============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 16 0.840 -5.112 -5.491 -10.384 -99.200 -91.000 TRP 18 1.040 -4.613 -0.937 -7.694 -99.200 -91.000 TRP6 18 1.020 -4.565 -3.086 -6.721 -99.200 -91.000 TYR 19 0.840 1.092 -6.623 -5.544 -99.200 -91.000 HIS 20 0.900 3.825 1.477 -5.379 -99.200 -91.000 HIS 30 0.900 10.407 9.162 0.842 -99.200 -91.000 PHE 41 1.000 -5.522 3.165 -3.660 -99.200 -91.000 HIS 48 0.900 2.406 -11.466 9.457 -99.200 -91.000 TYR 52 0.840 -1.553 -9.479 -0.836 -99.200 -91.000 PHE 57 1.000 -0.269 12.157 2.998 -99.200 -91.000 HIS 70 0.900 1.037 2.198 7.715 -99.200 -91.000 TYR 71 0.840 -6.794 2.038 6.129 -99.200 -91.000 TRP 81 1.040 -7.943 -12.094 -0.078 -99.200 -91.000 TRP6 81 1.020 -6.113 -12.740 1.264 -99.200 -91.000 TYR 82 0.840 -11.401 -9.442 7.816 -99.200 -91.000 HIS 87 0.900 -19.027 -3.687 3.548 -99.200 -91.000 PHE 89 1.000 -14.837 -6.063 -1.234 -99.200 -91.000 TRP 97 1.040 -15.289 -3.325 -9.061 -99.200 -91.000 TRP6 97 1.020 -14.642 -1.772 -10.714 -99.200 -91.000 TYR 98 0.840 -18.907 -2.972 -5.509 -99.200 -91.000 HIS 99 0.900 -13.268 -1.085 0.345 -99.200 -91.000 HIS 101 0.900 -17.204 3.544 -8.900 -99.200 -91.000 TYR 112 0.840 -4.552 12.645 -6.631 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dm0A17 GLY 1 HA2 -0.05 -0.10 0.19 -0.51 4.01 3.53 2dm0A17 GLY 1 HA3 -0.06 -0.00 0.08 -0.51 4.01 3.52 2dm0A17 SER 2 H -0.05 0.10 0.04 -0.55 8.46 8.01 2dm0A17 SER 2 HA -0.05 0.07 0.62 -0.75 4.49 4.37 2dm0A17 SER 2 HB2 -0.03 -0.04 0.18 -0.04 3.95 4.01 2dm0A17 SER 2 HB3 -0.03 0.05 0.02 -0.04 3.93 3.93 2dm0A17 SER 3 H -0.04 0.16 0.21 -0.55 8.46 8.25 2dm0A17 SER 3 HA -0.03 0.11 0.66 -0.75 4.49 4.48 2dm0A17 SER 3 HB2 -0.02 0.04 0.06 -0.04 3.95 3.99 2dm0A17 SER 3 HB3 -0.02 -0.12 0.10 -0.04 3.93 3.85 2dm0A17 GLY 4 H -0.02 0.05 0.09 -0.55 8.43 8.01 2dm0A17 GLY 4 HA2 -0.01 0.07 0.29 -0.51 4.01 3.84 2dm0A17 GLY 4 HA3 -0.01 -0.03 0.31 -0.51 4.01 3.77 2dm0A17 SER 5 H -0.01 0.03 0.13 -0.55 8.46 8.06 2dm0A17 SER 5 HA -0.00 0.22 0.57 -0.75 4.49 4.53 2dm0A17 SER 5 HB2 -0.00 0.12 0.00 -0.04 3.95 4.03 2dm0A17 SER 5 HB3 -0.00 0.06 0.09 -0.04 3.93 4.03 2dm0A17 SER 6 H -0.00 0.02 0.07 -0.55 8.46 8.00 2dm0A17 SER 6 HA 0.00 -0.00 0.27 -0.75 4.49 4.01 2dm0A17 SER 6 HB2 0.00 -0.06 -0.44 -0.04 3.95 3.41 2dm0A17 SER 6 HB3 0.01 0.20 0.13 -0.04 3.93 4.23 2dm0A17 GLY 7 H 0.00 -0.01 -0.16 -0.55 8.43 7.72 2dm0A17 GLY 7 HA2 0.01 -0.00 0.29 -0.51 4.01 3.79 2dm0A17 GLY 7 HA3 0.01 0.14 0.70 -0.51 4.01 4.34 2dm0A17 ASN 8 H 0.02 0.25 0.14 -0.55 8.53 8.39 2dm0A17 ASN 8 HA 0.01 0.10 0.78 -0.75 4.76 4.90 2dm0A17 ASN 8 HB2 0.03 -0.02 0.07 -0.04 2.88 2.92 2dm0A17 ASN 8 HB3 0.02 -0.00 0.09 -0.04 2.79 2.86 2dm0A17 ASN 8 HD21 0.02 -0.06 0.16 -0.04 7.03 7.11 2dm0A17 ASN 8 HD22 0.03 0.04 0.12 -0.04 7.74 7.89 2dm0A17 LYS 9 H 0.01 0.18 0.07 -0.55 8.42 8.12 2dm0A17 LYS 9 HA 0.01 0.25 0.49 -0.75 4.32 4.31 2dm0A17 LYS 9 HB2 -0.00 -0.05 0.13 -0.04 1.87 1.91 2dm0A17 LYS 9 HB3 -0.01 -0.06 0.22 -0.04 1.79 1.91 2dm0A17 LYS 9 HG2 0.00 0.29 0.01 -0.04 1.46 1.73 2dm0A17 LYS 9 HG3 -0.01 -0.09 0.06 -0.04 1.46 1.38 2dm0A17 LYS 9 HD2 -0.01 0.40 0.09 -0.04 1.69 2.13 2dm0A17 LYS 9 HD3 -0.02 -0.13 0.06 -0.04 1.68 1.55 2dm0A17 LYS 9 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.87 2dm0A17 LYS 9 HE3 0.00 0.16 -0.03 -0.04 2.99 3.08 2dm0A17 ILE 10 H 0.03 0.27 -0.92 -0.55 8.25 7.08 2dm0A17 ILE 10 HA 0.02 0.05 0.63 -0.75 4.18 4.13 2dm0A17 ILE 10 HB 0.06 0.06 0.01 -0.04 1.89 1.98 2dm0A17 ILE 10 HG12 0.03 0.02 -0.05 -0.04 1.49 1.45 2dm0A17 ILE 10 HG13 0.03 -0.13 -0.13 -0.04 1.21 0.94 2dm0A17 ILE 10 HG23 0.07 -0.04 0.01 -0.04 0.93 0.93 2dm0A17 ILE 10 HD13 0.04 0.01 -0.01 -0.04 0.88 0.88 2dm0A17 THR 11 H 0.03 0.10 0.17 -0.55 8.28 8.04 2dm0A17 THR 11 HA 0.03 -0.02 0.34 -0.75 4.39 3.99 2dm0A17 THR 11 HB 0.05 0.26 0.34 -0.04 4.32 4.92 2dm0A17 THR 11 HG23 -0.03 -0.02 0.05 -0.04 1.22 1.18 2dm0A17 ASN 12 H -0.02 0.05 0.01 -0.55 8.53 8.03 2dm0A17 ASN 12 HA -0.07 0.05 0.35 -0.75 4.76 4.34 2dm0A17 ASN 12 HB2 -0.15 -0.04 0.00 -0.04 2.88 2.66 2dm0A17 ASN 12 HB3 -0.07 0.14 0.09 -0.04 2.79 2.92 2dm0A17 ASN 12 HD21 -0.19 0.02 -0.02 -0.04 7.03 6.79 2dm0A17 ASN 12 HD22 -0.11 -0.00 0.03 -0.04 7.74 7.62 2dm0A17 LEU 13 H -0.13 0.07 0.29 -0.55 8.37 8.06 2dm0A17 LEU 13 HA -0.11 0.17 0.90 -0.75 4.35 4.57 2dm0A17 LEU 13 HB2 -1.02 0.04 0.06 -0.04 1.64 0.68 2dm0A17 LEU 13 HB3 -1.02 -0.02 -0.00 -0.04 1.64 0.56 2dm0A17 LEU 13 HG -0.27 0.36 -0.22 -0.04 1.64 1.46 2dm0A17 LEU 13 HD13 -0.85 -0.01 -0.06 -0.04 0.93 -0.03 2dm0A17 LEU 13 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.71 2dm0A17 GLU 14 H -0.01 -0.03 0.19 -0.55 8.60 8.21 2dm0A17 GLU 14 HA 0.16 0.14 0.41 -0.75 4.29 4.25 2dm0A17 GLU 14 HB2 -0.05 0.08 0.07 -0.04 2.09 2.15 2dm0A17 GLU 14 HB3 -0.02 0.06 0.11 -0.04 1.99 2.10 2dm0A17 GLU 14 HG2 0.21 -0.03 0.14 -0.04 2.34 2.62 2dm0A17 GLU 14 HG3 0.02 -0.06 0.14 -0.04 2.34 2.40 2dm0A17 ILE 15 H -0.24 -0.08 -0.40 -0.55 8.25 6.98 2dm0A17 ILE 15 HA -0.20 0.19 0.32 -0.75 4.18 3.74 2dm0A17 ILE 15 HB -0.30 0.01 -0.01 -0.04 1.89 1.55 2dm0A17 ILE 15 HG12 -0.68 -0.08 -0.29 -0.04 1.49 0.41 2dm0A17 ILE 15 HG13 -1.32 0.07 -0.29 -0.04 1.21 -0.37 2dm0A17 ILE 15 HG23 -0.20 -0.02 -0.04 -0.04 0.93 0.63 2dm0A17 ILE 15 HD13 -0.61 -0.02 -0.08 -0.04 0.88 0.14 2dm0A17 TYR 16 H -0.47 0.37 -0.52 -0.55 8.29 7.11 2dm0A17 TYR 16 HA -0.39 0.06 0.55 -0.75 4.56 4.02 2dm0A17 TYR 16 HB2 -1.19 0.18 0.05 -0.04 3.06 2.05 2dm0A17 TYR 16 HB3 -2.08 -0.22 0.10 -0.04 2.98 0.73 2dm0A17 TYR 16 HD2 -0.36 0.01 0.05 -0.04 7.15 6.81 2dm0A17 TYR 16 HE2 0.03 0.02 0.02 -0.04 6.85 6.87 2dm0A17 GLU 17 H -0.45 0.05 0.20 -0.55 8.60 7.86 2dm0A17 GLU 17 HA -0.20 0.28 0.94 -0.75 4.29 4.55 2dm0A17 GLU 17 HB2 -0.05 -0.26 0.20 -0.04 2.09 1.93 2dm0A17 GLU 17 HB3 -0.08 0.10 0.09 -0.04 1.99 2.07 2dm0A17 GLU 17 HG2 0.02 -0.04 0.06 -0.04 2.34 2.35 2dm0A17 GLU 17 HG3 0.05 0.08 0.01 -0.04 2.34 2.44 2dm0A17 TRP 18 H -0.64 -0.02 0.10 -0.55 7.97 6.86 2dm0A17 TRP 18 HA 0.03 0.59 0.55 -0.75 4.62 5.04 2dm0A17 TRP 18 HB2 0.02 -0.07 0.08 -0.04 3.23 3.21 2dm0A17 TRP 18 HB3 -0.17 0.09 -0.01 -0.04 3.23 3.10 2dm0A17 TRP 18 HD1 0.08 0.08 0.01 -0.04 7.22 7.36 2dm0A17 TRP 18 HE1 -0.14 0.05 -0.01 -0.04 10.20 10.06 2dm0A17 TRP 18 HE3 0.14 -0.02 -0.67 -0.04 7.59 7.00 2dm0A17 TRP 18 HZ2 -1.47 0.02 -0.02 -0.04 7.44 5.93 2dm0A17 TRP 18 HZ3 -0.16 -0.02 -0.17 -0.04 7.13 6.74 2dm0A17 TRP 18 HH2 -0.45 -0.06 -0.13 -0.04 7.19 6.50 2dm0A17 TYR 19 H -0.20 0.06 -1.11 -0.55 8.29 6.49 2dm0A17 TYR 19 HA 0.27 0.17 0.82 -0.75 4.56 5.07 2dm0A17 TYR 19 HB2 -0.38 -0.09 -0.11 -0.04 3.06 2.44 2dm0A17 TYR 19 HB3 -0.36 0.18 -0.09 -0.04 2.98 2.68 2dm0A17 TYR 19 HD2 -0.00 0.14 -0.44 -0.04 7.15 6.80 2dm0A17 TYR 19 HE2 0.13 -0.05 -0.15 -0.04 6.85 6.74 2dm0A17 HIS 20 H 0.30 0.12 -0.16 -0.55 8.41 8.13 2dm0A17 HIS 20 HA -0.17 0.08 0.48 -0.75 4.63 4.26 2dm0A17 HIS 20 HB2 0.01 -0.08 -0.02 -0.04 3.26 3.13 2dm0A17 HIS 20 HB3 -0.04 -0.04 -0.11 -0.04 3.20 2.96 2dm0A17 HIS 20 HD2 0.02 -0.07 -0.18 -0.04 6.97 6.70 2dm0A17 HIS 20 HE1 -0.03 0.13 0.01 -0.04 7.75 7.82 2dm0A17 ARG 21 H -0.39 0.26 0.25 -0.55 8.46 8.02 2dm0A17 ARG 21 HA -0.15 0.01 0.83 -0.75 4.34 4.27 2dm0A17 ARG 21 HB2 -0.14 -0.07 0.08 -0.04 1.90 1.74 2dm0A17 ARG 21 HB3 -0.89 0.05 -0.02 -0.04 1.80 0.90 2dm0A17 ARG 21 HG2 -0.37 0.09 0.14 -0.04 1.67 1.49 2dm0A17 ARG 21 HG3 -0.16 -0.01 -0.13 -0.04 1.67 1.33 2dm0A17 ARG 21 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.12 2dm0A17 ARG 21 HD3 -0.17 0.03 0.03 -0.04 3.22 3.08 2dm0A17 ASN 22 H -0.03 0.10 0.18 -0.55 8.53 8.24 2dm0A17 ASN 22 HA -0.01 0.02 0.34 -0.75 4.76 4.36 2dm0A17 ASN 22 HB2 -0.04 -0.06 -0.15 -0.04 2.88 2.60 2dm0A17 ASN 22 HB3 -0.04 0.26 0.28 -0.04 2.79 3.25 2dm0A17 ASN 22 HD21 -0.03 0.04 0.05 -0.04 7.03 7.04 2dm0A17 ASN 22 HD22 -0.02 -0.03 0.04 -0.04 7.74 7.69 2dm0A17 ILE 23 H 0.01 0.06 0.01 -0.55 8.25 7.78 2dm0A17 ILE 23 HA 0.02 0.22 0.81 -0.75 4.18 4.47 2dm0A17 ILE 23 HB 0.04 -0.14 0.04 -0.04 1.89 1.79 2dm0A17 ILE 23 HG12 0.05 0.06 -0.12 -0.04 1.49 1.44 2dm0A17 ILE 23 HG13 0.05 -0.07 -0.48 -0.04 1.21 0.68 2dm0A17 ILE 23 HG23 0.05 0.08 -0.52 -0.04 0.93 0.50 2dm0A17 ILE 23 HD13 0.06 0.03 -0.18 -0.04 0.88 0.75 2dm0A17 THR 24 H 0.03 0.13 0.16 -0.55 8.28 8.06 2dm0A17 THR 24 HA 0.03 0.29 0.86 -0.75 4.39 4.81 2dm0A17 THR 24 HB 0.01 0.15 -0.11 -0.04 4.32 4.33 2dm0A17 THR 24 HG23 0.01 -0.06 -0.02 -0.04 1.22 1.11 2dm0A17 ARG 25 H 0.02 0.23 0.12 -0.55 8.46 8.28 2dm0A17 ARG 25 HA 0.06 0.10 0.30 -0.75 4.34 4.04 2dm0A17 ARG 25 HB2 -0.03 0.04 0.12 -0.04 1.90 1.99 2dm0A17 ARG 25 HB3 -0.00 -0.03 0.09 -0.04 1.80 1.82 2dm0A17 ARG 25 HG2 0.01 0.03 -0.19 -0.04 1.67 1.48 2dm0A17 ARG 25 HG3 -0.04 0.01 0.00 -0.04 1.67 1.60 2dm0A17 ARG 25 HD2 -0.19 0.05 -0.03 -0.04 3.22 3.01 2dm0A17 ARG 25 HD3 -0.13 -0.01 0.00 -0.04 3.22 3.04 2dm0A17 ASN 26 H 0.02 0.06 -0.30 -0.55 8.53 7.76 2dm0A17 ASN 26 HA 0.05 0.09 0.35 -0.75 4.76 4.50 2dm0A17 ASN 26 HB2 0.00 -0.07 0.04 -0.04 2.88 2.82 2dm0A17 ASN 26 HB3 -0.01 0.08 -0.04 -0.04 2.79 2.78 2dm0A17 ASN 26 HD21 0.01 0.02 0.01 -0.04 7.03 7.04 2dm0A17 ASN 26 HD22 0.01 0.04 -0.01 -0.04 7.74 7.73 2dm0A17 GLN 27 H 0.03 0.01 -0.18 -0.55 8.47 7.79 2dm0A17 GLN 27 HA 0.05 0.06 0.37 -0.75 4.36 4.09 2dm0A17 GLN 27 HB2 0.03 -0.10 0.21 -0.04 2.15 2.25 2dm0A17 GLN 27 HB3 0.04 0.13 -0.01 -0.04 2.02 2.13 2dm0A17 GLN 27 HG2 0.01 -0.10 0.09 -0.04 2.40 2.36 2dm0A17 GLN 27 HG3 0.02 0.08 0.11 -0.04 2.39 2.56 2dm0A17 GLN 27 HE21 0.01 0.04 0.00 -0.04 6.97 6.98 2dm0A17 GLN 27 HE22 0.02 0.07 0.02 -0.04 7.69 7.76 2dm0A17 ALA 28 H 0.05 0.46 -0.14 -0.55 8.40 8.22 2dm0A17 ALA 28 HA -0.02 0.06 0.24 -0.75 4.34 3.87 2dm0A17 ALA 28 HB3 0.09 -0.00 -0.05 -0.04 1.41 1.41 2dm0A17 GLU 29 H 0.11 0.55 -0.11 -0.55 8.60 8.61 2dm0A17 GLU 29 HA 0.08 0.00 0.28 -0.75 4.29 3.90 2dm0A17 GLU 29 HB2 0.11 0.11 0.14 -0.04 2.09 2.41 2dm0A17 GLU 29 HB3 0.11 -0.01 -0.07 -0.04 1.99 1.98 2dm0A17 GLU 29 HG2 0.13 -0.01 -0.03 -0.04 2.34 2.39 2dm0A17 GLU 29 HG3 0.26 -0.01 -0.01 -0.04 2.34 2.54 2dm0A17 HIS 30 H 0.15 0.63 -0.08 -0.55 8.41 8.56 2dm0A17 HIS 30 HA 0.01 -0.03 0.35 -0.75 4.63 4.20 2dm0A17 HIS 30 HB2 0.01 0.01 0.12 -0.04 3.26 3.36 2dm0A17 HIS 30 HB3 -0.00 -0.03 0.17 -0.04 3.20 3.30 2dm0A17 HIS 30 HD2 0.01 -0.03 -0.02 -0.04 6.97 6.88 2dm0A17 HIS 30 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.64 2dm0A17 LEU 31 H 0.10 0.63 0.05 -0.55 8.37 8.60 2dm0A17 LEU 31 HA -0.05 -0.03 0.32 -0.75 4.35 3.84 2dm0A17 LEU 31 HB2 -0.07 0.15 0.11 -0.04 1.64 1.78 2dm0A17 LEU 31 HB3 -0.15 -0.01 -0.07 -0.04 1.64 1.37 2dm0A17 LEU 31 HG 0.04 -0.03 0.05 -0.04 1.64 1.66 2dm0A17 LEU 31 HD13 -0.10 -0.02 -0.13 -0.04 0.93 0.64 2dm0A17 LEU 31 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 2dm0A17 LEU 32 H -0.06 0.55 -0.34 -0.55 8.37 7.97 2dm0A17 LEU 32 HA -0.16 -0.02 0.39 -0.75 4.35 3.80 2dm0A17 LEU 32 HB2 0.07 0.19 0.12 -0.04 1.64 1.98 2dm0A17 LEU 32 HB3 0.05 -0.14 -0.02 -0.04 1.64 1.48 2dm0A17 LEU 32 HG -0.04 0.20 0.01 -0.04 1.64 1.76 2dm0A17 LEU 32 HD13 0.03 -0.06 -0.36 -0.04 0.93 0.50 2dm0A17 LEU 32 HD23 -0.01 0.02 -0.18 -0.04 0.89 0.67 2dm0A17 ARG 33 H -0.10 0.62 0.03 -0.55 8.46 8.45 2dm0A17 ARG 33 HA -0.37 -0.14 0.36 -0.75 4.34 3.44 2dm0A17 ARG 33 HB2 -0.25 0.18 0.13 -0.04 1.90 1.93 2dm0A17 ARG 33 HB3 -0.12 -0.09 0.05 -0.04 1.80 1.61 2dm0A17 ARG 33 HG2 0.08 0.22 0.07 -0.04 1.67 2.00 2dm0A17 ARG 33 HG3 0.03 -0.08 -0.05 -0.04 1.67 1.53 2dm0A17 ARG 33 HD2 0.26 -0.06 0.04 -0.04 3.22 3.41 2dm0A17 ARG 33 HD3 0.24 -0.02 -0.07 -0.04 3.22 3.33 2dm0A17 GLN 34 H -0.26 0.48 -0.73 -0.55 8.47 7.41 2dm0A17 GLN 34 HA -0.20 -0.05 0.34 -0.75 4.36 3.70 2dm0A17 GLN 34 HB2 -0.15 0.13 0.13 -0.04 2.15 2.22 2dm0A17 GLN 34 HB3 -0.12 -0.10 0.05 -0.04 2.02 1.81 2dm0A17 GLN 34 HG2 -0.28 0.10 -0.07 -0.04 2.40 2.11 2dm0A17 GLN 34 HG3 -0.11 -0.08 0.10 -0.04 2.39 2.26 2dm0A17 GLN 34 HE21 0.09 -0.04 -0.12 -0.04 6.97 6.86 2dm0A17 GLN 34 HE22 0.12 -0.05 -0.06 -0.04 7.69 7.66 2dm0A17 GLU 35 H -0.30 0.60 -0.05 -0.55 8.60 8.30 2dm0A17 GLU 35 HA -0.23 0.11 0.68 -0.75 4.29 4.09 2dm0A17 GLU 35 HB2 -0.35 -0.03 0.18 -0.04 2.09 1.85 2dm0A17 GLU 35 HB3 -0.37 -0.04 0.06 -0.04 1.99 1.60 2dm0A17 GLU 35 HG2 -0.19 0.11 0.09 -0.04 2.34 2.31 2dm0A17 GLU 35 HG3 -0.17 -0.06 0.04 -0.04 2.34 2.11 2dm0A17 SER 36 H -0.64 0.35 0.02 -0.55 8.46 7.64 2dm0A17 SER 36 HA -0.98 -0.12 0.28 -0.75 4.49 2.92 2dm0A17 SER 36 HB2 -0.09 -0.17 0.17 -0.04 3.95 3.82 2dm0A17 SER 36 HB3 -0.22 0.25 -0.10 -0.04 3.93 3.82 2dm0A17 LYS 37 H -0.47 0.12 -0.20 -0.55 8.42 7.32 2dm0A17 LYS 37 HA 0.02 0.07 0.73 -0.75 4.32 4.38 2dm0A17 LYS 37 HB2 -0.11 0.01 0.02 -0.04 1.87 1.75 2dm0A17 LYS 37 HB3 -0.22 0.19 -0.21 -0.04 1.79 1.51 2dm0A17 LYS 37 HG2 -0.44 -0.11 -0.11 -0.04 1.46 0.76 2dm0A17 LYS 37 HG3 -0.41 -0.01 -0.09 -0.04 1.46 0.91 2dm0A17 LYS 37 HD2 -2.86 -0.05 -0.03 -0.04 1.69 -1.30 2dm0A17 LYS 37 HD3 -0.88 0.01 -0.04 -0.04 1.68 0.73 2dm0A17 LYS 37 HE2 -0.38 0.29 -0.03 -0.04 2.99 2.82 2dm0A17 LYS 37 HE3 -0.55 -0.06 0.01 -0.04 2.99 2.35 2dm0A17 GLU 38 H 0.15 0.11 0.09 -0.55 8.60 8.40 2dm0A17 GLU 38 HA 0.24 0.27 0.38 -0.75 4.29 4.43 2dm0A17 GLU 38 HB2 0.11 -0.02 0.19 -0.04 2.09 2.33 2dm0A17 GLU 38 HB3 0.12 -0.02 0.07 -0.04 1.99 2.12 2dm0A17 GLU 38 HG2 0.09 -0.05 0.01 -0.04 2.34 2.36 2dm0A17 GLU 38 HG3 0.08 0.26 0.23 -0.04 2.34 2.87 2dm0A17 GLY 39 H 0.19 0.33 0.20 -0.55 8.43 8.61 2dm0A17 GLY 39 HA2 0.18 0.07 0.37 -0.51 4.01 4.12 2dm0A17 GLY 39 HA3 0.25 0.15 1.00 -0.51 4.01 4.90 2dm0A17 ALA 40 H 0.19 0.52 -0.05 -0.55 8.40 8.51 2dm0A17 ALA 40 HA 0.10 0.31 0.64 -0.75 4.34 4.64 2dm0A17 ALA 40 HB3 -0.04 -0.01 0.21 -0.04 1.41 1.53 2dm0A17 PHE 41 H -0.06 0.33 0.53 -0.55 8.34 8.59 2dm0A17 PHE 41 HA 0.01 0.39 1.07 -0.75 4.62 5.34 2dm0A17 PHE 41 HB2 0.01 -0.11 -0.02 -0.04 3.15 2.99 2dm0A17 PHE 41 HB3 0.04 0.06 -0.10 -0.04 3.06 3.01 2dm0A17 PHE 41 HD2 0.01 0.09 -0.16 -0.04 7.28 7.18 2dm0A17 PHE 41 HE2 -0.20 0.01 -0.17 -0.04 7.38 6.97 2dm0A17 PHE 41 HZ -0.25 0.00 -0.08 -0.04 7.32 6.95 2dm0A17 ILE 42 H 0.21 0.17 0.22 -0.55 8.25 8.30 2dm0A17 ILE 42 HA 0.08 0.23 0.68 -0.75 4.18 4.41 2dm0A17 ILE 42 HB -0.01 -0.04 0.01 -0.04 1.89 1.80 2dm0A17 ILE 42 HG12 -0.04 0.16 -0.09 -0.04 1.49 1.49 2dm0A17 ILE 42 HG13 0.02 -0.18 -0.04 -0.04 1.21 0.97 2dm0A17 ILE 42 HG23 -0.30 0.06 -0.07 -0.04 0.93 0.58 2dm0A17 ILE 42 HD13 -0.15 0.02 -0.09 -0.04 0.88 0.62 2dm0A17 VAL 43 H 0.37 0.63 0.34 -0.55 8.24 9.03 2dm0A17 VAL 43 HA 0.23 0.21 1.11 -0.75 4.13 4.92 2dm0A17 VAL 43 HB 0.64 0.01 0.17 -0.04 2.12 2.90 2dm0A17 VAL 43 HG13 0.19 -0.01 -0.14 -0.04 0.97 0.97 2dm0A17 VAL 43 HG23 0.18 -0.05 -0.22 -0.04 0.95 0.82 2dm0A17 ARG 44 H 0.20 0.64 0.32 -0.55 8.46 9.07 2dm0A17 ARG 44 HA 0.16 0.54 0.94 -0.75 4.34 5.23 2dm0A17 ARG 44 HB2 0.10 -0.04 0.02 -0.04 1.90 1.94 2dm0A17 ARG 44 HB3 0.11 -0.01 -0.10 -0.04 1.80 1.75 2dm0A17 ARG 44 HG2 0.15 0.17 -0.00 -0.04 1.67 1.94 2dm0A17 ARG 44 HG3 0.12 -0.00 -0.38 -0.04 1.67 1.37 2dm0A17 ARG 44 HD2 0.09 -0.04 -0.29 -0.04 3.22 2.94 2dm0A17 ARG 44 HD3 0.12 0.02 -0.20 -0.04 3.22 3.12 2dm0A17 ASP 45 H 0.12 0.10 0.20 -0.55 8.40 8.27 2dm0A17 ASP 45 HA 0.12 0.21 0.87 -0.75 4.63 5.07 2dm0A17 ASP 45 HB2 0.06 -0.14 0.17 -0.04 2.71 2.75 2dm0A17 ASP 45 HB3 -0.01 0.16 0.06 -0.04 2.70 2.87 2dm0A17 SER 46 H -0.08 0.70 0.18 -0.55 8.46 8.71 2dm0A17 SER 46 HA 0.06 -0.02 0.46 -0.75 4.49 4.22 2dm0A17 SER 46 HB2 -0.10 0.03 0.09 -0.04 3.95 3.94 2dm0A17 SER 46 HB3 0.13 -0.16 -0.00 -0.04 3.93 3.86 2dm0A17 ARG 47 H 0.05 0.04 0.20 -0.55 8.46 8.20 2dm0A17 ARG 47 HA -0.02 0.20 0.56 -0.75 4.34 4.33 2dm0A17 ARG 47 HB2 0.04 -0.10 0.16 -0.04 1.90 1.96 2dm0A17 ARG 47 HB3 0.02 0.05 0.02 -0.04 1.80 1.84 2dm0A17 ARG 47 HG2 0.02 0.04 0.09 -0.04 1.67 1.79 2dm0A17 ARG 47 HG3 0.02 -0.05 0.06 -0.04 1.67 1.66 2dm0A17 ARG 47 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 2dm0A17 ARG 47 HD3 0.00 0.05 -0.02 -0.04 3.22 3.21 2dm0A17 HIS 48 H 0.14 -0.01 0.07 -0.55 8.41 8.07 2dm0A17 HIS 48 HA 0.00 0.07 0.36 -0.75 4.63 4.32 2dm0A17 HIS 48 HB2 0.01 0.04 0.08 -0.04 3.26 3.35 2dm0A17 HIS 48 HB3 0.01 -0.05 0.13 -0.04 3.20 3.24 2dm0A17 HIS 48 HD2 0.01 -0.06 -0.02 -0.04 6.97 6.86 2dm0A17 HIS 48 HE1 0.02 0.02 -0.11 -0.04 7.75 7.64 2dm0A17 LEU 49 H -0.65 0.03 -0.47 -0.55 8.37 6.73 2dm0A17 LEU 49 HA -0.22 0.21 0.51 -0.75 4.35 4.09 2dm0A17 LEU 49 HB2 -0.57 0.05 -0.35 -0.04 1.64 0.72 2dm0A17 LEU 49 HB3 -0.58 -0.06 -0.13 -0.04 1.64 0.82 2dm0A17 LEU 49 HG -0.10 0.03 0.15 -0.04 1.64 1.68 2dm0A17 LEU 49 HD13 0.04 0.02 -0.01 -0.04 0.93 0.94 2dm0A17 LEU 49 HD23 -0.03 0.03 -0.08 -0.04 0.89 0.76 2dm0A17 GLY 50 H -0.13 0.15 0.07 -0.55 8.43 7.98 2dm0A17 GLY 50 HA2 -0.17 0.19 0.50 -0.51 4.01 4.03 2dm0A17 GLY 50 HA3 -0.10 0.01 0.42 -0.51 4.01 3.84 2dm0A17 SER 51 H -0.22 0.52 -0.63 -0.55 8.46 7.58 2dm0A17 SER 51 HA -0.09 0.21 0.74 -0.75 4.49 4.61 2dm0A17 SER 51 HB2 0.03 -0.07 -0.08 -0.04 3.95 3.79 2dm0A17 SER 51 HB3 0.08 -0.04 -0.03 -0.04 3.93 3.90 2dm0A17 TYR 52 H 0.08 0.33 0.26 -0.55 8.29 8.41 2dm0A17 TYR 52 HA 0.03 0.27 1.05 -0.75 4.56 5.17 2dm0A17 TYR 52 HB2 -0.17 -0.01 0.09 -0.04 3.06 2.93 2dm0A17 TYR 52 HB3 -0.04 0.01 0.02 -0.04 2.98 2.93 2dm0A17 TYR 52 HD2 -0.40 0.05 -0.09 -0.04 7.15 6.67 2dm0A17 TYR 52 HE2 -0.22 -0.01 -0.08 -0.04 6.85 6.49 2dm0A17 THR 53 H 0.25 0.68 0.28 -0.55 8.28 8.94 2dm0A17 THR 53 HA 0.16 0.12 0.85 -0.75 4.39 4.76 2dm0A17 THR 53 HB 0.14 -0.00 -0.13 -0.04 4.32 4.29 2dm0A17 THR 53 HG23 0.15 0.00 -0.31 -0.04 1.22 1.02 2dm0A17 ILE 54 H 0.13 0.71 0.22 -0.55 8.25 8.76 2dm0A17 ILE 54 HA 0.11 0.40 1.13 -0.75 4.18 5.07 2dm0A17 ILE 54 HB 0.14 -0.09 0.17 -0.04 1.89 2.06 2dm0A17 ILE 54 HG12 0.04 0.05 -0.11 -0.04 1.49 1.43 2dm0A17 ILE 54 HG13 0.09 -0.06 -0.11 -0.04 1.21 1.08 2dm0A17 ILE 54 HG23 0.09 0.01 -0.15 -0.04 0.93 0.84 2dm0A17 ILE 54 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 2dm0A17 SER 55 H 0.06 0.73 0.34 -0.55 8.46 9.04 2dm0A17 SER 55 HA -0.32 0.36 1.11 -0.75 4.49 4.90 2dm0A17 SER 55 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 2dm0A17 SER 55 HB3 -0.11 0.06 -0.09 -0.04 3.93 3.75 2dm0A17 VAL 56 H -0.37 0.23 0.10 -0.55 8.24 7.64 2dm0A17 VAL 56 HA 0.10 0.36 1.02 -0.75 4.13 4.86 2dm0A17 VAL 56 HB -0.10 -0.09 -0.02 -0.04 2.12 1.87 2dm0A17 VAL 56 HG13 0.12 -0.02 -0.30 -0.04 0.97 0.73 2dm0A17 VAL 56 HG23 0.16 -0.01 -0.18 -0.04 0.95 0.87 2dm0A17 PHE 57 H 0.20 0.63 0.17 -0.55 8.34 8.79 2dm0A17 PHE 57 HA -0.05 0.14 0.97 -0.75 4.62 4.93 2dm0A17 PHE 57 HB2 -0.04 0.07 0.05 -0.04 3.15 3.19 2dm0A17 PHE 57 HB3 -0.00 -0.03 0.15 -0.04 3.06 3.14 2dm0A17 PHE 57 HD2 -0.03 0.03 -0.37 -0.04 7.28 6.86 2dm0A17 PHE 57 HE2 -0.03 0.02 -0.18 -0.04 7.38 7.15 2dm0A17 PHE 57 HZ -0.03 -0.02 0.02 -0.04 7.32 7.26 2dm0A17 MET 58 H -0.36 0.47 0.22 -0.55 8.47 8.25 2dm0A17 MET 58 HA -0.05 0.03 0.45 -0.75 4.52 4.20 2dm0A17 MET 58 HB2 -0.22 -0.03 0.03 -0.04 2.15 1.89 2dm0A17 MET 58 HB3 -0.12 0.10 -0.02 -0.04 2.03 1.95 2dm0A17 MET 58 HG2 -0.02 -0.04 -0.11 -0.04 2.63 2.42 2dm0A17 MET 58 HG3 -0.04 -0.02 -0.08 -0.04 2.56 2.38 2dm0A17 MET 58 HE3 0.06 -0.02 -0.06 -0.04 2.10 2.04 2dm0A17 GLY 59 H -0.77 0.13 0.10 -0.55 8.43 7.34 2dm0A17 GLY 59 HA2 -0.18 -0.03 0.28 -0.51 4.01 3.57 2dm0A17 GLY 59 HA3 0.01 0.26 0.74 -0.51 4.01 4.51 2dm0A17 ALA 60 H 0.05 0.15 0.04 -0.55 8.40 8.09 2dm0A17 ALA 60 HA -0.04 0.35 0.65 -0.75 4.34 4.55 2dm0A17 ALA 60 HB3 0.02 -0.05 -0.02 -0.04 1.41 1.32 2dm0A17 ARG 61 H -0.02 0.43 0.03 -0.55 8.46 8.35 2dm0A17 ARG 61 HA 0.01 0.15 0.65 -0.75 4.34 4.40 2dm0A17 ARG 61 HB2 -0.00 0.01 0.15 -0.04 1.90 2.02 2dm0A17 ARG 61 HB3 0.01 0.03 0.04 -0.04 1.80 1.84 2dm0A17 ARG 61 HG2 0.01 -0.08 -0.26 -0.04 1.67 1.30 2dm0A17 ARG 61 HG3 0.01 0.04 -0.03 -0.04 1.67 1.65 2dm0A17 ARG 61 HD2 0.02 0.01 -0.02 -0.04 3.22 3.18 2dm0A17 ARG 61 HD3 0.02 0.00 -0.04 -0.04 3.22 3.16 2dm0A17 ARG 62 H 0.01 0.36 0.03 -0.55 8.46 8.31 2dm0A17 ARG 62 HA 0.00 0.02 0.21 -0.75 4.34 3.82 2dm0A17 ARG 62 HB2 0.00 0.06 -0.22 -0.04 1.90 1.71 2dm0A17 ARG 62 HB3 0.00 0.01 0.19 -0.04 1.80 1.96 2dm0A17 ARG 62 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 2dm0A17 ARG 62 HG3 0.01 0.01 -0.01 -0.04 1.67 1.63 2dm0A17 ARG 62 HD2 0.01 0.00 0.02 -0.04 3.22 3.20 2dm0A17 ARG 62 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 2dm0A17 SER 63 H -0.00 -0.15 -0.89 -0.55 8.46 6.87 2dm0A17 SER 63 HA -0.00 0.20 0.90 -0.75 4.49 4.83 2dm0A17 SER 63 HB2 -0.01 -0.04 -0.02 -0.04 3.95 3.84 2dm0A17 SER 63 HB3 -0.01 0.13 -0.03 -0.04 3.93 3.98 2dm0A17 THR 64 H -0.01 0.10 0.03 -0.55 8.28 7.84 2dm0A17 THR 64 HA -0.00 0.09 0.51 -0.75 4.39 4.23 2dm0A17 THR 64 HB -0.01 0.01 -0.00 -0.04 4.32 4.27 2dm0A17 THR 64 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 2dm0A17 GLU 65 H -0.00 0.11 0.07 -0.55 8.60 8.23 2dm0A17 GLU 65 HA 0.01 0.03 0.30 -0.75 4.29 3.88 2dm0A17 GLU 65 HB2 0.01 0.06 -0.01 -0.04 2.09 2.11 2dm0A17 GLU 65 HB3 0.02 -0.02 0.13 -0.04 1.99 2.08 2dm0A17 GLU 65 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 2dm0A17 GLU 65 HG3 0.01 -0.02 0.09 -0.04 2.34 2.38 2dm0A17 ALA 66 H 0.05 0.09 0.13 -0.55 8.40 8.13 2dm0A17 ALA 66 HA -0.04 -0.13 0.35 -0.75 4.34 3.76 2dm0A17 ALA 66 HB3 0.25 0.03 0.06 -0.04 1.41 1.71 2dm0A17 ALA 67 H -0.50 -0.09 0.09 -0.55 8.40 7.35 2dm0A17 ALA 67 HA -0.14 0.22 0.90 -0.75 4.34 4.57 2dm0A17 ALA 67 HB3 -0.16 0.03 -0.00 -0.04 1.41 1.23 2dm0A17 ILE 68 H -0.09 0.27 0.14 -0.55 8.25 8.02 2dm0A17 ILE 68 HA -0.19 0.19 1.08 -0.75 4.18 4.50 2dm0A17 ILE 68 HB -0.01 -0.05 0.04 -0.04 1.89 1.84 2dm0A17 ILE 68 HG12 0.23 0.07 -0.12 -0.04 1.49 1.62 2dm0A17 ILE 68 HG13 -0.08 -0.11 -0.74 -0.04 1.21 0.24 2dm0A17 ILE 68 HG23 -0.26 0.03 -0.25 -0.04 0.93 0.40 2dm0A17 ILE 68 HD13 0.17 0.03 -0.07 -0.04 0.88 0.97 2dm0A17 LYS 69 H -0.22 0.53 0.28 -0.55 8.42 8.45 2dm0A17 LYS 69 HA -0.06 0.18 0.85 -0.75 4.32 4.53 2dm0A17 LYS 69 HB2 -0.12 0.02 0.06 -0.04 1.87 1.79 2dm0A17 LYS 69 HB3 -0.12 -0.02 0.00 -0.04 1.79 1.61 2dm0A17 LYS 69 HG2 0.20 0.01 -0.04 -0.04 1.46 1.59 2dm0A17 LYS 69 HG3 0.10 0.03 0.02 -0.04 1.46 1.57 2dm0A17 LYS 69 HD2 -0.03 0.00 -0.50 -0.04 1.69 1.12 2dm0A17 LYS 69 HD3 -0.02 -0.01 -0.16 -0.04 1.68 1.44 2dm0A17 LYS 69 HE2 0.03 0.01 -0.07 -0.04 2.99 2.92 2dm0A17 LYS 69 HE3 0.04 0.03 -0.06 -0.04 2.99 2.96 2dm0A17 HIS 70 H 0.02 0.18 0.11 -0.55 8.41 8.18 2dm0A17 HIS 70 HA -0.22 0.42 0.98 -0.75 4.63 5.05 2dm0A17 HIS 70 HB2 0.01 -0.03 0.13 -0.04 3.26 3.33 2dm0A17 HIS 70 HB3 -0.00 -0.03 -0.06 -0.04 3.20 3.06 2dm0A17 HIS 70 HD2 -0.01 0.01 -0.11 -0.04 6.97 6.81 2dm0A17 HIS 70 HE1 0.01 -0.04 -0.10 -0.04 7.75 7.57 2dm0A17 TYR 71 H -0.28 0.76 0.25 -0.55 8.29 8.48 2dm0A17 TYR 71 HA 0.10 0.18 0.90 -0.75 4.56 4.99 2dm0A17 TYR 71 HB2 0.07 -0.06 0.17 -0.04 3.06 3.19 2dm0A17 TYR 71 HB3 0.09 0.02 -0.00 -0.04 2.98 3.05 2dm0A17 TYR 71 HD2 0.05 0.05 -0.20 -0.04 7.15 7.00 2dm0A17 TYR 71 HE2 0.01 0.03 -0.10 -0.04 6.85 6.76 2dm0A17 GLN 72 H 0.20 0.24 0.19 -0.55 8.47 8.55 2dm0A17 GLN 72 HA 0.15 0.07 0.74 -0.75 4.36 4.57 2dm0A17 GLN 72 HB2 0.12 0.01 0.20 -0.04 2.15 2.44 2dm0A17 GLN 72 HB3 0.12 0.03 -0.03 -0.04 2.02 2.10 2dm0A17 GLN 72 HG2 0.12 0.01 -0.03 -0.04 2.40 2.46 2dm0A17 GLN 72 HG3 0.12 -0.05 -0.06 -0.04 2.39 2.35 2dm0A17 GLN 72 HE21 0.06 -0.02 -0.05 -0.04 6.97 6.92 2dm0A17 GLN 72 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 2dm0A17 ILE 73 H 0.16 0.62 0.29 -0.55 8.25 8.77 2dm0A17 ILE 73 HA 0.12 0.20 0.65 -0.75 4.18 4.39 2dm0A17 ILE 73 HB 0.15 -0.07 0.17 -0.04 1.89 2.10 2dm0A17 ILE 73 HG12 0.05 -0.05 -0.17 -0.04 1.49 1.28 2dm0A17 ILE 73 HG13 0.12 0.07 -0.11 -0.04 1.21 1.25 2dm0A17 ILE 73 HG23 0.24 -0.01 -0.13 -0.04 0.93 1.00 2dm0A17 ILE 73 HD13 -0.04 -0.02 -0.16 -0.04 0.88 0.63 2dm0A17 LYS 74 H -0.15 0.56 0.43 -0.55 8.42 8.70 2dm0A17 LYS 74 HA 0.09 0.12 0.78 -0.75 4.32 4.56 2dm0A17 LYS 74 HB2 -0.48 0.03 0.09 -0.04 1.87 1.47 2dm0A17 LYS 74 HB3 -0.16 -0.01 0.10 -0.04 1.79 1.68 2dm0A17 LYS 74 HG2 0.04 0.00 0.00 -0.04 1.46 1.46 2dm0A17 LYS 74 HG3 0.06 -0.02 -0.05 -0.04 1.46 1.41 2dm0A17 LYS 74 HD2 0.08 -0.09 -0.14 -0.04 1.69 1.50 2dm0A17 LYS 74 HD3 0.03 0.13 -0.16 -0.04 1.68 1.63 2dm0A17 LYS 74 HE2 0.13 -0.04 0.02 -0.04 2.99 3.06 2dm0A17 LYS 74 HE3 0.10 -0.05 0.03 -0.04 2.99 3.02 2dm0A17 LYS 75 H -0.10 0.18 0.17 -0.55 8.42 8.11 2dm0A17 LYS 75 HA -0.29 0.45 0.97 -0.75 4.32 4.69 2dm0A17 LYS 75 HB2 -0.94 0.00 -0.20 -0.04 1.87 0.69 2dm0A17 LYS 75 HB3 -0.30 -0.02 0.02 -0.04 1.79 1.45 2dm0A17 LYS 75 HG2 -0.33 0.12 -0.14 -0.04 1.46 1.07 2dm0A17 LYS 75 HG3 -0.52 -0.06 -0.24 -0.04 1.46 0.60 2dm0A17 LYS 75 HD2 -0.65 0.06 -0.19 -0.04 1.69 0.87 2dm0A17 LYS 75 HD3 -2.09 -0.01 -0.28 -0.04 1.68 -0.75 2dm0A17 LYS 75 HE2 -0.40 0.02 -0.06 -0.04 2.99 2.50 2dm0A17 LYS 75 HE3 -0.50 -0.03 -0.08 -0.04 2.99 2.34 2dm0A17 ASN 76 H -0.01 0.32 0.16 -0.55 8.53 8.46 2dm0A17 ASN 76 HA 0.10 0.24 0.75 -0.75 4.76 5.10 2dm0A17 ASN 76 HB2 0.08 0.02 0.13 -0.04 2.88 3.07 2dm0A17 ASN 76 HB3 0.31 0.09 0.00 -0.04 2.79 3.15 2dm0A17 ASN 76 HD21 0.05 0.21 0.07 -0.04 7.03 7.33 2dm0A17 ASN 76 HD22 -0.00 0.15 -0.20 -0.04 7.74 7.64 2dm0A17 ASP 77 H 0.01 0.19 0.15 -0.55 8.40 8.20 2dm0A17 ASP 77 HA -0.02 0.14 0.40 -0.75 4.63 4.39 2dm0A17 ASP 77 HB2 -0.01 0.01 0.04 -0.04 2.71 2.71 2dm0A17 ASP 77 HB3 -0.01 0.06 0.10 -0.04 2.70 2.80 2dm0A17 SER 78 H -0.02 0.00 -0.35 -0.55 8.46 7.55 2dm0A17 SER 78 HA -0.03 0.18 0.47 -0.75 4.49 4.35 2dm0A17 SER 78 HB2 -0.02 -0.08 0.00 -0.04 3.95 3.81 2dm0A17 SER 78 HB3 -0.03 0.07 0.08 -0.04 3.93 4.01 2dm0A17 GLY 79 H -0.09 0.33 -0.97 -0.55 8.43 7.16 2dm0A17 GLY 79 HA2 -0.25 0.05 0.22 -0.51 4.01 3.52 2dm0A17 GLY 79 HA3 -0.15 0.03 0.30 -0.51 4.01 3.68 2dm0A17 GLN 80 H -0.13 -0.10 -0.35 -0.55 8.47 7.35 2dm0A17 GLN 80 HA -0.14 0.30 0.97 -0.75 4.36 4.73 2dm0A17 GLN 80 HB2 0.04 -0.23 -0.07 -0.04 2.15 1.85 2dm0A17 GLN 80 HB3 0.09 -0.00 -0.07 -0.04 2.02 2.00 2dm0A17 GLN 80 HG2 0.00 0.12 -0.09 -0.04 2.40 2.40 2dm0A17 GLN 80 HG3 -0.02 0.07 -0.23 -0.04 2.39 2.16 2dm0A17 GLN 80 HE21 0.02 -0.00 -0.34 -0.04 6.97 6.61 2dm0A17 GLN 80 HE22 -0.03 -0.02 -0.17 -0.04 7.69 7.43 2dm0A17 TRP 81 H 0.13 0.21 -0.02 -0.55 7.97 7.75 2dm0A17 TRP 81 HA 0.01 0.36 0.64 -0.75 4.62 4.88 2dm0A17 TRP 81 HB2 0.07 -0.11 -0.08 -0.04 3.23 3.07 2dm0A17 TRP 81 HB3 0.03 0.03 -0.08 -0.04 3.23 3.16 2dm0A17 TRP 81 HD1 0.06 -0.12 -0.40 -0.04 7.22 6.73 2dm0A17 TRP 81 HE1 0.07 0.03 -0.04 -0.04 10.20 10.23 2dm0A17 TRP 81 HE3 0.03 0.11 -0.34 -0.04 7.59 7.35 2dm0A17 TRP 81 HZ2 0.10 0.02 -0.04 -0.04 7.44 7.48 2dm0A17 TRP 81 HZ3 0.05 0.01 -0.06 -0.04 7.13 7.09 2dm0A17 TRP 81 HH2 0.05 0.05 -0.03 -0.04 7.19 7.23 2dm0A17 TYR 82 H 0.03 0.79 0.35 -0.55 8.29 8.90 2dm0A17 TYR 82 HA 0.25 0.13 0.76 -0.75 4.56 4.95 2dm0A17 TYR 82 HB2 0.16 -0.15 -0.02 -0.04 3.06 3.01 2dm0A17 TYR 82 HB3 0.15 0.02 -0.35 -0.04 2.98 2.76 2dm0A17 TYR 82 HD2 0.08 -0.10 -0.44 -0.04 7.15 6.66 2dm0A17 TYR 82 HE2 0.04 0.02 -0.22 -0.04 6.85 6.66 2dm0A17 VAL 83 H 0.36 0.03 0.24 -0.55 8.24 8.32 2dm0A17 VAL 83 HA 0.21 0.44 1.02 -0.75 4.13 5.04 2dm0A17 VAL 83 HB 0.18 0.01 -0.11 -0.04 2.12 2.16 2dm0A17 VAL 83 HG13 0.15 0.01 -0.50 -0.04 0.97 0.59 2dm0A17 VAL 83 HG23 0.16 -0.01 0.03 -0.04 0.95 1.09 2dm0A17 ALA 84 H 0.24 0.01 0.23 -0.55 8.40 8.33 2dm0A17 ALA 84 HA 0.05 0.24 0.56 -0.75 4.34 4.44 2dm0A17 ALA 84 HB3 0.07 0.01 0.20 -0.04 1.41 1.64 2dm0A17 GLU 85 H 0.32 -0.05 -0.58 -0.55 8.60 7.75 2dm0A17 GLU 85 HA -0.73 0.01 0.11 -0.75 4.29 2.91 2dm0A17 GLU 85 HB2 -0.05 0.14 0.12 -0.04 2.09 2.27 2dm0A17 GLU 85 HB3 -0.12 -0.02 0.06 -0.04 1.99 1.87 2dm0A17 GLU 85 HG2 0.30 0.03 -0.30 -0.04 2.34 2.33 2dm0A17 GLU 85 HG3 0.09 0.09 -0.56 -0.04 2.34 1.93 2dm0A17 ARG 86 H -0.01 -0.28 -0.41 -0.55 8.46 7.21 2dm0A17 ARG 86 HA -0.17 0.25 0.81 -0.75 4.34 4.47 2dm0A17 ARG 86 HB2 0.01 -0.10 -0.05 -0.04 1.90 1.72 2dm0A17 ARG 86 HB3 -0.15 0.01 0.01 -0.04 1.80 1.64 2dm0A17 ARG 86 HG2 -0.05 0.19 -0.56 -0.04 1.67 1.21 2dm0A17 ARG 86 HG3 -0.02 -0.01 -0.06 -0.04 1.67 1.54 2dm0A17 ARG 86 HD2 -0.10 0.03 0.07 -0.04 3.22 3.17 2dm0A17 ARG 86 HD3 -0.05 0.02 -0.03 -0.04 3.22 3.12 2dm0A17 HIS 87 H 0.12 -0.18 0.06 -0.55 8.41 7.87 2dm0A17 HIS 87 HA -0.07 0.26 0.96 -0.75 4.63 5.03 2dm0A17 HIS 87 HB2 0.18 -0.13 0.15 -0.04 3.26 3.42 2dm0A17 HIS 87 HB3 0.05 0.07 -0.03 -0.04 3.20 3.25 2dm0A17 HIS 87 HD2 -0.01 -0.07 -0.09 -0.04 6.97 6.76 2dm0A17 HIS 87 HE1 -0.06 0.03 -0.02 -0.04 7.75 7.65 2dm0A17 ALA 88 H -0.06 0.25 0.06 -0.55 8.40 8.10 2dm0A17 ALA 88 HA 0.30 0.23 0.78 -0.75 4.34 4.90 2dm0A17 ALA 88 HB3 0.07 0.02 -0.12 -0.04 1.41 1.34 2dm0A17 PHE 89 H 0.43 0.58 0.19 -0.55 8.34 8.98 2dm0A17 PHE 89 HA 0.06 0.23 0.87 -0.75 4.62 5.03 2dm0A17 PHE 89 HB2 0.14 0.10 0.11 -0.04 3.15 3.47 2dm0A17 PHE 89 HB3 0.10 -0.25 0.19 -0.04 3.06 3.06 2dm0A17 PHE 89 HD2 0.07 0.05 -0.12 -0.04 7.28 7.24 2dm0A17 PHE 89 HE2 0.04 -0.00 -0.05 -0.04 7.38 7.32 2dm0A17 PHE 89 HZ 0.10 -0.03 0.01 -0.04 7.32 7.36 2dm0A17 GLN 90 H 0.30 0.06 0.20 -0.55 8.47 8.48 2dm0A17 GLN 90 HA 0.12 0.31 0.92 -0.75 4.36 4.95 2dm0A17 GLN 90 HB2 0.14 -0.05 0.10 -0.04 2.15 2.29 2dm0A17 GLN 90 HB3 0.10 0.06 0.09 -0.04 2.02 2.22 2dm0A17 GLN 90 HG2 0.05 0.10 -0.08 -0.04 2.40 2.43 2dm0A17 GLN 90 HG3 0.07 -0.06 -0.05 -0.04 2.39 2.31 2dm0A17 GLN 90 HE21 0.03 0.05 0.00 -0.04 6.97 7.01 2dm0A17 GLN 90 HE22 0.03 -0.00 -0.00 -0.04 7.69 7.68 2dm0A17 SER 91 H 0.27 -0.02 0.18 -0.55 8.46 8.35 2dm0A17 SER 91 HA 0.33 0.30 0.87 -0.75 4.49 5.23 2dm0A17 SER 91 HB2 0.11 -0.07 -0.03 -0.04 3.95 3.92 2dm0A17 SER 91 HB3 0.11 0.04 0.10 -0.04 3.93 4.14 2dm0A17 ILE 92 H -0.02 0.26 0.13 -0.55 8.25 8.07 2dm0A17 ILE 92 HA -0.28 0.06 0.41 -0.75 4.18 3.62 2dm0A17 ILE 92 HB -0.29 0.07 0.11 -0.04 1.89 1.74 2dm0A17 ILE 92 HG12 -1.14 -0.04 0.03 -0.04 1.49 0.29 2dm0A17 ILE 92 HG13 -0.94 0.11 -0.00 -0.04 1.21 0.33 2dm0A17 ILE 92 HG23 -0.41 -0.00 -0.16 -0.04 0.93 0.32 2dm0A17 ILE 92 HD13 -1.10 -0.00 -0.04 -0.04 0.88 -0.30 2dm0A17 PRO 93 HA -0.16 0.12 0.34 -0.51 4.44 4.23 2dm0A17 PRO 93 HB2 0.08 0.07 0.04 -0.04 2.28 2.42 2dm0A17 PRO 93 HB3 0.09 0.10 0.07 -0.04 2.02 2.24 2dm0A17 PRO 93 HG2 0.09 0.02 -0.10 -0.04 2.03 1.99 2dm0A17 PRO 93 HG3 0.22 0.16 0.00 -0.04 2.03 2.37 2dm0A17 PRO 93 HD2 0.03 -0.15 0.02 -0.04 3.68 3.54 2dm0A17 PRO 93 HD3 0.02 0.22 0.08 -0.04 3.65 3.93 2dm0A17 GLU 94 H -0.07 0.19 -1.13 -0.55 8.60 7.04 2dm0A17 GLU 94 HA 0.13 0.23 0.81 -0.75 4.29 4.70 2dm0A17 GLU 94 HB2 0.14 0.08 0.18 -0.04 2.09 2.44 2dm0A17 GLU 94 HB3 0.36 -0.01 0.02 -0.04 1.99 2.32 2dm0A17 GLU 94 HG2 0.13 0.09 0.00 -0.04 2.34 2.52 2dm0A17 GLU 94 HG3 0.09 -0.00 -0.09 -0.04 2.34 2.29 2dm0A17 LEU 95 H -0.42 0.40 0.11 -0.55 8.37 7.91 2dm0A17 LEU 95 HA -4.02 0.05 0.38 -0.75 4.35 0.00 2dm0A17 LEU 95 HB2 -0.50 0.04 0.11 -0.04 1.64 1.25 2dm0A17 LEU 95 HB3 -0.49 0.14 0.15 -0.04 1.64 1.39 2dm0A17 LEU 95 HG -0.97 -0.04 -0.00 -0.04 1.64 0.58 2dm0A17 LEU 95 HD13 0.06 0.01 -0.10 -0.04 0.93 0.86 2dm0A17 LEU 95 HD23 -0.51 0.02 -0.36 -0.04 0.89 -0.01 2dm0A17 ILE 96 H -0.53 0.21 -0.41 -0.55 8.25 6.97 2dm0A17 ILE 96 HA -0.51 0.11 0.56 -0.75 4.18 3.58 2dm0A17 ILE 96 HB -0.70 0.06 -0.13 -0.04 1.89 1.08 2dm0A17 ILE 96 HG12 -0.59 -0.03 -0.06 -0.04 1.49 0.77 2dm0A17 ILE 96 HG13 -0.91 0.04 -0.11 -0.04 1.21 0.19 2dm0A17 ILE 96 HG23 -0.69 0.01 -0.07 -0.04 0.93 0.14 2dm0A17 ILE 96 HD13 -0.47 0.01 -0.15 -0.04 0.88 0.22 2dm0A17 TRP 97 H -0.07 0.05 -0.57 -0.55 7.97 6.84 2dm0A17 TRP 97 HA -0.14 0.08 0.35 -0.75 4.62 4.16 2dm0A17 TRP 97 HB2 -0.02 0.19 0.26 -0.04 3.23 3.61 2dm0A17 TRP 97 HB3 0.10 0.14 0.24 -0.04 3.23 3.67 2dm0A17 TRP 97 HD1 0.46 -0.04 -0.02 -0.04 7.22 7.58 2dm0A17 TRP 97 HE1 0.15 -0.01 -0.03 -0.04 10.20 10.26 2dm0A17 TRP 97 HE3 -0.07 0.01 0.09 -0.04 7.59 7.57 2dm0A17 TRP 97 HZ2 0.02 -0.01 -0.00 -0.04 7.44 7.41 2dm0A17 TRP 97 HZ3 -0.05 0.01 0.02 -0.04 7.13 7.07 2dm0A17 TRP 97 HH2 -0.00 0.01 0.01 -0.04 7.19 7.16 2dm0A17 TYR 98 H 0.22 0.26 -0.23 -0.55 8.29 7.99 2dm0A17 TYR 98 HA -0.41 0.16 0.63 -0.75 4.56 4.18 2dm0A17 TYR 98 HB2 0.29 0.03 0.09 -0.04 3.06 3.43 2dm0A17 TYR 98 HB3 0.06 -0.02 -0.06 -0.04 2.98 2.92 2dm0A17 TYR 98 HD2 0.06 -0.03 -0.06 -0.04 7.15 7.08 2dm0A17 TYR 98 HE2 0.23 0.00 -0.02 -0.04 6.85 7.02 2dm0A17 HIS 99 H 0.24 0.22 -0.10 -0.55 8.41 8.23 2dm0A17 HIS 99 HA -0.09 -0.11 0.23 -0.75 4.63 3.91 2dm0A17 HIS 99 HB2 -0.26 -0.02 0.15 -0.04 3.26 3.08 2dm0A17 HIS 99 HB3 -0.22 0.03 -0.05 -0.04 3.20 2.91 2dm0A17 HIS 99 HD2 -0.12 0.01 -0.12 -0.04 6.97 6.70 2dm0A17 HIS 99 HE1 0.34 -0.06 0.03 -0.04 7.75 8.02 2dm0A17 GLN 100 H -0.17 0.30 -0.68 -0.55 8.47 7.37 2dm0A17 GLN 100 HA -0.18 -0.01 0.33 -0.75 4.36 3.74 2dm0A17 GLN 100 HB2 -0.35 0.13 0.03 -0.04 2.15 1.92 2dm0A17 GLN 100 HB3 -0.26 -0.01 -0.05 -0.04 2.02 1.65 2dm0A17 GLN 100 HG2 -0.21 -0.08 -0.04 -0.04 2.40 2.02 2dm0A17 GLN 100 HG3 -0.23 0.18 -0.01 -0.04 2.39 2.28 2dm0A17 GLN 100 HE21 -0.05 -0.03 -0.11 -0.04 6.97 6.73 2dm0A17 GLN 100 HE22 0.15 -0.04 -0.04 -0.04 7.69 7.72 2dm0A17 HIS 101 H -0.26 0.31 -0.15 -0.55 8.41 7.76 2dm0A17 HIS 101 HA -0.18 0.08 0.65 -0.75 4.63 4.42 2dm0A17 HIS 101 HB2 -0.43 0.02 0.25 -0.04 3.26 3.05 2dm0A17 HIS 101 HB3 -0.26 -0.08 0.00 -0.04 3.20 2.82 2dm0A17 HIS 101 HD2 -0.17 0.08 0.02 -0.04 6.97 6.85 2dm0A17 HIS 101 HE1 -0.30 -0.05 0.01 -0.04 7.75 7.37 2dm0A17 ASN 102 H -0.06 0.35 0.04 -0.55 8.53 8.31 2dm0A17 ASN 102 HA -0.07 0.10 0.49 -0.75 4.76 4.54 2dm0A17 ASN 102 HB2 -0.08 -0.10 -0.09 -0.04 2.88 2.57 2dm0A17 ASN 102 HB3 -0.08 -0.10 0.09 -0.04 2.79 2.66 2dm0A17 ASN 102 HD21 0.14 -0.09 -0.14 -0.04 7.03 6.90 2dm0A17 ASN 102 HD22 0.18 -0.00 -0.03 -0.04 7.74 7.85 2dm0A17 ALA 103 H -0.09 0.04 0.02 -0.55 8.40 7.82 2dm0A17 ALA 103 HA -0.10 0.30 0.82 -0.75 4.34 4.60 2dm0A17 ALA 103 HB3 -0.06 -0.01 0.04 -0.04 1.41 1.34 2dm0A17 ALA 104 H -0.28 0.07 -0.36 -0.55 8.40 7.29 2dm0A17 ALA 104 HA -0.22 0.05 0.27 -0.75 4.34 3.69 2dm0A17 ALA 104 HB3 -0.88 -0.03 0.03 -0.04 1.41 0.48 2dm0A17 GLY 105 H -0.14 0.02 0.09 -0.55 8.43 7.85 2dm0A17 GLY 105 HA2 -0.11 -0.12 0.39 -0.51 4.01 3.67 2dm0A17 GLY 105 HA3 -0.18 0.07 0.49 -0.51 4.01 3.88 2dm0A17 LEU 106 H -0.15 0.43 0.25 -0.55 8.37 8.35 2dm0A17 LEU 106 HA -0.08 0.14 0.91 -0.75 4.35 4.56 2dm0A17 LEU 106 HB2 -0.07 0.03 0.06 -0.04 1.64 1.62 2dm0A17 LEU 106 HB3 -0.01 -0.10 0.02 -0.04 1.64 1.51 2dm0A17 LEU 106 HG -0.06 0.04 0.03 -0.04 1.64 1.61 2dm0A17 LEU 106 HD13 -0.42 -0.05 -0.24 -0.04 0.93 0.18 2dm0A17 LEU 106 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.91 2dm0A17 MET 107 H -0.03 0.07 0.11 -0.55 8.47 8.08 2dm0A17 MET 107 HA -0.03 0.06 0.30 -0.75 4.52 4.10 2dm0A17 MET 107 HB2 -0.01 -0.08 0.09 -0.04 2.15 2.12 2dm0A17 MET 107 HB3 -0.01 0.03 -0.01 -0.04 2.03 2.01 2dm0A17 MET 107 HG2 -0.02 -0.02 0.10 -0.04 2.63 2.65 2dm0A17 MET 107 HG3 -0.01 -0.01 0.05 -0.04 2.56 2.55 2dm0A17 MET 107 HE3 -0.02 0.01 0.01 -0.04 2.10 2.05 2dm0A17 THR 108 H -0.00 -0.15 -0.57 -0.55 8.28 7.00 2dm0A17 THR 108 HA 0.00 0.07 0.56 -0.75 4.39 4.27 2dm0A17 THR 108 HB 0.04 -0.09 -0.05 -0.04 4.32 4.18 2dm0A17 THR 108 HG23 0.05 0.03 -0.16 -0.04 1.22 1.10 2dm0A17 ARG 109 H 0.00 0.12 0.16 -0.55 8.46 8.19 2dm0A17 ARG 109 HA -0.06 0.15 0.95 -0.75 4.34 4.63 2dm0A17 ARG 109 HB2 -0.07 0.43 0.14 -0.04 1.90 2.36 2dm0A17 ARG 109 HB3 -0.05 -0.11 -0.00 -0.04 1.80 1.60 2dm0A17 ARG 109 HG2 -0.02 -0.16 0.06 -0.04 1.67 1.51 2dm0A17 ARG 109 HG3 -0.02 0.05 -0.17 -0.04 1.67 1.49 2dm0A17 ARG 109 HD2 -0.04 0.35 -0.11 -0.04 3.22 3.38 2dm0A17 ARG 109 HD3 -0.04 -0.15 -0.12 -0.04 3.22 2.88 2dm0A17 LEU 110 H -0.11 0.13 0.05 -0.55 8.37 7.90 2dm0A17 LEU 110 HA 0.03 -0.05 0.34 -0.75 4.35 3.91 2dm0A17 LEU 110 HB2 -0.25 0.09 -0.01 -0.04 1.64 1.43 2dm0A17 LEU 110 HB3 -0.41 -0.03 -0.06 -0.04 1.64 1.10 2dm0A17 LEU 110 HG -0.29 0.05 -0.04 -0.04 1.64 1.31 2dm0A17 LEU 110 HD13 -0.95 -0.03 -0.11 -0.04 0.93 -0.20 2dm0A17 LEU 110 HD23 -0.49 0.00 -0.07 -0.04 0.89 0.29 2dm0A17 ARG 111 H 0.22 0.03 0.24 -0.55 8.46 8.39 2dm0A17 ARG 111 HA 0.00 0.25 0.91 -0.75 4.34 4.74 2dm0A17 ARG 111 HB2 0.02 0.08 0.04 -0.04 1.90 2.01 2dm0A17 ARG 111 HB3 0.13 -0.07 0.14 -0.04 1.80 1.95 2dm0A17 ARG 111 HG2 0.11 0.02 -0.01 -0.04 1.67 1.75 2dm0A17 ARG 111 HG3 -0.01 -0.01 -0.28 -0.04 1.67 1.33 2dm0A17 ARG 111 HD2 -0.37 -0.03 -0.11 -0.04 3.22 2.67 2dm0A17 ARG 111 HD3 -0.10 0.04 0.05 -0.04 3.22 3.16 2dm0A17 TYR 112 H 0.29 -0.05 0.01 -0.55 8.29 7.99 2dm0A17 TYR 112 HA 0.06 0.27 0.85 -0.75 4.56 4.98 2dm0A17 TYR 112 HB2 0.05 -0.06 -0.01 -0.04 3.06 3.00 2dm0A17 TYR 112 HB3 -0.01 -0.04 0.04 -0.04 2.98 2.94 2dm0A17 TYR 112 HD2 0.02 0.08 -0.04 -0.04 7.15 7.17 2dm0A17 TYR 112 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2dm0A17 PRO 113 HA -0.93 0.06 0.41 -0.51 4.44 3.47 2dm0A17 PRO 113 HB2 0.15 -0.05 0.11 -0.04 2.28 2.45 2dm0A17 PRO 113 HB3 0.31 0.01 0.02 -0.04 2.02 2.32 2dm0A17 PRO 113 HG2 0.09 -0.02 0.08 -0.04 2.03 2.14 2dm0A17 PRO 113 HG3 0.14 0.05 0.03 -0.04 2.03 2.21 2dm0A17 PRO 113 HD2 0.02 0.10 0.22 -0.04 3.68 3.98 2dm0A17 PRO 113 HD3 0.12 0.30 -0.22 -0.04 3.65 3.82 2dm0A17 VAL 114 H -0.29 0.33 0.45 -0.55 8.24 8.18 2dm0A17 VAL 114 HA -0.00 -0.07 0.33 -0.75 4.13 3.64 2dm0A17 VAL 114 HB -0.18 0.17 0.20 -0.04 2.12 2.27 2dm0A17 VAL 114 HG13 -0.11 -0.01 -0.11 -0.04 0.97 0.70 2dm0A17 VAL 114 HG23 -0.09 0.01 0.10 -0.04 0.95 0.93 2dm0A17 GLY 115 H 0.06 0.04 0.16 -0.55 8.43 8.14 2dm0A17 GLY 115 HA2 0.08 0.18 0.42 -0.51 4.01 4.18 2dm0A17 GLY 115 HA3 0.03 -0.09 0.31 -0.51 4.01 3.75 2dm0A17 LEU 116 H -0.13 0.05 0.20 -0.55 8.37 7.94 2dm0A17 LEU 116 HA -0.55 0.13 0.45 -0.75 4.35 3.63 2dm0A17 LEU 116 HB2 -0.19 -0.07 0.25 -0.04 1.64 1.59 2dm0A17 LEU 116 HB3 -0.18 0.01 0.01 -0.04 1.64 1.44 2dm0A17 LEU 116 HG -0.49 0.12 0.02 -0.04 1.64 1.25 2dm0A17 LEU 116 HD13 -0.21 0.02 0.08 -0.04 0.93 0.77 2dm0A17 LEU 116 HD23 -0.50 -0.02 0.02 -0.04 0.89 0.34 2dm0A17 MET 117 H -0.07 0.05 0.05 -0.55 8.47 7.95 2dm0A17 MET 117 HA -0.03 0.08 0.35 -0.75 4.52 4.18 2dm0A17 MET 117 HB2 -0.02 0.04 -0.13 -0.04 2.15 2.00 2dm0A17 MET 117 HB3 -0.04 0.00 0.07 -0.04 2.03 2.02 2dm0A17 MET 117 HG2 -0.03 -0.11 0.07 -0.04 2.63 2.52 2dm0A17 MET 117 HG3 -0.01 0.09 -0.14 -0.04 2.56 2.46 2dm0A17 MET 117 HE3 -0.03 -0.01 0.02 -0.04 2.10 2.04 2dm0A17 GLY 118 H 0.01 -0.06 -0.32 -0.55 8.43 7.51 2dm0A17 GLY 118 HA2 0.02 -0.07 0.27 -0.51 4.01 3.72 2dm0A17 GLY 118 HA3 0.02 0.17 0.35 -0.51 4.01 4.03 2dm0A17 SER 119 H 0.00 0.54 0.37 -0.55 8.46 8.83 2dm0A17 SER 119 HA -0.00 0.09 0.85 -0.75 4.49 4.67 2dm0A17 SER 119 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 2dm0A17 SER 119 HB3 -0.01 -0.03 -0.11 -0.04 3.93 3.74 2dm0A17 SER 120 H -0.00 0.08 0.11 -0.55 8.46 8.10 2dm0A17 SER 120 HA -0.01 0.14 0.63 -0.75 4.49 4.50 2dm0A17 SER 120 HB2 -0.01 -0.11 0.18 -0.04 3.95 3.97 2dm0A17 SER 120 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 2dm0A17 GLY 121 H -0.01 0.03 0.16 -0.55 8.43 8.08 2dm0A17 GLY 121 HA2 -0.00 0.21 0.51 -0.51 4.01 4.22 2dm0A17 GLY 121 HA3 -0.00 -0.02 0.39 -0.51 4.01 3.86 2dm0A17 PRO 122 HA -0.00 0.18 0.37 -0.51 4.44 4.48 2dm0A17 PRO 122 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 2dm0A17 PRO 122 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 2dm0A17 PRO 122 HG2 -0.00 0.02 -0.03 -0.04 2.03 1.98 2dm0A17 PRO 122 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 2dm0A17 PRO 122 HD2 -0.00 0.05 0.20 -0.04 3.68 3.89 2dm0A17 PRO 122 HD3 -0.00 0.19 0.18 -0.04 3.65 3.97 2dm0A17 SER 123 H -0.00 -0.05 -0.88 -0.55 8.46 6.99 2dm0A17 SER 123 HA -0.00 0.03 0.26 -0.75 4.49 4.02 2dm0A17 SER 123 HB2 -0.00 0.01 -0.02 -0.04 3.95 3.89 2dm0A17 SER 123 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.90 2dm0A17 SER 124 H -0.00 0.16 -0.30 -0.55 8.46 7.78 2dm0A17 SER 124 HA -0.00 0.08 0.73 -0.75 4.49 4.55 2dm0A17 SER 124 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 2dm0A17 SER 124 HB3 -0.00 0.02 -0.06 -0.04 3.93 3.84 2dm0A17 GLY 125 H -0.00 0.14 0.08 -0.55 8.43 8.10 2dm0A17 GLY 125 HA2 -0.00 -0.00 0.19 -0.51 4.01 3.69 2dm0A17 GLY 125 HA3 -0.00 0.17 0.44 -0.51 4.01 4.10