============================================================================= 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 -2.199 5.076 -3.779 -99.200 -91.000 HIS 25 0.900 -10.007 1.524 -0.634 -99.200 -91.000 TRP 27 1.040 -8.833 7.399 2.789 -99.200 -91.000 TRP6 27 1.020 -10.694 8.406 3.832 -99.200 -91.000 PHE 32 1.000 -0.813 10.354 -3.425 -99.200 -91.000 TYR 52 0.840 12.619 6.341 -4.247 -99.200 -91.000 HIS 54 0.900 7.575 11.281 -6.014 -99.200 -91.000 TYR 57 0.840 1.673 13.452 -0.030 -99.200 -91.000 PHE 59 1.000 5.610 7.709 -2.880 -99.200 -91.000 HIS 60 0.900 7.258 5.016 4.646 -99.200 -91.000 TYR 61 0.840 10.130 -1.475 -1.516 -99.200 -91.000 TYR 69 0.840 1.430 -6.425 0.680 -99.200 -91.000 PHE 77 1.000 1.642 7.482 9.378 -99.200 -91.000 PHE 83 1.000 8.684 0.947 6.943 -99.200 -91.000 PHE 85 1.000 -2.525 -0.064 6.017 -99.200 -91.000 PHE 93 1.000 -3.565 -10.038 -1.640 -99.200 -91.000 TYR 97 0.840 -8.768 -12.719 -1.047 -99.200 -91.000 TYR 107 0.840 -6.473 -2.815 -11.919 -99.200 -91.000 PHE 113 1.000 -5.974 -6.400 0.030 -99.200 -91.000 HIS 123 0.900 -9.934 0.115 13.954 -99.200 -91.000 HIS 124 0.900 -2.833 3.621 10.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmwA16 GLY 1 HA2 0.00 -0.03 0.14 -0.51 4.01 3.62 2dmwA16 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.60 2dmwA16 SER 2 H 0.00 0.12 0.02 -0.55 8.46 8.06 2dmwA16 SER 2 HA 0.01 0.20 0.87 -0.75 4.49 4.81 2dmwA16 SER 2 HB2 0.00 -0.02 0.19 -0.04 3.95 4.08 2dmwA16 SER 2 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 2dmwA16 SER 3 H 0.01 0.29 -0.01 -0.55 8.46 8.20 2dmwA16 SER 3 HA 0.01 0.08 0.54 -0.75 4.49 4.37 2dmwA16 SER 3 HB2 0.01 0.04 0.08 -0.04 3.95 4.04 2dmwA16 SER 3 HB3 0.02 0.00 -0.03 -0.04 3.93 3.88 2dmwA16 GLY 4 H 0.02 0.15 0.03 -0.55 8.43 8.08 2dmwA16 GLY 4 HA2 0.05 0.00 0.37 -0.51 4.01 3.92 2dmwA16 GLY 4 HA3 0.04 0.21 0.87 -0.51 4.01 4.62 2dmwA16 SER 5 H 0.02 0.26 -0.20 -0.55 8.46 7.98 2dmwA16 SER 5 HA -0.02 0.19 1.00 -0.75 4.49 4.91 2dmwA16 SER 5 HB2 0.01 0.03 0.02 -0.04 3.95 3.97 2dmwA16 SER 5 HB3 0.04 -0.01 -0.03 -0.04 3.93 3.89 2dmwA16 SER 6 H -0.13 0.24 0.16 -0.55 8.46 8.18 2dmwA16 SER 6 HA -0.07 0.20 0.89 -0.75 4.49 4.75 2dmwA16 SER 6 HB2 -0.07 0.00 -0.04 -0.04 3.95 3.79 2dmwA16 SER 6 HB3 -0.07 -0.01 0.05 -0.04 3.93 3.86 2dmwA16 GLY 7 H -0.09 0.12 0.10 -0.55 8.43 8.01 2dmwA16 GLY 7 HA2 -0.11 0.10 0.31 -0.51 4.01 3.80 2dmwA16 GLY 7 HA3 -0.21 0.07 0.47 -0.51 4.01 3.83 2dmwA16 MET 8 H -0.09 0.16 -0.04 -0.55 8.47 7.96 2dmwA16 MET 8 HA -0.05 0.22 0.91 -0.75 4.52 4.85 2dmwA16 MET 8 HB2 -0.02 0.01 0.21 -0.04 2.15 2.31 2dmwA16 MET 8 HB3 0.03 -0.00 0.11 -0.04 2.03 2.12 2dmwA16 MET 8 HG2 -0.02 0.03 -0.06 -0.04 2.63 2.54 2dmwA16 MET 8 HG3 -0.04 -0.07 -0.30 -0.04 2.56 2.12 2dmwA16 MET 8 HE3 -0.03 -0.00 0.04 -0.04 2.10 2.07 2dmwA16 ALA 9 H -0.15 0.44 -0.04 -0.55 8.40 8.11 2dmwA16 ALA 9 HA -0.04 0.02 0.41 -0.75 4.34 3.98 2dmwA16 ALA 9 HB3 -0.17 0.04 0.01 -0.04 1.41 1.25 2dmwA16 ILE 10 H -0.42 0.10 0.08 -0.55 8.25 7.47 2dmwA16 ILE 10 HA -0.45 0.00 0.39 -0.75 4.18 3.37 2dmwA16 ILE 10 HB -0.32 0.02 0.01 -0.04 1.89 1.56 2dmwA16 ILE 10 HG12 -0.28 0.03 -0.05 -0.04 1.49 1.15 2dmwA16 ILE 10 HG13 -0.53 -0.11 0.05 -0.04 1.21 0.57 2dmwA16 ILE 10 HG23 -0.23 -0.01 -0.18 -0.04 0.93 0.47 2dmwA16 ILE 10 HD13 -0.36 0.03 -0.03 -0.04 0.88 0.48 2dmwA16 LEU 11 H -0.21 0.33 0.36 -0.55 8.37 8.31 2dmwA16 LEU 11 HA -0.23 0.22 0.99 -0.75 4.35 4.57 2dmwA16 LEU 11 HB2 -0.09 -0.02 0.17 -0.04 1.64 1.65 2dmwA16 LEU 11 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.58 2dmwA16 LEU 11 HG -0.24 0.26 -0.15 -0.04 1.64 1.46 2dmwA16 LEU 11 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 2dmwA16 LEU 11 HD23 -0.52 -0.00 0.04 -0.04 0.89 0.37 2dmwA16 PHE 12 H -0.10 0.30 0.35 -0.55 8.34 8.33 2dmwA16 PHE 12 HA -0.05 0.14 1.04 -0.75 4.62 4.99 2dmwA16 PHE 12 HB2 -0.46 0.07 0.05 -0.04 3.15 2.77 2dmwA16 PHE 12 HB3 -0.61 -0.14 0.20 -0.04 3.06 2.47 2dmwA16 PHE 12 HD2 -0.05 0.05 -0.22 -0.04 7.28 7.01 2dmwA16 PHE 12 HE2 0.02 -0.02 -0.12 -0.04 7.38 7.21 2dmwA16 PHE 12 HZ 0.02 -0.01 -0.15 -0.04 7.32 7.14 2dmwA16 ALA 13 H -0.56 0.29 0.15 -0.55 8.40 7.73 2dmwA16 ALA 13 HA 0.08 0.25 0.83 -0.75 4.34 4.74 2dmwA16 ALA 13 HB3 0.24 0.01 -0.12 -0.04 1.41 1.50 2dmwA16 VAL 14 H 0.06 0.63 0.30 -0.55 8.24 8.68 2dmwA16 VAL 14 HA -0.03 0.20 0.96 -0.75 4.13 4.50 2dmwA16 VAL 14 HB -0.06 0.04 0.15 -0.04 2.12 2.20 2dmwA16 VAL 14 HG13 -0.36 -0.08 -0.35 -0.04 0.97 0.13 2dmwA16 VAL 14 HG23 0.15 -0.00 -0.22 -0.04 0.95 0.84 2dmwA16 VAL 15 H -0.11 0.66 0.33 -0.55 8.24 8.57 2dmwA16 VAL 15 HA -0.33 0.29 1.09 -0.75 4.13 4.42 2dmwA16 VAL 15 HB -0.59 -0.05 0.20 -0.04 2.12 1.63 2dmwA16 VAL 15 HG13 -0.82 0.01 -0.15 -0.04 0.97 -0.02 2dmwA16 VAL 15 HG23 -0.12 0.01 -0.17 -0.04 0.95 0.63 2dmwA16 ALA 16 H -0.23 0.71 0.28 -0.55 8.40 8.61 2dmwA16 ALA 16 HA -0.15 0.05 0.96 -0.75 4.34 4.45 2dmwA16 ALA 16 HB3 -0.07 -0.02 -0.37 -0.04 1.41 0.92 2dmwA16 ARG 17 H -0.07 0.68 0.23 -0.55 8.46 8.76 2dmwA16 ARG 17 HA -0.04 0.03 0.92 -0.75 4.34 4.50 2dmwA16 ARG 17 HB2 -0.00 0.09 0.19 -0.04 1.90 2.14 2dmwA16 ARG 17 HB3 -0.02 0.03 0.17 -0.04 1.80 1.94 2dmwA16 ARG 17 HG2 -0.03 0.12 0.28 -0.04 1.67 2.00 2dmwA16 ARG 17 HG3 -0.01 -0.11 0.26 -0.04 1.67 1.77 2dmwA16 ARG 17 HD2 0.00 0.04 0.09 -0.04 3.22 3.31 2dmwA16 ARG 17 HD3 -0.00 0.02 0.08 -0.04 3.22 3.27 2dmwA16 GLY 18 H -0.02 0.19 -0.01 -0.55 8.43 8.04 2dmwA16 GLY 18 HA2 -0.02 0.18 0.28 -0.51 4.01 3.94 2dmwA16 GLY 18 HA3 -0.01 0.06 0.45 -0.51 4.01 4.00 2dmwA16 THR 19 H -0.01 0.42 0.22 -0.55 8.28 8.36 2dmwA16 THR 19 HA -0.01 0.15 0.65 -0.75 4.39 4.43 2dmwA16 THR 19 HB 0.00 -0.04 0.18 -0.04 4.32 4.42 2dmwA16 THR 19 HG23 -0.01 0.03 -0.18 -0.04 1.22 1.02 2dmwA16 THR 20 H -0.02 0.18 -0.41 -0.55 8.28 7.48 2dmwA16 THR 20 HA 0.01 0.14 0.78 -0.75 4.39 4.56 2dmwA16 THR 20 HB -0.01 0.05 0.16 -0.04 4.32 4.48 2dmwA16 THR 20 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.09 2dmwA16 ILE 21 H -0.00 0.20 0.02 -0.55 8.25 7.92 2dmwA16 ILE 21 HA -0.13 0.06 0.67 -0.75 4.18 4.03 2dmwA16 ILE 21 HB -0.14 0.02 0.06 -0.04 1.89 1.79 2dmwA16 ILE 21 HG12 -0.03 0.02 -0.20 -0.04 1.49 1.24 2dmwA16 ILE 21 HG13 -0.01 -0.03 -0.15 -0.04 1.21 0.98 2dmwA16 ILE 21 HG23 -0.24 -0.01 -0.32 -0.04 0.93 0.31 2dmwA16 ILE 21 HD13 0.07 0.00 -0.09 -0.04 0.88 0.82 2dmwA16 LEU 22 H -0.21 0.43 0.42 -0.55 8.37 8.47 2dmwA16 LEU 22 HA -0.17 -0.11 0.85 -0.75 4.35 4.17 2dmwA16 LEU 22 HB2 -0.21 0.05 0.12 -0.04 1.64 1.56 2dmwA16 LEU 22 HB3 -0.06 -0.06 0.07 -0.04 1.64 1.54 2dmwA16 LEU 22 HG -0.09 -0.01 0.03 -0.04 1.64 1.54 2dmwA16 LEU 22 HD13 0.00 0.01 0.01 -0.04 0.93 0.92 2dmwA16 LEU 22 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 2dmwA16 ALA 23 H -0.28 0.42 0.19 -0.55 8.40 8.18 2dmwA16 ALA 23 HA -0.17 0.05 0.74 -0.75 4.34 4.20 2dmwA16 ALA 23 HB3 -0.14 0.06 0.00 -0.04 1.41 1.29 2dmwA16 LYS 24 H -0.12 0.21 0.09 -0.55 8.42 8.04 2dmwA16 LYS 24 HA -0.08 0.11 1.03 -0.75 4.32 4.63 2dmwA16 LYS 24 HB2 -0.04 -0.03 -0.03 -0.04 1.87 1.73 2dmwA16 LYS 24 HB3 -0.09 -0.01 -0.12 -0.04 1.79 1.53 2dmwA16 LYS 24 HG2 -0.11 0.02 -0.02 -0.04 1.46 1.30 2dmwA16 LYS 24 HG3 0.03 0.04 0.03 -0.04 1.46 1.52 2dmwA16 LYS 24 HD2 0.10 -0.05 -0.09 -0.04 1.69 1.61 2dmwA16 LYS 24 HD3 0.18 0.01 -0.06 -0.04 1.68 1.76 2dmwA16 LYS 24 HE2 0.19 -0.01 -0.04 -0.04 2.99 3.09 2dmwA16 LYS 24 HE3 0.34 0.04 -0.02 -0.04 2.99 3.30 2dmwA16 HIS 25 H -0.15 0.27 0.09 -0.55 8.41 8.08 2dmwA16 HIS 25 HA -0.12 0.05 0.63 -0.75 4.63 4.44 2dmwA16 HIS 25 HB2 -0.08 0.06 -0.03 -0.04 3.26 3.17 2dmwA16 HIS 25 HB3 -0.10 0.02 0.03 -0.04 3.20 3.10 2dmwA16 HIS 25 HD2 -0.11 -0.03 -0.13 -0.04 6.97 6.66 2dmwA16 HIS 25 HE1 -0.24 -0.03 -0.01 -0.04 7.75 7.42 2dmwA16 ALA 26 H -0.36 0.18 0.14 -0.55 8.40 7.82 2dmwA16 ALA 26 HA -0.33 0.27 1.05 -0.75 4.34 4.58 2dmwA16 ALA 26 HB3 -0.43 -0.03 0.03 -0.04 1.41 0.95 2dmwA16 TRP 27 H 0.25 0.32 0.18 -0.55 7.97 8.17 2dmwA16 TRP 27 HA -0.12 0.07 0.53 -0.75 4.62 4.34 2dmwA16 TRP 27 HB2 -0.02 -0.03 0.11 -0.04 3.23 3.25 2dmwA16 TRP 27 HB3 -0.01 0.09 -0.01 -0.04 3.23 3.26 2dmwA16 TRP 27 HD1 -0.11 0.28 0.17 -0.04 7.22 7.52 2dmwA16 TRP 27 HE1 -0.03 -0.05 -0.02 -0.04 10.20 10.06 2dmwA16 TRP 27 HE3 -0.01 0.05 0.10 -0.04 7.59 7.68 2dmwA16 TRP 27 HZ2 -0.00 -0.02 -0.00 -0.04 7.44 7.37 2dmwA16 TRP 27 HZ3 -0.00 0.01 0.05 -0.04 7.13 7.14 2dmwA16 TRP 27 HH2 -0.00 -0.00 0.03 -0.04 7.19 7.17 2dmwA16 CYS 28 H 0.11 0.14 0.18 -0.55 8.50 8.37 2dmwA16 CYS 28 HA 0.07 0.01 0.54 -0.75 4.58 4.45 2dmwA16 CYS 28 HB2 -0.00 0.01 0.14 -0.04 2.97 3.08 2dmwA16 CYS 28 HB3 0.08 0.04 0.22 -0.04 2.97 3.26 2dmwA16 GLY 29 H 0.08 0.14 0.15 -0.55 8.43 8.26 2dmwA16 GLY 29 HA2 0.05 -0.02 0.30 -0.51 4.01 3.83 2dmwA16 GLY 29 HA3 0.09 0.17 0.56 -0.51 4.01 4.32 2dmwA16 GLY 30 H -0.01 0.06 0.11 -0.55 8.43 8.05 2dmwA16 GLY 30 HA2 -0.11 0.01 0.35 -0.51 4.01 3.75 2dmwA16 GLY 30 HA3 -0.22 0.27 0.80 -0.51 4.01 4.36 2dmwA16 ASN 31 H -0.22 0.20 0.11 -0.55 8.53 8.08 2dmwA16 ASN 31 HA -0.05 0.13 0.87 -0.75 4.76 4.96 2dmwA16 ASN 31 HB2 -0.11 0.05 0.18 -0.04 2.88 2.96 2dmwA16 ASN 31 HB3 -0.06 -0.07 0.00 -0.04 2.79 2.62 2dmwA16 ASN 31 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 2dmwA16 ASN 31 HD22 -0.00 0.06 -0.05 -0.04 7.74 7.71 2dmwA16 PHE 32 H 0.06 0.19 0.13 -0.55 8.34 8.17 2dmwA16 PHE 32 HA -0.29 0.23 0.82 -0.75 4.62 4.63 2dmwA16 PHE 32 HB2 -0.54 0.04 0.03 -0.04 3.15 2.64 2dmwA16 PHE 32 HB3 -1.50 -0.00 -0.13 -0.04 3.06 1.39 2dmwA16 PHE 32 HD2 -0.21 0.00 -0.10 -0.04 7.28 6.93 2dmwA16 PHE 32 HE2 -0.40 0.07 -0.10 -0.04 7.38 6.91 2dmwA16 PHE 32 HZ -1.30 0.05 -0.09 -0.04 7.32 5.93 2dmwA16 LEU 33 H 0.16 0.11 0.08 -0.55 8.37 8.17 2dmwA16 LEU 33 HA 0.16 0.07 0.25 -0.75 4.35 4.08 2dmwA16 LEU 33 HB2 0.24 0.04 0.07 -0.04 1.64 1.95 2dmwA16 LEU 33 HB3 0.10 -0.02 0.02 -0.04 1.64 1.71 2dmwA16 LEU 33 HG 0.09 0.03 -0.26 -0.04 1.64 1.46 2dmwA16 LEU 33 HD13 0.17 0.00 -0.04 -0.04 0.93 1.02 2dmwA16 LEU 33 HD23 0.12 0.02 -0.06 -0.04 0.89 0.92 2dmwA16 GLU 34 H -0.01 0.01 -0.70 -0.55 8.60 7.35 2dmwA16 GLU 34 HA -0.00 0.09 0.32 -0.75 4.29 3.95 2dmwA16 GLU 34 HB2 -0.05 0.00 -0.03 -0.04 2.09 1.98 2dmwA16 GLU 34 HB3 -0.03 0.08 -0.06 -0.04 1.99 1.94 2dmwA16 GLU 34 HG2 -0.01 0.05 -0.02 -0.04 2.34 2.32 2dmwA16 GLU 34 HG3 -0.01 -0.08 -0.06 -0.04 2.34 2.15 2dmwA16 VAL 35 H -0.06 0.16 -0.04 -0.55 8.24 7.75 2dmwA16 VAL 35 HA -0.08 0.05 0.33 -0.75 4.13 3.68 2dmwA16 VAL 35 HB -0.11 0.01 0.11 -0.04 2.12 2.08 2dmwA16 VAL 35 HG13 0.11 0.03 -0.11 -0.04 0.97 0.95 2dmwA16 VAL 35 HG23 -0.55 0.00 -0.02 -0.04 0.95 0.34 2dmwA16 THR 36 H -0.06 0.56 -0.54 -0.55 8.28 7.69 2dmwA16 THR 36 HA 0.05 0.03 0.29 -0.75 4.39 4.01 2dmwA16 THR 36 HB 0.01 0.09 -0.03 -0.04 4.32 4.35 2dmwA16 THR 36 HG23 0.11 -0.01 -0.20 -0.04 1.22 1.07 2dmwA16 GLU 37 H 0.01 0.72 -0.04 -0.55 8.60 8.74 2dmwA16 GLU 37 HA 0.01 -0.01 0.36 -0.75 4.29 3.89 2dmwA16 GLU 37 HB2 0.01 0.13 0.19 -0.04 2.09 2.39 2dmwA16 GLU 37 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 2dmwA16 GLU 37 HG2 0.04 -0.08 -0.02 -0.04 2.34 2.24 2dmwA16 GLU 37 HG3 0.05 0.14 0.03 -0.04 2.34 2.52 2dmwA16 GLN 38 H -0.02 0.47 -0.16 -0.55 8.47 8.20 2dmwA16 GLN 38 HA -0.02 0.03 0.32 -0.75 4.36 3.94 2dmwA16 GLN 38 HB2 -0.05 0.07 0.08 -0.04 2.15 2.21 2dmwA16 GLN 38 HB3 -0.04 -0.00 -0.05 -0.04 2.02 1.88 2dmwA16 GLN 38 HG2 -0.02 0.07 -0.03 -0.04 2.40 2.38 2dmwA16 GLN 38 HG3 -0.02 -0.03 -0.04 -0.04 2.39 2.26 2dmwA16 GLN 38 HE21 -0.01 -0.02 -0.09 -0.04 6.97 6.81 2dmwA16 GLN 38 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.59 2dmwA16 ILE 39 H -0.07 0.41 -0.34 -0.55 8.25 7.69 2dmwA16 ILE 39 HA -0.15 0.04 0.39 -0.75 4.18 3.70 2dmwA16 ILE 39 HB -0.05 0.10 0.10 -0.04 1.89 2.00 2dmwA16 ILE 39 HG12 -0.22 0.20 0.07 -0.04 1.49 1.50 2dmwA16 ILE 39 HG13 -0.38 -0.09 -0.07 -0.04 1.21 0.63 2dmwA16 ILE 39 HG23 -0.19 -0.03 -0.11 -0.04 0.93 0.56 2dmwA16 ILE 39 HD13 -0.57 -0.02 -0.06 -0.04 0.88 0.19 2dmwA16 LEU 40 H -0.04 0.53 -0.12 -0.55 8.37 8.19 2dmwA16 LEU 40 HA -0.09 -0.05 0.38 -0.75 4.35 3.84 2dmwA16 LEU 40 HB2 -0.02 0.11 0.19 -0.04 1.64 1.88 2dmwA16 LEU 40 HB3 -0.03 0.35 0.04 -0.04 1.64 1.95 2dmwA16 LEU 40 HG -0.00 0.22 -0.03 -0.04 1.64 1.79 2dmwA16 LEU 40 HD13 -0.00 -0.06 -0.24 -0.04 0.93 0.58 2dmwA16 LEU 40 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.71 2dmwA16 ALA 41 H -0.03 0.45 -0.18 -0.55 8.40 8.09 2dmwA16 ALA 41 HA -0.02 -0.00 0.26 -0.75 4.34 3.82 2dmwA16 ALA 41 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.40 2dmwA16 LYS 42 H -0.05 0.30 -0.97 -0.55 8.42 7.15 2dmwA16 LYS 42 HA -0.00 0.06 0.74 -0.75 4.32 4.36 2dmwA16 LYS 42 HB2 -0.04 0.19 0.16 -0.04 1.87 2.13 2dmwA16 LYS 42 HB3 0.04 -0.12 0.01 -0.04 1.79 1.69 2dmwA16 LYS 42 HG2 0.02 -0.07 -0.02 -0.04 1.46 1.35 2dmwA16 LYS 42 HG3 -0.02 0.03 -0.14 -0.04 1.46 1.29 2dmwA16 LYS 42 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.53 2dmwA16 LYS 42 HD3 0.02 -0.08 -0.04 -0.04 1.68 1.54 2dmwA16 LYS 42 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.84 2dmwA16 LYS 42 HE3 -0.04 0.23 -0.14 -0.04 2.99 3.01 2dmwA16 ILE 43 H -0.09 0.36 0.12 -0.55 8.25 8.09 2dmwA16 ILE 43 HA -0.13 0.02 0.56 -0.75 4.18 3.88 2dmwA16 ILE 43 HB -0.26 0.02 0.16 -0.04 1.89 1.77 2dmwA16 ILE 43 HG12 -0.42 -0.02 -0.04 -0.04 1.49 0.97 2dmwA16 ILE 43 HG13 -0.19 0.19 -0.09 -0.04 1.21 1.08 2dmwA16 ILE 43 HG23 -1.07 -0.01 -0.06 -0.04 0.93 -0.25 2dmwA16 ILE 43 HD13 -0.42 -0.05 -0.13 -0.04 0.88 0.24 2dmwA16 PRO 44 HA 0.01 0.08 0.41 -0.51 4.44 4.43 2dmwA16 PRO 44 HB2 0.06 -0.10 -0.01 -0.04 2.28 2.18 2dmwA16 PRO 44 HB3 0.04 0.07 0.09 -0.04 2.02 2.18 2dmwA16 PRO 44 HG2 0.14 0.03 0.10 -0.04 2.03 2.26 2dmwA16 PRO 44 HG3 0.10 0.03 0.07 -0.04 2.03 2.18 2dmwA16 PRO 44 HD2 0.00 0.02 0.24 -0.04 3.68 3.90 2dmwA16 PRO 44 HD3 0.04 0.30 0.28 -0.04 3.65 4.23 2dmwA16 SER 45 H 0.02 0.17 0.09 -0.55 8.46 8.20 2dmwA16 SER 45 HA 0.04 0.11 0.53 -0.75 4.49 4.42 2dmwA16 SER 45 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 2dmwA16 SER 45 HB3 0.03 -0.01 0.13 -0.04 3.93 4.03 2dmwA16 GLU 46 H 0.08 0.26 -0.88 -0.55 8.60 7.52 2dmwA16 GLU 46 HA 0.06 0.18 0.85 -0.75 4.29 4.62 2dmwA16 GLU 46 HB2 0.07 0.00 -0.09 -0.04 2.09 2.04 2dmwA16 GLU 46 HB3 0.06 0.04 -0.10 -0.04 1.99 1.94 2dmwA16 GLU 46 HG2 0.04 0.03 -0.04 -0.04 2.34 2.33 2dmwA16 GLU 46 HG3 0.04 -0.07 -0.25 -0.04 2.34 2.03 2dmwA16 ASN 47 H 0.06 0.12 0.07 -0.55 8.53 8.23 2dmwA16 ASN 47 HA 0.08 0.24 0.29 -0.75 4.76 4.62 2dmwA16 ASN 47 HB2 0.04 0.01 0.16 -0.04 2.88 3.05 2dmwA16 ASN 47 HB3 0.05 0.05 0.18 -0.04 2.79 3.03 2dmwA16 ASN 47 HD21 0.02 0.00 0.09 -0.04 7.03 7.10 2dmwA16 ASN 47 HD22 0.02 -0.02 0.08 -0.04 7.74 7.78 2dmwA16 ASN 48 H 0.13 0.51 0.52 -0.55 8.53 9.14 2dmwA16 ASN 48 HA 0.04 0.02 0.63 -0.75 4.76 4.69 2dmwA16 ASN 48 HB2 0.07 0.06 -0.13 -0.04 2.88 2.84 2dmwA16 ASN 48 HB3 0.13 0.00 -0.14 -0.04 2.79 2.74 2dmwA16 ASN 48 HD21 0.23 -0.01 -0.22 -0.04 7.03 7.00 2dmwA16 ASN 48 HD22 0.14 -0.01 -0.21 -0.04 7.74 7.63 2dmwA16 LYS 49 H -0.03 0.16 0.22 -0.55 8.42 8.21 2dmwA16 LYS 49 HA -0.65 0.25 1.09 -0.75 4.32 4.25 2dmwA16 LYS 49 HB2 -0.13 0.11 0.21 -0.04 1.87 2.01 2dmwA16 LYS 49 HB3 -0.09 -0.08 0.10 -0.04 1.79 1.68 2dmwA16 LYS 49 HG2 -0.09 -0.03 0.10 -0.04 1.46 1.41 2dmwA16 LYS 49 HG3 -0.12 -0.01 -0.14 -0.04 1.46 1.14 2dmwA16 LYS 49 HD2 -0.36 -0.03 -0.05 -0.04 1.69 1.21 2dmwA16 LYS 49 HD3 -0.09 0.00 -0.02 -0.04 1.68 1.53 2dmwA16 LYS 49 HE2 -0.10 0.02 -0.01 -0.04 2.99 2.86 2dmwA16 LYS 49 HE3 -0.19 -0.01 -0.02 -0.04 2.99 2.72 2dmwA16 LEU 50 H -0.64 0.33 0.29 -0.55 8.37 7.81 2dmwA16 LEU 50 HA 0.04 0.06 0.63 -0.75 4.35 4.33 2dmwA16 LEU 50 HB2 0.11 0.13 -0.07 -0.04 1.64 1.76 2dmwA16 LEU 50 HB3 0.32 -0.00 -0.07 -0.04 1.64 1.85 2dmwA16 LEU 50 HG 0.09 -0.05 -0.00 -0.04 1.64 1.63 2dmwA16 LEU 50 HD13 0.07 0.00 -0.04 -0.04 0.93 0.93 2dmwA16 LEU 50 HD23 0.22 0.02 -0.49 -0.04 0.89 0.60 2dmwA16 THR 51 H 0.14 0.15 0.15 -0.55 8.28 8.17 2dmwA16 THR 51 HA 0.34 0.17 0.83 -0.75 4.39 4.97 2dmwA16 THR 51 HB 0.18 -0.01 0.20 -0.04 4.32 4.65 2dmwA16 THR 51 HG23 0.32 0.00 -0.14 -0.04 1.22 1.36 2dmwA16 TYR 52 H 0.31 0.62 0.40 -0.55 8.29 9.08 2dmwA16 TYR 52 HA 0.09 0.13 0.89 -0.75 4.56 4.92 2dmwA16 TYR 52 HB2 0.18 0.05 0.02 -0.04 3.06 3.27 2dmwA16 TYR 52 HB3 0.11 -0.07 0.09 -0.04 2.98 3.07 2dmwA16 TYR 52 HD2 0.03 0.01 -0.24 -0.04 7.15 6.92 2dmwA16 TYR 52 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.77 2dmwA16 SER 53 H 0.11 0.21 0.15 -0.55 8.46 8.39 2dmwA16 SER 53 HA 0.21 0.13 0.97 -0.75 4.49 5.04 2dmwA16 SER 53 HB2 0.10 0.07 0.03 -0.04 3.95 4.11 2dmwA16 SER 53 HB3 0.10 -0.01 0.02 -0.04 3.93 4.01 2dmwA16 HIS 54 H 0.24 0.39 0.23 -0.55 8.41 8.72 2dmwA16 HIS 54 HA -0.02 0.13 0.98 -0.75 4.63 4.97 2dmwA16 HIS 54 HB2 -0.74 0.01 -0.13 -0.04 3.26 2.37 2dmwA16 HIS 54 HB3 -0.97 -0.01 0.01 -0.04 3.20 2.19 2dmwA16 HIS 54 HD2 -0.43 0.04 -0.05 -0.04 6.97 6.48 2dmwA16 HIS 54 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.61 2dmwA16 GLY 55 H -0.17 0.14 0.13 -0.55 8.43 7.98 2dmwA16 GLY 55 HA2 0.06 0.05 0.33 -0.51 4.01 3.94 2dmwA16 GLY 55 HA3 0.27 -0.02 0.37 -0.51 4.01 4.12 2dmwA16 ASN 56 H 0.24 0.10 0.13 -0.55 8.53 8.46 2dmwA16 ASN 56 HA 0.03 0.16 0.66 -0.75 4.76 4.86 2dmwA16 ASN 56 HB2 0.06 -0.01 0.17 -0.04 2.88 3.06 2dmwA16 ASN 56 HB3 -0.15 -0.02 0.25 -0.04 2.79 2.83 2dmwA16 ASN 56 HD21 0.04 0.00 0.04 -0.04 7.03 7.08 2dmwA16 ASN 56 HD22 0.02 0.02 0.00 -0.04 7.74 7.75 2dmwA16 TYR 57 H 0.29 0.62 -0.60 -0.55 8.29 8.05 2dmwA16 TYR 57 HA 0.10 0.09 0.66 -0.75 4.56 4.65 2dmwA16 TYR 57 HB2 0.35 0.01 -0.10 -0.04 3.06 3.28 2dmwA16 TYR 57 HB3 -0.00 -0.03 -0.03 -0.04 2.98 2.88 2dmwA16 TYR 57 HD2 0.08 -0.04 -0.24 -0.04 7.15 6.90 2dmwA16 TYR 57 HE2 0.09 -0.04 -0.09 -0.04 6.85 6.77 2dmwA16 LEU 58 H 0.15 0.35 0.15 -0.55 8.37 8.47 2dmwA16 LEU 58 HA 0.18 0.16 0.95 -0.75 4.35 4.89 2dmwA16 LEU 58 HB2 0.17 -0.07 0.06 -0.04 1.64 1.76 2dmwA16 LEU 58 HB3 -0.05 0.02 -0.02 -0.04 1.64 1.55 2dmwA16 LEU 58 HG 0.14 -0.08 -0.14 -0.04 1.64 1.52 2dmwA16 LEU 58 HD13 0.27 0.01 -0.01 -0.04 0.93 1.16 2dmwA16 LEU 58 HD23 0.15 0.00 -0.05 -0.04 0.89 0.95 2dmwA16 PHE 59 H 0.21 0.66 0.38 -0.55 8.34 9.04 2dmwA16 PHE 59 HA -0.18 0.22 1.02 -0.75 4.62 4.92 2dmwA16 PHE 59 HB2 0.05 0.12 0.20 -0.04 3.15 3.48 2dmwA16 PHE 59 HB3 -0.01 -0.03 -0.02 -0.04 3.06 2.96 2dmwA16 PHE 59 HD2 -0.06 -0.02 -0.28 -0.04 7.28 6.88 2dmwA16 PHE 59 HE2 -0.11 0.03 -0.24 -0.04 7.38 7.02 2dmwA16 PHE 59 HZ -0.29 -0.05 -0.16 -0.04 7.32 6.78 2dmwA16 HIS 60 H -0.12 0.40 0.28 -0.55 8.41 8.42 2dmwA16 HIS 60 HA 0.11 0.19 1.08 -0.75 4.63 5.26 2dmwA16 HIS 60 HB2 -0.31 0.01 0.07 -0.04 3.26 2.99 2dmwA16 HIS 60 HB3 -0.84 0.01 -0.00 -0.04 3.20 2.32 2dmwA16 HIS 60 HD2 -0.11 0.03 -0.05 -0.04 6.97 6.79 2dmwA16 HIS 60 HE1 0.10 0.01 -0.08 -0.04 7.75 7.73 2dmwA16 TYR 61 H 0.19 0.30 0.24 -0.55 8.29 8.47 2dmwA16 TYR 61 HA 0.18 0.53 0.94 -0.75 4.56 5.46 2dmwA16 TYR 61 HB2 0.14 -0.06 -0.16 -0.04 3.06 2.94 2dmwA16 TYR 61 HB3 0.15 -0.04 -0.18 -0.04 2.98 2.87 2dmwA16 TYR 61 HD2 0.17 -0.05 -0.10 -0.04 7.15 7.14 2dmwA16 TYR 61 HE2 0.14 0.16 0.10 -0.04 6.85 7.21 2dmwA16 ILE 62 H 0.31 0.25 0.14 -0.55 8.25 8.40 2dmwA16 ILE 62 HA 0.04 0.17 0.93 -0.75 4.18 4.57 2dmwA16 ILE 62 HB 0.10 0.01 0.14 -0.04 1.89 2.09 2dmwA16 ILE 62 HG12 0.23 0.02 -0.12 -0.04 1.49 1.58 2dmwA16 ILE 62 HG13 0.26 -0.11 -0.56 -0.04 1.21 0.77 2dmwA16 ILE 62 HG23 0.04 0.02 -0.14 -0.04 0.93 0.80 2dmwA16 ILE 62 HD13 0.22 -0.02 -0.03 -0.04 0.88 1.02 2dmwA16 CYS 63 H 0.22 0.34 -0.01 -0.55 8.50 8.50 2dmwA16 CYS 63 HA 0.27 0.19 0.52 -0.75 4.58 4.80 2dmwA16 CYS 63 HB2 0.32 -0.00 -0.01 -0.04 2.97 3.24 2dmwA16 CYS 63 HB3 0.23 0.19 0.15 -0.04 2.97 3.50 2dmwA16 GLN 64 H 0.19 0.14 0.03 -0.55 8.47 8.29 2dmwA16 GLN 64 HA 0.08 0.21 0.85 -0.75 4.36 4.75 2dmwA16 GLN 64 HB2 0.06 0.07 -0.17 -0.04 2.15 2.07 2dmwA16 GLN 64 HB3 0.10 -0.08 0.13 -0.04 2.02 2.13 2dmwA16 GLN 64 HG2 0.03 0.02 -0.05 -0.04 2.40 2.35 2dmwA16 GLN 64 HG3 0.05 0.02 -0.24 -0.04 2.39 2.18 2dmwA16 GLN 64 HE21 0.02 -0.01 -0.08 -0.04 6.97 6.86 2dmwA16 GLN 64 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 2dmwA16 ASP 65 H 0.14 0.20 0.09 -0.55 8.40 8.28 2dmwA16 ASP 65 HA 0.06 0.22 0.68 -0.75 4.63 4.84 2dmwA16 ASP 65 HB2 0.06 -0.01 0.09 -0.04 2.71 2.81 2dmwA16 ASP 65 HB3 0.09 0.02 0.18 -0.04 2.70 2.95 2dmwA16 ARG 66 H 0.08 0.35 -0.61 -0.55 8.46 7.72 2dmwA16 ARG 66 HA 0.06 0.13 0.18 -0.75 4.34 3.95 2dmwA16 ARG 66 HB2 0.04 0.20 -0.28 -0.04 1.90 1.82 2dmwA16 ARG 66 HB3 0.03 -0.01 0.22 -0.04 1.80 1.99 2dmwA16 ARG 66 HG2 0.04 -0.03 -0.05 -0.04 1.67 1.59 2dmwA16 ARG 66 HG3 0.03 0.00 -0.03 -0.04 1.67 1.62 2dmwA16 ARG 66 HD2 0.02 -0.05 0.07 -0.04 3.22 3.22 2dmwA16 ARG 66 HD3 0.04 0.30 0.14 -0.04 3.22 3.65 2dmwA16 ILE 67 H 0.13 -0.12 -0.54 -0.55 8.25 7.17 2dmwA16 ILE 67 HA -0.04 0.19 0.80 -0.75 4.18 4.38 2dmwA16 ILE 67 HB 0.27 -0.12 0.02 -0.04 1.89 2.01 2dmwA16 ILE 67 HG12 0.10 0.28 -0.52 -0.04 1.49 1.30 2dmwA16 ILE 67 HG13 0.21 -0.03 -0.11 -0.04 1.21 1.24 2dmwA16 ILE 67 HG23 -0.48 0.01 -0.27 -0.04 0.93 0.15 2dmwA16 ILE 67 HD13 0.06 0.02 -0.08 -0.04 0.88 0.83 2dmwA16 VAL 68 H -0.06 0.41 0.20 -0.55 8.24 8.24 2dmwA16 VAL 68 HA 0.23 0.04 0.48 -0.75 4.13 4.13 2dmwA16 VAL 68 HB -0.02 0.09 0.14 -0.04 2.12 2.29 2dmwA16 VAL 68 HG13 0.12 -0.03 -0.20 -0.04 0.97 0.82 2dmwA16 VAL 68 HG23 0.04 -0.01 -0.07 -0.04 0.95 0.86 2dmwA16 TYR 69 H 0.43 0.12 0.05 -0.55 8.29 8.34 2dmwA16 TYR 69 HA 0.05 0.28 1.09 -0.75 4.56 5.22 2dmwA16 TYR 69 HB2 0.07 -0.08 0.25 -0.04 3.06 3.26 2dmwA16 TYR 69 HB3 0.02 0.04 0.07 -0.04 2.98 3.07 2dmwA16 TYR 69 HD2 0.04 0.07 0.02 -0.04 7.15 7.24 2dmwA16 TYR 69 HE2 0.05 -0.02 -0.01 -0.04 6.85 6.83 2dmwA16 LEU 70 H 0.11 0.28 0.15 -0.55 8.37 8.35 2dmwA16 LEU 70 HA 0.19 0.34 0.83 -0.75 4.35 4.97 2dmwA16 LEU 70 HB2 0.12 0.01 -0.07 -0.04 1.64 1.66 2dmwA16 LEU 70 HB3 0.12 -0.07 -0.02 -0.04 1.64 1.62 2dmwA16 LEU 70 HG 0.14 0.00 -0.10 -0.04 1.64 1.64 2dmwA16 LEU 70 HD13 0.18 0.01 -0.12 -0.04 0.93 0.96 2dmwA16 LEU 70 HD23 -0.15 -0.01 -0.34 -0.04 0.89 0.35 2dmwA16 CYS 71 H 0.03 0.28 0.27 -0.55 8.50 8.54 2dmwA16 CYS 71 HA 0.10 0.07 0.68 -0.75 4.58 4.67 2dmwA16 CYS 71 HB2 0.07 0.16 0.20 -0.04 2.97 3.36 2dmwA16 CYS 71 HB3 0.19 0.00 -0.18 -0.04 2.97 2.94 2dmwA16 ILE 72 H -0.17 0.33 0.28 -0.55 8.25 8.13 2dmwA16 ILE 72 HA -0.53 0.41 1.00 -0.75 4.18 4.31 2dmwA16 ILE 72 HB -0.96 -0.13 0.18 -0.04 1.89 0.94 2dmwA16 ILE 72 HG12 -1.43 0.01 -0.11 -0.04 1.49 -0.08 2dmwA16 ILE 72 HG13 -1.68 0.10 -0.20 -0.04 1.21 -0.61 2dmwA16 ILE 72 HG23 -0.57 0.02 -0.09 -0.04 0.93 0.24 2dmwA16 ILE 72 HD13 -1.06 -0.03 -0.15 -0.04 0.88 -0.40 2dmwA16 THR 73 H -0.12 0.45 0.31 -0.55 8.28 8.37 2dmwA16 THR 73 HA -0.26 0.13 0.87 -0.75 4.39 4.38 2dmwA16 THR 73 HB -0.84 -0.09 -0.01 -0.04 4.32 3.34 2dmwA16 THR 73 HG23 -0.37 0.02 -0.20 -0.04 1.22 0.63 2dmwA16 ASP 74 H -0.16 0.09 -0.03 -0.55 8.40 7.75 2dmwA16 ASP 74 HA -0.07 0.12 0.42 -0.75 4.63 4.35 2dmwA16 ASP 74 HB2 0.09 -0.03 -0.05 -0.04 2.71 2.67 2dmwA16 ASP 74 HB3 0.03 -0.06 -0.16 -0.04 2.70 2.47 2dmwA16 ASP 75 H -0.15 0.24 0.16 -0.55 8.40 8.10 2dmwA16 ASP 75 HA 0.04 0.05 0.26 -0.75 4.63 4.22 2dmwA16 ASP 75 HB2 -0.00 0.03 -0.07 -0.04 2.71 2.62 2dmwA16 ASP 75 HB3 -0.07 0.07 -0.02 -0.04 2.70 2.64 2dmwA16 ASP 76 H 0.03 0.04 -0.42 -0.55 8.40 7.50 2dmwA16 ASP 76 HA 0.05 0.21 0.72 -0.75 4.63 4.86 2dmwA16 ASP 76 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 2dmwA16 ASP 76 HB3 0.02 0.00 -0.01 -0.04 2.70 2.67 2dmwA16 PHE 77 H 0.20 0.50 -0.48 -0.55 8.34 8.01 2dmwA16 PHE 77 HA 0.00 0.14 0.85 -0.75 4.62 4.86 2dmwA16 PHE 77 HB2 0.00 -0.13 -0.09 -0.04 3.15 2.89 2dmwA16 PHE 77 HB3 0.04 0.18 -0.06 -0.04 3.06 3.19 2dmwA16 PHE 77 HD2 0.00 0.07 -0.23 -0.04 7.28 7.09 2dmwA16 PHE 77 HE2 -0.01 0.01 0.01 -0.04 7.38 7.35 2dmwA16 PHE 77 HZ 0.27 0.04 -0.13 -0.04 7.32 7.46 2dmwA16 GLU 78 H -0.71 0.19 0.10 -0.55 8.60 7.62 2dmwA16 GLU 78 HA -0.21 0.04 0.36 -0.75 4.29 3.73 2dmwA16 GLU 78 HB2 -0.75 0.06 0.20 -0.04 2.09 1.55 2dmwA16 GLU 78 HB3 -0.30 -0.29 0.08 -0.04 1.99 1.44 2dmwA16 GLU 78 HG2 -0.14 -0.00 0.07 -0.04 2.34 2.22 2dmwA16 GLU 78 HG3 -0.20 0.07 0.09 -0.04 2.34 2.26 2dmwA16 ARG 79 H -0.05 0.17 0.23 -0.55 8.46 8.26 2dmwA16 ARG 79 HA -0.09 0.14 0.39 -0.75 4.34 4.03 2dmwA16 ARG 79 HB2 0.05 -0.06 0.17 -0.04 1.90 2.02 2dmwA16 ARG 79 HB3 0.16 0.02 -0.01 -0.04 1.80 1.93 2dmwA16 ARG 79 HG2 0.16 0.01 0.05 -0.04 1.67 1.85 2dmwA16 ARG 79 HG3 0.09 0.09 0.10 -0.04 1.67 1.91 2dmwA16 ARG 79 HD2 0.13 0.05 0.02 -0.04 3.22 3.38 2dmwA16 ARG 79 HD3 0.09 -0.02 0.03 -0.04 3.22 3.28 2dmwA16 SER 80 H 0.00 0.08 -0.15 -0.55 8.46 7.85 2dmwA16 SER 80 HA 0.23 0.11 0.40 -0.75 4.49 4.49 2dmwA16 SER 80 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.94 2dmwA16 SER 80 HB3 0.04 0.06 -0.05 -0.04 3.93 3.94 2dmwA16 ARG 81 H -0.08 0.04 -0.23 -0.55 8.46 7.64 2dmwA16 ARG 81 HA 0.08 0.05 0.33 -0.75 4.34 4.04 2dmwA16 ARG 81 HB2 -0.52 0.12 0.12 -0.04 1.90 1.58 2dmwA16 ARG 81 HB3 0.29 0.02 -0.03 -0.04 1.80 2.04 2dmwA16 ARG 81 HG2 0.05 0.02 0.06 -0.04 1.67 1.77 2dmwA16 ARG 81 HG3 -0.14 -0.06 0.08 -0.04 1.67 1.50 2dmwA16 ARG 81 HD2 -0.23 -0.03 0.07 -0.04 3.22 2.98 2dmwA16 ARG 81 HD3 0.25 0.05 0.03 -0.04 3.22 3.51 2dmwA16 ALA 82 H 0.17 0.42 -0.43 -0.55 8.40 8.02 2dmwA16 ALA 82 HA 0.23 -0.01 0.35 -0.75 4.34 4.16 2dmwA16 ALA 82 HB3 -0.08 0.06 0.02 -0.04 1.41 1.37 2dmwA16 PHE 83 H -0.05 0.38 -0.08 -0.55 8.34 8.04 2dmwA16 PHE 83 HA 0.03 0.03 0.35 -0.75 4.62 4.28 2dmwA16 PHE 83 HB2 -0.03 0.07 0.16 -0.04 3.15 3.32 2dmwA16 PHE 83 HB3 -0.02 -0.03 -0.02 -0.04 3.06 2.95 2dmwA16 PHE 83 HD2 -0.05 0.02 -0.08 -0.04 7.28 7.13 2dmwA16 PHE 83 HE2 -0.03 -0.02 -0.09 -0.04 7.38 7.19 2dmwA16 PHE 83 HZ 0.11 -0.03 -0.08 -0.04 7.32 7.28 2dmwA16 ASN 84 H 0.16 0.69 -0.19 -0.55 8.53 8.63 2dmwA16 ASN 84 HA 0.06 0.01 0.36 -0.75 4.76 4.43 2dmwA16 ASN 84 HB2 0.08 0.02 0.01 -0.04 2.88 2.95 2dmwA16 ASN 84 HB3 0.08 0.06 0.11 -0.04 2.79 3.00 2dmwA16 ASN 84 HD21 0.04 -0.03 -0.06 -0.04 7.03 6.94 2dmwA16 ASN 84 HD22 0.03 0.01 -0.03 -0.04 7.74 7.71 2dmwA16 PHE 85 H 0.13 0.60 -0.03 -0.55 8.34 8.49 2dmwA16 PHE 85 HA -0.08 -0.01 0.38 -0.75 4.62 4.15 2dmwA16 PHE 85 HB2 -0.42 -0.00 0.10 -0.04 3.15 2.79 2dmwA16 PHE 85 HB3 -0.17 0.13 0.17 -0.04 3.06 3.15 2dmwA16 PHE 85 HD2 -0.07 0.03 -0.05 -0.04 7.28 7.15 2dmwA16 PHE 85 HE2 -0.01 -0.01 -0.13 -0.04 7.38 7.19 2dmwA16 PHE 85 HZ -0.01 0.03 -0.12 -0.04 7.32 7.18 2dmwA16 LEU 86 H 0.06 0.55 -0.17 -0.55 8.37 8.27 2dmwA16 LEU 86 HA -0.42 -0.02 0.30 -0.75 4.35 3.45 2dmwA16 LEU 86 HB2 0.04 0.12 0.15 -0.04 1.64 1.90 2dmwA16 LEU 86 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 2dmwA16 LEU 86 HG 0.14 0.14 0.03 -0.04 1.64 1.92 2dmwA16 LEU 86 HD13 0.10 0.05 -0.04 -0.04 0.93 0.99 2dmwA16 LEU 86 HD23 0.15 -0.05 -0.14 -0.04 0.89 0.81 2dmwA16 ASN 87 H -0.08 0.56 -0.26 -0.55 8.53 8.21 2dmwA16 ASN 87 HA -0.20 -0.01 0.43 -0.75 4.76 4.23 2dmwA16 ASN 87 HB2 -0.03 0.08 0.13 -0.04 2.88 3.02 2dmwA16 ASN 87 HB3 -0.05 0.09 0.13 -0.04 2.79 2.92 2dmwA16 ASN 87 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 2dmwA16 ASN 87 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.61 2dmwA16 GLU 88 H -0.13 0.62 -0.04 -0.55 8.60 8.51 2dmwA16 GLU 88 HA -0.07 -0.01 0.38 -0.75 4.29 3.83 2dmwA16 GLU 88 HB2 -0.14 0.14 0.27 -0.04 2.09 2.32 2dmwA16 GLU 88 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.90 2dmwA16 GLU 88 HG2 -0.02 0.30 0.01 -0.04 2.34 2.59 2dmwA16 GLU 88 HG3 0.03 -0.04 -0.02 -0.04 2.34 2.27 2dmwA16 ILE 89 H -0.36 0.53 0.01 -0.55 8.25 7.88 2dmwA16 ILE 89 HA -0.05 -0.01 0.36 -0.75 4.18 3.72 2dmwA16 ILE 89 HB -0.04 -0.05 -0.02 -0.04 1.89 1.73 2dmwA16 ILE 89 HG12 -0.90 0.30 0.03 -0.04 1.49 0.88 2dmwA16 ILE 89 HG13 -0.29 0.14 -0.04 -0.04 1.21 0.97 2dmwA16 ILE 89 HG23 -0.25 -0.01 -0.01 -0.04 0.93 0.61 2dmwA16 ILE 89 HD13 -0.48 -0.03 -0.13 -0.04 0.88 0.20 2dmwA16 LYS 90 H -0.29 0.41 -0.56 -0.55 8.42 7.43 2dmwA16 LYS 90 HA -0.25 -0.04 0.42 -0.75 4.32 3.69 2dmwA16 LYS 90 HB2 -1.51 0.01 0.12 -0.04 1.87 0.45 2dmwA16 LYS 90 HB3 -0.42 0.12 0.35 -0.04 1.79 1.79 2dmwA16 LYS 90 HG2 -0.18 -0.00 -0.39 -0.04 1.46 0.85 2dmwA16 LYS 90 HG3 -0.41 -0.09 0.00 -0.04 1.46 0.93 2dmwA16 LYS 90 HD2 -0.19 -0.01 0.01 -0.04 1.69 1.47 2dmwA16 LYS 90 HD3 -0.09 -0.10 -0.05 -0.04 1.68 1.40 2dmwA16 LYS 90 HE2 -0.04 -0.02 -0.07 -0.04 2.99 2.82 2dmwA16 LYS 90 HE3 -0.50 0.02 0.08 -0.04 2.99 2.55 2dmwA16 LYS 91 H -0.11 0.86 0.05 -0.55 8.42 8.67 2dmwA16 LYS 91 HA -0.02 -0.01 0.44 -0.75 4.32 3.97 2dmwA16 LYS 91 HB2 -0.04 0.16 0.17 -0.04 1.87 2.11 2dmwA16 LYS 91 HB3 -0.03 -0.06 0.02 -0.04 1.79 1.68 2dmwA16 LYS 91 HG2 -0.05 -0.07 0.03 -0.04 1.46 1.33 2dmwA16 LYS 91 HG3 -0.07 0.21 0.05 -0.04 1.46 1.61 2dmwA16 LYS 91 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.55 2dmwA16 LYS 91 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 2dmwA16 LYS 91 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2dmwA16 LYS 91 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 2dmwA16 ARG 92 H 0.01 0.49 -0.21 -0.55 8.46 8.20 2dmwA16 ARG 92 HA -0.01 0.05 0.41 -0.75 4.34 4.04 2dmwA16 ARG 92 HB2 0.05 0.08 0.14 -0.04 1.90 2.13 2dmwA16 ARG 92 HB3 0.07 -0.04 -0.06 -0.04 1.80 1.73 2dmwA16 ARG 92 HG2 -0.01 -0.02 0.00 -0.04 1.67 1.60 2dmwA16 ARG 92 HG3 -0.01 0.06 -0.02 -0.04 1.67 1.65 2dmwA16 ARG 92 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.08 2dmwA16 ARG 92 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.10 2dmwA16 PHE 93 H 0.29 0.68 -0.11 -0.55 8.34 8.65 2dmwA16 PHE 93 HA 0.00 -0.02 0.45 -0.75 4.62 4.30 2dmwA16 PHE 93 HB2 0.30 0.04 0.10 -0.04 3.15 3.55 2dmwA16 PHE 93 HB3 0.17 0.11 0.16 -0.04 3.06 3.47 2dmwA16 PHE 93 HD2 -0.12 0.00 -0.05 -0.04 7.28 7.07 2dmwA16 PHE 93 HE2 -0.13 0.01 -0.04 -0.04 7.38 7.18 2dmwA16 PHE 93 HZ -0.17 -0.00 -0.02 -0.04 7.32 7.09 2dmwA16 GLN 94 H 0.14 0.71 -0.04 -0.55 8.47 8.74 2dmwA16 GLN 94 HA -0.19 -0.05 0.40 -0.75 4.36 3.78 2dmwA16 GLN 94 HB2 0.01 -0.07 0.10 -0.04 2.15 2.15 2dmwA16 GLN 94 HB3 0.10 0.12 0.15 -0.04 2.02 2.35 2dmwA16 GLN 94 HG2 -0.00 0.14 0.19 -0.04 2.40 2.68 2dmwA16 GLN 94 HG3 -0.03 0.01 -0.33 -0.04 2.39 2.00 2dmwA16 GLN 94 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.86 2dmwA16 GLN 94 HE22 -0.01 -0.00 -0.06 -0.04 7.69 7.57 2dmwA16 THR 95 H -0.07 0.34 -0.57 -0.55 8.28 7.43 2dmwA16 THR 95 HA -0.08 0.04 0.57 -0.75 4.39 4.16 2dmwA16 THR 95 HB -0.07 0.07 0.13 -0.04 4.32 4.41 2dmwA16 THR 95 HG23 -0.06 -0.03 0.04 -0.04 1.22 1.13 2dmwA16 THR 96 H -0.26 0.23 -0.36 -0.55 8.28 7.34 2dmwA16 THR 96 HA -0.26 0.15 0.86 -0.75 4.39 4.39 2dmwA16 THR 96 HB -1.03 -0.12 0.22 -0.04 4.32 3.35 2dmwA16 THR 96 HG23 -0.73 -0.03 -0.05 -0.04 1.22 0.37 2dmwA16 TYR 97 H -0.73 0.47 0.22 -0.55 8.29 7.69 2dmwA16 TYR 97 HA -0.21 0.16 0.86 -0.75 4.56 4.61 2dmwA16 TYR 97 HB2 -0.68 0.02 0.13 -0.04 3.06 2.49 2dmwA16 TYR 97 HB3 -0.19 -0.02 0.10 -0.04 2.98 2.83 2dmwA16 TYR 97 HD2 0.08 0.07 -0.10 -0.04 7.15 7.17 2dmwA16 TYR 97 HE2 0.16 -0.00 -0.07 -0.04 6.85 6.89 2dmwA16 GLY 98 H -0.29 0.26 -0.40 -0.55 8.43 7.45 2dmwA16 GLY 98 HA2 -0.35 0.06 0.44 -0.51 4.01 3.64 2dmwA16 GLY 98 HA3 -0.17 0.30 0.48 -0.51 4.01 4.11 2dmwA16 SER 99 H -0.09 0.24 0.04 -0.55 8.46 8.10 2dmwA16 SER 99 HA -0.03 0.10 0.38 -0.75 4.49 4.19 2dmwA16 SER 99 HB2 -0.04 0.01 0.09 -0.04 3.95 3.97 2dmwA16 SER 99 HB3 -0.02 0.03 -0.03 -0.04 3.93 3.87 2dmwA16 ARG 100 H -0.06 0.08 -0.42 -0.55 8.46 7.51 2dmwA16 ARG 100 HA -0.02 0.08 0.30 -0.75 4.34 3.95 2dmwA16 ARG 100 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.87 2dmwA16 ARG 100 HB3 -0.02 0.07 -0.12 -0.04 1.80 1.70 2dmwA16 ARG 100 HG2 -0.01 0.07 -0.04 -0.04 1.67 1.65 2dmwA16 ARG 100 HG3 -0.00 -0.00 -0.00 -0.04 1.67 1.62 2dmwA16 ARG 100 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.15 2dmwA16 ARG 100 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2dmwA16 ALA 101 H -0.09 0.31 -0.60 -0.55 8.40 7.47 2dmwA16 ALA 101 HA 0.03 -0.05 0.34 -0.75 4.34 3.91 2dmwA16 ALA 101 HB3 0.02 0.07 0.13 -0.04 1.41 1.59 2dmwA16 GLN 102 H -0.01 0.33 -0.47 -0.55 8.47 7.77 2dmwA16 GLN 102 HA 0.01 0.08 0.56 -0.75 4.36 4.25 2dmwA16 GLN 102 HB2 -0.00 0.13 0.11 -0.04 2.15 2.34 2dmwA16 GLN 102 HB3 0.00 -0.06 0.07 -0.04 2.02 1.99 2dmwA16 GLN 102 HG2 -0.00 0.07 0.04 -0.04 2.40 2.47 2dmwA16 GLN 102 HG3 0.00 -0.07 0.03 -0.04 2.39 2.31 2dmwA16 GLN 102 HE21 0.02 -0.00 -0.12 -0.04 6.97 6.83 2dmwA16 GLN 102 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 2dmwA16 THR 103 H -0.01 0.23 -0.24 -0.55 8.28 7.71 2dmwA16 THR 103 HA -0.00 0.17 0.85 -0.75 4.39 4.65 2dmwA16 THR 103 HB -0.00 -0.05 0.19 -0.04 4.32 4.42 2dmwA16 THR 103 HG23 -0.00 -0.03 -0.12 -0.04 1.22 1.02 2dmwA16 ALA 104 H 0.00 0.29 -0.43 -0.55 8.40 7.71 2dmwA16 ALA 104 HA -0.00 0.12 0.91 -0.75 4.34 4.61 2dmwA16 ALA 104 HB3 -0.01 -0.03 -0.04 -0.04 1.41 1.30 2dmwA16 PRO 105 HA 0.01 0.10 0.41 -0.51 4.44 4.45 2dmwA16 PRO 105 HB2 0.02 0.13 -0.01 -0.04 2.28 2.38 2dmwA16 PRO 105 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 2dmwA16 PRO 105 HG2 0.01 -0.02 -0.03 -0.04 2.03 1.94 2dmwA16 PRO 105 HG3 0.00 0.02 0.05 -0.04 2.03 2.07 2dmwA16 PRO 105 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 2dmwA16 PRO 105 HD3 -0.00 0.17 0.15 -0.04 3.65 3.93 2dmwA16 PRO 106 HA 0.03 0.04 0.43 -0.51 4.44 4.43 2dmwA16 PRO 106 HB2 0.18 0.03 -0.00 -0.04 2.28 2.44 2dmwA16 PRO 106 HB3 0.07 0.01 0.09 -0.04 2.02 2.15 2dmwA16 PRO 106 HG2 0.06 0.02 0.11 -0.04 2.03 2.19 2dmwA16 PRO 106 HG3 0.05 0.04 0.09 -0.04 2.03 2.16 2dmwA16 PRO 106 HD2 0.03 0.07 0.21 -0.04 3.68 3.95 2dmwA16 PRO 106 HD3 0.03 0.17 0.19 -0.04 3.65 3.99 2dmwA16 TYR 107 H -0.04 0.22 0.35 -0.55 8.29 8.26 2dmwA16 TYR 107 HA -0.01 0.14 0.37 -0.75 4.56 4.30 2dmwA16 TYR 107 HB2 -0.01 0.19 -0.27 -0.04 3.06 2.93 2dmwA16 TYR 107 HB3 -0.01 -0.06 0.29 -0.04 2.98 3.16 2dmwA16 TYR 107 HD2 -0.00 -0.02 -0.05 -0.04 7.15 7.04 2dmwA16 TYR 107 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 2dmwA16 ALA 108 H -0.00 0.13 -0.02 -0.55 8.40 7.95 2dmwA16 ALA 108 HA 0.02 0.19 0.76 -0.75 4.34 4.56 2dmwA16 ALA 108 HB3 -0.01 0.11 0.01 -0.04 1.41 1.48 2dmwA16 MET 109 H -0.04 0.21 0.04 -0.55 8.47 8.13 2dmwA16 MET 109 HA -0.11 0.11 0.67 -0.75 4.52 4.44 2dmwA16 MET 109 HB2 0.00 0.04 0.14 -0.04 2.15 2.30 2dmwA16 MET 109 HB3 -0.32 -0.05 0.12 -0.04 2.03 1.74 2dmwA16 MET 109 HG2 -0.38 0.02 -0.00 -0.04 2.63 2.23 2dmwA16 MET 109 HG3 -0.20 0.02 -0.10 -0.04 2.56 2.23 2dmwA16 MET 109 HE3 0.03 0.01 -0.14 -0.04 2.10 1.97 2dmwA16 ASN 110 H -0.01 0.42 -0.55 -0.55 8.53 7.84 2dmwA16 ASN 110 HA 0.00 0.10 0.76 -0.75 4.76 4.87 2dmwA16 ASN 110 HB2 -0.01 -0.08 0.10 -0.04 2.88 2.85 2dmwA16 ASN 110 HB3 -0.04 0.17 0.02 -0.04 2.79 2.90 2dmwA16 ASN 110 HD21 0.10 0.18 -0.17 -0.04 7.03 7.10 2dmwA16 ASN 110 HD22 0.08 0.02 0.06 -0.04 7.74 7.86 2dmwA16 SER 111 H 0.02 0.22 0.08 -0.55 8.46 8.24 2dmwA16 SER 111 HA 0.02 0.11 0.38 -0.75 4.49 4.25 2dmwA16 SER 111 HB2 0.01 -0.05 0.19 -0.04 3.95 4.06 2dmwA16 SER 111 HB3 0.01 0.06 0.03 -0.04 3.93 3.99 2dmwA16 GLU 112 H 0.01 0.15 -0.09 -0.55 8.60 8.13 2dmwA16 GLU 112 HA 0.04 0.07 0.34 -0.75 4.29 3.99 2dmwA16 GLU 112 HB2 -0.02 0.02 0.08 -0.04 2.09 2.14 2dmwA16 GLU 112 HB3 0.09 0.03 -0.04 -0.04 1.99 2.03 2dmwA16 GLU 112 HG2 0.12 0.05 -0.02 -0.04 2.34 2.46 2dmwA16 GLU 112 HG3 0.24 0.01 -0.09 -0.04 2.34 2.46 2dmwA16 PHE 113 H 0.22 0.14 -0.50 -0.55 8.34 7.65 2dmwA16 PHE 113 HA 0.08 -0.01 0.37 -0.75 4.62 4.31 2dmwA16 PHE 113 HB2 0.07 0.18 0.11 -0.04 3.15 3.46 2dmwA16 PHE 113 HB3 -0.06 0.05 -0.03 -0.04 3.06 2.98 2dmwA16 PHE 113 HD2 0.08 -0.01 -0.05 -0.04 7.28 7.26 2dmwA16 PHE 113 HE2 0.05 0.00 -0.06 -0.04 7.38 7.33 2dmwA16 PHE 113 HZ 0.03 0.07 -0.08 -0.04 7.32 7.30 2dmwA16 SER 114 H 0.04 0.44 -0.44 -0.55 8.46 7.96 2dmwA16 SER 114 HA -0.23 -0.02 0.36 -0.75 4.49 3.85 2dmwA16 SER 114 HB2 0.01 0.12 0.12 -0.04 3.95 4.15 2dmwA16 SER 114 HB3 -0.05 0.03 0.17 -0.04 3.93 4.03 2dmwA16 SER 115 H -0.10 0.48 -0.07 -0.55 8.46 8.24 2dmwA16 SER 115 HA -0.18 0.05 0.46 -0.75 4.49 4.06 2dmwA16 SER 115 HB2 -0.06 -0.02 0.02 -0.04 3.95 3.85 2dmwA16 SER 115 HB3 -0.06 -0.01 0.09 -0.04 3.93 3.91 2dmwA16 VAL 116 H -0.10 0.47 -0.05 -0.55 8.24 8.01 2dmwA16 VAL 116 HA -0.09 0.03 0.35 -0.75 4.13 3.67 2dmwA16 VAL 116 HB -0.23 0.02 0.13 -0.04 2.12 1.99 2dmwA16 VAL 116 HG13 -0.11 -0.01 -0.09 -0.04 0.97 0.71 2dmwA16 VAL 116 HG23 0.05 0.01 0.01 -0.04 0.95 0.97 2dmwA16 LEU 117 H -0.41 0.66 -0.12 -0.55 8.37 7.95 2dmwA16 LEU 117 HA -0.17 -0.04 0.36 -0.75 4.35 3.74 2dmwA16 LEU 117 HB2 -0.42 0.18 0.16 -0.04 1.64 1.52 2dmwA16 LEU 117 HB3 -0.03 0.00 -0.03 -0.04 1.64 1.54 2dmwA16 LEU 117 HG -1.24 -0.02 0.05 -0.04 1.64 0.39 2dmwA16 LEU 117 HD13 -0.00 0.02 -0.11 -0.04 0.93 0.80 2dmwA16 LEU 117 HD23 -0.13 -0.03 -0.05 -0.04 0.89 0.64 2dmwA16 ALA 118 H -0.54 0.51 -0.23 -0.55 8.40 7.59 2dmwA16 ALA 118 HA 0.13 -0.03 0.34 -0.75 4.34 4.03 2dmwA16 ALA 118 HB3 -0.25 0.05 0.12 -0.04 1.41 1.29 2dmwA16 ALA 119 H -0.09 0.51 -0.32 -0.55 8.40 7.96 2dmwA16 ALA 119 HA 0.04 -0.00 0.40 -0.75 4.34 4.02 2dmwA16 ALA 119 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 2dmwA16 GLN 120 H 0.02 0.49 -0.10 -0.55 8.47 8.33 2dmwA16 GLN 120 HA 0.12 0.00 0.43 -0.75 4.36 4.16 2dmwA16 GLN 120 HB2 0.18 0.15 0.19 -0.04 2.15 2.63 2dmwA16 GLN 120 HB3 0.38 -0.08 0.00 -0.04 2.02 2.28 2dmwA16 GLN 120 HG2 -0.00 0.12 0.01 -0.04 2.40 2.48 2dmwA16 GLN 120 HG3 0.02 -0.07 -0.03 -0.04 2.39 2.27 2dmwA16 GLN 120 HE21 -0.04 0.03 -0.07 -0.04 6.97 6.85 2dmwA16 GLN 120 HE22 -0.07 -0.01 -0.05 -0.04 7.69 7.52 2dmwA16 LEU 121 H 0.13 0.66 -0.15 -0.55 8.37 8.47 2dmwA16 LEU 121 HA -0.01 -0.04 0.40 -0.75 4.35 3.95 2dmwA16 LEU 121 HB2 0.24 0.12 0.15 -0.04 1.64 2.12 2dmwA16 LEU 121 HB3 0.52 0.01 -0.03 -0.04 1.64 2.10 2dmwA16 LEU 121 HG -0.02 -0.06 -0.10 -0.04 1.64 1.42 2dmwA16 LEU 121 HD13 0.24 0.01 -0.13 -0.04 0.93 1.01 2dmwA16 LEU 121 HD23 0.03 -0.02 -0.21 -0.04 0.89 0.64 2dmwA16 LYS 122 H 0.24 0.57 0.06 -0.55 8.42 8.73 2dmwA16 LYS 122 HA 0.30 -0.07 0.31 -0.75 4.32 4.10 2dmwA16 LYS 122 HB2 0.20 0.08 0.13 -0.04 1.87 2.24 2dmwA16 LYS 122 HB3 0.15 0.05 -0.01 -0.04 1.79 1.94 2dmwA16 LYS 122 HG2 0.17 -0.04 -0.15 -0.04 1.46 1.40 2dmwA16 LYS 122 HG3 0.34 -0.06 -0.01 -0.04 1.46 1.69 2dmwA16 LYS 122 HD2 0.09 -0.03 -0.05 -0.04 1.69 1.65 2dmwA16 LYS 122 HD3 0.10 0.02 -0.11 -0.04 1.68 1.64 2dmwA16 LYS 122 HE2 0.07 -0.01 -0.06 -0.04 2.99 2.95 2dmwA16 LYS 122 HE3 0.12 0.12 -0.27 -0.04 2.99 2.92 2dmwA16 HIS 123 H 0.22 0.34 -0.51 -0.55 8.41 7.92 2dmwA16 HIS 123 HA 0.06 -0.01 0.40 -0.75 4.63 4.32 2dmwA16 HIS 123 HB2 0.06 0.06 0.11 -0.04 3.26 3.46 2dmwA16 HIS 123 HB3 0.09 0.01 0.16 -0.04 3.20 3.42 2dmwA16 HIS 123 HD2 0.09 -0.01 -0.18 -0.04 6.97 6.83 2dmwA16 HIS 123 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.67 2dmwA16 HIS 124 H 0.28 0.59 0.03 -0.55 8.41 8.77 2dmwA16 HIS 124 HA 0.09 -0.07 0.40 -0.75 4.63 4.30 2dmwA16 HIS 124 HB2 0.11 -0.06 0.16 -0.04 3.26 3.43 2dmwA16 HIS 124 HB3 -0.06 0.09 0.29 -0.04 3.20 3.48 2dmwA16 HIS 124 HD2 -0.26 0.05 0.00 -0.04 6.97 6.72 2dmwA16 HIS 124 HE1 0.23 -0.09 -0.03 -0.04 7.75 7.81 2dmwA16 SER 125 H -0.01 0.56 0.06 -0.55 8.46 8.52 2dmwA16 SER 125 HA -0.37 -0.12 0.34 -0.75 4.49 3.59 2dmwA16 SER 125 HB2 -0.20 0.05 -0.01 -0.04 3.95 3.75 2dmwA16 SER 125 HB3 -0.09 0.16 -0.03 -0.04 3.93 3.94 2dmwA16 SER 126 H -0.16 0.07 0.06 -0.55 8.46 7.88 2dmwA16 SER 126 HA -0.10 0.24 0.83 -0.75 4.49 4.71 2dmwA16 SER 126 HB2 -0.10 0.07 0.15 -0.04 3.95 4.03 2dmwA16 SER 126 HB3 -0.08 -0.07 0.22 -0.04 3.93 3.96 2dmwA16 GLY 127 H -0.12 0.22 -0.54 -0.55 8.43 7.45 2dmwA16 GLY 127 HA2 -0.09 0.19 0.92 -0.51 4.01 4.52 2dmwA16 GLY 127 HA3 -0.17 0.03 0.24 -0.51 4.01 3.60 2dmwA16 PRO 128 HA 0.06 0.08 0.36 -0.51 4.44 4.44 2dmwA16 PRO 128 HB2 0.26 0.05 -0.01 -0.04 2.28 2.53 2dmwA16 PRO 128 HB3 0.37 -0.01 0.08 -0.04 2.02 2.42 2dmwA16 PRO 128 HG2 0.19 0.17 0.06 -0.04 2.03 2.41 2dmwA16 PRO 128 HG3 0.38 0.02 0.04 -0.04 2.03 2.43 2dmwA16 PRO 128 HD2 -0.12 -0.06 0.09 -0.04 3.68 3.55 2dmwA16 PRO 128 HD3 -0.33 0.15 0.08 -0.04 3.65 3.51 2dmwA16 SER 129 H 0.00 -0.01 -0.42 -0.55 8.46 7.49 2dmwA16 SER 129 HA 0.03 0.10 0.68 -0.75 4.49 4.54 2dmwA16 SER 129 HB2 0.02 0.09 -0.02 -0.04 3.95 3.99 2dmwA16 SER 129 HB3 -0.04 0.12 0.19 -0.04 3.93 4.15 2dmwA16 SER 130 H -0.04 -0.02 -0.19 -0.55 8.46 7.67 2dmwA16 SER 130 HA -0.03 0.02 0.55 -0.75 4.49 4.28 2dmwA16 SER 130 HB2 -0.06 0.00 0.11 -0.04 3.95 3.96 2dmwA16 SER 130 HB3 -0.05 0.22 0.05 -0.04 3.93 4.12 2dmwA16 GLY 131 H -0.02 0.06 0.07 -0.55 8.43 8.00 2dmwA16 GLY 131 HA2 -0.01 0.16 0.40 -0.51 4.01 4.05 2dmwA16 GLY 131 HA3 -0.01 0.10 0.09 -0.51 4.01 3.69