============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 15 1.040 65.756 82.031 171.469 -99.200 -91.000 TRP6 15 1.020 64.167 83.466 172.437 -99.200 -91.000 TYR 44 0.840 41.199 61.758 140.428 -99.200 -91.000 TYR 51 0.840 40.979 71.284 160.119 -99.200 -91.000 HIS 66 0.900 30.919 62.264 149.651 -99.200 -91.000 PHE 67 1.000 30.991 65.216 155.149 -99.200 -91.000 PHE 81 1.000 45.849 66.004 150.933 -99.200 -91.000 PHE 84 1.000 48.428 61.058 152.418 -99.200 -91.000 PHE 96 1.000 53.614 66.884 156.794 -99.200 -91.000 TRP 120 1.040 50.573 94.423 138.217 -99.200 -91.000 TRP6 120 1.020 50.665 92.087 138.079 -99.200 -91.000 PHE 122 1.000 53.201 99.241 136.219 -99.200 -91.000 HIS 129 0.900 61.869 118.528 140.359 -99.200 -91.000 TRP 134 1.040 50.556 115.233 141.604 -99.200 -91.000 TRP6 134 1.020 50.958 116.923 143.201 -99.200 -91.000 HIS 135 0.900 52.168 110.182 145.835 -99.200 -91.000 TYR 151 0.840 52.691 94.858 123.575 -99.200 -91.000 HIS 159 0.900 40.430 90.543 144.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dllB1 MET 1 HA -0.07 0.02 0.17 -0.75 4.52 3.90 3dllB1 MET 1 HB2 -0.06 0.02 0.06 -0.04 2.15 2.12 3dllB1 MET 1 HB3 -0.13 -0.12 0.17 -0.04 2.03 1.90 3dllB1 MET 1 HG2 -0.26 -0.05 -0.05 -0.04 2.63 2.23 3dllB1 MET 1 HG3 -0.06 0.03 -0.14 -0.04 2.56 2.35 3dllB1 MET 1 HE3 0.00 0.03 -0.05 -0.04 2.10 2.04 3dllB1 LYS 2 H -0.37 0.01 0.10 -0.55 8.42 7.61 3dllB1 LYS 2 HA -2.43 -0.03 0.38 -0.75 4.32 1.49 3dllB1 LYS 2 HB2 -0.42 -0.01 0.04 -0.04 1.87 1.44 3dllB1 LYS 2 HB3 -0.46 0.02 0.08 -0.04 1.79 1.39 3dllB1 LYS 2 HG2 -0.48 -0.06 0.10 -0.04 1.46 0.99 3dllB1 LYS 2 HG3 -0.24 0.00 0.10 -0.04 1.46 1.28 3dllB1 LYS 2 HD2 -0.13 0.08 0.05 -0.04 1.69 1.64 3dllB1 LYS 2 HD3 0.07 0.00 0.07 -0.04 1.68 1.78 3dllB1 LYS 2 HE2 0.42 -0.06 0.06 -0.04 2.99 3.37 3dllB1 LYS 2 HE3 0.06 0.02 0.03 -0.04 2.99 3.05 3dllB1 GLY 3 H -0.27 0.20 0.26 -0.55 8.43 8.08 3dllB1 GLY 3 HA2 0.40 0.04 0.42 -0.51 4.01 4.36 3dllB1 GLY 3 HA3 0.69 0.15 0.51 -0.51 4.01 4.84 3dllB1 ILE 4 H 0.36 0.64 0.37 -0.55 8.25 9.07 3dllB1 ILE 4 HA 0.09 0.08 0.41 -0.75 4.18 4.00 3dllB1 ILE 4 HB 0.16 0.13 -0.17 -0.04 1.89 1.97 3dllB1 ILE 4 HG12 0.00 0.23 -0.00 -0.04 1.49 1.68 3dllB1 ILE 4 HG13 0.05 -0.05 0.09 -0.04 1.21 1.25 3dllB1 ILE 4 HG23 0.20 -0.04 -0.30 -0.04 0.93 0.75 3dllB1 ILE 4 HD13 0.06 0.07 -0.21 -0.04 0.88 0.76 3dllB1 LEU 5 H 0.03 0.20 0.12 -0.55 8.37 8.18 3dllB1 LEU 5 HA -0.03 0.32 1.08 -0.75 4.35 4.96 3dllB1 LEU 5 HB2 0.01 -0.04 0.03 -0.04 1.64 1.60 3dllB1 LEU 5 HB3 -0.20 0.05 0.00 -0.04 1.64 1.45 3dllB1 LEU 5 HG 0.09 0.06 -0.08 -0.04 1.64 1.68 3dllB1 LEU 5 HD13 0.32 0.04 -0.44 -0.04 0.93 0.82 3dllB1 LEU 5 HD23 0.21 -0.01 -0.20 -0.04 0.89 0.85 3dllB1 GLY 6 H -0.23 0.56 0.38 -0.55 8.43 8.59 3dllB1 GLY 6 HA2 -0.63 0.15 0.88 -0.51 4.01 3.90 3dllB1 GLY 6 HA3 -0.21 -0.09 0.16 -0.51 4.01 3.36 3dllB1 THR 7 H -0.06 0.31 0.29 -0.55 8.28 8.26 3dllB1 THR 7 HA 0.00 0.49 1.14 -0.75 4.39 5.26 3dllB1 THR 7 HB 0.08 -0.09 0.12 -0.04 4.32 4.39 3dllB1 THR 7 HG23 0.06 0.11 -0.02 -0.04 1.22 1.32 3dllB1 LYS 8 H -0.01 0.23 -0.01 -0.55 8.42 8.08 3dllB1 LYS 8 HA -0.02 0.07 0.51 -0.75 4.32 4.12 3dllB1 LYS 8 HB2 -0.02 0.04 -0.07 -0.04 1.87 1.78 3dllB1 LYS 8 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 3dllB1 LYS 8 HG2 -0.01 -0.11 -0.32 -0.04 1.46 0.98 3dllB1 LYS 8 HG3 -0.02 0.04 -0.05 -0.04 1.46 1.39 3dllB1 LYS 8 HD2 -0.03 -0.05 -0.19 -0.04 1.69 1.38 3dllB1 LYS 8 HD3 -0.02 0.26 -0.32 -0.04 1.68 1.56 3dllB1 LYS 8 HE2 -0.02 -0.15 -0.17 -0.04 2.99 2.61 3dllB1 LYS 8 HE3 -0.02 -0.10 -0.14 -0.04 2.99 2.68 3dllB1 ILE 9 H -0.01 0.43 0.37 -0.55 8.25 8.50 3dllB1 ILE 9 HA 0.01 0.12 0.89 -0.75 4.18 4.44 3dllB1 ILE 9 HB -0.00 0.01 -0.17 -0.04 1.89 1.69 3dllB1 ILE 9 HG12 0.02 0.02 -0.14 -0.04 1.49 1.35 3dllB1 ILE 9 HG13 -0.00 0.11 0.10 -0.04 1.21 1.38 3dllB1 ILE 9 HG23 0.01 -0.01 -0.00 -0.04 0.93 0.89 3dllB1 ILE 9 HD13 0.01 -0.02 -0.19 -0.04 0.88 0.64 3dllB1 GLY 10 H -0.01 0.36 0.18 -0.55 8.43 8.41 3dllB1 GLY 10 HA2 -0.01 -0.03 0.27 -0.51 4.01 3.73 3dllB1 GLY 10 HA3 -0.01 0.21 0.79 -0.51 4.01 4.48 3dllB1 MET 11 H -0.02 0.14 0.23 -0.55 8.47 8.27 3dllB1 MET 11 HA -0.03 0.21 1.18 -0.75 4.52 5.12 3dllB1 MET 11 HB2 -0.03 -0.08 0.13 -0.04 2.15 2.13 3dllB1 MET 11 HB3 -0.04 0.02 0.14 -0.04 2.03 2.12 3dllB1 MET 11 HG2 -0.04 0.19 0.05 -0.04 2.63 2.79 3dllB1 MET 11 HG3 -0.03 -0.10 -0.06 -0.04 2.56 2.32 3dllB1 MET 11 HE3 -0.04 0.04 -0.03 -0.04 2.10 2.03 3dllB1 THR 12 H -0.05 0.61 0.38 -0.55 8.28 8.67 3dllB1 THR 12 HA -0.04 0.03 0.43 -0.75 4.39 4.06 3dllB1 THR 12 HB -0.02 0.22 -0.23 -0.04 4.32 4.25 3dllB1 THR 12 HG23 -0.02 -0.01 -0.32 -0.04 1.22 0.83 3dllB1 GLN 13 H -0.06 0.14 0.18 -0.55 8.47 8.18 3dllB1 GLN 13 HA -0.21 0.14 0.75 -0.75 4.36 4.29 3dllB1 GLN 13 HB2 -0.17 -0.01 0.08 -0.04 2.15 2.01 3dllB1 GLN 13 HB3 -0.13 -0.02 0.11 -0.04 2.02 1.94 3dllB1 GLN 13 HG2 -0.91 -0.01 -0.22 -0.04 2.40 1.22 3dllB1 GLN 13 HG3 -0.61 0.05 -0.03 -0.04 2.39 1.77 3dllB1 GLN 13 HE21 -0.17 -0.01 -0.03 -0.04 6.97 6.72 3dllB1 GLN 13 HE22 -0.43 0.03 -0.05 -0.04 7.69 7.21 3dllB1 ILE 14 H -0.31 0.58 0.29 -0.55 8.25 8.26 3dllB1 ILE 14 HA 0.08 0.11 0.65 -0.75 4.18 4.27 3dllB1 ILE 14 HB -0.05 0.07 -0.05 -0.04 1.89 1.82 3dllB1 ILE 14 HG12 -0.04 -0.04 -0.98 -0.04 1.49 0.39 3dllB1 ILE 14 HG13 -0.01 -0.08 -0.20 -0.04 1.21 0.87 3dllB1 ILE 14 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 3dllB1 ILE 14 HD13 0.04 0.02 -0.00 -0.04 0.88 0.90 3dllB1 TRP 15 H 0.34 0.21 0.07 -0.55 7.97 8.03 3dllB1 TRP 15 HA -0.00 0.13 1.09 -0.75 4.62 5.08 3dllB1 TRP 15 HB2 -0.00 -0.02 0.06 -0.04 3.23 3.22 3dllB1 TRP 15 HB3 -0.00 0.07 -0.20 -0.04 3.23 3.06 3dllB1 TRP 15 HD1 -0.00 0.03 -0.70 -0.04 7.22 6.51 3dllB1 TRP 15 HE1 -0.00 0.04 -0.13 -0.04 10.20 10.07 3dllB1 TRP 15 HE3 -0.00 -0.05 -0.17 -0.04 7.59 7.33 3dllB1 TRP 15 HZ2 -0.00 0.01 -0.06 -0.04 7.44 7.34 3dllB1 TRP 15 HZ3 -0.00 0.02 -0.11 -0.04 7.13 6.99 3dllB1 TRP 15 HH2 -0.00 0.00 -0.07 -0.04 7.19 7.08 3dllB1 LYS 16 H 0.09 0.28 0.12 -0.55 8.42 8.36 3dllB1 LYS 16 HA 0.09 0.15 0.85 -0.75 4.32 4.66 3dllB1 LYS 16 HB2 0.04 -0.04 -0.02 -0.04 1.87 1.80 3dllB1 LYS 16 HB3 0.04 0.01 0.20 -0.04 1.79 1.99 3dllB1 LYS 16 HG2 0.04 0.01 -0.11 -0.04 1.46 1.36 3dllB1 LYS 16 HG3 0.04 0.01 -0.02 -0.04 1.46 1.45 3dllB1 LYS 16 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.57 3dllB1 LYS 16 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 3dllB1 LYS 16 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 3dllB1 LYS 16 HE3 0.02 0.03 -0.07 -0.04 2.99 2.93 3dllB1 ASN 17 H 0.10 0.29 0.01 -0.55 8.53 8.37 3dllB1 ASN 17 HA 0.05 0.04 0.33 -0.75 4.76 4.43 3dllB1 ASN 17 HB2 0.06 0.62 0.87 -0.04 2.88 4.40 3dllB1 ASN 17 HB3 0.06 -0.12 0.30 -0.04 2.79 2.98 3dllB1 ASN 17 HD21 0.02 0.01 0.00 -0.04 7.03 7.03 3dllB1 ASN 17 HD22 0.03 -0.02 0.04 -0.04 7.74 7.74 3dllB1 ASP 18 H 0.09 0.02 0.21 -0.55 8.40 8.18 3dllB1 ASP 18 HA 0.11 0.20 0.73 -0.75 4.63 4.92 3dllB1 ASP 18 HB2 0.06 -0.02 0.01 -0.04 2.71 2.72 3dllB1 ASP 18 HB3 0.06 0.01 0.06 -0.04 2.70 2.79 3dllB1 ARG 19 H 0.12 0.04 0.12 -0.55 8.46 8.19 3dllB1 ARG 19 HA 0.11 0.16 0.75 -0.75 4.34 4.61 3dllB1 ARG 19 HB2 0.02 0.05 0.05 -0.04 1.90 1.97 3dllB1 ARG 19 HB3 0.05 -0.01 0.07 -0.04 1.80 1.86 3dllB1 ARG 19 HG2 0.04 0.00 0.14 -0.04 1.67 1.82 3dllB1 ARG 19 HG3 0.02 -0.03 -0.09 -0.04 1.67 1.53 3dllB1 ARG 19 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 3dllB1 ARG 19 HD3 0.01 -0.01 0.01 -0.04 3.22 3.20 3dllB1 ALA 20 H -0.05 0.16 0.12 -0.55 8.40 8.09 3dllB1 ALA 20 HA -0.53 0.08 0.86 -0.75 4.34 3.99 3dllB1 ALA 20 HB3 -0.75 0.01 0.05 -0.04 1.41 0.67 3dllB1 ILE 21 H -0.18 0.11 0.30 -0.55 8.25 7.93 3dllB1 ILE 21 HA -0.11 0.19 0.70 -0.75 4.18 4.21 3dllB1 ILE 21 HB -0.06 -0.09 0.04 -0.04 1.89 1.74 3dllB1 ILE 21 HG12 -0.02 -0.01 -0.01 -0.04 1.49 1.41 3dllB1 ILE 21 HG13 -0.04 0.06 -0.04 -0.04 1.21 1.15 3dllB1 ILE 21 HG23 -0.05 -0.01 -0.24 -0.04 0.93 0.59 3dllB1 ILE 21 HD13 -0.02 -0.12 -0.23 -0.04 0.88 0.46 3dllB1 PRO 22 HA -0.12 0.16 0.81 -0.51 4.44 4.78 3dllB1 PRO 22 HB2 -0.08 0.06 0.11 -0.04 2.28 2.33 3dllB1 PRO 22 HB3 -0.11 0.01 0.10 -0.04 2.02 1.98 3dllB1 PRO 22 HG2 -0.06 -0.05 0.28 -0.04 2.03 2.16 3dllB1 PRO 22 HG3 -0.07 0.04 0.13 -0.04 2.03 2.09 3dllB1 PRO 22 HD2 -0.08 0.03 0.29 -0.04 3.68 3.88 3dllB1 PRO 22 HD3 -0.12 0.33 0.28 -0.04 3.65 4.10 3dllB1 VAL 23 H -0.07 0.44 0.30 -0.55 8.24 8.35 3dllB1 VAL 23 HA -0.05 0.32 0.91 -0.75 4.13 4.56 3dllB1 VAL 23 HB -0.03 -0.16 -0.09 -0.04 2.12 1.80 3dllB1 VAL 23 HG13 -0.04 0.01 -0.30 -0.04 0.97 0.61 3dllB1 VAL 23 HG23 -0.04 0.03 -0.18 -0.04 0.95 0.72 3dllB1 THR 24 H -0.04 0.18 0.15 -0.55 8.28 8.02 3dllB1 THR 24 HA -0.03 0.17 1.23 -0.75 4.39 5.00 3dllB1 THR 24 HB -0.04 -0.08 0.09 -0.04 4.32 4.25 3dllB1 THR 24 HG23 -0.03 -0.03 -0.11 -0.04 1.22 1.00 3dllB1 VAL 25 H -0.02 0.12 0.04 -0.55 8.24 7.82 3dllB1 VAL 25 HA -0.02 -0.01 0.42 -0.75 4.13 3.77 3dllB1 VAL 25 HB -0.01 0.01 -0.03 -0.04 2.12 2.05 3dllB1 VAL 25 HG13 -0.00 -0.01 -0.17 -0.04 0.97 0.75 3dllB1 VAL 25 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 3dllB1 VAL 26 H -0.02 0.50 0.44 -0.55 8.24 8.61 3dllB1 VAL 26 HA -0.02 0.09 0.80 -0.75 4.13 4.24 3dllB1 VAL 26 HB -0.06 0.03 -0.06 -0.04 2.12 1.99 3dllB1 VAL 26 HG13 -0.07 -0.02 -0.33 -0.04 0.97 0.51 3dllB1 VAL 26 HG23 -0.05 0.05 -0.25 -0.04 0.95 0.66 3dllB1 LEU 27 H -0.03 0.27 0.16 -0.55 8.37 8.23 3dllB1 LEU 27 HA -0.00 0.26 1.02 -0.75 4.35 4.88 3dllB1 LEU 27 HB2 0.03 0.19 -0.05 -0.04 1.64 1.77 3dllB1 LEU 27 HB3 0.02 -0.06 -0.15 -0.04 1.64 1.41 3dllB1 LEU 27 HG 0.11 -0.01 -0.07 -0.04 1.64 1.63 3dllB1 LEU 27 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 3dllB1 LEU 27 HD23 0.07 -0.04 0.25 -0.04 0.89 1.13 3dllB1 ALA 28 H -0.01 0.43 0.13 -0.55 8.40 8.40 3dllB1 ALA 28 HA -0.14 0.33 0.78 -0.75 4.34 4.55 3dllB1 ALA 28 HB3 0.00 -0.05 -0.04 -0.04 1.41 1.28 3dllB1 GLY 29 H -0.00 0.21 0.16 -0.55 8.43 8.25 3dllB1 GLY 29 HA2 0.14 0.00 0.37 -0.51 4.01 4.01 3dllB1 GLY 29 HA3 0.40 0.03 0.33 -0.51 4.01 4.26 3dllB1 PRO 30 HA 0.04 0.06 0.69 -0.51 4.44 4.72 3dllB1 PRO 30 HB2 0.01 0.09 0.04 -0.04 2.28 2.38 3dllB1 PRO 30 HB3 0.02 -0.06 0.17 -0.04 2.02 2.11 3dllB1 PRO 30 HG2 0.02 0.05 0.16 -0.04 2.03 2.22 3dllB1 PRO 30 HG3 0.01 0.00 0.11 -0.04 2.03 2.11 3dllB1 PRO 30 HD2 0.08 0.06 0.24 -0.04 3.68 4.03 3dllB1 PRO 30 HD3 0.06 0.05 0.19 -0.04 3.65 3.90 3dllB1 CYS 31 H 0.03 0.71 0.38 -0.55 8.50 9.07 3dllB1 CYS 31 HA 0.07 0.29 0.95 -0.75 4.58 5.14 3dllB1 CYS 31 HB2 0.00 -0.07 0.00 -0.04 2.97 2.87 3dllB1 CYS 31 HB3 0.05 -0.07 -0.05 -0.04 2.97 2.86 3dllB1 PRO 32 HA -0.03 0.09 0.88 -0.51 4.44 4.88 3dllB1 PRO 32 HB2 0.00 0.03 -0.05 -0.04 2.28 2.23 3dllB1 PRO 32 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 3dllB1 PRO 32 HG2 -0.04 0.01 -0.01 -0.04 2.03 1.95 3dllB1 PRO 32 HG3 -0.02 0.02 -0.16 -0.04 2.03 1.83 3dllB1 PRO 32 HD2 0.03 0.21 0.39 -0.04 3.68 4.27 3dllB1 PRO 32 HD3 0.03 0.26 0.31 -0.04 3.65 4.21 3dllB1 ILE 33 H -0.03 0.00 0.25 -0.55 8.25 7.92 3dllB1 ILE 33 HA 0.02 0.18 0.72 -0.75 4.18 4.35 3dllB1 ILE 33 HB -0.04 0.02 -0.04 -0.04 1.89 1.80 3dllB1 ILE 33 HG12 -0.11 -0.02 -0.10 -0.04 1.49 1.22 3dllB1 ILE 33 HG13 -0.09 -0.08 -0.04 -0.04 1.21 0.95 3dllB1 ILE 33 HG23 -0.10 -0.03 -0.21 -0.04 0.93 0.55 3dllB1 ILE 33 HD13 -0.05 0.14 0.22 -0.04 0.88 1.15 3dllB1 VAL 34 H 0.07 0.50 0.21 -0.55 8.24 8.48 3dllB1 VAL 34 HA -0.00 0.31 0.93 -0.75 4.13 4.61 3dllB1 VAL 34 HB -0.07 0.05 0.07 -0.04 2.12 2.13 3dllB1 VAL 34 HG13 0.32 0.00 -0.22 -0.04 0.97 1.03 3dllB1 VAL 34 HG23 0.26 0.02 -0.08 -0.04 0.95 1.11 3dllB1 GLN 35 H 0.01 0.22 0.08 -0.55 8.47 8.23 3dllB1 GLN 35 HA -0.02 0.12 0.34 -0.75 4.36 4.04 3dllB1 GLN 35 HB2 0.08 0.38 0.12 -0.04 2.15 2.68 3dllB1 GLN 35 HB3 0.09 -0.10 -0.11 -0.04 2.02 1.86 3dllB1 GLN 35 HG2 0.06 -0.17 -0.09 -0.04 2.40 2.15 3dllB1 GLN 35 HG3 0.03 -0.12 0.08 -0.04 2.39 2.34 3dllB1 GLN 35 HE21 0.08 0.02 -0.02 -0.04 6.97 7.02 3dllB1 GLN 35 HE22 0.05 -0.05 -0.02 -0.04 7.69 7.63 3dllB1 ARG 36 H -0.01 0.18 0.01 -0.55 8.46 8.10 3dllB1 ARG 36 HA -0.03 0.22 0.97 -0.75 4.34 4.75 3dllB1 ARG 36 HB2 -0.02 -0.04 0.11 -0.04 1.90 1.91 3dllB1 ARG 36 HB3 -0.03 0.06 0.19 -0.04 1.80 1.98 3dllB1 ARG 36 HG2 -0.05 0.10 0.02 -0.04 1.67 1.70 3dllB1 ARG 36 HG3 -0.03 -0.11 -0.47 -0.04 1.67 1.02 3dllB1 ARG 36 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.09 3dllB1 ARG 36 HD3 -0.03 0.01 0.02 -0.04 3.22 3.17 3dllB1 LYS 37 H -0.03 0.03 -0.22 -0.55 8.42 7.65 3dllB1 LYS 37 HA -0.01 -0.12 0.31 -0.75 4.32 3.75 3dllB1 LYS 37 HB2 -0.36 -0.05 -0.17 -0.04 1.87 1.24 3dllB1 LYS 37 HB3 -0.43 0.09 -0.11 -0.04 1.79 1.30 3dllB1 LYS 37 HG2 -0.01 -0.05 -0.17 -0.04 1.46 1.19 3dllB1 LYS 37 HG3 0.02 0.04 -0.12 -0.04 1.46 1.36 3dllB1 LYS 37 HD2 0.15 -0.04 -0.00 -0.04 1.69 1.75 3dllB1 LYS 37 HD3 0.07 -0.05 -0.04 -0.04 1.68 1.61 3dllB1 LYS 37 HE2 0.12 0.02 -0.04 -0.04 2.99 3.05 3dllB1 LYS 37 HE3 0.13 0.00 -0.09 -0.04 2.99 3.00 3dllB1 THR 38 H 0.01 -0.06 0.13 -0.55 8.28 7.82 3dllB1 THR 38 HA -0.03 0.20 0.86 -0.75 4.39 4.65 3dllB1 THR 38 HB 0.01 0.00 -0.00 -0.04 4.32 4.29 3dllB1 THR 38 HG23 0.01 -0.38 -0.21 -0.04 1.22 0.60 3dllB1 ALA 39 H 0.02 0.25 -0.07 -0.55 8.40 8.05 3dllB1 ALA 39 HA 0.09 -0.03 -0.27 -0.75 4.34 3.37 3dllB1 ALA 39 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 3dllB1 GLN 40 H 0.03 -0.02 -1.20 -0.55 8.47 6.73 3dllB1 GLN 40 HA 0.03 0.23 0.91 -0.75 4.36 4.77 3dllB1 GLN 40 HB2 0.02 -0.03 -0.08 -0.04 2.15 2.01 3dllB1 GLN 40 HB3 0.01 0.00 0.13 -0.04 2.02 2.12 3dllB1 GLN 40 HG2 0.02 0.04 0.05 -0.04 2.40 2.47 3dllB1 GLN 40 HG3 0.01 -0.01 0.02 -0.04 2.39 2.37 3dllB1 GLN 40 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 3dllB1 GLN 40 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 3dllB1 THR 41 H 0.05 0.07 -0.34 -0.55 8.28 7.51 3dllB1 THR 41 HA 0.03 0.08 0.34 -0.75 4.39 4.08 3dllB1 THR 41 HB 0.04 -0.03 0.10 -0.04 4.32 4.39 3dllB1 THR 41 HG23 0.02 0.11 0.22 -0.04 1.22 1.53 3dllB1 ASP 42 H 0.08 0.10 0.14 -0.55 8.40 8.17 3dllB1 ASP 42 HA 0.10 0.16 0.48 -0.75 4.63 4.62 3dllB1 ASP 42 HB2 0.38 0.04 -0.08 -0.04 2.71 3.02 3dllB1 ASP 42 HB3 0.20 0.08 0.09 -0.04 2.70 3.02 3dllB1 GLY 43 H 0.11 0.04 -0.50 -0.55 8.43 7.54 3dllB1 GLY 43 HA2 0.09 0.12 0.19 -0.51 4.01 3.90 3dllB1 GLY 43 HA3 0.08 0.19 0.47 -0.51 4.01 4.24 3dllB1 TYR 44 H 0.31 0.04 -0.69 -0.55 8.29 7.40 3dllB1 TYR 44 HA 0.02 0.03 0.54 -0.75 4.56 4.40 3dllB1 TYR 44 HB2 0.02 0.04 -0.01 -0.04 3.06 3.08 3dllB1 TYR 44 HB3 0.02 0.18 -0.35 -0.04 2.98 2.79 3dllB1 TYR 44 HD2 0.02 -0.07 -0.31 -0.04 7.15 6.75 3dllB1 TYR 44 HE2 0.03 -0.03 -0.09 -0.04 6.85 6.72 3dllB1 GLU 45 H 0.02 0.10 0.12 -0.55 8.60 8.30 3dllB1 GLU 45 HA -0.08 0.14 0.50 -0.75 4.29 4.10 3dllB1 GLU 45 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.11 3dllB1 GLU 45 HB3 -0.02 0.15 0.12 -0.04 1.99 2.20 3dllB1 GLU 45 HG2 0.01 -0.10 0.16 -0.04 2.34 2.37 3dllB1 GLU 45 HG3 0.01 0.08 0.09 -0.04 2.34 2.48 3dllB1 ALA 46 H -0.11 0.49 0.29 -0.55 8.40 8.52 3dllB1 ALA 46 HA -0.02 -0.05 0.29 -0.75 4.34 3.80 3dllB1 ALA 46 HB3 -0.33 0.00 0.19 -0.04 1.41 1.23 3dllB1 VAL 47 H 0.09 -0.12 0.27 -0.55 8.24 7.92 3dllB1 VAL 47 HA -0.00 0.21 0.87 -0.75 4.13 4.45 3dllB1 VAL 47 HB 0.00 -0.03 -0.17 -0.04 2.12 1.88 3dllB1 VAL 47 HG13 -0.07 -0.01 0.04 -0.04 0.97 0.88 3dllB1 VAL 47 HG23 -0.02 0.02 -0.47 -0.04 0.95 0.45 3dllB1 GLN 48 H 0.04 0.40 0.14 -0.55 8.47 8.51 3dllB1 GLN 48 HA 0.17 0.45 0.94 -0.75 4.36 5.16 3dllB1 GLN 48 HB2 0.12 -0.03 -0.17 -0.04 2.15 2.03 3dllB1 GLN 48 HB3 0.10 -0.06 0.05 -0.04 2.02 2.07 3dllB1 GLN 48 HG2 0.16 -0.06 0.04 -0.04 2.40 2.51 3dllB1 GLN 48 HG3 0.14 0.04 -0.14 -0.04 2.39 2.39 3dllB1 GLN 48 HE21 0.10 0.01 -0.11 -0.04 6.97 6.94 3dllB1 GLN 48 HE22 0.11 -0.06 -0.15 -0.04 7.69 7.56 3dllB1 ILE 49 H 0.13 0.20 0.02 -0.55 8.25 8.05 3dllB1 ILE 49 HA 0.04 0.24 0.81 -0.75 4.18 4.52 3dllB1 ILE 49 HB -0.11 -0.10 -0.17 -0.04 1.89 1.47 3dllB1 ILE 49 HG12 0.03 0.20 -0.02 -0.04 1.49 1.66 3dllB1 ILE 49 HG13 -0.04 -0.05 -0.19 -0.04 1.21 0.88 3dllB1 ILE 49 HG23 -0.12 -0.01 -0.08 -0.04 0.93 0.68 3dllB1 ILE 49 HD13 0.12 0.01 -0.45 -0.04 0.88 0.52 3dllB1 GLY 50 H 0.09 0.59 0.37 -0.55 8.43 8.94 3dllB1 GLY 50 HA2 0.18 0.08 0.90 -0.51 4.01 4.66 3dllB1 GLY 50 HA3 0.17 -0.04 0.42 -0.51 4.01 4.05 3dllB1 TYR 51 H 0.21 0.23 0.15 -0.55 8.29 8.34 3dllB1 TYR 51 HA 0.02 0.23 0.92 -0.75 4.56 4.98 3dllB1 TYR 51 HB2 0.06 -0.01 -0.16 -0.04 3.06 2.91 3dllB1 TYR 51 HB3 0.06 -0.02 -0.03 -0.04 2.98 2.95 3dllB1 TYR 51 HD2 0.03 0.08 -0.14 -0.04 7.15 7.07 3dllB1 TYR 51 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.76 3dllB1 ALA 52 H -1.06 0.09 0.09 -0.55 8.40 6.98 3dllB1 ALA 52 HA -0.54 -0.02 0.40 -0.75 4.34 3.41 3dllB1 ALA 52 HB3 -0.22 0.05 0.02 -0.04 1.41 1.22 3dllB1 PRO 53 HA -0.16 0.11 0.39 -0.51 4.44 4.27 3dllB1 PRO 53 HB2 -0.09 -0.03 0.05 -0.04 2.28 2.17 3dllB1 PRO 53 HB3 -0.11 -0.02 0.11 -0.04 2.02 1.96 3dllB1 PRO 53 HG2 -0.09 0.03 -0.14 -0.04 2.03 1.79 3dllB1 PRO 53 HG3 -0.09 -0.02 0.03 -0.04 2.03 1.91 3dllB1 PRO 53 HD2 -0.19 0.09 0.09 -0.04 3.68 3.62 3dllB1 PRO 53 HD3 -0.22 0.06 0.21 -0.04 3.65 3.66 3dllB1 LYS 54 H -0.11 0.21 0.24 -0.55 8.42 8.20 3dllB1 LYS 54 HA -0.05 -0.02 0.63 -0.75 4.32 4.13 3dllB1 LYS 54 HB2 -0.05 0.58 -0.27 -0.04 1.87 2.08 3dllB1 LYS 54 HB3 -0.06 -0.13 -0.28 -0.04 1.79 1.28 3dllB1 LYS 54 HG2 0.00 -0.05 -0.12 -0.04 1.46 1.25 3dllB1 LYS 54 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 3dllB1 LYS 54 HD2 0.08 -0.06 -0.24 -0.04 1.69 1.42 3dllB1 LYS 54 HD3 0.06 -0.03 -0.26 -0.04 1.68 1.41 3dllB1 LYS 54 HE2 0.04 0.13 0.06 -0.04 2.99 3.18 3dllB1 LYS 54 HE3 0.04 -0.02 0.03 -0.04 2.99 3.00 3dllB1 ALA 55 H -0.02 0.15 0.09 -0.55 8.40 8.08 3dllB1 ALA 55 HA -0.02 0.03 0.45 -0.75 4.34 4.05 3dllB1 ALA 55 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 3dllB1 GLU 56 H -0.01 0.15 0.22 -0.55 8.60 8.41 3dllB1 GLU 56 HA 0.02 0.12 0.33 -0.75 4.29 4.00 3dllB1 GLU 56 HB2 0.00 -0.04 0.08 -0.04 2.09 2.09 3dllB1 GLU 56 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 3dllB1 GLU 56 HG2 -0.01 0.06 0.08 -0.04 2.34 2.43 3dllB1 GLU 56 HG3 -0.02 -0.00 0.19 -0.04 2.34 2.46 3dllB1 ARG 57 H 0.00 0.02 -0.30 -0.55 8.46 7.63 3dllB1 ARG 57 HA 0.01 0.09 0.33 -0.75 4.34 4.02 3dllB1 ARG 57 HB2 0.01 0.03 0.08 -0.04 1.90 1.97 3dllB1 ARG 57 HB3 0.00 -0.03 0.06 -0.04 1.80 1.80 3dllB1 ARG 57 HG2 0.00 -0.10 -0.05 -0.04 1.67 1.48 3dllB1 ARG 57 HG3 0.00 0.08 -0.28 -0.04 1.67 1.44 3dllB1 ARG 57 HD2 0.00 0.02 -0.05 -0.04 3.22 3.15 3dllB1 ARG 57 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 3dllB1 LYS 58 H 0.01 0.44 -0.57 -0.55 8.42 7.75 3dllB1 LYS 58 HA 0.02 0.15 0.79 -0.75 4.32 4.52 3dllB1 LYS 58 HB2 0.02 0.08 0.10 -0.04 1.87 2.02 3dllB1 LYS 58 HB3 0.02 -0.02 0.18 -0.04 1.79 1.93 3dllB1 LYS 58 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 3dllB1 LYS 58 HG3 0.01 -0.10 -0.17 -0.04 1.46 1.15 3dllB1 LYS 58 HD2 0.00 -0.07 0.05 -0.04 1.69 1.62 3dllB1 LYS 58 HD3 0.01 0.05 0.04 -0.04 1.68 1.73 3dllB1 LYS 58 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 3dllB1 LYS 58 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 3dllB1 VAL 59 H 0.03 0.33 -0.36 -0.55 8.24 7.69 3dllB1 VAL 59 HA 0.07 0.17 0.92 -0.75 4.13 4.54 3dllB1 VAL 59 HB 0.07 -0.02 -0.08 -0.04 2.12 2.05 3dllB1 VAL 59 HG13 0.18 -0.01 -0.19 -0.04 0.97 0.91 3dllB1 VAL 59 HG23 0.06 0.04 -0.22 -0.04 0.95 0.79 3dllB1 ASN 60 H 0.05 0.16 0.04 -0.55 8.53 8.22 3dllB1 ASN 60 HA 0.02 0.13 0.53 -0.75 4.76 4.69 3dllB1 ASN 60 HB2 0.00 -0.32 0.19 -0.04 2.88 2.71 3dllB1 ASN 60 HB3 0.00 0.05 0.06 -0.04 2.79 2.86 3dllB1 ASN 60 HD21 0.00 0.06 0.01 -0.04 7.03 7.06 3dllB1 ASN 60 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 3dllB1 LYS 61 H 0.02 0.21 0.19 -0.55 8.42 8.28 3dllB1 LYS 61 HA 0.02 0.06 0.33 -0.75 4.32 3.98 3dllB1 LYS 61 HB2 0.01 0.05 0.16 -0.04 1.87 2.05 3dllB1 LYS 61 HB3 0.01 0.00 0.13 -0.04 1.79 1.89 3dllB1 LYS 61 HG2 0.01 0.00 -0.13 -0.04 1.46 1.30 3dllB1 LYS 61 HG3 0.02 -0.02 0.05 -0.04 1.46 1.46 3dllB1 LYS 61 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 3dllB1 LYS 61 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 3dllB1 LYS 61 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 3dllB1 LYS 61 HE3 0.01 0.02 0.05 -0.04 2.99 3.02 3dllB1 PRO 62 HA 0.00 0.09 0.39 -0.51 4.44 4.41 3dllB1 PRO 62 HB2 -0.02 -0.08 0.09 -0.04 2.28 2.23 3dllB1 PRO 62 HB3 -0.02 0.08 0.03 -0.04 2.02 2.07 3dllB1 PRO 62 HG2 -0.00 0.07 0.03 -0.04 2.03 2.09 3dllB1 PRO 62 HG3 -0.00 0.07 0.01 -0.04 2.03 2.06 3dllB1 PRO 62 HD2 0.00 -0.02 -0.08 -0.04 3.68 3.53 3dllB1 PRO 62 HD3 0.01 0.10 0.07 -0.04 3.65 3.78 3dllB1 MET 63 H -0.02 0.02 -0.03 -0.55 8.47 7.89 3dllB1 MET 63 HA -0.12 0.04 0.32 -0.75 4.52 4.00 3dllB1 MET 63 HB2 -0.00 -0.14 0.16 -0.04 2.15 2.12 3dllB1 MET 63 HB3 -0.05 0.03 0.04 -0.04 2.03 2.01 3dllB1 MET 63 HG2 -0.06 -0.04 0.05 -0.04 2.63 2.54 3dllB1 MET 63 HG3 -0.04 0.04 0.05 -0.04 2.56 2.57 3dllB1 MET 63 HE3 -0.26 0.01 -0.01 -0.04 2.10 1.80 3dllB1 GLN 64 H 0.02 0.54 -1.02 -0.55 8.47 7.47 3dllB1 GLN 64 HA 0.15 0.01 0.40 -0.75 4.36 4.17 3dllB1 GLN 64 HB2 0.04 0.25 0.21 -0.04 2.15 2.61 3dllB1 GLN 64 HB3 0.07 -0.07 -0.08 -0.04 2.02 1.90 3dllB1 GLN 64 HG2 0.09 -0.11 -0.39 -0.04 2.40 1.95 3dllB1 GLN 64 HG3 0.05 0.01 -1.43 -0.04 2.39 0.97 3dllB1 GLN 64 HE21 0.03 -0.02 -0.06 -0.04 6.97 6.87 3dllB1 GLN 64 HE22 0.03 0.01 -0.29 -0.04 7.69 7.40 3dllB1 GLY 65 H 0.04 0.48 0.15 -0.55 8.43 8.55 3dllB1 GLY 65 HA2 0.04 -0.04 0.33 -0.51 4.01 3.83 3dllB1 GLY 65 HA3 0.03 0.07 0.33 -0.51 4.01 3.93 3dllB1 HIS 66 H 0.05 0.17 -1.16 -0.55 8.41 6.93 3dllB1 HIS 66 HA -0.06 0.06 0.37 -0.75 4.63 4.24 3dllB1 HIS 66 HB2 -0.16 -0.04 -0.02 -0.04 3.26 3.01 3dllB1 HIS 66 HB3 -0.39 0.08 0.10 -0.04 3.20 2.94 3dllB1 HIS 66 HD2 -0.48 -0.04 -0.14 -0.04 6.97 6.27 3dllB1 HIS 66 HE1 -0.03 -0.08 -0.02 -0.04 7.75 7.57 3dllB1 PHE 67 H -0.09 0.31 0.08 -0.55 8.34 8.08 3dllB1 PHE 67 HA -0.02 0.05 0.29 -0.75 4.62 4.19 3dllB1 PHE 67 HB2 0.03 0.04 0.04 -0.04 3.15 3.22 3dllB1 PHE 67 HB3 0.01 -0.06 -0.23 -0.04 3.06 2.74 3dllB1 PHE 67 HD2 0.05 0.04 0.01 -0.04 7.28 7.34 3dllB1 PHE 67 HE2 0.06 0.05 -0.06 -0.04 7.38 7.40 3dllB1 PHE 67 HZ 0.05 -0.08 -0.05 -0.04 7.32 7.19 3dllB1 ALA 68 H 0.14 0.72 -0.32 -0.55 8.40 8.39 3dllB1 ALA 68 HA 0.06 -0.06 0.20 -0.75 4.34 3.79 3dllB1 ALA 68 HB3 0.05 -0.05 -0.05 -0.04 1.41 1.31 3dllB1 LYS 69 H -0.01 1.20 0.02 -0.55 8.42 9.08 3dllB1 LYS 69 HA -0.01 -0.07 0.43 -0.75 4.32 3.91 3dllB1 LYS 69 HB2 -0.01 0.04 0.23 -0.04 1.87 2.09 3dllB1 LYS 69 HB3 -0.05 0.04 0.26 -0.04 1.79 1.99 3dllB1 LYS 69 HG2 -0.01 -0.05 0.08 -0.04 1.46 1.44 3dllB1 LYS 69 HG3 -0.01 -0.07 0.07 -0.04 1.46 1.42 3dllB1 LYS 69 HD2 -0.03 0.08 0.14 -0.04 1.69 1.83 3dllB1 LYS 69 HD3 -0.02 -0.06 0.04 -0.04 1.68 1.60 3dllB1 LYS 69 HE2 -0.04 0.08 0.09 -0.04 2.99 3.08 3dllB1 LYS 69 HE3 -0.02 -0.04 0.06 -0.04 2.99 2.94 3dllB1 ALA 70 H -0.01 0.80 0.17 -0.55 8.40 8.82 3dllB1 ALA 70 HA -0.03 -0.10 0.29 -0.75 4.34 3.76 3dllB1 ALA 70 HB3 -0.06 0.05 0.06 -0.04 1.41 1.43 3dllB1 GLY 71 H 0.00 0.55 0.50 -0.55 8.43 8.93 3dllB1 GLY 71 HA2 0.01 -0.06 0.42 -0.51 4.01 3.87 3dllB1 GLY 71 HA3 0.00 -0.09 0.42 -0.51 4.01 3.82 3dllB1 VAL 72 H 0.04 0.11 -0.29 -0.55 8.24 7.56 3dllB1 VAL 72 HA -0.02 0.20 1.01 -0.75 4.13 4.57 3dllB1 VAL 72 HB 0.04 -0.02 0.15 -0.04 2.12 2.25 3dllB1 VAL 72 HG13 -0.06 -0.01 0.06 -0.04 0.97 0.92 3dllB1 VAL 72 HG23 0.03 0.08 -0.06 -0.04 0.95 0.95 3dllB1 ALA 73 H -0.14 0.47 0.20 -0.55 8.40 8.39 3dllB1 ALA 73 HA -0.09 0.10 0.53 -0.75 4.34 4.11 3dllB1 ALA 73 HB3 -0.12 0.02 -0.10 -0.04 1.41 1.16 3dllB1 PRO 74 HA -2.22 0.06 0.68 -0.51 4.44 2.45 3dllB1 PRO 74 HB2 -0.12 0.11 -0.07 -0.04 2.28 2.16 3dllB1 PRO 74 HB3 0.10 0.01 -0.06 -0.04 2.02 2.02 3dllB1 PRO 74 HG2 0.02 0.01 -0.05 -0.04 2.03 1.97 3dllB1 PRO 74 HG3 0.08 0.01 -0.11 -0.04 2.03 1.96 3dllB1 PRO 74 HD2 -0.11 0.19 0.20 -0.04 3.68 3.91 3dllB1 PRO 74 HD3 -0.08 0.08 0.11 -0.04 3.65 3.72 3dllB1 THR 75 H -1.52 0.09 0.03 -0.55 8.28 6.34 3dllB1 THR 75 HA -0.24 0.02 0.36 -0.75 4.39 3.78 3dllB1 THR 75 HB -0.14 0.04 -0.25 -0.04 4.32 3.93 3dllB1 THR 75 HG23 0.01 -0.12 0.06 -0.04 1.22 1.14 3dllB1 ARG 76 H 0.18 -0.00 0.03 -0.55 8.46 8.11 3dllB1 ARG 76 HA 0.15 -0.09 0.24 -0.75 4.34 3.89 3dllB1 ARG 76 HB2 0.04 -0.18 0.19 -0.04 1.90 1.90 3dllB1 ARG 76 HB3 -0.02 1.03 0.77 -0.04 1.80 3.54 3dllB1 ARG 76 HG2 0.01 0.17 -0.23 -0.04 1.67 1.59 3dllB1 ARG 76 HG3 0.05 -0.16 -0.35 -0.04 1.67 1.17 3dllB1 ARG 76 HD2 -0.02 0.20 0.01 -0.04 3.22 3.36 3dllB1 ARG 76 HD3 0.01 -0.10 -0.05 -0.04 3.22 3.03 3dllB1 ILE 77 H 0.11 0.26 0.12 -0.55 8.25 8.19 3dllB1 ILE 77 HA 0.11 0.17 0.99 -0.75 4.18 4.70 3dllB1 ILE 77 HB 0.16 0.13 0.19 -0.04 1.89 2.33 3dllB1 ILE 77 HG12 0.09 0.05 -0.07 -0.04 1.49 1.53 3dllB1 ILE 77 HG13 0.08 0.11 -0.25 -0.04 1.21 1.10 3dllB1 ILE 77 HG23 0.15 -0.02 -0.19 -0.04 0.93 0.83 3dllB1 ILE 77 HD13 0.17 -0.03 -0.09 -0.04 0.88 0.89 3dllB1 LEU 78 H 0.11 0.25 0.17 -0.55 8.37 8.36 3dllB1 LEU 78 HA 0.17 0.32 0.96 -0.75 4.35 5.05 3dllB1 LEU 78 HB2 0.08 -0.04 0.01 -0.04 1.64 1.65 3dllB1 LEU 78 HB3 0.12 0.02 -0.06 -0.04 1.64 1.68 3dllB1 LEU 78 HG 0.27 -0.12 -0.72 -0.04 1.64 1.03 3dllB1 LEU 78 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 3dllB1 LEU 78 HD23 0.35 0.04 -0.11 -0.04 0.89 1.12 3dllB1 ARG 79 H 0.19 0.64 0.19 -0.55 8.46 8.93 3dllB1 ARG 79 HA 0.10 0.07 0.86 -0.75 4.34 4.61 3dllB1 ARG 79 HB2 0.28 -0.03 -0.04 -0.04 1.90 2.06 3dllB1 ARG 79 HB3 0.08 0.14 -0.03 -0.04 1.80 1.95 3dllB1 ARG 79 HG2 0.12 -0.09 -0.58 -0.04 1.67 1.08 3dllB1 ARG 79 HG3 0.10 -0.01 -0.14 -0.04 1.67 1.57 3dllB1 ARG 79 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.17 3dllB1 ARG 79 HD3 0.04 -0.06 0.18 -0.04 3.22 3.34 3dllB1 GLU 80 H 0.07 0.08 0.13 -0.55 8.60 8.34 3dllB1 GLU 80 HA 0.19 0.24 0.69 -0.75 4.29 4.65 3dllB1 GLU 80 HB2 0.08 0.03 0.04 -0.04 2.09 2.20 3dllB1 GLU 80 HB3 0.13 -0.11 0.10 -0.04 1.99 2.07 3dllB1 GLU 80 HG2 0.11 -0.03 -0.05 -0.04 2.34 2.32 3dllB1 GLU 80 HG3 0.14 0.03 -0.02 -0.04 2.34 2.44 3dllB1 PHE 81 H 0.21 -0.15 0.33 -0.55 8.34 8.18 3dllB1 PHE 81 HA 0.08 0.23 0.81 -0.75 4.62 4.99 3dllB1 PHE 81 HB2 0.17 -0.04 -0.03 -0.04 3.15 3.21 3dllB1 PHE 81 HB3 0.25 0.02 -0.05 -0.04 3.06 3.24 3dllB1 PHE 81 HD2 0.09 0.12 -0.28 -0.04 7.28 7.16 3dllB1 PHE 81 HE2 0.09 -0.04 -0.12 -0.04 7.38 7.27 3dllB1 PHE 81 HZ 0.10 -0.05 -0.23 -0.04 7.32 7.10 3dllB1 ARG 82 H 0.13 -0.29 0.28 -0.55 8.46 8.03 3dllB1 ARG 82 HA 0.02 0.07 0.48 -0.75 4.34 4.15 3dllB1 ARG 82 HB2 0.06 0.32 -0.15 -0.04 1.90 2.09 3dllB1 ARG 82 HB3 0.06 0.00 0.01 -0.04 1.80 1.84 3dllB1 ARG 82 HG2 0.06 0.03 0.05 -0.04 1.67 1.77 3dllB1 ARG 82 HG3 0.13 -0.03 -0.17 -0.04 1.67 1.57 3dllB1 ARG 82 HD2 0.10 0.02 -0.05 -0.04 3.22 3.25 3dllB1 ARG 82 HD3 0.13 0.01 -0.00 -0.04 3.22 3.31 3dllB1 GLY 83 H 0.04 0.16 -0.05 -0.55 8.43 8.03 3dllB1 GLY 83 HA2 0.05 -0.03 0.34 -0.51 4.01 3.86 3dllB1 GLY 83 HA3 0.05 0.13 0.41 -0.51 4.01 4.09 3dllB1 PHE 84 H 0.22 0.81 -0.55 -0.55 8.34 8.26 3dllB1 PHE 84 HA 0.00 -0.04 0.21 -0.75 4.62 4.03 3dllB1 PHE 84 HB2 0.11 0.16 -0.14 -0.04 3.15 3.23 3dllB1 PHE 84 HB3 -0.01 -0.05 -0.31 -0.04 3.06 2.65 3dllB1 PHE 84 HD2 -0.23 -0.06 0.03 -0.04 7.28 6.98 3dllB1 PHE 84 HE2 -0.25 0.17 0.12 -0.04 7.38 7.38 3dllB1 PHE 84 HZ -0.15 0.05 0.12 -0.04 7.32 7.31 3dllB1 ALA 85 H 0.38 0.03 0.12 -0.55 8.40 8.38 3dllB1 ALA 85 HA 0.01 0.19 0.90 -0.75 4.34 4.69 3dllB1 ALA 85 HB3 0.04 -0.00 0.05 -0.04 1.41 1.45 3dllB1 PRO 86 HA -0.17 -0.03 0.39 -0.51 4.44 4.13 3dllB1 PRO 86 HB2 -0.37 0.15 -0.27 -0.04 2.28 1.75 3dllB1 PRO 86 HB3 -0.37 -0.07 -0.00 -0.04 2.02 1.53 3dllB1 PRO 86 HG2 -1.70 0.07 -0.20 -0.04 2.03 0.16 3dllB1 PRO 86 HG3 -1.20 0.06 0.04 -0.04 2.03 0.89 3dllB1 PRO 86 HD2 -0.03 -0.58 0.20 -0.04 3.68 3.22 3dllB1 PRO 86 HD3 -0.04 0.18 0.20 -0.04 3.65 3.94 3dllB1 ASP 87 H -0.12 0.16 0.04 -0.55 8.40 7.93 3dllB1 ASP 87 HA -0.07 0.14 0.59 -0.75 4.63 4.54 3dllB1 ASP 87 HB2 -0.04 -0.01 0.03 -0.04 2.71 2.65 3dllB1 ASP 87 HB3 -0.04 0.06 0.06 -0.04 2.70 2.74 3dllB1 GLY 88 H -0.06 0.25 0.07 -0.55 8.43 8.14 3dllB1 GLY 88 HA2 -0.04 0.06 0.38 -0.51 4.01 3.90 3dllB1 GLY 88 HA3 -0.05 0.15 0.96 -0.51 4.01 4.57 3dllB1 ASP 89 H -0.06 0.16 -0.04 -0.55 8.40 7.91 3dllB1 ASP 89 HA -0.08 -0.05 0.51 -0.75 4.63 4.26 3dllB1 ASP 89 HB2 -0.03 -0.08 0.07 -0.04 2.71 2.63 3dllB1 ASP 89 HB3 -0.03 0.13 0.05 -0.04 2.70 2.81 3dllB1 SER 90 H -0.15 -0.01 0.07 -0.55 8.46 7.83 3dllB1 SER 90 HA -0.09 -0.08 0.41 -0.75 4.49 3.97 3dllB1 SER 90 HB2 -0.30 -0.06 0.13 -0.04 3.95 3.68 3dllB1 SER 90 HB3 -0.17 0.03 0.05 -0.04 3.93 3.80 3dllB1 VAL 91 H -0.00 0.24 0.28 -0.55 8.24 8.21 3dllB1 VAL 91 HA 0.04 0.25 0.67 -0.75 4.13 4.34 3dllB1 VAL 91 HB 0.02 0.02 0.06 -0.04 2.12 2.17 3dllB1 VAL 91 HG13 0.04 -0.18 0.19 -0.04 0.97 0.97 3dllB1 VAL 91 HG23 0.00 0.02 -0.11 -0.04 0.95 0.83 3dllB1 ASN 92 H 0.07 0.13 0.17 -0.55 8.53 8.34 3dllB1 ASN 92 HA 0.20 0.14 0.61 -0.75 4.76 4.96 3dllB1 ASN 92 HB2 0.14 0.02 -0.16 -0.04 2.88 2.84 3dllB1 ASN 92 HB3 0.16 0.05 -0.06 -0.04 2.79 2.90 3dllB1 ASN 92 HD21 0.04 0.02 0.09 -0.04 7.03 7.14 3dllB1 ASN 92 HD22 0.05 -0.09 -0.02 -0.04 7.74 7.64 3dllB1 VAL 93 H 0.05 -0.04 0.06 -0.55 8.24 7.76 3dllB1 VAL 93 HA 0.04 0.05 0.35 -0.75 4.13 3.82 3dllB1 VAL 93 HB 0.03 -0.09 0.16 -0.04 2.12 2.17 3dllB1 VAL 93 HG13 0.01 0.00 -0.00 -0.04 0.97 0.94 3dllB1 VAL 93 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 3dllB1 ASP 94 H 0.02 0.14 0.08 -0.55 8.40 8.09 3dllB1 ASP 94 HA -0.00 -0.01 0.31 -0.75 4.63 4.18 3dllB1 ASP 94 HB2 -0.00 0.39 0.46 -0.04 2.71 3.52 3dllB1 ASP 94 HB3 -0.01 -0.01 0.04 -0.04 2.70 2.67 3dllB1 ILE 95 H -0.01 0.35 -0.32 -0.55 8.25 7.72 3dllB1 ILE 95 HA -0.16 -0.05 0.26 -0.75 4.18 3.47 3dllB1 ILE 95 HB -0.01 0.10 0.18 -0.04 1.89 2.11 3dllB1 ILE 95 HG12 0.10 0.07 0.14 -0.04 1.49 1.76 3dllB1 ILE 95 HG13 0.08 -0.10 0.08 -0.04 1.21 1.23 3dllB1 ILE 95 HG23 -0.66 -0.02 -0.20 -0.04 0.93 0.00 3dllB1 ILE 95 HD13 0.01 -0.00 0.05 -0.04 0.88 0.90 3dllB1 PHE 96 H 0.09 0.47 -0.13 -0.55 8.34 8.22 3dllB1 PHE 96 HA 0.01 0.25 1.26 -0.75 4.62 5.38 3dllB1 PHE 96 HB2 0.01 -0.07 -0.03 -0.04 3.15 3.01 3dllB1 PHE 96 HB3 0.00 0.02 -0.22 -0.04 3.06 2.82 3dllB1 PHE 96 HD2 0.01 -0.01 -0.17 -0.04 7.28 7.07 3dllB1 PHE 96 HE2 0.01 0.06 -0.35 -0.04 7.38 7.06 3dllB1 PHE 96 HZ 0.00 -0.03 -0.62 -0.04 7.32 6.64 3dllB1 ALA 97 H 0.08 0.19 0.16 -0.55 8.40 8.28 3dllB1 ALA 97 HA 0.05 0.06 0.67 -0.75 4.34 4.37 3dllB1 ALA 97 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 3dllB1 GLU 98 H 0.05 0.09 0.15 -0.55 8.60 8.35 3dllB1 GLU 98 HA 0.04 0.10 0.31 -0.75 4.29 3.99 3dllB1 GLU 98 HB2 0.03 -0.07 0.16 -0.04 2.09 2.16 3dllB1 GLU 98 HB3 0.03 0.20 0.10 -0.04 1.99 2.27 3dllB1 GLU 98 HG2 0.04 -0.00 -0.07 -0.04 2.34 2.26 3dllB1 GLU 98 HG3 0.04 -0.03 0.14 -0.04 2.34 2.44 3dllB1 GLY 99 H 0.03 0.88 0.32 -0.55 8.43 9.11 3dllB1 GLY 99 HA2 0.02 -0.05 0.34 -0.51 4.01 3.81 3dllB1 GLY 99 HA3 0.02 0.11 0.76 -0.51 4.01 4.39 3dllB1 GLU 100 H 0.06 0.59 -0.29 -0.55 8.60 8.42 3dllB1 GLU 100 HA 0.04 -0.02 0.44 -0.75 4.29 4.00 3dllB1 GLU 100 HB2 0.06 -0.04 0.12 -0.04 2.09 2.20 3dllB1 GLU 100 HB3 0.15 0.05 0.13 -0.04 1.99 2.27 3dllB1 GLU 100 HG2 0.12 0.26 -0.22 -0.04 2.34 2.46 3dllB1 GLU 100 HG3 0.05 -0.10 0.14 -0.04 2.34 2.39 3dllB1 LYS 101 H 0.04 0.06 0.23 -0.55 8.42 8.20 3dllB1 LYS 101 HA 0.02 0.36 0.53 -0.75 4.32 4.47 3dllB1 LYS 101 HB2 0.02 -0.10 0.07 -0.04 1.87 1.82 3dllB1 LYS 101 HB3 0.01 -0.11 -0.07 -0.04 1.79 1.57 3dllB1 LYS 101 HG2 0.02 0.06 0.05 -0.04 1.46 1.55 3dllB1 LYS 101 HG3 0.01 -0.06 0.01 -0.04 1.46 1.38 3dllB1 LYS 101 HD2 0.01 0.01 -0.39 -0.04 1.69 1.27 3dllB1 LYS 101 HD3 0.01 0.04 -0.07 -0.04 1.68 1.62 3dllB1 LYS 101 HE2 0.00 -0.11 0.00 -0.04 2.99 2.84 3dllB1 LYS 101 HE3 -0.00 0.21 -0.20 -0.04 2.99 2.96 3dllB1 ILE 102 H 0.00 0.26 0.26 -0.55 8.25 8.22 3dllB1 ILE 102 HA 0.07 0.11 0.62 -0.75 4.18 4.23 3dllB1 ILE 102 HB -0.03 0.05 0.16 -0.04 1.89 2.03 3dllB1 ILE 102 HG12 -0.06 0.26 0.01 -0.04 1.49 1.66 3dllB1 ILE 102 HG13 -0.09 -0.11 -0.35 -0.04 1.21 0.61 3dllB1 ILE 102 HG23 0.14 -0.01 -0.40 -0.04 0.93 0.63 3dllB1 ILE 102 HD13 -0.33 -0.02 -0.21 -0.04 0.88 0.28 3dllB1 ASP 103 H 0.02 0.40 0.03 -0.55 8.40 8.30 3dllB1 ASP 103 HA -0.02 0.21 1.08 -0.75 4.63 5.15 3dllB1 ASP 103 HB2 0.01 0.15 0.02 -0.04 2.71 2.84 3dllB1 ASP 103 HB3 -0.01 0.10 -0.07 -0.04 2.70 2.68 3dllB1 ALA 104 H -0.04 0.29 0.19 -0.55 8.40 8.30 3dllB1 ALA 104 HA -0.05 0.37 0.90 -0.75 4.34 4.80 3dllB1 ALA 104 HB3 -0.06 -0.02 -0.01 -0.04 1.41 1.28 3dllB1 THR 105 H -0.03 0.62 0.43 -0.55 8.28 8.75 3dllB1 THR 105 HA -0.03 0.25 1.25 -0.75 4.39 5.11 3dllB1 THR 105 HB -0.03 0.11 0.12 -0.04 4.32 4.48 3dllB1 THR 105 HG23 -0.03 0.01 -0.20 -0.04 1.22 0.95 3dllB1 GLY 106 H -0.03 0.32 0.27 -0.55 8.43 8.45 3dllB1 GLY 106 HA2 -0.02 0.19 0.78 -0.51 4.01 4.45 3dllB1 GLY 106 HA3 -0.02 0.23 0.47 -0.51 4.01 4.18 3dllB1 THR 107 H -0.02 0.28 0.04 -0.55 8.28 8.03 3dllB1 THR 107 HA -0.02 0.39 1.28 -0.75 4.39 5.29 3dllB1 THR 107 HB -0.01 -0.06 0.12 -0.04 4.32 4.33 3dllB1 THR 107 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 3dllB1 SER 108 H -0.04 0.29 0.17 -0.55 8.46 8.33 3dllB1 SER 108 HA -0.04 -0.02 0.37 -0.75 4.49 4.04 3dllB1 SER 108 HB2 -0.08 0.11 0.21 -0.04 3.95 4.14 3dllB1 SER 108 HB3 -0.06 0.07 0.11 -0.04 3.93 4.01 3dllB1 LYS 109 H -0.05 0.07 0.24 -0.55 8.42 8.13 3dllB1 LYS 109 HA -0.02 0.14 0.59 -0.75 4.32 4.27 3dllB1 LYS 109 HB2 -0.04 -0.01 0.04 -0.04 1.87 1.81 3dllB1 LYS 109 HB3 -0.02 0.04 0.08 -0.04 1.79 1.84 3dllB1 LYS 109 HG2 -0.02 -0.01 0.07 -0.04 1.46 1.46 3dllB1 LYS 109 HG3 -0.03 -0.03 0.07 -0.04 1.46 1.43 3dllB1 LYS 109 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.64 3dllB1 LYS 109 HD3 -0.02 0.03 0.02 -0.04 1.68 1.66 3dllB1 LYS 109 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.92 3dllB1 LYS 109 HE3 -0.02 0.03 -0.06 -0.04 2.99 2.90 3dllB1 GLY 110 H -0.01 0.19 0.14 -0.55 8.43 8.20 3dllB1 GLY 110 HA2 -0.05 0.17 0.72 -0.51 4.01 4.34 3dllB1 GLY 110 HA3 0.03 0.07 0.40 -0.51 4.01 3.99 3dllB1 LYS 111 H -0.07 0.32 0.07 -0.55 8.42 8.18 3dllB1 LYS 111 HA -0.03 0.03 0.28 -0.75 4.32 3.85 3dllB1 LYS 111 HB2 -0.08 0.06 -0.16 -0.04 1.87 1.64 3dllB1 LYS 111 HB3 -0.06 -0.03 0.03 -0.04 1.79 1.69 3dllB1 LYS 111 HG2 -0.10 0.07 -0.12 -0.04 1.46 1.27 3dllB1 LYS 111 HG3 -0.10 0.00 -0.14 -0.04 1.46 1.18 3dllB1 LYS 111 HD2 -0.05 0.02 -0.08 -0.04 1.69 1.55 3dllB1 LYS 111 HD3 -0.05 -0.10 -0.21 -0.04 1.68 1.27 3dllB1 LYS 111 HE2 -0.05 -0.03 -0.05 -0.04 2.99 2.82 3dllB1 LYS 111 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.81 3dllB1 GLY 112 H 0.08 0.04 -0.64 -0.55 8.43 7.36 3dllB1 GLY 112 HA2 0.11 0.01 0.25 -0.51 4.01 3.87 3dllB1 GLY 112 HA3 0.03 0.08 0.48 -0.51 4.01 4.10 3dllB1 THR 113 H 0.02 0.20 0.19 -0.55 8.28 8.14 3dllB1 THR 113 HA 0.06 0.27 0.65 -0.75 4.39 4.61 3dllB1 THR 113 HB 0.00 -0.04 0.10 -0.04 4.32 4.34 3dllB1 THR 113 HG23 0.01 -0.03 -0.23 -0.04 1.22 0.93 3dllB1 GLN 114 H -0.02 1.00 0.33 -0.55 8.47 9.23 3dllB1 GLN 114 HA -0.03 0.21 1.25 -0.75 4.36 5.03 3dllB1 GLN 114 HB2 -0.11 0.07 -0.04 -0.04 2.15 2.03 3dllB1 GLN 114 HB3 -0.08 -0.17 -0.02 -0.04 2.02 1.70 3dllB1 GLN 114 HG2 -0.04 0.04 -0.60 -0.04 2.40 1.76 3dllB1 GLN 114 HG3 -0.08 -0.04 -0.17 -0.04 2.39 2.05 3dllB1 GLN 114 HE21 -0.03 -0.12 0.03 -0.04 6.97 6.81 3dllB1 GLN 114 HE22 -0.02 0.56 0.08 -0.04 7.69 8.26 3dllB1 GLY 115 H -0.04 0.11 0.14 -0.55 8.43 8.10 3dllB1 GLY 115 HA2 -0.02 0.15 0.37 -0.51 4.01 4.00 3dllB1 GLY 115 HA3 -0.02 -0.03 0.39 -0.51 4.01 3.85 3dllB1 VAL 116 H -0.03 0.07 0.15 -0.55 8.24 7.88 3dllB1 VAL 116 HA -0.14 0.27 0.69 -0.75 4.13 4.20 3dllB1 VAL 116 HB -1.05 0.07 -0.18 -0.04 2.12 0.92 3dllB1 VAL 116 HG13 -0.32 0.04 -0.10 -0.04 0.97 0.55 3dllB1 VAL 116 HG23 0.03 -0.00 0.01 -0.04 0.95 0.94 3dllB1 MET 117 H 0.04 -0.01 0.03 -0.55 8.47 7.98 3dllB1 MET 117 HA 0.17 0.78 0.09 -0.75 4.52 4.80 3dllB1 MET 117 HB2 0.06 -0.16 0.03 -0.04 2.15 2.04 3dllB1 MET 117 HB3 0.08 0.14 -0.04 -0.04 2.03 2.17 3dllB1 MET 117 HG2 0.16 0.17 -0.30 -0.04 2.63 2.63 3dllB1 MET 117 HG3 0.14 -0.24 -0.02 -0.04 2.56 2.40 3dllB1 MET 117 HE3 0.13 0.06 -0.26 -0.04 2.10 1.99 3dllB1 LYS 118 H -0.03 -0.15 -0.67 -0.55 8.42 7.02 3dllB1 LYS 118 HA -0.03 0.27 0.60 -0.75 4.32 4.40 3dllB1 LYS 118 HB2 -0.04 -0.01 -0.06 -0.04 1.87 1.72 3dllB1 LYS 118 HB3 -0.07 -0.13 -0.07 -0.04 1.79 1.48 3dllB1 LYS 118 HG2 -0.11 0.04 -0.33 -0.04 1.46 1.01 3dllB1 LYS 118 HG3 -0.08 0.05 -0.07 -0.04 1.46 1.31 3dllB1 LYS 118 HD2 -0.05 -0.05 -0.05 -0.04 1.69 1.50 3dllB1 LYS 118 HD3 -0.07 0.03 -0.08 -0.04 1.68 1.52 3dllB1 LYS 118 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.87 3dllB1 LYS 118 HE3 -0.04 0.00 -0.05 -0.04 2.99 2.86 3dllB1 ARG 119 H -0.16 0.16 -0.37 -0.55 8.46 7.54 3dllB1 ARG 119 HA -0.44 0.04 0.30 -0.75 4.34 3.49 3dllB1 ARG 119 HB2 -0.28 -0.02 0.01 -0.04 1.90 1.57 3dllB1 ARG 119 HB3 -0.33 0.02 0.08 -0.04 1.80 1.53 3dllB1 ARG 119 HG2 -2.41 -0.03 -0.18 -0.04 1.67 -0.98 3dllB1 ARG 119 HG3 -0.86 0.00 0.03 -0.04 1.67 0.80 3dllB1 ARG 119 HD2 -0.13 -0.07 -0.04 -0.04 3.22 2.94 3dllB1 ARG 119 HD3 0.12 0.18 0.07 -0.04 3.22 3.55 3dllB1 TRP 120 H -0.04 0.45 -0.22 -0.55 7.97 7.62 3dllB1 TRP 120 HA 0.04 0.23 0.86 -0.75 4.62 4.99 3dllB1 TRP 120 HB2 -0.04 -0.06 -0.08 -0.04 3.23 3.00 3dllB1 TRP 120 HB3 0.18 -0.02 0.14 -0.04 3.23 3.48 3dllB1 TRP 120 HD1 -0.35 -0.08 -0.26 -0.04 7.22 6.48 3dllB1 TRP 120 HE1 -0.08 0.50 0.01 -0.04 10.20 10.59 3dllB1 TRP 120 HE3 0.05 -0.02 0.07 -0.04 7.59 7.65 3dllB1 TRP 120 HZ2 -0.01 0.03 0.02 -0.04 7.44 7.45 3dllB1 TRP 120 HZ3 0.02 -0.03 0.04 -0.04 7.13 7.11 3dllB1 TRP 120 HH2 0.00 -0.02 0.03 -0.04 7.19 7.15 3dllB1 ASN 121 H 0.08 0.14 -0.51 -0.55 8.53 7.69 3dllB1 ASN 121 HA 0.11 0.32 0.50 -0.75 4.76 4.94 3dllB1 ASN 121 HB2 0.22 0.25 0.56 -0.04 2.88 3.87 3dllB1 ASN 121 HB3 0.13 -0.02 0.11 -0.04 2.79 2.97 3dllB1 ASN 121 HD21 0.08 -0.05 -0.14 -0.04 7.03 6.89 3dllB1 ASN 121 HD22 0.16 0.08 -0.13 -0.04 7.74 7.82 3dllB1 PHE 122 H 0.57 0.37 -0.25 -0.55 8.34 8.47 3dllB1 PHE 122 HA 0.08 0.03 0.26 -0.75 4.62 4.23 3dllB1 PHE 122 HB2 0.11 -0.07 -0.95 -0.04 3.15 2.21 3dllB1 PHE 122 HB3 0.08 -0.24 0.07 -0.04 3.06 2.93 3dllB1 PHE 122 HD2 0.13 0.03 -0.10 -0.04 7.28 7.30 3dllB1 PHE 122 HE2 0.01 0.01 0.02 -0.04 7.38 7.38 3dllB1 PHE 122 HZ -0.06 0.19 0.01 -0.04 7.32 7.41 3dllB1 ALA 123 H 0.18 -0.11 0.20 -0.55 8.40 8.12 3dllB1 ALA 123 HA 0.10 0.21 0.92 -0.75 4.34 4.81 3dllB1 ALA 123 HB3 0.03 -0.01 -0.00 -0.04 1.41 1.39 3dllB1 GLY 124 H 0.19 -0.23 0.11 -0.55 8.43 7.96 3dllB1 GLY 124 HA2 0.15 0.18 0.25 -0.51 4.01 4.08 3dllB1 GLY 124 HA3 0.14 -0.07 0.07 -0.51 4.01 3.64 3dllB1 GLY 125 H 0.11 0.62 0.00 -0.55 8.43 8.62 3dllB1 GLY 125 HA2 0.05 0.15 0.81 -0.51 4.01 4.50 3dllB1 GLY 125 HA3 0.05 0.10 0.25 -0.51 4.01 3.89 3dllB1 PRO 126 HA -0.00 -0.05 0.44 -0.51 4.44 4.31 3dllB1 PRO 126 HB2 -0.08 0.14 0.05 -0.04 2.28 2.35 3dllB1 PRO 126 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.02 3dllB1 PRO 126 HG2 -0.01 0.08 0.10 -0.04 2.03 2.16 3dllB1 PRO 126 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 3dllB1 PRO 126 HD2 -0.01 0.12 0.16 -0.04 3.68 3.91 3dllB1 PRO 126 HD3 0.02 0.19 0.22 -0.04 3.65 4.04 3dllB1 ALA 127 H -0.03 0.12 0.18 -0.55 8.40 8.11 3dllB1 ALA 127 HA 0.04 0.11 0.65 -0.75 4.34 4.38 3dllB1 ALA 127 HB3 0.05 0.01 0.13 -0.04 1.41 1.56 3dllB1 SER 128 H -0.17 0.12 -0.27 -0.55 8.46 7.59 3dllB1 SER 128 HA -0.36 0.16 0.57 -0.75 4.49 4.10 3dllB1 SER 128 HB2 -0.23 -0.07 0.15 -0.04 3.95 3.76 3dllB1 SER 128 HB3 -0.19 0.05 -0.20 -0.04 3.93 3.55 3dllB1 HIS 129 H -0.17 0.11 0.09 -0.55 8.41 7.90 3dllB1 HIS 129 HA -0.09 -0.01 0.36 -0.75 4.63 4.14 3dllB1 HIS 129 HB2 -0.10 0.21 -0.19 -0.04 3.26 3.14 3dllB1 HIS 129 HB3 -0.08 0.03 0.21 -0.04 3.20 3.32 3dllB1 HIS 129 HD2 -0.05 -0.00 0.06 -0.04 6.97 6.93 3dllB1 HIS 129 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 3dllB1 GLY 130 H -0.14 -0.05 -0.14 -0.55 8.43 7.55 3dllB1 GLY 130 HA2 -0.19 -0.07 0.33 -0.51 4.01 3.57 3dllB1 GLY 130 HA3 -0.11 0.03 0.21 -0.51 4.01 3.64 3dllB1 SER 131 H -0.41 0.18 0.11 -0.55 8.46 7.79 3dllB1 SER 131 HA -0.20 0.16 0.65 -0.75 4.49 4.34 3dllB1 SER 131 HB2 -0.51 0.18 -0.71 -0.04 3.95 2.87 3dllB1 SER 131 HB3 -1.32 -0.06 -0.18 -0.04 3.93 2.33 3dllB1 LYS 132 H -0.01 -0.37 0.30 -0.55 8.42 7.79 3dllB1 LYS 132 HA 0.44 0.12 0.65 -0.75 4.32 4.77 3dllB1 LYS 132 HB2 0.08 0.04 -0.02 -0.04 1.87 1.93 3dllB1 LYS 132 HB3 0.13 0.01 0.12 -0.04 1.79 2.02 3dllB1 LYS 132 HG2 0.06 0.22 -0.27 -0.04 1.46 1.43 3dllB1 LYS 132 HG3 -0.01 -0.16 -0.68 -0.04 1.46 0.57 3dllB1 LYS 132 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.54 3dllB1 LYS 132 HD3 0.02 0.01 -0.09 -0.04 1.68 1.59 3dllB1 LYS 132 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 3dllB1 LYS 132 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 3dllB1 LYS 133 H 0.09 -0.44 0.23 -0.55 8.42 7.75 3dllB1 LYS 133 HA 0.18 0.23 0.86 -0.75 4.32 4.84 3dllB1 LYS 133 HB2 0.08 -0.04 0.05 -0.04 1.87 1.91 3dllB1 LYS 133 HB3 0.06 -0.07 0.13 -0.04 1.79 1.87 3dllB1 LYS 133 HG2 0.09 0.00 0.17 -0.04 1.46 1.69 3dllB1 LYS 133 HG3 0.10 0.10 0.21 -0.04 1.46 1.83 3dllB1 LYS 133 HD2 0.08 0.19 -0.05 -0.04 1.69 1.86 3dllB1 LYS 133 HD3 0.06 -0.05 0.05 -0.04 1.68 1.70 3dllB1 LYS 133 HE2 0.04 -0.00 0.01 -0.04 2.99 3.00 3dllB1 LYS 133 HE3 0.04 -0.08 0.02 -0.04 2.99 2.93 3dllB1 TRP 134 H 1.04 0.00 -0.25 -0.55 7.97 8.22 3dllB1 TRP 134 HA -0.11 0.27 0.11 -0.75 4.62 4.13 3dllB1 TRP 134 HB2 -0.24 -0.03 -0.09 -0.04 3.23 2.83 3dllB1 TRP 134 HB3 -0.31 -0.01 0.08 -0.04 3.23 2.95 3dllB1 TRP 134 HD1 -0.02 0.00 -0.35 -0.04 7.22 6.80 3dllB1 TRP 134 HE1 -0.01 0.06 -0.16 -0.04 10.20 10.05 3dllB1 TRP 134 HE3 -0.12 0.00 0.07 -0.04 7.59 7.50 3dllB1 TRP 134 HZ2 -0.01 -0.00 -0.00 -0.04 7.44 7.39 3dllB1 TRP 134 HZ3 -0.02 -0.01 0.05 -0.04 7.13 7.10 3dllB1 TRP 134 HH2 -0.01 -0.04 0.01 -0.04 7.19 7.11 3dllB1 HIS 135 H -0.31 0.04 0.05 -0.55 8.41 7.64 3dllB1 HIS 135 HA 0.11 0.05 0.34 -0.75 4.63 4.37 3dllB1 HIS 135 HB2 0.04 0.07 -0.06 -0.04 3.26 3.27 3dllB1 HIS 135 HB3 0.05 -0.15 0.20 -0.04 3.20 3.25 3dllB1 HIS 135 HD2 -0.08 0.01 -0.06 -0.04 6.97 6.80 3dllB1 HIS 135 HE1 0.08 -0.00 0.03 -0.04 7.75 7.81 3dllB1 ARG 136 H 0.19 -0.04 0.15 -0.55 8.46 8.21 3dllB1 ARG 136 HA 0.13 -0.06 0.28 -0.75 4.34 3.93 3dllB1 ARG 136 HB2 0.07 -0.02 0.20 -0.04 1.90 2.10 3dllB1 ARG 136 HB3 0.07 0.12 0.04 -0.04 1.80 1.99 3dllB1 ARG 136 HG2 0.07 -0.38 0.24 -0.04 1.67 1.57 3dllB1 ARG 136 HG3 0.04 -0.39 0.22 -0.04 1.67 1.51 3dllB1 ARG 136 HD2 0.00 -0.09 0.24 -0.04 3.22 3.33 3dllB1 ARG 136 HD3 0.03 0.25 0.05 -0.04 3.22 3.50 3dllB1 ARG 137 H 0.11 -0.19 0.08 -0.55 8.46 7.90 3dllB1 ARG 137 HA 0.08 -0.05 0.42 -0.75 4.34 4.04 3dllB1 ARG 137 HB2 0.11 0.71 0.99 -0.04 1.90 3.66 3dllB1 ARG 137 HB3 0.10 0.05 0.16 -0.04 1.80 2.07 3dllB1 ARG 137 HG2 0.07 0.04 0.10 -0.04 1.67 1.84 3dllB1 ARG 137 HG3 0.07 -0.13 0.14 -0.04 1.67 1.71 3dllB1 ARG 137 HD2 0.06 -0.11 0.05 -0.04 3.22 3.17 3dllB1 ARG 137 HD3 0.09 0.18 0.13 -0.04 3.22 3.59 3dllB1 PRO 138 HA 0.47 -0.04 0.47 -0.51 4.44 4.83 3dllB1 PRO 138 HB2 0.25 0.11 -0.01 -0.04 2.28 2.60 3dllB1 PRO 138 HB3 0.21 -0.03 0.12 -0.04 2.02 2.27 3dllB1 PRO 138 HG2 0.10 0.12 -0.31 -0.04 2.03 1.90 3dllB1 PRO 138 HG3 0.08 0.03 -0.02 -0.04 2.03 2.08 3dllB1 PRO 138 HD2 0.08 0.18 0.19 -0.04 3.68 4.09 3dllB1 PRO 138 HD3 0.07 0.03 0.22 -0.04 3.65 3.93 3dllB1 GLY 139 H 0.11 0.08 0.16 -0.55 8.43 8.23 3dllB1 GLY 139 HA2 0.06 0.18 0.41 -0.51 4.01 4.14 3dllB1 GLY 139 HA3 0.02 -0.03 0.38 -0.51 4.01 3.88 3dllB1 SER 140 H 0.02 0.28 0.23 -0.55 8.46 8.44 3dllB1 SER 140 HA 0.01 0.13 0.65 -0.75 4.49 4.53 3dllB1 SER 140 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 3dllB1 SER 140 HB3 -0.00 -0.05 -0.13 -0.04 3.93 3.71 3dllB1 ILE 141 H -0.01 0.11 0.04 -0.55 8.25 7.83 3dllB1 ILE 141 HA 0.00 0.13 0.69 -0.75 4.18 4.25 3dllB1 ILE 141 HB -0.05 -0.15 0.24 -0.04 1.89 1.90 3dllB1 ILE 141 HG12 -0.00 -0.02 0.04 -0.04 1.49 1.46 3dllB1 ILE 141 HG13 -0.01 0.02 0.01 -0.04 1.21 1.20 3dllB1 ILE 141 HG23 -0.04 0.00 0.01 -0.04 0.93 0.86 3dllB1 ILE 141 HD13 0.03 0.01 -0.14 -0.04 0.88 0.73 3dllB1 GLY 142 H -0.08 0.09 0.09 -0.55 8.43 7.99 3dllB1 GLY 142 HA2 -0.15 0.23 0.90 -0.51 4.01 4.49 3dllB1 GLY 142 HA3 -0.22 0.04 0.44 -0.51 4.01 3.76 3dllB1 GLN 143 H -0.13 0.24 0.10 -0.55 8.47 8.13 3dllB1 GLN 143 HA -0.04 0.14 0.75 -0.75 4.36 4.46 3dllB1 GLN 143 HB2 -0.04 0.16 0.14 -0.04 2.15 2.36 3dllB1 GLN 143 HB3 -0.02 -0.08 0.18 -0.04 2.02 2.06 3dllB1 GLN 143 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.33 3dllB1 GLN 143 HG3 -0.02 0.11 -0.28 -0.04 2.39 2.15 3dllB1 GLN 143 HE21 -0.38 0.01 0.02 -0.04 6.97 6.58 3dllB1 GLN 143 HE22 -0.08 0.09 -0.20 -0.04 7.69 7.46 3dllB1 ARG 144 H -0.03 0.03 0.10 -0.55 8.46 8.01 3dllB1 ARG 144 HA -0.03 0.35 1.09 -0.75 4.34 4.99 3dllB1 ARG 144 HB2 -0.02 0.00 0.04 -0.04 1.90 1.88 3dllB1 ARG 144 HB3 -0.01 -0.11 0.19 -0.04 1.80 1.83 3dllB1 ARG 144 HG2 -0.01 -0.03 0.11 -0.04 1.67 1.69 3dllB1 ARG 144 HG3 -0.02 0.10 0.00 -0.04 1.67 1.71 3dllB1 ARG 144 HD2 -0.01 0.02 0.00 -0.04 3.22 3.19 3dllB1 ARG 144 HD3 -0.01 -0.04 0.05 -0.04 3.22 3.18 3dllB1 LYS 145 H -0.01 0.10 0.11 -0.55 8.42 8.07 3dllB1 LYS 145 HA -0.01 0.05 0.23 -0.75 4.32 3.83 3dllB1 LYS 145 HB2 -0.01 -0.02 0.15 -0.04 1.87 1.95 3dllB1 LYS 145 HB3 -0.01 -0.00 -0.02 -0.04 1.79 1.72 3dllB1 LYS 145 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.45 3dllB1 LYS 145 HG3 -0.01 0.02 0.09 -0.04 1.46 1.52 3dllB1 LYS 145 HD2 -0.01 0.00 0.03 -0.04 1.69 1.68 3dllB1 LYS 145 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 3dllB1 LYS 145 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 3dllB1 LYS 145 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 3dllB1 THR 146 H -0.01 -0.09 -0.54 -0.55 8.28 7.09 3dllB1 THR 146 HA 0.00 0.05 0.56 -0.75 4.39 4.25 3dllB1 THR 146 HB 0.01 0.03 -0.03 -0.04 4.32 4.29 3dllB1 THR 146 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 3dllB1 PRO 147 HA 0.01 -0.03 0.29 -0.51 4.44 4.21 3dllB1 PRO 147 HB2 -0.04 0.26 0.18 -0.04 2.28 2.63 3dllB1 PRO 147 HB3 0.01 -0.05 0.11 -0.04 2.02 2.05 3dllB1 PRO 147 HG2 0.07 0.03 -0.21 -0.04 2.03 1.87 3dllB1 PRO 147 HG3 0.09 0.02 -0.00 -0.04 2.03 2.09 3dllB1 PRO 147 HD2 0.02 0.05 -0.10 -0.04 3.68 3.60 3dllB1 PRO 147 HD3 0.02 0.11 0.13 -0.04 3.65 3.88 3dllB1 GLY 148 H -0.01 0.12 -0.12 -0.55 8.43 7.87 3dllB1 GLY 148 HA2 -0.03 0.12 0.04 -0.51 4.01 3.63 3dllB1 GLY 148 HA3 -0.02 -0.04 0.28 -0.51 4.01 3.72 3dllB1 ARG 149 H -0.06 0.51 -1.19 -0.55 8.46 7.17 3dllB1 ARG 149 HA -0.04 0.15 0.74 -0.75 4.34 4.43 3dllB1 ARG 149 HB2 -0.02 -0.07 0.12 -0.04 1.90 1.89 3dllB1 ARG 149 HB3 -0.01 -0.03 -0.20 -0.04 1.80 1.52 3dllB1 ARG 149 HG2 -0.02 -0.10 -0.33 -0.04 1.67 1.18 3dllB1 ARG 149 HG3 -0.05 0.01 -0.70 -0.04 1.67 0.89 3dllB1 ARG 149 HD2 0.05 0.05 -0.24 -0.04 3.22 3.04 3dllB1 ARG 149 HD3 0.02 0.00 -0.12 -0.04 3.22 3.08 3dllB1 VAL 150 H -0.04 0.29 0.14 -0.55 8.24 8.08 3dllB1 VAL 150 HA -0.24 0.11 0.85 -0.75 4.13 4.10 3dllB1 VAL 150 HB -0.08 -0.04 0.06 -0.04 2.12 2.03 3dllB1 VAL 150 HG13 -0.04 0.01 -0.08 -0.04 0.97 0.82 3dllB1 VAL 150 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.78 3dllB1 TYR 151 H -0.35 0.10 0.09 -0.55 8.29 7.59 3dllB1 TYR 151 HA -0.02 -0.00 0.32 -0.75 4.56 4.11 3dllB1 TYR 151 HB2 -0.03 0.00 0.06 -0.04 3.06 3.05 3dllB1 TYR 151 HB3 -0.03 0.03 0.17 -0.04 2.98 3.12 3dllB1 TYR 151 HD2 -0.02 0.01 0.03 -0.04 7.15 7.12 3dllB1 TYR 151 HE2 -0.02 0.01 0.01 -0.04 6.85 6.80 3dllB1 LYS 152 H 0.10 0.07 0.18 -0.55 8.42 8.21 3dllB1 LYS 152 HA 0.04 0.23 0.80 -0.75 4.32 4.64 3dllB1 LYS 152 HB2 0.02 -0.02 0.14 -0.04 1.87 1.97 3dllB1 LYS 152 HB3 0.01 0.00 0.13 -0.04 1.79 1.89 3dllB1 LYS 152 HG2 0.02 0.06 0.05 -0.04 1.46 1.56 3dllB1 LYS 152 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 3dllB1 LYS 152 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 3dllB1 LYS 152 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 3dllB1 LYS 152 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 3dllB1 LYS 152 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 3dllB1 GLY 153 H 0.00 0.17 0.07 -0.55 8.43 8.13 3dllB1 GLY 153 HA2 -0.03 0.03 0.32 -0.51 4.01 3.81 3dllB1 GLY 153 HA3 -0.05 0.06 0.26 -0.51 4.01 3.77 3dllB1 LYS 154 H 0.01 0.20 -1.22 -0.55 8.42 6.85 3dllB1 LYS 154 HA -0.04 -0.05 0.24 -0.75 4.32 3.72 3dllB1 LYS 154 HB2 0.04 0.06 -0.10 -0.04 1.87 1.82 3dllB1 LYS 154 HB3 -0.00 -0.03 -0.04 -0.04 1.79 1.67 3dllB1 LYS 154 HG2 0.01 -0.08 -0.03 -0.04 1.46 1.32 3dllB1 LYS 154 HG3 0.02 0.15 -0.17 -0.04 1.46 1.41 3dllB1 LYS 154 HD2 0.04 0.01 0.01 -0.04 1.69 1.70 3dllB1 LYS 154 HD3 0.09 -0.08 0.00 -0.04 1.68 1.66 3dllB1 LYS 154 HE2 0.04 0.02 0.08 -0.04 2.99 3.08 3dllB1 LYS 154 HE3 -0.01 -0.12 0.01 -0.04 2.99 2.83 3dllB1 ARG 155 H -0.30 0.00 0.14 -0.55 8.46 7.75 3dllB1 ARG 155 HA -0.99 0.04 0.43 -0.75 4.34 3.07 3dllB1 ARG 155 HB2 -0.26 -0.07 0.15 -0.04 1.90 1.67 3dllB1 ARG 155 HB3 -1.64 -0.02 0.00 -0.04 1.80 0.10 3dllB1 ARG 155 HG2 -2.29 0.05 0.09 -0.04 1.67 -0.52 3dllB1 ARG 155 HG3 -0.62 -0.02 0.12 -0.04 1.67 1.11 3dllB1 ARG 155 HD2 0.04 -0.03 0.05 -0.04 3.22 3.24 3dllB1 ARG 155 HD3 -0.05 0.03 0.06 -0.04 3.22 3.23 3dllB1 MET 156 H 0.03 0.22 0.24 -0.55 8.47 8.42 3dllB1 MET 156 HA -0.04 0.02 0.68 -0.75 4.52 4.43 3dllB1 MET 156 HB2 0.06 0.03 -0.02 -0.04 2.15 2.18 3dllB1 MET 156 HB3 0.04 -0.14 0.13 -0.04 2.03 2.02 3dllB1 MET 156 HG2 0.01 -0.03 -0.09 -0.04 2.63 2.48 3dllB1 MET 156 HG3 -0.02 0.78 -0.28 -0.04 2.56 3.00 3dllB1 MET 156 HE3 0.02 -0.03 -0.01 -0.04 2.10 2.04 3dllB1 ALA 157 H 0.04 0.02 0.10 -0.55 8.40 8.01 3dllB1 ALA 157 HA 0.06 0.22 0.42 -0.75 4.34 4.29 3dllB1 ALA 157 HB3 0.01 -0.04 0.03 -0.04 1.41 1.37 3dllB1 GLY 158 H 0.01 0.42 0.37 -0.55 8.43 8.69 3dllB1 GLY 158 HA2 0.06 0.00 0.43 -0.51 4.01 3.99 3dllB1 GLY 158 HA3 0.09 0.11 0.43 -0.51 4.01 4.13 3dllB1 HIS 159 H 0.14 0.10 0.21 -0.55 8.41 8.31 3dllB1 HIS 159 HA -0.03 0.40 0.72 -0.75 4.63 4.97 3dllB1 HIS 159 HB2 -0.01 -0.07 0.13 -0.04 3.26 3.27 3dllB1 HIS 159 HB3 -0.01 -0.02 0.08 -0.04 3.20 3.21 3dllB1 HIS 159 HD2 -0.01 -0.03 -0.02 -0.04 6.97 6.86 3dllB1 HIS 159 HE1 -0.02 -0.11 -0.05 -0.04 7.75 7.53 3dllB1 MET 160 H -0.11 0.50 0.22 -0.55 8.47 8.53 3dllB1 MET 160 HA -0.23 0.13 0.76 -0.75 4.52 4.43 3dllB1 MET 160 HB2 -0.19 0.07 -0.23 -0.04 2.15 1.75 3dllB1 MET 160 HB3 -0.13 -0.06 -0.13 -0.04 2.03 1.67 3dllB1 MET 160 HG2 -0.20 -0.06 -0.13 -0.04 2.63 2.21 3dllB1 MET 160 HG3 -0.31 0.08 0.03 -0.04 2.56 2.33 3dllB1 MET 160 HE3 -0.27 0.00 -0.27 -0.04 2.10 1.52 3dllB1 GLY 161 H -0.22 0.13 0.08 -0.55 8.43 7.88 3dllB1 GLY 161 HA2 -0.15 -0.06 0.32 -0.51 4.01 3.61 3dllB1 GLY 161 HA3 -0.15 0.12 0.60 -0.51 4.01 4.07 3dllB1 MET 162 H -0.10 0.49 -0.31 -0.55 8.47 8.01 3dllB1 MET 162 HA -0.04 0.14 0.19 -0.75 4.52 4.06 3dllB1 MET 162 HB2 -0.01 -0.13 -0.11 -0.04 2.15 1.85 3dllB1 MET 162 HB3 -0.34 0.22 -0.14 -0.04 2.03 1.73 3dllB1 MET 162 HG2 0.23 -0.04 0.04 -0.04 2.63 2.82 3dllB1 MET 162 HG3 0.06 0.02 0.15 -0.04 2.56 2.75 3dllB1 MET 162 HE3 0.01 0.02 -0.12 -0.04 2.10 1.97 3dllB1 GLU 163 H -0.07 -0.05 -0.09 -0.55 8.60 7.85 3dllB1 GLU 163 HA -0.04 0.24 0.71 -0.75 4.29 4.45 3dllB1 GLU 163 HB2 -0.10 0.16 -0.29 -0.04 2.09 1.82 3dllB1 GLU 163 HB3 -0.07 -0.12 -0.11 -0.04 1.99 1.65 3dllB1 GLU 163 HG2 -0.03 0.08 -0.01 -0.04 2.34 2.33 3dllB1 GLU 163 HG3 -0.03 -0.17 0.21 -0.04 2.34 2.31 3dllB1 ARG 164 H -0.02 0.19 0.14 -0.55 8.46 8.22 3dllB1 ARG 164 HA -0.02 0.40 1.25 -0.75 4.34 5.22 3dllB1 ARG 164 HB2 -0.01 -0.01 0.04 -0.04 1.90 1.88 3dllB1 ARG 164 HB3 -0.01 -0.04 0.19 -0.04 1.80 1.89 3dllB1 ARG 164 HG2 -0.02 0.05 -0.22 -0.04 1.67 1.44 3dllB1 ARG 164 HG3 -0.02 0.06 0.02 -0.04 1.67 1.70 3dllB1 ARG 164 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 3dllB1 ARG 164 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.08 3dllB1 VAL 165 H -0.03 0.39 0.19 -0.55 8.24 8.24 3dllB1 VAL 165 HA -0.02 0.22 0.98 -0.75 4.13 4.56 3dllB1 VAL 165 HB -0.03 -0.08 -0.04 -0.04 2.12 1.93 3dllB1 VAL 165 HG13 -0.03 0.00 -0.32 -0.04 0.97 0.59 3dllB1 VAL 165 HG23 -0.04 -0.01 -0.15 -0.04 0.95 0.71 3dllB1 THR 166 H -0.02 0.28 0.18 -0.55 8.28 8.17 3dllB1 THR 166 HA -0.02 0.27 1.01 -0.75 4.39 4.88 3dllB1 THR 166 HB -0.01 -0.03 0.08 -0.04 4.32 4.31 3dllB1 THR 166 HG23 -0.02 -0.01 -0.31 -0.04 1.22 0.85 3dllB1 VAL 167 H -0.03 0.57 0.25 -0.55 8.24 8.49 3dllB1 VAL 167 HA -0.02 0.13 0.94 -0.75 4.13 4.43 3dllB1 VAL 167 HB -0.03 -0.03 -0.02 -0.04 2.12 2.01 3dllB1 VAL 167 HG13 -0.03 0.06 0.03 -0.04 0.97 0.99 3dllB1 VAL 167 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 3dllB1 GLN 168 H -0.01 0.16 0.12 -0.55 8.47 8.19 3dllB1 GLN 168 HA -0.01 0.30 1.37 -0.75 4.36 5.26 3dllB1 GLN 168 HB2 -0.01 0.03 -0.02 -0.04 2.15 2.11 3dllB1 GLN 168 HB3 -0.00 -0.12 0.02 -0.04 2.02 1.87 3dllB1 GLN 168 HG2 -0.01 0.01 -0.33 -0.04 2.40 2.03 3dllB1 GLN 168 HG3 -0.01 0.05 -0.11 -0.04 2.39 2.28 3dllB1 GLN 168 HE21 -0.00 0.16 -0.31 -0.04 6.97 6.77 3dllB1 GLN 168 HE22 -0.00 -0.05 -0.14 -0.04 7.69 7.45 3dllB1 ASN 169 H -0.00 0.15 0.18 -0.55 8.53 8.31 3dllB1 ASN 169 HA 0.00 -0.08 0.34 -0.75 4.76 4.27 3dllB1 ASN 169 HB2 -0.01 0.36 0.23 -0.04 2.88 3.43 3dllB1 ASN 169 HB3 -0.00 -0.02 0.25 -0.04 2.79 2.97 3dllB1 ASN 169 HD21 0.00 -0.07 0.02 -0.04 7.03 6.94 3dllB1 ASN 169 HD22 -0.00 0.07 0.04 -0.04 7.74 7.80 3dllB1 LEU 170 H -0.02 0.52 0.17 -0.55 8.37 8.50 3dllB1 LEU 170 HA -0.02 0.21 0.79 -0.75 4.35 4.57 3dllB1 LEU 170 HB2 -0.05 -0.07 -0.05 -0.04 1.64 1.43 3dllB1 LEU 170 HB3 -0.04 0.03 -0.16 -0.04 1.64 1.42 3dllB1 LEU 170 HG -0.03 -0.05 -0.41 -0.04 1.64 1.12 3dllB1 LEU 170 HD13 -0.04 -0.04 -0.15 -0.04 0.93 0.66 3dllB1 LEU 170 HD23 -0.03 0.07 -0.17 -0.04 0.89 0.72 3dllB1 GLU 171 H -0.02 0.25 0.19 -0.55 8.60 8.48 3dllB1 GLU 171 HA 0.00 0.17 0.34 -0.75 4.29 4.05 3dllB1 GLU 171 HB2 -0.01 0.05 0.14 -0.04 2.09 2.23 3dllB1 GLU 171 HB3 -0.01 -0.12 0.22 -0.04 1.99 2.05 3dllB1 GLU 171 HG2 -0.00 -0.05 -0.31 -0.04 2.34 1.94 3dllB1 GLU 171 HG3 0.00 0.16 -0.08 -0.04 2.34 2.38 3dllB1 VAL 172 H 0.00 0.77 0.20 -0.55 8.24 8.67 3dllB1 VAL 172 HA -0.04 0.10 0.50 -0.75 4.13 3.94 3dllB1 VAL 172 HB 0.03 0.32 0.13 -0.04 2.12 2.57 3dllB1 VAL 172 HG13 0.04 -0.11 -0.31 -0.04 0.97 0.56 3dllB1 VAL 172 HG23 -0.12 -0.01 -0.17 -0.04 0.95 0.61 3dllB1 VAL 173 H -0.02 0.20 0.19 -0.55 8.24 8.06 3dllB1 VAL 173 HA 0.01 0.11 0.53 -0.75 4.13 4.02 3dllB1 VAL 173 HB -0.01 -0.19 0.03 -0.04 2.12 1.91 3dllB1 VAL 173 HG13 0.01 0.00 -0.20 -0.04 0.97 0.74 3dllB1 VAL 173 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.90 3dllB1 GLU 174 H -0.00 0.06 0.02 -0.55 8.60 8.14 3dllB1 GLU 174 HA 0.02 0.17 0.73 -0.75 4.29 4.45 3dllB1 GLU 174 HB2 0.02 0.02 -0.04 -0.04 2.09 2.04 3dllB1 GLU 174 HB3 0.01 -0.05 0.00 -0.04 1.99 1.91 3dllB1 GLU 174 HG2 0.02 -0.03 -0.25 -0.04 2.34 2.03 3dllB1 GLU 174 HG3 0.02 -0.00 -0.07 -0.04 2.34 2.25 3dllB1 ILE 175 H 0.02 0.21 0.01 -0.55 8.25 7.94 3dllB1 ILE 175 HA 0.02 0.12 0.80 -0.75 4.18 4.36 3dllB1 ILE 175 HB 0.04 -0.02 0.02 -0.04 1.89 1.88 3dllB1 ILE 175 HG12 0.01 -0.09 0.03 -0.04 1.49 1.40 3dllB1 ILE 175 HG13 0.02 -0.02 -0.69 -0.04 1.21 0.49 3dllB1 ILE 175 HG23 0.05 0.04 -0.19 -0.04 0.93 0.79 3dllB1 ILE 175 HD13 0.07 0.02 -0.29 -0.04 0.88 0.64 3dllB1 ARG 176 H 0.02 0.25 -0.07 -0.55 8.46 8.10 3dllB1 ARG 176 HA 0.02 0.06 0.63 -0.75 4.34 4.29 3dllB1 ARG 176 HB2 0.02 -0.04 0.15 -0.04 1.90 1.99 3dllB1 ARG 176 HB3 0.02 0.07 0.02 -0.04 1.80 1.86 3dllB1 ARG 176 HG2 0.02 -0.15 -0.17 -0.04 1.67 1.33 3dllB1 ARG 176 HG3 0.01 0.01 -0.10 -0.04 1.67 1.56 3dllB1 ARG 176 HD2 0.02 0.05 -0.04 -0.04 3.22 3.20 3dllB1 ARG 176 HD3 0.02 -0.00 -0.08 -0.04 3.22 3.12 3dllB1 ALA 177 H 0.02 0.18 0.16 -0.55 8.40 8.21 3dllB1 ALA 177 HA 0.03 0.02 0.55 -0.75 4.34 4.19 3dllB1 ALA 177 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 3dllB1 GLY 178 H 0.02 0.17 0.20 -0.55 8.43 8.28 3dllB1 GLY 178 HA2 0.01 0.05 0.36 -0.51 4.01 3.93 3dllB1 GLY 178 HA3 0.01 0.10 0.39 -0.51 4.01 4.00 3dllB1 GLU 179 H 0.02 -0.59 -0.69 -0.55 8.60 6.79 3dllB1 GLU 179 HA 0.02 0.14 0.57 -0.75 4.29 4.26 3dllB1 GLU 179 HB2 0.02 0.13 -0.31 -0.04 2.09 1.89 3dllB1 GLU 179 HB3 0.02 0.37 -0.04 -0.04 1.99 2.30 3dllB1 GLU 179 HG2 0.02 -0.05 0.00 -0.04 2.34 2.27 3dllB1 GLU 179 HG3 0.02 -0.04 0.10 -0.04 2.34 2.38 3dllB1 ASN 180 H 0.03 -0.41 0.10 -0.55 8.53 7.71 3dllB1 ASN 180 HA 0.04 -0.06 0.33 -0.75 4.76 4.31 3dllB1 ASN 180 HB2 0.05 0.07 -0.37 -0.04 2.88 2.58 3dllB1 ASN 180 HB3 0.06 0.06 -0.16 -0.04 2.79 2.71 3dllB1 ASN 180 HD21 0.03 0.03 0.04 -0.04 7.03 7.09 3dllB1 ASN 180 HD22 0.03 -0.11 -0.10 -0.04 7.74 7.52 3dllB1 LEU 181 H 0.02 0.11 -0.92 -0.55 8.37 7.03 3dllB1 LEU 181 HA 0.01 0.22 0.87 -0.75 4.35 4.70 3dllB1 LEU 181 HB2 0.02 0.01 0.07 -0.04 1.64 1.69 3dllB1 LEU 181 HB3 0.01 -0.11 -0.05 -0.04 1.64 1.45 3dllB1 LEU 181 HG 0.02 0.22 0.01 -0.04 1.64 1.84 3dllB1 LEU 181 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.85 3dllB1 LEU 181 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 3dllB1 ILE 182 H -0.01 0.73 0.33 -0.55 8.25 8.75 3dllB1 ILE 182 HA -0.00 0.06 0.74 -0.75 4.18 4.22 3dllB1 ILE 182 HB 0.00 0.02 -0.19 -0.04 1.89 1.68 3dllB1 ILE 182 HG12 -0.06 0.02 -0.09 -0.04 1.49 1.32 3dllB1 ILE 182 HG13 -0.13 -0.00 -0.20 -0.04 1.21 0.84 3dllB1 ILE 182 HG23 -0.04 -0.00 -0.25 -0.04 0.93 0.59 3dllB1 ILE 182 HD13 -0.14 -0.01 -0.50 -0.04 0.88 0.19 3dllB1 LEU 183 H -0.02 0.50 0.21 -0.55 8.37 8.51 3dllB1 LEU 183 HA -0.04 0.21 0.90 -0.75 4.35 4.68 3dllB1 LEU 183 HB2 -0.01 -0.25 0.09 -0.04 1.64 1.43 3dllB1 LEU 183 HB3 -0.02 -0.06 -0.08 -0.04 1.64 1.44 3dllB1 LEU 183 HG -0.00 0.08 -0.29 -0.04 1.64 1.38 3dllB1 LEU 183 HD13 -0.00 -0.02 -0.13 -0.04 0.93 0.74 3dllB1 LEU 183 HD23 -0.01 0.12 -0.33 -0.04 0.89 0.63 3dllB1 VAL 184 H -0.04 0.15 0.00 -0.55 8.24 7.80 3dllB1 VAL 184 HA -0.04 0.21 0.85 -0.75 4.13 4.39 3dllB1 VAL 184 HB -0.06 0.00 -0.14 -0.04 2.12 1.89 3dllB1 VAL 184 HG13 -0.05 0.03 -0.52 -0.04 0.97 0.39 3dllB1 VAL 184 HG23 -0.10 0.01 -0.45 -0.04 0.95 0.37 3dllB1 LYS 185 H -0.03 0.44 0.14 -0.55 8.42 8.41 3dllB1 LYS 185 HA -0.04 0.17 0.48 -0.75 4.32 4.18 3dllB1 LYS 185 HB2 -0.03 -0.05 0.11 -0.04 1.87 1.87 3dllB1 LYS 185 HB3 -0.03 -0.06 0.25 -0.04 1.79 1.91 3dllB1 LYS 185 HG2 -0.03 0.01 -0.12 -0.04 1.46 1.28 3dllB1 LYS 185 HG3 -0.04 0.07 0.07 -0.04 1.46 1.51 3dllB1 LYS 185 HD2 -0.03 0.01 0.02 -0.04 1.69 1.64 3dllB1 LYS 185 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.61 3dllB1 LYS 185 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.96 3dllB1 LYS 185 HE3 -0.02 0.00 0.03 -0.04 2.99 2.96 3dllB1 GLY 186 H -0.05 0.56 0.44 -0.55 8.43 8.84 3dllB1 GLY 186 HA2 -0.04 0.00 0.23 -0.51 4.01 3.70 3dllB1 GLY 186 HA3 -0.04 0.10 0.79 -0.51 4.01 4.36 3dllB1 ALA 187 H -0.03 0.22 0.02 -0.55 8.40 8.06 3dllB1 ALA 187 HA -0.04 0.11 0.69 -0.75 4.34 4.34 3dllB1 ALA 187 HB3 -0.03 0.02 -0.07 -0.04 1.41 1.28 3dllB1 ILE 188 H -0.04 0.13 -0.01 -0.55 8.25 7.78 3dllB1 ILE 188 HA -0.04 0.12 0.47 -0.75 4.18 3.98 3dllB1 ILE 188 HB -0.04 -0.01 -0.12 -0.04 1.89 1.69 3dllB1 ILE 188 HG12 -0.06 0.00 -0.17 -0.04 1.49 1.23 3dllB1 ILE 188 HG13 -0.05 -0.02 -0.16 -0.04 1.21 0.94 3dllB1 ILE 188 HG23 -0.04 0.05 -0.27 -0.04 0.93 0.63 3dllB1 ILE 188 HD13 -0.05 -0.03 -0.12 -0.04 0.88 0.65 3dllB1 PRO 189 HA -0.03 0.03 0.40 -0.51 4.44 4.33 3dllB1 PRO 189 HB2 -0.03 -0.09 -0.11 -0.04 2.28 2.01 3dllB1 PRO 189 HB3 -0.03 -0.04 -0.12 -0.04 2.02 1.79 3dllB1 PRO 189 HG2 -0.03 0.02 -0.21 -0.04 2.03 1.77 3dllB1 PRO 189 HG3 -0.03 0.08 -0.11 -0.04 2.03 1.93 3dllB1 PRO 189 HD2 -0.03 0.09 -0.01 -0.04 3.68 3.69 3dllB1 PRO 189 HD3 -0.03 0.16 0.16 -0.04 3.65 3.89 3dllB1 GLY 190 H -0.03 0.01 0.00 -0.55 8.43 7.87 3dllB1 GLY 190 HA2 -0.02 0.31 0.41 -0.51 4.01 4.20 3dllB1 GLY 190 HA3 -0.02 0.14 0.94 -0.51 4.01 4.56 3dllB1 ALA 191 H -0.01 0.13 0.11 -0.55 8.40 8.07 3dllB1 ALA 191 HA -0.01 0.02 0.40 -0.75 4.34 3.99 3dllB1 ALA 191 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3dllB1 ASN 192 H -0.01 0.05 0.11 -0.55 8.53 8.13 3dllB1 ASN 192 HA -0.00 0.05 0.31 -0.75 4.76 4.36 3dllB1 ASN 192 HB2 -0.00 -0.03 0.03 -0.04 2.88 2.84 3dllB1 ASN 192 HB3 0.00 0.11 -0.05 -0.04 2.79 2.81 3dllB1 ASN 192 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.97 3dllB1 ASN 192 HD22 -0.01 0.00 0.03 -0.04 7.74 7.73 3dllB1 GLY 193 H 0.01 0.57 0.27 -0.55 8.43 8.72 3dllB1 GLY 193 HA2 0.03 0.02 0.36 -0.51 4.01 3.91 3dllB1 GLY 193 HA3 0.02 0.06 0.65 -0.51 4.01 4.23 3dllB1 GLY 194 H 0.01 0.02 0.12 -0.55 8.43 8.03 3dllB1 GLY 194 HA2 0.02 0.16 0.74 -0.51 4.01 4.42 3dllB1 GLY 194 HA3 0.01 0.08 0.26 -0.51 4.01 3.84 3dllB1 LEU 195 H 0.02 0.22 0.22 -0.55 8.37 8.28 3dllB1 LEU 195 HA 0.02 0.33 1.07 -0.75 4.35 5.01 3dllB1 LEU 195 HB2 0.08 0.03 0.04 -0.04 1.64 1.75 3dllB1 LEU 195 HB3 0.04 -0.06 0.17 -0.04 1.64 1.75 3dllB1 LEU 195 HG 0.02 -0.03 -0.29 -0.04 1.64 1.31 3dllB1 LEU 195 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 3dllB1 LEU 195 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.87 3dllB1 VAL 196 H -0.05 0.49 0.29 -0.55 8.24 8.42 3dllB1 VAL 196 HA -0.02 0.37 1.09 -0.75 4.13 4.81 3dllB1 VAL 196 HB -0.04 0.03 -0.09 -0.04 2.12 1.98 3dllB1 VAL 196 HG13 -0.03 -0.01 -0.37 -0.04 0.97 0.52 3dllB1 VAL 196 HG23 -0.06 -0.02 -0.35 -0.04 0.95 0.48 3dllB1 VAL 197 H -0.02 0.71 0.43 -0.55 8.24 8.81 3dllB1 VAL 197 HA 0.03 0.29 1.19 -0.75 4.13 4.89 3dllB1 VAL 197 HB -0.03 -0.04 0.19 -0.04 2.12 2.20 3dllB1 VAL 197 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 3dllB1 VAL 197 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.80 3dllB1 LEU 198 H 0.06 0.58 0.31 -0.55 8.37 8.77 3dllB1 LEU 198 HA -0.08 0.16 0.80 -0.75 4.35 4.47 3dllB1 LEU 198 HB2 -0.12 -0.00 -0.05 -0.04 1.64 1.43 3dllB1 LEU 198 HB3 -0.52 0.02 -0.16 -0.04 1.64 0.93 3dllB1 LEU 198 HG -0.36 -0.01 -0.20 -0.04 1.64 1.03 3dllB1 LEU 198 HD13 -0.11 0.01 -0.30 -0.04 0.93 0.48 3dllB1 LEU 198 HD23 -0.19 -0.01 -0.29 -0.04 0.89 0.37 3dllB1 ARG 199 H 0.02 0.06 0.17 -0.55 8.46 8.16 3dllB1 ARG 199 HA 0.35 0.20 0.91 -0.75 4.34 5.05 3dllB1 ARG 199 HB2 0.06 -0.06 0.01 -0.04 1.90 1.87 3dllB1 ARG 199 HB3 0.08 0.17 0.16 -0.04 1.80 2.17 3dllB1 ARG 199 HG2 0.07 0.06 -0.13 -0.04 1.67 1.64 3dllB1 ARG 199 HG3 0.08 -0.27 -1.23 -0.04 1.67 0.20 3dllB1 ARG 199 HD2 -0.04 -0.06 -0.14 -0.04 3.22 2.95 3dllB1 ARG 199 HD3 -0.01 -0.04 -0.07 -0.04 3.22 3.06 3dllB1 SER 200 H 0.06 0.55 0.09 -0.55 8.46 8.62 3dllB1 SER 200 HA 0.14 0.03 0.52 -0.75 4.49 4.43 3dllB1 SER 200 HB2 -0.02 0.20 -0.03 -0.04 3.95 4.06 3dllB1 SER 200 HB3 -0.04 -0.09 0.13 -0.04 3.93 3.89 3dllB1 ALA 201 H 0.06 0.21 0.20 -0.55 8.40 8.31 3dllB1 ALA 201 HA 0.03 -0.11 0.21 -0.75 4.34 3.72 3dllB1 ALA 201 HB3 0.02 0.00 0.05 -0.04 1.41 1.45 3dllB1 ALA 202 H 0.01 0.01 0.02 -0.55 8.40 7.90 3dllB1 ALA 202 HA 0.00 0.25 0.31 -0.75 4.34 4.15 3dllB1 ALA 202 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 3dllB1 LYS 203 H 0.00 0.16 -1.13 -0.55 8.42 6.89 3dllB1 LYS 203 HA 0.00 0.06 0.26 -0.75 4.32 3.88 3dllB1 LYS 203 HB2 -0.00 0.05 -0.12 -0.04 1.87 1.76 3dllB1 LYS 203 HB3 0.00 0.05 0.49 -0.04 1.79 2.29 3dllB1 LYS 203 HG2 0.00 -0.05 0.11 -0.04 1.46 1.48 3dllB1 LYS 203 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 3dllB1 LYS 203 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 3dllB1 LYS 203 HD3 0.00 0.04 0.06 -0.04 1.68 1.74 3dllB1 LYS 203 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 3dllB1 LYS 203 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 3dllB1 ALA 204 H 0.01 -0.08 -0.14 -0.55 8.40 7.64 3dllB1 ALA 204 HA 0.00 0.25 0.67 -0.75 4.34 4.51 3dllB1 ALA 204 HB3 0.00 -0.03 0.00 -0.04 1.41 1.34 3dllB1 SER 205 H 0.00 0.11 0.02 -0.55 8.46 8.05 3dllB1 SER 205 HA 0.00 0.17 0.25 -0.75 4.49 4.16 3dllB1 SER 205 HB2 0.00 -0.00 0.09 -0.04 3.95 4.00 3dllB1 SER 205 HB3 0.00 0.05 0.07 -0.04 3.93 4.01