============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 9 0.840 -13.153 -6.274 9.340 -99.200 -91.000 PHE 24 1.000 -12.809 -7.267 2.109 -99.200 -91.000 TYR 28 0.840 -7.827 -14.669 -7.992 -99.200 -91.000 TYR 30 0.840 -3.299 -22.143 -11.819 -99.200 -91.000 PHE 43 1.000 -4.314 -2.908 -8.157 -99.200 -91.000 TYR 45 0.840 -7.434 1.540 -6.305 -99.200 -91.000 TYR 57 0.840 -8.457 17.827 0.734 -99.200 -91.000 TYR 62 0.840 -1.807 7.690 -6.300 -99.200 -91.000 TYR 63 0.840 -1.515 -1.862 -1.476 -99.200 -91.000 TYR 71 0.840 13.191 -21.356 -4.892 -99.200 -91.000 TRP 76 1.040 7.123 -30.026 9.578 -99.200 -91.000 TRP6 76 1.020 8.012 -31.400 11.262 -99.200 -91.000 TYR 80 0.840 4.140 -14.328 1.847 -99.200 -91.000 TYR 87 0.840 4.409 4.950 -9.876 -99.200 -91.000 PHE 90 1.000 1.885 12.057 -4.292 -99.200 -91.000 TYR 95 0.840 -0.887 24.465 10.858 -99.200 -91.000 TYR 98 0.840 3.987 23.484 -1.401 -99.200 -91.000 TYR 105 0.840 11.790 4.906 -4.544 -99.200 -91.000 PHE 107 1.000 14.731 -2.658 -3.746 -99.200 -91.000 TYR 109 0.840 3.551 -3.240 0.798 -99.200 -91.000 PHE 115 1.000 2.964 -25.406 7.244 -99.200 -91.000 PHE 125 1.000 2.232 -12.948 12.876 -99.200 -91.000 TYR 127 0.840 6.110 -9.432 9.204 -99.200 -91.000 TRP 140 1.040 -2.981 -8.023 13.343 -99.200 -91.000 TRP6 140 1.020 -0.926 -7.958 14.478 -99.200 -91.000 TYR 146 0.840 -14.945 -20.179 2.476 -99.200 -91.000 PHE 148 1.000 -16.126 -22.663 -3.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ormA6 ALA 1 H 0.19 0.00 0.02 -0.55 8.40 8.06 1ormA6 ALA 1 HA 0.08 -0.04 0.23 -0.75 4.34 3.86 1ormA6 ALA 1 HB3 0.01 -0.02 0.08 -0.04 1.41 1.43 1ormA6 THR 2 H -0.05 0.18 0.19 -0.55 8.28 8.05 1ormA6 THR 2 HA 0.02 0.02 0.49 -0.75 4.39 4.17 1ormA6 THR 2 HB -0.02 -0.03 0.09 -0.04 4.32 4.32 1ormA6 THR 2 HG23 -0.06 0.07 0.05 -0.04 1.22 1.24 1ormA6 SER 3 H 0.03 0.09 0.13 -0.55 8.46 8.17 1ormA6 SER 3 HA -0.09 0.13 0.58 -0.75 4.49 4.35 1ormA6 SER 3 HB2 0.03 0.13 -0.35 -0.04 3.95 3.73 1ormA6 SER 3 HB3 0.01 -0.10 0.06 -0.04 3.93 3.86 1ormA6 THR 4 H -0.09 0.23 0.24 -0.55 8.28 8.11 1ormA6 THR 4 HA 0.02 0.31 1.05 -0.75 4.39 5.02 1ormA6 THR 4 HB 0.01 0.02 0.07 -0.04 4.32 4.38 1ormA6 THR 4 HG23 0.00 -0.05 -0.19 -0.04 1.22 0.94 1ormA6 VAL 5 H 0.03 0.33 0.20 -0.55 8.24 8.24 1ormA6 VAL 5 HA -0.01 0.11 0.77 -0.75 4.13 4.25 1ormA6 VAL 5 HB -0.07 0.07 -0.27 -0.04 2.12 1.81 1ormA6 VAL 5 HG13 -0.05 0.00 0.03 -0.04 0.97 0.91 1ormA6 VAL 5 HG23 0.04 -0.02 -0.03 -0.04 0.95 0.90 1ormA6 THR 6 H 0.02 0.18 0.05 -0.55 8.28 7.98 1ormA6 THR 6 HA 0.03 -0.00 0.80 -0.75 4.39 4.47 1ormA6 THR 6 HB 0.03 -0.03 -0.04 -0.04 4.32 4.23 1ormA6 THR 6 HG23 0.04 -0.01 -0.27 -0.04 1.22 0.93 1ormA6 GLY 7 H -0.00 0.26 0.21 -0.55 8.43 8.35 1ormA6 GLY 7 HA2 -0.02 -0.01 -0.31 -0.51 4.01 3.17 1ormA6 GLY 7 HA3 -0.03 0.13 0.62 -0.51 4.01 4.23 1ormA6 GLY 8 H -0.10 0.15 -0.06 -0.55 8.43 7.87 1ormA6 GLY 8 HA2 -0.45 -0.20 0.53 -0.51 4.01 3.38 1ormA6 GLY 8 HA3 -0.91 0.24 0.99 -0.51 4.01 3.82 1ormA6 TYR 9 H 0.06 0.29 0.03 -0.55 8.29 8.12 1ormA6 TYR 9 HA -0.06 0.05 0.44 -0.75 4.56 4.24 1ormA6 TYR 9 HB2 -0.04 0.03 0.28 -0.04 3.06 3.30 1ormA6 TYR 9 HB3 0.02 0.04 0.20 -0.04 2.98 3.20 1ormA6 TYR 9 HD2 -0.01 -0.00 0.05 -0.04 7.15 7.15 1ormA6 TYR 9 HE2 0.07 -0.00 0.01 -0.04 6.85 6.89 1ormA6 ALA 10 H -0.05 0.14 0.49 -0.55 8.40 8.43 1ormA6 ALA 10 HA 0.10 0.37 1.02 -0.75 4.34 5.07 1ormA6 ALA 10 HB3 0.03 -0.09 0.13 -0.04 1.41 1.44 1ormA6 GLN 11 H 0.10 0.22 0.26 -0.55 8.47 8.50 1ormA6 GLN 11 HA 0.03 0.04 0.92 -0.75 4.36 4.60 1ormA6 GLN 11 HB2 0.06 -0.02 -0.02 -0.04 2.15 2.13 1ormA6 GLN 11 HB3 0.03 -0.06 0.03 -0.04 2.02 1.98 1ormA6 GLN 11 HG2 0.00 0.00 0.27 -0.04 2.40 2.64 1ormA6 GLN 11 HG3 0.01 0.02 -0.10 -0.04 2.39 2.27 1ormA6 GLN 11 HE21 0.00 0.01 0.05 -0.04 6.97 6.99 1ormA6 GLN 11 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 1ormA6 SER 12 H 0.04 0.23 0.03 -0.55 8.46 8.21 1ormA6 SER 12 HA 0.04 0.21 0.31 -0.75 4.49 4.30 1ormA6 SER 12 HB2 0.05 0.22 0.22 -0.04 3.95 4.40 1ormA6 SER 12 HB3 0.04 -0.29 0.29 -0.04 3.93 3.93 1ormA6 ASP 13 H 0.05 0.01 0.12 -0.55 8.40 8.03 1ormA6 ASP 13 HA 0.08 0.05 0.25 -0.75 4.63 4.24 1ormA6 ASP 13 HB2 0.08 -0.00 -0.19 -0.04 2.71 2.56 1ormA6 ASP 13 HB3 0.08 -0.06 0.10 -0.04 2.70 2.78 1ormA6 ALA 14 H 0.05 0.25 0.14 -0.55 8.40 8.29 1ormA6 ALA 14 HA 0.04 0.13 0.45 -0.75 4.34 4.20 1ormA6 ALA 14 HB3 0.03 0.04 -0.12 -0.04 1.41 1.32 1ormA6 GLN 15 H 0.03 0.41 0.19 -0.55 8.47 8.56 1ormA6 GLN 15 HA 0.03 -0.09 0.39 -0.75 4.36 3.95 1ormA6 GLN 15 HB2 0.03 0.03 0.25 -0.04 2.15 2.42 1ormA6 GLN 15 HB3 0.02 0.05 0.24 -0.04 2.02 2.29 1ormA6 GLN 15 HG2 0.02 0.01 -0.16 -0.04 2.40 2.22 1ormA6 GLN 15 HG3 0.02 -0.03 0.04 -0.04 2.39 2.37 1ormA6 GLN 15 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1ormA6 GLN 15 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 1ormA6 GLY 16 H 0.02 0.04 0.23 -0.55 8.43 8.17 1ormA6 GLY 16 HA2 0.01 -0.06 0.43 -0.51 4.01 3.87 1ormA6 GLY 16 HA3 0.01 0.05 0.37 -0.51 4.01 3.92 1ormA6 GLN 17 H 0.01 -0.09 0.10 -0.55 8.47 7.94 1ormA6 GLN 17 HA 0.01 0.14 0.47 -0.75 4.36 4.23 1ormA6 GLN 17 HB2 0.02 0.28 -0.50 -0.04 2.15 1.90 1ormA6 GLN 17 HB3 0.02 -0.17 -0.18 -0.04 2.02 1.65 1ormA6 GLN 17 HG2 0.02 -0.10 -0.18 -0.04 2.40 2.09 1ormA6 GLN 17 HG3 0.02 0.02 0.02 -0.04 2.39 2.40 1ormA6 GLN 17 HE21 0.01 -0.01 0.06 -0.04 6.97 7.00 1ormA6 GLN 17 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1ormA6 MET 18 H 0.02 0.07 0.15 -0.55 8.47 8.17 1ormA6 MET 18 HA 0.02 -0.02 0.43 -0.75 4.52 4.19 1ormA6 MET 18 HB2 0.01 -0.08 -0.21 -0.04 2.15 1.82 1ormA6 MET 18 HB3 0.01 0.14 0.28 -0.04 2.03 2.42 1ormA6 MET 18 HG2 0.01 0.03 -0.01 -0.04 2.63 2.61 1ormA6 MET 18 HG3 0.01 -0.01 0.03 -0.04 2.56 2.55 1ormA6 MET 18 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.05 1ormA6 ASN 19 H 0.03 0.05 0.12 -0.55 8.53 8.18 1ormA6 ASN 19 HA 0.02 0.21 0.90 -0.75 4.76 5.14 1ormA6 ASN 19 HB2 0.03 -0.05 -0.19 -0.04 2.88 2.63 1ormA6 ASN 19 HB3 0.04 -0.03 -0.14 -0.04 2.79 2.62 1ormA6 ASN 19 HD21 0.04 -0.03 -0.12 -0.04 7.03 6.88 1ormA6 ASN 19 HD22 0.04 -0.01 -0.07 -0.04 7.74 7.65 1ormA6 LYS 20 H 0.03 0.12 0.09 -0.55 8.42 8.10 1ormA6 LYS 20 HA 0.02 0.04 0.30 -0.75 4.32 3.93 1ormA6 LYS 20 HB2 0.05 0.28 -0.17 -0.04 1.87 1.99 1ormA6 LYS 20 HB3 0.05 -0.19 0.10 -0.04 1.79 1.71 1ormA6 LYS 20 HG2 0.05 -0.01 -0.10 -0.04 1.46 1.36 1ormA6 LYS 20 HG3 0.04 -0.05 -0.06 -0.04 1.46 1.35 1ormA6 LYS 20 HD2 0.05 -0.02 -0.18 -0.04 1.69 1.49 1ormA6 LYS 20 HD3 0.05 0.09 -0.38 -0.04 1.68 1.40 1ormA6 LYS 20 HE2 0.07 -0.01 -0.10 -0.04 2.99 2.91 1ormA6 LYS 20 HE3 0.08 0.00 -0.10 -0.04 2.99 2.93 1ormA6 MET 21 H 0.03 -0.06 0.12 -0.55 8.47 8.02 1ormA6 MET 21 HA 0.02 0.11 1.07 -0.75 4.52 4.96 1ormA6 MET 21 HB2 0.00 -0.02 0.11 -0.04 2.15 2.20 1ormA6 MET 21 HB3 -0.01 0.08 0.01 -0.04 2.03 2.07 1ormA6 MET 21 HG2 -0.03 0.09 0.11 -0.04 2.63 2.76 1ormA6 MET 21 HG3 -0.00 0.02 -0.03 -0.04 2.56 2.50 1ormA6 MET 21 HE3 -0.04 0.01 0.02 -0.04 2.10 2.05 1ormA6 GLY 22 H 0.03 -0.06 0.06 -0.55 8.43 7.92 1ormA6 GLY 22 HA2 0.08 -0.01 0.25 -0.51 4.01 3.81 1ormA6 GLY 22 HA3 0.05 0.24 0.80 -0.51 4.01 4.58 1ormA6 GLY 23 H -0.01 0.33 0.13 -0.55 8.43 8.34 1ormA6 GLY 23 HA2 0.03 0.01 0.30 -0.51 4.01 3.85 1ormA6 GLY 23 HA3 0.00 0.30 0.84 -0.51 4.01 4.65 1ormA6 PHE 24 H 0.12 0.20 0.17 -0.55 8.34 8.28 1ormA6 PHE 24 HA 0.01 0.14 1.06 -0.75 4.62 5.07 1ormA6 PHE 24 HB2 -0.03 -0.04 0.06 -0.04 3.15 3.10 1ormA6 PHE 24 HB3 -0.02 0.02 0.11 -0.04 3.06 3.13 1ormA6 PHE 24 HD2 0.00 0.02 -0.12 -0.04 7.28 7.14 1ormA6 PHE 24 HE2 0.06 0.00 0.01 -0.04 7.38 7.42 1ormA6 PHE 24 HZ 0.08 0.00 0.05 -0.04 7.32 7.41 1ormA6 ASN 25 H -0.08 0.12 0.09 -0.55 8.53 8.11 1ormA6 ASN 25 HA 0.07 0.31 0.88 -0.75 4.76 5.27 1ormA6 ASN 25 HB2 0.07 -0.09 -0.08 -0.04 2.88 2.73 1ormA6 ASN 25 HB3 -0.01 0.01 -0.17 -0.04 2.79 2.59 1ormA6 ASN 25 HD21 0.03 0.02 -0.14 -0.04 7.03 6.90 1ormA6 ASN 25 HD22 0.00 -0.03 -0.07 -0.04 7.74 7.60 1ormA6 LEU 26 H 0.12 0.15 -0.07 -0.55 8.37 8.03 1ormA6 LEU 26 HA 0.09 0.08 0.57 -0.75 4.35 4.34 1ormA6 LEU 26 HB2 0.13 0.06 -0.01 -0.04 1.64 1.78 1ormA6 LEU 26 HB3 0.16 0.11 -0.10 -0.04 1.64 1.77 1ormA6 LEU 26 HG 0.17 -0.05 0.06 -0.04 1.64 1.78 1ormA6 LEU 26 HD13 0.18 0.01 -0.04 -0.04 0.93 1.04 1ormA6 LEU 26 HD23 0.15 -0.03 -0.28 -0.04 0.89 0.68 1ormA6 LYS 27 H 0.06 0.10 -0.02 -0.55 8.42 8.01 1ormA6 LYS 27 HA 0.11 -0.10 0.44 -0.75 4.32 4.02 1ormA6 LYS 27 HB2 0.01 -0.04 0.12 -0.04 1.87 1.92 1ormA6 LYS 27 HB3 0.00 0.07 -0.01 -0.04 1.79 1.81 1ormA6 LYS 27 HG2 0.05 0.13 0.00 -0.04 1.46 1.60 1ormA6 LYS 27 HG3 0.05 -0.10 -0.04 -0.04 1.46 1.33 1ormA6 LYS 27 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.57 1ormA6 LYS 27 HD3 -0.04 0.06 -0.03 -0.04 1.68 1.63 1ormA6 LYS 27 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.91 1ormA6 LYS 27 HE3 0.02 0.11 0.02 -0.04 2.99 3.10 1ormA6 TYR 28 H 0.21 0.07 0.22 -0.55 8.29 8.23 1ormA6 TYR 28 HA 0.04 0.19 0.96 -0.75 4.56 5.00 1ormA6 TYR 28 HB2 0.05 -0.01 0.14 -0.04 3.06 3.20 1ormA6 TYR 28 HB3 0.04 -0.04 0.09 -0.04 2.98 3.03 1ormA6 TYR 28 HD2 0.05 0.04 -0.10 -0.04 7.15 7.09 1ormA6 TYR 28 HE2 0.02 -0.00 -0.04 -0.04 6.85 6.79 1ormA6 ARG 29 H -0.03 0.24 0.16 -0.55 8.46 8.28 1ormA6 ARG 29 HA 0.12 0.18 1.09 -0.75 4.34 4.97 1ormA6 ARG 29 HB2 -0.00 -0.00 0.02 -0.04 1.90 1.88 1ormA6 ARG 29 HB3 0.02 -0.02 -0.12 -0.04 1.80 1.64 1ormA6 ARG 29 HG2 0.04 0.16 -0.03 -0.04 1.67 1.79 1ormA6 ARG 29 HG3 -0.03 -0.00 -0.11 -0.04 1.67 1.48 1ormA6 ARG 29 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 1ormA6 ARG 29 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.17 1ormA6 TYR 30 H 0.22 0.23 0.14 -0.55 8.29 8.32 1ormA6 TYR 30 HA 0.04 0.18 0.93 -0.75 4.56 4.96 1ormA6 TYR 30 HB2 0.10 0.01 -0.04 -0.04 3.06 3.10 1ormA6 TYR 30 HB3 0.07 0.12 0.17 -0.04 2.98 3.30 1ormA6 TYR 30 HD2 0.05 0.06 -0.04 -0.04 7.15 7.19 1ormA6 TYR 30 HE2 0.04 0.02 -0.07 -0.04 6.85 6.80 1ormA6 GLU 31 H -0.34 0.26 0.19 -0.55 8.60 8.16 1ormA6 GLU 31 HA -0.25 0.11 0.81 -0.75 4.29 4.20 1ormA6 GLU 31 HB2 -0.07 0.08 0.05 -0.04 2.09 2.10 1ormA6 GLU 31 HB3 -0.05 -0.02 -0.22 -0.04 1.99 1.66 1ormA6 GLU 31 HG2 -0.08 -0.04 -0.08 -0.04 2.34 2.10 1ormA6 GLU 31 HG3 -0.11 0.01 -0.23 -0.04 2.34 1.98 1ormA6 GLU 32 H -0.15 0.31 -0.01 -0.55 8.60 8.21 1ormA6 GLU 32 HA -0.14 0.19 0.87 -0.75 4.29 4.46 1ormA6 GLU 32 HB2 -0.16 0.12 -0.05 -0.04 2.09 1.96 1ormA6 GLU 32 HB3 -0.04 -0.17 0.05 -0.04 1.99 1.79 1ormA6 GLU 32 HG2 -0.06 -0.07 0.17 -0.04 2.34 2.35 1ormA6 GLU 32 HG3 -0.15 0.08 0.01 -0.04 2.34 2.24 1ormA6 ASP 33 H -0.04 0.13 0.14 -0.55 8.40 8.09 1ormA6 ASP 33 HA -0.02 0.13 0.41 -0.75 4.63 4.40 1ormA6 ASP 33 HB2 -0.01 -0.03 0.15 -0.04 2.71 2.78 1ormA6 ASP 33 HB3 -0.00 0.03 0.00 -0.04 2.70 2.69 1ormA6 ASN 34 H -0.00 -0.00 0.00 -0.55 8.53 7.98 1ormA6 ASN 34 HA 0.01 0.06 0.35 -0.75 4.76 4.43 1ormA6 ASN 34 HB2 0.01 -0.08 0.13 -0.04 2.88 2.90 1ormA6 ASN 34 HB3 0.02 0.09 -0.05 -0.04 2.79 2.81 1ormA6 ASN 34 HD21 0.03 -0.00 0.02 -0.04 7.03 7.03 1ormA6 ASN 34 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 1ormA6 SER 35 H -0.00 0.05 -0.27 -0.55 8.46 7.69 1ormA6 SER 35 HA 0.01 0.15 0.36 -0.75 4.49 4.27 1ormA6 SER 35 HB2 0.03 -0.14 -0.29 -0.04 3.95 3.51 1ormA6 SER 35 HB3 0.04 0.12 -0.02 -0.04 3.93 4.03 1ormA6 PRO 36 HA -0.04 -0.10 0.67 -0.51 4.44 4.46 1ormA6 PRO 36 HB2 0.04 -0.05 0.15 -0.04 2.28 2.37 1ormA6 PRO 36 HB3 0.01 0.02 0.15 -0.04 2.02 2.15 1ormA6 PRO 36 HG2 0.05 0.05 0.08 -0.04 2.03 2.17 1ormA6 PRO 36 HG3 0.03 0.06 0.09 -0.04 2.03 2.16 1ormA6 PRO 36 HD2 0.03 0.13 0.21 -0.04 3.68 4.01 1ormA6 PRO 36 HD3 0.02 0.20 0.18 -0.04 3.65 4.01 1ormA6 LEU 37 H 0.06 0.21 0.19 -0.55 8.37 8.28 1ormA6 LEU 37 HA 0.10 0.05 0.43 -0.75 4.35 4.18 1ormA6 LEU 37 HB2 0.17 0.11 -0.45 -0.04 1.64 1.44 1ormA6 LEU 37 HB3 0.34 -0.03 0.14 -0.04 1.64 2.05 1ormA6 LEU 37 HG 0.09 -0.03 0.02 -0.04 1.64 1.69 1ormA6 LEU 37 HD13 0.08 0.01 0.05 -0.04 0.93 1.03 1ormA6 LEU 37 HD23 0.10 -0.02 -0.01 -0.04 0.89 0.91 1ormA6 GLY 38 H 0.08 0.11 0.21 -0.55 8.43 8.29 1ormA6 GLY 38 HA2 0.11 0.12 1.01 -0.51 4.01 4.74 1ormA6 GLY 38 HA3 0.07 0.00 0.37 -0.51 4.01 3.95 1ormA6 VAL 39 H 0.08 0.21 0.10 -0.55 8.24 8.08 1ormA6 VAL 39 HA 0.05 -0.16 0.31 -0.75 4.13 3.58 1ormA6 VAL 39 HB 0.04 0.21 -0.21 -0.04 2.12 2.13 1ormA6 VAL 39 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 1ormA6 VAL 39 HG23 0.02 -0.02 -0.05 -0.04 0.95 0.87 1ormA6 ILE 40 H 0.06 0.28 0.18 -0.55 8.25 8.22 1ormA6 ILE 40 HA 0.05 0.13 0.50 -0.75 4.18 4.11 1ormA6 ILE 40 HB 0.04 0.08 -0.37 -0.04 1.89 1.60 1ormA6 ILE 40 HG12 -0.00 -0.06 0.09 -0.04 1.49 1.48 1ormA6 ILE 40 HG13 0.02 0.01 0.23 -0.04 1.21 1.42 1ormA6 ILE 40 HG23 0.08 0.03 -0.05 -0.04 0.93 0.96 1ormA6 ILE 40 HD13 -0.03 0.04 0.08 -0.04 0.88 0.93 1ormA6 GLY 41 H 0.10 0.17 0.11 -0.55 8.43 8.26 1ormA6 GLY 41 HA2 0.14 -0.01 0.39 -0.51 4.01 4.02 1ormA6 GLY 41 HA3 0.09 0.16 0.89 -0.51 4.01 4.64 1ormA6 SER 42 H 0.20 0.14 0.04 -0.55 8.46 8.30 1ormA6 SER 42 HA 0.28 0.03 0.32 -0.75 4.49 4.37 1ormA6 SER 42 HB2 0.19 -0.04 -0.18 -0.04 3.95 3.88 1ormA6 SER 42 HB3 0.31 0.02 0.11 -0.04 3.93 4.33 1ormA6 PHE 43 H 0.24 0.14 0.02 -0.55 8.34 8.19 1ormA6 PHE 43 HA 0.22 0.21 0.70 -0.75 4.62 5.00 1ormA6 PHE 43 HB2 0.11 0.01 -0.21 -0.04 3.15 3.03 1ormA6 PHE 43 HB3 0.08 -0.04 0.13 -0.04 3.06 3.19 1ormA6 PHE 43 HD2 0.12 0.04 0.00 -0.04 7.28 7.40 1ormA6 PHE 43 HE2 0.10 -0.00 -0.06 -0.04 7.38 7.38 1ormA6 PHE 43 HZ 0.22 0.00 -0.06 -0.04 7.32 7.45 1ormA6 THR 44 H -0.92 0.25 0.12 -0.55 8.28 7.18 1ormA6 THR 44 HA -0.26 0.22 0.69 -0.75 4.39 4.29 1ormA6 THR 44 HB -0.36 -0.11 -0.39 -0.04 4.32 3.43 1ormA6 THR 44 HG23 -0.90 0.04 -0.29 -0.04 1.22 0.02 1ormA6 TYR 45 H -0.05 0.19 0.18 -0.55 8.29 8.07 1ormA6 TYR 45 HA -0.18 0.16 0.93 -0.75 4.56 4.71 1ormA6 TYR 45 HB2 -0.17 -0.04 0.08 -0.04 3.06 2.89 1ormA6 TYR 45 HB3 -0.12 0.16 0.02 -0.04 2.98 3.01 1ormA6 TYR 45 HD2 -0.33 -0.06 -0.31 -0.04 7.15 6.41 1ormA6 TYR 45 HE2 -0.35 0.00 -0.08 -0.04 6.85 6.39 1ormA6 THR 46 H -0.04 0.01 0.19 -0.55 8.28 7.90 1ormA6 THR 46 HA 0.03 0.37 0.76 -0.75 4.39 4.79 1ormA6 THR 46 HB 0.05 -0.12 0.06 -0.04 4.32 4.28 1ormA6 THR 46 HG23 0.08 -0.02 0.04 -0.04 1.22 1.28 1ormA6 GLU 47 H 0.03 -0.02 0.02 -0.55 8.60 8.08 1ormA6 GLU 47 HA 0.01 0.24 0.77 -0.75 4.29 4.55 1ormA6 GLU 47 HB2 0.01 0.03 -0.21 -0.04 2.09 1.87 1ormA6 GLU 47 HB3 0.00 -0.05 0.19 -0.04 1.99 2.09 1ormA6 GLU 47 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1ormA6 GLU 47 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37 1ormA6 LYS 48 H 0.01 0.37 0.08 -0.55 8.42 8.33 1ormA6 LYS 48 HA -0.01 0.18 0.38 -0.75 4.32 4.12 1ormA6 LYS 48 HB2 0.02 -0.07 -0.38 -0.04 1.87 1.40 1ormA6 LYS 48 HB3 0.02 -0.07 0.06 -0.04 1.79 1.75 1ormA6 LYS 48 HG2 -0.01 0.14 0.19 -0.04 1.46 1.74 1ormA6 LYS 48 HG3 0.00 0.07 0.11 -0.04 1.46 1.60 1ormA6 LYS 48 HD2 0.01 -0.03 0.08 -0.04 1.69 1.71 1ormA6 LYS 48 HD3 0.02 -0.10 0.11 -0.04 1.68 1.66 1ormA6 LYS 48 HE2 0.00 -0.13 0.04 -0.04 2.99 2.86 1ormA6 LYS 48 HE3 -0.01 0.15 0.03 -0.04 2.99 3.12 1ormA6 SER 49 H 0.00 0.04 0.09 -0.55 8.46 8.05 1ormA6 SER 49 HA -0.00 -0.07 0.26 -0.75 4.49 3.92 1ormA6 SER 49 HB2 0.05 -0.03 -0.36 -0.04 3.95 3.57 1ormA6 SER 49 HB3 0.04 0.06 0.04 -0.04 3.93 4.03 1ormA6 ARG 50 H -0.09 -0.01 0.07 -0.55 8.46 7.88 1ormA6 ARG 50 HA -1.00 -0.06 0.33 -0.75 4.34 2.85 1ormA6 ARG 50 HB2 -0.10 -0.08 -0.14 -0.04 1.90 1.54 1ormA6 ARG 50 HB3 -0.16 0.24 0.16 -0.04 1.80 2.00 1ormA6 ARG 50 HG2 -0.35 -0.01 -0.10 -0.04 1.67 1.17 1ormA6 ARG 50 HG3 -0.08 0.00 -0.02 -0.04 1.67 1.54 1ormA6 ARG 50 HD2 -0.06 0.03 0.00 -0.04 3.22 3.15 1ormA6 ARG 50 HD3 -0.09 0.03 -0.04 -0.04 3.22 3.07 1ormA6 THR 51 H -1.67 0.03 -0.01 -0.55 8.28 6.08 1ormA6 THR 51 HA -0.17 -0.12 0.28 -0.75 4.39 3.63 1ormA6 THR 51 HB -0.21 0.14 -0.30 -0.04 4.32 3.91 1ormA6 THR 51 HG23 -0.05 0.01 0.02 -0.04 1.22 1.16 1ormA6 ALA 52 H -0.07 -0.30 -0.10 -0.55 8.40 7.39 1ormA6 ALA 52 HA -0.04 0.37 0.85 -0.75 4.34 4.77 1ormA6 ALA 52 HB3 -0.03 0.02 -0.14 -0.04 1.41 1.22 1ormA6 SER 53 H 0.02 -0.06 0.11 -0.55 8.46 7.98 1ormA6 SER 53 HA 0.01 0.33 0.74 -0.75 4.49 4.81 1ormA6 SER 53 HB2 0.01 -0.05 0.06 -0.04 3.95 3.94 1ormA6 SER 53 HB3 0.02 -0.07 -0.03 -0.04 3.93 3.81 1ormA6 SER 54 H 0.05 -0.23 -0.18 -0.55 8.46 7.55 1ormA6 SER 54 HA 0.11 -0.05 0.20 -0.75 4.49 4.00 1ormA6 SER 54 HB2 0.03 0.02 -0.33 -0.04 3.95 3.63 1ormA6 SER 54 HB3 0.03 0.22 0.16 -0.04 3.93 4.30 1ormA6 GLY 55 H 0.13 -0.25 -0.12 -0.55 8.43 7.64 1ormA6 GLY 55 HA2 0.00 0.32 0.72 -0.51 4.01 4.55 1ormA6 GLY 55 HA3 0.02 -0.01 0.20 -0.51 4.01 3.71 1ormA6 ASP 56 H 0.19 -0.18 0.01 -0.55 8.40 7.87 1ormA6 ASP 56 HA -0.21 0.10 0.25 -0.75 4.63 4.02 1ormA6 ASP 56 HB2 -0.06 0.21 0.28 -0.04 2.71 3.11 1ormA6 ASP 56 HB3 -0.02 -0.16 -0.48 -0.04 2.70 2.00 1ormA6 TYR 57 H 0.10 -0.01 0.07 -0.55 8.29 7.90 1ormA6 TYR 57 HA 0.05 -0.02 0.57 -0.75 4.56 4.41 1ormA6 TYR 57 HB2 0.04 -0.04 0.30 -0.04 3.06 3.32 1ormA6 TYR 57 HB3 0.03 -0.18 0.08 -0.04 2.98 2.87 1ormA6 TYR 57 HD2 0.02 -0.20 -0.24 -0.04 7.15 6.70 1ormA6 TYR 57 HE2 0.01 0.09 -0.06 -0.04 6.85 6.85 1ormA6 ASN 58 H 0.38 0.13 0.16 -0.55 8.53 8.66 1ormA6 ASN 58 HA 0.02 0.25 0.64 -0.75 4.76 4.91 1ormA6 ASN 58 HB2 0.13 -0.18 -0.34 -0.04 2.88 2.45 1ormA6 ASN 58 HB3 0.12 0.01 -0.05 -0.04 2.79 2.83 1ormA6 ASN 58 HD21 -0.09 -0.03 -0.10 -0.04 7.03 6.77 1ormA6 ASN 58 HD22 -0.04 0.04 -0.05 -0.04 7.74 7.65 1ormA6 LYS 59 H 0.21 0.19 0.13 -0.55 8.42 8.40 1ormA6 LYS 59 HA 0.14 0.08 0.39 -0.75 4.32 4.18 1ormA6 LYS 59 HB2 0.10 -0.02 -0.50 -0.04 1.87 1.41 1ormA6 LYS 59 HB3 0.17 -0.01 -0.15 -0.04 1.79 1.76 1ormA6 LYS 59 HG2 0.06 -0.01 0.05 -0.04 1.46 1.51 1ormA6 LYS 59 HG3 0.10 0.04 0.24 -0.04 1.46 1.80 1ormA6 LYS 59 HD2 0.06 0.01 0.05 -0.04 1.69 1.76 1ormA6 LYS 59 HD3 0.06 0.02 -0.01 -0.04 1.68 1.71 1ormA6 LYS 59 HE2 0.05 -0.05 -0.05 -0.04 2.99 2.90 1ormA6 LYS 59 HE3 0.04 0.00 -0.03 -0.04 2.99 2.96 1ormA6 ASN 60 H 0.07 0.32 0.06 -0.55 8.53 8.43 1ormA6 ASN 60 HA 0.19 0.24 0.83 -0.75 4.76 5.27 1ormA6 ASN 60 HB2 0.08 -0.10 -0.17 -0.04 2.88 2.64 1ormA6 ASN 60 HB3 0.05 0.06 0.00 -0.04 2.79 2.85 1ormA6 ASN 60 HD21 0.10 -0.03 0.01 -0.04 7.03 7.07 1ormA6 ASN 60 HD22 0.11 0.01 0.01 -0.04 7.74 7.82 1ormA6 GLN 61 H 0.10 0.16 -0.02 -0.55 8.47 8.16 1ormA6 GLN 61 HA -0.18 -0.02 0.46 -0.75 4.36 3.86 1ormA6 GLN 61 HB2 -0.16 0.00 -0.39 -0.04 2.15 1.56 1ormA6 GLN 61 HB3 -0.43 -0.01 0.19 -0.04 2.02 1.74 1ormA6 GLN 61 HG2 0.12 -0.03 0.09 -0.04 2.40 2.54 1ormA6 GLN 61 HG3 0.05 0.01 0.25 -0.04 2.39 2.65 1ormA6 GLN 61 HE21 0.02 0.15 0.22 -0.04 6.97 7.31 1ormA6 GLN 61 HE22 0.01 -0.06 0.09 -0.04 7.69 7.69 1ormA6 TYR 62 H -0.07 0.23 0.29 -0.55 8.29 8.19 1ormA6 TYR 62 HA -0.18 0.15 0.60 -0.75 4.56 4.37 1ormA6 TYR 62 HB2 0.02 -0.06 0.01 -0.04 3.06 2.98 1ormA6 TYR 62 HB3 0.02 0.03 0.16 -0.04 2.98 3.15 1ormA6 TYR 62 HD2 0.04 -0.11 -0.01 -0.04 7.15 7.03 1ormA6 TYR 62 HE2 0.08 -0.05 -0.06 -0.04 6.85 6.78 1ormA6 TYR 63 H 0.19 0.31 0.28 -0.55 8.29 8.52 1ormA6 TYR 63 HA -0.01 0.05 0.43 -0.75 4.56 4.28 1ormA6 TYR 63 HB2 -0.18 0.24 -0.37 -0.04 3.06 2.72 1ormA6 TYR 63 HB3 -0.04 0.03 -0.03 -0.04 2.98 2.91 1ormA6 TYR 63 HD2 0.07 0.26 0.08 -0.04 7.15 7.52 1ormA6 TYR 63 HE2 0.18 -0.01 -0.18 -0.04 6.85 6.80 1ormA6 GLY 64 H -0.99 0.15 0.16 -0.55 8.43 7.20 1ormA6 GLY 64 HA2 -0.09 0.19 0.89 -0.51 4.01 4.49 1ormA6 GLY 64 HA3 -0.47 -0.02 0.24 -0.51 4.01 3.26 1ormA6 ILE 65 H -0.02 0.16 0.12 -0.55 8.25 7.96 1ormA6 ILE 65 HA 0.17 0.41 1.06 -0.75 4.18 5.06 1ormA6 ILE 65 HB 0.04 0.04 0.03 -0.04 1.89 1.95 1ormA6 ILE 65 HG12 0.08 0.03 0.05 -0.04 1.49 1.61 1ormA6 ILE 65 HG13 0.02 -0.12 0.23 -0.04 1.21 1.30 1ormA6 ILE 65 HG23 0.17 0.01 -0.12 -0.04 0.93 0.95 1ormA6 ILE 65 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1ormA6 THR 66 H 0.12 0.28 0.15 -0.55 8.28 8.28 1ormA6 THR 66 HA 0.02 0.25 0.62 -0.75 4.39 4.52 1ormA6 THR 66 HB 0.07 -0.07 -0.24 -0.04 4.32 4.03 1ormA6 THR 66 HG23 0.06 -0.02 -0.60 -0.04 1.22 0.62 1ormA6 ALA 67 H 0.04 0.32 0.12 -0.55 8.40 8.33 1ormA6 ALA 67 HA 0.06 -0.00 0.23 -0.75 4.34 3.88 1ormA6 ALA 67 HB3 0.03 0.02 -0.39 -0.04 1.41 1.03 1ormA6 GLY 68 H 0.05 0.06 0.01 -0.55 8.43 8.00 1ormA6 GLY 68 HA2 0.03 0.08 0.48 -0.51 4.01 4.09 1ormA6 GLY 68 HA3 0.06 0.15 0.45 -0.51 4.01 4.16 1ormA6 PRO 69 HA 0.06 0.04 0.59 -0.51 4.44 4.63 1ormA6 PRO 69 HB2 0.09 0.04 0.21 -0.04 2.28 2.57 1ormA6 PRO 69 HB3 0.07 -0.01 0.27 -0.04 2.02 2.31 1ormA6 PRO 69 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1ormA6 PRO 69 HG3 0.03 0.01 0.11 -0.04 2.03 2.14 1ormA6 PRO 69 HD2 0.00 0.10 0.20 -0.04 3.68 3.94 1ormA6 PRO 69 HD3 0.02 0.07 0.24 -0.04 3.65 3.94 1ormA6 ALA 70 H 0.10 0.03 0.21 -0.55 8.40 8.20 1ormA6 ALA 70 HA 0.14 0.16 0.73 -0.75 4.34 4.62 1ormA6 ALA 70 HB3 0.09 -0.01 0.08 -0.04 1.41 1.53 1ormA6 TYR 71 H 0.17 0.38 0.31 -0.55 8.29 8.61 1ormA6 TYR 71 HA 0.03 0.04 0.46 -0.75 4.56 4.34 1ormA6 TYR 71 HB2 0.04 0.04 -0.56 -0.04 3.06 2.54 1ormA6 TYR 71 HB3 0.03 0.02 -0.07 -0.04 2.98 2.93 1ormA6 TYR 71 HD2 0.02 0.13 0.10 -0.04 7.15 7.36 1ormA6 TYR 71 HE2 0.01 -0.00 0.04 -0.04 6.85 6.86 1ormA6 ARG 72 H -0.39 0.07 0.12 -0.55 8.46 7.70 1ormA6 ARG 72 HA -0.07 -0.03 0.45 -0.75 4.34 3.94 1ormA6 ARG 72 HB2 0.07 0.29 0.02 -0.04 1.90 2.24 1ormA6 ARG 72 HB3 0.02 0.02 0.02 -0.04 1.80 1.81 1ormA6 ARG 72 HG2 0.23 -0.06 0.01 -0.04 1.67 1.80 1ormA6 ARG 72 HG3 0.13 0.03 -0.10 -0.04 1.67 1.69 1ormA6 ARG 72 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 1ormA6 ARG 72 HD3 0.03 0.00 0.06 -0.04 3.22 3.28 1ormA6 ILE 73 H -0.08 0.14 0.19 -0.55 8.25 7.96 1ormA6 ILE 73 HA -0.07 0.21 0.98 -0.75 4.18 4.55 1ormA6 ILE 73 HB -0.09 -0.03 0.09 -0.04 1.89 1.81 1ormA6 ILE 73 HG12 -0.08 0.03 -0.06 -0.04 1.49 1.34 1ormA6 ILE 73 HG13 -0.08 0.10 -0.29 -0.04 1.21 0.90 1ormA6 ILE 73 HG23 -0.11 0.01 -0.03 -0.04 0.93 0.77 1ormA6 ILE 73 HD13 -0.16 -0.02 -0.07 -0.04 0.88 0.59 1ormA6 ASN 74 H -0.10 0.19 0.15 -0.55 8.53 8.21 1ormA6 ASN 74 HA -0.09 0.25 0.94 -0.75 4.76 5.11 1ormA6 ASN 74 HB2 -0.07 0.19 -0.03 -0.04 2.88 2.92 1ormA6 ASN 74 HB3 -0.10 -0.21 0.07 -0.04 2.79 2.52 1ormA6 ASN 74 HD21 -0.03 0.05 -0.15 -0.04 7.03 6.86 1ormA6 ASN 74 HD22 -0.02 0.01 -0.05 -0.04 7.74 7.63 1ormA6 ASP 75 H -0.10 0.13 0.12 -0.55 8.40 8.00 1ormA6 ASP 75 HA -0.30 0.10 0.39 -0.75 4.63 4.07 1ormA6 ASP 75 HB2 -0.01 -0.07 0.10 -0.04 2.71 2.69 1ormA6 ASP 75 HB3 -0.08 0.05 0.02 -0.04 2.70 2.65 1ormA6 TRP 76 H -0.02 0.03 -0.15 -0.55 7.97 7.28 1ormA6 TRP 76 HA -0.19 0.14 0.35 -0.75 4.62 4.16 1ormA6 TRP 76 HB2 -0.05 -0.07 -0.21 -0.04 3.23 2.86 1ormA6 TRP 76 HB3 -0.03 -0.01 0.17 -0.04 3.23 3.31 1ormA6 TRP 76 HD1 0.05 -0.06 0.04 -0.04 7.22 7.22 1ormA6 TRP 76 HE1 0.05 -0.04 0.02 -0.04 10.20 10.19 1ormA6 TRP 76 HE3 -0.00 -0.07 -0.10 -0.04 7.59 7.38 1ormA6 TRP 76 HZ2 0.02 -0.02 0.01 -0.04 7.44 7.41 1ormA6 TRP 76 HZ3 0.00 -0.03 -0.02 -0.04 7.13 7.05 1ormA6 TRP 76 HH2 0.01 -0.02 0.00 -0.04 7.19 7.14 1ormA6 ALA 77 H -0.22 0.26 -0.01 -0.55 8.40 7.88 1ormA6 ALA 77 HA -0.82 0.12 0.51 -0.75 4.34 3.40 1ormA6 ALA 77 HB3 -0.10 0.03 -0.07 -0.04 1.41 1.23 1ormA6 SER 78 H -0.10 0.15 0.11 -0.55 8.46 8.07 1ormA6 SER 78 HA -0.01 0.23 0.86 -0.75 4.49 4.82 1ormA6 SER 78 HB2 0.19 0.02 0.10 -0.04 3.95 4.21 1ormA6 SER 78 HB3 0.17 -0.02 -0.07 -0.04 3.93 3.96 1ormA6 ILE 79 H 0.06 0.39 0.18 -0.55 8.25 8.34 1ormA6 ILE 79 HA 0.02 0.17 0.93 -0.75 4.18 4.55 1ormA6 ILE 79 HB 0.02 0.05 0.08 -0.04 1.89 2.00 1ormA6 ILE 79 HG12 -0.01 -0.11 -0.80 -0.04 1.49 0.53 1ormA6 ILE 79 HG13 -0.01 -0.02 -0.19 -0.04 1.21 0.95 1ormA6 ILE 79 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.75 1ormA6 ILE 79 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.78 1ormA6 TYR 80 H -0.10 0.22 0.10 -0.55 8.29 7.96 1ormA6 TYR 80 HA 0.04 0.24 0.97 -0.75 4.56 5.06 1ormA6 TYR 80 HB2 0.04 0.16 -0.06 -0.04 3.06 3.15 1ormA6 TYR 80 HB3 0.05 -0.05 -0.15 -0.04 2.98 2.79 1ormA6 TYR 80 HD2 0.03 0.06 -0.29 -0.04 7.15 6.91 1ormA6 TYR 80 HE2 -0.00 -0.02 -0.10 -0.04 6.85 6.68 1ormA6 GLY 81 H 0.09 0.31 0.11 -0.55 8.43 8.39 1ormA6 GLY 81 HA2 -0.12 0.11 0.82 -0.51 4.01 4.31 1ormA6 GLY 81 HA3 -0.03 0.05 0.22 -0.51 4.01 3.74 1ormA6 VAL 82 H 0.02 0.16 0.12 -0.55 8.24 7.98 1ormA6 VAL 82 HA 0.04 0.29 0.85 -0.75 4.13 4.56 1ormA6 VAL 82 HB 0.07 -0.12 -0.10 -0.04 2.12 1.93 1ormA6 VAL 82 HG13 0.16 0.04 -0.51 -0.04 0.97 0.62 1ormA6 VAL 82 HG23 0.12 -0.04 -0.22 -0.04 0.95 0.78 1ormA6 VAL 83 H -0.01 0.34 0.20 -0.55 8.24 8.21 1ormA6 VAL 83 HA -0.07 0.03 0.90 -0.75 4.13 4.24 1ormA6 VAL 83 HB -0.05 0.00 -0.14 -0.04 2.12 1.90 1ormA6 VAL 83 HG13 -0.07 0.02 0.00 -0.04 0.97 0.88 1ormA6 VAL 83 HG23 -0.40 0.04 -0.05 -0.04 0.95 0.50 1ormA6 GLY 84 H -0.20 0.08 0.07 -0.55 8.43 7.84 1ormA6 GLY 84 HA2 -0.13 0.20 0.72 -0.51 4.01 4.29 1ormA6 GLY 84 HA3 -0.11 0.18 0.36 -0.51 4.01 3.93 1ormA6 VAL 85 H -0.12 0.25 0.12 -0.55 8.24 7.94 1ormA6 VAL 85 HA -0.13 0.17 0.87 -0.75 4.13 4.29 1ormA6 VAL 85 HB -0.27 0.07 0.06 -0.04 2.12 1.94 1ormA6 VAL 85 HG13 -0.18 0.08 -0.01 -0.04 0.97 0.82 1ormA6 VAL 85 HG23 -0.13 -0.02 0.06 -0.04 0.95 0.82 1ormA6 GLY 86 H -0.09 0.05 0.13 -0.55 8.43 7.98 1ormA6 GLY 86 HA2 -0.11 0.05 0.52 -0.51 4.01 3.96 1ormA6 GLY 86 HA3 -0.13 -0.03 0.35 -0.51 4.01 3.69 1ormA6 TYR 87 H 0.07 0.14 0.20 -0.55 8.29 8.14 1ormA6 TYR 87 HA -0.09 0.20 0.88 -0.75 4.56 4.79 1ormA6 TYR 87 HB2 -0.03 0.05 0.22 -0.04 3.06 3.26 1ormA6 TYR 87 HB3 -0.14 0.03 0.14 -0.04 2.98 2.97 1ormA6 TYR 87 HD2 -0.04 -0.09 0.11 -0.04 7.15 7.10 1ormA6 TYR 87 HE2 -0.02 -0.01 0.04 -0.04 6.85 6.82 1ormA6 GLY 88 H 0.18 0.09 0.19 -0.55 8.43 8.34 1ormA6 GLY 88 HA2 -0.44 -0.24 0.50 -0.51 4.01 3.32 1ormA6 GLY 88 HA3 -0.40 0.02 0.36 -0.51 4.01 3.48 1ormA6 LYS 89 H -0.64 0.10 0.11 -0.55 8.42 7.43 1ormA6 LYS 89 HA -0.16 0.20 0.95 -0.75 4.32 4.55 1ormA6 LYS 89 HB2 -0.14 0.14 -0.03 -0.04 1.87 1.79 1ormA6 LYS 89 HB3 -0.15 -0.04 0.17 -0.04 1.79 1.73 1ormA6 LYS 89 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.33 1ormA6 LYS 89 HG3 0.00 0.03 -0.00 -0.04 1.46 1.45 1ormA6 LYS 89 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 1ormA6 LYS 89 HD3 -0.06 0.02 -0.07 -0.04 1.68 1.52 1ormA6 LYS 89 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.90 1ormA6 LYS 89 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1ormA6 PHE 90 H -0.08 0.18 -0.15 -0.55 8.34 7.74 1ormA6 PHE 90 HA 0.05 0.09 0.72 -0.75 4.62 4.72 1ormA6 PHE 90 HB2 0.12 0.15 -0.06 -0.04 3.15 3.32 1ormA6 PHE 90 HB3 0.07 -0.10 0.05 -0.04 3.06 3.05 1ormA6 PHE 90 HD2 -0.07 0.02 -0.14 -0.04 7.28 7.05 1ormA6 PHE 90 HE2 -0.17 0.01 -0.13 -0.04 7.38 7.06 1ormA6 PHE 90 HZ -0.04 0.01 -0.02 -0.04 7.32 7.22 1ormA6 GLN 91 H 0.23 0.02 0.13 -0.55 8.47 8.31 1ormA6 GLN 91 HA 0.18 0.22 0.42 -0.75 4.36 4.43 1ormA6 GLN 91 HB2 0.10 -0.08 -0.07 -0.04 2.15 2.05 1ormA6 GLN 91 HB3 0.12 0.12 0.13 -0.04 2.02 2.35 1ormA6 GLN 91 HG2 0.08 0.20 -0.63 -0.04 2.40 2.01 1ormA6 GLN 91 HG3 0.10 -0.16 -0.12 -0.04 2.39 2.17 1ormA6 GLN 91 HE21 0.03 0.10 -0.08 -0.04 6.97 6.98 1ormA6 GLN 91 HE22 0.04 0.02 -0.09 -0.04 7.69 7.62 1ormA6 THR 92 H 0.12 0.35 0.19 -0.55 8.28 8.39 1ormA6 THR 92 HA 0.12 0.07 0.33 -0.75 4.39 4.17 1ormA6 THR 92 HB 0.14 0.09 -0.16 -0.04 4.32 4.35 1ormA6 THR 92 HG23 0.07 0.07 -0.15 -0.04 1.22 1.17 1ormA6 THR 93 H 0.06 0.07 -0.06 -0.55 8.28 7.81 1ormA6 THR 93 HA 0.06 0.13 0.50 -0.75 4.39 4.33 1ormA6 THR 93 HB 0.08 0.09 0.04 -0.04 4.32 4.49 1ormA6 THR 93 HG23 0.09 -0.00 -0.04 -0.04 1.22 1.22 1ormA6 GLU 94 H 0.06 0.19 0.12 -0.55 8.60 8.42 1ormA6 GLU 94 HA -0.05 0.15 0.74 -0.75 4.29 4.38 1ormA6 GLU 94 HB2 0.07 -0.01 -0.18 -0.04 2.09 1.92 1ormA6 GLU 94 HB3 0.12 0.00 0.05 -0.04 1.99 2.12 1ormA6 GLU 94 HG2 -0.09 0.00 0.01 -0.04 2.34 2.23 1ormA6 GLU 94 HG3 -0.04 0.05 0.17 -0.04 2.34 2.48 1ormA6 TYR 95 H 0.17 0.10 0.22 -0.55 8.29 8.23 1ormA6 TYR 95 HA 0.01 0.33 0.97 -0.75 4.56 5.11 1ormA6 TYR 95 HB2 0.02 -0.07 0.08 -0.04 3.06 3.05 1ormA6 TYR 95 HB3 0.00 0.09 -0.00 -0.04 2.98 3.03 1ormA6 TYR 95 HD2 0.01 0.00 0.01 -0.04 7.15 7.13 1ormA6 TYR 95 HE2 0.01 0.01 -0.00 -0.04 6.85 6.82 1ormA6 PRO 96 HA -0.01 0.07 0.51 -0.51 4.44 4.50 1ormA6 PRO 96 HB2 -0.01 0.01 0.27 -0.04 2.28 2.50 1ormA6 PRO 96 HB3 -0.01 0.10 0.21 -0.04 2.02 2.28 1ormA6 PRO 96 HG2 0.07 0.01 0.12 -0.04 2.03 2.19 1ormA6 PRO 96 HG3 0.07 0.10 0.16 -0.04 2.03 2.31 1ormA6 PRO 96 HD2 0.34 0.07 0.15 -0.04 3.68 4.20 1ormA6 PRO 96 HD3 0.19 0.18 0.28 -0.04 3.65 4.26 1ormA6 THR 97 H 0.06 0.50 -0.17 -0.55 8.28 8.12 1ormA6 THR 97 HA -0.10 0.22 0.92 -0.75 4.39 4.68 1ormA6 THR 97 HB 0.04 -0.04 -0.13 -0.04 4.32 4.15 1ormA6 THR 97 HG23 0.14 0.02 -0.03 -0.04 1.22 1.31 1ormA6 TYR 98 H 0.10 0.23 0.24 -0.55 8.29 8.31 1ormA6 TYR 98 HA 0.01 0.09 0.36 -0.75 4.56 4.27 1ormA6 TYR 98 HB2 0.03 -0.08 -0.32 -0.04 3.06 2.65 1ormA6 TYR 98 HB3 0.03 0.08 0.03 -0.04 2.98 3.08 1ormA6 TYR 98 HD2 0.01 -0.12 -0.01 -0.04 7.15 7.00 1ormA6 TYR 98 HE2 0.00 -0.04 0.03 -0.04 6.85 6.80 1ormA6 LYS 99 H 0.29 0.13 0.04 -0.55 8.42 8.32 1ormA6 LYS 99 HA 0.13 0.12 0.50 -0.75 4.32 4.31 1ormA6 LYS 99 HB2 0.18 -0.14 0.04 -0.04 1.87 1.90 1ormA6 LYS 99 HB3 0.13 0.09 -0.02 -0.04 1.79 1.94 1ormA6 LYS 99 HG2 0.14 0.10 -0.30 -0.04 1.46 1.35 1ormA6 LYS 99 HG3 0.28 -0.18 -0.13 -0.04 1.46 1.39 1ormA6 LYS 99 HD2 0.22 -0.04 -0.17 -0.04 1.69 1.66 1ormA6 LYS 99 HD3 0.05 0.01 -0.07 -0.04 1.68 1.63 1ormA6 LYS 99 HE2 0.13 -0.04 -0.01 -0.04 2.99 3.04 1ormA6 LYS 99 HE3 0.05 0.17 -0.04 -0.04 2.99 3.13 1ormA6 ASN 100 H 0.15 0.02 0.15 -0.55 8.53 8.30 1ormA6 ASN 100 HA 0.07 0.08 0.43 -0.75 4.76 4.58 1ormA6 ASN 100 HB2 0.02 0.05 0.00 -0.04 2.88 2.91 1ormA6 ASN 100 HB3 0.05 0.05 0.20 -0.04 2.79 3.05 1ormA6 ASN 100 HD21 -0.02 0.07 -0.02 -0.04 7.03 7.03 1ormA6 ASN 100 HD22 -0.02 -0.03 -0.15 -0.04 7.74 7.50 1ormA6 ASP 101 H 0.11 -0.04 -0.34 -0.55 8.40 7.58 1ormA6 ASP 101 HA -0.01 0.12 0.28 -0.75 4.63 4.26 1ormA6 ASP 101 HB2 0.00 0.04 -0.45 -0.04 2.71 2.27 1ormA6 ASP 101 HB3 -0.00 -0.04 -0.01 -0.04 2.70 2.61 1ormA6 THR 102 H 0.02 0.33 0.08 -0.55 8.28 8.16 1ormA6 THR 102 HA 0.26 0.03 0.36 -0.75 4.39 4.29 1ormA6 THR 102 HB 0.03 0.25 -0.11 -0.04 4.32 4.45 1ormA6 THR 102 HG23 0.01 0.02 -0.15 -0.04 1.22 1.06 1ormA6 SER 103 H 0.15 0.14 0.13 -0.55 8.46 8.34 1ormA6 SER 103 HA -0.26 -0.13 0.44 -0.75 4.49 3.79 1ormA6 SER 103 HB2 0.06 0.05 0.09 -0.04 3.95 4.11 1ormA6 SER 103 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 1ormA6 ASP 104 H -0.17 0.08 0.17 -0.55 8.40 7.93 1ormA6 ASP 104 HA 0.02 0.23 0.80 -0.75 4.63 4.93 1ormA6 ASP 104 HB2 -0.10 -0.02 0.07 -0.04 2.71 2.62 1ormA6 ASP 104 HB3 -0.09 0.10 -0.09 -0.04 2.70 2.57 1ormA6 TYR 105 H -0.22 0.31 0.18 -0.55 8.29 8.01 1ormA6 TYR 105 HA -0.12 -0.01 0.36 -0.75 4.56 4.04 1ormA6 TYR 105 HB2 -0.13 -0.09 0.17 -0.04 3.06 2.96 1ormA6 TYR 105 HB3 -0.16 0.29 -0.31 -0.04 2.98 2.77 1ormA6 TYR 105 HD2 -0.06 0.05 -0.23 -0.04 7.15 6.87 1ormA6 TYR 105 HE2 0.01 0.00 -0.07 -0.04 6.85 6.75 1ormA6 GLY 106 H 0.03 0.04 0.15 -0.55 8.43 8.10 1ormA6 GLY 106 HA2 -0.09 0.27 0.85 -0.51 4.01 4.53 1ormA6 GLY 106 HA3 -0.01 -0.09 0.37 -0.51 4.01 3.77 1ormA6 PHE 107 H 0.13 0.10 0.05 -0.55 8.34 8.07 1ormA6 PHE 107 HA 0.03 0.24 0.79 -0.75 4.62 4.92 1ormA6 PHE 107 HB2 0.00 -0.01 -0.18 -0.04 3.15 2.92 1ormA6 PHE 107 HB3 -0.00 -0.00 0.24 -0.04 3.06 3.26 1ormA6 PHE 107 HD2 0.05 0.01 0.04 -0.04 7.28 7.33 1ormA6 PHE 107 HE2 0.01 -0.01 0.00 -0.04 7.38 7.35 1ormA6 PHE 107 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.28 1ormA6 SER 108 H -0.01 0.16 0.06 -0.55 8.46 8.13 1ormA6 SER 108 HA 0.02 0.06 0.45 -0.75 4.49 4.27 1ormA6 SER 108 HB2 0.09 -0.11 -0.38 -0.04 3.95 3.51 1ormA6 SER 108 HB3 0.05 -0.07 0.04 -0.04 3.93 3.90 1ormA6 TYR 109 H 0.05 0.28 0.25 -0.55 8.29 8.32 1ormA6 TYR 109 HA -0.07 -0.14 0.45 -0.75 4.56 4.04 1ormA6 TYR 109 HB2 -0.07 -0.02 -0.64 -0.04 3.06 2.29 1ormA6 TYR 109 HB3 -0.04 0.02 -0.01 -0.04 2.98 2.90 1ormA6 TYR 109 HD2 -0.05 0.18 0.05 -0.04 7.15 7.29 1ormA6 TYR 109 HE2 -0.18 0.00 -0.09 -0.04 6.85 6.55 1ormA6 GLY 110 H -0.11 0.19 0.21 -0.55 8.43 8.18 1ormA6 GLY 110 HA2 -0.09 0.10 0.63 -0.51 4.01 4.14 1ormA6 GLY 110 HA3 -0.05 -0.17 0.44 -0.51 4.01 3.72 1ormA6 ALA 111 H -0.43 0.08 -0.06 -0.55 8.40 7.44 1ormA6 ALA 111 HA -0.53 0.11 0.50 -0.75 4.34 3.66 1ormA6 ALA 111 HB3 -0.77 -0.02 0.07 -0.04 1.41 0.65 1ormA6 GLY 112 H -0.94 0.21 0.23 -0.55 8.43 7.38 1ormA6 GLY 112 HA2 0.06 0.34 1.13 -0.51 4.01 5.03 1ormA6 GLY 112 HA3 0.22 -0.08 0.35 -0.51 4.01 3.99 1ormA6 LEU 113 H 0.26 0.23 0.02 -0.55 8.37 8.34 1ormA6 LEU 113 HA 0.18 0.13 0.71 -0.75 4.35 4.61 1ormA6 LEU 113 HB2 0.20 0.06 -0.24 -0.04 1.64 1.62 1ormA6 LEU 113 HB3 0.14 0.02 0.14 -0.04 1.64 1.90 1ormA6 LEU 113 HG 0.01 -0.01 -0.00 -0.04 1.64 1.60 1ormA6 LEU 113 HD13 0.10 -0.03 -0.16 -0.04 0.93 0.80 1ormA6 LEU 113 HD23 0.05 0.02 0.08 -0.04 0.89 1.00 1ormA6 GLN 114 H 0.21 0.23 0.02 -0.55 8.47 8.39 1ormA6 GLN 114 HA 0.13 0.23 0.99 -0.75 4.36 4.96 1ormA6 GLN 114 HB2 0.13 -0.05 -0.10 -0.04 2.15 2.08 1ormA6 GLN 114 HB3 0.12 0.02 0.12 -0.04 2.02 2.23 1ormA6 GLN 114 HG2 0.05 0.00 -0.08 -0.04 2.40 2.32 1ormA6 GLN 114 HG3 0.06 -0.01 -0.10 -0.04 2.39 2.30 1ormA6 GLN 114 HE21 0.04 -0.00 -0.18 -0.04 6.97 6.78 1ormA6 GLN 114 HE22 0.06 -0.06 -0.32 -0.04 7.69 7.33 1ormA6 PHE 115 H 0.15 0.26 -0.07 -0.55 8.34 8.13 1ormA6 PHE 115 HA 0.02 0.05 0.49 -0.75 4.62 4.43 1ormA6 PHE 115 HB2 0.05 -0.09 -0.42 -0.04 3.15 2.65 1ormA6 PHE 115 HB3 0.03 0.07 0.12 -0.04 3.06 3.24 1ormA6 PHE 115 HD2 0.04 0.07 -0.02 -0.04 7.28 7.33 1ormA6 PHE 115 HE2 0.05 0.00 -0.09 -0.04 7.38 7.30 1ormA6 PHE 115 HZ 0.14 0.01 -0.11 -0.04 7.32 7.32 1ormA6 ASN 116 H -0.18 0.24 0.12 -0.55 8.53 8.16 1ormA6 ASN 116 HA -0.01 0.27 0.80 -0.75 4.76 5.07 1ormA6 ASN 116 HB2 -0.03 0.12 -0.01 -0.04 2.88 2.92 1ormA6 ASN 116 HB3 -0.00 0.05 -0.07 -0.04 2.79 2.72 1ormA6 ASN 116 HD21 -0.06 -0.09 -0.34 -0.04 7.03 6.50 1ormA6 ASN 116 HD22 -0.05 0.28 -0.36 -0.04 7.74 7.57 1ormA6 PRO 117 HA -0.13 0.08 0.50 -0.51 4.44 4.38 1ormA6 PRO 117 HB2 -0.07 0.03 0.25 -0.04 2.28 2.45 1ormA6 PRO 117 HB3 -0.10 0.03 0.12 -0.04 2.02 2.03 1ormA6 PRO 117 HG2 -0.05 0.05 0.09 -0.04 2.03 2.08 1ormA6 PRO 117 HG3 -0.06 0.05 0.08 -0.04 2.03 2.06 1ormA6 PRO 117 HD2 -0.04 0.14 0.13 -0.04 3.68 3.86 1ormA6 PRO 117 HD3 -0.03 0.16 0.18 -0.04 3.65 3.92 1ormA6 MET 118 H -0.10 0.61 -0.38 -0.55 8.47 8.05 1ormA6 MET 118 HA -0.06 0.01 0.42 -0.75 4.52 4.14 1ormA6 MET 118 HB2 -0.04 -0.03 -0.43 -0.04 2.15 1.60 1ormA6 MET 118 HB3 -0.04 0.16 0.22 -0.04 2.03 2.33 1ormA6 MET 118 HG2 -0.05 0.25 0.27 -0.04 2.63 3.06 1ormA6 MET 118 HG3 -0.04 -0.00 0.05 -0.04 2.56 2.53 1ormA6 MET 118 HE3 -0.04 0.02 0.04 -0.04 2.10 2.08 1ormA6 GLU 119 H -0.08 0.20 0.09 -0.55 8.60 8.27 1ormA6 GLU 119 HA -0.06 0.08 0.31 -0.75 4.29 3.86 1ormA6 GLU 119 HB2 -0.06 -0.00 0.09 -0.04 2.09 2.07 1ormA6 GLU 119 HB3 -0.05 0.05 -0.07 -0.04 1.99 1.88 1ormA6 GLU 119 HG2 -0.05 0.01 -0.01 -0.04 2.34 2.25 1ormA6 GLU 119 HG3 -0.09 -0.01 0.01 -0.04 2.34 2.21 1ormA6 ASN 120 H -0.06 -0.01 -0.46 -0.55 8.53 7.46 1ormA6 ASN 120 HA -0.08 0.13 0.42 -0.75 4.76 4.47 1ormA6 ASN 120 HB2 -0.06 -0.06 0.05 -0.04 2.88 2.77 1ormA6 ASN 120 HB3 -0.05 0.03 -0.05 -0.04 2.79 2.67 1ormA6 ASN 120 HD21 -0.05 0.00 -0.08 -0.04 7.03 6.86 1ormA6 ASN 120 HD22 -0.07 -0.01 0.03 -0.04 7.74 7.65 1ormA6 VAL 121 H -0.04 0.49 -0.46 -0.55 8.24 7.68 1ormA6 VAL 121 HA -0.01 -0.10 0.64 -0.75 4.13 3.90 1ormA6 VAL 121 HB -0.02 0.15 -0.00 -0.04 2.12 2.20 1ormA6 VAL 121 HG13 -0.03 -0.03 -0.04 -0.04 0.97 0.84 1ormA6 VAL 121 HG23 -0.00 0.00 -0.05 -0.04 0.95 0.86 1ormA6 ALA 122 H 0.01 -0.03 0.11 -0.55 8.40 7.94 1ormA6 ALA 122 HA -0.00 0.25 0.85 -0.75 4.34 4.68 1ormA6 ALA 122 HB3 0.01 -0.03 -0.05 -0.04 1.41 1.30 1ormA6 LEU 123 H 0.04 0.17 0.01 -0.55 8.37 8.04 1ormA6 LEU 123 HA 0.07 0.17 0.92 -0.75 4.35 4.75 1ormA6 LEU 123 HB2 0.08 0.09 0.01 -0.04 1.64 1.79 1ormA6 LEU 123 HB3 0.05 0.06 -0.09 -0.04 1.64 1.61 1ormA6 LEU 123 HG 0.03 -0.10 0.12 -0.04 1.64 1.65 1ormA6 LEU 123 HD13 -0.05 0.02 -0.00 -0.04 0.93 0.86 1ormA6 LEU 123 HD23 0.00 0.01 -0.08 -0.04 0.89 0.79 1ormA6 ASP 124 H 0.08 0.15 0.06 -0.55 8.40 8.15 1ormA6 ASP 124 HA 0.07 -0.03 0.34 -0.75 4.63 4.25 1ormA6 ASP 124 HB2 0.00 0.14 0.11 -0.04 2.71 2.91 1ormA6 ASP 124 HB3 0.04 -0.17 0.08 -0.04 2.70 2.61 1ormA6 PHE 125 H 0.09 0.02 0.13 -0.55 8.34 8.02 1ormA6 PHE 125 HA -0.34 0.11 0.49 -0.75 4.62 4.12 1ormA6 PHE 125 HB2 -0.04 0.19 -0.34 -0.04 3.15 2.92 1ormA6 PHE 125 HB3 -0.01 0.02 0.25 -0.04 3.06 3.28 1ormA6 PHE 125 HD2 -0.05 0.02 0.10 -0.04 7.28 7.32 1ormA6 PHE 125 HE2 -0.05 -0.01 -0.01 -0.04 7.38 7.27 1ormA6 PHE 125 HZ -0.10 -0.02 -0.01 -0.04 7.32 7.15 1ormA6 SER 126 H -0.15 0.19 0.13 -0.55 8.46 8.09 1ormA6 SER 126 HA 0.02 0.17 1.10 -0.75 4.49 5.04 1ormA6 SER 126 HB2 -0.01 0.01 0.17 -0.04 3.95 4.08 1ormA6 SER 126 HB3 0.02 0.03 -0.06 -0.04 3.93 3.88 1ormA6 TYR 127 H -0.16 0.60 0.19 -0.55 8.29 8.37 1ormA6 TYR 127 HA -0.23 0.14 0.95 -0.75 4.56 4.66 1ormA6 TYR 127 HB2 -0.23 0.04 -0.00 -0.04 3.06 2.83 1ormA6 TYR 127 HB3 -0.48 -0.03 -0.15 -0.04 2.98 2.28 1ormA6 TYR 127 HD2 -0.22 -0.02 -0.02 -0.04 7.15 6.85 1ormA6 TYR 127 HE2 -0.03 -0.06 -0.05 -0.04 6.85 6.67 1ormA6 GLU 128 H -0.22 0.11 0.04 -0.55 8.60 7.99 1ormA6 GLU 128 HA -0.39 0.03 0.36 -0.75 4.29 3.54 1ormA6 GLU 128 HB2 -1.09 -0.02 0.01 -0.04 2.09 0.95 1ormA6 GLU 128 HB3 -0.90 0.05 -0.07 -0.04 1.99 1.03 1ormA6 GLU 128 HG2 -0.22 -0.05 -0.05 -0.04 2.34 1.97 1ormA6 GLU 128 HG3 -0.27 0.01 -0.28 -0.04 2.34 1.77 1ormA6 GLN 129 H -0.12 0.00 -0.03 -0.55 8.47 7.78 1ormA6 GLN 129 HA 0.01 0.26 0.93 -0.75 4.36 4.81 1ormA6 GLN 129 HB2 -0.05 -0.12 0.03 -0.04 2.15 1.98 1ormA6 GLN 129 HB3 0.02 0.01 -0.12 -0.04 2.02 1.89 1ormA6 GLN 129 HG2 0.05 0.05 -0.01 -0.04 2.40 2.45 1ormA6 GLN 129 HG3 -0.01 0.08 -0.19 -0.04 2.39 2.22 1ormA6 GLN 129 HE21 0.04 0.01 -0.04 -0.04 6.97 6.94 1ormA6 GLN 129 HE22 0.03 0.01 -0.01 -0.04 7.69 7.67 1ormA6 SER 130 H 0.05 0.41 0.11 -0.55 8.46 8.49 1ormA6 SER 130 HA 0.07 0.18 0.93 -0.75 4.49 4.92 1ormA6 SER 130 HB2 0.05 -0.06 -0.03 -0.04 3.95 3.87 1ormA6 SER 130 HB3 0.12 0.08 -0.22 -0.04 3.93 3.87 1ormA6 ARG 131 H 0.02 0.15 0.04 -0.55 8.46 8.12 1ormA6 ARG 131 HA 0.01 0.25 0.94 -0.75 4.34 4.78 1ormA6 ARG 131 HB2 -0.01 0.06 0.22 -0.04 1.90 2.12 1ormA6 ARG 131 HB3 0.01 0.07 0.00 -0.04 1.80 1.85 1ormA6 ARG 131 HG2 0.04 0.01 -0.00 -0.04 1.67 1.67 1ormA6 ARG 131 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 1ormA6 ARG 131 HD2 -0.03 0.04 0.07 -0.04 3.22 3.26 1ormA6 ARG 131 HD3 0.01 0.06 0.03 -0.04 3.22 3.28 1ormA6 ILE 132 H -0.01 0.08 -0.44 -0.55 8.25 7.34 1ormA6 ILE 132 HA -0.06 0.32 0.90 -0.75 4.18 4.58 1ormA6 ILE 132 HB -0.08 0.04 -0.12 -0.04 1.89 1.69 1ormA6 ILE 132 HG12 -0.07 -0.01 -0.00 -0.04 1.49 1.37 1ormA6 ILE 132 HG13 -0.05 0.03 0.02 -0.04 1.21 1.17 1ormA6 ILE 132 HG23 -0.02 -0.03 -0.01 -0.04 0.93 0.83 1ormA6 ILE 132 HD13 -0.12 0.01 0.02 -0.04 0.88 0.74 1ormA6 ARG 133 H -0.02 0.28 -0.38 -0.55 8.46 7.79 1ormA6 ARG 133 HA -0.01 0.08 0.28 -0.75 4.34 3.94 1ormA6 ARG 133 HB2 -0.02 0.01 -0.45 -0.04 1.90 1.41 1ormA6 ARG 133 HB3 -0.00 0.05 0.17 -0.04 1.80 1.97 1ormA6 ARG 133 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 1ormA6 ARG 133 HG3 -0.01 0.00 -0.04 -0.04 1.67 1.58 1ormA6 ARG 133 HD2 0.00 0.00 -0.04 -0.04 3.22 3.15 1ormA6 ARG 133 HD3 0.00 0.01 -0.10 -0.04 3.22 3.09 1ormA6 SER 134 H 0.00 0.52 -0.54 -0.55 8.46 7.90 1ormA6 SER 134 HA 0.02 0.09 0.26 -0.75 4.49 4.10 1ormA6 SER 134 HB2 0.02 -0.08 -0.08 -0.04 3.95 3.77 1ormA6 SER 134 HB3 0.03 -0.02 -0.33 -0.04 3.93 3.58 1ormA6 VAL 135 H 0.02 -0.08 -0.52 -0.55 8.24 7.11 1ormA6 VAL 135 HA 0.02 0.11 0.40 -0.75 4.13 3.91 1ormA6 VAL 135 HB 0.02 0.25 -0.05 -0.04 2.12 2.29 1ormA6 VAL 135 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.89 1ormA6 VAL 135 HG23 0.01 0.04 -0.10 -0.04 0.95 0.85 1ormA6 ASP 136 H 0.03 0.53 0.41 -0.55 8.40 8.82 1ormA6 ASP 136 HA 0.04 0.15 0.76 -0.75 4.63 4.83 1ormA6 ASP 136 HB2 0.03 0.05 0.24 -0.04 2.71 2.98 1ormA6 ASP 136 HB3 0.04 -0.06 0.08 -0.04 2.70 2.72 1ormA6 VAL 137 H 0.05 0.28 0.01 -0.55 8.24 8.04 1ormA6 VAL 137 HA 0.05 0.04 0.17 -0.75 4.13 3.64 1ormA6 VAL 137 HB 0.05 -0.03 -0.17 -0.04 2.12 1.94 1ormA6 VAL 137 HG13 0.02 -0.05 -0.07 -0.04 0.97 0.83 1ormA6 VAL 137 HG23 0.06 -0.04 -0.20 -0.04 0.95 0.73 1ormA6 GLY 138 H 0.07 -0.09 -0.19 -0.55 8.43 7.67 1ormA6 GLY 138 HA2 0.16 0.22 0.68 -0.51 4.01 4.56 1ormA6 GLY 138 HA3 0.11 0.00 0.24 -0.51 4.01 3.86 1ormA6 THR 139 H 0.07 0.25 -0.28 -0.55 8.28 7.77 1ormA6 THR 139 HA 0.09 0.32 0.80 -0.75 4.39 4.85 1ormA6 THR 139 HB 0.02 -0.04 -0.06 -0.04 4.32 4.21 1ormA6 THR 139 HG23 -0.08 0.03 0.13 -0.04 1.22 1.27 1ormA6 TRP 140 H 0.29 0.36 -0.26 -0.55 7.97 7.80 1ormA6 TRP 140 HA -0.03 0.06 0.54 -0.75 4.62 4.45 1ormA6 TRP 140 HB2 -0.01 -0.02 0.03 -0.04 3.23 3.19 1ormA6 TRP 140 HB3 0.01 0.03 0.10 -0.04 3.23 3.34 1ormA6 TRP 140 HD1 0.02 -0.00 -0.23 -0.04 7.22 6.97 1ormA6 TRP 140 HE1 0.06 0.02 -0.04 -0.04 10.20 10.19 1ormA6 TRP 140 HE3 -0.06 -0.05 -0.09 -0.04 7.59 7.34 1ormA6 TRP 140 HZ2 0.11 0.02 -0.02 -0.04 7.44 7.51 1ormA6 TRP 140 HZ3 -0.10 -0.01 -0.05 -0.04 7.13 6.92 1ormA6 TRP 140 HH2 -0.01 -0.00 -0.03 -0.04 7.19 7.11 1ormA6 ILE 141 H -0.10 0.20 0.20 -0.55 8.25 7.99 1ormA6 ILE 141 HA 0.09 0.47 0.74 -0.75 4.18 4.73 1ormA6 ILE 141 HB -0.01 -0.30 -0.04 -0.04 1.89 1.50 1ormA6 ILE 141 HG12 -0.05 0.22 0.13 -0.04 1.49 1.75 1ormA6 ILE 141 HG13 -0.07 -0.08 0.22 -0.04 1.21 1.24 1ormA6 ILE 141 HG23 0.02 0.01 -0.25 -0.04 0.93 0.66 1ormA6 ILE 141 HD13 -0.01 -0.05 0.02 -0.04 0.88 0.80 1ormA6 ALA 142 H 0.13 0.37 0.10 -0.55 8.40 8.46 1ormA6 ALA 142 HA 0.10 0.12 0.82 -0.75 4.34 4.63 1ormA6 ALA 142 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 1ormA6 GLY 143 H 0.04 0.19 0.18 -0.55 8.43 8.29 1ormA6 GLY 143 HA2 0.01 0.25 0.95 -0.51 4.01 4.71 1ormA6 GLY 143 HA3 0.02 -0.11 0.28 -0.51 4.01 3.70 1ormA6 VAL 144 H 0.06 0.28 0.32 -0.55 8.24 8.35 1ormA6 VAL 144 HA 0.04 0.18 0.94 -0.75 4.13 4.55 1ormA6 VAL 144 HB 0.08 0.09 0.06 -0.04 2.12 2.31 1ormA6 VAL 144 HG13 0.03 0.06 -0.16 -0.04 0.97 0.86 1ormA6 VAL 144 HG23 0.16 0.01 0.01 -0.04 0.95 1.09 1ormA6 GLY 145 H 0.03 0.15 0.16 -0.55 8.43 8.23 1ormA6 GLY 145 HA2 0.05 0.03 0.53 -0.51 4.01 4.11 1ormA6 GLY 145 HA3 0.01 -0.04 0.17 -0.51 4.01 3.64 1ormA6 TYR 146 H 0.14 0.23 0.34 -0.55 8.29 8.45 1ormA6 TYR 146 HA 0.03 0.20 0.93 -0.75 4.56 4.97 1ormA6 TYR 146 HB2 0.02 0.04 -0.11 -0.04 3.06 2.97 1ormA6 TYR 146 HB3 0.02 -0.05 0.03 -0.04 2.98 2.94 1ormA6 TYR 146 HD2 0.08 -0.02 -0.11 -0.04 7.15 7.06 1ormA6 TYR 146 HE2 0.17 -0.00 -0.02 -0.04 6.85 6.96 1ormA6 ARG 147 H 0.17 0.28 0.17 -0.55 8.46 8.52 1ormA6 ARG 147 HA 0.17 0.27 0.93 -0.75 4.34 4.96 1ormA6 ARG 147 HB2 0.05 -0.05 0.01 -0.04 1.90 1.87 1ormA6 ARG 147 HB3 0.04 0.05 -0.14 -0.04 1.80 1.71 1ormA6 ARG 147 HG2 -0.01 -0.00 0.07 -0.04 1.67 1.69 1ormA6 ARG 147 HG3 0.01 0.02 -0.05 -0.04 1.67 1.61 1ormA6 ARG 147 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.06 1ormA6 ARG 147 HD3 -0.02 0.03 -0.17 -0.04 3.22 3.02 1ormA6 PHE 148 H 0.22 0.26 0.15 -0.55 8.34 8.42 1ormA6 PHE 148 HA 0.07 0.24 0.80 -0.75 4.62 4.98 1ormA6 PHE 148 HB2 0.05 0.01 -0.05 -0.04 3.15 3.11 1ormA6 PHE 148 HB3 0.02 0.07 0.07 -0.04 3.06 3.17 1ormA6 PHE 148 HD2 0.13 0.02 -0.06 -0.04 7.28 7.34 1ormA6 PHE 148 HE2 0.09 -0.01 -0.00 -0.04 7.38 7.42 1ormA6 PHE 148 HZ 0.04 -0.01 0.00 -0.04 7.32 7.31