============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 9 1.000 9.585 5.908 -9.637 -99.200 -91.000 TYR 20 0.840 12.017 -5.140 1.073 -99.200 -91.000 TRP 32 1.040 6.116 9.093 0.943 -99.200 -91.000 TRP6 32 1.020 5.770 8.159 3.082 -99.200 -91.000 HIS 36 0.900 0.480 -7.061 -2.894 -99.200 -91.000 TYR 38 0.840 3.255 -11.721 -6.742 -99.200 -91.000 HIS 51 0.900 -8.059 -2.619 -5.719 -99.200 -91.000 PHE 59 1.000 -2.272 8.457 -5.866 -99.200 -91.000 PHE 64 1.000 2.391 2.709 -6.038 -99.200 -91.000 HIS 75 0.900 13.365 -15.480 10.603 -99.200 -91.000 TYR 76 0.840 7.384 -12.872 5.770 -99.200 -91.000 HIS 77 0.900 4.549 -19.122 10.430 -99.200 -91.000 PHE 85 1.000 6.687 -5.333 6.048 -99.200 -91.000 TYR 87 0.840 11.266 -0.143 4.101 -99.200 -91.000 PHE 96 1.000 -0.626 -0.918 5.456 -99.200 -91.000 TRP 114 1.040 -7.686 6.380 4.796 -99.200 -91.000 TRP6 114 1.020 -8.859 5.163 6.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbcA19 GLY 1 HA2 0.04 -0.10 0.19 -0.51 4.01 3.62 2dbcA19 GLY 1 HA3 0.03 0.02 0.08 -0.51 4.01 3.63 2dbcA19 SER 2 H 0.03 0.09 0.05 -0.55 8.46 8.09 2dbcA19 SER 2 HA 0.02 -0.05 0.58 -0.75 4.49 4.29 2dbcA19 SER 2 HB2 0.02 0.00 0.14 -0.04 3.95 4.07 2dbcA19 SER 2 HB3 0.02 0.09 0.03 -0.04 3.93 4.03 2dbcA19 SER 3 H 0.03 0.05 0.23 -0.55 8.46 8.22 2dbcA19 SER 3 HA 0.04 0.04 0.32 -0.75 4.49 4.13 2dbcA19 SER 3 HB2 0.02 -0.04 0.14 -0.04 3.95 4.02 2dbcA19 SER 3 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 2dbcA19 GLY 4 H 0.02 0.15 0.10 -0.55 8.43 8.16 2dbcA19 GLY 4 HA2 0.01 0.09 0.53 -0.51 4.01 4.12 2dbcA19 GLY 4 HA3 0.01 -0.02 0.43 -0.51 4.01 3.92 2dbcA19 SER 5 H 0.00 0.11 0.14 -0.55 8.46 8.16 2dbcA19 SER 5 HA -0.00 0.10 0.45 -0.75 4.49 4.29 2dbcA19 SER 5 HB2 -0.01 0.02 0.13 -0.04 3.95 4.04 2dbcA19 SER 5 HB3 -0.01 0.01 0.13 -0.04 3.93 4.02 2dbcA19 SER 6 H -0.00 0.14 0.13 -0.55 8.46 8.17 2dbcA19 SER 6 HA 0.00 0.14 0.55 -0.75 4.49 4.43 2dbcA19 SER 6 HB2 -0.00 -0.01 0.18 -0.04 3.95 4.08 2dbcA19 SER 6 HB3 0.00 0.03 0.24 -0.04 3.93 4.16 2dbcA19 GLY 7 H -0.01 0.33 -0.86 -0.55 8.43 7.34 2dbcA19 GLY 7 HA2 -0.04 -0.03 0.23 -0.51 4.01 3.67 2dbcA19 GLY 7 HA3 -0.01 0.12 0.40 -0.51 4.01 4.00 2dbcA19 LYS 8 H -0.22 0.02 0.01 -0.55 8.42 7.68 2dbcA19 LYS 8 HA -0.12 0.22 0.84 -0.75 4.32 4.50 2dbcA19 LYS 8 HB2 -0.34 0.00 0.07 -0.04 1.87 1.56 2dbcA19 LYS 8 HB3 -0.27 -0.04 -0.11 -0.04 1.79 1.33 2dbcA19 LYS 8 HG2 -1.02 -0.01 -0.05 -0.04 1.46 0.34 2dbcA19 LYS 8 HG3 -2.61 0.01 -0.16 -0.04 1.46 -1.34 2dbcA19 LYS 8 HD2 -0.30 -0.09 -0.03 -0.04 1.69 1.23 2dbcA19 LYS 8 HD3 -0.50 0.18 0.04 -0.04 1.68 1.36 2dbcA19 LYS 8 HE2 -0.23 -0.04 -0.02 -0.04 2.99 2.67 2dbcA19 LYS 8 HE3 -0.12 -0.00 -0.01 -0.04 2.99 2.82 2dbcA19 PHE 9 H -0.12 -0.16 0.09 -0.55 8.34 7.60 2dbcA19 PHE 9 HA 0.05 0.21 0.93 -0.75 4.62 5.06 2dbcA19 PHE 9 HB2 0.12 0.01 0.29 -0.04 3.15 3.52 2dbcA19 PHE 9 HB3 0.09 0.03 0.09 -0.04 3.06 3.23 2dbcA19 PHE 9 HD2 0.07 0.21 -0.12 -0.04 7.28 7.40 2dbcA19 PHE 9 HE2 0.03 0.03 -0.06 -0.04 7.38 7.34 2dbcA19 PHE 9 HZ 0.02 -0.03 -0.02 -0.04 7.32 7.25 2dbcA19 GLY 10 H 0.26 0.15 0.22 -0.55 8.43 8.52 2dbcA19 GLY 10 HA2 0.10 0.24 0.29 -0.51 4.01 4.13 2dbcA19 GLY 10 HA3 0.08 0.06 0.39 -0.51 4.01 4.02 2dbcA19 GLU 11 H 0.18 0.20 -0.17 -0.55 8.60 8.27 2dbcA19 GLU 11 HA 0.03 0.02 0.33 -0.75 4.29 3.92 2dbcA19 GLU 11 HB2 0.03 -0.07 0.07 -0.04 2.09 2.08 2dbcA19 GLU 11 HB3 0.05 0.28 -0.14 -0.04 1.99 2.14 2dbcA19 GLU 11 HG2 0.07 0.03 -0.18 -0.04 2.34 2.22 2dbcA19 GLU 11 HG3 0.12 -0.08 -0.34 -0.04 2.34 2.00 2dbcA19 LEU 12 H 0.02 0.14 0.13 -0.55 8.37 8.10 2dbcA19 LEU 12 HA 0.07 0.22 0.87 -0.75 4.35 4.76 2dbcA19 LEU 12 HB2 -0.02 -0.01 -0.01 -0.04 1.64 1.56 2dbcA19 LEU 12 HB3 -0.01 -0.03 0.12 -0.04 1.64 1.68 2dbcA19 LEU 12 HG 0.02 0.10 -0.19 -0.04 1.64 1.53 2dbcA19 LEU 12 HD13 0.08 0.01 -0.11 -0.04 0.93 0.87 2dbcA19 LEU 12 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73 2dbcA19 ARG 13 H 0.03 0.41 0.31 -0.55 8.46 8.65 2dbcA19 ARG 13 HA 0.00 0.20 0.93 -0.75 4.34 4.72 2dbcA19 ARG 13 HB2 -0.05 0.09 0.07 -0.04 1.90 1.96 2dbcA19 ARG 13 HB3 -0.03 -0.05 0.08 -0.04 1.80 1.76 2dbcA19 ARG 13 HG2 -0.00 0.07 -0.26 -0.04 1.67 1.43 2dbcA19 ARG 13 HG3 -0.05 0.04 -0.06 -0.04 1.67 1.55 2dbcA19 ARG 13 HD2 -0.00 -0.06 0.13 -0.04 3.22 3.24 2dbcA19 ARG 13 HD3 -0.00 0.02 0.00 -0.04 3.22 3.20 2dbcA19 GLU 14 H 0.00 0.24 0.20 -0.55 8.60 8.49 2dbcA19 GLU 14 HA 0.04 0.13 1.02 -0.75 4.29 4.72 2dbcA19 GLU 14 HB2 0.04 0.02 -0.09 -0.04 2.09 2.01 2dbcA19 GLU 14 HB3 0.02 -0.03 0.08 -0.04 1.99 2.03 2dbcA19 GLU 14 HG2 0.05 0.07 0.05 -0.04 2.34 2.46 2dbcA19 GLU 14 HG3 0.09 0.09 0.15 -0.04 2.34 2.63 2dbcA19 ILE 15 H 0.03 0.32 0.19 -0.55 8.25 8.25 2dbcA19 ILE 15 HA 0.00 0.20 0.87 -0.75 4.18 4.49 2dbcA19 ILE 15 HB -0.01 -0.09 0.02 -0.04 1.89 1.78 2dbcA19 ILE 15 HG12 -0.00 -0.03 -0.17 -0.04 1.49 1.25 2dbcA19 ILE 15 HG13 0.03 -0.01 -0.32 -0.04 1.21 0.87 2dbcA19 ILE 15 HG23 -0.04 0.06 -0.34 -0.04 0.93 0.58 2dbcA19 ILE 15 HD13 -0.06 0.00 -0.22 -0.04 0.88 0.56 2dbcA19 SER 16 H 0.01 0.12 0.12 -0.55 8.46 8.16 2dbcA19 SER 16 HA 0.01 0.22 0.82 -0.75 4.49 4.78 2dbcA19 SER 16 HB2 -0.00 -0.01 0.18 -0.04 3.95 4.08 2dbcA19 SER 16 HB3 0.00 0.11 0.06 -0.04 3.93 4.06 2dbcA19 GLY 17 H -0.01 0.21 0.17 -0.55 8.43 8.26 2dbcA19 GLY 17 HA2 0.00 0.09 0.41 -0.51 4.01 4.00 2dbcA19 GLY 17 HA3 -0.03 0.21 0.47 -0.51 4.01 4.15 2dbcA19 ASN 18 H -0.01 0.19 0.11 -0.55 8.53 8.27 2dbcA19 ASN 18 HA 0.00 0.09 0.34 -0.75 4.76 4.44 2dbcA19 ASN 18 HB2 -0.00 -0.02 0.00 -0.04 2.88 2.82 2dbcA19 ASN 18 HB3 -0.00 0.07 0.06 -0.04 2.79 2.88 2dbcA19 ASN 18 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 2dbcA19 ASN 18 HD22 -0.01 0.05 0.05 -0.04 7.74 7.79 2dbcA19 GLN 19 H 0.02 -0.08 -0.93 -0.55 8.47 6.93 2dbcA19 GLN 19 HA 0.00 0.09 0.41 -0.75 4.36 4.11 2dbcA19 GLN 19 HB2 0.01 0.00 0.03 -0.04 2.15 2.15 2dbcA19 GLN 19 HB3 -0.01 0.07 -0.07 -0.04 2.02 1.96 2dbcA19 GLN 19 HG2 0.00 -0.08 -0.08 -0.04 2.40 2.21 2dbcA19 GLN 19 HG3 -0.00 -0.02 0.01 -0.04 2.39 2.33 2dbcA19 GLN 19 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2dbcA19 GLN 19 HE22 -0.01 0.06 -0.04 -0.04 7.69 7.67 2dbcA19 TYR 20 H 0.10 0.59 0.06 -0.55 8.29 8.49 2dbcA19 TYR 20 HA -0.07 -0.04 0.29 -0.75 4.56 3.98 2dbcA19 TYR 20 HB2 -0.06 -0.03 0.09 -0.04 3.06 3.01 2dbcA19 TYR 20 HB3 -0.07 0.13 0.13 -0.04 2.98 3.13 2dbcA19 TYR 20 HD2 -0.09 0.00 -0.35 -0.04 7.15 6.68 2dbcA19 TYR 20 HE2 -0.10 0.01 -0.13 -0.04 6.85 6.59 2dbcA19 VAL 21 H 0.16 0.26 -0.52 -0.55 8.24 7.59 2dbcA19 VAL 21 HA 0.05 -0.01 0.47 -0.75 4.13 3.89 2dbcA19 VAL 21 HB 0.04 0.07 0.15 -0.04 2.12 2.33 2dbcA19 VAL 21 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 2dbcA19 VAL 21 HG23 0.09 -0.00 -0.02 -0.04 0.95 0.97 2dbcA19 ASN 22 H 0.01 0.24 0.07 -0.55 8.53 8.30 2dbcA19 ASN 22 HA -0.02 0.01 0.31 -0.75 4.76 4.31 2dbcA19 ASN 22 HB2 -0.02 0.00 -0.02 -0.04 2.88 2.81 2dbcA19 ASN 22 HB3 -0.01 0.02 0.10 -0.04 2.79 2.85 2dbcA19 ASN 22 HD21 -0.00 0.02 0.05 -0.04 7.03 7.06 2dbcA19 ASN 22 HD22 0.00 -0.02 0.05 -0.04 7.74 7.73 2dbcA19 GLU 23 H -0.08 0.34 -1.17 -0.55 8.60 7.14 2dbcA19 GLU 23 HA -0.08 0.17 0.61 -0.75 4.29 4.24 2dbcA19 GLU 23 HB2 -0.14 -0.09 -0.11 -0.04 2.09 1.71 2dbcA19 GLU 23 HB3 -0.12 -0.02 -0.15 -0.04 1.99 1.66 2dbcA19 GLU 23 HG2 -0.05 0.01 -0.23 -0.04 2.34 2.04 2dbcA19 GLU 23 HG3 -0.06 -0.13 -0.20 -0.04 2.34 1.92 2dbcA19 VAL 24 H -0.33 0.32 0.11 -0.55 8.24 7.79 2dbcA19 VAL 24 HA -0.30 0.01 0.35 -0.75 4.13 3.43 2dbcA19 VAL 24 HB -1.22 0.03 0.15 -0.04 2.12 1.03 2dbcA19 VAL 24 HG13 -1.06 -0.01 -0.11 -0.04 0.97 -0.26 2dbcA19 VAL 24 HG23 -0.72 -0.06 0.02 -0.04 0.95 0.16 2dbcA19 THR 25 H -0.32 0.22 0.16 -0.55 8.28 7.79 2dbcA19 THR 25 HA 0.07 -0.02 0.39 -0.75 4.39 4.07 2dbcA19 THR 25 HB -0.01 -0.03 0.05 -0.04 4.32 4.29 2dbcA19 THR 25 HG23 0.08 -0.01 -0.09 -0.04 1.22 1.17 2dbcA19 ASN 26 H -0.04 0.50 -0.21 -0.55 8.53 8.23 2dbcA19 ASN 26 HA -0.01 0.06 0.46 -0.75 4.76 4.51 2dbcA19 ASN 26 HB2 -0.02 -0.03 0.08 -0.04 2.88 2.86 2dbcA19 ASN 26 HB3 -0.01 -0.00 0.19 -0.04 2.79 2.92 2dbcA19 ASN 26 HD21 -0.01 -0.06 -0.08 -0.04 7.03 6.84 2dbcA19 ASN 26 HD22 0.00 -0.04 -0.06 -0.04 7.74 7.60 2dbcA19 ALA 27 H -0.04 0.25 -1.25 -0.55 8.40 6.82 2dbcA19 ALA 27 HA -0.04 -0.00 0.39 -0.75 4.34 3.94 2dbcA19 ALA 27 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 2dbcA19 GLU 28 H 0.02 0.03 0.09 -0.55 8.60 8.20 2dbcA19 GLU 28 HA 0.01 -0.02 0.36 -0.75 4.29 3.88 2dbcA19 GLU 28 HB2 0.07 -0.03 0.12 -0.04 2.09 2.20 2dbcA19 GLU 28 HB3 0.06 0.01 0.04 -0.04 1.99 2.05 2dbcA19 GLU 28 HG2 0.03 -0.01 -0.02 -0.04 2.34 2.30 2dbcA19 GLU 28 HG3 0.01 0.23 -0.12 -0.04 2.34 2.42 2dbcA19 LYS 29 H -0.01 0.02 0.15 -0.55 8.42 8.02 2dbcA19 LYS 29 HA -0.04 0.06 0.44 -0.75 4.32 4.02 2dbcA19 LYS 29 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.95 2dbcA19 LYS 29 HB3 -0.02 -0.01 0.08 -0.04 1.79 1.80 2dbcA19 LYS 29 HG2 -0.04 0.03 -0.05 -0.04 1.46 1.36 2dbcA19 LYS 29 HG3 -0.03 -0.00 0.07 -0.04 1.46 1.45 2dbcA19 LYS 29 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2dbcA19 LYS 29 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 2dbcA19 LYS 29 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 2dbcA19 LYS 29 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 2dbcA19 ASP 30 H -0.09 0.09 0.22 -0.55 8.40 8.07 2dbcA19 ASP 30 HA -0.19 0.02 0.35 -0.75 4.63 4.06 2dbcA19 ASP 30 HB2 -0.07 -0.00 0.22 -0.04 2.71 2.82 2dbcA19 ASP 30 HB3 -0.07 -0.07 0.06 -0.04 2.70 2.58 2dbcA19 LEU 31 H -0.16 0.32 -0.08 -0.55 8.37 7.91 2dbcA19 LEU 31 HA -0.03 0.12 0.96 -0.75 4.35 4.65 2dbcA19 LEU 31 HB2 0.02 -0.00 -0.23 -0.04 1.64 1.39 2dbcA19 LEU 31 HB3 -0.01 0.21 -0.05 -0.04 1.64 1.74 2dbcA19 LEU 31 HG 0.11 0.09 -0.18 -0.04 1.64 1.63 2dbcA19 LEU 31 HD13 0.16 0.07 0.11 -0.04 0.93 1.22 2dbcA19 LEU 31 HD23 0.13 -0.06 -0.03 -0.04 0.89 0.89 2dbcA19 TRP 32 H 0.20 0.17 0.19 -0.55 7.97 7.99 2dbcA19 TRP 32 HA 0.01 0.29 0.94 -0.75 4.62 5.11 2dbcA19 TRP 32 HB2 -0.03 -0.00 0.22 -0.04 3.23 3.38 2dbcA19 TRP 32 HB3 -0.05 -0.09 0.05 -0.04 3.23 3.10 2dbcA19 TRP 32 HD1 -0.01 -0.03 0.04 -0.04 7.22 7.17 2dbcA19 TRP 32 HE1 -0.01 -0.05 0.00 -0.04 10.20 10.10 2dbcA19 TRP 32 HE3 0.01 -0.05 -0.19 -0.04 7.59 7.31 2dbcA19 TRP 32 HZ2 -0.01 -0.03 -0.03 -0.04 7.44 7.33 2dbcA19 TRP 32 HZ3 0.01 -0.13 -0.28 -0.04 7.13 6.69 2dbcA19 TRP 32 HH2 -0.01 0.06 -0.13 -0.04 7.19 7.08 2dbcA19 VAL 33 H 0.21 0.72 0.44 -0.55 8.24 9.06 2dbcA19 VAL 33 HA -0.03 0.18 1.04 -0.75 4.13 4.57 2dbcA19 VAL 33 HB 0.02 -0.01 0.26 -0.04 2.12 2.34 2dbcA19 VAL 33 HG13 -0.13 -0.04 -0.21 -0.04 0.97 0.55 2dbcA19 VAL 33 HG23 -0.02 0.03 -0.28 -0.04 0.95 0.65 2dbcA19 VAL 34 H -0.18 0.78 0.19 -0.55 8.24 8.49 2dbcA19 VAL 34 HA 0.13 0.13 0.95 -0.75 4.13 4.58 2dbcA19 VAL 34 HB -0.15 0.08 0.16 -0.04 2.12 2.17 2dbcA19 VAL 34 HG13 0.10 -0.00 -0.21 -0.04 0.97 0.82 2dbcA19 VAL 34 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.75 2dbcA19 ILE 35 H 0.16 0.53 0.24 -0.55 8.25 8.62 2dbcA19 ILE 35 HA 0.12 0.34 0.96 -0.75 4.18 4.85 2dbcA19 ILE 35 HB -0.04 0.01 0.02 -0.04 1.89 1.84 2dbcA19 ILE 35 HG12 0.24 -0.11 -0.21 -0.04 1.49 1.36 2dbcA19 ILE 35 HG13 0.13 0.26 0.10 -0.04 1.21 1.65 2dbcA19 ILE 35 HG23 0.31 -0.06 0.13 -0.04 0.93 1.27 2dbcA19 ILE 35 HD13 0.12 -0.03 -0.13 -0.04 0.88 0.80 2dbcA19 HIS 36 H 0.20 0.53 0.41 -0.55 8.41 9.01 2dbcA19 HIS 36 HA 0.10 0.24 1.07 -0.75 4.63 5.28 2dbcA19 HIS 36 HB2 0.07 0.06 -0.13 -0.04 3.26 3.22 2dbcA19 HIS 36 HB3 0.08 0.01 0.06 -0.04 3.20 3.30 2dbcA19 HIS 36 HD2 0.05 -0.03 -0.01 -0.04 6.97 6.94 2dbcA19 HIS 36 HE1 -0.02 0.13 0.01 -0.04 7.75 7.84 2dbcA19 LEU 37 H 0.09 0.53 0.34 -0.55 8.37 8.78 2dbcA19 LEU 37 HA -0.03 0.40 1.01 -0.75 4.35 4.98 2dbcA19 LEU 37 HB2 0.04 -0.12 0.17 -0.04 1.64 1.70 2dbcA19 LEU 37 HB3 -0.05 -0.09 0.11 -0.04 1.64 1.57 2dbcA19 LEU 37 HG 0.14 0.05 -0.07 -0.04 1.64 1.72 2dbcA19 LEU 37 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.91 2dbcA19 LEU 37 HD23 -0.00 0.06 -0.16 -0.04 0.89 0.74 2dbcA19 TYR 38 H -0.20 0.45 0.34 -0.55 8.29 8.33 2dbcA19 TYR 38 HA -0.10 0.02 0.84 -0.75 4.56 4.56 2dbcA19 TYR 38 HB2 -0.06 -0.13 0.06 -0.04 3.06 2.89 2dbcA19 TYR 38 HB3 -0.30 0.16 -0.19 -0.04 2.98 2.62 2dbcA19 TYR 38 HD2 -0.11 -0.04 -0.09 -0.04 7.15 6.87 2dbcA19 TYR 38 HE2 -0.03 0.05 -0.18 -0.04 6.85 6.65 2dbcA19 ARG 39 H 0.04 0.08 0.17 -0.55 8.46 8.20 2dbcA19 ARG 39 HA -0.15 0.28 0.88 -0.75 4.34 4.60 2dbcA19 ARG 39 HB2 -0.02 0.15 0.19 -0.04 1.90 2.18 2dbcA19 ARG 39 HB3 -0.04 0.05 0.03 -0.04 1.80 1.80 2dbcA19 ARG 39 HG2 0.02 -0.08 0.10 -0.04 1.67 1.68 2dbcA19 ARG 39 HG3 0.02 -0.24 0.03 -0.04 1.67 1.45 2dbcA19 ARG 39 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 2dbcA19 ARG 39 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.18 2dbcA19 SER 40 H 0.18 0.07 -0.25 -0.55 8.46 7.91 2dbcA19 SER 40 HA 0.14 0.04 0.23 -0.75 4.49 4.15 2dbcA19 SER 40 HB2 0.04 0.08 -0.32 -0.04 3.95 3.71 2dbcA19 SER 40 HB3 0.06 0.07 0.16 -0.04 3.93 4.18 2dbcA19 SER 41 H 0.05 -0.41 -0.82 -0.55 8.46 6.72 2dbcA19 SER 41 HA 0.02 0.27 0.88 -0.75 4.49 4.91 2dbcA19 SER 41 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 2dbcA19 SER 41 HB3 0.01 0.27 -0.03 -0.04 3.93 4.13 2dbcA19 VAL 42 H 0.05 -0.25 0.04 -0.55 8.24 7.52 2dbcA19 VAL 42 HA 0.03 0.28 0.63 -0.75 4.13 4.32 2dbcA19 VAL 42 HB 0.07 -0.23 0.11 -0.04 2.12 2.03 2dbcA19 VAL 42 HG13 0.04 0.00 0.02 -0.04 0.97 0.99 2dbcA19 VAL 42 HG23 0.04 0.00 0.01 -0.04 0.95 0.96 2dbcA19 PRO 43 HA 0.02 0.16 0.37 -0.51 4.44 4.48 2dbcA19 PRO 43 HB2 0.01 0.06 0.07 -0.04 2.28 2.38 2dbcA19 PRO 43 HB3 0.01 0.11 0.13 -0.04 2.02 2.23 2dbcA19 PRO 43 HG2 0.02 -0.03 0.06 -0.04 2.03 2.04 2dbcA19 PRO 43 HG3 0.02 0.11 0.10 -0.04 2.03 2.22 2dbcA19 PRO 43 HD2 0.03 0.01 0.26 -0.04 3.68 3.94 2dbcA19 PRO 43 HD3 0.02 0.32 0.27 -0.04 3.65 4.22 2dbcA19 MET 44 H 0.04 -0.01 -0.45 -0.55 8.47 7.50 2dbcA19 MET 44 HA 0.01 0.26 0.67 -0.75 4.52 4.71 2dbcA19 MET 44 HB2 0.05 -0.08 0.11 -0.04 2.15 2.19 2dbcA19 MET 44 HB3 0.05 0.09 -0.07 -0.04 2.03 2.06 2dbcA19 MET 44 HG2 0.02 0.12 -0.14 -0.04 2.63 2.59 2dbcA19 MET 44 HG3 0.03 -0.06 -0.06 -0.04 2.56 2.43 2dbcA19 MET 44 HE3 0.01 0.15 -0.10 -0.04 2.10 2.12 2dbcA19 CYS 45 H 0.10 0.04 -0.01 -0.55 8.50 8.07 2dbcA19 CYS 45 HA 0.33 0.11 0.29 -0.75 4.58 4.55 2dbcA19 CYS 45 HB2 0.18 0.08 0.13 -0.04 2.97 3.31 2dbcA19 CYS 45 HB3 0.15 -0.09 0.22 -0.04 2.97 3.22 2dbcA19 LEU 46 H 0.03 0.03 -1.14 -0.55 8.37 6.75 2dbcA19 LEU 46 HA -0.03 0.06 0.41 -0.75 4.35 4.04 2dbcA19 LEU 46 HB2 -0.01 0.12 0.01 -0.04 1.64 1.72 2dbcA19 LEU 46 HB3 -0.03 0.04 -0.04 -0.04 1.64 1.57 2dbcA19 LEU 46 HG 0.02 -0.01 -0.11 -0.04 1.64 1.50 2dbcA19 LEU 46 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 2dbcA19 LEU 46 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.78 2dbcA19 VAL 47 H -0.05 0.28 0.08 -0.55 8.24 8.00 2dbcA19 VAL 47 HA -0.20 0.02 0.39 -0.75 4.13 3.59 2dbcA19 VAL 47 HB -0.07 0.04 0.17 -0.04 2.12 2.22 2dbcA19 VAL 47 HG13 -0.04 0.03 0.11 -0.04 0.97 1.03 2dbcA19 VAL 47 HG23 -0.19 0.01 -0.03 -0.04 0.95 0.71 2dbcA19 VAL 48 H -0.10 0.54 -0.34 -0.55 8.24 7.78 2dbcA19 VAL 48 HA -0.16 0.05 0.31 -0.75 4.13 3.58 2dbcA19 VAL 48 HB -0.20 0.01 -0.09 -0.04 2.12 1.80 2dbcA19 VAL 48 HG13 -0.79 -0.01 -0.14 -0.04 0.97 -0.01 2dbcA19 VAL 48 HG23 -0.10 -0.01 -0.20 -0.04 0.95 0.60 2dbcA19 ASN 49 H -0.06 0.44 -0.31 -0.55 8.53 8.06 2dbcA19 ASN 49 HA -0.02 -0.01 0.36 -0.75 4.76 4.34 2dbcA19 ASN 49 HB2 -0.08 0.22 0.27 -0.04 2.88 3.26 2dbcA19 ASN 49 HB3 -0.10 -0.04 -0.03 -0.04 2.79 2.57 2dbcA19 ASN 49 HD21 -0.40 -0.19 -0.05 -0.04 7.03 6.35 2dbcA19 ASN 49 HD22 -0.06 0.22 -0.02 -0.04 7.74 7.83 2dbcA19 GLN 50 H -0.17 0.43 -0.23 -0.55 8.47 7.96 2dbcA19 GLN 50 HA -0.09 0.02 0.37 -0.75 4.36 3.91 2dbcA19 GLN 50 HB2 -0.32 0.15 0.13 -0.04 2.15 2.07 2dbcA19 GLN 50 HB3 -0.09 -0.04 0.02 -0.04 2.02 1.87 2dbcA19 GLN 50 HG2 -0.09 -0.04 0.01 -0.04 2.40 2.24 2dbcA19 GLN 50 HG3 -0.14 0.14 0.02 -0.04 2.39 2.36 2dbcA19 GLN 50 HE21 -0.09 -0.02 -0.08 -0.04 6.97 6.74 2dbcA19 GLN 50 HE22 -0.05 -0.01 -0.02 -0.04 7.69 7.57 2dbcA19 HIS 51 H -0.34 0.42 -0.19 -0.55 8.41 7.75 2dbcA19 HIS 51 HA -0.06 0.01 0.40 -0.75 4.63 4.23 2dbcA19 HIS 51 HB2 -0.08 0.12 0.10 -0.04 3.26 3.36 2dbcA19 HIS 51 HB3 -0.06 -0.02 0.03 -0.04 3.20 3.11 2dbcA19 HIS 51 HD2 -0.05 -0.02 -0.23 -0.04 6.97 6.62 2dbcA19 HIS 51 HE1 -0.02 -0.04 0.04 -0.04 7.75 7.69 2dbcA19 LEU 52 H -0.04 0.61 -0.14 -0.55 8.37 8.25 2dbcA19 LEU 52 HA -0.18 0.01 0.30 -0.75 4.35 3.73 2dbcA19 LEU 52 HB2 -0.05 0.21 0.20 -0.04 1.64 1.95 2dbcA19 LEU 52 HB3 -0.05 -0.02 -0.07 -0.04 1.64 1.45 2dbcA19 LEU 52 HG -0.06 0.05 -0.04 -0.04 1.64 1.54 2dbcA19 LEU 52 HD13 0.14 -0.03 -0.11 -0.04 0.93 0.88 2dbcA19 LEU 52 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.89 2dbcA19 SER 53 H -0.08 0.55 -0.17 -0.55 8.46 8.21 2dbcA19 SER 53 HA -0.09 -0.03 0.33 -0.75 4.49 3.95 2dbcA19 SER 53 HB2 -0.05 -0.05 0.08 -0.04 3.95 3.89 2dbcA19 SER 53 HB3 -0.06 0.07 0.13 -0.04 3.93 4.03 2dbcA19 VAL 54 H -0.07 0.37 -0.42 -0.55 8.24 7.57 2dbcA19 VAL 54 HA -0.09 0.05 0.55 -0.75 4.13 3.88 2dbcA19 VAL 54 HB -0.04 0.12 0.17 -0.04 2.12 2.33 2dbcA19 VAL 54 HG13 -0.08 -0.02 -0.07 -0.04 0.97 0.75 2dbcA19 VAL 54 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 2dbcA19 LEU 55 H -0.18 0.66 0.05 -0.55 8.37 8.35 2dbcA19 LEU 55 HA -0.14 -0.00 0.44 -0.75 4.35 3.89 2dbcA19 LEU 55 HB2 -0.40 0.05 0.09 -0.04 1.64 1.34 2dbcA19 LEU 55 HB3 -0.30 0.02 -0.05 -0.04 1.64 1.27 2dbcA19 LEU 55 HG -0.02 0.01 -0.09 -0.04 1.64 1.50 2dbcA19 LEU 55 HD13 0.05 -0.03 -0.20 -0.04 0.93 0.71 2dbcA19 LEU 55 HD23 0.28 -0.01 -0.04 -0.04 0.89 1.08 2dbcA19 ALA 56 H -0.42 0.64 -0.25 -0.55 8.40 7.83 2dbcA19 ALA 56 HA -0.27 0.19 0.35 -0.75 4.34 3.86 2dbcA19 ALA 56 HB3 -0.11 -0.01 -0.17 -0.04 1.41 1.08 2dbcA19 ARG 57 H -0.12 0.31 -0.26 -0.55 8.46 7.83 2dbcA19 ARG 57 HA -0.00 0.03 0.35 -0.75 4.34 3.97 2dbcA19 ARG 57 HB2 -0.05 -0.02 0.02 -0.04 1.90 1.81 2dbcA19 ARG 57 HB3 -0.04 0.01 0.03 -0.04 1.80 1.75 2dbcA19 ARG 57 HG2 -0.07 -0.07 0.06 -0.04 1.67 1.56 2dbcA19 ARG 57 HG3 -0.11 0.09 0.18 -0.04 1.67 1.79 2dbcA19 ARG 57 HD2 -0.11 -0.06 0.02 -0.04 3.22 3.04 2dbcA19 ARG 57 HD3 -0.13 0.10 -0.53 -0.04 3.22 2.62 2dbcA19 LYS 58 H -0.20 0.30 -0.38 -0.55 8.42 7.60 2dbcA19 LYS 58 HA -0.28 0.02 0.48 -0.75 4.32 3.77 2dbcA19 LYS 58 HB2 -0.35 0.13 0.12 -0.04 1.87 1.72 2dbcA19 LYS 58 HB3 -0.80 -0.00 0.12 -0.04 1.79 1.07 2dbcA19 LYS 58 HG2 -1.73 0.00 -0.11 -0.04 1.46 -0.42 2dbcA19 LYS 58 HG3 -0.48 -0.02 0.06 -0.04 1.46 0.98 2dbcA19 LYS 58 HD2 -0.23 -0.04 -0.02 -0.04 1.69 1.35 2dbcA19 LYS 58 HD3 -0.24 -0.01 -0.03 -0.04 1.68 1.35 2dbcA19 LYS 58 HE2 -0.24 0.05 -0.07 -0.04 2.99 2.69 2dbcA19 LYS 58 HE3 -0.06 0.01 -0.05 -0.04 2.99 2.85 2dbcA19 PHE 59 H -0.08 0.60 -0.18 -0.55 8.34 8.13 2dbcA19 PHE 59 HA 0.08 0.16 0.97 -0.75 4.62 5.08 2dbcA19 PHE 59 HB2 0.31 0.09 0.20 -0.04 3.15 3.72 2dbcA19 PHE 59 HB3 0.13 -0.09 0.10 -0.04 3.06 3.16 2dbcA19 PHE 59 HD2 0.09 0.06 0.02 -0.04 7.28 7.41 2dbcA19 PHE 59 HE2 0.02 0.00 -0.02 -0.04 7.38 7.34 2dbcA19 PHE 59 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 2dbcA19 PRO 60 HA 0.24 0.07 0.58 -0.51 4.44 4.82 2dbcA19 PRO 60 HB2 -0.01 -0.45 0.15 -0.04 2.28 1.92 2dbcA19 PRO 60 HB3 0.07 0.17 0.13 -0.04 2.02 2.35 2dbcA19 PRO 60 HG2 0.05 -0.06 0.13 -0.04 2.03 2.11 2dbcA19 PRO 60 HG3 0.04 0.16 -0.02 -0.04 2.03 2.16 2dbcA19 PRO 60 HD2 0.15 0.10 0.24 -0.04 3.68 4.13 2dbcA19 PRO 60 HD3 0.06 0.37 -0.20 -0.04 3.65 3.84 2dbcA19 GLU 61 H 0.13 0.16 -0.05 -0.55 8.60 8.29 2dbcA19 GLU 61 HA -0.05 -0.02 0.38 -0.75 4.29 3.85 2dbcA19 GLU 61 HB2 0.12 0.03 0.08 -0.04 2.09 2.27 2dbcA19 GLU 61 HB3 0.09 0.06 0.05 -0.04 1.99 2.15 2dbcA19 GLU 61 HG2 0.01 -0.08 0.05 -0.04 2.34 2.28 2dbcA19 GLU 61 HG3 0.08 0.00 0.08 -0.04 2.34 2.47 2dbcA19 THR 62 H 0.22 0.02 -0.34 -0.55 8.28 7.63 2dbcA19 THR 62 HA 0.13 0.10 0.66 -0.75 4.39 4.53 2dbcA19 THR 62 HB 0.10 0.05 0.05 -0.04 4.32 4.48 2dbcA19 THR 62 HG23 -0.48 -0.02 -0.19 -0.04 1.22 0.49 2dbcA19 LYS 63 H 0.06 0.75 0.45 -0.55 8.42 9.13 2dbcA19 LYS 63 HA 0.06 0.08 0.58 -0.75 4.32 4.28 2dbcA19 LYS 63 HB2 0.11 0.11 0.16 -0.04 1.87 2.20 2dbcA19 LYS 63 HB3 -0.08 -0.14 0.16 -0.04 1.79 1.69 2dbcA19 LYS 63 HG2 -0.21 -0.09 -0.17 -0.04 1.46 0.94 2dbcA19 LYS 63 HG3 -0.67 0.03 0.04 -0.04 1.46 0.82 2dbcA19 LYS 63 HD2 -0.25 0.03 -0.03 -0.04 1.69 1.39 2dbcA19 LYS 63 HD3 -0.10 0.03 -0.09 -0.04 1.68 1.48 2dbcA19 LYS 63 HE2 -0.30 -0.00 -0.10 -0.04 2.99 2.54 2dbcA19 LYS 63 HE3 -0.16 0.02 -0.10 -0.04 2.99 2.71 2dbcA19 PHE 64 H 0.04 0.21 0.20 -0.55 8.34 8.24 2dbcA19 PHE 64 HA 0.04 0.30 0.98 -0.75 4.62 5.18 2dbcA19 PHE 64 HB2 0.04 0.01 0.14 -0.04 3.15 3.30 2dbcA19 PHE 64 HB3 0.04 -0.08 -0.02 -0.04 3.06 2.96 2dbcA19 PHE 64 HD2 0.10 -0.00 -0.01 -0.04 7.28 7.33 2dbcA19 PHE 64 HE2 0.14 0.17 -0.03 -0.04 7.38 7.61 2dbcA19 PHE 64 HZ 0.19 -0.07 -0.13 -0.04 7.32 7.27 2dbcA19 VAL 65 H 0.11 0.46 0.17 -0.55 8.24 8.42 2dbcA19 VAL 65 HA 0.06 0.30 0.84 -0.75 4.13 4.57 2dbcA19 VAL 65 HB -0.00 -0.07 -0.12 -0.04 2.12 1.89 2dbcA19 VAL 65 HG13 -0.07 -0.01 -0.40 -0.04 0.97 0.45 2dbcA19 VAL 65 HG23 -0.05 -0.02 -0.15 -0.04 0.95 0.69 2dbcA19 LYS 66 H 0.07 0.41 0.32 -0.55 8.42 8.67 2dbcA19 LYS 66 HA 0.13 0.20 1.17 -0.75 4.32 5.07 2dbcA19 LYS 66 HB2 0.11 0.05 0.13 -0.04 1.87 2.12 2dbcA19 LYS 66 HB3 0.08 -0.01 0.02 -0.04 1.79 1.84 2dbcA19 LYS 66 HG2 0.20 -0.06 -0.06 -0.04 1.46 1.50 2dbcA19 LYS 66 HG3 -0.11 -0.03 -0.02 -0.04 1.46 1.26 2dbcA19 LYS 66 HD2 0.04 -0.01 0.07 -0.04 1.69 1.75 2dbcA19 LYS 66 HD3 0.06 0.04 0.32 -0.04 1.68 2.06 2dbcA19 LYS 66 HE2 -0.05 -0.03 -0.06 -0.04 2.99 2.81 2dbcA19 LYS 66 HE3 0.01 0.07 -0.20 -0.04 2.99 2.82 2dbcA19 ALA 67 H 0.12 0.42 0.27 -0.55 8.40 8.66 2dbcA19 ALA 67 HA 0.06 0.22 0.94 -0.75 4.34 4.81 2dbcA19 ALA 67 HB3 0.05 -0.01 -0.11 -0.04 1.41 1.31 2dbcA19 ILE 68 H -0.11 0.21 0.20 -0.55 8.25 8.00 2dbcA19 ILE 68 HA -0.44 0.19 0.91 -0.75 4.18 4.09 2dbcA19 ILE 68 HB -0.18 -0.04 0.19 -0.04 1.89 1.82 2dbcA19 ILE 68 HG12 -1.09 0.13 0.04 -0.04 1.49 0.54 2dbcA19 ILE 68 HG13 -0.39 -0.03 -0.01 -0.04 1.21 0.74 2dbcA19 ILE 68 HG23 -0.22 0.01 -0.10 -0.04 0.93 0.58 2dbcA19 ILE 68 HD13 -0.13 0.01 -0.00 -0.04 0.88 0.72 2dbcA19 VAL 69 H -0.19 0.21 0.09 -0.55 8.24 7.80 2dbcA19 VAL 69 HA -0.18 0.05 0.44 -0.75 4.13 3.68 2dbcA19 VAL 69 HB -0.08 0.03 0.14 -0.04 2.12 2.17 2dbcA19 VAL 69 HG13 -0.31 0.02 0.03 -0.04 0.97 0.67 2dbcA19 VAL 69 HG23 -0.13 -0.00 -0.04 -0.04 0.95 0.74 2dbcA19 ASN 70 H -0.11 0.57 -0.29 -0.55 8.53 8.14 2dbcA19 ASN 70 HA -0.05 0.27 0.90 -0.75 4.76 5.12 2dbcA19 ASN 70 HB2 -0.05 0.07 0.00 -0.04 2.88 2.86 2dbcA19 ASN 70 HB3 -0.08 -0.01 -0.07 -0.04 2.79 2.59 2dbcA19 ASN 70 HD21 -0.04 0.05 -0.04 -0.04 7.03 6.96 2dbcA19 ASN 70 HD22 -0.05 -0.00 0.03 -0.04 7.74 7.68 2dbcA19 SER 71 H -0.07 0.12 0.10 -0.55 8.46 8.07 2dbcA19 SER 71 HA -0.04 0.29 0.85 -0.75 4.49 4.84 2dbcA19 SER 71 HB2 -0.03 0.05 -0.04 -0.04 3.95 3.89 2dbcA19 SER 71 HB3 -0.04 -0.06 0.22 -0.04 3.93 4.00 2dbcA19 CYS 72 H -0.09 0.13 -0.18 -0.55 8.50 7.82 2dbcA19 CYS 72 HA -0.09 0.14 0.97 -0.75 4.58 4.86 2dbcA19 CYS 72 HB2 -0.20 0.05 -0.02 -0.04 2.97 2.76 2dbcA19 CYS 72 HB3 -0.13 0.00 -0.06 -0.04 2.97 2.75 2dbcA19 ILE 73 H -0.11 0.11 0.08 -0.55 8.25 7.78 2dbcA19 ILE 73 HA -0.01 0.23 0.69 -0.75 4.18 4.33 2dbcA19 ILE 73 HB -0.12 0.12 -0.20 -0.04 1.89 1.64 2dbcA19 ILE 73 HG12 0.26 -0.19 -0.07 -0.04 1.49 1.44 2dbcA19 ILE 73 HG13 0.07 0.06 0.08 -0.04 1.21 1.38 2dbcA19 ILE 73 HG23 -0.15 -0.06 -0.07 -0.04 0.93 0.61 2dbcA19 ILE 73 HD13 -0.04 0.03 -0.06 -0.04 0.88 0.78 2dbcA19 GLU 74 H 0.17 0.21 0.03 -0.55 8.60 8.47 2dbcA19 GLU 74 HA 0.06 0.27 0.82 -0.75 4.29 4.68 2dbcA19 GLU 74 HB2 0.07 -0.01 0.10 -0.04 2.09 2.20 2dbcA19 GLU 74 HB3 -0.01 0.06 0.21 -0.04 1.99 2.20 2dbcA19 GLU 74 HG2 0.01 0.06 0.00 -0.04 2.34 2.37 2dbcA19 GLU 74 HG3 0.02 -0.04 -0.24 -0.04 2.34 2.04 2dbcA19 HIS 75 H 0.28 -0.05 -0.41 -0.55 8.41 7.69 2dbcA19 HIS 75 HA 0.08 0.27 0.86 -0.75 4.63 5.09 2dbcA19 HIS 75 HB2 0.19 -0.09 -0.02 -0.04 3.26 3.31 2dbcA19 HIS 75 HB3 0.10 0.03 -0.06 -0.04 3.20 3.23 2dbcA19 HIS 75 HD2 0.04 -0.26 -0.33 -0.04 6.97 6.38 2dbcA19 HIS 75 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 2dbcA19 TYR 76 H 0.52 -0.09 -0.03 -0.55 8.29 8.14 2dbcA19 TYR 76 HA 0.10 0.01 0.36 -0.75 4.56 4.27 2dbcA19 TYR 76 HB2 0.04 0.04 0.12 -0.04 3.06 3.21 2dbcA19 TYR 76 HB3 0.01 0.01 -0.07 -0.04 2.98 2.89 2dbcA19 TYR 76 HD2 0.05 -0.10 -0.06 -0.04 7.15 7.00 2dbcA19 TYR 76 HE2 0.06 0.02 -0.11 -0.04 6.85 6.78 2dbcA19 HIS 77 H 0.09 0.09 0.25 -0.55 8.41 8.30 2dbcA19 HIS 77 HA 0.04 0.21 0.82 -0.75 4.63 4.95 2dbcA19 HIS 77 HB2 0.01 -0.01 0.02 -0.04 3.26 3.24 2dbcA19 HIS 77 HB3 0.01 0.11 0.04 -0.04 3.20 3.32 2dbcA19 HIS 77 HD2 -0.00 -0.02 -0.09 -0.04 6.97 6.82 2dbcA19 HIS 77 HE1 -0.03 0.02 0.04 -0.04 7.75 7.73 2dbcA19 ASP 78 H -1.34 0.23 0.19 -0.55 8.40 6.93 2dbcA19 ASP 78 HA -0.14 0.03 0.39 -0.75 4.63 4.16 2dbcA19 ASP 78 HB2 -0.02 0.25 -0.20 -0.04 2.71 2.70 2dbcA19 ASP 78 HB3 -0.08 0.03 -0.10 -0.04 2.70 2.51 2dbcA19 ASN 79 H -0.09 0.16 0.15 -0.55 8.53 8.21 2dbcA19 ASN 79 HA -0.04 0.02 0.36 -0.75 4.76 4.34 2dbcA19 ASN 79 HB2 -0.03 -0.00 0.02 -0.04 2.88 2.82 2dbcA19 ASN 79 HB3 -0.07 0.16 -0.02 -0.04 2.79 2.81 2dbcA19 ASN 79 HD21 0.00 0.05 0.10 -0.04 7.03 7.14 2dbcA19 ASN 79 HD22 0.00 -0.01 0.07 -0.04 7.74 7.76 2dbcA19 CYS 80 H -0.07 -0.14 -0.18 -0.55 8.50 7.56 2dbcA19 CYS 80 HA -0.08 0.27 0.87 -0.75 4.58 4.88 2dbcA19 CYS 80 HB2 -0.23 0.01 -0.09 -0.04 2.97 2.61 2dbcA19 CYS 80 HB3 -0.29 0.13 -0.13 -0.04 2.97 2.64 2dbcA19 LEU 81 H 0.02 -0.09 0.06 -0.55 8.37 7.81 2dbcA19 LEU 81 HA 0.09 0.15 0.28 -0.75 4.35 4.11 2dbcA19 LEU 81 HB2 0.05 -0.03 0.07 -0.04 1.64 1.69 2dbcA19 LEU 81 HB3 0.07 -0.03 0.05 -0.04 1.64 1.69 2dbcA19 LEU 81 HG 0.16 0.02 -0.12 -0.04 1.64 1.66 2dbcA19 LEU 81 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 2dbcA19 LEU 81 HD23 0.09 -0.02 -0.11 -0.04 0.89 0.80 2dbcA19 PRO 82 HA 0.11 0.04 0.39 -0.51 4.44 4.48 2dbcA19 PRO 82 HB2 0.18 0.17 -0.06 -0.04 2.28 2.53 2dbcA19 PRO 82 HB3 0.22 -0.08 0.12 -0.04 2.02 2.24 2dbcA19 PRO 82 HG2 0.06 0.16 -0.11 -0.04 2.03 2.10 2dbcA19 PRO 82 HG3 0.07 -0.02 -0.01 -0.04 2.03 2.03 2dbcA19 PRO 82 HD2 0.05 0.04 0.15 -0.04 3.68 3.88 2dbcA19 PRO 82 HD3 0.06 -0.07 0.20 -0.04 3.65 3.80 2dbcA19 THR 83 H 0.14 0.20 0.21 -0.55 8.28 8.29 2dbcA19 THR 83 HA -0.00 0.54 1.06 -0.75 4.39 5.24 2dbcA19 THR 83 HB 0.15 -0.14 0.07 -0.04 4.32 4.36 2dbcA19 THR 83 HG23 -0.17 0.01 -0.23 -0.04 1.22 0.80 2dbcA19 ILE 84 H -0.06 0.57 0.28 -0.55 8.25 8.49 2dbcA19 ILE 84 HA 0.11 0.35 1.17 -0.75 4.18 5.04 2dbcA19 ILE 84 HB -0.05 -0.03 0.11 -0.04 1.89 1.87 2dbcA19 ILE 84 HG12 0.06 0.04 -0.06 -0.04 1.49 1.49 2dbcA19 ILE 84 HG13 0.04 -0.16 -0.33 -0.04 1.21 0.72 2dbcA19 ILE 84 HG23 -0.02 0.05 -0.20 -0.04 0.93 0.72 2dbcA19 ILE 84 HD13 -0.30 0.01 -0.11 -0.04 0.88 0.43 2dbcA19 PHE 85 H 0.28 0.45 0.23 -0.55 8.34 8.74 2dbcA19 PHE 85 HA 0.29 0.22 1.10 -0.75 4.62 5.48 2dbcA19 PHE 85 HB2 0.35 -0.05 0.08 -0.04 3.15 3.50 2dbcA19 PHE 85 HB3 0.52 0.06 -0.07 -0.04 3.06 3.54 2dbcA19 PHE 85 HD2 0.21 0.03 -0.08 -0.04 7.28 7.40 2dbcA19 PHE 85 HE2 0.16 -0.02 -0.10 -0.04 7.38 7.38 2dbcA19 PHE 85 HZ 0.14 -0.00 -0.11 -0.04 7.32 7.31 2dbcA19 VAL 86 H 0.41 0.55 0.27 -0.55 8.24 8.92 2dbcA19 VAL 86 HA 0.32 0.32 1.01 -0.75 4.13 5.03 2dbcA19 VAL 86 HB 0.32 -0.14 0.15 -0.04 2.12 2.40 2dbcA19 VAL 86 HG13 0.44 -0.00 -0.20 -0.04 0.97 1.17 2dbcA19 VAL 86 HG23 0.25 0.02 -0.07 -0.04 0.95 1.11 2dbcA19 TYR 87 H 0.35 0.68 0.43 -0.55 8.29 9.20 2dbcA19 TYR 87 HA 0.03 0.33 1.18 -0.75 4.56 5.35 2dbcA19 TYR 87 HB2 -0.03 0.03 0.19 -0.04 3.06 3.22 2dbcA19 TYR 87 HB3 -0.06 0.08 0.04 -0.04 2.98 2.99 2dbcA19 TYR 87 HD2 0.04 -0.01 -0.48 -0.04 7.15 6.66 2dbcA19 TYR 87 HE2 0.08 -0.04 -0.24 -0.04 6.85 6.61 2dbcA19 LYS 88 H -0.19 0.02 0.23 -0.55 8.42 7.93 2dbcA19 LYS 88 HA -0.70 0.46 0.99 -0.75 4.32 4.32 2dbcA19 LYS 88 HB2 -2.43 0.06 -0.11 -0.04 1.87 -0.65 2dbcA19 LYS 88 HB3 -0.60 -0.13 0.09 -0.04 1.79 1.11 2dbcA19 LYS 88 HG2 -0.79 0.03 -0.08 -0.04 1.46 0.58 2dbcA19 LYS 88 HG3 -0.55 -0.03 -0.35 -0.04 1.46 0.49 2dbcA19 LYS 88 HD2 -0.88 -0.04 -0.24 -0.04 1.69 0.49 2dbcA19 LYS 88 HD3 -3.14 0.04 -0.17 -0.04 1.68 -1.63 2dbcA19 LYS 88 HE2 -0.32 0.09 -0.11 -0.04 2.99 2.61 2dbcA19 LYS 88 HE3 -0.28 -0.00 -0.07 -0.04 2.99 2.59 2dbcA19 ASN 89 H -0.25 0.01 0.14 -0.55 8.53 7.88 2dbcA19 ASN 89 HA -0.14 0.28 0.97 -0.75 4.76 5.11 2dbcA19 ASN 89 HB2 -0.18 0.01 0.01 -0.04 2.88 2.67 2dbcA19 ASN 89 HB3 -0.12 -0.02 0.19 -0.04 2.79 2.80 2dbcA19 ASN 89 HD21 -0.14 0.02 0.02 -0.04 7.03 6.89 2dbcA19 ASN 89 HD22 -0.08 -0.01 0.06 -0.04 7.74 7.67 2dbcA19 GLY 90 H -0.03 0.25 -0.16 -0.55 8.43 7.94 2dbcA19 GLY 90 HA2 0.13 0.21 0.38 -0.51 4.01 4.22 2dbcA19 GLY 90 HA3 0.01 0.10 0.54 -0.51 4.01 4.15 2dbcA19 GLN 91 H -0.19 -0.12 -0.10 -0.55 8.47 7.52 2dbcA19 GLN 91 HA -0.26 0.22 0.79 -0.75 4.36 4.36 2dbcA19 GLN 91 HB2 -0.15 -0.06 -0.12 -0.04 2.15 1.78 2dbcA19 GLN 91 HB3 -0.14 -0.04 0.05 -0.04 2.02 1.85 2dbcA19 GLN 91 HG2 -0.08 0.04 -0.08 -0.04 2.40 2.24 2dbcA19 GLN 91 HG3 -0.09 0.11 -0.58 -0.04 2.39 1.80 2dbcA19 GLN 91 HE21 -0.06 -0.02 -0.02 -0.04 6.97 6.83 2dbcA19 GLN 91 HE22 -0.04 -0.00 -0.02 -0.04 7.69 7.58 2dbcA19 ILE 92 H -0.24 0.17 0.06 -0.55 8.25 7.69 2dbcA19 ILE 92 HA -0.37 0.39 0.85 -0.75 4.18 4.29 2dbcA19 ILE 92 HB -0.07 0.00 0.17 -0.04 1.89 1.95 2dbcA19 ILE 92 HG12 -0.19 0.05 -0.13 -0.04 1.49 1.18 2dbcA19 ILE 92 HG13 -0.29 -0.04 -0.09 -0.04 1.21 0.75 2dbcA19 ILE 92 HG23 0.20 -0.02 -0.20 -0.04 0.93 0.87 2dbcA19 ILE 92 HD13 -0.13 -0.01 -0.05 -0.04 0.88 0.65 2dbcA19 GLU 93 H -0.03 0.49 0.16 -0.55 8.60 8.68 2dbcA19 GLU 93 HA 0.05 0.05 0.38 -0.75 4.29 4.02 2dbcA19 GLU 93 HB2 0.41 -0.02 -0.08 -0.04 2.09 2.36 2dbcA19 GLU 93 HB3 0.39 0.14 -0.07 -0.04 1.99 2.41 2dbcA19 GLU 93 HG2 -0.06 -0.18 -0.05 -0.04 2.34 2.02 2dbcA19 GLU 93 HG3 -0.03 0.05 -0.11 -0.04 2.34 2.22 2dbcA19 GLY 94 H 0.15 0.15 -0.14 -0.55 8.43 8.04 2dbcA19 GLY 94 HA2 -0.09 0.12 0.59 -0.51 4.01 4.13 2dbcA19 GLY 94 HA3 0.03 0.06 0.25 -0.51 4.01 3.85 2dbcA19 LYS 95 H -0.22 0.23 0.13 -0.55 8.42 8.01 2dbcA19 LYS 95 HA 0.08 0.35 1.15 -0.75 4.32 5.14 2dbcA19 LYS 95 HB2 0.15 -0.03 0.00 -0.04 1.87 1.94 2dbcA19 LYS 95 HB3 0.40 -0.02 -0.02 -0.04 1.79 2.12 2dbcA19 LYS 95 HG2 -0.02 0.03 0.09 -0.04 1.46 1.53 2dbcA19 LYS 95 HG3 -0.07 -0.01 -0.00 -0.04 1.46 1.34 2dbcA19 LYS 95 HD2 0.05 0.00 -0.01 -0.04 1.69 1.69 2dbcA19 LYS 95 HD3 0.27 -0.03 -0.04 -0.04 1.68 1.83 2dbcA19 LYS 95 HE2 0.09 -0.02 -0.01 -0.04 2.99 3.01 2dbcA19 LYS 95 HE3 0.13 0.00 -0.02 -0.04 2.99 3.06 2dbcA19 PHE 96 H -0.00 0.58 0.25 -0.55 8.34 8.62 2dbcA19 PHE 96 HA -0.07 0.20 0.89 -0.75 4.62 4.88 2dbcA19 PHE 96 HB2 -0.08 -0.16 0.14 -0.04 3.15 3.01 2dbcA19 PHE 96 HB3 -0.06 0.05 -0.18 -0.04 3.06 2.83 2dbcA19 PHE 96 HD2 -0.07 0.20 -0.09 -0.04 7.28 7.28 2dbcA19 PHE 96 HE2 -0.08 0.04 -0.19 -0.04 7.38 7.11 2dbcA19 PHE 96 HZ -0.11 0.14 -0.22 -0.04 7.32 7.09 2dbcA19 ILE 97 H -0.02 0.25 0.04 -0.55 8.25 7.97 2dbcA19 ILE 97 HA -0.00 0.28 1.10 -0.75 4.18 4.80 2dbcA19 ILE 97 HB -0.01 -0.01 0.13 -0.04 1.89 1.96 2dbcA19 ILE 97 HG12 0.06 -0.00 -0.06 -0.04 1.49 1.45 2dbcA19 ILE 97 HG13 -0.12 0.02 -0.20 -0.04 1.21 0.87 2dbcA19 ILE 97 HG23 -0.02 0.08 0.01 -0.04 0.93 0.96 2dbcA19 ILE 97 HD13 -0.00 -0.03 -0.22 -0.04 0.88 0.59 2dbcA19 GLY 98 H 0.02 0.53 0.02 -0.55 8.43 8.46 2dbcA19 GLY 98 HA2 0.01 0.01 0.19 -0.51 4.01 3.71 2dbcA19 GLY 98 HA3 0.01 0.18 0.81 -0.51 4.01 4.50 2dbcA19 ILE 99 H 0.02 0.20 0.03 -0.55 8.25 7.96 2dbcA19 ILE 99 HA 0.03 0.06 0.29 -0.75 4.18 3.82 2dbcA19 ILE 99 HB 0.02 -0.01 0.14 -0.04 1.89 2.00 2dbcA19 ILE 99 HG12 0.03 -0.07 0.10 -0.04 1.49 1.51 2dbcA19 ILE 99 HG13 0.02 0.11 0.17 -0.04 1.21 1.47 2dbcA19 ILE 99 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 2dbcA19 ILE 99 HD13 0.02 0.01 0.07 -0.04 0.88 0.94 2dbcA19 ILE 100 H 0.02 0.09 -0.21 -0.55 8.25 7.60 2dbcA19 ILE 100 HA 0.03 0.08 0.14 -0.75 4.18 3.67 2dbcA19 ILE 100 HB 0.02 -0.03 0.02 -0.04 1.89 1.86 2dbcA19 ILE 100 HG12 0.02 0.08 -0.01 -0.04 1.49 1.54 2dbcA19 ILE 100 HG13 0.02 -0.07 -0.02 -0.04 1.21 1.10 2dbcA19 ILE 100 HG23 0.02 0.03 -0.16 -0.04 0.93 0.78 2dbcA19 ILE 100 HD13 0.02 -0.01 0.02 -0.04 0.88 0.86 2dbcA19 GLU 101 H 0.03 0.03 -0.30 -0.55 8.60 7.81 2dbcA19 GLU 101 HA 0.03 0.04 0.29 -0.75 4.29 3.90 2dbcA19 GLU 101 HB2 0.04 0.10 -0.40 -0.04 2.09 1.79 2dbcA19 GLU 101 HB3 0.02 -0.06 -0.01 -0.04 1.99 1.90 2dbcA19 GLU 101 HG2 0.00 -0.09 0.06 -0.04 2.34 2.27 2dbcA19 GLU 101 HG3 0.01 -0.08 0.15 -0.04 2.34 2.38 2dbcA19 CYS 102 H 0.06 0.47 -0.74 -0.55 8.50 7.74 2dbcA19 CYS 102 HA 0.11 0.13 0.54 -0.75 4.58 4.60 2dbcA19 CYS 102 HB2 0.06 0.03 -0.18 -0.04 2.97 2.84 2dbcA19 CYS 102 HB3 0.03 -0.04 0.01 -0.04 2.97 2.93 2dbcA19 GLY 103 H 0.06 0.48 -0.73 -0.55 8.43 7.68 2dbcA19 GLY 103 HA2 0.05 -0.00 0.36 -0.51 4.01 3.91 2dbcA19 GLY 103 HA3 0.04 0.03 0.61 -0.51 4.01 4.18 2dbcA19 GLY 104 H 0.03 0.37 -0.61 -0.55 8.43 7.67 2dbcA19 GLY 104 HA2 0.03 -0.03 0.00 -0.51 4.01 3.50 2dbcA19 GLY 104 HA3 0.03 0.19 0.85 -0.51 4.01 4.57 2dbcA19 ILE 105 H 0.02 0.16 0.07 -0.55 8.25 7.95 2dbcA19 ILE 105 HA 0.02 0.06 0.33 -0.75 4.18 3.83 2dbcA19 ILE 105 HB 0.02 0.08 0.06 -0.04 1.89 2.01 2dbcA19 ILE 105 HG12 0.02 0.03 0.00 -0.04 1.49 1.50 2dbcA19 ILE 105 HG13 0.02 -0.12 0.07 -0.04 1.21 1.15 2dbcA19 ILE 105 HG23 0.02 -0.02 0.01 -0.04 0.93 0.90 2dbcA19 ILE 105 HD13 0.02 0.03 -0.25 -0.04 0.88 0.64 2dbcA19 ASN 106 H 0.03 -0.06 -0.80 -0.55 8.53 7.15 2dbcA19 ASN 106 HA 0.03 0.18 0.62 -0.75 4.76 4.83 2dbcA19 ASN 106 HB2 0.03 0.01 -0.06 -0.04 2.88 2.82 2dbcA19 ASN 106 HB3 0.03 0.00 -0.03 -0.04 2.79 2.75 2dbcA19 ASN 106 HD21 0.02 0.02 -0.04 -0.04 7.03 7.00 2dbcA19 ASN 106 HD22 0.02 0.01 -0.04 -0.04 7.74 7.69 2dbcA19 LEU 107 H 0.04 0.39 -0.34 -0.55 8.37 7.92 2dbcA19 LEU 107 HA 0.05 -0.09 0.27 -0.75 4.35 3.83 2dbcA19 LEU 107 HB2 0.04 -0.02 0.12 -0.04 1.64 1.75 2dbcA19 LEU 107 HB3 0.05 0.05 0.07 -0.04 1.64 1.77 2dbcA19 LEU 107 HG 0.08 0.01 -0.45 -0.04 1.64 1.23 2dbcA19 LEU 107 HD13 0.02 -0.00 -0.12 -0.04 0.93 0.79 2dbcA19 LEU 107 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 2dbcA19 LYS 108 H 0.04 0.02 0.20 -0.55 8.42 8.12 2dbcA19 LYS 108 HA 0.07 0.27 0.77 -0.75 4.32 4.68 2dbcA19 LYS 108 HB2 -0.01 -0.17 0.14 -0.04 1.87 1.78 2dbcA19 LYS 108 HB3 -0.02 -0.04 0.16 -0.04 1.79 1.85 2dbcA19 LYS 108 HG2 0.01 -0.00 0.05 -0.04 1.46 1.48 2dbcA19 LYS 108 HG3 0.03 0.26 0.01 -0.04 1.46 1.72 2dbcA19 LYS 108 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 2dbcA19 LYS 108 HD3 0.02 -0.09 0.05 -0.04 1.68 1.62 2dbcA19 LYS 108 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.93 2dbcA19 LYS 108 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2dbcA19 LEU 109 H -0.20 0.24 0.16 -0.55 8.37 8.02 2dbcA19 LEU 109 HA -1.79 0.10 0.33 -0.75 4.35 2.23 2dbcA19 LEU 109 HB2 -0.40 0.07 0.13 -0.04 1.64 1.40 2dbcA19 LEU 109 HB3 -0.20 -0.04 0.13 -0.04 1.64 1.48 2dbcA19 LEU 109 HG -0.19 -0.01 -0.23 -0.04 1.64 1.17 2dbcA19 LEU 109 HD13 -0.04 0.01 0.03 -0.04 0.93 0.89 2dbcA19 LEU 109 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.76 2dbcA19 GLU 110 H -0.13 0.06 -0.27 -0.55 8.60 7.71 2dbcA19 GLU 110 HA -0.04 0.13 0.44 -0.75 4.29 4.08 2dbcA19 GLU 110 HB2 -0.03 -0.04 0.04 -0.04 2.09 2.02 2dbcA19 GLU 110 HB3 -0.02 0.03 -0.00 -0.04 1.99 1.96 2dbcA19 GLU 110 HG2 -0.03 0.05 0.01 -0.04 2.34 2.33 2dbcA19 GLU 110 HG3 -0.03 0.06 -0.00 -0.04 2.34 2.32 2dbcA19 GLU 111 H -0.03 0.00 -0.23 -0.55 8.60 7.80 2dbcA19 GLU 111 HA 0.15 0.07 0.36 -0.75 4.29 4.11 2dbcA19 GLU 111 HB2 0.03 0.09 0.22 -0.04 2.09 2.39 2dbcA19 GLU 111 HB3 0.10 0.08 0.01 -0.04 1.99 2.13 2dbcA19 GLU 111 HG2 0.03 -0.06 0.09 -0.04 2.34 2.36 2dbcA19 GLU 111 HG3 0.05 -0.07 0.10 -0.04 2.34 2.37 2dbcA19 LEU 112 H -0.03 0.52 -0.18 -0.55 8.37 8.13 2dbcA19 LEU 112 HA -0.04 0.04 0.31 -0.75 4.35 3.90 2dbcA19 LEU 112 HB2 0.00 0.01 -0.04 -0.04 1.64 1.58 2dbcA19 LEU 112 HB3 -0.06 0.09 0.01 -0.04 1.64 1.63 2dbcA19 LEU 112 HG -0.03 0.03 -0.40 -0.04 1.64 1.19 2dbcA19 LEU 112 HD13 -0.18 -0.01 -0.08 -0.04 0.93 0.61 2dbcA19 LEU 112 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 2dbcA19 GLU 113 H -0.01 0.38 -0.28 -0.55 8.60 8.15 2dbcA19 GLU 113 HA 0.07 0.01 0.26 -0.75 4.29 3.88 2dbcA19 GLU 113 HB2 0.05 0.07 0.13 -0.04 2.09 2.30 2dbcA19 GLU 113 HB3 0.08 0.14 0.15 -0.04 1.99 2.32 2dbcA19 GLU 113 HG2 0.12 -0.03 -0.20 -0.04 2.34 2.19 2dbcA19 GLU 113 HG3 0.28 0.03 -0.03 -0.04 2.34 2.59 2dbcA19 TRP 114 H 0.22 0.43 -0.41 -0.55 7.97 7.67 2dbcA19 TRP 114 HA -0.04 -0.01 0.45 -0.75 4.62 4.26 2dbcA19 TRP 114 HB2 -0.02 -0.06 0.09 -0.04 3.23 3.19 2dbcA19 TRP 114 HB3 -0.02 0.19 0.18 -0.04 3.23 3.54 2dbcA19 TRP 114 HD1 -0.03 -0.11 0.05 -0.04 7.22 7.09 2dbcA19 TRP 114 HE1 -0.01 0.14 0.04 -0.04 10.20 10.33 2dbcA19 TRP 114 HE3 0.00 -0.02 0.00 -0.04 7.59 7.54 2dbcA19 TRP 114 HZ2 0.00 0.04 0.00 -0.04 7.44 7.45 2dbcA19 TRP 114 HZ3 0.01 -0.05 -0.02 -0.04 7.13 7.03 2dbcA19 TRP 114 HH2 0.01 -0.04 -0.03 -0.04 7.19 7.10 2dbcA19 LYS 115 H 0.00 0.41 0.01 -0.55 8.42 8.29 2dbcA19 LYS 115 HA -0.45 0.01 0.32 -0.75 4.32 3.45 2dbcA19 LYS 115 HB2 -0.23 0.11 0.11 -0.04 1.87 1.82 2dbcA19 LYS 115 HB3 -0.19 -0.02 -0.03 -0.04 1.79 1.50 2dbcA19 LYS 115 HG2 -0.17 -0.03 0.03 -0.04 1.46 1.26 2dbcA19 LYS 115 HG3 -0.05 0.05 -0.01 -0.04 1.46 1.41 2dbcA19 LYS 115 HD2 -0.13 -0.03 -0.14 -0.04 1.69 1.34 2dbcA19 LYS 115 HD3 0.03 0.03 -0.04 -0.04 1.68 1.66 2dbcA19 LYS 115 HE2 0.03 -0.06 -0.15 -0.04 2.99 2.76 2dbcA19 LYS 115 HE3 0.04 -0.08 -0.41 -0.04 2.99 2.51 2dbcA19 LEU 116 H -0.12 0.46 -0.37 -0.55 8.37 7.80 2dbcA19 LEU 116 HA -0.09 0.02 0.37 -0.75 4.35 3.90 2dbcA19 LEU 116 HB2 -0.07 0.15 -0.03 -0.04 1.64 1.64 2dbcA19 LEU 116 HB3 -0.09 -0.06 -0.02 -0.04 1.64 1.43 2dbcA19 LEU 116 HG -0.12 0.09 -0.08 -0.04 1.64 1.49 2dbcA19 LEU 116 HD13 0.13 -0.01 -0.16 -0.04 0.93 0.85 2dbcA19 LEU 116 HD23 -0.11 -0.02 -0.12 -0.04 0.89 0.60 2dbcA19 SER 117 H -0.08 0.37 -0.25 -0.55 8.46 7.95 2dbcA19 SER 117 HA -0.21 0.10 0.55 -0.75 4.49 4.18 2dbcA19 SER 117 HB2 -0.04 -0.08 -0.04 -0.04 3.95 3.75 2dbcA19 SER 117 HB3 0.18 0.04 0.32 -0.04 3.93 4.43 2dbcA19 GLU 118 H -0.18 0.63 0.11 -0.55 8.60 8.61 2dbcA19 GLU 118 HA 0.03 -0.00 0.33 -0.75 4.29 3.90 2dbcA19 GLU 118 HB2 -0.22 -0.03 0.02 -0.04 2.09 1.82 2dbcA19 GLU 118 HB3 -0.59 -0.02 0.06 -0.04 1.99 1.40 2dbcA19 GLU 118 HG2 -0.76 -0.04 -0.05 -0.04 2.34 1.46 2dbcA19 GLU 118 HG3 -0.25 0.10 -0.01 -0.04 2.34 2.14 2dbcA19 VAL 119 H -0.15 0.18 -0.81 -0.55 8.24 6.92 2dbcA19 VAL 119 HA -0.05 0.06 0.47 -0.75 4.13 3.86 2dbcA19 VAL 119 HB -0.09 0.06 0.05 -0.04 2.12 2.09 2dbcA19 VAL 119 HG13 0.10 0.02 -0.31 -0.04 0.97 0.74 2dbcA19 VAL 119 HG23 0.09 0.03 -0.03 -0.04 0.95 1.00 2dbcA19 GLY 120 H -0.31 0.31 0.05 -0.55 8.43 7.93 2dbcA19 GLY 120 HA2 -0.30 0.08 0.29 -0.51 4.01 3.57 2dbcA19 GLY 120 HA3 -0.28 0.12 0.90 -0.51 4.01 4.23 2dbcA19 ALA 121 H -0.70 0.34 0.25 -0.55 8.40 7.74 2dbcA19 ALA 121 HA -2.41 0.06 0.53 -0.75 4.34 1.77 2dbcA19 ALA 121 HB3 -0.33 -0.03 0.02 -0.04 1.41 1.03 2dbcA19 ILE 122 H -0.45 0.18 -0.08 -0.55 8.25 7.35 2dbcA19 ILE 122 HA -0.45 0.24 0.77 -0.75 4.18 3.98 2dbcA19 ILE 122 HB -1.34 -0.06 0.04 -0.04 1.89 0.50 2dbcA19 ILE 122 HG12 -0.24 -0.12 -0.30 -0.04 1.49 0.79 2dbcA19 ILE 122 HG13 -0.29 -0.03 -0.37 -0.04 1.21 0.47 2dbcA19 ILE 122 HG23 -0.25 -0.01 -0.24 -0.04 0.93 0.39 2dbcA19 ILE 122 HD13 -0.21 0.00 -0.08 -0.04 0.88 0.55 2dbcA19 GLN 123 H -0.60 0.15 0.05 -0.55 8.47 7.52 2dbcA19 GLN 123 HA -0.12 0.23 0.98 -0.75 4.36 4.70 2dbcA19 GLN 123 HB2 -0.05 -0.08 0.18 -0.04 2.15 2.15 2dbcA19 GLN 123 HB3 -0.03 0.10 0.04 -0.04 2.02 2.09 2dbcA19 GLN 123 HG2 -0.03 0.13 -0.01 -0.04 2.40 2.45 2dbcA19 GLN 123 HG3 -0.09 0.08 -0.14 -0.04 2.39 2.19 2dbcA19 GLN 123 HE21 -0.02 -0.08 -0.02 -0.04 6.97 6.81 2dbcA19 GLN 123 HE22 0.01 0.09 0.03 -0.04 7.69 7.78 2dbcA19 SER 124 H -0.02 0.18 0.05 -0.55 8.46 8.13 2dbcA19 SER 124 HA 0.07 0.12 0.62 -0.75 4.49 4.54 2dbcA19 SER 124 HB2 0.10 -0.19 0.04 -0.04 3.95 3.86 2dbcA19 SER 124 HB3 0.10 0.09 -0.08 -0.04 3.93 4.00 2dbcA19 ASP 125 H 0.02 -0.08 0.15 -0.55 8.40 7.95 2dbcA19 ASP 125 HA -0.01 0.31 0.86 -0.75 4.63 5.03 2dbcA19 ASP 125 HB2 0.01 -0.08 0.05 -0.04 2.71 2.65 2dbcA19 ASP 125 HB3 -0.02 -0.03 -0.06 -0.04 2.70 2.54 2dbcA19 LEU 126 H -0.05 -0.16 0.10 -0.55 8.37 7.72 2dbcA19 LEU 126 HA -0.14 -0.06 0.33 -0.75 4.35 3.73 2dbcA19 LEU 126 HB2 -0.24 -0.02 0.05 -0.04 1.64 1.39 2dbcA19 LEU 126 HB3 -0.41 0.10 -0.03 -0.04 1.64 1.26 2dbcA19 LEU 126 HG -0.10 -0.01 0.04 -0.04 1.64 1.52 2dbcA19 LEU 126 HD13 -0.01 -0.03 0.06 -0.04 0.93 0.91 2dbcA19 LEU 126 HD23 -0.06 0.00 -0.11 -0.04 0.89 0.68 2dbcA19 GLU 127 H -0.20 -0.03 0.13 -0.55 8.60 7.96 2dbcA19 GLU 127 HA -0.14 0.06 0.36 -0.75 4.29 3.82 2dbcA19 GLU 127 HB2 -0.24 -0.01 0.01 -0.04 2.09 1.81 2dbcA19 GLU 127 HB3 -0.15 -0.02 0.10 -0.04 1.99 1.89 2dbcA19 GLU 127 HG2 -0.13 -0.06 0.13 -0.04 2.34 2.25 2dbcA19 GLU 127 HG3 -0.11 -0.00 0.05 -0.04 2.34 2.24 2dbcA19 GLU 128 H -0.12 0.07 0.15 -0.55 8.60 8.16 2dbcA19 GLU 128 HA -0.04 0.01 0.31 -0.75 4.29 3.81 2dbcA19 GLU 128 HB2 -0.16 -0.12 -0.21 -0.04 2.09 1.56 2dbcA19 GLU 128 HB3 -0.24 0.12 0.12 -0.04 1.99 1.96 2dbcA19 GLU 128 HG2 0.11 -0.03 0.02 -0.04 2.34 2.40 2dbcA19 GLU 128 HG3 0.10 0.05 0.06 -0.04 2.34 2.51 2dbcA19 ASN 129 H -0.07 -0.02 -0.18 -0.55 8.53 7.72 2dbcA19 ASN 129 HA 0.09 0.05 0.66 -0.75 4.76 4.81 2dbcA19 ASN 129 HB2 -0.05 -0.01 -0.34 -0.04 2.88 2.44 2dbcA19 ASN 129 HB3 -0.04 -0.07 -0.09 -0.04 2.79 2.54 2dbcA19 ASN 129 HD21 0.08 -0.28 0.01 -0.04 7.03 6.80 2dbcA19 ASN 129 HD22 0.02 0.14 0.06 -0.04 7.74 7.91 2dbcA19 SER 130 H 0.10 0.10 0.10 -0.55 8.46 8.22 2dbcA19 SER 130 HA 0.03 0.14 0.82 -0.75 4.49 4.73 2dbcA19 SER 130 HB2 0.07 -0.00 -0.02 -0.04 3.95 3.95 2dbcA19 SER 130 HB3 0.04 0.09 -0.03 -0.04 3.93 3.99 2dbcA19 GLY 131 H 0.02 0.00 0.07 -0.55 8.43 7.98 2dbcA19 GLY 131 HA2 0.01 -0.03 0.38 -0.51 4.01 3.87 2dbcA19 GLY 131 HA3 -0.00 0.24 0.72 -0.51 4.01 4.46 2dbcA19 PRO 132 HA 0.01 0.07 0.37 -0.51 4.44 4.39 2dbcA19 PRO 132 HB2 0.01 -0.16 -0.01 -0.04 2.28 2.09 2dbcA19 PRO 132 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 2dbcA19 PRO 132 HG2 0.02 0.07 -0.04 -0.04 2.03 2.04 2dbcA19 PRO 132 HG3 0.02 0.03 0.04 -0.04 2.03 2.09 2dbcA19 PRO 132 HD2 0.02 0.21 0.18 -0.04 3.68 4.05 2dbcA19 PRO 132 HD3 0.02 0.07 0.16 -0.04 3.65 3.86 2dbcA19 SER 133 H 0.01 0.10 0.02 -0.55 8.46 8.04 2dbcA19 SER 133 HA 0.01 0.31 0.88 -0.75 4.49 4.94 2dbcA19 SER 133 HB2 0.01 0.03 0.03 -0.04 3.95 3.97 2dbcA19 SER 133 HB3 0.01 0.09 -0.06 -0.04 3.93 3.93 2dbcA19 SER 134 H 0.02 0.39 -0.17 -0.55 8.46 8.14 2dbcA19 SER 134 HA 0.02 0.02 0.20 -0.75 4.49 3.98 2dbcA19 SER 134 HB2 0.02 0.08 -0.16 -0.04 3.95 3.85 2dbcA19 SER 134 HB3 0.02 -0.01 0.23 -0.04 3.93 4.12 2dbcA19 GLY 135 H 0.01 0.01 -0.61 -0.55 8.43 7.30 2dbcA19 GLY 135 HA2 0.01 0.01 0.09 -0.51 4.01 3.61 2dbcA19 GLY 135 HA3 0.01 0.27 0.74 -0.51 4.01 4.53