81 HB2 -1.44 0.16 0.10 -0.04 1.90 0.69 2dmwA3 ARG 81 HB3 -0.21 0.01 0.03 -0.04 1.80 1.60 2dmwA3 ARG 81 HG2 -0.29 -0.12 0.06 -0.04 1.67 1.28 2dmwA3 ARG 81 HG3 -0.64 -0.08 0.11 -0.04 1.67 1.02 2dmwA3 ARG 81 HD2 -0.04 0.01 0.04 -0.04 3.22 3.19 2dmwA3 ARG 81 HD3 -0.09 0.01 0.03 -0.04 3.22 3.13 2dmwA3 ALA 82 H -0.16 0.40 -0.17 -0.55 8.40 7.92 2dmwA3 ALA 82 HA 0.29 -0.02 0.35 -0.75 4.34 4.20 2dmwA3 ALA 82 HB3 -0.16 0.02 0.04 -0.04 1.41 1.26 2dmwA3 PHE 83 H -0.22 0.47 -0.05 -0.55 8.34 7.98 2dmwA3 PHE 83 HA -0.00 0.00 0.29 -0.75 4.62 4.16 2dmwA3 PHE 83 HB2 -0.07 0.07 0.07 -0.04 3.15 3.18 2dmwA3 PHE 83 HB3 -0.04 -0.00 -0.05 -0.04 3.06 2.92 2dmwA3 PHE 83 HD2 -0.08 -0.01 -0.15 -0.04 7.28 7.00 2dmwA3 PHE 83 HE2 -0.04 0.00 -0.12 -0.04 7.38 7.19 2dmwA3 PHE 83 HZ 0.07 -0.02 -0.12 -0.04 7.32 7.20 2dmwA3 ASN 84 H 0.12 0.65 -0.32 -0.55 8.53 8.44 2dmwA3 ASN 84 HA 0.08 -0.02 0.36 -0.75 4.76 4.43 2dmwA3 ASN 84 HB2 0.07 -0.05 0.05 -0.04 2.88 2.91 2dmwA3 ASN 84 HB3 0.08 0.19 0.24 -0.04 2.79 3.25 2dmwA3 ASN 84 HD21 0.07 -0.02 -0.00 -0.04 7.03 7.04 2dmwA3 ASN 84 HD22 0.12 0.00 -0.05 -0.04 7.74 7.77 2dmwA3 PHE 85 H 0.14 0.65 0.05 -0.55 8.34 8.63 2dmwA3 PHE 85 HA -0.07 0.01 0.41 -0.75 4.62 4.21 2dmwA3 PHE 85 HB2 -0.62 -0.00 0.12 -0.04 3.15 2.60 2dmwA3 PHE 85 HB3 -0.11 0.12 0.20 -0.04 3.06 3.22 2dmwA3 PHE 85 HD2 -0.01 0.04 -0.05 -0.04 7.28 7.22 2dmwA3 PHE 85 HE2 0.04 0.00 -0.13 -0.04 7.38 7.25 2dmwA3 PHE 85 HZ 0.00 0.02 -0.11 -0.04 7.32 7.18 2dmwA3 LEU 86 H 0.12 0.66 -0.10 -0.55 8.37 8.50 2dmwA3 LEU 86 HA -0.34 -0.02 0.31 -0.75 4.35 3.54 2dmwA3 LEU 86 HB2 0.07 0.08 0.08 -0.04 1.64 1.83 2dmwA3 LEU 86 HB3 0.03 -0.02 -0.04 -0.04 1.64 1.56 2dmwA3 LEU 86 HG 0.20 0.14 -0.04 -0.04 1.64 1.90 2dmwA3 LEU 86 HD13 0.07 0.02 -0.15 -0.04 0.93 0.83 2dmwA3 LEU 86 HD23 0.21 -0.00 -0.15 -0.04 0.89 0.92 2dmwA3 ASN 87 H -0.01 0.71 -0.19 -0.55 8.53 8.49 2dmwA3 ASN 87 HA -0.11 -0.03 0.37 -0.75 4.76 4.23 2dmwA3 ASN 87 HB2 0.01 0.22 0.20 -0.04 2.88 3.27 2dmwA3 ASN 87 HB3 -0.02 -0.07 -0.02 -0.04 2.79 2.64 2dmwA3 ASN 87 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 2dmwA3 ASN 87 HD22 -0.02 -0.05 -0.04 -0.04 7.74 7.59 2dmwA3 GLU 88 H -0.08 0.54 -0.20 -0.55 8.60 8.31 2dmwA3 GLU 88 HA -0.03 -0.01 0.39 -0.75 4.29 3.89 2dmwA3 GLU 88 HB2 -0.05 0.23 0.29 -0.04 2.09 2.51 2dmwA3 GLU 88 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 2dmwA3 GLU 88 HG2 0.05 0.02 0.04 -0.04 2.34 2.41 2dmwA3 GLU 88 HG3 0.20 -0.02 -0.01 -0.04 2.34 2.47 2dmwA3 ILE 89 H -0.32 0.54 0.04 -0.55 8.25 7.96 2dmwA3 ILE 89 HA -0.02 -0.02 0.38 -0.75 4.18 3.76 2dmwA3 ILE 89 HB 0.00 -0.05 -0.04 -0.04 1.89 1.77 2dmwA3 ILE 89 HG12 -0.80 0.29 0.08 -0.04 1.49 1.02 2dmwA3 ILE 89 HG13 -0.22 0.10 -0.03 -0.04 1.21 1.02 2dmwA3 ILE 89 HG23 -0.30 -0.01 -0.01 -0.04 0.93 0.57 2dmwA3 ILE 89 HD13 -0.40 -0.03 -0.12 -0.04 0.88 0.28 2dmwA3 LYS 90 H -0.23 0.63 -0.33 -0.55 8.42 7.93 2dmwA3 LYS 90 HA -0.61 -0.03 0.30 -0.75 4.32 3.23 2dmwA3 LYS 90 HB2 -0.70 0.04 0.02 -0.04 1.87 1.19 2dmwA3 LYS 90 HB3 -0.28 0.07 0.19 -0.04 1.79 1.73 2dmwA3 LYS 90 HG2 -0.26 -0.03 -0.37 -0.04 1.46 0.76 2dmwA3 LYS 90 HG3 -1.08 -0.00 -0.11 -0.04 1.46 0.23 2dmwA3 LYS 90 HD2 -0.14 0.01 -0.20 -0.04 1.69 1.32 2dmwA3 LYS 90 HD3 -0.24 -0.03 -0.15 -0.04 1.68 1.23 2dmwA3 LYS 90 HE2 -0.11 0.07 0.01 -0.04 2.99 2.92 2dmwA3 LYS 90 HE3 -0.07 -0.03 -0.10 -0.04 2.99 2.75 2dmwA3 LYS 91 H -0.10 0.66 -0.08 -0.55 8.42 8.35 2dmwA3 LYS 91 HA -0.02 0.01 0.40 -0.75 4.32 3.96 2dmwA3 LYS 91 HB2 -0.04 0.23 0.19 -0.04 1.87 2.21 2dmwA3 LYS 91 HB3 -0.02 -0.05 -0.04 -0.04 1.79 1.64 2dmwA3 LYS 91 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.36 2dmwA3 LYS 91 HG3 -0.05 0.04 0.05 -0.04 1.46 1.46 2dmwA3 LYS 91 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2dmwA3 LYS 91 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 2dmwA3 LYS 91 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 2dmwA3 LYS 91 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.97 2dmwA3 ARG 92 H 0.01 0.56 -0.13 -0.55 8.46 8.35 2dmwA3 ARG 92 HA -0.00 0.01 0.35 -0.75 4.34 3.94 2dmwA3 ARG 92 HB2 0.08 0.11 0.19 -0.04 1.90 2.24 2dmwA3 ARG 92 HB3 0.09 -0.06 -0.03 -0.04 1.80 1.76 2dmwA3 ARG 92 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.60 2dmwA3 ARG 92 HG3 -0.01 0.17 0.00 -0.04 1.67 1.79 2dmwA3 ARG 92 HD2 -0.01 -0.01 -0.09 -0.04 3.22 3.07 2dmwA3 ARG 92 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.10 2dmwA3 PHE 93 H 0.30 0.80 -0.17 -0.55 8.34 8.71 2dmwA3 PHE 93 HA 0.03 -0.10 0.44 -0.75 4.62 4.24 2dmwA3 PHE 93 HB2 0.23 -0.02 0.06 -0.04 3.15 3.38 2dmwA3 PHE 93 HB3 0.21 0.21 0.06 -0.04 3.06 3.49 2dmwA3 PHE 93 HD2 -0.32 0.01 -0.10 -0.04 7.28 6.82 2dmwA3 PHE 93 HE2 -0.23 0.00 -0.01 -0.04 7.38 7.09 2dmwA3 PHE 93 HZ -0.17 0.03 0.02 -0.04 7.32 7.15 2dmwA3 GLN 94 H 0.13 0.46 -0.29 -0.55 8.47 8.23 2dmwA3 GLN 94 HA -0.05 0.01 0.48 -0.75 4.36 4.04 2dmwA3 GLN 94 HB2 0.03 0.08 0.16 -0.04 2.15 2.38 2dmwA3 GLN 94 HB3 0.02 -0.08 0.02 -0.04 2.02 1.94 2dmwA3 GLN 94 HG2 0.16 -0.02 -0.06 -0.04 2.40 2.45 2dmwA3 GLN 94 HG3 0.30 0.07 -0.00 -0.04 2.39 2.71 2dmwA3 GLN 94 HE21 0.26 0.09 -0.13 -0.04 6.97 7.15 2dmwA3 GLN 94 HE22 -0.01 -0.07 -0.18 -0.04 7.69 7.39 2dmwA3 THR 95 H -0.05 0.58 -0.19 -0.55 8.28 8.07 2dmwA3 THR 95 HA -0.07 0.09 0.71 -0.75 4.39 4.36 2dmwA3 THR 95 HB -0.06 0.05 0.05 -0.04 4.32 4.32 2dmwA3 THR 95 HG23 -0.06 -0.02 0.02 -0.04 1.22 1.12 2dmwA3 THR 96 H -0.20 0.42 -0.09 -0.55 8.28 7.86 2dmwA3 THR 96 HA -0.29 0.13 0.76 -0.75 4.39 4.23 2dmwA3 THR 96 HB -0.71 -0.13 0.18 -0.04 4.32 3.62 2dmwA3 THR 96 HG23 -1.03 -0.03 -0.07 -0.04 1.22 0.06 2dmwA3 TYR 97 H -0.59 0.28 0.14 -0.55 8.29 7.57 2dmwA3 TYR 97 HA -0.23 0.13 0.86 -0.75 4.56 4.57 2dmwA3 TYR 97 HB2 -0.83 0.06 0.16 -0.04 3.06 2.41 2dmwA3 TYR 97 HB3 -0.26 -0.04 0.13 -0.04 2.98 2.77 2dmwA3 TYR 97 HD2 0.00 0.06 -0.05 -0.04 7.15 7.12 2dmwA3 TYR 97 HE2 0.15 0.01 -0.09 -0.04 6.85 6.88 2dmwA3 GLY 98 H -0.27 0.12 -0.49 -0.55 8.43 7.24 2dmwA3 GLY 98 HA2 -0.33 0.12 0.51 -0.51 4.01 3.79 2dmwA3 GLY 98 HA3 -0.15 0.27 0.42 -0.51 4.01 4.04 2dmwA3 SER 99 H -0.09 0.21 -0.01 -0.55 8.46 8.02 2dmwA3 SER 99 HA -0.03 0.11 0.36 -0.75 4.49 4.18 2dmwA3 SER 99 HB2 -0.04 -0.02 0.09 -0.04 3.95 3.94 2dmwA3 SER 99 HB3 -0.02 0.01 -0.02 -0.04 3.93 3.86 2dmwA3 ARG 100 H -0.06 0.11 -0.33 -0.55 8.46 7.62 2dmwA3 ARG 100 HA -0.02 0.02 0.42 -0.75 4.34 4.01 2dmwA3 ARG 100 HB2 -0.02 0.03 0.00 -0.04 1.90 1.87 2dmwA3 ARG 100 HB3 -0.02 0.01 0.01 -0.04 1.80 1.76 2dmwA3 ARG 100 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 2dmwA3 ARG 100 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.67 2dmwA3 ARG 100 HD2 -0.02 -0.14 -0.00 -0.04 3.22 3.02 2dmwA3 ARG 100 HD3 0.02 0.10 0.05 -0.04 3.22 3.34 2dmwA3 ALA 101 H -0.09 0.24 -0.68 -0.55 8.40 7.33 2dmwA3 ALA 101 HA 0.04 0.02 0.32 -0.75 4.34 3.96 2dmwA3 ALA 101 HB3 0.03 0.08 0.15 -0.04 1.41 1.63 2dmwA3 GLN 102 H -0.01 0.22 -0.85 -0.55 8.47 7.29 2dmwA3 GLN 102 HA 0.02 0.14 0.69 -0.75 4.36 4.46 2dmwA3 GLN 102 HB2 -0.00 0.05 0.11 -0.04 2.15 2.28 2dmwA3 GLN 102 HB3 0.01 -0.09 0.06 -0.04 2.02 1.96 2dmwA3 GLN 102 HG2 -0.00 0.13 0.02 -0.04 2.40 2.50 2dmwA3 GLN 102 HG3 0.00 -0.13 0.04 -0.04 2.39 2.26 2dmwA3 GLN 102 HE21 0.03 0.02 -0.24 -0.04 6.97 6.74 2dmwA3 GLN 102 HE22 0.04 0.20 -0.03 -0.04 7.69 7.86 2dmwA3 THR 103 H 0.00 0.12 -0.00 -0.55 8.28 7.85 2dmwA3 THR 103 HA 0.01 0.18 0.94 -0.75 4.39 4.76 2dmwA3 THR 103 HB 0.00 -0.04 0.00 -0.04 4.32 4.24 2dmwA3 THR 103 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.06 2dmwA3 ALA 104 H -0.00 0.09 0.27 -0.55 8.40 8.21 2dmwA3 ALA 104 HA 0.00 -0.07 0.35 -0.75 4.34 3.87 2dmwA3 ALA 104 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.38 2dmwA3 PRO 105 HA 0.03 0.19 0.42 -0.51 4.44 4.56 2dmwA3 PRO 105 HB2 0.05 -0.09 -0.04 -0.04 2.28 2.16 2dmwA3 PRO 105 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 2dmwA3 PRO 105 HG2 0.02 -0.07 -0.12 -0.04 2.03 1.82 2dmwA3 PRO 105 HG3 0.02 0.04 0.02 -0.04 2.03 2.07 2dmwA3 PRO 105 HD2 0.00 0.01 0.18 -0.04 3.68 3.83 2dmwA3 PRO 105 HD3 0.01 0.14 0.16 -0.04 3.65 3.91 2dmwA3 PRO 106 HA 0.02 0.12 0.41 -0.51 4.44 4.48 2dmwA3 PRO 106 HB2 0.18 0.19 -0.05 -0.04 2.28 2.56 2dmwA3 PRO 106 HB3 0.06 0.05 -0.04 -0.04 2.02 2.05 2dmwA3 PRO 106 HG2 0.18 -0.10 0.15 -0.04 2.03 2.21 2dmwA3 PRO 106 HG3 0.08 0.08 0.09 -0.04 2.03 2.23 2dmwA3 PRO 106 HD2 0.06 0.05 0.20 -0.04 3.68 3.95 2dmwA3 PRO 106 HD3 0.04 0.24 0.18 -0.04 3.65 4.07 2dmwA3 TYR 107 H 0.23 0.13 -0.02 -0.55 8.29 8.08 2dmwA3 TYR 107 HA -0.01 0.30 0.72 -0.75 4.56 4.81 2dmwA3 TYR 107 HB2 -0.01 -0.01 0.17 -0.04 3.06 3.17 2dmwA3 TYR 107 HB3 -0.00 -0.03 0.26 -0.04 2.98 3.16 2dmwA3 TYR 107 HD2 -0.00 -0.04 0.02 -0.04 7.15 7.08 2dmwA3 TYR 107 HE2 0.00 -0.02 0.02 -0.04 6.85 6.81 2dmwA3 ALA 108 H 0.00 0.46 -0.68 -0.55 8.40 7.64 2dmwA3 ALA 108 HA 0.01 0.19 0.89 -0.75 4.34 4.69 2dmwA3 ALA 108 HB3 -0.01 0.09 -0.06 -0.04 1.41 1.39 2dmwA3 MET 109 H -0.05 0.32 0.00 -0.55 8.47 8.19 2dmwA3 MET 109 HA -0.16 0.09 0.65 -0.75 4.52 4.35 2dmwA3 MET 109 HB2 -0.02 0.08 0.13 -0.04 2.15 2.30 2dmwA3 MET 109 HB3 -0.36 -0.07 0.14 -0.04 2.03 1.70 2dmwA3 MET 109 HG2 -0.35 -0.01 -0.02 -0.04 2.63 2.22 2dmwA3 MET 109 HG3 -0.09 -0.04 -0.01 -0.04 2.56 2.38 2dmwA3 MET 109 HE3 -0.06 0.05 -0.14 -0.04 2.10 1.91 2dmwA3 ASN 110 H -0.04 0.32 -0.84 -0.55 8.53 7.42 2dmwA3 ASN 110 HA -0.04 0.10 0.58 -0.75 4.76 4.65 2dmwA3 ASN 110 HB2 -0.21 0.14 0.08 -0.04 2.88 2.85 2dmwA3 ASN 110 HB3 -0.03 0.04 -0.01 -0.04 2.79 2.75 2dmwA3 ASN 110 HD21 -0.10 -0.11 0.16 -0.04 7.03 6.93 2dmwA3 ASN 110 HD22 -0.03 0.06 0.06 -0.04 7.74 7.79 2dmwA3 SER 111 H -0.01 0.18 -0.02 -0.55 8.46 8.07 2dmwA3 SER 111 HA 0.01 0.15 0.48 -0.75 4.49 4.37 2dmwA3 SER 111 HB2 0.00 0.06 0.00 -0.04 3.95 3.97 2dmwA3 SER 111 HB3 0.00 0.06 0.09 -0.04 3.93 4.05 2dmwA3 GLU 112 H -0.02 0.14 -0.02 -0.55 8.60 8.14 2dmwA3 GLU 112 HA 0.04 0.08 0.31 -0.75 4.29 3.97 2dmwA3 GLU 112 HB2 -0.18 -0.06 0.07 -0.04 2.09 1.88 2dmwA3 GLU 112 HB3 0.07 0.07 -0.05 -0.04 1.99 2.04 2dmwA3 GLU 112 HG2 0.03 0.04 0.03 -0.04 2.34 2.41 2dmwA3 GLU 112 HG3 -0.04 -0.04 0.07 -0.04 2.34 2.30 2dmwA3 PHE 113 H 0.15 0.16 -0.42 -0.55 8.34 7.69 2dmwA3 PHE 113 HA 0.13 0.01 0.38 -0.75 4.62 4.39 2dmwA3 PHE 113 HB2 0.08 0.16 0.16 -0.04 3.15 3.50 2dmwA3 PHE 113 HB3 -0.02 0.05 0.03 -0.04 3.06 3.07 2dmwA3 PHE 113 HD2 0.15 -0.00 -0.04 -0.04 7.28 7.35 2dmwA3 PHE 113 HE2 0.08 -0.00 -0.04 -0.04 7.38 7.37 2dmwA3 PHE 113 HZ 0.07 0.05 -0.08 -0.04 7.32 7.32 2dmwA3 SER 114 H 0.08 0.33 -0.36 -0.55 8.46 7.96 2dmwA3 SER 114 HA -0.17 -0.05 0.29 -0.75 4.49 3.81 2dmwA3 SER 114 HB2 0.04 0.03 0.20 -0.04 3.95 4.18 2dmwA3 SER 114 HB3 0.00 0.08 0.37 -0.04 3.93 4.34 2dmwA3 SER 115 H -0.06 0.55 -0.31 -0.55 8.46 8.09 2dmwA3 SER 115 HA -0.14 0.01 0.43 -0.75 4.49 4.04 2dmwA3 SER 115 HB2 -0.04 -0.04 0.06 -0.04 3.95 3.89 2dmwA3 SER 115 HB3 -0.02 0.14 0.13 -0.04 3.93 4.13 2dmwA3 VAL 116 H -0.07 0.46 -0.01 -0.55 8.24 8.06 2dmwA3 VAL 116 HA -0.07 -0.01 0.37 -0.75 4.13 3.66 2dmwA3 VAL 116 HB -0.18 0.02 0.21 -0.04 2.12 2.12 2dmwA3 VAL 116 HG13 -0.05 -0.02 -0.13 -0.04 0.97 0.72 2dmwA3 VAL 116 HG23 0.11 0.05 0.04 -0.04 0.95 1.11 2dmwA3 LEU 117 H -0.47 0.74 -0.02 -0.55 8.37 8.07 2dmwA3 LEU 117 HA -0.21 -0.04 0.33 -0.75 4.35 3.67 2dmwA3 LEU 117 HB2 -0.52 0.14 0.04 -0.04 1.64 1.25 2dmwA3 LEU 117 HB3 -0.19 0.01 -0.06 -0.04 1.64 1.35 2dmwA3 LEU 117 HG -1.47 -0.03 -0.02 -0.04 1.64 0.08 2dmwA3 LEU 117 HD13 -0.11 -0.00 -0.11 -0.04 0.93 0.67 2dmwA3 LEU 117 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.62 2dmwA3 ALA 118 H -0.60 0.53 -0.18 -0.55 8.40 7.61 2dmwA3 ALA 118 HA -0.05 -0.05 0.34 -0.75 4.34 3.82 2dmwA3 ALA 118 HB3 -0.20 0.07 0.12 -0.04 1.41 1.36 2dmwA3 ALA 119 H -0.10 0.57 -0.18 -0.55 8.40 8.14 2dmwA3 ALA 119 HA 0.02 -0.03 0.39 -0.75 4.34 3.96 2dmwA3 ALA 119 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 2dmwA3 GLN 120 H 0.01 0.51 -0.16 -0.55 8.47 8.29 2dmwA3 GLN 120 HA 0.11 -0.01 0.44 -0.75 4.36 4.15 2dmwA3 GLN 120 HB2 0.21 0.16 0.20 -0.04 2.15 2.67 2dmwA3 GLN 120 HB3 0.43 -0.10 0.02 -0.04 2.02 2.33 2dmwA3 GLN 120 HG2 -0.01 0.17 -0.01 -0.04 2.40 2.51 2dmwA3 GLN 120 HG3 -0.01 -0.09 -0.05 -0.04 2.39 2.20 2dmwA3 GLN 120 HE21 -0.04 0.01 -0.06 -0.04 6.97 6.83 2dmwA3 GLN 120 HE22 -0.08 -0.02 -0.05 -0.04 7.69 7.50 2dmwA3 LEU 121 H 0.15 0.65 -0.08 -0.55 8.37 8.56 2dmwA3 LEU 121 HA 0.04 -0.06 0.43 -0.75 4.35 4.01 2dmwA3 LEU 121 HB2 0.21 0.15 0.18 -0.04 1.64 2.13 2dmwA3 LEU 121 HB3 0.42 0.00 -0.01 -0.04 1.64 2.02 2dmwA3 LEU 121 HG 0.03 -0.05 -0.08 -0.04 1.64 1.50 2dmwA3 LEU 121 HD13 0.24 0.00 -0.14 -0.04 0.93 0.99 2dmwA3 LEU 121 HD23 -0.03 -0.03 -0.15 -0.04 0.89 0.63 2dmwA3 LYS 122 H 0.21 0.53 0.08 -0.55 8.42 8.69 2dmwA3 LYS 122 HA 0.26 -0.01 0.35 -0.75 4.32 4.17 2dmwA3 LYS 122 HB2 0.13 0.06 0.11 -0.04 1.87 2.12 2dmwA3 LYS 122 HB3 0.14 0.03 -0.05 -0.04 1.79 1.87 2dmwA3 LYS 122 HG2 0.14 -0.04 -0.02 -0.04 1.46 1.50 2dmwA3 LYS 122 HG3 0.44 -0.03 0.05 -0.04 1.46 1.88 2dmwA3 LYS 122 HD2 0.17 -0.07 0.06 -0.04 1.69 1.81 2dmwA3 LYS 122 HD3 0.05 0.16 -0.06 -0.04 1.68 1.80 2dmwA3 LYS 122 HE2 -0.19 -0.04 -0.03 -0.04 2.99 2.69 2dmwA3 LYS 122 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.84 2dmwA3 HIS 123 H 0.21 0.32 -0.52 -0.55 8.41 7.87 2dmwA3 HIS 123 HA 0.02 -0.03 0.37 -0.75 4.63 4.23 2dmwA3 HIS 123 HB2 -0.00 -0.07 0.10 -0.04 3.26 3.25 2dmwA3 HIS 123 HB3 0.02 0.11 0.21 -0.04 3.20 3.49 2dmwA3 HIS 123 HD2 -0.65 0.00 -0.10 -0.04 6.97 6.18 2dmwA3 HIS 123 HE1 -0.06 -0.05 -0.03 -0.04 7.75 7.56 2dmwA3 HIS 124 H 0.26 0.49 -0.02 -0.55 8.41 8.60 2dmwA3 HIS 124 HA -0.03 -0.04 0.45 -0.75 4.63 4.25 2dmwA3 HIS 124 HB2 0.04 0.15 0.31 -0.04 3.26 3.72 2dmwA3 HIS 124 HB3 0.03 -0.15 0.06 -0.04 3.20 3.09 2dmwA3 HIS 124 HD2 0.14 -0.03 0.04 -0.04 6.97 7.08 2dmwA3 HIS 124 HE1 0.26 -0.03 0.01 -0.04 7.75 7.95 2dmwA3 SER 125 H 0.09 0.46 0.11 -0.55 8.46 8.57 2dmwA3 SER 125 HA -0.01 -0.10 0.43 -0.75 4.49 4.06 2dmwA3 SER 125 HB2 -0.15 -0.09 0.07 -0.04 3.95 3.75 2dmwA3 SER 125 HB3 -0.03 0.13 0.04 -0.04 3.93 4.02 2dmwA3 SER 126 H -0.02 0.05 0.16 -0.55 8.46 8.11 2dmwA3 SER 126 HA -0.02 0.27 0.52 -0.75 4.49 4.51 2dmwA3 SER 126 HB2 -0.02 0.05 0.15 -0.04 3.95 4.09 2dmwA3 SER 126 HB3 -0.01 -0.07 0.13 -0.04 3.93 3.94 2dmwA3 GLY 127 H -0.06 0.06 -0.94 -0.55 8.43 6.95 2dmwA3 GLY 127 HA2 -0.06 0.09 0.47 -0.51 4.01 4.00 2dmwA3 GLY 127 HA3 -0.13 -0.05 0.18 -0.51 4.01 3.50 2dmwA3 PRO 128 HA 0.09 -0.01 0.41 -0.51 4.44 4.42 2dmwA3 PRO 128 HB2 0.22 0.04 -0.06 -0.04 2.28 2.44 2dmwA3 PRO 128 HB3 0.40 -0.04 0.05 -0.04 2.02 2.39 2dmwA3 PRO 128 HG2 0.21 0.17 0.12 -0.04 2.03 2.49 2dmwA3 PRO 128 HG3 0.60 -0.04 0.05 -0.04 2.03 2.60 2dmwA3 PRO 128 HD2 -0.01 0.14 0.01 -0.04 3.68 3.78 2dmwA3 PRO 128 HD3 -0.18 0.04 0.07 -0.04 3.65 3.54 2dmwA3 SER 129 H 0.05 0.10 0.18 -0.55 8.46 8.24 2dmwA3 SER 129 HA 0.03 0.06 0.33 -0.75 4.49 4.15 2dmwA3 SER 129 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 2dmwA3 SER 129 HB3 0.03 -0.08 0.13 -0.04 3.93 3.96 2dmwA3 SER 130 H 0.03 0.16 0.20 -0.55 8.46 8.30 2dmwA3 SER 130 HA 0.05 0.01 0.48 -0.75 4.49 4.27 2dmwA3 SER 130 HB2 0.03 -0.01 0.09 -0.04 3.95 4.01 2dmwA3 SER 130 HB3 0.04 -0.08 -0.00 -0.04 3.93 3.85 2dmwA3 GLY 131 H 0.03 0.11 0.07 -0.55 8.43 8.09 2dmwA3 GLY 131 HA2 0.02 0.01 0.19 -0.51 4.01 3.71 2dmwA3 GLY 131 HA3 0.02 0.11 0.27 -0.51 4.01 3.90