============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 13 0.840 1.667 -7.522 -5.582 -99.200 -91.000 TYR 16 0.840 2.491 -1.988 -10.540 -99.200 -91.000 TRP 18 1.040 2.397 1.862 -7.608 -99.200 -91.000 TRP6 18 1.020 2.172 -0.198 -6.482 -99.200 -91.000 PHE 19 1.000 8.496 -2.652 -3.401 -99.200 -91.000 HIS 35 0.900 7.290 12.957 -1.975 -99.200 -91.000 TYR 40 0.840 -0.023 6.263 -5.513 -99.200 -91.000 PHE 52 1.000 2.331 -6.448 -0.138 -99.200 -91.000 PHE 58 1.000 -6.802 14.239 2.233 -99.200 -91.000 HIS 64 0.900 2.248 5.329 7.950 -99.200 -91.000 TRP 73 1.040 -9.729 -14.215 -1.349 -99.200 -91.000 TRP6 73 1.020 -9.424 -14.570 -3.661 -99.200 -91.000 HIS 75 0.900 -9.750 -8.318 2.653 -99.200 -91.000 PHE 82 1.000 -10.733 -3.847 -4.410 -99.200 -91.000 TYR 91 0.840 -13.019 0.287 -5.760 -99.200 -91.000 TYR 92 0.840 -8.828 2.040 -1.908 -99.200 -91.000 HIS 95 0.900 -12.977 3.447 -7.984 -99.200 -91.000 PHE 101 1.000 -9.626 4.125 7.034 -99.200 -91.000 TYR 110 0.840 1.071 14.379 -8.294 -99.200 -91.000 TYR 112 0.840 9.350 5.389 -3.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlzA19 GLY 1 HA2 -0.00 -0.03 0.19 -0.51 4.01 3.65 2dlzA19 GLY 1 HA3 -0.01 -0.05 0.16 -0.51 4.01 3.60 2dlzA19 SER 2 H -0.01 0.20 0.14 -0.55 8.46 8.25 2dlzA19 SER 2 HA -0.02 0.09 0.65 -0.75 4.49 4.46 2dlzA19 SER 2 HB2 -0.01 0.00 0.04 -0.04 3.95 3.94 2dlzA19 SER 2 HB3 -0.01 0.14 -0.08 -0.04 3.93 3.94 2dlzA19 SER 3 H -0.02 0.24 0.20 -0.55 8.46 8.34 2dlzA19 SER 3 HA -0.02 0.18 0.73 -0.75 4.49 4.63 2dlzA19 SER 3 HB2 -0.03 0.01 -0.24 -0.04 3.95 3.66 2dlzA19 SER 3 HB3 -0.03 -0.02 -0.07 -0.04 3.93 3.76 2dlzA19 GLY 4 H -0.02 0.24 0.15 -0.55 8.43 8.25 2dlzA19 GLY 4 HA2 -0.02 0.08 0.72 -0.51 4.01 4.28 2dlzA19 GLY 4 HA3 -0.01 0.07 0.29 -0.51 4.01 3.85 2dlzA19 SER 5 H -0.02 0.14 0.15 -0.55 8.46 8.18 2dlzA19 SER 5 HA -0.02 0.22 0.93 -0.75 4.49 4.86 2dlzA19 SER 5 HB2 -0.03 -0.02 0.06 -0.04 3.95 3.92 2dlzA19 SER 5 HB3 -0.02 0.04 0.14 -0.04 3.93 4.05 2dlzA19 SER 6 H -0.01 0.15 0.19 -0.55 8.46 8.23 2dlzA19 SER 6 HA -0.01 0.17 0.67 -0.75 4.49 4.56 2dlzA19 SER 6 HB2 -0.01 0.03 0.07 -0.04 3.95 3.99 2dlzA19 SER 6 HB3 -0.01 0.05 0.09 -0.04 3.93 4.02 2dlzA19 GLY 7 H -0.01 0.20 0.11 -0.55 8.43 8.18 2dlzA19 GLY 7 HA2 -0.01 0.06 0.38 -0.51 4.01 3.92 2dlzA19 GLY 7 HA3 -0.01 0.12 0.51 -0.51 4.01 4.12 2dlzA19 SER 8 H -0.02 0.36 -1.02 -0.55 8.46 7.24 2dlzA19 SER 8 HA -0.02 0.00 0.15 -0.75 4.49 3.87 2dlzA19 SER 8 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.99 2dlzA19 SER 8 HB3 -0.02 0.04 -0.11 -0.04 3.93 3.81 2dlzA19 ARG 9 H -0.02 0.06 -0.42 -0.55 8.46 7.53 2dlzA19 ARG 9 HA -0.03 0.15 0.54 -0.75 4.34 4.25 2dlzA19 ARG 9 HB2 -0.02 0.03 0.01 -0.04 1.90 1.88 2dlzA19 ARG 9 HB3 -0.01 -0.04 0.14 -0.04 1.80 1.84 2dlzA19 ARG 9 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.59 2dlzA19 ARG 9 HG3 -0.02 0.01 -0.21 -0.04 1.67 1.41 2dlzA19 ARG 9 HD2 -0.03 0.06 -0.01 -0.04 3.22 3.20 2dlzA19 ARG 9 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2dlzA19 GLU 10 H -0.05 0.42 0.23 -0.55 8.60 8.65 2dlzA19 GLU 10 HA -0.02 0.17 0.88 -0.75 4.29 4.56 2dlzA19 GLU 10 HB2 -0.05 0.08 0.01 -0.04 2.09 2.08 2dlzA19 GLU 10 HB3 -0.05 -0.04 0.07 -0.04 1.99 1.92 2dlzA19 GLU 10 HG2 0.00 0.00 -0.03 -0.04 2.34 2.27 2dlzA19 GLU 10 HG3 -0.02 -0.04 -0.46 -0.04 2.34 1.78 2dlzA19 ILE 11 H -0.05 0.08 0.11 -0.55 8.25 7.84 2dlzA19 ILE 11 HA -0.09 0.09 0.39 -0.75 4.18 3.81 2dlzA19 ILE 11 HB -0.12 -0.08 0.03 -0.04 1.89 1.68 2dlzA19 ILE 11 HG12 0.08 0.07 0.01 -0.04 1.49 1.60 2dlzA19 ILE 11 HG13 0.04 0.01 0.07 -0.04 1.21 1.29 2dlzA19 ILE 11 HG23 0.10 -0.02 -0.13 -0.04 0.93 0.83 2dlzA19 ILE 11 HD13 0.21 -0.01 -0.02 -0.04 0.88 1.02 2dlzA19 ASP 12 H -0.16 0.18 0.13 -0.55 8.40 7.99 2dlzA19 ASP 12 HA -0.29 0.15 0.82 -0.75 4.63 4.55 2dlzA19 ASP 12 HB2 -0.16 0.12 0.10 -0.04 2.71 2.72 2dlzA19 ASP 12 HB3 -0.21 0.01 0.20 -0.04 2.70 2.67 2dlzA19 TYR 13 H -0.35 0.30 0.14 -0.55 8.29 7.83 2dlzA19 TYR 13 HA 0.31 0.13 0.54 -0.75 4.56 4.79 2dlzA19 TYR 13 HB2 0.17 0.05 0.01 -0.04 3.06 3.25 2dlzA19 TYR 13 HB3 0.41 0.02 0.02 -0.04 2.98 3.39 2dlzA19 TYR 13 HD2 0.48 0.04 -0.07 -0.04 7.15 7.56 2dlzA19 TYR 13 HE2 0.17 -0.03 -0.03 -0.04 6.85 6.92 2dlzA19 THR 14 H -0.29 0.07 -0.04 -0.55 8.28 7.46 2dlzA19 THR 14 HA -2.17 0.14 0.38 -0.75 4.39 1.98 2dlzA19 THR 14 HB -0.79 0.11 0.07 -0.04 4.32 3.66 2dlzA19 THR 14 HG23 -0.60 -0.01 0.02 -0.04 1.22 0.58 2dlzA19 ALA 15 H -0.35 -0.02 -0.87 -0.55 8.40 6.62 2dlzA19 ALA 15 HA -0.25 0.14 0.49 -0.75 4.34 3.97 2dlzA19 ALA 15 HB3 -0.33 -0.00 -0.01 -0.04 1.41 1.03 2dlzA19 TYR 16 H -0.43 0.15 -0.27 -0.55 8.29 7.19 2dlzA19 TYR 16 HA -0.36 0.12 0.50 -0.75 4.56 4.06 2dlzA19 TYR 16 HB2 -1.92 0.14 0.09 -0.04 3.06 1.33 2dlzA19 TYR 16 HB3 -2.54 -0.12 0.02 -0.04 2.98 0.30 2dlzA19 TYR 16 HD2 0.00 0.02 0.08 -0.04 7.15 7.21 2dlzA19 TYR 16 HE2 0.30 -0.04 -0.05 -0.04 6.85 7.02 2dlzA19 PRO 17 HA 0.03 0.19 0.46 -0.51 4.44 4.60 2dlzA19 PRO 17 HB2 0.07 0.03 0.02 -0.04 2.28 2.36 2dlzA19 PRO 17 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 2dlzA19 PRO 17 HG2 0.17 0.01 0.10 -0.04 2.03 2.27 2dlzA19 PRO 17 HG3 0.10 0.06 0.10 -0.04 2.03 2.26 2dlzA19 PRO 17 HD2 -0.04 0.04 0.23 -0.04 3.68 3.87 2dlzA19 PRO 17 HD3 -0.02 0.22 0.23 -0.04 3.65 4.05 2dlzA19 TRP 18 H -0.53 0.11 -0.18 -0.55 7.97 6.82 2dlzA19 TRP 18 HA 0.08 0.04 0.57 -0.75 4.62 4.55 2dlzA19 TRP 18 HB2 -0.19 -0.06 0.09 -0.04 3.23 3.04 2dlzA19 TRP 18 HB3 -0.33 0.06 0.05 -0.04 3.23 2.97 2dlzA19 TRP 18 HD1 0.14 0.06 -0.01 -0.04 7.22 7.37 2dlzA19 TRP 18 HE1 -0.30 0.03 -0.02 -0.04 10.20 9.87 2dlzA19 TRP 18 HE3 0.08 -0.07 -0.41 -0.04 7.59 7.15 2dlzA19 TRP 18 HZ2 -1.58 -0.02 -0.04 -0.04 7.44 5.76 2dlzA19 TRP 18 HZ3 0.11 -0.07 -0.12 -0.04 7.13 7.02 2dlzA19 TRP 18 HH2 0.12 -0.13 -0.08 -0.04 7.19 7.06 2dlzA19 PHE 19 H -0.02 0.27 -1.03 -0.55 8.34 7.01 2dlzA19 PHE 19 HA 0.03 0.06 0.84 -0.75 4.62 4.80 2dlzA19 PHE 19 HB2 -0.36 -0.00 -0.01 -0.04 3.15 2.73 2dlzA19 PHE 19 HB3 -0.27 0.43 0.07 -0.04 3.06 3.25 2dlzA19 PHE 19 HD2 -0.08 0.06 -0.16 -0.04 7.28 7.07 2dlzA19 PHE 19 HE2 -0.06 0.01 -0.09 -0.04 7.38 7.19 2dlzA19 PHE 19 HZ -0.03 -0.04 -0.02 -0.04 7.32 7.19 2dlzA19 ALA 20 H -0.66 0.59 0.31 -0.55 8.40 8.09 2dlzA19 ALA 20 HA -0.88 0.22 0.66 -0.75 4.34 3.59 2dlzA19 ALA 20 HB3 -0.46 -0.08 -0.02 -0.04 1.41 0.80 2dlzA19 GLY 21 H -0.92 -0.00 0.20 -0.55 8.43 7.16 2dlzA19 GLY 21 HA2 -0.39 -0.08 0.42 -0.51 4.01 3.45 2dlzA19 GLY 21 HA3 -0.38 0.30 0.68 -0.51 4.01 4.11 2dlzA19 ASN 22 H -0.09 0.08 0.21 -0.55 8.53 8.18 2dlzA19 ASN 22 HA -0.04 0.20 0.43 -0.75 4.76 4.59 2dlzA19 ASN 22 HB2 -0.01 0.11 0.03 -0.04 2.88 2.96 2dlzA19 ASN 22 HB3 -0.00 0.02 0.17 -0.04 2.79 2.94 2dlzA19 ASN 22 HD21 0.04 0.10 -0.18 -0.04 7.03 6.95 2dlzA19 ASN 22 HD22 0.08 0.00 -0.04 -0.04 7.74 7.75 2dlzA19 MET 23 H -0.17 -0.29 -0.52 -0.55 8.47 6.95 2dlzA19 MET 23 HA -0.08 0.17 0.53 -0.75 4.52 4.39 2dlzA19 MET 23 HB2 -0.22 0.10 -0.16 -0.04 2.15 1.84 2dlzA19 MET 23 HB3 -0.16 -0.13 -0.13 -0.04 2.03 1.57 2dlzA19 MET 23 HG2 -0.09 -0.03 -0.15 -0.04 2.63 2.32 2dlzA19 MET 23 HG3 -0.06 0.01 -0.06 -0.04 2.56 2.41 2dlzA19 MET 23 HE3 0.01 0.01 -0.10 -0.04 2.10 1.98 2dlzA19 GLU 24 H -0.04 0.14 0.13 -0.55 8.60 8.28 2dlzA19 GLU 24 HA -0.05 0.19 0.63 -0.75 4.29 4.31 2dlzA19 GLU 24 HB2 -0.02 0.00 0.15 -0.04 2.09 2.18 2dlzA19 GLU 24 HB3 -0.03 -0.14 0.03 -0.04 1.99 1.81 2dlzA19 GLU 24 HG2 -0.02 0.13 0.00 -0.04 2.34 2.41 2dlzA19 GLU 24 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 2dlzA19 ARG 25 H -0.08 0.22 0.12 -0.55 8.46 8.17 2dlzA19 ARG 25 HA -0.16 0.10 0.27 -0.75 4.34 3.79 2dlzA19 ARG 25 HB2 -0.25 0.07 -0.03 -0.04 1.90 1.65 2dlzA19 ARG 25 HB3 -0.22 0.07 0.07 -0.04 1.80 1.68 2dlzA19 ARG 25 HG2 -0.06 -0.17 0.14 -0.04 1.67 1.54 2dlzA19 ARG 25 HG3 -0.05 0.06 -0.04 -0.04 1.67 1.60 2dlzA19 ARG 25 HD2 -0.10 0.04 0.01 -0.04 3.22 3.13 2dlzA19 ARG 25 HD3 -0.05 0.01 0.01 -0.04 3.22 3.16 2dlzA19 GLN 26 H -0.03 0.08 -0.15 -0.55 8.47 7.83 2dlzA19 GLN 26 HA 0.02 0.12 0.32 -0.75 4.36 4.07 2dlzA19 GLN 26 HB2 -0.01 0.02 0.08 -0.04 2.15 2.20 2dlzA19 GLN 26 HB3 -0.00 -0.06 0.05 -0.04 2.02 1.96 2dlzA19 GLN 26 HG2 0.01 0.03 -0.16 -0.04 2.40 2.24 2dlzA19 GLN 26 HG3 0.01 0.03 -0.01 -0.04 2.39 2.38 2dlzA19 GLN 26 HE21 0.00 0.01 -0.07 -0.04 6.97 6.87 2dlzA19 GLN 26 HE22 0.00 0.03 -0.03 -0.04 7.69 7.64 2dlzA19 GLN 27 H -0.00 0.05 -0.20 -0.55 8.47 7.77 2dlzA19 GLN 27 HA 0.01 0.08 0.32 -0.75 4.36 4.02 2dlzA19 GLN 27 HB2 -0.00 -0.03 0.11 -0.04 2.15 2.18 2dlzA19 GLN 27 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 2dlzA19 GLN 27 HG2 0.03 0.03 -0.11 -0.04 2.40 2.30 2dlzA19 GLN 27 HG3 0.01 0.01 0.03 -0.04 2.39 2.41 2dlzA19 GLN 27 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 2dlzA19 GLN 27 HE22 0.01 0.04 0.00 -0.04 7.69 7.70 2dlzA19 THR 28 H 0.02 0.51 -0.33 -0.55 8.28 7.94 2dlzA19 THR 28 HA 0.07 0.02 0.30 -0.75 4.39 4.02 2dlzA19 THR 28 HB 0.15 0.16 0.05 -0.04 4.32 4.64 2dlzA19 THR 28 HG23 0.13 -0.01 -0.22 -0.04 1.22 1.08 2dlzA19 ASP 29 H 0.10 0.58 -0.10 -0.55 8.40 8.43 2dlzA19 ASP 29 HA 0.06 -0.02 0.42 -0.75 4.63 4.34 2dlzA19 ASP 29 HB2 0.16 0.03 0.08 -0.04 2.71 2.94 2dlzA19 ASP 29 HB3 0.06 0.07 0.02 -0.04 2.70 2.82 2dlzA19 ASN 30 H 0.04 0.40 -0.44 -0.55 8.53 7.99 2dlzA19 ASN 30 HA 0.01 0.06 0.50 -0.75 4.76 4.58 2dlzA19 ASN 30 HB2 0.02 0.02 0.18 -0.04 2.88 3.06 2dlzA19 ASN 30 HB3 0.01 -0.02 -0.03 -0.04 2.79 2.70 2dlzA19 ASN 30 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.89 2dlzA19 ASN 30 HD22 0.00 -0.03 -0.09 -0.04 7.74 7.59 2dlzA19 LEU 31 H 0.04 0.58 -0.00 -0.55 8.37 8.44 2dlzA19 LEU 31 HA -0.05 0.13 0.69 -0.75 4.35 4.38 2dlzA19 LEU 31 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.66 2dlzA19 LEU 31 HB3 0.04 -0.01 0.06 -0.04 1.64 1.69 2dlzA19 LEU 31 HG 0.12 0.19 0.14 -0.04 1.64 2.05 2dlzA19 LEU 31 HD13 0.29 -0.04 -0.15 -0.04 0.93 0.98 2dlzA19 LEU 31 HD23 0.15 -0.03 -0.08 -0.04 0.89 0.88 2dlzA19 LEU 32 H 0.08 0.59 0.01 -0.55 8.37 8.51 2dlzA19 LEU 32 HA 0.28 0.04 0.47 -0.75 4.35 4.39 2dlzA19 LEU 32 HB2 0.08 0.06 0.09 -0.04 1.64 1.83 2dlzA19 LEU 32 HB3 0.09 -0.03 -0.17 -0.04 1.64 1.48 2dlzA19 LEU 32 HG 0.15 0.03 -0.04 -0.04 1.64 1.74 2dlzA19 LEU 32 HD13 0.06 -0.03 -0.35 -0.04 0.93 0.57 2dlzA19 LEU 32 HD23 0.19 0.00 -0.13 -0.04 0.89 0.91 2dlzA19 LYS 33 H 0.04 0.33 -0.19 -0.55 8.42 8.04 2dlzA19 LYS 33 HA 0.02 -0.05 0.20 -0.75 4.32 3.73 2dlzA19 LYS 33 HB2 0.00 -0.05 -0.00 -0.04 1.87 1.77 2dlzA19 LYS 33 HB3 0.01 0.13 0.17 -0.04 1.79 2.06 2dlzA19 LYS 33 HG2 0.00 -0.01 -0.18 -0.04 1.46 1.23 2dlzA19 LYS 33 HG3 -0.01 -0.01 -0.17 -0.04 1.46 1.23 2dlzA19 LYS 33 HD2 0.01 -0.02 0.04 -0.04 1.69 1.67 2dlzA19 LYS 33 HD3 -0.00 0.02 0.11 -0.04 1.68 1.77 2dlzA19 LYS 33 HE2 -0.01 0.00 -0.06 -0.04 2.99 2.89 2dlzA19 LYS 33 HE3 -0.00 -0.07 -0.01 -0.04 2.99 2.86 2dlzA19 SER 34 H -0.02 0.06 -0.76 -0.55 8.46 7.18 2dlzA19 SER 34 HA -0.02 0.02 0.50 -0.75 4.49 4.23 2dlzA19 SER 34 HB2 -0.12 0.10 0.05 -0.04 3.95 3.94 2dlzA19 SER 34 HB3 -0.09 -0.06 -0.02 -0.04 3.93 3.71 2dlzA19 HIS 35 H -0.03 0.14 -0.09 -0.55 8.41 7.88 2dlzA19 HIS 35 HA -0.01 -0.07 0.34 -0.75 4.63 4.14 2dlzA19 HIS 35 HB2 0.03 0.13 0.27 -0.04 3.26 3.65 2dlzA19 HIS 35 HB3 0.04 -0.13 0.19 -0.04 3.20 3.26 2dlzA19 HIS 35 HD2 0.06 -0.09 -0.13 -0.04 6.97 6.75 2dlzA19 HIS 35 HE1 -0.05 0.01 -0.07 -0.04 7.75 7.59 2dlzA19 ALA 36 H 0.15 0.01 0.17 -0.55 8.40 8.18 2dlzA19 ALA 36 HA 0.05 0.23 0.59 -0.75 4.34 4.46 2dlzA19 ALA 36 HB3 0.04 -0.01 0.12 -0.04 1.41 1.51 2dlzA19 SER 37 H 0.06 0.15 0.12 -0.55 8.46 8.25 2dlzA19 SER 37 HA 0.06 0.25 0.60 -0.75 4.49 4.64 2dlzA19 SER 37 HB2 0.03 0.03 0.20 -0.04 3.95 4.16 2dlzA19 SER 37 HB3 -0.01 -0.05 0.34 -0.04 3.93 4.17 2dlzA19 GLY 38 H 0.15 0.08 -0.73 -0.55 8.43 7.39 2dlzA19 GLY 38 HA2 0.15 0.14 0.54 -0.51 4.01 4.34 2dlzA19 GLY 38 HA3 0.21 -0.01 0.32 -0.51 4.01 4.01 2dlzA19 THR 39 H 0.14 0.25 0.08 -0.55 8.28 8.20 2dlzA19 THR 39 HA 0.11 0.41 0.78 -0.75 4.39 4.94 2dlzA19 THR 39 HB 0.04 0.02 0.19 -0.04 4.32 4.53 2dlzA19 THR 39 HG23 -0.27 0.09 -0.24 -0.04 1.22 0.76 2dlzA19 TYR 40 H 0.12 0.84 0.38 -0.55 8.29 9.09 2dlzA19 TYR 40 HA 0.02 0.19 1.06 -0.75 4.56 5.08 2dlzA19 TYR 40 HB2 -0.05 -0.03 0.00 -0.04 3.06 2.94 2dlzA19 TYR 40 HB3 -0.03 -0.06 -0.15 -0.04 2.98 2.71 2dlzA19 TYR 40 HD2 -0.09 0.05 -0.16 -0.04 7.15 6.91 2dlzA19 TYR 40 HE2 -0.37 0.06 -0.46 -0.04 6.85 6.03 2dlzA19 LEU 41 H 0.13 0.39 0.27 -0.55 8.37 8.62 2dlzA19 LEU 41 HA 0.06 0.13 0.54 -0.75 4.35 4.33 2dlzA19 LEU 41 HB2 -0.05 0.03 0.09 -0.04 1.64 1.66 2dlzA19 LEU 41 HB3 0.05 0.09 -0.43 -0.04 1.64 1.31 2dlzA19 LEU 41 HG 0.02 0.03 -0.15 -0.04 1.64 1.51 2dlzA19 LEU 41 HD13 -0.15 -0.06 -0.34 -0.04 0.93 0.35 2dlzA19 LEU 41 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.69 2dlzA19 ILE 42 H 0.12 0.58 0.34 -0.55 8.25 8.74 2dlzA19 ILE 42 HA 0.02 0.22 1.10 -0.75 4.18 4.76 2dlzA19 ILE 42 HB 0.45 0.02 0.08 -0.04 1.89 2.40 2dlzA19 ILE 42 HG12 0.00 -0.06 -0.12 -0.04 1.49 1.28 2dlzA19 ILE 42 HG13 0.04 0.10 -0.02 -0.04 1.21 1.29 2dlzA19 ILE 42 HG23 -0.07 -0.03 -0.17 -0.04 0.93 0.62 2dlzA19 ILE 42 HD13 -0.10 0.03 -0.26 -0.04 0.88 0.51 2dlzA19 ARG 43 H -0.07 0.90 0.40 -0.55 8.46 9.14 2dlzA19 ARG 43 HA -0.33 -0.06 0.96 -0.75 4.34 4.15 2dlzA19 ARG 43 HB2 -0.23 -0.22 0.04 -0.04 1.90 1.46 2dlzA19 ARG 43 HB3 -0.19 0.04 -0.19 -0.04 1.80 1.42 2dlzA19 ARG 43 HG2 -0.07 0.04 -0.25 -0.04 1.67 1.34 2dlzA19 ARG 43 HG3 -0.10 0.16 -0.42 -0.04 1.67 1.27 2dlzA19 ARG 43 HD2 -0.09 -0.01 -0.46 -0.04 3.22 2.62 2dlzA19 ARG 43 HD3 -0.05 -0.01 -0.24 -0.04 3.22 2.88 2dlzA19 GLU 44 H -0.15 -0.08 0.17 -0.55 8.60 7.99 2dlzA19 GLU 44 HA 0.01 0.32 1.03 -0.75 4.29 4.90 2dlzA19 GLU 44 HB2 0.05 0.02 0.17 -0.04 2.09 2.29 2dlzA19 GLU 44 HB3 -0.01 -0.30 0.31 -0.04 1.99 1.95 2dlzA19 GLU 44 HG2 0.04 -0.07 -0.20 -0.04 2.34 2.06 2dlzA19 GLU 44 HG3 0.11 0.36 0.06 -0.04 2.34 2.82 2dlzA19 ARG 45 H 0.01 0.22 -0.06 -0.55 8.46 8.07 2dlzA19 ARG 45 HA -0.04 0.07 0.46 -0.75 4.34 4.08 2dlzA19 ARG 45 HB2 -0.04 0.02 -0.05 -0.04 1.90 1.79 2dlzA19 ARG 45 HB3 -0.05 -0.09 -0.05 -0.04 1.80 1.56 2dlzA19 ARG 45 HG2 0.01 -0.12 -0.08 -0.04 1.67 1.45 2dlzA19 ARG 45 HG3 0.03 0.19 -0.04 -0.04 1.67 1.81 2dlzA19 ARG 45 HD2 0.03 -0.15 -0.16 -0.04 3.22 2.90 2dlzA19 ARG 45 HD3 0.02 0.16 -0.32 -0.04 3.22 3.04 2dlzA19 PRO 46 HA 0.01 0.10 0.34 -0.51 4.44 4.38 2dlzA19 PRO 46 HB2 -0.00 -0.11 0.17 -0.04 2.28 2.30 2dlzA19 PRO 46 HB3 -0.00 0.08 0.13 -0.04 2.02 2.19 2dlzA19 PRO 46 HG2 -0.02 0.01 -0.02 -0.04 2.03 1.96 2dlzA19 PRO 46 HG3 -0.02 0.03 0.07 -0.04 2.03 2.06 2dlzA19 PRO 46 HD2 -0.04 -0.00 0.17 -0.04 3.68 3.77 2dlzA19 PRO 46 HD3 -0.03 0.30 0.21 -0.04 3.65 4.08 2dlzA19 ALA 47 H 0.00 0.11 0.14 -0.55 8.40 8.11 2dlzA19 ALA 47 HA 0.00 0.03 0.32 -0.75 4.34 3.94 2dlzA19 ALA 47 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 2dlzA19 GLU 48 H 0.01 0.01 0.01 -0.55 8.60 8.08 2dlzA19 GLU 48 HA 0.02 0.03 0.27 -0.75 4.29 3.86 2dlzA19 GLU 48 HB2 0.01 0.03 0.19 -0.04 2.09 2.28 2dlzA19 GLU 48 HB3 0.01 -0.05 0.06 -0.04 1.99 1.98 2dlzA19 GLU 48 HG2 0.01 -0.17 -0.68 -0.04 2.34 1.46 2dlzA19 GLU 48 HG3 0.01 0.13 -0.13 -0.04 2.34 2.31 2dlzA19 ALA 49 H 0.02 0.04 -1.00 -0.55 8.40 6.92 2dlzA19 ALA 49 HA 0.02 0.14 0.83 -0.75 4.34 4.58 2dlzA19 ALA 49 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 2dlzA19 GLU 50 H 0.04 0.07 0.10 -0.55 8.60 8.26 2dlzA19 GLU 50 HA 0.04 -0.06 0.46 -0.75 4.29 3.98 2dlzA19 GLU 50 HB2 0.06 -0.08 0.23 -0.04 2.09 2.26 2dlzA19 GLU 50 HB3 0.08 0.19 0.35 -0.04 1.99 2.57 2dlzA19 GLU 50 HG2 0.06 -0.17 -0.33 -0.04 2.34 1.86 2dlzA19 GLU 50 HG3 0.04 0.05 -0.20 -0.04 2.34 2.19 2dlzA19 ARG 51 H 0.05 0.04 0.26 -0.55 8.46 8.25 2dlzA19 ARG 51 HA 0.12 0.11 0.40 -0.75 4.34 4.22 2dlzA19 ARG 51 HB2 0.04 0.04 0.19 -0.04 1.90 2.13 2dlzA19 ARG 51 HB3 0.01 -0.08 0.10 -0.04 1.80 1.78 2dlzA19 ARG 51 HG2 0.34 -0.07 -0.08 -0.04 1.67 1.82 2dlzA19 ARG 51 HG3 0.15 0.03 0.09 -0.04 1.67 1.90 2dlzA19 ARG 51 HD2 0.03 0.05 0.05 -0.04 3.22 3.30 2dlzA19 ARG 51 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 2dlzA19 PHE 52 H 0.22 0.09 -0.32 -0.55 8.34 7.78 2dlzA19 PHE 52 HA 0.04 0.18 0.96 -0.75 4.62 5.05 2dlzA19 PHE 52 HB2 0.01 -0.03 0.00 -0.04 3.15 3.09 2dlzA19 PHE 52 HB3 0.02 -0.01 -0.07 -0.04 3.06 2.97 2dlzA19 PHE 52 HD2 -0.01 0.03 -0.48 -0.04 7.28 6.79 2dlzA19 PHE 52 HE2 -0.17 -0.03 -0.07 -0.04 7.38 7.07 2dlzA19 PHE 52 HZ 0.33 -0.02 -0.04 -0.04 7.32 7.54 2dlzA19 ALA 53 H 0.01 0.44 0.30 -0.55 8.40 8.60 2dlzA19 ALA 53 HA 0.09 0.12 0.77 -0.75 4.34 4.57 2dlzA19 ALA 53 HB3 0.03 -0.01 -0.13 -0.04 1.41 1.25 2dlzA19 ILE 54 H 0.08 0.67 0.20 -0.55 8.25 8.65 2dlzA19 ILE 54 HA 0.05 0.15 1.05 -0.75 4.18 4.68 2dlzA19 ILE 54 HB 0.05 -0.01 0.17 -0.04 1.89 2.06 2dlzA19 ILE 54 HG12 0.04 -0.02 -0.08 -0.04 1.49 1.39 2dlzA19 ILE 54 HG13 0.09 -0.06 -0.06 -0.04 1.21 1.14 2dlzA19 ILE 54 HG23 0.03 0.04 -0.06 -0.04 0.93 0.90 2dlzA19 ILE 54 HD13 0.10 -0.00 -0.09 -0.04 0.88 0.84 2dlzA19 SER 55 H 0.06 0.54 0.28 -0.55 8.46 8.79 2dlzA19 SER 55 HA 0.01 0.41 1.11 -0.75 4.49 5.27 2dlzA19 SER 55 HB2 0.25 -0.08 -0.19 -0.04 3.95 3.89 2dlzA19 SER 55 HB3 0.08 -0.04 -0.05 -0.04 3.93 3.88 2dlzA19 ILE 56 H -0.05 0.55 0.28 -0.55 8.25 8.47 2dlzA19 ILE 56 HA 0.08 0.31 1.04 -0.75 4.18 4.86 2dlzA19 ILE 56 HB -0.01 -0.02 -0.08 -0.04 1.89 1.74 2dlzA19 ILE 56 HG12 0.01 -0.00 -0.19 -0.04 1.49 1.26 2dlzA19 ILE 56 HG13 0.11 0.01 -0.38 -0.04 1.21 0.90 2dlzA19 ILE 56 HG23 0.08 -0.00 -0.38 -0.04 0.93 0.59 2dlzA19 ILE 56 HD13 -0.03 -0.01 -0.30 -0.04 0.88 0.50 2dlzA19 LYS 57 H 0.09 0.80 0.13 -0.55 8.42 8.89 2dlzA19 LYS 57 HA 0.04 0.11 0.68 -0.75 4.32 4.39 2dlzA19 LYS 57 HB2 0.08 -0.08 -0.11 -0.04 1.87 1.71 2dlzA19 LYS 57 HB3 0.10 -0.04 0.21 -0.04 1.79 2.01 2dlzA19 LYS 57 HG2 0.08 0.32 -0.29 -0.04 1.46 1.53 2dlzA19 LYS 57 HG3 0.05 -0.17 -0.38 -0.04 1.46 0.91 2dlzA19 LYS 57 HD2 0.02 -0.06 -0.50 -0.04 1.69 1.11 2dlzA19 LYS 57 HD3 0.04 -0.01 -0.57 -0.04 1.68 1.09 2dlzA19 LYS 57 HE2 -0.01 -0.24 -0.33 -0.04 2.99 2.37 2dlzA19 LYS 57 HE3 -0.01 -0.03 -0.73 -0.04 2.99 2.18 2dlzA19 PHE 58 H 0.12 0.57 0.12 -0.55 8.34 8.60 2dlzA19 PHE 58 HA 0.01 0.12 0.80 -0.75 4.62 4.79 2dlzA19 PHE 58 HB2 -0.01 0.07 -0.25 -0.04 3.15 2.92 2dlzA19 PHE 58 HB3 -0.03 -0.01 -0.12 -0.04 3.06 2.86 2dlzA19 PHE 58 HD2 -0.02 0.07 -0.07 -0.04 7.28 7.21 2dlzA19 PHE 58 HE2 -0.01 0.12 0.08 -0.04 7.38 7.53 2dlzA19 PHE 58 HZ -0.00 0.03 0.06 -0.04 7.32 7.36 2dlzA19 ASN 59 H -0.59 0.19 0.16 -0.55 8.53 7.74 2dlzA19 ASN 59 HA -0.48 0.04 0.34 -0.75 4.76 3.90 2dlzA19 ASN 59 HB2 -0.92 -0.04 -0.30 -0.04 2.88 1.57 2dlzA19 ASN 59 HB3 -0.17 0.14 0.32 -0.04 2.79 3.04 2dlzA19 ASN 59 HD21 -0.06 0.02 0.07 -0.04 7.03 7.02 2dlzA19 ASN 59 HD22 -0.06 -0.03 0.05 -0.04 7.74 7.66 2dlzA19 ASP 60 H -0.14 0.02 -0.18 -0.55 8.40 7.56 2dlzA19 ASP 60 HA -0.04 0.10 0.16 -0.75 4.63 4.09 2dlzA19 ASP 60 HB2 -0.07 -0.09 -0.21 -0.04 2.71 2.30 2dlzA19 ASP 60 HB3 -0.06 0.16 0.14 -0.04 2.70 2.90 2dlzA19 GLU 61 H -0.04 0.09 -0.65 -0.55 8.60 7.45 2dlzA19 GLU 61 HA -0.02 0.07 0.61 -0.75 4.29 4.20 2dlzA19 GLU 61 HB2 -0.03 0.11 -0.16 -0.04 2.09 1.97 2dlzA19 GLU 61 HB3 -0.02 -0.04 -0.17 -0.04 1.99 1.71 2dlzA19 GLU 61 HG2 -0.02 -0.08 0.03 -0.04 2.34 2.23 2dlzA19 GLU 61 HG3 -0.03 0.30 -0.21 -0.04 2.34 2.36 2dlzA19 VAL 62 H -0.04 0.16 0.03 -0.55 8.24 7.84 2dlzA19 VAL 62 HA -0.07 0.19 0.57 -0.75 4.13 4.06 2dlzA19 VAL 62 HB -0.09 -0.03 0.10 -0.04 2.12 2.07 2dlzA19 VAL 62 HG13 -0.35 -0.01 -0.34 -0.04 0.97 0.22 2dlzA19 VAL 62 HG23 0.01 0.02 -0.13 -0.04 0.95 0.80 2dlzA19 LYS 63 H -0.12 0.65 0.37 -0.55 8.42 8.76 2dlzA19 LYS 63 HA -0.19 0.10 0.76 -0.75 4.32 4.24 2dlzA19 LYS 63 HB2 -0.09 0.06 0.17 -0.04 1.87 1.97 2dlzA19 LYS 63 HB3 -0.18 -0.04 -0.07 -0.04 1.79 1.46 2dlzA19 LYS 63 HG2 -0.12 -0.03 -0.06 -0.04 1.46 1.21 2dlzA19 LYS 63 HG3 -0.12 -0.02 -0.06 -0.04 1.46 1.22 2dlzA19 LYS 63 HD2 -0.04 -0.09 -0.49 -0.04 1.69 1.03 2dlzA19 LYS 63 HD3 0.03 0.09 0.04 -0.04 1.68 1.80 2dlzA19 LYS 63 HE2 0.12 0.25 0.01 -0.04 2.99 3.32 2dlzA19 LYS 63 HE3 0.07 -0.08 -0.09 -0.04 2.99 2.84 2dlzA19 HIS 64 H -0.10 0.20 0.13 -0.55 8.41 8.09 2dlzA19 HIS 64 HA -0.02 0.23 0.90 -0.75 4.63 4.99 2dlzA19 HIS 64 HB2 -0.02 -0.00 0.14 -0.04 3.26 3.33 2dlzA19 HIS 64 HB3 -0.01 -0.02 -0.10 -0.04 3.20 3.03 2dlzA19 HIS 64 HD2 -0.01 0.03 -0.04 -0.04 6.97 6.90 2dlzA19 HIS 64 HE1 -0.00 -0.03 -0.18 -0.04 7.75 7.50 2dlzA19 ILE 65 H 0.04 0.89 0.25 -0.55 8.25 8.88 2dlzA19 ILE 65 HA 0.03 0.11 0.92 -0.75 4.18 4.48 2dlzA19 ILE 65 HB 0.05 -0.03 0.22 -0.04 1.89 2.09 2dlzA19 ILE 65 HG12 -0.16 0.01 -0.09 -0.04 1.49 1.21 2dlzA19 ILE 65 HG13 -0.11 -0.05 -0.28 -0.04 1.21 0.73 2dlzA19 ILE 65 HG23 0.20 0.00 -0.04 -0.04 0.93 1.05 2dlzA19 ILE 65 HD13 -0.07 0.00 -0.06 -0.04 0.88 0.72 2dlzA19 LYS 66 H 0.08 0.18 0.15 -0.55 8.42 8.28 2dlzA19 LYS 66 HA 0.08 0.09 0.53 -0.75 4.32 4.26 2dlzA19 LYS 66 HB2 0.06 0.03 0.15 -0.04 1.87 2.07 2dlzA19 LYS 66 HB3 0.06 0.03 0.16 -0.04 1.79 2.00 2dlzA19 LYS 66 HG2 0.09 -0.04 -0.23 -0.04 1.46 1.23 2dlzA19 LYS 66 HG3 0.07 0.01 0.00 -0.04 1.46 1.49 2dlzA19 LYS 66 HD2 0.10 0.02 0.07 -0.04 1.69 1.83 2dlzA19 LYS 66 HD3 0.08 0.08 0.15 -0.04 1.68 1.95 2dlzA19 LYS 66 HE2 0.14 -0.14 0.17 -0.04 2.99 3.11 2dlzA19 LYS 66 HE3 0.14 -0.11 0.12 -0.04 2.99 3.10 2dlzA19 VAL 67 H 0.10 0.66 0.41 -0.55 8.24 8.86 2dlzA19 VAL 67 HA 0.09 0.20 1.01 -0.75 4.13 4.67 2dlzA19 VAL 67 HB 0.20 -0.06 0.02 -0.04 2.12 2.23 2dlzA19 VAL 67 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.83 2dlzA19 VAL 67 HG23 0.15 0.00 -0.28 -0.04 0.95 0.78 2dlzA19 VAL 68 H -0.01 0.60 0.36 -0.55 8.24 8.64 2dlzA19 VAL 68 HA -0.03 0.10 0.86 -0.75 4.13 4.31 2dlzA19 VAL 68 HB -0.14 -0.01 0.08 -0.04 2.12 2.01 2dlzA19 VAL 68 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.76 2dlzA19 VAL 68 HG23 0.04 0.01 -0.04 -0.04 0.95 0.92 2dlzA19 GLU 69 H -0.06 0.19 0.16 -0.55 8.60 8.34 2dlzA19 GLU 69 HA -0.12 0.49 1.13 -0.75 4.29 5.04 2dlzA19 GLU 69 HB2 -0.11 -0.03 0.17 -0.04 2.09 2.08 2dlzA19 GLU 69 HB3 -0.12 -0.01 0.05 -0.04 1.99 1.86 2dlzA19 GLU 69 HG2 -0.18 0.03 -0.08 -0.04 2.34 2.07 2dlzA19 GLU 69 HG3 -0.18 -0.02 -0.31 -0.04 2.34 1.80 2dlzA19 LYS 70 H -0.03 0.53 0.15 -0.55 8.42 8.52 2dlzA19 LYS 70 HA -0.04 0.14 0.84 -0.75 4.32 4.51 2dlzA19 LYS 70 HB2 0.02 0.07 -0.13 -0.04 1.87 1.79 2dlzA19 LYS 70 HB3 0.11 -0.01 -0.05 -0.04 1.79 1.79 2dlzA19 LYS 70 HG2 0.02 -0.10 0.05 -0.04 1.46 1.39 2dlzA19 LYS 70 HG3 0.05 0.04 -0.03 -0.04 1.46 1.47 2dlzA19 LYS 70 HD2 0.20 0.00 -0.59 -0.04 1.69 1.26 2dlzA19 LYS 70 HD3 0.10 0.01 -0.15 -0.04 1.68 1.60 2dlzA19 LYS 70 HE2 0.10 0.03 -0.08 -0.04 2.99 2.99 2dlzA19 LYS 70 HE3 0.16 -0.03 -0.11 -0.04 2.99 2.97 2dlzA19 ASP 71 H -0.08 0.20 0.13 -0.55 8.40 8.10 2dlzA19 ASP 71 HA -0.20 0.05 0.31 -0.75 4.63 4.04 2dlzA19 ASP 71 HB2 0.28 0.17 -0.21 -0.04 2.71 2.91 2dlzA19 ASP 71 HB3 0.03 0.03 0.18 -0.04 2.70 2.90 2dlzA19 ASN 72 H -0.31 0.03 -0.24 -0.55 8.53 7.47 2dlzA19 ASN 72 HA -0.33 -0.02 0.20 -0.75 4.76 3.85 2dlzA19 ASN 72 HB2 -1.23 0.23 -0.03 -0.04 2.88 1.80 2dlzA19 ASN 72 HB3 -0.56 -0.01 0.18 -0.04 2.79 2.37 2dlzA19 ASN 72 HD21 -0.29 0.03 -0.03 -0.04 7.03 6.70 2dlzA19 ASN 72 HD22 -0.19 -0.02 -0.06 -0.04 7.74 7.43 2dlzA19 TRP 73 H -0.16 0.09 -0.52 -0.55 7.97 6.83 2dlzA19 TRP 73 HA 0.05 0.29 0.86 -0.75 4.62 5.06 2dlzA19 TRP 73 HB2 0.14 0.05 -0.02 -0.04 3.23 3.37 2dlzA19 TRP 73 HB3 0.15 -0.11 -0.03 -0.04 3.23 3.20 2dlzA19 TRP 73 HD1 0.05 -0.09 -0.03 -0.04 7.22 7.11 2dlzA19 TRP 73 HE1 0.01 -0.13 0.01 -0.04 10.20 10.05 2dlzA19 TRP 73 HE3 0.05 0.04 0.14 -0.04 7.59 7.78 2dlzA19 TRP 73 HZ2 0.01 -0.07 -0.01 -0.04 7.44 7.32 2dlzA19 TRP 73 HZ3 0.03 -0.09 0.08 -0.04 7.13 7.12 2dlzA19 TRP 73 HH2 0.01 -0.07 0.01 -0.04 7.19 7.10 2dlzA19 ILE 74 H 0.35 0.54 0.16 -0.55 8.25 8.75 2dlzA19 ILE 74 HA -0.10 0.42 1.10 -0.75 4.18 4.84 2dlzA19 ILE 74 HB 0.11 -0.11 -0.11 -0.04 1.89 1.73 2dlzA19 ILE 74 HG12 -0.13 0.05 -0.10 -0.04 1.49 1.27 2dlzA19 ILE 74 HG13 -0.05 0.09 -0.38 -0.04 1.21 0.83 2dlzA19 ILE 74 HG23 0.05 0.00 -0.26 -0.04 0.93 0.68 2dlzA19 ILE 74 HD13 -0.13 -0.06 -0.02 -0.04 0.88 0.62 2dlzA19 HIS 75 H -0.26 0.54 0.33 -0.55 8.41 8.47 2dlzA19 HIS 75 HA 0.18 0.13 0.52 -0.75 4.63 4.71 2dlzA19 HIS 75 HB2 0.03 -0.18 0.10 -0.04 3.26 3.17 2dlzA19 HIS 75 HB3 0.01 0.27 0.16 -0.04 3.20 3.60 2dlzA19 HIS 75 HD2 0.10 -0.06 -0.36 -0.04 6.97 6.61 2dlzA19 HIS 75 HE1 0.05 0.01 -0.15 -0.04 7.75 7.62 2dlzA19 ILE 76 H 0.26 0.24 0.22 -0.55 8.25 8.42 2dlzA19 ILE 76 HA 0.15 0.15 0.90 -0.75 4.18 4.63 2dlzA19 ILE 76 HB 0.18 0.04 0.11 -0.04 1.89 2.18 2dlzA19 ILE 76 HG12 0.28 -0.06 0.03 -0.04 1.49 1.70 2dlzA19 ILE 76 HG13 0.15 0.01 -0.19 -0.04 1.21 1.14 2dlzA19 ILE 76 HG23 0.17 0.05 -0.15 -0.04 0.93 0.96 2dlzA19 ILE 76 HD13 0.23 0.02 -0.05 -0.04 0.88 1.04 2dlzA19 THR 77 H 0.12 0.22 0.15 -0.55 8.28 8.22 2dlzA19 THR 77 HA 0.06 0.05 0.31 -0.75 4.39 4.05 2dlzA19 THR 77 HB -0.00 -0.02 0.02 -0.04 4.32 4.28 2dlzA19 THR 77 HG23 -0.15 0.08 -0.12 -0.04 1.22 0.99 2dlzA19 GLU 78 H 0.14 -0.10 -0.80 -0.55 8.60 7.30 2dlzA19 GLU 78 HA -0.05 -0.09 0.15 -0.75 4.29 3.55 2dlzA19 GLU 78 HB2 -0.01 0.09 -0.22 -0.04 2.09 1.91 2dlzA19 GLU 78 HB3 -0.06 0.02 0.12 -0.04 1.99 2.03 2dlzA19 GLU 78 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.26 2dlzA19 GLU 78 HG3 0.08 -0.09 -0.11 -0.04 2.34 2.19 2dlzA19 ALA 79 H 0.00 0.37 -0.08 -0.55 8.40 8.15 2dlzA19 ALA 79 HA -0.08 0.21 0.79 -0.75 4.34 4.51 2dlzA19 ALA 79 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.36 2dlzA19 LYS 80 H -0.11 -0.01 0.01 -0.55 8.42 7.75 2dlzA19 LYS 80 HA -0.34 0.06 0.39 -0.75 4.32 3.67 2dlzA19 LYS 80 HB2 -0.30 0.25 0.04 -0.04 1.87 1.81 2dlzA19 LYS 80 HB3 -0.36 -0.09 -0.12 -0.04 1.79 1.19 2dlzA19 LYS 80 HG2 -1.17 -0.04 -0.12 -0.04 1.46 0.09 2dlzA19 LYS 80 HG3 -1.18 0.12 -0.42 -0.04 1.46 -0.06 2dlzA19 LYS 80 HD2 -0.50 0.01 0.00 -0.04 1.69 1.16 2dlzA19 LYS 80 HD3 -0.38 0.00 0.08 -0.04 1.68 1.35 2dlzA19 LYS 80 HE2 -0.27 0.02 -0.01 -0.04 2.99 2.70 2dlzA19 LYS 80 HE3 -0.30 -0.03 -0.01 -0.04 2.99 2.61 2dlzA19 LYS 81 H -0.45 0.17 0.06 -0.55 8.42 7.64 2dlzA19 LYS 81 HA -0.10 0.06 0.50 -0.75 4.32 4.02 2dlzA19 LYS 81 HB2 -0.20 0.03 -0.03 -0.04 1.87 1.63 2dlzA19 LYS 81 HB3 -0.43 -0.01 0.04 -0.04 1.79 1.35 2dlzA19 LYS 81 HG2 -0.49 -0.00 -0.41 -0.04 1.46 0.52 2dlzA19 LYS 81 HG3 -0.64 0.04 -0.07 -0.04 1.46 0.74 2dlzA19 LYS 81 HD2 -0.46 -0.10 0.18 -0.04 1.69 1.27 2dlzA19 LYS 81 HD3 -0.41 -0.00 0.02 -0.04 1.68 1.24 2dlzA19 LYS 81 HE2 -0.30 0.02 0.01 -0.04 2.99 2.68 2dlzA19 LYS 81 HE3 -0.38 0.02 -0.02 -0.04 2.99 2.58 2dlzA19 PHE 82 H 0.17 0.44 0.28 -0.55 8.34 8.69 2dlzA19 PHE 82 HA -0.09 0.19 0.96 -0.75 4.62 4.92 2dlzA19 PHE 82 HB2 -0.01 0.21 0.18 -0.04 3.15 3.48 2dlzA19 PHE 82 HB3 -0.02 -0.22 0.07 -0.04 3.06 2.84 2dlzA19 PHE 82 HD2 -0.12 -0.03 0.01 -0.04 7.28 7.11 2dlzA19 PHE 82 HE2 -0.40 -0.00 -0.05 -0.04 7.38 6.89 2dlzA19 PHE 82 HZ -1.78 0.02 -0.07 -0.04 7.32 5.45 2dlzA19 ASP 83 H 0.19 0.18 0.17 -0.55 8.40 8.39 2dlzA19 ASP 83 HA 0.37 0.14 0.40 -0.75 4.63 4.79 2dlzA19 ASP 83 HB2 0.15 0.04 0.18 -0.04 2.71 3.04 2dlzA19 ASP 83 HB3 0.18 -0.11 0.06 -0.04 2.70 2.79 2dlzA19 SER 84 H 0.22 0.05 -0.35 -0.55 8.46 7.83 2dlzA19 SER 84 HA 0.17 0.19 0.35 -0.75 4.49 4.44 2dlzA19 SER 84 HB2 0.24 -0.06 -0.25 -0.04 3.95 3.83 2dlzA19 SER 84 HB3 0.28 -0.21 0.12 -0.04 3.93 4.08 2dlzA19 LEU 85 H -0.04 0.23 0.08 -0.55 8.37 8.10 2dlzA19 LEU 85 HA -0.02 0.13 0.32 -0.75 4.35 4.02 2dlzA19 LEU 85 HB2 -0.07 0.06 0.05 -0.04 1.64 1.64 2dlzA19 LEU 85 HB3 -0.57 -0.04 0.07 -0.04 1.64 1.06 2dlzA19 LEU 85 HG -0.04 0.01 -0.33 -0.04 1.64 1.24 2dlzA19 LEU 85 HD13 0.05 0.01 -0.08 -0.04 0.93 0.87 2dlzA19 LEU 85 HD23 0.18 0.01 -0.09 -0.04 0.89 0.95 2dlzA19 LEU 86 H 0.20 0.08 -0.22 -0.55 8.37 7.88 2dlzA19 LEU 86 HA 0.03 0.12 0.31 -0.75 4.35 4.05 2dlzA19 LEU 86 HB2 0.43 0.01 0.02 -0.04 1.64 2.06 2dlzA19 LEU 86 HB3 0.21 -0.07 0.00 -0.04 1.64 1.74 2dlzA19 LEU 86 HG 0.11 0.03 -0.22 -0.04 1.64 1.52 2dlzA19 LEU 86 HD13 0.18 0.01 -0.01 -0.04 0.93 1.07 2dlzA19 LEU 86 HD23 0.26 0.01 -0.05 -0.04 0.89 1.07 2dlzA19 GLU 87 H 0.06 0.04 -0.27 -0.55 8.60 7.88 2dlzA19 GLU 87 HA -0.08 0.10 0.37 -0.75 4.29 3.91 2dlzA19 GLU 87 HB2 0.10 -0.14 0.14 -0.04 2.09 2.15 2dlzA19 GLU 87 HB3 0.04 0.09 0.00 -0.04 1.99 2.08 2dlzA19 GLU 87 HG2 0.06 0.08 0.05 -0.04 2.34 2.49 2dlzA19 GLU 87 HG3 0.11 -0.02 0.04 -0.04 2.34 2.43 2dlzA19 LEU 88 H -0.22 0.44 -0.14 -0.55 8.37 7.90 2dlzA19 LEU 88 HA -1.64 0.05 0.36 -0.75 4.35 2.37 2dlzA19 LEU 88 HB2 -0.04 0.05 0.04 -0.04 1.64 1.66 2dlzA19 LEU 88 HB3 -0.13 0.04 0.09 -0.04 1.64 1.60 2dlzA19 LEU 88 HG -0.23 0.00 0.00 -0.04 1.64 1.37 2dlzA19 LEU 88 HD13 0.20 0.00 -0.15 -0.04 0.93 0.95 2dlzA19 LEU 88 HD23 0.08 0.02 -0.32 -0.04 0.89 0.63 2dlzA19 VAL 89 H -0.28 0.61 -0.25 -0.55 8.24 7.77 2dlzA19 VAL 89 HA -0.27 0.02 0.41 -0.75 4.13 3.53 2dlzA19 VAL 89 HB -0.39 0.09 0.15 -0.04 2.12 1.93 2dlzA19 VAL 89 HG13 -0.77 -0.01 -0.15 -0.04 0.97 0.00 2dlzA19 VAL 89 HG23 -0.47 -0.06 -0.11 -0.04 0.95 0.27 2dlzA19 GLU 90 H -0.26 0.65 0.02 -0.55 8.60 8.46 2dlzA19 GLU 90 HA -0.23 0.04 0.36 -0.75 4.29 3.71 2dlzA19 GLU 90 HB2 -0.15 0.06 0.15 -0.04 2.09 2.11 2dlzA19 GLU 90 HB3 -0.12 -0.01 -0.01 -0.04 1.99 1.81 2dlzA19 GLU 90 HG2 -0.10 -0.02 0.02 -0.04 2.34 2.21 2dlzA19 GLU 90 HG3 -0.08 0.09 -0.01 -0.04 2.34 2.31 2dlzA19 TYR 91 H -0.35 0.53 -0.27 -0.55 8.29 7.65 2dlzA19 TYR 91 HA -0.38 0.00 0.37 -0.75 4.56 3.80 2dlzA19 TYR 91 HB2 -0.79 0.04 0.10 -0.04 3.06 2.36 2dlzA19 TYR 91 HB3 -0.93 0.11 0.12 -0.04 2.98 2.24 2dlzA19 TYR 91 HD2 -0.05 0.01 -0.07 -0.04 7.15 7.00 2dlzA19 TYR 91 HE2 0.15 -0.01 -0.04 -0.04 6.85 6.91 2dlzA19 TYR 92 H -0.40 0.40 -0.12 -0.55 8.29 7.63 2dlzA19 TYR 92 HA -0.16 0.33 0.61 -0.75 4.56 4.59 2dlzA19 TYR 92 HB2 -0.22 0.04 0.13 -0.04 3.06 2.97 2dlzA19 TYR 92 HB3 -0.16 -0.06 0.06 -0.04 2.98 2.78 2dlzA19 TYR 92 HD2 -0.00 0.08 -0.06 -0.04 7.15 7.12 2dlzA19 TYR 92 HE2 0.15 -0.06 -0.05 -0.04 6.85 6.84 2dlzA19 GLN 93 H -0.27 0.56 -0.17 -0.55 8.47 8.04 2dlzA19 GLN 93 HA -0.34 -0.03 0.30 -0.75 4.36 3.54 2dlzA19 GLN 93 HB2 -0.26 0.15 0.17 -0.04 2.15 2.17 2dlzA19 GLN 93 HB3 -0.22 -0.02 0.04 -0.04 2.02 1.77 2dlzA19 GLN 93 HG2 -0.41 0.07 -0.04 -0.04 2.40 1.98 2dlzA19 GLN 93 HG3 -0.28 -0.17 -0.25 -0.04 2.39 1.65 2dlzA19 GLN 93 HE21 -0.27 -0.10 -0.10 -0.04 6.97 6.46 2dlzA19 GLN 93 HE22 0.05 0.00 -0.08 -0.04 7.69 7.63 2dlzA19 CYS 94 H -0.43 0.07 -0.96 -0.55 8.50 6.63 2dlzA19 CYS 94 HA -0.17 0.16 0.87 -0.75 4.58 4.68 2dlzA19 CYS 94 HB2 -0.53 0.08 0.02 -0.04 2.97 2.50 2dlzA19 CYS 94 HB3 -0.16 -0.08 -0.03 -0.04 2.97 2.67 2dlzA19 HIS 95 H -0.56 0.33 0.19 -0.55 8.41 7.82 2dlzA19 HIS 95 HA -0.12 0.03 0.86 -0.75 4.63 4.65 2dlzA19 HIS 95 HB2 -0.23 -0.02 0.06 -0.04 3.26 3.03 2dlzA19 HIS 95 HB3 -0.20 -0.08 0.09 -0.04 3.20 2.97 2dlzA19 HIS 95 HD2 -0.20 0.02 -0.24 -0.04 6.97 6.50 2dlzA19 HIS 95 HE1 -0.55 -0.09 0.03 -0.04 7.75 7.09 2dlzA19 SER 96 H 0.01 0.08 0.14 -0.55 8.46 8.15 2dlzA19 SER 96 HA -0.08 0.23 0.14 -0.75 4.49 4.02 2dlzA19 SER 96 HB2 -0.06 0.09 0.01 -0.04 3.95 3.96 2dlzA19 SER 96 HB3 -0.03 -0.01 0.10 -0.04 3.93 3.96 2dlzA19 LEU 97 H -0.17 0.22 0.25 -0.55 8.37 8.13 2dlzA19 LEU 97 HA -0.21 0.12 0.64 -0.75 4.35 4.15 2dlzA19 LEU 97 HB2 -0.24 0.02 0.09 -0.04 1.64 1.46 2dlzA19 LEU 97 HB3 -0.15 -0.04 0.17 -0.04 1.64 1.57 2dlzA19 LEU 97 HG -0.47 0.11 0.02 -0.04 1.64 1.26 2dlzA19 LEU 97 HD13 -0.25 -0.02 -0.07 -0.04 0.93 0.55 2dlzA19 LEU 97 HD23 -1.18 -0.01 0.02 -0.04 0.89 -0.33 2dlzA19 LYS 98 H -0.06 -0.06 -0.61 -0.55 8.42 7.14 2dlzA19 LYS 98 HA -0.02 0.58 0.30 -0.75 4.32 4.43 2dlzA19 LYS 98 HB2 -0.01 0.05 -0.05 -0.04 1.87 1.81 2dlzA19 LYS 98 HB3 -0.05 -0.09 0.05 -0.04 1.79 1.67 2dlzA19 LYS 98 HG2 -0.01 -0.08 -0.04 -0.04 1.46 1.29 2dlzA19 LYS 98 HG3 -0.01 0.07 -0.36 -0.04 1.46 1.13 2dlzA19 LYS 98 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.58 2dlzA19 LYS 98 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.58 2dlzA19 LYS 98 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2dlzA19 LYS 98 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2dlzA19 GLU 99 H 0.02 0.15 -0.22 -0.55 8.60 8.00 2dlzA19 GLU 99 HA -0.00 0.04 0.24 -0.75 4.29 3.82 2dlzA19 GLU 99 HB2 0.13 -0.02 0.01 -0.04 2.09 2.17 2dlzA19 GLU 99 HB3 0.06 0.04 -0.06 -0.04 1.99 1.99 2dlzA19 GLU 99 HG2 0.04 -0.06 0.02 -0.04 2.34 2.29 2dlzA19 GLU 99 HG3 0.12 0.04 -0.00 -0.04 2.34 2.45 2dlzA19 SER 100 H -0.02 0.06 -0.44 -0.55 8.46 7.51 2dlzA19 SER 100 HA -0.23 0.09 0.48 -0.75 4.49 4.08 2dlzA19 SER 100 HB2 -0.10 0.04 0.06 -0.04 3.95 3.91 2dlzA19 SER 100 HB3 -0.67 -0.03 -0.07 -0.04 3.93 3.12 2dlzA19 PHE 101 H 0.00 0.47 -0.09 -0.55 8.34 8.17 2dlzA19 PHE 101 HA -0.01 0.13 0.96 -0.75 4.62 4.94 2dlzA19 PHE 101 HB2 -0.07 0.08 0.20 -0.04 3.15 3.32 2dlzA19 PHE 101 HB3 -0.02 -0.11 0.07 -0.04 3.06 2.96 2dlzA19 PHE 101 HD2 -0.05 0.03 -0.00 -0.04 7.28 7.22 2dlzA19 PHE 101 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 2dlzA19 PHE 101 HZ 0.02 -0.06 -0.01 -0.04 7.32 7.22 2dlzA19 LYS 102 H 0.04 0.20 0.04 -0.55 8.42 8.15 2dlzA19 LYS 102 HA 0.02 0.08 0.32 -0.75 4.32 3.99 2dlzA19 LYS 102 HB2 0.02 -0.01 0.01 -0.04 1.87 1.85 2dlzA19 LYS 102 HB3 0.01 0.07 0.07 -0.04 1.79 1.90 2dlzA19 LYS 102 HG2 0.04 0.02 0.08 -0.04 1.46 1.56 2dlzA19 LYS 102 HG3 0.05 -0.03 -0.09 -0.04 1.46 1.35 2dlzA19 LYS 102 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.63 2dlzA19 LYS 102 HD3 0.02 0.00 -0.05 -0.04 1.68 1.61 2dlzA19 LYS 102 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 2dlzA19 LYS 102 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 2dlzA19 GLN 103 H 0.11 -0.01 -0.50 -0.55 8.47 7.52 2dlzA19 GLN 103 HA 0.07 0.09 0.41 -0.75 4.36 4.17 2dlzA19 GLN 103 HB2 0.09 -0.05 0.00 -0.04 2.15 2.15 2dlzA19 GLN 103 HB3 0.07 0.03 -0.05 -0.04 2.02 2.02 2dlzA19 GLN 103 HG2 0.05 0.03 0.00 -0.04 2.40 2.45 2dlzA19 GLN 103 HG3 0.07 -0.04 -0.02 -0.04 2.39 2.36 2dlzA19 GLN 103 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 2dlzA19 GLN 103 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 2dlzA19 LEU 104 H 0.07 0.43 -0.31 -0.55 8.37 8.01 2dlzA19 LEU 104 HA -0.11 0.12 0.79 -0.75 4.35 4.39 2dlzA19 LEU 104 HB2 -0.06 -0.08 -0.02 -0.04 1.64 1.45 2dlzA19 LEU 104 HB3 -0.07 0.06 0.05 -0.04 1.64 1.63 2dlzA19 LEU 104 HG -0.45 -0.03 -0.16 -0.04 1.64 0.96 2dlzA19 LEU 104 HD13 0.04 0.01 -0.08 -0.04 0.93 0.85 2dlzA19 LEU 104 HD23 -0.17 -0.01 -0.09 -0.04 0.89 0.58 2dlzA19 ASP 105 H -0.74 0.24 -0.03 -0.55 8.40 7.32 2dlzA19 ASP 105 HA -0.22 0.01 0.86 -0.75 4.63 4.54 2dlzA19 ASP 105 HB2 -0.06 -0.03 0.04 -0.04 2.71 2.61 2dlzA19 ASP 105 HB3 -0.05 0.11 -0.13 -0.04 2.70 2.60 2dlzA19 THR 106 H -0.31 0.03 0.09 -0.55 8.28 7.54 2dlzA19 THR 106 HA -0.15 0.13 0.45 -0.75 4.39 4.07 2dlzA19 THR 106 HB -0.71 0.12 -0.27 -0.04 4.32 3.42 2dlzA19 THR 106 HG23 -0.28 -0.02 -0.39 -0.04 1.22 0.50 2dlzA19 THR 107 H -0.10 0.24 0.06 -0.55 8.28 7.93 2dlzA19 THR 107 HA -0.16 0.18 0.79 -0.75 4.39 4.44 2dlzA19 THR 107 HB -0.17 0.25 -0.37 -0.04 4.32 4.00 2dlzA19 THR 107 HG23 -0.09 0.08 -0.80 -0.04 1.22 0.38 2dlzA19 LEU 108 H -0.31 0.15 -0.14 -0.55 8.37 7.52 2dlzA19 LEU 108 HA -0.45 -0.07 0.21 -0.75 4.35 3.27 2dlzA19 LEU 108 HB2 -0.85 0.05 0.06 -0.04 1.64 0.86 2dlzA19 LEU 108 HB3 -3.23 -0.02 -0.10 -0.04 1.64 -1.75 2dlzA19 LEU 108 HG -0.40 0.03 -0.15 -0.04 1.64 1.07 2dlzA19 LEU 108 HD13 -0.57 0.02 -0.05 -0.04 0.93 0.29 2dlzA19 LEU 108 HD23 -0.29 -0.01 -0.10 -0.04 0.89 0.44 2dlzA19 LYS 109 H -0.01 0.12 0.22 -0.55 8.42 8.20 2dlzA19 LYS 109 HA -0.26 0.16 0.86 -0.75 4.32 4.33 2dlzA19 LYS 109 HB2 -0.10 0.06 0.37 -0.04 1.87 2.16 2dlzA19 LYS 109 HB3 -1.01 -0.07 0.11 -0.04 1.79 0.78 2dlzA19 LYS 109 HG2 -0.28 -0.05 0.07 -0.04 1.46 1.16 2dlzA19 LYS 109 HG3 -0.15 0.23 0.04 -0.04 1.46 1.54 2dlzA19 LYS 109 HD2 0.03 -0.01 0.12 -0.04 1.69 1.79 2dlzA19 LYS 109 HD3 0.02 -0.07 0.04 -0.04 1.68 1.63 2dlzA19 LYS 109 HE2 0.00 -0.03 0.04 -0.04 2.99 2.95 2dlzA19 LYS 109 HE3 -0.04 0.03 0.06 -0.04 2.99 3.00 2dlzA19 TYR 110 H 0.11 0.49 0.30 -0.55 8.29 8.64 2dlzA19 TYR 110 HA 0.13 0.20 0.98 -0.75 4.56 5.12 2dlzA19 TYR 110 HB2 -0.02 -0.04 0.03 -0.04 3.06 2.99 2dlzA19 TYR 110 HB3 0.01 0.07 0.10 -0.04 2.98 3.11 2dlzA19 TYR 110 HD2 0.04 -0.01 -0.07 -0.04 7.15 7.07 2dlzA19 TYR 110 HE2 0.04 -0.03 -0.03 -0.04 6.85 6.79 2dlzA19 PRO 111 HA -0.55 0.16 0.48 -0.51 4.44 4.02 2dlzA19 PRO 111 HB2 0.06 0.11 -0.01 -0.04 2.28 2.40 2dlzA19 PRO 111 HB3 0.09 -0.09 0.03 -0.04 2.02 2.01 2dlzA19 PRO 111 HG2 0.02 0.11 0.01 -0.04 2.03 2.13 2dlzA19 PRO 111 HG3 0.11 -0.04 0.05 -0.04 2.03 2.10 2dlzA19 PRO 111 HD2 0.18 0.10 0.23 -0.04 3.68 4.15 2dlzA19 PRO 111 HD3 0.18 0.17 0.19 -0.04 3.65 4.15 2dlzA19 TYR 112 H 0.21 0.03 0.16 -0.55 8.29 8.14 2dlzA19 TYR 112 HA -0.18 0.12 0.45 -0.75 4.56 4.19 2dlzA19 TYR 112 HB2 0.02 -0.06 0.02 -0.04 3.06 3.00 2dlzA19 TYR 112 HB3 -0.03 0.01 0.03 -0.04 2.98 2.95 2dlzA19 TYR 112 HD2 0.02 -0.09 -0.02 -0.04 7.15 7.02 2dlzA19 TYR 112 HE2 0.00 0.09 -0.00 -0.04 6.85 6.90 2dlzA19 SER 113 H 0.19 0.08 0.03 -0.55 8.46 8.22 2dlzA19 SER 113 HA -0.09 0.12 0.48 -0.75 4.49 4.25 2dlzA19 SER 113 HB2 -0.04 0.05 0.10 -0.04 3.95 4.01 2dlzA19 SER 113 HB3 0.18 0.01 0.11 -0.04 3.93 4.19 2dlzA19 GLY 114 H -0.43 0.38 0.27 -0.55 8.43 8.11 2dlzA19 GLY 114 HA2 -0.37 0.22 0.90 -0.51 4.01 4.25 2dlzA19 GLY 114 HA3 -0.37 0.05 0.35 -0.51 4.01 3.53 2dlzA19 PRO 115 HA -0.03 0.11 0.41 -0.51 4.44 4.42 2dlzA19 PRO 115 HB2 -0.01 -0.00 0.07 -0.04 2.28 2.29 2dlzA19 PRO 115 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 2dlzA19 PRO 115 HG2 -0.00 -0.00 0.01 -0.04 2.03 2.00 2dlzA19 PRO 115 HG3 0.02 0.05 0.08 -0.04 2.03 2.13 2dlzA19 PRO 115 HD2 -0.00 0.12 0.24 -0.04 3.68 4.00 2dlzA19 PRO 115 HD3 0.01 0.16 0.21 -0.04 3.65 3.99 2dlzA19 SER 116 H -0.06 -0.04 -0.75 -0.55 8.46 7.07 2dlzA19 SER 116 HA 0.00 -0.02 0.32 -0.75 4.49 4.04 2dlzA19 SER 116 HB2 0.00 -0.00 0.07 -0.04 3.95 3.98 2dlzA19 SER 116 HB3 -0.03 0.12 0.02 -0.04 3.93 3.99 2dlzA19 SER 117 H 0.01 0.08 0.11 -0.55 8.46 8.11 2dlzA19 SER 117 HA -0.00 0.28 0.85 -0.75 4.49 4.86 2dlzA19 SER 117 HB2 0.00 0.04 0.09 -0.04 3.95 4.04 2dlzA19 SER 117 HB3 0.01 -0.04 0.17 -0.04 3.93 4.03 2dlzA19 GLY 118 H 0.01 0.17 -0.47 -0.55 8.43 7.60 2dlzA19 GLY 118 HA2 0.01 0.09 0.10 -0.51 4.01 3.70 2dlzA19 GLY 118 HA3 0.03 0.17 0.43 -0.51 4.01 4.13