============================================================================= 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 -2.255 4.804 -3.910 -99.200 -91.000 HIS 25 0.900 -9.826 1.543 -0.264 -99.200 -91.000 TRP 27 1.040 -9.026 7.469 2.704 -99.200 -91.000 TRP6 27 1.020 -10.819 8.497 3.841 -99.200 -91.000 PHE 32 1.000 -1.179 10.093 -3.295 -99.200 -91.000 TYR 52 0.840 12.244 5.829 -4.038 -99.200 -91.000 HIS 54 0.900 6.526 11.778 -4.727 -99.200 -91.000 TYR 57 0.840 1.750 13.403 0.363 -99.200 -91.000 PHE 59 1.000 5.481 7.473 -2.930 -99.200 -91.000 HIS 60 0.900 6.856 4.915 4.715 -99.200 -91.000 TYR 61 0.840 10.379 -1.361 -1.635 -99.200 -91.000 TYR 69 0.840 2.020 -6.519 0.517 -99.200 -91.000 PHE 77 1.000 1.452 7.648 9.285 -99.200 -91.000 PHE 83 1.000 8.441 0.369 7.269 -99.200 -91.000 PHE 85 1.000 -2.917 0.113 5.994 -99.200 -91.000 PHE 93 1.000 -2.998 -10.094 -1.886 -99.200 -91.000 TYR 97 0.840 -8.986 -12.273 -0.754 -99.200 -91.000 TYR 107 0.840 -8.631 -3.630 -12.234 -99.200 -91.000 PHE 113 1.000 -6.089 -6.516 -0.195 -99.200 -91.000 HIS 123 0.900 -11.723 -0.268 11.869 -99.200 -91.000 HIS 124 0.900 -2.592 3.238 11.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmwA12 GLY 1 HA2 -0.00 0.01 0.21 -0.51 4.01 3.72 2dmwA12 GLY 1 HA3 -0.00 -0.04 0.19 -0.51 4.01 3.64 2dmwA12 SER 2 H -0.00 0.13 0.01 -0.55 8.46 8.06 2dmwA12 SER 2 HA -0.01 0.15 0.49 -0.75 4.49 4.37 2dmwA12 SER 2 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.98 2dmwA12 SER 2 HB3 -0.00 -0.01 0.14 -0.04 3.93 4.02 2dmwA12 SER 3 H -0.01 0.49 -0.80 -0.55 8.46 7.60 2dmwA12 SER 3 HA -0.01 0.08 0.71 -0.75 4.49 4.51 2dmwA12 SER 3 HB2 -0.00 0.00 -0.05 -0.04 3.95 3.85 2dmwA12 SER 3 HB3 -0.01 0.06 0.04 -0.04 3.93 3.99 2dmwA12 GLY 4 H -0.01 0.19 0.10 -0.55 8.43 8.17 2dmwA12 GLY 4 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.79 2dmwA12 GLY 4 HA3 -0.01 0.19 0.94 -0.51 4.01 4.62 2dmwA12 SER 5 H -0.01 0.30 0.08 -0.55 8.46 8.28 2dmwA12 SER 5 HA -0.01 0.11 0.65 -0.75 4.49 4.49 2dmwA12 SER 5 HB2 -0.01 -0.04 -0.07 -0.04 3.95 3.79 2dmwA12 SER 5 HB3 -0.01 0.01 -0.05 -0.04 3.93 3.84 2dmwA12 SER 6 H -0.01 0.25 0.17 -0.55 8.46 8.33 2dmwA12 SER 6 HA -0.00 0.14 0.67 -0.75 4.49 4.54 2dmwA12 SER 6 HB2 -0.01 -0.02 -0.10 -0.04 3.95 3.78 2dmwA12 SER 6 HB3 -0.00 0.04 0.02 -0.04 3.93 3.94 2dmwA12 GLY 7 H 0.02 0.28 0.15 -0.55 8.43 8.34 2dmwA12 GLY 7 HA2 0.00 0.11 0.45 -0.51 4.01 4.06 2dmwA12 GLY 7 HA3 0.03 -0.01 0.32 -0.51 4.01 3.84 2dmwA12 MET 8 H -0.00 0.08 0.16 -0.55 8.47 8.16 2dmwA12 MET 8 HA -0.06 0.15 0.71 -0.75 4.52 4.56 2dmwA12 MET 8 HB2 -0.04 -0.11 0.17 -0.04 2.15 2.13 2dmwA12 MET 8 HB3 -0.12 0.13 0.05 -0.04 2.03 2.05 2dmwA12 MET 8 HG2 -0.04 -0.07 0.01 -0.04 2.63 2.49 2dmwA12 MET 8 HG3 -0.04 -0.01 0.04 -0.04 2.56 2.52 2dmwA12 MET 8 HE3 -0.06 0.01 -0.04 -0.04 2.10 1.96 2dmwA12 ALA 9 H -0.11 0.14 0.19 -0.55 8.40 8.07 2dmwA12 ALA 9 HA -0.32 0.08 0.58 -0.75 4.34 3.92 2dmwA12 ALA 9 HB3 0.09 0.02 0.12 -0.04 1.41 1.60 2dmwA12 ILE 10 H -0.64 0.08 0.10 -0.55 8.25 7.24 2dmwA12 ILE 10 HA -0.46 0.04 0.40 -0.75 4.18 3.40 2dmwA12 ILE 10 HB -0.52 0.00 0.05 -0.04 1.89 1.38 2dmwA12 ILE 10 HG12 -0.30 0.04 -0.03 -0.04 1.49 1.16 2dmwA12 ILE 10 HG13 -0.64 -0.10 0.07 -0.04 1.21 0.50 2dmwA12 ILE 10 HG23 -0.36 0.01 -0.26 -0.04 0.93 0.28 2dmwA12 ILE 10 HD13 -0.40 0.03 0.00 -0.04 0.88 0.47 2dmwA12 LEU 11 H -0.21 0.30 0.35 -0.55 8.37 8.25 2dmwA12 LEU 11 HA -0.21 0.21 0.95 -0.75 4.35 4.56 2dmwA12 LEU 11 HB2 -0.06 -0.04 0.15 -0.04 1.64 1.66 2dmwA12 LEU 11 HB3 0.04 -0.05 0.02 -0.04 1.64 1.62 2dmwA12 LEU 11 HG -0.21 0.31 -0.13 -0.04 1.64 1.58 2dmwA12 LEU 11 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.87 2dmwA12 LEU 11 HD23 -0.50 -0.01 -0.01 -0.04 0.89 0.34 2dmwA12 PHE 12 H -0.12 0.23 0.31 -0.55 8.34 8.20 2dmwA12 PHE 12 HA -0.01 0.17 1.03 -0.75 4.62 5.06 2dmwA12 PHE 12 HB2 -0.46 0.04 0.03 -0.04 3.15 2.71 2dmwA12 PHE 12 HB3 -0.64 -0.15 0.18 -0.04 3.06 2.40 2dmwA12 PHE 12 HD2 0.00 0.03 -0.19 -0.04 7.28 7.09 2dmwA12 PHE 12 HE2 0.04 -0.00 -0.11 -0.04 7.38 7.27 2dmwA12 PHE 12 HZ 0.04 0.02 -0.15 -0.04 7.32 7.20 2dmwA12 ALA 13 H -0.62 0.25 0.10 -0.55 8.40 7.58 2dmwA12 ALA 13 HA 0.05 0.26 0.78 -0.75 4.34 4.68 2dmwA12 ALA 13 HB3 0.20 -0.00 -0.13 -0.04 1.41 1.44 2dmwA12 VAL 14 H 0.06 0.61 0.30 -0.55 8.24 8.65 2dmwA12 VAL 14 HA -0.01 0.18 0.93 -0.75 4.13 4.48 2dmwA12 VAL 14 HB -0.02 0.10 0.18 -0.04 2.12 2.34 2dmwA12 VAL 14 HG13 -0.44 -0.14 -0.29 -0.04 0.97 0.06 2dmwA12 VAL 14 HG23 0.19 0.00 -0.20 -0.04 0.95 0.91 2dmwA12 VAL 15 H -0.07 0.65 0.33 -0.55 8.24 8.61 2dmwA12 VAL 15 HA -0.22 0.25 1.08 -0.75 4.13 4.49 2dmwA12 VAL 15 HB -0.59 -0.04 0.20 -0.04 2.12 1.65 2dmwA12 VAL 15 HG13 -0.75 0.02 -0.17 -0.04 0.97 0.02 2dmwA12 VAL 15 HG23 0.05 0.02 -0.17 -0.04 0.95 0.81 2dmwA12 ALA 16 H -0.16 0.69 0.29 -0.55 8.40 8.68 2dmwA12 ALA 16 HA -0.09 0.11 1.16 -0.75 4.34 4.77 2dmwA12 ALA 16 HB3 -0.02 -0.05 -0.24 -0.04 1.41 1.06 2dmwA12 ARG 17 H -0.05 0.36 0.26 -0.55 8.46 8.47 2dmwA12 ARG 17 HA -0.04 -0.06 0.75 -0.75 4.34 4.24 2dmwA12 ARG 17 HB2 0.00 0.09 0.21 -0.04 1.90 2.16 2dmwA12 ARG 17 HB3 0.00 0.05 0.23 -0.04 1.80 2.05 2dmwA12 ARG 17 HG2 -0.01 -0.04 0.20 -0.04 1.67 1.78 2dmwA12 ARG 17 HG3 -0.00 -0.16 0.28 -0.04 1.67 1.75 2dmwA12 ARG 17 HD2 0.01 0.01 0.12 -0.04 3.22 3.32 2dmwA12 ARG 17 HD3 0.03 0.25 0.14 -0.04 3.22 3.59 2dmwA12 GLY 18 H -0.03 0.22 0.13 -0.55 8.43 8.21 2dmwA12 GLY 18 HA2 -0.04 0.19 0.29 -0.51 4.01 3.94 2dmwA12 GLY 18 HA3 -0.02 0.03 0.46 -0.51 4.01 3.98 2dmwA12 THR 19 H -0.02 0.36 0.18 -0.55 8.28 8.26 2dmwA12 THR 19 HA -0.02 0.17 0.64 -0.75 4.39 4.43 2dmwA12 THR 19 HB -0.01 -0.06 0.16 -0.04 4.32 4.37 2dmwA12 THR 19 HG23 -0.02 0.03 -0.16 -0.04 1.22 1.02 2dmwA12 THR 20 H -0.01 0.25 -0.38 -0.55 8.28 7.59 2dmwA12 THR 20 HA 0.00 0.14 0.88 -0.75 4.39 4.66 2dmwA12 THR 20 HB -0.00 0.06 0.13 -0.04 4.32 4.46 2dmwA12 THR 20 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 2dmwA12 ILE 21 H 0.03 0.19 0.06 -0.55 8.25 7.98 2dmwA12 ILE 21 HA -0.02 0.14 0.86 -0.75 4.18 4.41 2dmwA12 ILE 21 HB 0.11 0.00 0.11 -0.04 1.89 2.07 2dmwA12 ILE 21 HG12 0.05 0.03 -0.21 -0.04 1.49 1.31 2dmwA12 ILE 21 HG13 0.03 -0.03 -0.22 -0.04 1.21 0.95 2dmwA12 ILE 21 HG23 0.04 -0.02 -0.26 -0.04 0.93 0.65 2dmwA12 ILE 21 HD13 0.08 -0.00 -0.09 -0.04 0.88 0.83 2dmwA12 LEU 22 H -0.08 0.37 0.38 -0.55 8.37 8.49 2dmwA12 LEU 22 HA 0.01 0.13 0.80 -0.75 4.35 4.54 2dmwA12 LEU 22 HB2 -0.18 0.01 0.13 -0.04 1.64 1.56 2dmwA12 LEU 22 HB3 -0.02 -0.05 0.06 -0.04 1.64 1.59 2dmwA12 LEU 22 HG -0.02 -0.10 0.02 -0.04 1.64 1.50 2dmwA12 LEU 22 HD13 0.09 0.01 0.06 -0.04 0.93 1.04 2dmwA12 LEU 22 HD23 0.03 0.01 -0.13 -0.04 0.89 0.77 2dmwA12 ALA 23 H -0.17 0.33 0.14 -0.55 8.40 8.16 2dmwA12 ALA 23 HA -0.14 0.05 0.69 -0.75 4.34 4.19 2dmwA12 ALA 23 HB3 -0.21 0.04 -0.03 -0.04 1.41 1.17 2dmwA12 LYS 24 H -0.09 0.24 0.15 -0.55 8.42 8.17 2dmwA12 LYS 24 HA -0.04 0.12 1.01 -0.75 4.32 4.65 2dmwA12 LYS 24 HB2 -0.01 -0.05 -0.04 -0.04 1.87 1.73 2dmwA12 LYS 24 HB3 0.02 0.03 -0.12 -0.04 1.79 1.67 2dmwA12 LYS 24 HG2 -0.02 0.05 -0.04 -0.04 1.46 1.41 2dmwA12 LYS 24 HG3 -0.05 0.02 0.10 -0.04 1.46 1.49 2dmwA12 LYS 24 HD2 0.10 -0.07 -0.07 -0.04 1.69 1.61 2dmwA12 LYS 24 HD3 0.12 0.03 -0.06 -0.04 1.68 1.74 2dmwA12 LYS 24 HE2 0.14 0.00 -0.03 -0.04 2.99 3.07 2dmwA12 LYS 24 HE3 0.05 0.03 -0.01 -0.04 2.99 3.02 2dmwA12 HIS 25 H -0.11 0.32 0.11 -0.55 8.41 8.18 2dmwA12 HIS 25 HA -0.12 0.07 0.72 -0.75 4.63 4.55 2dmwA12 HIS 25 HB2 -0.10 0.02 0.03 -0.04 3.26 3.18 2dmwA12 HIS 25 HB3 -0.10 -0.00 0.07 -0.04 3.20 3.12 2dmwA12 HIS 25 HD2 -0.14 -0.08 -0.01 -0.04 6.97 6.70 2dmwA12 HIS 25 HE1 -0.26 -0.02 -0.11 -0.04 7.75 7.32 2dmwA12 ALA 26 H -0.31 0.16 0.13 -0.55 8.40 7.85 2dmwA12 ALA 26 HA -0.16 0.28 1.05 -0.75 4.34 4.75 2dmwA12 ALA 26 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.36 2dmwA12 TRP 27 H 0.33 0.28 0.19 -0.55 7.97 8.22 2dmwA12 TRP 27 HA -0.11 0.08 0.50 -0.75 4.62 4.33 2dmwA12 TRP 27 HB2 0.02 -0.00 0.11 -0.04 3.23 3.31 2dmwA12 TRP 27 HB3 -0.00 0.05 -0.05 -0.04 3.23 3.19 2dmwA12 TRP 27 HD1 -0.05 0.21 0.13 -0.04 7.22 7.47 2dmwA12 TRP 27 HE1 -0.02 -0.01 -0.03 -0.04 10.20 10.09 2dmwA12 TRP 27 HE3 -0.01 0.01 0.03 -0.04 7.59 7.58 2dmwA12 TRP 27 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.37 2dmwA12 TRP 27 HZ3 -0.01 0.01 -0.00 -0.04 7.13 7.09 2dmwA12 TRP 27 HH2 -0.01 -0.00 -0.00 -0.04 7.19 7.13 2dmwA12 CYS 28 H 0.09 0.14 0.15 -0.55 8.50 8.32 2dmwA12 CYS 28 HA 0.04 0.03 0.53 -0.75 4.58 4.43 2dmwA12 CYS 28 HB2 0.06 0.01 0.22 -0.04 2.97 3.22 2dmwA12 CYS 28 HB3 0.03 -0.01 0.05 -0.04 2.97 3.00 2dmwA12 GLY 29 H 0.07 0.21 0.12 -0.55 8.43 8.28 2dmwA12 GLY 29 HA2 0.03 -0.06 0.34 -0.51 4.01 3.81 2dmwA12 GLY 29 HA3 0.07 0.16 0.65 -0.51 4.01 4.38 2dmwA12 GLY 30 H -0.03 0.07 0.10 -0.55 8.43 8.03 2dmwA12 GLY 30 HA2 -0.12 0.00 0.37 -0.51 4.01 3.75 2dmwA12 GLY 30 HA3 -0.23 0.22 0.69 -0.51 4.01 4.19 2dmwA12 ASN 31 H -0.22 0.20 0.11 -0.55 8.53 8.07 2dmwA12 ASN 31 HA -0.05 0.16 0.93 -0.75 4.76 5.04 2dmwA12 ASN 31 HB2 -0.10 0.04 0.17 -0.04 2.88 2.96 2dmwA12 ASN 31 HB3 -0.05 -0.06 0.00 -0.04 2.79 2.63 2dmwA12 ASN 31 HD21 -0.04 0.01 0.01 -0.04 7.03 6.97 2dmwA12 ASN 31 HD22 -0.02 0.05 -0.03 -0.04 7.74 7.70 2dmwA12 PHE 32 H 0.05 0.21 0.12 -0.55 8.34 8.16 2dmwA12 PHE 32 HA -0.28 0.22 0.85 -0.75 4.62 4.66 2dmwA12 PHE 32 HB2 -0.38 0.05 0.05 -0.04 3.15 2.82 2dmwA12 PHE 32 HB3 -1.70 0.00 -0.10 -0.04 3.06 1.22 2dmwA12 PHE 32 HD2 -0.12 0.00 -0.04 -0.04 7.28 7.08 2dmwA12 PHE 32 HE2 -0.26 0.05 -0.06 -0.04 7.38 7.07 2dmwA12 PHE 32 HZ -0.81 0.02 -0.07 -0.04 7.32 6.42 2dmwA12 LEU 33 H 0.14 0.11 0.08 -0.55 8.37 8.16 2dmwA12 LEU 33 HA 0.16 0.08 0.24 -0.75 4.35 4.08 2dmwA12 LEU 33 HB2 0.23 0.01 0.09 -0.04 1.64 1.93 2dmwA12 LEU 33 HB3 0.09 0.01 -0.04 -0.04 1.64 1.66 2dmwA12 LEU 33 HG 0.10 0.03 -0.10 -0.04 1.64 1.63 2dmwA12 LEU 33 HD13 0.23 0.00 -0.05 -0.04 0.93 1.07 2dmwA12 LEU 33 HD23 0.10 0.02 -0.05 -0.04 0.89 0.92 2dmwA12 GLU 34 H -0.02 -0.03 -0.88 -0.55 8.60 7.13 2dmwA12 GLU 34 HA -0.01 0.10 0.35 -0.75 4.29 3.98 2dmwA12 GLU 34 HB2 -0.03 -0.02 -0.03 -0.04 2.09 1.97 2dmwA12 GLU 34 HB3 -0.05 -0.03 0.05 -0.04 1.99 1.92 2dmwA12 GLU 34 HG2 -0.03 0.02 -0.13 -0.04 2.34 2.16 2dmwA12 GLU 34 HG3 -0.02 0.02 -0.01 -0.04 2.34 2.29 2dmwA12 VAL 35 H -0.05 0.17 0.01 -0.55 8.24 7.83 2dmwA12 VAL 35 HA -0.09 0.05 0.36 -0.75 4.13 3.70 2dmwA12 VAL 35 HB -0.06 0.00 0.13 -0.04 2.12 2.15 2dmwA12 VAL 35 HG13 0.15 0.04 -0.10 -0.04 0.97 1.02 2dmwA12 VAL 35 HG23 -0.47 0.01 -0.03 -0.04 0.95 0.41 2dmwA12 THR 36 H -0.08 0.56 -0.39 -0.55 8.28 7.82 2dmwA12 THR 36 HA 0.07 0.03 0.25 -0.75 4.39 3.99 2dmwA12 THR 36 HB -0.00 0.05 -0.12 -0.04 4.32 4.20 2dmwA12 THR 36 HG23 0.19 0.00 -0.13 -0.04 1.22 1.23 2dmwA12 GLU 37 H -0.01 0.43 -0.42 -0.55 8.60 8.05 2dmwA12 GLU 37 HA 0.00 0.06 0.48 -0.75 4.29 4.08 2dmwA12 GLU 37 HB2 -0.01 0.18 0.27 -0.04 2.09 2.49 2dmwA12 GLU 37 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.89 2dmwA12 GLU 37 HG2 0.03 -0.05 -0.05 -0.04 2.34 2.23 2dmwA12 GLU 37 HG3 0.04 0.19 0.04 -0.04 2.34 2.56 2dmwA12 GLN 38 H -0.04 0.46 0.06 -0.55 8.47 8.41 2dmwA12 GLN 38 HA -0.05 0.03 0.31 -0.75 4.36 3.90 2dmwA12 GLN 38 HB2 -0.05 -0.01 0.04 -0.04 2.15 2.09 2dmwA12 GLN 38 HB3 -0.05 -0.00 0.09 -0.04 2.02 2.02 2dmwA12 GLN 38 HG2 -0.11 0.09 0.14 -0.04 2.40 2.48 2dmwA12 GLN 38 HG3 -0.14 0.08 -0.33 -0.04 2.39 1.96 2dmwA12 GLN 38 HE21 -0.05 -0.00 -0.05 -0.04 6.97 6.83 2dmwA12 GLN 38 HE22 -0.04 -0.02 -0.04 -0.04 7.69 7.56 2dmwA12 ILE 39 H -0.10 0.35 -0.58 -0.55 8.25 7.36 2dmwA12 ILE 39 HA -0.21 0.05 0.44 -0.75 4.18 3.71 2dmwA12 ILE 39 HB -0.10 0.08 0.02 -0.04 1.89 1.85 2dmwA12 ILE 39 HG12 -0.28 0.21 0.00 -0.04 1.49 1.37 2dmwA12 ILE 39 HG13 -0.56 -0.09 -0.12 -0.04 1.21 0.40 2dmwA12 ILE 39 HG23 -0.33 -0.03 -0.14 -0.04 0.93 0.40 2dmwA12 ILE 39 HD13 -0.50 -0.01 -0.09 -0.04 0.88 0.24 2dmwA12 LEU 40 H -0.06 0.38 -0.11 -0.55 8.37 8.03 2dmwA12 LEU 40 HA -0.10 -0.04 0.41 -0.75 4.35 3.87 2dmwA12 LEU 40 HB2 -0.03 0.06 0.27 -0.04 1.64 1.90 2dmwA12 LEU 40 HB3 -0.04 0.31 0.07 -0.04 1.64 1.95 2dmwA12 LEU 40 HG 0.00 0.14 0.12 -0.04 1.64 1.86 2dmwA12 LEU 40 HD13 0.02 -0.07 -0.20 -0.04 0.93 0.64 2dmwA12 LEU 40 HD23 -0.03 0.00 0.01 -0.04 0.89 0.83 2dmwA12 ALA 41 H -0.05 0.45 -0.23 -0.55 8.40 8.01 2dmwA12 ALA 41 HA -0.04 0.02 0.27 -0.75 4.34 3.83 2dmwA12 ALA 41 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.33 2dmwA12 LYS 42 H -0.09 0.33 -0.77 -0.55 8.42 7.34 2dmwA12 LYS 42 HA -0.03 0.06 0.74 -0.75 4.32 4.33 2dmwA12 LYS 42 HB2 -0.11 0.13 0.17 -0.04 1.87 2.02 2dmwA12 LYS 42 HB3 -0.03 -0.11 0.01 -0.04 1.79 1.62 2dmwA12 LYS 42 HG2 -0.01 -0.08 -0.00 -0.04 1.46 1.33 2dmwA12 LYS 42 HG3 -0.04 0.00 -0.14 -0.04 1.46 1.24 2dmwA12 LYS 42 HD2 -0.04 -0.07 -0.04 -0.04 1.69 1.50 2dmwA12 LYS 42 HD3 -0.10 0.08 -0.00 -0.04 1.68 1.62 2dmwA12 LYS 42 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2dmwA12 LYS 42 HE3 0.01 -0.07 -0.04 -0.04 2.99 2.85 2dmwA12 ILE 43 H -0.14 0.42 0.10 -0.55 8.25 8.09 2dmwA12 ILE 43 HA -0.22 -0.04 0.47 -0.75 4.18 3.64 2dmwA12 ILE 43 HB -0.24 0.10 0.19 -0.04 1.89 1.90 2dmwA12 ILE 43 HG12 -0.49 -0.06 -0.04 -0.04 1.49 0.86 2dmwA12 ILE 43 HG13 -0.25 0.18 -0.13 -0.04 1.21 0.97 2dmwA12 ILE 43 HG23 -0.95 -0.02 -0.06 -0.04 0.93 -0.14 2dmwA12 ILE 43 HD13 -0.16 -0.05 -0.17 -0.04 0.88 0.46 2dmwA12 PRO 44 HA -0.01 0.12 0.39 -0.51 4.44 4.42 2dmwA12 PRO 44 HB2 0.05 -0.22 0.10 -0.04 2.28 2.17 2dmwA12 PRO 44 HB3 0.03 0.07 0.13 -0.04 2.02 2.22 2dmwA12 PRO 44 HG2 0.13 0.04 0.04 -0.04 2.03 2.21 2dmwA12 PRO 44 HG3 0.11 0.03 0.07 -0.04 2.03 2.20 2dmwA12 PRO 44 HD2 -0.20 0.02 0.22 -0.04 3.68 3.68 2dmwA12 PRO 44 HD3 0.00 0.25 0.26 -0.04 3.65 4.12 2dmwA12 SER 45 H 0.02 0.13 0.10 -0.55 8.46 8.16 2dmwA12 SER 45 HA 0.04 0.22 0.78 -0.75 4.49 4.77 2dmwA12 SER 45 HB2 0.02 -0.04 0.10 -0.04 3.95 3.99 2dmwA12 SER 45 HB3 0.01 0.09 -0.06 -0.04 3.93 3.92 2dmwA12 GLU 46 H 0.07 0.09 -0.16 -0.55 8.60 8.06 2dmwA12 GLU 46 HA 0.05 0.12 0.65 -0.75 4.29 4.36 2dmwA12 GLU 46 HB2 0.08 0.04 0.01 -0.04 2.09 2.17 2dmwA12 GLU 46 HB3 0.06 0.05 -0.06 -0.04 1.99 1.99 2dmwA12 GLU 46 HG2 0.04 0.03 -0.03 -0.04 2.34 2.34 2dmwA12 GLU 46 HG3 0.04 -0.09 -0.02 -0.04 2.34 2.23 2dmwA12 ASN 47 H 0.05 0.12 0.08 -0.55 8.53 8.24 2dmwA12 ASN 47 HA 0.08 0.13 0.30 -0.75 4.76 4.52 2dmwA12 ASN 47 HB2 0.04 0.03 0.14 -0.04 2.88 3.05 2dmwA12 ASN 47 HB3 0.05 -0.05 0.12 -0.04 2.79 2.86 2dmwA12 ASN 47 HD21 0.03 0.01 0.06 -0.04 7.03 7.09 2dmwA12 ASN 47 HD22 0.04 0.06 0.12 -0.04 7.74 7.92 2dmwA12 ASN 48 H 0.12 0.45 0.34 -0.55 8.53 8.89 2dmwA12 ASN 48 HA 0.04 -0.03 0.49 -0.75 4.76 4.50 2dmwA12 ASN 48 HB2 0.05 0.03 -0.02 -0.04 2.88 2.90 2dmwA12 ASN 48 HB3 0.05 0.16 -0.00 -0.04 2.79 2.95 2dmwA12 ASN 48 HD21 0.12 0.05 -0.19 -0.04 7.03 6.97 2dmwA12 ASN 48 HD22 0.14 -0.06 -0.08 -0.04 7.74 7.70 2dmwA12 LYS 49 H -0.01 0.11 0.18 -0.55 8.42 8.14 2dmwA12 LYS 49 HA -0.23 0.15 0.91 -0.75 4.32 4.40 2dmwA12 LYS 49 HB2 -0.06 0.16 0.18 -0.04 1.87 2.11 2dmwA12 LYS 49 HB3 -0.02 -0.08 0.18 -0.04 1.79 1.82 2dmwA12 LYS 49 HG2 -0.11 -0.00 -0.03 -0.04 1.46 1.27 2dmwA12 LYS 49 HG3 -0.27 -0.01 -0.05 -0.04 1.46 1.09 2dmwA12 LYS 49 HD2 -0.07 0.02 0.04 -0.04 1.69 1.64 2dmwA12 LYS 49 HD3 -0.07 -0.03 0.12 -0.04 1.68 1.66 2dmwA12 LYS 49 HE2 -0.12 0.01 0.00 -0.04 2.99 2.85 2dmwA12 LYS 49 HE3 -0.22 -0.01 -0.01 -0.04 2.99 2.71 2dmwA12 LEU 50 H -0.75 0.41 0.34 -0.55 8.37 7.82 2dmwA12 LEU 50 HA -0.00 0.11 0.78 -0.75 4.35 4.48 2dmwA12 LEU 50 HB2 0.07 0.09 -0.13 -0.04 1.64 1.62 2dmwA12 LEU 50 HB3 0.09 0.01 -0.00 -0.04 1.64 1.70 2dmwA12 LEU 50 HG 0.08 -0.10 0.03 -0.04 1.64 1.61 2dmwA12 LEU 50 HD13 0.12 0.00 -0.04 -0.04 0.93 0.97 2dmwA12 LEU 50 HD23 0.26 0.02 -0.50 -0.04 0.89 0.62 2dmwA12 THR 51 H 0.09 0.16 0.13 -0.55 8.28 8.12 2dmwA12 THR 51 HA 0.20 0.13 0.80 -0.75 4.39 4.77 2dmwA12 THR 51 HB 0.11 0.00 0.20 -0.04 4.32 4.60 2dmwA12 THR 51 HG23 0.17 0.02 -0.10 -0.04 1.22 1.26 2dmwA12 TYR 52 H 0.24 0.47 0.37 -0.55 8.29 8.82 2dmwA12 TYR 52 HA 0.09 0.12 0.91 -0.75 4.56 4.92 2dmwA12 TYR 52 HB2 0.23 0.01 -0.02 -0.04 3.06 3.24 2dmwA12 TYR 52 HB3 0.18 -0.05 0.08 -0.04 2.98 3.16 2dmwA12 TYR 52 HD2 0.05 -0.02 -0.32 -0.04 7.15 6.82 2dmwA12 TYR 52 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 2dmwA12 SER 53 H -0.10 0.20 0.18 -0.55 8.46 8.19 2dmwA12 SER 53 HA 0.18 -0.00 0.92 -0.75 4.49 4.83 2dmwA12 SER 53 HB2 0.06 0.10 -0.06 -0.04 3.95 4.01 2dmwA12 SER 53 HB3 0.05 0.00 -0.02 -0.04 3.93 3.93 2dmwA12 HIS 54 H 0.31 0.52 0.24 -0.55 8.41 8.93 2dmwA12 HIS 54 HA 0.03 0.13 0.93 -0.75 4.63 4.97 2dmwA12 HIS 54 HB2 -0.65 0.02 -0.15 -0.04 3.26 2.44 2dmwA12 HIS 54 HB3 0.10 0.02 -0.06 -0.04 3.20 3.22 2dmwA12 HIS 54 HD2 -0.10 0.05 -0.05 -0.04 6.97 6.82 2dmwA12 HIS 54 HE1 0.16 -0.02 -0.03 -0.04 7.75 7.82 2dmwA12 GLY 55 H -0.06 0.18 0.00 -0.55 8.43 8.01 2dmwA12 GLY 55 HA2 -0.08 0.05 0.33 -0.51 4.01 3.80 2dmwA12 GLY 55 HA3 -0.23 -0.06 0.42 -0.51 4.01 3.63 2dmwA12 ASN 56 H -0.05 0.07 0.28 -0.55 8.53 8.29 2dmwA12 ASN 56 HA -0.02 0.13 0.62 -0.75 4.76 4.74 2dmwA12 ASN 56 HB2 0.01 -0.01 0.09 -0.04 2.88 2.94 2dmwA12 ASN 56 HB3 -0.07 -0.02 0.13 -0.04 2.79 2.79 2dmwA12 ASN 56 HD21 0.05 0.00 0.10 -0.04 7.03 7.14 2dmwA12 ASN 56 HD22 0.00 0.02 0.04 -0.04 7.74 7.77 2dmwA12 TYR 57 H 0.21 0.22 0.15 -0.55 8.29 8.32 2dmwA12 TYR 57 HA 0.11 0.10 0.82 -0.75 4.56 4.84 2dmwA12 TYR 57 HB2 0.43 0.00 0.12 -0.04 3.06 3.57 2dmwA12 TYR 57 HB3 0.27 0.04 -0.01 -0.04 2.98 3.24 2dmwA12 TYR 57 HD2 0.08 0.03 -0.12 -0.04 7.15 7.10 2dmwA12 TYR 57 HE2 0.07 -0.00 -0.13 -0.04 6.85 6.74 2dmwA12 LEU 58 H 0.22 0.47 0.26 -0.55 8.37 8.77 2dmwA12 LEU 58 HA 0.23 0.01 0.95 -0.75 4.35 4.78 2dmwA12 LEU 58 HB2 0.11 -0.01 -0.02 -0.04 1.64 1.69 2dmwA12 LEU 58 HB3 -0.08 0.01 -0.03 -0.04 1.64 1.50 2dmwA12 LEU 58 HG 0.10 -0.04 -0.23 -0.04 1.64 1.43 2dmwA12 LEU 58 HD13 0.18 0.03 -0.14 -0.04 0.93 0.96 2dmwA12 LEU 58 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83 2dmwA12 PHE 59 H 0.15 0.61 0.39 -0.55 8.34 8.95 2dmwA12 PHE 59 HA -0.12 0.19 1.01 -0.75 4.62 4.94 2dmwA12 PHE 59 HB2 0.12 0.14 0.01 -0.04 3.15 3.38 2dmwA12 PHE 59 HB3 0.01 -0.05 -0.08 -0.04 3.06 2.90 2dmwA12 PHE 59 HD2 0.00 -0.08 -0.50 -0.04 7.28 6.66 2dmwA12 PHE 59 HE2 -0.01 -0.02 -0.25 -0.04 7.38 7.07 2dmwA12 PHE 59 HZ -0.33 -0.07 -0.14 -0.04 7.32 6.74 2dmwA12 HIS 60 H -0.03 0.38 0.24 -0.55 8.41 8.45 2dmwA12 HIS 60 HA 0.10 0.16 1.09 -0.75 4.63 5.23 2dmwA12 HIS 60 HB2 -0.13 0.02 0.10 -0.04 3.26 3.21 2dmwA12 HIS 60 HB3 -0.45 0.00 -0.01 -0.04 3.20 2.70 2dmwA12 HIS 60 HD2 -0.07 0.11 -0.07 -0.04 6.97 6.89 2dmwA12 HIS 60 HE1 0.00 0.01 -0.14 -0.04 7.75 7.57 2dmwA12 TYR 61 H 0.15 0.34 0.25 -0.55 8.29 8.47 2dmwA12 TYR 61 HA 0.22 0.52 0.96 -0.75 4.56 5.51 2dmwA12 TYR 61 HB2 0.15 -0.01 -0.15 -0.04 3.06 3.01 2dmwA12 TYR 61 HB3 0.16 -0.05 -0.15 -0.04 2.98 2.90 2dmwA12 TYR 61 HD2 0.16 -0.03 -0.25 -0.04 7.15 6.98 2dmwA12 TYR 61 HE2 0.15 0.07 0.02 -0.04 6.85 7.05 2dmwA12 ILE 62 H 0.40 0.27 0.14 -0.55 8.25 8.51 2dmwA12 ILE 62 HA 0.11 0.10 0.99 -0.75 4.18 4.62 2dmwA12 ILE 62 HB 0.16 0.01 0.13 -0.04 1.89 2.14 2dmwA12 ILE 62 HG12 0.16 0.00 -0.11 -0.04 1.49 1.50 2dmwA12 ILE 62 HG13 0.33 -0.04 -0.39 -0.04 1.21 1.07 2dmwA12 ILE 62 HG23 0.05 0.03 -0.20 -0.04 0.93 0.76 2dmwA12 ILE 62 HD13 0.20 0.00 -0.07 -0.04 0.88 0.97 2dmwA12 CYS 63 H 0.28 0.19 -0.05 -0.55 8.50 8.37 2dmwA12 CYS 63 HA 0.27 0.25 0.53 -0.75 4.58 4.87 2dmwA12 CYS 63 HB2 0.37 0.06 0.02 -0.04 2.97 3.39 2dmwA12 CYS 63 HB3 0.20 -0.16 0.13 -0.04 2.97 3.10 2dmwA12 GLN 64 H 0.23 0.58 0.26 -0.55 8.47 8.99 2dmwA12 GLN 64 HA 0.11 -0.00 0.53 -0.75 4.36 4.24 2dmwA12 GLN 64 HB2 0.13 0.07 -0.47 -0.04 2.15 1.83 2dmwA12 GLN 64 HB3 0.19 0.03 -0.06 -0.04 2.02 2.13 2dmwA12 GLN 64 HG2 0.04 -0.01 -0.08 -0.04 2.40 2.32 2dmwA12 GLN 64 HG3 0.07 -0.08 0.02 -0.04 2.39 2.35 2dmwA12 GLN 64 HE21 0.03 -0.04 0.03 -0.04 6.97 6.95 2dmwA12 GLN 64 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 2dmwA12 ASP 65 H 0.08 0.16 0.10 -0.55 8.40 8.19 2dmwA12 ASP 65 HA 0.05 0.04 0.31 -0.75 4.63 4.27 2dmwA12 ASP 65 HB2 0.07 -0.06 -0.20 -0.04 2.71 2.48 2dmwA12 ASP 65 HB3 0.09 0.15 0.10 -0.04 2.70 3.00 2dmwA12 ARG 66 H 0.07 0.00 -0.32 -0.55 8.46 7.66 2dmwA12 ARG 66 HA 0.05 0.05 0.21 -0.75 4.34 3.90 2dmwA12 ARG 66 HB2 0.03 0.31 0.03 -0.04 1.90 2.23 2dmwA12 ARG 66 HB3 0.02 -0.01 0.19 -0.04 1.80 1.96 2dmwA12 ARG 66 HG2 0.03 -0.15 -0.22 -0.04 1.67 1.30 2dmwA12 ARG 66 HG3 0.02 0.03 -0.09 -0.04 1.67 1.59 2dmwA12 ARG 66 HD2 0.02 0.01 0.01 -0.04 3.22 3.21 2dmwA12 ARG 66 HD3 0.03 0.07 0.05 -0.04 3.22 3.33 2dmwA12 ILE 67 H 0.11 0.11 -0.42 -0.55 8.25 7.50 2dmwA12 ILE 67 HA -0.04 0.10 0.84 -0.75 4.18 4.33 2dmwA12 ILE 67 HB 0.19 0.05 0.02 -0.04 1.89 2.10 2dmwA12 ILE 67 HG12 0.12 0.16 -0.36 -0.04 1.49 1.36 2dmwA12 ILE 67 HG13 0.20 -0.08 -0.12 -0.04 1.21 1.16 2dmwA12 ILE 67 HG23 -0.42 -0.03 -0.18 -0.04 0.93 0.26 2dmwA12 ILE 67 HD13 0.06 0.01 -0.25 -0.04 0.88 0.66 2dmwA12 VAL 68 H -0.14 0.35 0.01 -0.55 8.24 7.91 2dmwA12 VAL 68 HA 0.17 0.14 0.83 -0.75 4.13 4.52 2dmwA12 VAL 68 HB -0.04 0.26 0.29 -0.04 2.12 2.59 2dmwA12 VAL 68 HG13 0.03 -0.04 -0.17 -0.04 0.97 0.76 2dmwA12 VAL 68 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 2dmwA12 TYR 69 H 0.47 0.24 0.08 -0.55 8.29 8.54 2dmwA12 TYR 69 HA 0.09 0.28 1.04 -0.75 4.56 5.22 2dmwA12 TYR 69 HB2 0.13 -0.09 0.22 -0.04 3.06 3.29 2dmwA12 TYR 69 HB3 0.09 0.04 0.02 -0.04 2.98 3.09 2dmwA12 TYR 69 HD2 0.10 0.13 -0.02 -0.04 7.15 7.32 2dmwA12 TYR 69 HE2 0.15 0.09 -0.05 -0.04 6.85 6.99 2dmwA12 LEU 70 H 0.15 0.34 0.22 -0.55 8.37 8.53 2dmwA12 LEU 70 HA 0.23 0.32 0.82 -0.75 4.35 4.97 2dmwA12 LEU 70 HB2 0.15 0.04 -0.05 -0.04 1.64 1.73 2dmwA12 LEU 70 HB3 0.16 -0.06 0.02 -0.04 1.64 1.72 2dmwA12 LEU 70 HG 0.19 -0.02 -0.10 -0.04 1.64 1.66 2dmwA12 LEU 70 HD13 0.20 0.02 -0.11 -0.04 0.93 1.00 2dmwA12 LEU 70 HD23 -0.11 -0.01 -0.31 -0.04 0.89 0.41 2dmwA12 CYS 71 H 0.07 0.23 0.23 -0.55 8.50 8.48 2dmwA12 CYS 71 HA 0.08 0.08 0.68 -0.75 4.58 4.67 2dmwA12 CYS 71 HB2 0.04 0.17 0.19 -0.04 2.97 3.33 2dmwA12 CYS 71 HB3 0.17 0.01 -0.21 -0.04 2.97 2.91 2dmwA12 ILE 72 H -0.22 0.20 0.22 -0.55 8.25 7.91 2dmwA12 ILE 72 HA -0.57 0.41 0.94 -0.75 4.18 4.20 2dmwA12 ILE 72 HB -1.06 -0.13 0.18 -0.04 1.89 0.83 2dmwA12 ILE 72 HG12 -1.13 -0.01 -0.06 -0.04 1.49 0.25 2dmwA12 ILE 72 HG13 -2.03 0.12 -0.11 -0.04 1.21 -0.85 2dmwA12 ILE 72 HG23 -0.53 0.00 -0.13 -0.04 0.93 0.23 2dmwA12 ILE 72 HD13 -0.99 -0.03 -0.12 -0.04 0.88 -0.30 2dmwA12 THR 73 H -0.04 0.50 0.32 -0.55 8.28 8.50 2dmwA12 THR 73 HA -0.17 0.11 0.83 -0.75 4.39 4.40 2dmwA12 THR 73 HB -0.40 0.02 -0.02 -0.04 4.32 3.88 2dmwA12 THR 73 HG23 -0.34 -0.01 -0.34 -0.04 1.22 0.49 2dmwA12 ASP 74 H -0.09 0.24 0.08 -0.55 8.40 8.07 2dmwA12 ASP 74 HA -0.31 0.05 0.48 -0.75 4.63 4.09 2dmwA12 ASP 74 HB2 -0.04 0.10 0.18 -0.04 2.71 2.90 2dmwA12 ASP 74 HB3 0.03 -0.04 0.11 -0.04 2.70 2.76 2dmwA12 ASP 75 H -0.20 0.17 0.25 -0.55 8.40 8.07 2dmwA12 ASP 75 HA 0.04 0.07 0.35 -0.75 4.63 4.34 2dmwA12 ASP 75 HB2 -0.01 0.01 0.07 -0.04 2.71 2.74 2dmwA12 ASP 75 HB3 -0.07 0.37 0.29 -0.04 2.70 3.25 2dmwA12 ASP 76 H -0.01 -0.01 -0.15 -0.55 8.40 7.68 2dmwA12 ASP 76 HA 0.02 0.05 0.31 -0.75 4.63 4.26 2dmwA12 ASP 76 HB2 0.02 -0.11 0.02 -0.04 2.71 2.60 2dmwA12 ASP 76 HB3 0.03 0.02 -0.17 -0.04 2.70 2.53 2dmwA12 PHE 77 H 0.18 -0.02 -0.52 -0.55 8.34 7.43 2dmwA12 PHE 77 HA -0.01 -0.08 0.22 -0.75 4.62 4.00 2dmwA12 PHE 77 HB2 -0.00 -0.07 0.09 -0.04 3.15 3.13 2dmwA12 PHE 77 HB3 0.03 0.09 -0.16 -0.04 3.06 2.98 2dmwA12 PHE 77 HD2 -0.02 0.06 -0.15 -0.04 7.28 7.14 2dmwA12 PHE 77 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 2dmwA12 PHE 77 HZ 0.22 0.06 -0.10 -0.04 7.32 7.46 2dmwA12 GLU 78 H -0.99 0.04 0.13 -0.55 8.60 7.23 2dmwA12 GLU 78 HA -0.12 0.27 0.81 -0.75 4.29 4.50 2dmwA12 GLU 78 HB2 -0.25 0.12 0.09 -0.04 2.09 2.01 2dmwA12 GLU 78 HB3 -0.32 -0.20 0.05 -0.04 1.99 1.48 2dmwA12 GLU 78 HG2 -0.10 0.02 0.03 -0.04 2.34 2.25 2dmwA12 GLU 78 HG3 -0.08 -0.19 0.08 -0.04 2.34 2.10 2dmwA12 ARG 79 H -0.04 0.25 0.14 -0.55 8.46 8.25 2dmwA12 ARG 79 HA -0.30 0.11 0.32 -0.75 4.34 3.72 2dmwA12 ARG 79 HB2 0.07 -0.06 0.15 -0.04 1.90 2.02 2dmwA12 ARG 79 HB3 0.09 0.03 -0.02 -0.04 1.80 1.85 2dmwA12 ARG 79 HG2 0.18 0.02 -0.01 -0.04 1.67 1.82 2dmwA12 ARG 79 HG3 0.08 0.07 0.07 -0.04 1.67 1.85 2dmwA12 ARG 79 HD2 0.10 -0.01 0.03 -0.04 3.22 3.30 2dmwA12 ARG 79 HD3 0.19 -0.01 -0.00 -0.04 3.22 3.35 2dmwA12 SER 80 H 0.01 0.14 -0.06 -0.55 8.46 8.00 2dmwA12 SER 80 HA 0.19 0.07 0.30 -0.75 4.49 4.30 2dmwA12 SER 80 HB2 0.04 0.05 0.09 -0.04 3.95 4.09 2dmwA12 SER 80 HB3 -0.02 -0.05 0.06 -0.04 3.93 3.88 2dmwA12 ARG 81 H -0.13 0.07 -0.33 -0.55 8.46 7.51 2dmwA12 ARG 81 HA 0.10 0.05 0.34 -0.75 4.34 4.07 2dmwA12 ARG 81 HB2 -0.76 0.14 0.11 -0.04 1.90 1.34 2dmwA12 ARG 81 HB3 0.18 0.02 0.01 -0.04 1.80 1.98 2dmwA12 ARG 81 HG2 -0.06 0.02 0.04 -0.04 1.67 1.63 2dmwA12 ARG 81 HG3 -0.28 -0.07 0.05 -0.04 1.67 1.33 2dmwA12 ARG 81 HD2 -0.18 0.05 0.02 -0.04 3.22 3.07 2dmwA12 ARG 81 HD3 -0.54 -0.06 0.03 -0.04 3.22 2.62 2dmwA12 ALA 82 H -0.02 0.42 -0.21 -0.55 8.40 8.05 2dmwA12 ALA 82 HA 0.18 -0.04 0.36 -0.75 4.34 4.09 2dmwA12 ALA 82 HB3 -0.38 0.02 0.04 -0.04 1.41 1.06 2dmwA12 PHE 83 H -0.19 0.58 -0.06 -0.55 8.34 8.11 2dmwA12 PHE 83 HA 0.01 -0.00 0.33 -0.75 4.62 4.20 2dmwA12 PHE 83 HB2 -0.03 0.10 0.09 -0.04 3.15 3.27 2dmwA12 PHE 83 HB3 -0.01 -0.03 -0.05 -0.04 3.06 2.93 2dmwA12 PHE 83 HD2 -0.01 -0.03 -0.16 -0.04 7.28 7.04 2dmwA12 PHE 83 HE2 0.03 -0.00 -0.14 -0.04 7.38 7.23 2dmwA12 PHE 83 HZ 0.07 -0.01 -0.15 -0.04 7.32 7.20 2dmwA12 ASN 84 H 0.14 0.67 -0.22 -0.55 8.53 8.58 2dmwA12 ASN 84 HA 0.07 -0.02 0.34 -0.75 4.76 4.40 2dmwA12 ASN 84 HB2 0.09 -0.04 0.05 -0.04 2.88 2.94 2dmwA12 ASN 84 HB3 0.12 0.21 0.23 -0.04 2.79 3.32 2dmwA12 ASN 84 HD21 0.06 -0.02 -0.02 -0.04 7.03 7.01 2dmwA12 ASN 84 HD22 0.07 0.00 -0.04 -0.04 7.74 7.74 2dmwA12 PHE 85 H 0.09 0.54 0.00 -0.55 8.34 8.41 2dmwA12 PHE 85 HA -0.08 0.00 0.37 -0.75 4.62 4.16 2dmwA12 PHE 85 HB2 -0.52 0.00 0.10 -0.04 3.15 2.69 2dmwA12 PHE 85 HB3 -0.21 0.11 0.17 -0.04 3.06 3.09 2dmwA12 PHE 85 HD2 -0.06 0.05 -0.09 -0.04 7.28 7.14 2dmwA12 PHE 85 HE2 -0.01 -0.02 -0.18 -0.04 7.38 7.13 2dmwA12 PHE 85 HZ -0.03 0.02 -0.11 -0.04 7.32 7.15 2dmwA12 LEU 86 H 0.15 0.55 -0.15 -0.55 8.37 8.37 2dmwA12 LEU 86 HA -0.25 -0.03 0.29 -0.75 4.35 3.61 2dmwA12 LEU 86 HB2 0.12 0.10 0.14 -0.04 1.64 1.96 2dmwA12 LEU 86 HB3 0.04 -0.04 -0.05 -0.04 1.64 1.55 2dmwA12 LEU 86 HG 0.23 0.04 -0.01 -0.04 1.64 1.86 2dmwA12 LEU 86 HD13 0.17 -0.00 -0.08 -0.04 0.93 0.97 2dmwA12 LEU 86 HD23 0.22 -0.02 -0.15 -0.04 0.89 0.90 2dmwA12 ASN 87 H -0.01 0.78 -0.10 -0.55 8.53 8.65 2dmwA12 ASN 87 HA -0.13 -0.06 0.36 -0.75 4.76 4.19 2dmwA12 ASN 87 HB2 -0.00 0.07 0.12 -0.04 2.88 3.03 2dmwA12 ASN 87 HB3 -0.03 0.12 0.12 -0.04 2.79 2.96 2dmwA12 ASN 87 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 2dmwA12 ASN 87 HD22 -0.03 -0.03 -0.03 -0.04 7.74 7.61 2dmwA12 GLU 88 H -0.12 0.57 -0.19 -0.55 8.60 8.31 2dmwA12 GLU 88 HA -0.07 -0.03 0.38 -0.75 4.29 3.82 2dmwA12 GLU 88 HB2 -0.22 0.16 0.24 -0.04 2.09 2.23 2dmwA12 GLU 88 HB3 -0.08 -0.06 0.03 -0.04 1.99 1.84 2dmwA12 GLU 88 HG2 -0.02 -0.08 0.04 -0.04 2.34 2.24 2dmwA12 GLU 88 HG3 -0.02 0.22 -0.00 -0.04 2.34 2.49 2dmwA12 ILE 89 H -0.39 0.55 0.02 -0.55 8.25 7.88 2dmwA12 ILE 89 HA -0.07 -0.02 0.36 -0.75 4.18 3.69 2dmwA12 ILE 89 HB -0.04 -0.06 -0.03 -0.04 1.89 1.73 2dmwA12 ILE 89 HG12 -0.79 0.25 0.06 -0.04 1.49 0.98 2dmwA12 ILE 89 HG13 -0.20 0.13 -0.07 -0.04 1.21 1.03 2dmwA12 ILE 89 HG23 -0.47 -0.01 -0.03 -0.04 0.93 0.38 2dmwA12 ILE 89 HD13 -0.30 -0.03 -0.15 -0.04 0.88 0.36 2dmwA12 LYS 90 H -0.20 0.57 -0.50 -0.55 8.42 7.73 2dmwA12 LYS 90 HA -0.34 -0.01 0.34 -0.75 4.32 3.55 2dmwA12 LYS 90 HB2 -0.53 0.14 -0.02 -0.04 1.87 1.41 2dmwA12 LYS 90 HB3 -0.23 0.10 0.25 -0.04 1.79 1.86 2dmwA12 LYS 90 HG2 -0.23 -0.05 -0.22 -0.04 1.46 0.92 2dmwA12 LYS 90 HG3 -1.38 -0.01 -0.06 -0.04 1.46 -0.02 2dmwA12 LYS 90 HD2 -0.22 0.05 -0.11 -0.04 1.69 1.37 2dmwA12 LYS 90 HD3 -0.32 -0.02 -0.11 -0.04 1.68 1.19 2dmwA12 LYS 90 HE2 -0.09 -0.02 -0.08 -0.04 2.99 2.76 2dmwA12 LYS 90 HE3 -0.06 -0.02 -0.09 -0.04 2.99 2.78 2dmwA12 LYS 91 H -0.08 0.66 0.09 -0.55 8.42 8.54 2dmwA12 LYS 91 HA -0.00 0.00 0.39 -0.75 4.32 3.95 2dmwA12 LYS 91 HB2 -0.02 -0.04 0.00 -0.04 1.87 1.77 2dmwA12 LYS 91 HB3 -0.03 -0.01 0.11 -0.04 1.79 1.82 2dmwA12 LYS 91 HG2 -0.04 -0.05 0.04 -0.04 1.46 1.37 2dmwA12 LYS 91 HG3 -0.05 0.32 0.28 -0.04 1.46 1.97 2dmwA12 LYS 91 HD2 -0.03 0.06 0.05 -0.04 1.69 1.73 2dmwA12 LYS 91 HD3 -0.01 -0.02 -0.31 -0.04 1.68 1.30 2dmwA12 LYS 91 HE2 -0.02 -0.04 -0.07 -0.04 2.99 2.82 2dmwA12 LYS 91 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2dmwA12 ARG 92 H 0.01 0.55 -0.26 -0.55 8.46 8.22 2dmwA12 ARG 92 HA 0.01 0.01 0.34 -0.75 4.34 3.94 2dmwA12 ARG 92 HB2 0.06 0.10 0.13 -0.04 1.90 2.14 2dmwA12 ARG 92 HB3 0.09 -0.06 -0.05 -0.04 1.80 1.73 2dmwA12 ARG 92 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.58 2dmwA12 ARG 92 HG3 -0.02 0.17 -0.02 -0.04 1.67 1.77 2dmwA12 ARG 92 HD2 -0.03 -0.01 -0.10 -0.04 3.22 3.04 2dmwA12 ARG 92 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.09 2dmwA12 PHE 93 H 0.31 0.62 -0.33 -0.55 8.34 8.38 2dmwA12 PHE 93 HA 0.16 -0.06 0.51 -0.75 4.62 4.47 2dmwA12 PHE 93 HB2 0.34 0.00 0.08 -0.04 3.15 3.54 2dmwA12 PHE 93 HB3 0.24 0.21 0.13 -0.04 3.06 3.61 2dmwA12 PHE 93 HD2 0.02 -0.01 -0.06 -0.04 7.28 7.19 2dmwA12 PHE 93 HE2 -0.15 -0.01 -0.05 -0.04 7.38 7.13 2dmwA12 PHE 93 HZ -0.14 0.01 -0.01 -0.04 7.32 7.14 2dmwA12 GLN 94 H 0.11 0.53 -0.09 -0.55 8.47 8.48 2dmwA12 GLN 94 HA -0.23 0.01 0.45 -0.75 4.36 3.84 2dmwA12 GLN 94 HB2 0.01 0.05 0.11 -0.04 2.15 2.28 2dmwA12 GLN 94 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.93 2dmwA12 GLN 94 HG2 0.13 0.00 -0.05 -0.04 2.40 2.44 2dmwA12 GLN 94 HG3 0.17 0.25 -0.06 -0.04 2.39 2.70 2dmwA12 GLN 94 HE21 0.26 0.06 -0.15 -0.04 6.97 7.10 2dmwA12 GLN 94 HE22 0.12 -0.15 -0.25 -0.04 7.69 7.37 2dmwA12 THR 95 H -0.05 0.55 -0.28 -0.55 8.28 7.96 2dmwA12 THR 95 HA -0.07 0.09 0.70 -0.75 4.39 4.36 2dmwA12 THR 95 HB -0.04 0.06 0.03 -0.04 4.32 4.33 2dmwA12 THR 95 HG23 -0.06 0.02 -0.09 -0.04 1.22 1.05 2dmwA12 THR 96 H -0.14 0.32 -0.17 -0.55 8.28 7.74 2dmwA12 THR 96 HA -0.26 0.11 0.72 -0.75 4.39 4.19 2dmwA12 THR 96 HB -0.38 -0.05 0.27 -0.04 4.32 4.11 2dmwA12 THR 96 HG23 -1.51 -0.03 -0.09 -0.04 1.22 -0.45 2dmwA12 TYR 97 H -0.31 0.30 0.16 -0.55 8.29 7.89 2dmwA12 TYR 97 HA -0.12 0.15 0.84 -0.75 4.56 4.68 2dmwA12 TYR 97 HB2 -0.03 0.04 0.13 -0.04 3.06 3.16 2dmwA12 TYR 97 HB3 -0.02 -0.04 0.12 -0.04 2.98 3.00 2dmwA12 TYR 97 HD2 0.21 0.05 -0.04 -0.04 7.15 7.33 2dmwA12 TYR 97 HE2 0.21 0.00 -0.08 -0.04 6.85 6.94 2dmwA12 GLY 98 H -0.26 0.11 -0.49 -0.55 8.43 7.24 2dmwA12 GLY 98 HA2 -0.61 0.07 0.41 -0.51 4.01 3.37 2dmwA12 GLY 98 HA3 -0.24 0.27 0.43 -0.51 4.01 3.96 2dmwA12 SER 99 H -0.11 0.21 -0.02 -0.55 8.46 7.99 2dmwA12 SER 99 HA -0.05 0.07 0.32 -0.75 4.49 4.08 2dmwA12 SER 99 HB2 -0.04 0.04 0.10 -0.04 3.95 4.01 2dmwA12 SER 99 HB3 -0.04 -0.04 0.07 -0.04 3.93 3.88 2dmwA12 ARG 100 H -0.04 0.08 -0.37 -0.55 8.46 7.57 2dmwA12 ARG 100 HA -0.01 0.10 0.31 -0.75 4.34 3.99 2dmwA12 ARG 100 HB2 0.03 -0.01 -0.03 -0.04 1.90 1.85 2dmwA12 ARG 100 HB3 0.02 0.02 -0.13 -0.04 1.80 1.67 2dmwA12 ARG 100 HG2 0.01 0.08 0.04 -0.04 1.67 1.76 2dmwA12 ARG 100 HG3 0.02 -0.06 0.01 -0.04 1.67 1.60 2dmwA12 ARG 100 HD2 0.11 0.01 0.01 -0.04 3.22 3.31 2dmwA12 ARG 100 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 2dmwA12 ALA 101 H -0.13 0.33 -0.46 -0.55 8.40 7.60 2dmwA12 ALA 101 HA 0.09 -0.07 0.27 -0.75 4.34 3.87 2dmwA12 ALA 101 HB3 -0.12 0.04 0.12 -0.04 1.41 1.42 2dmwA12 GLN 102 H -0.03 0.41 -0.66 -0.55 8.47 7.64 2dmwA12 GLN 102 HA 0.01 0.09 0.70 -0.75 4.36 4.41 2dmwA12 GLN 102 HB2 -0.01 0.15 0.11 -0.04 2.15 2.36 2dmwA12 GLN 102 HB3 -0.00 -0.10 0.06 -0.04 2.02 1.94 2dmwA12 GLN 102 HG2 -0.02 0.07 -0.05 -0.04 2.40 2.35 2dmwA12 GLN 102 HG3 -0.01 -0.10 -0.00 -0.04 2.39 2.24 2dmwA12 GLN 102 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 2dmwA12 GLN 102 HE22 0.01 -0.06 0.02 -0.04 7.69 7.62 2dmwA12 THR 103 H -0.00 0.32 -0.08 -0.55 8.28 7.97 2dmwA12 THR 103 HA 0.00 0.12 0.91 -0.75 4.39 4.67 2dmwA12 THR 103 HB 0.00 -0.06 0.13 -0.04 4.32 4.35 2dmwA12 THR 103 HG23 -0.00 -0.03 -0.18 -0.04 1.22 0.97 2dmwA12 ALA 104 H 0.01 0.31 -0.08 -0.55 8.40 8.09 2dmwA12 ALA 104 HA 0.01 -0.01 0.43 -0.75 4.34 4.02 2dmwA12 ALA 104 HB3 0.01 0.02 -0.18 -0.04 1.41 1.23 2dmwA12 PRO 105 HA 0.02 0.14 0.43 -0.51 4.44 4.52 2dmwA12 PRO 105 HB2 0.04 -0.14 0.01 -0.04 2.28 2.15 2dmwA12 PRO 105 HB3 0.02 0.06 0.10 -0.04 2.02 2.15 2dmwA12 PRO 105 HG2 0.03 -0.07 -0.11 -0.04 2.03 1.85 2dmwA12 PRO 105 HG3 0.02 0.08 0.03 -0.04 2.03 2.11 2dmwA12 PRO 105 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 2dmwA12 PRO 105 HD3 0.01 0.15 0.15 -0.04 3.65 3.92 2dmwA12 PRO 106 HA 0.06 0.08 0.33 -0.51 4.44 4.40 2dmwA12 PRO 106 HB2 0.16 0.11 0.06 -0.04 2.28 2.57 2dmwA12 PRO 106 HB3 0.05 -0.05 0.05 -0.04 2.02 2.02 2dmwA12 PRO 106 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.05 2dmwA12 PRO 106 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 2dmwA12 PRO 106 HD2 0.02 0.06 0.22 -0.04 3.68 3.94 2dmwA12 PRO 106 HD3 0.01 0.19 0.19 -0.04 3.65 4.00 2dmwA12 TYR 107 H 0.17 0.09 -0.29 -0.55 8.29 7.71 2dmwA12 TYR 107 HA -0.02 0.25 0.92 -0.75 4.56 4.95 2dmwA12 TYR 107 HB2 -0.01 -0.01 0.09 -0.04 3.06 3.09 2dmwA12 TYR 107 HB3 -0.01 -0.02 0.23 -0.04 2.98 3.14 2dmwA12 TYR 107 HD2 -0.01 0.05 -0.38 -0.04 7.15 6.76 2dmwA12 TYR 107 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.78 2dmwA12 ALA 108 H 0.03 0.36 -0.29 -0.55 8.40 7.95 2dmwA12 ALA 108 HA 0.01 0.18 0.86 -0.75 4.34 4.64 2dmwA12 ALA 108 HB3 0.00 0.08 0.02 -0.04 1.41 1.47 2dmwA12 MET 109 H -0.07 0.27 0.01 -0.55 8.47 8.14 2dmwA12 MET 109 HA -0.18 0.15 0.89 -0.75 4.52 4.63 2dmwA12 MET 109 HB2 -0.48 -0.08 0.17 -0.04 2.15 1.71 2dmwA12 MET 109 HB3 -0.30 0.07 -0.04 -0.04 2.03 1.72 2dmwA12 MET 109 HG2 -0.13 0.06 -0.10 -0.04 2.63 2.42 2dmwA12 MET 109 HG3 0.10 0.04 0.00 -0.04 2.56 2.66 2dmwA12 MET 109 HE3 0.09 0.04 -0.19 -0.04 2.10 2.00 2dmwA12 ASN 110 H -0.12 0.17 -0.28 -0.55 8.53 7.75 2dmwA12 ASN 110 HA -0.10 0.12 0.75 -0.75 4.76 4.77 2dmwA12 ASN 110 HB2 -0.35 -0.04 0.15 -0.04 2.88 2.60 2dmwA12 ASN 110 HB3 -0.36 0.12 0.16 -0.04 2.79 2.66 2dmwA12 ASN 110 HD21 -0.23 0.02 -0.12 -0.04 7.03 6.66 2dmwA12 ASN 110 HD22 -0.17 0.00 -0.09 -0.04 7.74 7.44 2dmwA12 SER 111 H -0.09 0.13 -0.03 -0.55 8.46 7.92 2dmwA12 SER 111 HA -0.05 0.13 0.41 -0.75 4.49 4.23 2dmwA12 SER 111 HB2 -0.04 -0.03 0.14 -0.04 3.95 3.97 2dmwA12 SER 111 HB3 -0.03 0.07 -0.01 -0.04 3.93 3.91 2dmwA12 GLU 112 H -0.05 0.12 -0.09 -0.55 8.60 8.04 2dmwA12 GLU 112 HA 0.01 0.08 0.32 -0.75 4.29 3.94 2dmwA12 GLU 112 HB2 -0.15 -0.04 0.06 -0.04 2.09 1.92 2dmwA12 GLU 112 HB3 0.08 0.07 -0.06 -0.04 1.99 2.04 2dmwA12 GLU 112 HG2 -0.01 0.07 0.03 -0.04 2.34 2.38 2dmwA12 GLU 112 HG3 0.04 0.03 0.03 -0.04 2.34 2.40 2dmwA12 PHE 113 H 0.08 0.18 -0.42 -0.55 8.34 7.63 2dmwA12 PHE 113 HA 0.07 0.01 0.36 -0.75 4.62 4.31 2dmwA12 PHE 113 HB2 -0.06 0.24 0.16 -0.04 3.15 3.45 2dmwA12 PHE 113 HB3 -0.10 0.01 0.05 -0.04 3.06 2.98 2dmwA12 PHE 113 HD2 0.12 -0.03 -0.09 -0.04 7.28 7.25 2dmwA12 PHE 113 HE2 0.07 -0.00 -0.08 -0.04 7.38 7.33 2dmwA12 PHE 113 HZ 0.03 0.11 -0.06 -0.04 7.32 7.35 2dmwA12 SER 114 H 0.05 0.55 -0.23 -0.55 8.46 8.28 2dmwA12 SER 114 HA -0.05 -0.05 0.28 -0.75 4.49 3.91 2dmwA12 SER 114 HB2 0.01 0.07 0.18 -0.04 3.95 4.16 2dmwA12 SER 114 HB3 -0.02 0.13 0.28 -0.04 3.93 4.28 2dmwA12 SER 115 H -0.07 0.50 -0.31 -0.55 8.46 8.03 2dmwA12 SER 115 HA -0.15 0.00 0.44 -0.75 4.49 4.03 2dmwA12 SER 115 HB2 -0.05 0.17 0.15 -0.04 3.95 4.18 2dmwA12 SER 115 HB3 -0.06 -0.03 -0.03 -0.04 3.93 3.77 2dmwA12 VAL 116 H -0.13 0.47 -0.00 -0.55 8.24 8.03 2dmwA12 VAL 116 HA -0.10 -0.01 0.37 -0.75 4.13 3.63 2dmwA12 VAL 116 HB -0.36 0.07 0.19 -0.04 2.12 1.98 2dmwA12 VAL 116 HG13 -0.15 -0.02 -0.10 -0.04 0.97 0.66 2dmwA12 VAL 116 HG23 0.05 0.06 0.03 -0.04 0.95 1.05 2dmwA12 LEU 117 H -0.48 0.77 -0.11 -0.55 8.37 8.01 2dmwA12 LEU 117 HA -0.21 -0.03 0.36 -0.75 4.35 3.72 2dmwA12 LEU 117 HB2 -0.50 0.14 0.07 -0.04 1.64 1.30 2dmwA12 LEU 117 HB3 -0.17 0.02 -0.04 -0.04 1.64 1.40 2dmwA12 LEU 117 HG -1.03 -0.02 -0.05 -0.04 1.64 0.50 2dmwA12 LEU 117 HD13 0.06 0.02 -0.11 -0.04 0.93 0.86 2dmwA12 LEU 117 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.70 2dmwA12 ALA 118 H -0.75 0.53 -0.16 -0.55 8.40 7.48 2dmwA12 ALA 118 HA -0.14 -0.03 0.34 -0.75 4.34 3.75 2dmwA12 ALA 118 HB3 -0.24 0.05 0.12 -0.04 1.41 1.31 2dmwA12 ALA 119 H -0.15 0.54 -0.23 -0.55 8.40 8.02 2dmwA12 ALA 119 HA -0.14 -0.02 0.40 -0.75 4.34 3.83 2dmwA12 ALA 119 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 2dmwA12 GLN 120 H 0.01 0.47 -0.14 -0.55 8.47 8.27 2dmwA12 GLN 120 HA 0.24 0.00 0.43 -0.75 4.36 4.27 2dmwA12 GLN 120 HB2 0.24 0.13 0.20 -0.04 2.15 2.67 2dmwA12 GLN 120 HB3 0.34 -0.08 0.02 -0.04 2.02 2.25 2dmwA12 GLN 120 HG2 -0.01 0.25 0.04 -0.04 2.40 2.64 2dmwA12 GLN 120 HG3 -0.08 -0.08 -0.05 -0.04 2.39 2.14 2dmwA12 GLN 120 HE21 -0.00 0.02 -0.05 -0.04 6.97 6.89 2dmwA12 GLN 120 HE22 0.02 -0.02 -0.05 -0.04 7.69 7.60 2dmwA12 LEU 121 H 0.14 0.74 -0.06 -0.55 8.37 8.65 2dmwA12 LEU 121 HA -0.09 -0.04 0.42 -0.75 4.35 3.88 2dmwA12 LEU 121 HB2 0.17 0.11 0.13 -0.04 1.64 2.00 2dmwA12 LEU 121 HB3 0.34 0.01 -0.04 -0.04 1.64 1.90 2dmwA12 LEU 121 HG -0.26 -0.06 -0.08 -0.04 1.64 1.20 2dmwA12 LEU 121 HD13 0.20 0.00 -0.14 -0.04 0.93 0.95 2dmwA12 LEU 121 HD23 -0.23 -0.03 -0.21 -0.04 0.89 0.38 2dmwA12 LYS 122 H 0.13 0.61 0.05 -0.55 8.42 8.65 2dmwA12 LYS 122 HA 0.27 -0.06 0.32 -0.75 4.32 4.10 2dmwA12 LYS 122 HB2 -0.10 0.10 0.13 -0.04 1.87 1.96 2dmwA12 LYS 122 HB3 -0.01 -0.07 -0.04 -0.04 1.79 1.63 2dmwA12 LYS 122 HG2 0.31 -0.08 0.06 -0.04 1.46 1.71 2dmwA12 LYS 122 HG3 -0.01 0.18 0.08 -0.04 1.46 1.67 2dmwA12 LYS 122 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 2dmwA12 LYS 122 HD3 -0.08 -0.05 -0.02 -0.04 1.68 1.50 2dmwA12 LYS 122 HE2 -0.12 0.07 -0.17 -0.04 2.99 2.74 2dmwA12 LYS 122 HE3 -0.10 -0.03 -0.06 -0.04 2.99 2.76 2dmwA12 HIS 123 H 0.04 0.37 -0.46 -0.55 8.41 7.82 2dmwA12 HIS 123 HA 0.07 -0.05 0.41 -0.75 4.63 4.31 2dmwA12 HIS 123 HB2 0.11 0.14 0.20 -0.04 3.26 3.68 2dmwA12 HIS 123 HB3 0.09 -0.08 0.00 -0.04 3.20 3.17 2dmwA12 HIS 123 HD2 0.04 0.00 0.03 -0.04 6.97 7.00 2dmwA12 HIS 123 HE1 0.02 -0.07 -0.02 -0.04 7.75 7.64 2dmwA12 HIS 124 H 0.30 0.46 0.02 -0.55 8.41 8.64 2dmwA12 HIS 124 HA 0.11 -0.05 0.45 -0.75 4.63 4.38 2dmwA12 HIS 124 HB2 0.17 0.03 0.19 -0.04 3.26 3.61 2dmwA12 HIS 124 HB3 -0.01 -0.04 0.25 -0.04 3.20 3.35 2dmwA12 HIS 124 HD2 0.06 -0.10 -0.09 -0.04 6.97 6.78 2dmwA12 HIS 124 HE1 0.12 -0.05 0.04 -0.04 7.75 7.81 2dmwA12 SER 125 H 0.14 0.55 0.10 -0.55 8.46 8.71 2dmwA12 SER 125 HA 0.01 -0.14 0.42 -0.75 4.49 4.02 2dmwA12 SER 125 HB2 -0.03 0.05 0.02 -0.04 3.95 3.95 2dmwA12 SER 125 HB3 -0.02 -0.00 -0.13 -0.04 3.93 3.74 2dmwA12 SER 126 H -0.04 0.01 0.18 -0.55 8.46 8.06 2dmwA12 SER 126 HA 0.00 0.24 0.92 -0.75 4.49 4.90 2dmwA12 SER 126 HB2 -0.02 -0.07 0.26 -0.04 3.95 4.08 2dmwA12 SER 126 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 2dmwA12 GLY 127 H 0.02 0.20 0.02 -0.55 8.43 8.13 2dmwA12 GLY 127 HA2 -0.01 0.06 0.45 -0.51 4.01 4.00 2dmwA12 GLY 127 HA3 -0.06 0.00 0.29 -0.51 4.01 3.74 2dmwA12 PRO 128 HA 0.14 0.07 0.41 -0.51 4.44 4.55 2dmwA12 PRO 128 HB2 0.14 0.01 -0.05 -0.04 2.28 2.34 2dmwA12 PRO 128 HB3 0.42 -0.02 0.08 -0.04 2.02 2.46 2dmwA12 PRO 128 HG2 0.16 0.19 0.13 -0.04 2.03 2.47 2dmwA12 PRO 128 HG3 0.55 -0.00 0.06 -0.04 2.03 2.60 2dmwA12 PRO 128 HD2 0.07 0.12 0.06 -0.04 3.68 3.89 2dmwA12 PRO 128 HD3 0.07 0.08 0.05 -0.04 3.65 3.81 2dmwA12 SER 129 H 0.07 0.09 -0.10 -0.55 8.46 7.97 2dmwA12 SER 129 HA 0.04 -0.08 0.31 -0.75 4.49 4.01 2dmwA12 SER 129 HB2 0.06 0.15 0.14 -0.04 3.95 4.26 2dmwA12 SER 129 HB3 0.04 -0.03 -0.00 -0.04 3.93 3.89 2dmwA12 SER 130 H 0.03 -0.02 0.17 -0.55 8.46 8.09 2dmwA12 SER 130 HA 0.03 0.08 0.42 -0.75 4.49 4.26 2dmwA12 SER 130 HB2 0.03 -0.04 0.11 -0.04 3.95 4.00 2dmwA12 SER 130 HB3 0.02 -0.02 0.03 -0.04 3.93 3.92 2dmwA12 GLY 131 H 0.02 0.19 0.10 -0.55 8.43 8.20 2dmwA12 GLY 131 HA2 0.02 -0.01 0.15 -0.51 4.01 3.66 2dmwA12 GLY 131 HA3 0.02 0.25 0.55 -0.51 4.01 4.31