============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 3 0.900 34.142 79.983 159.582 -99.200 -91.000 HIS 19 0.900 60.630 77.883 173.195 -99.200 -91.000 PHE 26 1.000 64.403 95.580 183.877 -99.200 -91.000 PHE 49 1.000 74.870 97.533 176.221 -99.200 -91.000 PHE 65 1.000 66.190 94.244 179.161 -99.200 -91.000 PHE 72 1.000 85.724 102.332 175.029 -99.200 -91.000 PHE 80 1.000 70.599 92.835 175.959 -99.200 -91.000 PHE 82 1.000 62.390 90.698 179.962 -99.200 -91.000 TYR 104 0.840 61.616 105.526 172.382 -99.200 -91.000 TYR 105 0.840 62.987 111.739 178.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dllM1 GLN 2 HA 0.07 -0.04 0.19 -0.75 4.36 3.83 3dllM1 GLN 2 HB2 0.01 -0.00 0.06 -0.04 2.15 2.17 3dllM1 GLN 2 HB3 0.01 -0.11 0.11 -0.04 2.02 1.99 3dllM1 GLN 2 HG2 0.02 -0.01 -0.04 -0.04 2.40 2.33 3dllM1 GLN 2 HG3 0.04 0.00 -0.27 -0.04 2.39 2.12 3dllM1 GLN 2 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 3dllM1 GLN 2 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 3dllM1 THR 3 H 0.02 0.11 0.13 -0.55 8.28 7.99 3dllM1 THR 3 HA 0.16 0.12 0.75 -0.75 4.39 4.66 3dllM1 THR 3 HB 0.06 -0.02 0.06 -0.04 4.32 4.37 3dllM1 THR 3 HG23 0.03 0.01 0.01 -0.04 1.22 1.23 3dllM1 HIS 4 H 0.21 0.12 0.05 -0.55 8.41 8.24 3dllM1 HIS 4 HA 0.00 0.41 1.39 -0.75 4.63 5.67 3dllM1 HIS 4 HB2 0.00 -0.04 0.15 -0.04 3.26 3.33 3dllM1 HIS 4 HB3 0.00 0.00 0.07 -0.04 3.20 3.23 3dllM1 HIS 4 HD2 -0.00 -0.04 -0.04 -0.04 6.97 6.84 3dllM1 HIS 4 HE1 -0.00 0.06 -0.09 -0.04 7.75 7.68 3dllM1 ILE 5 H 0.04 0.16 -0.13 -0.55 8.25 7.76 3dllM1 ILE 5 HA 0.04 0.08 0.52 -0.75 4.18 4.07 3dllM1 ILE 5 HB 0.01 0.13 -0.11 -0.04 1.89 1.88 3dllM1 ILE 5 HG12 0.01 0.01 -0.07 -0.04 1.49 1.39 3dllM1 ILE 5 HG13 0.02 -0.02 -0.02 -0.04 1.21 1.15 3dllM1 ILE 5 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.88 3dllM1 ILE 5 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 3dllM1 LYS 6 H 0.02 0.12 0.17 -0.55 8.42 8.18 3dllM1 LYS 6 HA 0.01 0.09 0.57 -0.75 4.32 4.24 3dllM1 LYS 6 HB2 0.01 -0.03 0.16 -0.04 1.87 1.97 3dllM1 LYS 6 HB3 0.01 -0.00 0.03 -0.04 1.79 1.78 3dllM1 LYS 6 HG2 0.01 -0.00 0.04 -0.04 1.46 1.47 3dllM1 LYS 6 HG3 0.02 0.05 0.03 -0.04 1.46 1.52 3dllM1 LYS 6 HD2 0.03 0.12 0.06 -0.04 1.69 1.86 3dllM1 LYS 6 HD3 0.02 -0.06 0.14 -0.04 1.68 1.74 3dllM1 LYS 6 HE2 0.01 -0.00 0.04 -0.04 2.99 3.00 3dllM1 LYS 6 HE3 0.01 -0.02 0.03 -0.04 2.99 2.98 3dllM1 ILE 7 H 0.00 0.29 0.16 -0.55 8.25 8.16 3dllM1 ILE 7 HA 0.00 0.10 0.56 -0.75 4.18 4.09 3dllM1 ILE 7 HB -0.00 0.08 -0.19 -0.04 1.89 1.73 3dllM1 ILE 7 HG12 0.01 -0.01 -0.82 -0.04 1.49 0.63 3dllM1 ILE 7 HG13 0.00 -0.03 -0.17 -0.04 1.21 0.98 3dllM1 ILE 7 HG23 -0.00 -0.05 -0.30 -0.04 0.93 0.53 3dllM1 ILE 7 HD13 0.00 -0.00 0.11 -0.04 0.88 0.95 3dllM1 ASN 8 H -0.00 0.24 0.02 -0.55 8.53 8.24 3dllM1 ASN 8 HA -0.00 0.27 1.05 -0.75 4.76 5.32 3dllM1 ASN 8 HB2 -0.00 0.11 0.09 -0.04 2.88 3.04 3dllM1 ASN 8 HB3 -0.00 -0.00 0.22 -0.04 2.79 2.97 3dllM1 ASN 8 HD21 -0.00 0.04 0.05 -0.04 7.03 7.08 3dllM1 ASN 8 HD22 -0.00 0.10 0.04 -0.04 7.74 7.84 3dllM1 ARG 9 H -0.01 0.35 -0.09 -0.55 8.46 8.16 3dllM1 ARG 9 HA -0.00 0.07 0.34 -0.75 4.34 4.00 3dllM1 ARG 9 HB2 -0.01 0.05 0.08 -0.04 1.90 1.98 3dllM1 ARG 9 HB3 -0.01 0.06 0.05 -0.04 1.80 1.86 3dllM1 ARG 9 HG2 -0.01 -0.00 0.03 -0.04 1.67 1.64 3dllM1 ARG 9 HG3 -0.01 0.00 -0.23 -0.04 1.67 1.39 3dllM1 ARG 9 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 3dllM1 ARG 9 HD3 -0.02 0.04 0.00 -0.04 3.22 3.21 3dllM1 GLY 10 H -0.01 0.04 -0.38 -0.55 8.43 7.54 3dllM1 GLY 10 HA2 -0.00 0.11 0.40 -0.51 4.01 4.01 3dllM1 GLY 10 HA3 -0.00 0.04 0.31 -0.51 4.01 3.84 3dllM1 GLU 11 H -0.00 0.07 -0.05 -0.55 8.60 8.08 3dllM1 GLU 11 HA -0.00 0.01 0.28 -0.75 4.29 3.83 3dllM1 GLU 11 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.13 3dllM1 GLU 11 HB3 -0.00 0.04 0.08 -0.04 1.99 2.07 3dllM1 GLU 11 HG2 -0.00 0.00 -0.05 -0.04 2.34 2.25 3dllM1 GLU 11 HG3 0.00 0.04 -0.32 -0.04 2.34 2.02 3dllM1 LEU 12 H -0.00 0.44 -0.30 -0.55 8.37 7.96 3dllM1 LEU 12 HA 0.00 0.02 0.43 -0.75 4.35 4.05 3dllM1 LEU 12 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 3dllM1 LEU 12 HB3 0.00 0.02 -0.02 -0.04 1.64 1.60 3dllM1 LEU 12 HG 0.00 -0.02 -0.04 -0.04 1.64 1.54 3dllM1 LEU 12 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 3dllM1 LEU 12 HD23 0.00 0.00 0.01 -0.04 0.89 0.87 3dllM1 LEU 13 H 0.00 0.57 -0.10 -0.55 8.37 8.30 3dllM1 LEU 13 HA 0.01 0.01 0.40 -0.75 4.35 4.01 3dllM1 LEU 13 HB2 -0.00 0.40 0.39 -0.04 1.64 2.38 3dllM1 LEU 13 HB3 0.00 -0.11 -0.00 -0.04 1.64 1.49 3dllM1 LEU 13 HG 0.00 -0.02 0.03 -0.04 1.64 1.60 3dllM1 LEU 13 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 3dllM1 LEU 13 HD23 -0.00 -0.00 0.00 -0.04 0.89 0.85 3dllM1 ARG 14 H 0.00 0.31 -0.05 -0.55 8.46 8.17 3dllM1 ARG 14 HA 0.01 -0.03 0.20 -0.75 4.34 3.76 3dllM1 ARG 14 HB2 -0.00 -0.05 0.01 -0.04 1.90 1.82 3dllM1 ARG 14 HB3 -0.00 0.04 -0.04 -0.04 1.80 1.76 3dllM1 ARG 14 HG2 -0.00 0.02 -0.01 -0.04 1.67 1.63 3dllM1 ARG 14 HG3 -0.00 -0.04 0.01 -0.04 1.67 1.60 3dllM1 ARG 14 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 3dllM1 ARG 14 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11 3dllM1 GLY 15 H 0.01 0.33 -0.93 -0.55 8.43 7.29 3dllM1 GLY 15 HA2 0.00 -0.03 0.44 -0.51 4.01 3.91 3dllM1 GLY 15 HA3 0.01 0.09 0.33 -0.51 4.01 3.92 3dllM1 ILE 16 H 0.02 0.43 0.09 -0.55 8.25 8.24 3dllM1 ILE 16 HA 0.05 0.02 0.42 -0.75 4.18 3.91 3dllM1 ILE 16 HB 0.03 0.03 0.24 -0.04 1.89 2.14 3dllM1 ILE 16 HG12 0.02 -0.05 0.06 -0.04 1.49 1.49 3dllM1 ILE 16 HG13 0.02 0.27 0.19 -0.04 1.21 1.64 3dllM1 ILE 16 HG23 0.05 -0.02 0.09 -0.04 0.93 1.01 3dllM1 ILE 16 HD13 0.01 -0.03 0.02 -0.04 0.88 0.84 3dllM1 GLU 17 H 0.03 0.32 -0.41 -0.55 8.60 7.99 3dllM1 GLU 17 HA 0.16 0.08 0.54 -0.75 4.29 4.31 3dllM1 GLU 17 HB2 0.04 0.23 -0.40 -0.04 2.09 1.92 3dllM1 GLU 17 HB3 0.03 0.00 -0.26 -0.04 1.99 1.71 3dllM1 GLU 17 HG2 0.03 -0.04 -0.06 -0.04 2.34 2.23 3dllM1 GLU 17 HG3 0.05 0.05 0.17 -0.04 2.34 2.57 3dllM1 GLN 18 H 0.01 0.44 0.14 -0.55 8.47 8.51 3dllM1 GLN 18 HA -0.01 0.08 0.64 -0.75 4.36 4.31 3dllM1 GLN 18 HB2 -0.02 -0.03 0.23 -0.04 2.15 2.29 3dllM1 GLN 18 HB3 -0.01 0.04 0.19 -0.04 2.02 2.19 3dllM1 GLN 18 HG2 -0.01 0.25 0.25 -0.04 2.40 2.84 3dllM1 GLN 18 HG3 -0.03 -0.02 0.07 -0.04 2.39 2.37 3dllM1 GLN 18 HE21 -0.01 -0.04 0.05 -0.04 6.97 6.92 3dllM1 GLN 18 HE22 -0.02 0.01 0.11 -0.04 7.69 7.75 3dllM1 ASP 19 H -0.06 0.06 -1.13 -0.55 8.40 6.72 3dllM1 ASP 19 HA -0.21 0.20 0.80 -0.75 4.63 4.67 3dllM1 ASP 19 HB2 -0.62 0.02 -0.17 -0.04 2.71 1.90 3dllM1 ASP 19 HB3 -0.31 0.01 0.08 -0.04 2.70 2.44 3dllM1 HIS 20 H -0.05 0.20 -0.20 -0.55 8.41 7.81 3dllM1 HIS 20 HA 0.02 0.17 0.55 -0.75 4.63 4.61 3dllM1 HIS 20 HB2 0.01 -0.02 0.17 -0.04 3.26 3.38 3dllM1 HIS 20 HB3 0.02 0.03 0.17 -0.04 3.20 3.38 3dllM1 HIS 20 HD2 0.00 -0.01 -0.26 -0.04 6.97 6.66 3dllM1 HIS 20 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.65 3dllM1 THR 21 H -0.01 0.28 -0.14 -0.55 8.28 7.86 3dllM1 THR 21 HA 0.04 0.17 0.78 -0.75 4.39 4.63 3dllM1 THR 21 HB -0.00 -0.16 0.12 -0.04 4.32 4.23 3dllM1 THR 21 HG23 0.01 0.00 -0.16 -0.04 1.22 1.02 3dllM1 ARG 22 H 0.08 0.23 0.07 -0.55 8.46 8.29 3dllM1 ARG 22 HA 0.03 0.14 0.79 -0.75 4.34 4.54 3dllM1 ARG 22 HB2 0.06 -0.00 -0.21 -0.04 1.90 1.71 3dllM1 ARG 22 HB3 0.11 0.02 -0.30 -0.04 1.80 1.59 3dllM1 ARG 22 HG2 0.00 -0.09 -0.10 -0.04 1.67 1.44 3dllM1 ARG 22 HG3 0.01 -0.04 0.01 -0.04 1.67 1.61 3dllM1 ARG 22 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.16 3dllM1 ARG 22 HD3 0.04 0.51 0.08 -0.04 3.22 3.80 3dllM1 GLN 23 H 0.01 0.15 0.05 -0.55 8.47 8.14 3dllM1 GLN 23 HA 0.10 0.22 1.09 -0.75 4.36 5.02 3dllM1 GLN 23 HB2 0.00 -0.07 0.12 -0.04 2.15 2.17 3dllM1 GLN 23 HB3 -0.01 0.10 0.23 -0.04 2.02 2.29 3dllM1 GLN 23 HG2 0.03 0.06 -0.02 -0.04 2.40 2.43 3dllM1 GLN 23 HG3 0.02 -0.04 -0.19 -0.04 2.39 2.13 3dllM1 GLN 23 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.85 3dllM1 GLN 23 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 3dllM1 LEU 24 H -0.21 0.08 -0.03 -0.55 8.37 7.67 3dllM1 LEU 24 HA -0.13 0.01 0.32 -0.75 4.35 3.79 3dllM1 LEU 24 HB2 -0.45 0.15 0.01 -0.04 1.64 1.31 3dllM1 LEU 24 HB3 -0.25 -0.07 0.14 -0.04 1.64 1.42 3dllM1 LEU 24 HG -1.22 -0.02 0.04 -0.04 1.64 0.39 3dllM1 LEU 24 HD13 -1.03 -0.02 -0.06 -0.04 0.93 -0.22 3dllM1 LEU 24 HD23 -0.21 -0.00 -0.01 -0.04 0.89 0.61 3dllM1 PRO 25 HA -0.05 0.07 0.42 -0.51 4.44 4.37 3dllM1 PRO 25 HB2 0.12 0.00 -0.11 -0.04 2.28 2.25 3dllM1 PRO 25 HB3 0.02 -0.07 0.13 -0.04 2.02 2.06 3dllM1 PRO 25 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 3dllM1 PRO 25 HG3 -0.02 0.05 0.08 -0.04 2.03 2.11 3dllM1 PRO 25 HD2 -0.03 0.06 0.07 -0.04 3.68 3.74 3dllM1 PRO 25 HD3 -0.08 0.12 0.20 -0.04 3.65 3.86 3dllM1 ASP 26 H -0.03 -0.01 0.07 -0.55 8.40 7.88 3dllM1 ASP 26 HA -0.26 0.27 0.63 -0.75 4.63 4.51 3dllM1 ASP 26 HB2 -0.09 0.06 0.07 -0.04 2.71 2.71 3dllM1 ASP 26 HB3 -0.07 0.02 0.08 -0.04 2.70 2.70 3dllM1 PHE 27 H 0.03 -0.02 0.07 -0.55 8.34 7.86 3dllM1 PHE 27 HA 0.02 -0.07 0.41 -0.75 4.62 4.23 3dllM1 PHE 27 HB2 0.04 0.10 -0.02 -0.04 3.15 3.23 3dllM1 PHE 27 HB3 0.02 -0.13 -0.21 -0.04 3.06 2.69 3dllM1 PHE 27 HD2 0.05 -0.14 -0.52 -0.04 7.28 6.63 3dllM1 PHE 27 HE2 0.11 -0.07 -0.16 -0.04 7.38 7.22 3dllM1 PHE 27 HZ -0.46 -0.06 -0.12 -0.04 7.32 6.64 3dllM1 ARG 28 H 0.21 0.19 0.24 -0.55 8.46 8.54 3dllM1 ARG 28 HA 0.14 0.26 1.02 -0.75 4.34 5.01 3dllM1 ARG 28 HB2 0.08 -0.00 0.09 -0.04 1.90 2.03 3dllM1 ARG 28 HB3 0.06 -0.02 0.00 -0.04 1.80 1.80 3dllM1 ARG 28 HG2 0.03 0.11 -0.37 -0.04 1.67 1.40 3dllM1 ARG 28 HG3 0.05 -0.06 -0.07 -0.04 1.67 1.55 3dllM1 ARG 28 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.13 3dllM1 ARG 28 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 3dllM1 PRO 29 HA 0.04 0.20 0.47 -0.51 4.44 4.65 3dllM1 PRO 29 HB2 0.04 -0.10 -0.07 -0.04 2.28 2.11 3dllM1 PRO 29 HB3 0.01 0.06 0.16 -0.04 2.02 2.21 3dllM1 PRO 29 HG2 0.05 -0.09 -0.18 -0.04 2.03 1.76 3dllM1 PRO 29 HG3 0.05 0.31 -0.13 -0.04 2.03 2.22 3dllM1 PRO 29 HD2 0.07 0.10 -0.07 -0.04 3.68 3.75 3dllM1 PRO 29 HD3 0.09 0.36 -0.92 -0.04 3.65 3.13 3dllM1 GLY 30 H 0.00 0.06 0.10 -0.55 8.43 8.05 3dllM1 GLY 30 HA2 0.00 -0.04 0.41 -0.51 4.01 3.86 3dllM1 GLY 30 HA3 0.02 0.11 0.72 -0.51 4.01 4.36 3dllM1 ASP 31 H -0.02 0.07 0.08 -0.55 8.40 7.98 3dllM1 ASP 31 HA -0.07 -0.00 0.18 -0.75 4.63 3.98 3dllM1 ASP 31 HB2 -0.03 0.08 -0.18 -0.04 2.71 2.54 3dllM1 ASP 31 HB3 -0.03 -0.08 -0.02 -0.04 2.70 2.53 3dllM1 THR 32 H -0.12 0.35 0.11 -0.55 8.28 8.08 3dllM1 THR 32 HA -0.10 -0.11 0.82 -0.75 4.39 4.24 3dllM1 THR 32 HB -0.45 0.07 -0.16 -0.04 4.32 3.74 3dllM1 THR 32 HG23 -0.30 0.01 -0.23 -0.04 1.22 0.66 3dllM1 VAL 33 H -0.08 0.58 0.30 -0.55 8.24 8.49 3dllM1 VAL 33 HA -0.02 0.12 0.87 -0.75 4.13 4.34 3dllM1 VAL 33 HB -0.03 -0.02 0.05 -0.04 2.12 2.08 3dllM1 VAL 33 HG13 -0.01 0.05 -0.30 -0.04 0.97 0.67 3dllM1 VAL 33 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.82 3dllM1 ARG 34 H -0.02 0.48 0.07 -0.55 8.46 8.44 3dllM1 ARG 34 HA -0.09 0.22 1.01 -0.75 4.34 4.73 3dllM1 ARG 34 HB2 -0.26 -0.02 -0.11 -0.04 1.90 1.47 3dllM1 ARG 34 HB3 -0.21 -0.08 0.02 -0.04 1.80 1.49 3dllM1 ARG 34 HG2 -0.20 -0.11 -0.35 -0.04 1.67 0.96 3dllM1 ARG 34 HG3 -0.22 0.17 -0.28 -0.04 1.67 1.30 3dllM1 ARG 34 HD2 -2.52 -0.06 -0.16 -0.04 3.22 0.44 3dllM1 ARG 34 HD3 -1.22 0.03 -0.20 -0.04 3.22 1.79 3dllM1 VAL 35 H -0.04 0.87 0.38 -0.55 8.24 8.90 3dllM1 VAL 35 HA 0.01 0.18 1.05 -0.75 4.13 4.61 3dllM1 VAL 35 HB 0.00 0.06 0.07 -0.04 2.12 2.21 3dllM1 VAL 35 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.86 3dllM1 VAL 35 HG23 -0.01 0.03 0.03 -0.04 0.95 0.97 3dllM1 ASP 36 H 0.04 0.76 0.28 -0.55 8.40 8.93 3dllM1 ASP 36 HA 0.04 -0.24 0.86 -0.75 4.63 4.54 3dllM1 ASP 36 HB2 0.14 0.52 0.24 -0.04 2.71 3.58 3dllM1 ASP 36 HB3 0.10 -0.08 -0.18 -0.04 2.70 2.50 3dllM1 THR 37 H 0.06 0.25 0.06 -0.55 8.28 8.10 3dllM1 THR 37 HA 0.04 0.22 0.81 -0.75 4.39 4.70 3dllM1 THR 37 HB 0.05 0.02 0.14 -0.04 4.32 4.48 3dllM1 THR 37 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.11 3dllM1 LYS 38 H 0.03 0.69 0.09 -0.55 8.42 8.69 3dllM1 LYS 38 HA 0.04 0.17 0.82 -0.75 4.32 4.60 3dllM1 LYS 38 HB2 0.03 -0.06 -0.38 -0.04 1.87 1.42 3dllM1 LYS 38 HB3 0.03 0.04 0.06 -0.04 1.79 1.88 3dllM1 LYS 38 HG2 0.06 0.10 -0.30 -0.04 1.46 1.28 3dllM1 LYS 38 HG3 0.04 -0.05 -0.11 -0.04 1.46 1.30 3dllM1 LYS 38 HD2 0.03 0.07 -0.00 -0.04 1.69 1.75 3dllM1 LYS 38 HD3 0.05 0.00 0.06 -0.04 1.68 1.74 3dllM1 LYS 38 HE2 0.08 0.01 -0.04 -0.04 2.99 2.99 3dllM1 LYS 38 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.93 3dllM1 VAL 39 H 0.03 0.18 -0.04 -0.55 8.24 7.86 3dllM1 VAL 39 HA 0.02 0.12 0.40 -0.75 4.13 3.92 3dllM1 VAL 39 HB 0.02 0.06 -0.05 -0.04 2.12 2.11 3dllM1 VAL 39 HG13 0.02 -0.00 0.02 -0.04 0.97 0.97 3dllM1 VAL 39 HG23 0.02 -0.01 -0.19 -0.04 0.95 0.73 3dllM1 ARG 40 H 0.03 -0.07 -0.91 -0.55 8.46 6.95 3dllM1 ARG 40 HA 0.02 -0.02 0.33 -0.75 4.34 3.91 3dllM1 ARG 40 HB2 0.03 0.01 0.07 -0.04 1.90 1.97 3dllM1 ARG 40 HB3 0.02 -0.00 0.15 -0.04 1.80 1.92 3dllM1 ARG 40 HG2 0.03 -0.06 -0.04 -0.04 1.67 1.56 3dllM1 ARG 40 HG3 0.03 0.03 0.01 -0.04 1.67 1.70 3dllM1 ARG 40 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.19 3dllM1 ARG 40 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.17 3dllM1 GLU 41 H 0.01 1.35 0.51 -0.55 8.60 9.93 3dllM1 GLU 41 HA 0.01 -0.09 0.43 -0.75 4.29 3.89 3dllM1 GLU 41 HB2 0.01 0.15 0.03 -0.04 2.09 2.24 3dllM1 GLU 41 HB3 0.01 -0.14 0.17 -0.04 1.99 1.99 3dllM1 GLU 41 HG2 0.01 0.00 0.28 -0.04 2.34 2.59 3dllM1 GLU 41 HG3 0.02 0.11 -0.38 -0.04 2.34 2.05 3dllM1 GLY 42 H 0.01 0.01 0.16 -0.55 8.43 8.07 3dllM1 GLY 42 HA2 0.01 -0.01 0.40 -0.51 4.01 3.90 3dllM1 GLY 42 HA3 0.01 -0.01 0.38 -0.51 4.01 3.88 3dllM1 ASN 43 H 0.01 0.07 0.17 -0.55 8.53 8.24 3dllM1 ASN 43 HA 0.01 0.02 0.31 -0.75 4.76 4.35 3dllM1 ASN 43 HB2 0.01 -0.03 0.16 -0.04 2.88 2.98 3dllM1 ASN 43 HB3 0.01 -0.01 0.07 -0.04 2.79 2.81 3dllM1 ASN 43 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 3dllM1 ASN 43 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 3dllM1 ARG 44 H 0.01 -0.04 -0.72 -0.55 8.46 7.16 3dllM1 ARG 44 HA 0.01 -0.07 0.52 -0.75 4.34 4.04 3dllM1 ARG 44 HB2 0.01 -0.12 0.06 -0.04 1.90 1.80 3dllM1 ARG 44 HB3 0.01 0.30 0.18 -0.04 1.80 2.25 3dllM1 ARG 44 HG2 0.01 -0.02 -0.29 -0.04 1.67 1.33 3dllM1 ARG 44 HG3 0.01 -0.04 -0.05 -0.04 1.67 1.54 3dllM1 ARG 44 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.09 3dllM1 ARG 44 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 3dllM1 THR 45 H 0.01 0.10 0.16 -0.55 8.28 8.01 3dllM1 THR 45 HA 0.02 0.15 0.83 -0.75 4.39 4.64 3dllM1 THR 45 HB 0.01 -0.03 0.23 -0.04 4.32 4.50 3dllM1 THR 45 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 3dllM1 ARG 46 H 0.02 0.33 -0.18 -0.55 8.46 8.08 3dllM1 ARG 46 HA 0.01 0.12 0.45 -0.75 4.34 4.17 3dllM1 ARG 46 HB2 0.01 0.04 -0.02 -0.04 1.90 1.89 3dllM1 ARG 46 HB3 0.02 0.07 -0.03 -0.04 1.80 1.81 3dllM1 ARG 46 HG2 0.02 -0.05 -0.04 -0.04 1.67 1.55 3dllM1 ARG 46 HG3 0.01 0.03 0.07 -0.04 1.67 1.75 3dllM1 ARG 46 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 3dllM1 ARG 46 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 3dllM1 SER 47 H 0.02 0.17 0.05 -0.55 8.46 8.15 3dllM1 SER 47 HA 0.03 0.05 0.72 -0.75 4.49 4.54 3dllM1 SER 47 HB2 0.02 0.13 0.04 -0.04 3.95 4.10 3dllM1 SER 47 HB3 0.02 0.04 -0.15 -0.04 3.93 3.80 3dllM1 GLN 48 H 0.05 0.13 0.03 -0.55 8.47 8.13 3dllM1 GLN 48 HA 0.02 0.11 0.61 -0.75 4.36 4.35 3dllM1 GLN 48 HB2 0.07 0.03 0.00 -0.04 2.15 2.20 3dllM1 GLN 48 HB3 0.05 -0.03 -0.03 -0.04 2.02 1.97 3dllM1 GLN 48 HG2 0.01 0.01 0.01 -0.04 2.40 2.39 3dllM1 GLN 48 HG3 0.02 -0.03 -0.05 -0.04 2.39 2.29 3dllM1 GLN 48 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 3dllM1 GLN 48 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 3dllM1 ALA 49 H 0.00 0.17 0.04 -0.55 8.40 8.06 3dllM1 ALA 49 HA 0.04 0.26 1.01 -0.75 4.34 4.90 3dllM1 ALA 49 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.36 3dllM1 PHE 50 H 0.18 0.25 0.16 -0.55 8.34 8.38 3dllM1 PHE 50 HA 0.03 0.08 0.55 -0.75 4.62 4.53 3dllM1 PHE 50 HB2 0.16 0.00 0.05 -0.04 3.15 3.32 3dllM1 PHE 50 HB3 0.01 -0.03 -0.04 -0.04 3.06 2.96 3dllM1 PHE 50 HD2 0.09 -0.10 -0.06 -0.04 7.28 7.18 3dllM1 PHE 50 HE2 0.02 0.04 -0.22 -0.04 7.38 7.17 3dllM1 PHE 50 HZ 0.02 0.03 -0.31 -0.04 7.32 7.01 3dllM1 GLU 51 H 0.48 0.15 0.03 -0.55 8.60 8.71 3dllM1 GLU 51 HA 0.08 0.06 0.67 -0.75 4.29 4.35 3dllM1 GLU 51 HB2 0.01 0.01 0.17 -0.04 2.09 2.25 3dllM1 GLU 51 HB3 0.00 0.04 -0.47 -0.04 1.99 1.52 3dllM1 GLU 51 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.24 3dllM1 GLU 51 HG3 -0.01 -0.05 0.09 -0.04 2.34 2.33 3dllM1 GLY 52 H 0.03 0.37 0.25 -0.55 8.43 8.53 3dllM1 GLY 52 HA2 0.01 -0.05 0.50 -0.51 4.01 3.97 3dllM1 GLY 52 HA3 0.08 0.22 0.53 -0.51 4.01 4.33 3dllM1 VAL 53 H -0.02 0.07 0.14 -0.55 8.24 7.88 3dllM1 VAL 53 HA -0.06 -0.05 0.13 -0.75 4.13 3.40 3dllM1 VAL 53 HB -0.05 -0.01 -0.04 -0.04 2.12 1.98 3dllM1 VAL 53 HG13 -0.05 -0.05 -0.22 -0.04 0.97 0.61 3dllM1 VAL 53 HG23 -0.03 -0.01 0.08 -0.04 0.95 0.95 3dllM1 VAL 54 H -0.06 0.05 0.02 -0.55 8.24 7.70 3dllM1 VAL 54 HA -0.16 0.32 0.94 -0.75 4.13 4.47 3dllM1 VAL 54 HB -0.13 0.04 -0.02 -0.04 2.12 1.97 3dllM1 VAL 54 HG13 0.20 -0.07 -0.29 -0.04 0.97 0.76 3dllM1 VAL 54 HG23 -0.21 0.03 -0.09 -0.04 0.95 0.64 3dllM1 ILE 55 H -0.08 0.58 0.19 -0.55 8.25 8.39 3dllM1 ILE 55 HA -0.07 0.28 1.28 -0.75 4.18 4.91 3dllM1 ILE 55 HB -0.16 -0.01 0.18 -0.04 1.89 1.85 3dllM1 ILE 55 HG12 -0.05 0.03 -0.28 -0.04 1.49 1.15 3dllM1 ILE 55 HG13 -0.03 0.02 -0.20 -0.04 1.21 0.95 3dllM1 ILE 55 HG23 -0.08 -0.02 -0.23 -0.04 0.93 0.56 3dllM1 ILE 55 HD13 0.05 -0.03 -0.12 -0.04 0.88 0.73 3dllM1 ALA 56 H 0.05 0.19 -0.03 -0.55 8.40 8.07 3dllM1 ALA 56 HA 0.01 0.18 0.44 -0.75 4.34 4.21 3dllM1 ALA 56 HB3 -0.02 0.06 0.29 -0.04 1.41 1.69 3dllM1 ILE 57 H 0.07 0.19 0.14 -0.55 8.25 8.10 3dllM1 ILE 57 HA 0.18 0.28 1.12 -0.75 4.18 5.00 3dllM1 ILE 57 HB 0.10 0.14 0.25 -0.04 1.89 2.34 3dllM1 ILE 57 HG12 0.08 -0.03 0.11 -0.04 1.49 1.60 3dllM1 ILE 57 HG13 0.03 -0.06 0.21 -0.04 1.21 1.35 3dllM1 ILE 57 HG23 0.36 -0.01 -0.10 -0.04 0.93 1.14 3dllM1 ILE 57 HD13 0.01 0.01 0.06 -0.04 0.88 0.92 3dllM1 ASN 58 H 0.07 0.02 -0.03 -0.55 8.53 8.04 3dllM1 ASN 58 HA 0.02 -0.00 0.45 -0.75 4.76 4.48 3dllM1 ASN 58 HB2 0.03 0.04 -0.06 -0.04 2.88 2.85 3dllM1 ASN 58 HB3 0.03 -0.03 0.08 -0.04 2.79 2.83 3dllM1 ASN 58 HD21 0.10 -0.01 0.00 -0.04 7.03 7.07 3dllM1 ASN 58 HD22 0.05 0.01 -0.00 -0.04 7.74 7.76 3dllM1 GLY 59 H -0.02 0.02 0.17 -0.55 8.43 8.06 3dllM1 GLY 59 HA2 -0.04 -0.06 0.24 -0.51 4.01 3.64 3dllM1 GLY 59 HA3 -0.08 0.20 0.96 -0.51 4.01 4.57 3dllM1 SER 60 H -0.07 0.24 0.07 -0.55 8.46 8.16 3dllM1 SER 60 HA -0.09 0.20 0.47 -0.75 4.49 4.31 3dllM1 SER 60 HB2 -0.04 -0.03 0.20 -0.04 3.95 4.04 3dllM1 SER 60 HB3 -0.04 0.14 -0.15 -0.04 3.93 3.83 3dllM1 GLY 61 H -0.04 0.15 0.14 -0.55 8.43 8.14 3dllM1 GLY 61 HA2 -0.02 0.10 0.33 -0.51 4.01 3.91 3dllM1 GLY 61 HA3 -0.02 -0.03 0.41 -0.51 4.01 3.86 3dllM1 SER 62 H 0.01 0.09 0.24 -0.55 8.46 8.25 3dllM1 SER 62 HA 0.03 0.29 0.72 -0.75 4.49 4.78 3dllM1 SER 62 HB2 0.07 0.08 0.24 -0.04 3.95 4.30 3dllM1 SER 62 HB3 0.07 0.00 0.22 -0.04 3.93 4.18 3dllM1 ARG 63 H -0.02 0.01 0.02 -0.55 8.46 7.91 3dllM1 ARG 63 HA -0.01 0.13 0.61 -0.75 4.34 4.31 3dllM1 ARG 63 HB2 -0.03 0.03 0.11 -0.04 1.90 1.96 3dllM1 ARG 63 HB3 -0.02 -0.04 0.06 -0.04 1.80 1.76 3dllM1 ARG 63 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 3dllM1 ARG 63 HG3 -0.01 -0.07 0.01 -0.04 1.67 1.56 3dllM1 ARG 63 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 3dllM1 ARG 63 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 3dllM1 LYS 64 H -0.11 0.34 -0.32 -0.55 8.42 7.78 3dllM1 LYS 64 HA -0.16 -0.13 0.43 -0.75 4.32 3.71 3dllM1 LYS 64 HB2 -0.22 -0.15 -0.16 -0.04 1.87 1.30 3dllM1 LYS 64 HB3 -0.52 0.01 -0.10 -0.04 1.79 1.14 3dllM1 LYS 64 HG2 -0.52 0.13 -0.05 -0.04 1.46 0.98 3dllM1 LYS 64 HG3 -0.23 0.16 -0.42 -0.04 1.46 0.93 3dllM1 LYS 64 HD2 -0.27 -0.07 -0.06 -0.04 1.69 1.25 3dllM1 LYS 64 HD3 -0.94 -0.01 -0.08 -0.04 1.68 0.61 3dllM1 LYS 64 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.86 3dllM1 LYS 64 HE3 -0.15 0.08 -0.01 -0.04 2.99 2.87 3dllM1 SER 65 H -0.18 0.49 0.33 -0.55 8.46 8.56 3dllM1 SER 65 HA 0.02 -0.02 0.88 -0.75 4.49 4.61 3dllM1 SER 65 HB2 0.20 0.02 -0.04 -0.04 3.95 4.08 3dllM1 SER 65 HB3 0.05 0.07 -0.26 -0.04 3.93 3.75 3dllM1 PHE 66 H 0.76 0.47 0.41 -0.55 8.34 9.43 3dllM1 PHE 66 HA 0.14 0.24 0.86 -0.75 4.62 5.10 3dllM1 PHE 66 HB2 0.31 0.03 0.18 -0.04 3.15 3.62 3dllM1 PHE 66 HB3 0.47 0.09 -0.11 -0.04 3.06 3.48 3dllM1 PHE 66 HD2 0.38 0.06 0.09 -0.04 7.28 7.77 3dllM1 PHE 66 HE2 -0.12 -0.06 -0.14 -0.04 7.38 7.02 3dllM1 PHE 66 HZ -0.33 -0.04 -0.17 -0.04 7.32 6.74 3dllM1 THR 67 H 0.08 0.51 0.38 -0.55 8.28 8.71 3dllM1 THR 67 HA -0.15 0.39 1.24 -0.75 4.39 5.11 3dllM1 THR 67 HB 0.01 -0.03 0.01 -0.04 4.32 4.27 3dllM1 THR 67 HG23 -0.04 -0.02 -0.20 -0.04 1.22 0.91 3dllM1 VAL 68 H -0.25 0.43 0.38 -0.55 8.24 8.25 3dllM1 VAL 68 HA -0.18 0.14 1.15 -0.75 4.13 4.49 3dllM1 VAL 68 HB -0.21 0.25 0.02 -0.04 2.12 2.14 3dllM1 VAL 68 HG13 -0.49 -0.05 -0.23 -0.04 0.97 0.15 3dllM1 VAL 68 HG23 -0.57 -0.03 0.01 -0.04 0.95 0.32 3dllM1 ARG 69 H -0.07 0.13 0.08 -0.55 8.46 8.05 3dllM1 ARG 69 HA -0.01 0.15 0.81 -0.75 4.34 4.54 3dllM1 ARG 69 HB2 -0.03 -0.07 -0.01 -0.04 1.90 1.75 3dllM1 ARG 69 HB3 0.01 -0.04 0.02 -0.04 1.80 1.75 3dllM1 ARG 69 HG2 -0.01 -0.03 -0.10 -0.04 1.67 1.50 3dllM1 ARG 69 HG3 -0.02 0.00 -0.10 -0.04 1.67 1.51 3dllM1 ARG 69 HD2 0.02 0.04 -0.19 -0.04 3.22 3.05 3dllM1 ARG 69 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.10 3dllM1 LYS 70 H 0.08 0.21 0.28 -0.55 8.42 8.43 3dllM1 LYS 70 HA 0.08 -0.02 0.44 -0.75 4.32 4.07 3dllM1 LYS 70 HB2 0.56 0.13 -0.17 -0.04 1.87 2.34 3dllM1 LYS 70 HB3 0.39 -0.00 -0.13 -0.04 1.79 2.01 3dllM1 LYS 70 HG2 0.01 -0.04 -0.25 -0.04 1.46 1.13 3dllM1 LYS 70 HG3 0.06 0.18 0.09 -0.04 1.46 1.75 3dllM1 LYS 70 HD2 -0.42 -0.18 -0.07 -0.04 1.69 0.97 3dllM1 LYS 70 HD3 -0.42 -0.03 -0.15 -0.04 1.68 1.04 3dllM1 LYS 70 HE2 -0.14 0.01 -0.13 -0.04 2.99 2.68 3dllM1 LYS 70 HE3 -0.15 0.12 0.03 -0.04 2.99 2.95 3dllM1 ILE 71 H 0.01 0.21 0.12 -0.55 8.25 8.04 3dllM1 ILE 71 HA 0.03 0.25 1.09 -0.75 4.18 4.79 3dllM1 ILE 71 HB -0.01 -0.05 0.19 -0.04 1.89 1.98 3dllM1 ILE 71 HG12 0.02 0.06 -0.05 -0.04 1.49 1.48 3dllM1 ILE 71 HG13 0.01 -0.12 -0.18 -0.04 1.21 0.89 3dllM1 ILE 71 HG23 0.00 0.06 -0.18 -0.04 0.93 0.77 3dllM1 ILE 71 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 3dllM1 SER 72 H 0.04 0.39 -0.04 -0.55 8.46 8.31 3dllM1 SER 72 HA -0.15 0.11 0.99 -0.75 4.49 4.68 3dllM1 SER 72 HB2 -0.10 -0.00 0.02 -0.04 3.95 3.82 3dllM1 SER 72 HB3 -0.05 -0.05 -0.09 -0.04 3.93 3.69 3dllM1 PHE 73 H -0.19 0.11 -0.01 -0.55 8.34 7.70 3dllM1 PHE 73 HA -0.01 -0.05 0.36 -0.75 4.62 4.16 3dllM1 PHE 73 HB2 -0.02 0.27 0.43 -0.04 3.15 3.80 3dllM1 PHE 73 HB3 -0.01 -0.05 0.07 -0.04 3.06 3.02 3dllM1 PHE 73 HD2 -0.03 0.09 -0.21 -0.04 7.28 7.10 3dllM1 PHE 73 HE2 -0.03 0.00 -0.04 -0.04 7.38 7.27 3dllM1 PHE 73 HZ -0.03 0.00 -0.03 -0.04 7.32 7.23 3dllM1 GLY 74 H 0.07 0.05 0.02 -0.55 8.43 8.01 3dllM1 GLY 74 HA2 0.04 -0.02 0.30 -0.51 4.01 3.82 3dllM1 GLY 74 HA3 0.06 -0.02 0.32 -0.51 4.01 3.86 3dllM1 GLU 75 H 0.05 0.06 0.25 -0.55 8.60 8.41 3dllM1 GLU 75 HA 0.03 -0.10 0.36 -0.75 4.29 3.82 3dllM1 GLU 75 HB2 0.04 0.10 0.08 -0.04 2.09 2.28 3dllM1 GLU 75 HB3 0.03 -0.01 0.12 -0.04 1.99 2.09 3dllM1 GLU 75 HG2 0.03 -0.02 0.21 -0.04 2.34 2.52 3dllM1 GLU 75 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 3dllM1 GLY 76 H 0.03 0.01 0.19 -0.55 8.43 8.11 3dllM1 GLY 76 HA2 0.04 0.15 0.86 -0.51 4.01 4.56 3dllM1 GLY 76 HA3 0.03 -0.07 0.36 -0.51 4.01 3.82 3dllM1 VAL 77 H 0.08 0.78 0.45 -0.55 8.24 9.00 3dllM1 VAL 77 HA 0.07 0.13 0.93 -0.75 4.13 4.50 3dllM1 VAL 77 HB 0.24 -0.05 -0.06 -0.04 2.12 2.21 3dllM1 VAL 77 HG13 0.17 -0.00 -0.13 -0.04 0.97 0.97 3dllM1 VAL 77 HG23 0.08 0.02 -0.36 -0.04 0.95 0.64 3dllM1 GLU 78 H 0.03 0.24 0.22 -0.55 8.60 8.54 3dllM1 GLU 78 HA -0.06 0.49 1.12 -0.75 4.29 5.09 3dllM1 GLU 78 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.05 3dllM1 GLU 78 HB3 -0.05 0.01 -0.04 -0.04 1.99 1.88 3dllM1 GLU 78 HG2 -0.01 -0.01 -0.11 -0.04 2.34 2.17 3dllM1 GLU 78 HG3 0.01 -0.06 -0.18 -0.04 2.34 2.07 3dllM1 ARG 79 H -0.29 0.45 0.36 -0.55 8.46 8.42 3dllM1 ARG 79 HA -0.23 0.16 0.85 -0.75 4.34 4.37 3dllM1 ARG 79 HB2 -0.70 -0.01 0.01 -0.04 1.90 1.16 3dllM1 ARG 79 HB3 -0.83 0.03 -0.09 -0.04 1.80 0.87 3dllM1 ARG 79 HG2 -0.09 -0.01 -0.35 -0.04 1.67 1.19 3dllM1 ARG 79 HG3 -0.25 -0.03 -0.11 -0.04 1.67 1.24 3dllM1 ARG 79 HD2 -0.12 0.05 0.10 -0.04 3.22 3.20 3dllM1 ARG 79 HD3 0.15 -0.00 -0.06 -0.04 3.22 3.27 3dllM1 VAL 80 H -0.35 0.23 0.12 -0.55 8.24 7.69 3dllM1 VAL 80 HA -0.10 0.30 1.13 -0.75 4.13 4.71 3dllM1 VAL 80 HB -0.08 -0.00 0.10 -0.04 2.12 2.09 3dllM1 VAL 80 HG13 0.04 0.01 -0.17 -0.04 0.97 0.80 3dllM1 VAL 80 HG23 -0.07 -0.01 -0.20 -0.04 0.95 0.63 3dllM1 PHE 81 H 0.37 0.70 0.34 -0.55 8.34 9.20 3dllM1 PHE 81 HA 0.15 0.30 1.20 -0.75 4.62 5.52 3dllM1 PHE 81 HB2 1.11 -0.02 -0.00 -0.04 3.15 4.20 3dllM1 PHE 81 HB3 0.35 0.08 -0.16 -0.04 3.06 3.28 3dllM1 PHE 81 HD2 -0.11 0.08 -0.14 -0.04 7.28 7.07 3dllM1 PHE 81 HE2 -0.22 0.01 -0.15 -0.04 7.38 6.97 3dllM1 PHE 81 HZ 0.01 -0.04 -0.13 -0.04 7.32 7.13 3dllM1 PRO 82 HA 0.14 0.37 0.73 -0.51 4.44 5.18 3dllM1 PRO 82 HB2 0.13 -0.16 0.27 -0.04 2.28 2.47 3dllM1 PRO 82 HB3 0.08 0.17 0.12 -0.04 2.02 2.35 3dllM1 PRO 82 HG2 0.08 0.01 0.10 -0.04 2.03 2.17 3dllM1 PRO 82 HG3 0.08 0.09 -0.05 -0.04 2.03 2.11 3dllM1 PRO 82 HD2 0.24 0.05 0.22 -0.04 3.68 4.15 3dllM1 PRO 82 HD3 0.12 0.33 0.37 -0.04 3.65 4.43 3dllM1 PHE 83 H 0.37 0.32 0.09 -0.55 8.34 8.57 3dllM1 PHE 83 HA -0.06 -0.00 0.22 -0.75 4.62 4.02 3dllM1 PHE 83 HB2 -0.04 0.05 0.01 -0.04 3.15 3.14 3dllM1 PHE 83 HB3 -0.06 -0.05 -0.10 -0.04 3.06 2.81 3dllM1 PHE 83 HD2 -0.16 0.01 -0.02 -0.04 7.28 7.08 3dllM1 PHE 83 HE2 -0.47 0.01 -0.13 -0.04 7.38 6.75 3dllM1 PHE 83 HZ -0.24 0.07 -0.08 -0.04 7.32 7.02 3dllM1 ALA 84 H 0.15 0.09 -0.58 -0.55 8.40 7.51 3dllM1 ALA 84 HA 0.10 0.10 0.56 -0.75 4.34 4.34 3dllM1 ALA 84 HB3 0.09 -0.03 -0.05 -0.04 1.41 1.38 3dllM1 SER 85 H 0.15 1.05 0.03 -0.55 8.46 9.14 3dllM1 SER 85 HA 0.09 0.01 0.40 -0.75 4.49 4.24 3dllM1 SER 85 HB2 0.13 -0.01 0.18 -0.04 3.95 4.21 3dllM1 SER 85 HB3 0.19 0.09 0.09 -0.04 3.93 4.26 3dllM1 PRO 86 HA 0.06 0.20 0.53 -0.51 4.44 4.72 3dllM1 PRO 86 HB2 0.05 -0.05 0.05 -0.04 2.28 2.29 3dllM1 PRO 86 HB3 0.05 0.02 0.15 -0.04 2.02 2.19 3dllM1 PRO 86 HG2 0.05 -0.02 0.09 -0.04 2.03 2.11 3dllM1 PRO 86 HG3 0.07 0.18 0.08 -0.04 2.03 2.31 3dllM1 PRO 86 HD2 0.06 0.02 0.21 -0.04 3.68 3.93 3dllM1 PRO 86 HD3 0.07 0.20 0.24 -0.04 3.65 4.13 3dllM1 LEU 87 H 0.09 0.10 -0.44 -0.55 8.37 7.58 3dllM1 LEU 87 HA 0.07 0.18 0.89 -0.75 4.35 4.74 3dllM1 LEU 87 HB2 0.10 -0.01 0.05 -0.04 1.64 1.74 3dllM1 LEU 87 HB3 0.11 0.06 0.22 -0.04 1.64 1.98 3dllM1 LEU 87 HG 0.06 -0.02 -0.11 -0.04 1.64 1.53 3dllM1 LEU 87 HD13 0.06 0.01 0.01 -0.04 0.93 0.96 3dllM1 LEU 87 HD23 0.05 0.10 -0.08 -0.04 0.89 0.92 3dllM1 VAL 88 H 0.08 0.40 -0.55 -0.55 8.24 7.62 3dllM1 VAL 88 HA 0.07 0.11 0.96 -0.75 4.13 4.52 3dllM1 VAL 88 HB 0.05 0.20 0.08 -0.04 2.12 2.42 3dllM1 VAL 88 HG13 -0.06 -0.03 -0.32 -0.04 0.97 0.52 3dllM1 VAL 88 HG23 0.22 -0.03 -0.23 -0.04 0.95 0.87 3dllM1 ASN 89 H 0.02 0.08 0.09 -0.55 8.53 8.18 3dllM1 ASN 89 HA 0.01 0.09 0.41 -0.75 4.76 4.52 3dllM1 ASN 89 HB2 0.02 -0.07 -0.01 -0.04 2.88 2.77 3dllM1 ASN 89 HB3 0.00 -0.01 0.03 -0.04 2.79 2.77 3dllM1 ASN 89 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 3dllM1 ASN 89 HD22 0.01 0.04 -0.01 -0.04 7.74 7.75 3dllM1 GLN 90 H -0.02 0.37 0.13 -0.55 8.47 8.41 3dllM1 GLN 90 HA -0.05 0.17 0.68 -0.75 4.36 4.41 3dllM1 GLN 90 HB2 -0.03 0.06 -0.07 -0.04 2.15 2.08 3dllM1 GLN 90 HB3 -0.02 0.11 -0.01 -0.04 2.02 2.05 3dllM1 GLN 90 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 3dllM1 GLN 90 HG3 -0.01 0.00 -0.09 -0.04 2.39 2.24 3dllM1 GLN 90 HE21 -0.00 0.01 -0.08 -0.04 6.97 6.85 3dllM1 GLN 90 HE22 -0.00 -0.01 -0.08 -0.04 7.69 7.56 3dllM1 VAL 91 H -0.08 0.23 0.20 -0.55 8.24 8.05 3dllM1 VAL 91 HA -0.08 0.13 0.87 -0.75 4.13 4.30 3dllM1 VAL 91 HB -0.11 0.00 0.04 -0.04 2.12 2.01 3dllM1 VAL 91 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.68 3dllM1 VAL 91 HG23 -0.18 0.01 -0.13 -0.04 0.95 0.62 3dllM1 THR 92 H -0.05 0.39 0.25 -0.55 8.28 8.32 3dllM1 THR 92 HA 0.00 0.13 0.85 -0.75 4.39 4.61 3dllM1 THR 92 HB -0.01 0.05 -0.09 -0.04 4.32 4.23 3dllM1 THR 92 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.03 3dllM1 ILE 93 H 0.03 0.16 0.09 -0.55 8.25 7.98 3dllM1 ILE 93 HA -0.01 0.05 0.44 -0.75 4.18 3.90 3dllM1 ILE 93 HB 0.04 0.01 0.12 -0.04 1.89 2.03 3dllM1 ILE 93 HG12 0.19 0.07 -0.18 -0.04 1.49 1.54 3dllM1 ILE 93 HG13 0.10 -0.02 0.02 -0.04 1.21 1.28 3dllM1 ILE 93 HG23 0.05 0.02 -0.22 -0.04 0.93 0.74 3dllM1 ILE 93 HD13 0.13 -0.01 -0.07 -0.04 0.88 0.89 3dllM1 VAL 94 H -0.04 0.16 0.40 -0.55 8.24 8.22 3dllM1 VAL 94 HA -0.01 0.04 0.42 -0.75 4.13 3.82 3dllM1 VAL 94 HB -0.03 0.13 -0.53 -0.04 2.12 1.65 3dllM1 VAL 94 HG13 -0.01 -0.02 -0.36 -0.04 0.97 0.54 3dllM1 VAL 94 HG23 -0.02 -0.00 -0.20 -0.04 0.95 0.68 3dllM1 GLU 95 H -0.00 0.51 0.04 -0.55 8.60 8.60 3dllM1 GLU 95 HA 0.01 0.01 0.20 -0.75 4.29 3.76 3dllM1 GLU 95 HB2 0.01 -0.04 0.15 -0.04 2.09 2.16 3dllM1 GLU 95 HB3 -0.00 0.35 0.14 -0.04 1.99 2.44 3dllM1 GLU 95 HG2 -0.00 -0.10 -0.22 -0.04 2.34 1.98 3dllM1 GLU 95 HG3 0.01 0.02 -0.50 -0.04 2.34 1.83 3dllM1 ARG 96 H 0.02 0.12 0.12 -0.55 8.46 8.18 3dllM1 ARG 96 HA 0.05 0.19 0.74 -0.75 4.34 4.55 3dllM1 ARG 96 HB2 0.03 -0.00 0.10 -0.04 1.90 1.99 3dllM1 ARG 96 HB3 0.04 0.06 0.08 -0.04 1.80 1.94 3dllM1 ARG 96 HG2 0.06 0.01 -0.02 -0.04 1.67 1.67 3dllM1 ARG 96 HG3 0.03 -0.00 0.03 -0.04 1.67 1.69 3dllM1 ARG 96 HD2 0.04 -0.02 0.03 -0.04 3.22 3.22 3dllM1 ARG 96 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 3dllM1 GLY 97 H 0.04 0.27 0.21 -0.55 8.43 8.40 3dllM1 GLY 97 HA2 0.02 0.22 0.91 -0.51 4.01 4.65 3dllM1 GLY 97 HA3 0.02 -0.07 0.24 -0.51 4.01 3.69 3dllM1 LYS 98 H 0.02 0.18 0.08 -0.55 8.42 8.15 3dllM1 LYS 98 HA 0.03 0.22 1.08 -0.75 4.32 4.89 3dllM1 LYS 98 HB2 0.02 0.00 -0.04 -0.04 1.87 1.81 3dllM1 LYS 98 HB3 0.02 -0.03 0.20 -0.04 1.79 1.95 3dllM1 LYS 98 HG2 0.02 -0.03 0.01 -0.04 1.46 1.41 3dllM1 LYS 98 HG3 0.02 0.05 -0.10 -0.04 1.46 1.39 3dllM1 LYS 98 HD2 0.02 0.03 0.06 -0.04 1.69 1.76 3dllM1 LYS 98 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 3dllM1 LYS 98 HE2 0.01 0.09 -0.01 -0.04 2.99 3.05 3dllM1 LYS 98 HE3 0.01 -0.03 0.00 -0.04 2.99 2.94 3dllM1 VAL 99 H 0.04 0.16 -0.02 -0.55 8.24 7.86 3dllM1 VAL 99 HA 0.06 0.20 0.74 -0.75 4.13 4.37 3dllM1 VAL 99 HB 0.05 -0.01 -0.03 -0.04 2.12 2.10 3dllM1 VAL 99 HG13 0.04 0.01 -0.05 -0.04 0.97 0.94 3dllM1 VAL 99 HG23 0.12 -0.14 0.08 -0.04 0.95 0.97 3dllM1 ARG 100 H 0.05 0.00 0.16 -0.55 8.46 8.12 3dllM1 ARG 100 HA 0.02 0.16 0.48 -0.75 4.34 4.24 3dllM1 ARG 100 HB2 -0.00 -0.05 -0.04 -0.04 1.90 1.77 3dllM1 ARG 100 HB3 -0.00 -0.00 0.19 -0.04 1.80 1.95 3dllM1 ARG 100 HG2 0.01 0.39 0.16 -0.04 1.67 2.19 3dllM1 ARG 100 HG3 0.01 -0.04 -0.39 -0.04 1.67 1.20 3dllM1 ARG 100 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 3dllM1 ARG 100 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 3dllM1 ARG 101 H 0.04 0.19 0.21 -0.55 8.46 8.35 3dllM1 ARG 101 HA 0.02 0.22 0.71 -0.75 4.34 4.53 3dllM1 ARG 101 HB2 0.05 -0.30 0.07 -0.04 1.90 1.67 3dllM1 ARG 101 HB3 0.02 0.00 0.09 -0.04 1.80 1.87 3dllM1 ARG 101 HG2 0.07 -0.34 -0.02 -0.04 1.67 1.34 3dllM1 ARG 101 HG3 0.22 -0.01 -0.04 -0.04 1.67 1.80 3dllM1 ARG 101 HD2 -0.05 0.04 -0.23 -0.04 3.22 2.94 3dllM1 ARG 101 HD3 -0.20 0.04 -0.07 -0.04 3.22 2.95 3dllM1 ALA 102 H 0.01 0.16 0.15 -0.55 8.40 8.17 3dllM1 ALA 102 HA 0.02 0.32 0.94 -0.75 4.34 4.87 3dllM1 ALA 102 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 3dllM1 LYS 103 H -0.01 -0.12 -0.19 -0.55 8.42 7.55 3dllM1 LYS 103 HA -0.22 0.39 1.10 -0.75 4.32 4.84 3dllM1 LYS 103 HB2 -0.07 -0.08 0.10 -0.04 1.87 1.78 3dllM1 LYS 103 HB3 -0.52 -0.13 0.10 -0.04 1.79 1.20 3dllM1 LYS 103 HG2 0.06 -0.00 -0.01 -0.04 1.46 1.47 3dllM1 LYS 103 HG3 -0.56 0.06 0.08 -0.04 1.46 1.00 3dllM1 LYS 103 HD2 -0.09 0.63 -0.06 -0.04 1.69 2.13 3dllM1 LYS 103 HD3 -0.01 -0.14 -0.36 -0.04 1.68 1.13 3dllM1 LYS 103 HE2 0.08 -0.02 -0.01 -0.04 2.99 3.00 3dllM1 LYS 103 HE3 0.08 -0.01 0.06 -0.04 2.99 3.08 3dllM1 LEU 104 H 0.01 0.06 0.10 -0.55 8.37 8.00 3dllM1 LEU 104 HA 0.01 0.00 0.35 -0.75 4.35 3.95 3dllM1 LEU 104 HB2 -0.20 0.88 0.77 -0.04 1.64 3.06 3dllM1 LEU 104 HB3 -0.29 -0.09 0.04 -0.04 1.64 1.25 3dllM1 LEU 104 HG -0.07 0.07 -0.05 -0.04 1.64 1.55 3dllM1 LEU 104 HD13 -0.20 -0.02 0.01 -0.04 0.93 0.69 3dllM1 LEU 104 HD23 0.07 -0.01 -0.36 -0.04 0.89 0.55 3dllM1 TYR 105 H -0.65 0.24 -0.23 -0.55 8.29 7.09 3dllM1 TYR 105 HA -0.06 0.09 0.33 -0.75 4.56 4.17 3dllM1 TYR 105 HB2 0.06 -0.06 0.02 -0.04 3.06 3.04 3dllM1 TYR 105 HB3 0.01 0.08 0.01 -0.04 2.98 3.05 3dllM1 TYR 105 HD2 0.02 -0.02 0.02 -0.04 7.15 7.13 3dllM1 TYR 105 HE2 0.01 0.02 -0.00 -0.04 6.85 6.84 3dllM1 TYR 106 H 0.30 -0.07 -0.60 -0.55 8.29 7.37 3dllM1 TYR 106 HA 0.07 0.07 0.24 -0.75 4.56 4.18 3dllM1 TYR 106 HB2 0.04 0.05 0.03 -0.04 3.06 3.13 3dllM1 TYR 106 HB3 0.06 -0.10 0.02 -0.04 2.98 2.92 3dllM1 TYR 106 HD2 0.01 -0.08 -0.19 -0.04 7.15 6.85 3dllM1 TYR 106 HE2 -0.01 -0.06 -0.03 -0.04 6.85 6.71 3dllM1 LEU 107 H -0.61 1.35 -0.32 -0.55 8.37 8.24 3dllM1 LEU 107 HA -0.32 0.02 0.40 -0.75 4.35 3.70 3dllM1 LEU 107 HB2 -0.48 0.11 -0.00 -0.04 1.64 1.23 3dllM1 LEU 107 HB3 -0.19 -0.05 -0.14 -0.04 1.64 1.22 3dllM1 LEU 107 HG -0.13 -0.03 -0.00 -0.04 1.64 1.44 3dllM1 LEU 107 HD13 -0.25 0.00 0.02 -0.04 0.93 0.66 3dllM1 LEU 107 HD23 -0.16 -0.03 -0.05 -0.04 0.89 0.61 3dllM1 ARG 108 H -0.06 0.88 -0.06 -0.55 8.46 8.67 3dllM1 ARG 108 HA -0.01 -0.07 0.33 -0.75 4.34 3.83 3dllM1 ARG 108 HB2 0.03 0.02 0.16 -0.04 1.90 2.08 3dllM1 ARG 108 HB3 0.02 -0.06 0.11 -0.04 1.80 1.82 3dllM1 ARG 108 HG2 0.02 -0.06 0.01 -0.04 1.67 1.60 3dllM1 ARG 108 HG3 0.02 -0.02 0.12 -0.04 1.67 1.75 3dllM1 ARG 108 HD2 0.10 -0.03 0.05 -0.04 3.22 3.29 3dllM1 ARG 108 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 3dllM1 GLU 109 H -0.00 0.71 0.37 -0.55 8.60 9.13 3dllM1 GLU 109 HA 0.02 -0.01 0.15 -0.75 4.29 3.70 3dllM1 GLU 109 HB2 0.05 0.14 -0.60 -0.04 2.09 1.64 3dllM1 GLU 109 HB3 0.05 -0.06 0.01 -0.04 1.99 1.96 3dllM1 GLU 109 HG2 0.03 -0.08 0.06 -0.04 2.34 2.31 3dllM1 GLU 109 HG3 0.03 -0.03 0.14 -0.04 2.34 2.44