============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 8 0.900 9.413 42.234 38.194 -99.200 -91.000 PHE 19 1.000 18.582 27.756 21.870 -99.200 -91.000 TRP 42 1.040 22.638 14.806 15.350 -99.200 -91.000 TRP6 42 1.020 22.690 14.232 13.051 -99.200 -91.000 PHE 43 1.000 24.692 21.021 20.126 -99.200 -91.000 TRP 47 1.040 34.880 14.474 11.533 -99.200 -91.000 TRP6 47 1.020 35.589 13.171 13.366 -99.200 -91.000 TYR 53 0.840 21.034 3.838 14.372 -99.200 -91.000 TYR 65 0.840 6.196 10.865 16.564 -99.200 -91.000 PHE 75 1.000 30.649 19.481 18.113 -99.200 -91.000 TRP 76 1.040 35.828 18.509 13.039 -99.200 -91.000 TRP6 76 1.020 36.335 17.653 15.182 -99.200 -91.000 TYR 91 0.840 41.728 15.277 18.178 -99.200 -91.000 PHE 100 1.000 25.914 21.052 8.575 -99.200 -91.000 PHE 103 1.000 26.088 13.205 7.969 -99.200 -91.000 TYR 107 0.840 25.038 9.155 4.545 -99.200 -91.000 TRP 112 1.040 16.081 17.260 9.328 -99.200 -91.000 TRP6 112 1.020 17.746 15.598 9.493 -99.200 -91.000 PHE 125 1.000 21.587 24.249 24.243 -99.200 -91.000 TYR 132 0.840 24.905 16.072 24.348 -99.200 -91.000 TYR 144 0.840 18.493 11.857 25.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ha9A1 ASN 27 HA 0.00 -0.04 0.24 -0.75 4.76 4.21 3ha9A1 ASN 27 HB2 0.01 0.08 0.08 -0.04 2.88 3.01 3ha9A1 ASN 27 HB3 0.01 -0.04 0.15 -0.04 2.79 2.88 3ha9A1 ASN 27 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 3ha9A1 ASN 27 HD22 0.01 0.06 0.03 -0.04 7.74 7.80 3ha9A1 ALA 28 H -0.00 0.16 0.12 -0.55 8.40 8.13 3ha9A1 ALA 28 HA 0.00 0.09 0.54 -0.75 4.34 4.22 3ha9A1 ALA 28 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 3ha9A1 PRO 29 HA -0.03 0.10 0.46 -0.51 4.44 4.46 3ha9A1 PRO 29 HB2 -0.03 0.02 0.02 -0.04 2.28 2.26 3ha9A1 PRO 29 HB3 -0.02 0.08 0.07 -0.04 2.02 2.10 3ha9A1 PRO 29 HG2 -0.01 0.08 0.06 -0.04 2.03 2.12 3ha9A1 PRO 29 HG3 -0.01 0.08 0.06 -0.04 2.03 2.11 3ha9A1 PRO 29 HD2 -0.01 0.07 0.08 -0.04 3.68 3.78 3ha9A1 PRO 29 HD3 -0.01 0.10 0.16 -0.04 3.65 3.87 3ha9A1 ARG 30 H -0.03 0.14 -0.32 -0.55 8.46 7.69 3ha9A1 ARG 30 HA -0.16 0.06 0.43 -0.75 4.34 3.92 3ha9A1 ARG 30 HB2 -0.03 -0.01 0.07 -0.04 1.90 1.88 3ha9A1 ARG 30 HB3 -0.00 0.14 0.09 -0.04 1.80 1.99 3ha9A1 ARG 30 HG2 0.10 0.02 -0.18 -0.04 1.67 1.58 3ha9A1 ARG 30 HG3 -0.16 -0.03 0.03 -0.04 1.67 1.46 3ha9A1 ARG 30 HD2 0.15 0.00 -0.01 -0.04 3.22 3.32 3ha9A1 ARG 30 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 3ha9A1 ALA 31 H -0.01 0.51 -0.09 -0.55 8.40 8.26 3ha9A1 ALA 31 HA 0.09 0.01 0.40 -0.75 4.34 4.09 3ha9A1 ALA 31 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3ha9A1 ALA 32 H -0.02 0.72 -0.09 -0.55 8.40 8.46 3ha9A1 ALA 32 HA -0.00 0.00 0.50 -0.75 4.34 4.08 3ha9A1 ALA 32 HB3 -0.02 0.02 0.10 -0.04 1.41 1.48 3ha9A1 GLY 33 H -0.09 0.52 -0.17 -0.55 8.43 8.14 3ha9A1 GLY 33 HA2 -0.05 0.02 0.39 -0.51 4.01 3.87 3ha9A1 GLY 33 HA3 -0.14 0.09 0.33 -0.51 4.01 3.78 3ha9A1 HIS 34 H -0.13 0.53 -0.07 -0.55 8.41 8.20 3ha9A1 HIS 34 HA 0.00 0.05 0.52 -0.75 4.63 4.45 3ha9A1 HIS 34 HB2 -0.00 0.08 0.15 -0.04 3.26 3.45 3ha9A1 HIS 34 HB3 -0.00 -0.03 0.04 -0.04 3.20 3.16 3ha9A1 HIS 34 HD2 -0.00 -0.03 -0.10 -0.04 6.97 6.79 3ha9A1 HIS 34 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 3ha9A1 SER 35 H 0.06 0.61 -0.12 -0.55 8.46 8.46 3ha9A1 SER 35 HA 0.04 0.00 0.49 -0.75 4.49 4.27 3ha9A1 SER 35 HB2 0.02 0.00 0.08 -0.04 3.95 4.01 3ha9A1 SER 35 HB3 0.03 0.00 0.15 -0.04 3.93 4.06 3ha9A1 GLU 36 H 0.02 0.56 -0.19 -0.55 8.60 8.44 3ha9A1 GLU 36 HA 0.01 0.01 0.43 -0.75 4.29 3.99 3ha9A1 GLU 36 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 3ha9A1 GLU 36 HB3 0.01 0.19 0.17 -0.04 1.99 2.31 3ha9A1 GLU 36 HG2 0.01 -0.01 -0.18 -0.04 2.34 2.12 3ha9A1 GLU 36 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 3ha9A1 GLU 37 H 0.04 0.42 -0.17 -0.55 8.60 8.34 3ha9A1 GLU 37 HA 0.03 0.01 0.46 -0.75 4.29 4.04 3ha9A1 GLU 37 HB2 0.08 0.20 0.23 -0.04 2.09 2.55 3ha9A1 GLU 37 HB3 0.05 -0.04 0.02 -0.04 1.99 1.97 3ha9A1 GLU 37 HG2 0.05 -0.04 0.06 -0.04 2.34 2.36 3ha9A1 GLU 37 HG3 0.05 0.12 0.13 -0.04 2.34 2.59 3ha9A1 VAL 38 H 0.03 0.42 -0.17 -0.55 8.24 7.97 3ha9A1 VAL 38 HA 0.01 0.03 0.44 -0.75 4.13 3.85 3ha9A1 VAL 38 HB 0.02 0.08 0.18 -0.04 2.12 2.36 3ha9A1 VAL 38 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 3ha9A1 VAL 38 HG23 0.01 0.03 0.04 -0.04 0.95 0.99 3ha9A1 LEU 39 H 0.02 0.59 0.01 -0.55 8.37 8.44 3ha9A1 LEU 39 HA 0.01 0.01 0.42 -0.75 4.35 4.04 3ha9A1 LEU 39 HB2 0.01 0.04 0.18 -0.04 1.64 1.83 3ha9A1 LEU 39 HB3 0.01 -0.01 0.01 -0.04 1.64 1.60 3ha9A1 LEU 39 HG 0.01 0.01 0.08 -0.04 1.64 1.70 3ha9A1 LEU 39 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.78 3ha9A1 LEU 39 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 3ha9A1 GLU 40 H 0.01 0.75 -0.05 -0.55 8.60 8.77 3ha9A1 GLU 40 HA 0.02 0.03 0.43 -0.75 4.29 4.01 3ha9A1 GLU 40 HB2 0.02 0.12 0.14 -0.04 2.09 2.33 3ha9A1 GLU 40 HB3 0.02 -0.05 -0.03 -0.04 1.99 1.89 3ha9A1 GLU 40 HG2 0.02 -0.01 0.03 -0.04 2.34 2.35 3ha9A1 GLU 40 HG3 0.02 0.02 0.07 -0.04 2.34 2.40 3ha9A1 ARG 41 H 0.01 0.40 -0.24 -0.55 8.46 8.08 3ha9A1 ARG 41 HA 0.01 0.01 0.48 -0.75 4.34 4.08 3ha9A1 ARG 41 HB2 0.01 0.12 0.16 -0.04 1.90 2.14 3ha9A1 ARG 41 HB3 0.00 -0.07 0.04 -0.04 1.80 1.74 3ha9A1 ARG 41 HG2 0.01 0.03 0.09 -0.04 1.67 1.76 3ha9A1 ARG 41 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 3ha9A1 ARG 41 HD2 0.00 -0.03 0.01 -0.04 3.22 3.15 3ha9A1 ARG 41 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 3ha9A1 GLU 42 H 0.01 0.43 -0.12 -0.55 8.60 8.36 3ha9A1 GLU 42 HA 0.00 0.01 0.48 -0.75 4.29 4.03 3ha9A1 GLU 42 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.15 3ha9A1 GLU 42 HB3 -0.00 0.09 0.15 -0.04 1.99 2.19 3ha9A1 GLU 42 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.23 3ha9A1 GLU 42 HG3 -0.01 0.04 -0.02 -0.04 2.34 2.31 3ha9A1 ALA 43 H 0.01 0.39 -0.25 -0.55 8.40 8.00 3ha9A1 ALA 43 HA -0.01 0.02 0.41 -0.75 4.34 4.00 3ha9A1 ALA 43 HB3 0.02 -0.02 0.09 -0.04 1.41 1.45 3ha9A1 SER 44 H 0.03 0.19 -0.51 -0.55 8.46 7.62 3ha9A1 SER 44 HA 0.13 -0.02 0.40 -0.75 4.49 4.24 3ha9A1 SER 44 HB2 -0.05 -0.15 0.13 -0.04 3.95 3.85 3ha9A1 SER 44 HB3 0.01 0.13 0.15 -0.04 3.93 4.19 3ha9A1 PHE 45 H -0.18 0.09 0.22 -0.55 8.34 7.92 3ha9A1 PHE 45 HA 0.04 0.23 0.87 -0.75 4.62 5.00 3ha9A1 PHE 45 HB2 0.16 -0.05 0.09 -0.04 3.15 3.30 3ha9A1 PHE 45 HB3 0.07 0.16 -0.12 -0.04 3.06 3.13 3ha9A1 PHE 45 HD2 0.18 0.08 -0.18 -0.04 7.28 7.32 3ha9A1 PHE 45 HE2 0.13 0.01 -0.12 -0.04 7.38 7.35 3ha9A1 PHE 45 HZ 0.07 0.00 -0.11 -0.04 7.32 7.25 3ha9A1 SER 46 H 0.22 0.22 0.19 -0.55 8.46 8.55 3ha9A1 SER 46 HA -0.02 0.21 0.73 -0.75 4.49 4.65 3ha9A1 SER 46 HB2 0.01 0.06 0.08 -0.04 3.95 4.06 3ha9A1 SER 46 HB3 0.02 0.01 -0.11 -0.04 3.93 3.80 3ha9A1 LEU 47 H 0.08 0.77 0.35 -0.55 8.37 9.03 3ha9A1 LEU 47 HA 0.15 0.11 0.88 -0.75 4.35 4.74 3ha9A1 LEU 47 HB2 0.11 -0.02 -0.09 -0.04 1.64 1.60 3ha9A1 LEU 47 HB3 0.11 -0.02 -0.11 -0.04 1.64 1.58 3ha9A1 LEU 47 HG 0.38 -0.05 -0.49 -0.04 1.64 1.45 3ha9A1 LEU 47 HD13 0.21 0.01 -0.26 -0.04 0.93 0.84 3ha9A1 LEU 47 HD23 0.18 0.01 -0.18 -0.04 0.89 0.85 3ha9A1 THR 48 H 0.09 0.15 0.12 -0.55 8.28 8.09 3ha9A1 THR 48 HA 0.06 0.00 0.84 -0.75 4.39 4.54 3ha9A1 THR 48 HB 0.05 0.00 -0.03 -0.04 4.32 4.30 3ha9A1 THR 48 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 3ha9A1 THR 49 H 0.06 0.83 0.23 -0.55 8.28 8.85 3ha9A1 THR 49 HA 0.09 0.21 0.64 -0.75 4.39 4.57 3ha9A1 THR 49 HB 0.06 0.07 0.28 -0.04 4.32 4.70 3ha9A1 THR 49 HG23 0.06 0.08 0.02 -0.04 1.22 1.34 3ha9A1 ILE 50 H 0.10 0.64 0.30 -0.55 8.25 8.74 3ha9A1 ILE 50 HA 0.13 0.03 0.31 -0.75 4.18 3.90 3ha9A1 ILE 50 HB 0.16 -0.02 -0.08 -0.04 1.89 1.91 3ha9A1 ILE 50 HG12 0.08 0.03 -0.00 -0.04 1.49 1.57 3ha9A1 ILE 50 HG13 0.20 -0.04 0.06 -0.04 1.21 1.39 3ha9A1 ILE 50 HG23 0.00 0.03 0.02 -0.04 0.93 0.95 3ha9A1 ILE 50 HD13 0.02 -0.01 -0.00 -0.04 0.88 0.86 3ha9A1 ASP 51 H 0.05 0.00 -0.36 -0.55 8.40 7.55 3ha9A1 ASP 51 HA 0.04 0.19 0.65 -0.75 4.63 4.75 3ha9A1 ASP 51 HB2 0.03 -0.06 0.04 -0.04 2.71 2.68 3ha9A1 ASP 51 HB3 0.03 0.06 0.10 -0.04 2.70 2.84 3ha9A1 GLY 52 H 0.05 0.50 -0.31 -0.55 8.43 8.13 3ha9A1 GLY 52 HA2 0.04 0.04 0.22 -0.51 4.01 3.80 3ha9A1 GLY 52 HA3 0.03 0.16 0.57 -0.51 4.01 4.27 3ha9A1 GLU 53 H 0.04 -0.04 -0.09 -0.55 8.60 7.96 3ha9A1 GLU 53 HA 0.03 0.16 0.69 -0.75 4.29 4.42 3ha9A1 GLU 53 HB2 0.03 0.07 0.01 -0.04 2.09 2.16 3ha9A1 GLU 53 HB3 0.03 -0.12 0.09 -0.04 1.99 1.95 3ha9A1 GLU 53 HG2 0.03 0.01 -0.53 -0.04 2.34 1.80 3ha9A1 GLU 53 HG3 0.02 0.06 -0.03 -0.04 2.34 2.35 3ha9A1 VAL 54 H 0.03 0.19 0.20 -0.55 8.24 8.11 3ha9A1 VAL 54 HA 0.04 0.23 0.89 -0.75 4.13 4.54 3ha9A1 VAL 54 HB 0.02 -0.01 0.19 -0.04 2.12 2.28 3ha9A1 VAL 54 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 3ha9A1 VAL 54 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 3ha9A1 ILE 55 H 0.04 0.64 0.41 -0.55 8.25 8.79 3ha9A1 ILE 55 HA 0.01 0.21 0.92 -0.75 4.18 4.56 3ha9A1 ILE 55 HB 0.02 0.04 0.10 -0.04 1.89 2.00 3ha9A1 ILE 55 HG12 0.05 -0.02 -0.08 -0.04 1.49 1.40 3ha9A1 ILE 55 HG13 0.05 -0.08 -0.20 -0.04 1.21 0.94 3ha9A1 ILE 55 HG23 0.03 0.01 -0.22 -0.04 0.93 0.70 3ha9A1 ILE 55 HD13 0.05 0.02 -0.16 -0.04 0.88 0.75 3ha9A1 SER 56 H -0.03 0.15 0.17 -0.55 8.46 8.21 3ha9A1 SER 56 HA -0.17 0.20 0.67 -0.75 4.49 4.43 3ha9A1 SER 56 HB2 -0.23 0.07 0.27 -0.04 3.95 4.02 3ha9A1 SER 56 HB3 -0.10 0.09 0.01 -0.04 3.93 3.88 3ha9A1 LEU 57 H -0.28 0.25 0.15 -0.55 8.37 7.94 3ha9A1 LEU 57 HA -0.02 0.07 0.35 -0.75 4.35 3.99 3ha9A1 LEU 57 HB2 -0.11 -0.01 0.14 -0.04 1.64 1.62 3ha9A1 LEU 57 HB3 -0.01 0.12 -0.02 -0.04 1.64 1.69 3ha9A1 LEU 57 HG -0.15 -0.06 0.01 -0.04 1.64 1.40 3ha9A1 LEU 57 HD13 0.10 0.03 -0.02 -0.04 0.93 1.01 3ha9A1 LEU 57 HD23 0.14 0.01 -0.08 -0.04 0.89 0.91 3ha9A1 ASN 58 H -0.06 0.04 -0.15 -0.55 8.53 7.81 3ha9A1 ASN 58 HA -0.01 0.15 0.41 -0.75 4.76 4.56 3ha9A1 ASN 58 HB2 -0.03 -0.09 -0.00 -0.04 2.88 2.72 3ha9A1 ASN 58 HB3 -0.01 0.05 -0.02 -0.04 2.79 2.77 3ha9A1 ASN 58 HD21 -0.04 0.07 0.02 -0.04 7.03 7.04 3ha9A1 ASN 58 HD22 -0.06 -0.14 0.06 -0.04 7.74 7.55 3ha9A1 ASN 59 H -0.02 0.15 -0.38 -0.55 8.53 7.73 3ha9A1 ASN 59 HA 0.01 0.14 0.54 -0.75 4.76 4.69 3ha9A1 VAL 60 H 0.01 0.48 -0.40 -0.55 8.24 7.78 3ha9A1 VAL 60 HA 0.03 0.04 0.69 -0.75 4.13 4.14 3ha9A1 VAL 60 HB 0.03 0.16 0.06 -0.04 2.12 2.32 3ha9A1 VAL 60 HG13 0.04 -0.05 -0.12 -0.04 0.97 0.80 3ha9A1 VAL 60 HG23 0.04 0.01 -0.14 -0.04 0.95 0.82 3ha9A1 GLY 61 H 0.04 0.05 0.13 -0.55 8.43 8.10 3ha9A1 GLY 61 HA2 0.02 0.10 0.25 -0.51 4.01 3.87 3ha9A1 GLY 61 HA3 0.03 -0.02 0.29 -0.51 4.01 3.80 3ha9A1 GLY 62 H 0.03 -0.08 -0.15 -0.55 8.43 7.68 3ha9A1 GLY 62 HA2 0.03 0.05 0.10 -0.51 4.01 3.68 3ha9A1 GLY 62 HA3 0.03 0.05 0.17 -0.51 4.01 3.75 3ha9A1 ASP 63 H 0.02 0.31 0.36 -0.55 8.40 8.54 3ha9A1 ASP 63 HA 0.01 0.16 0.91 -0.75 4.63 4.95 3ha9A1 ASP 63 HB2 0.01 -0.02 0.16 -0.04 2.71 2.81 3ha9A1 ASP 63 HB3 0.00 -0.04 0.07 -0.04 2.70 2.69 3ha9A1 VAL 64 H 0.00 0.53 0.22 -0.55 8.24 8.45 3ha9A1 VAL 64 HA -0.01 0.24 0.95 -0.75 4.13 4.56 3ha9A1 VAL 64 HB -0.04 -0.05 0.01 -0.04 2.12 2.00 3ha9A1 VAL 64 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.64 3ha9A1 VAL 64 HG23 -0.05 -0.00 -0.18 -0.04 0.95 0.67 3ha9A1 VAL 65 H 0.01 0.74 0.27 -0.55 8.24 8.70 3ha9A1 VAL 65 HA -0.01 0.20 0.92 -0.75 4.13 4.49 3ha9A1 VAL 65 HB 0.05 0.00 0.05 -0.04 2.12 2.18 3ha9A1 VAL 65 HG13 0.05 -0.02 -0.20 -0.04 0.97 0.76 3ha9A1 VAL 65 HG23 0.04 -0.00 -0.27 -0.04 0.95 0.67 3ha9A1 ILE 66 H -0.07 0.69 0.31 -0.55 8.25 8.64 3ha9A1 ILE 66 HA -0.06 0.30 1.14 -0.75 4.18 4.81 3ha9A1 ILE 66 HB -0.17 -0.07 0.08 -0.04 1.89 1.69 3ha9A1 ILE 66 HG12 -0.08 0.03 -0.17 -0.04 1.49 1.22 3ha9A1 ILE 66 HG13 -0.09 0.01 -0.31 -0.04 1.21 0.78 3ha9A1 ILE 66 HG23 -0.13 -0.02 -0.26 -0.04 0.93 0.48 3ha9A1 ILE 66 HD13 -0.14 -0.01 -0.15 -0.04 0.88 0.55 3ha9A1 LEU 67 H -0.08 0.76 0.30 -0.55 8.37 8.80 3ha9A1 LEU 67 HA -0.16 0.15 0.88 -0.75 4.35 4.46 3ha9A1 LEU 67 HB2 -0.16 -0.05 0.20 -0.04 1.64 1.59 3ha9A1 LEU 67 HB3 -0.48 -0.04 -0.01 -0.04 1.64 1.07 3ha9A1 LEU 67 HG -0.22 0.08 -0.06 -0.04 1.64 1.40 3ha9A1 LEU 67 HD13 -0.92 -0.00 -0.08 -0.04 0.93 -0.11 3ha9A1 LEU 67 HD23 -0.08 -0.01 -0.19 -0.04 0.89 0.57 3ha9A1 TRP 68 H -0.04 0.76 0.29 -0.55 7.97 8.43 3ha9A1 TRP 68 HA -0.03 0.25 1.03 -0.75 4.62 5.11 3ha9A1 TRP 68 HB2 -0.20 0.00 -0.13 -0.04 3.23 2.87 3ha9A1 TRP 68 HB3 -0.18 -0.03 0.13 -0.04 3.23 3.10 3ha9A1 TRP 68 HD1 0.04 0.18 -0.15 -0.04 7.22 7.25 3ha9A1 TRP 68 HE1 0.03 -0.09 -0.13 -0.04 10.20 9.97 3ha9A1 TRP 68 HE3 -0.14 -0.01 -0.10 -0.04 7.59 7.30 3ha9A1 TRP 68 HZ2 0.09 -0.09 0.01 -0.04 7.44 7.41 3ha9A1 TRP 68 HZ3 0.56 0.01 -0.10 -0.04 7.13 7.56 3ha9A1 TRP 68 HH2 0.54 0.12 -0.07 -0.04 7.19 7.73 3ha9A1 PHE 69 H 0.48 0.76 0.26 -0.55 8.34 9.29 3ha9A1 PHE 69 HA -0.01 0.19 0.77 -0.75 4.62 4.82 3ha9A1 PHE 69 HB2 0.18 -0.02 0.17 -0.04 3.15 3.44 3ha9A1 PHE 69 HB3 0.10 -0.01 0.02 -0.04 3.06 3.13 3ha9A1 PHE 69 HD2 0.01 0.04 -0.13 -0.04 7.28 7.16 3ha9A1 PHE 69 HE2 -0.18 -0.08 -0.22 -0.04 7.38 6.86 3ha9A1 PHE 69 HZ -0.21 0.04 -0.14 -0.04 7.32 6.97 3ha9A1 MET 70 H -0.17 0.59 0.45 -0.55 8.47 8.80 3ha9A1 MET 70 HA -0.35 0.47 0.79 -0.75 4.52 4.68 3ha9A1 MET 70 HB2 -0.95 -0.04 0.11 -0.04 2.15 1.23 3ha9A1 MET 70 HB3 -1.49 0.05 -0.23 -0.04 2.03 0.31 3ha9A1 MET 70 HG2 -2.38 0.02 -0.18 -0.04 2.63 0.06 3ha9A1 MET 70 HG3 -1.12 0.14 -0.21 -0.04 2.56 1.33 3ha9A1 MET 70 HE3 -0.56 -0.01 -0.26 -0.04 2.10 1.23 3ha9A1 ALA 71 H -0.70 0.41 0.30 -0.55 8.40 7.86 3ha9A1 ALA 71 HA -0.54 0.02 0.65 -0.75 4.34 3.72 3ha9A1 ALA 71 HB3 -1.05 0.03 0.09 -0.04 1.41 0.43 3ha9A1 ALA 72 H -0.30 0.15 0.16 -0.55 8.40 7.86 3ha9A1 ALA 72 HA -0.77 0.13 0.30 -0.75 4.34 3.25 3ha9A1 ALA 72 HB3 0.06 0.02 0.01 -0.04 1.41 1.46 3ha9A1 TRP 73 H -0.37 -0.02 -0.22 -0.55 7.97 6.82 3ha9A1 TRP 73 HA -0.08 0.23 0.67 -0.75 4.62 4.68 3ha9A1 TRP 73 HB2 -0.16 0.06 0.10 -0.04 3.23 3.19 3ha9A1 TRP 73 HB3 -0.15 -0.00 0.03 -0.04 3.23 3.06 3ha9A1 TRP 73 HD1 -0.44 -0.09 0.02 -0.04 7.22 6.67 3ha9A1 TRP 73 HE1 -3.00 -0.00 -0.01 -0.04 10.20 7.15 3ha9A1 TRP 73 HE3 -0.21 0.01 -0.12 -0.04 7.59 7.24 3ha9A1 TRP 73 HZ2 -2.49 0.02 -0.02 -0.04 7.44 4.90 3ha9A1 TRP 73 HZ3 -0.17 0.01 -0.00 -0.04 7.13 6.92 3ha9A1 TRP 73 HH2 -0.29 0.03 0.00 -0.04 7.19 6.89 3ha9A1 CYS 74 H -0.84 0.27 -0.36 -0.55 8.50 7.02 3ha9A1 CYS 74 HA -0.82 0.10 0.37 -0.75 4.58 3.48 3ha9A1 CYS 74 HB2 -0.90 -0.01 0.13 -0.04 2.97 2.15 3ha9A1 CYS 74 HB3 -0.66 0.25 0.27 -0.04 2.97 2.79 3ha9A1 PRO 75 HA 0.02 0.15 0.49 -0.51 4.44 4.60 3ha9A1 PRO 75 HB2 0.02 -0.04 0.12 -0.04 2.28 2.33 3ha9A1 PRO 75 HB3 0.03 0.06 0.11 -0.04 2.02 2.19 3ha9A1 PRO 75 HG2 0.06 0.03 0.12 -0.04 2.03 2.21 3ha9A1 PRO 75 HG3 0.09 0.12 0.14 -0.04 2.03 2.34 3ha9A1 PRO 75 HD2 -0.12 0.00 0.25 -0.04 3.68 3.77 3ha9A1 PRO 75 HD3 -0.01 0.31 0.29 -0.04 3.65 4.20 3ha9A1 SER 76 H -0.01 0.14 -0.08 -0.55 8.46 7.95 3ha9A1 SER 76 HA 0.09 0.12 0.40 -0.75 4.49 4.34 3ha9A1 SER 76 HB2 0.11 0.03 0.09 -0.04 3.95 4.14 3ha9A1 SER 76 HB3 0.05 0.05 0.09 -0.04 3.93 4.07 3ha9A1 CYS 77 H 0.05 0.27 -0.55 -0.55 8.50 7.73 3ha9A1 CYS 77 HA 0.46 0.00 0.22 -0.75 4.58 4.51 3ha9A1 CYS 77 HB2 -0.04 0.27 0.07 -0.04 2.97 3.23 3ha9A1 CYS 77 HB3 0.36 -0.01 0.02 -0.04 2.97 3.30 3ha9A1 VAL 78 H 0.17 0.34 -0.26 -0.55 8.24 7.94 3ha9A1 VAL 78 HA -0.01 0.09 0.50 -0.75 4.13 3.97 3ha9A1 VAL 78 HB -0.06 0.05 0.10 -0.04 2.12 2.17 3ha9A1 VAL 78 HG13 -0.51 0.01 -0.08 -0.04 0.97 0.35 3ha9A1 VAL 78 HG23 -0.25 0.03 0.03 -0.04 0.95 0.72 3ha9A1 TYR 79 H 0.18 0.21 -0.14 -0.55 8.29 7.99 3ha9A1 TYR 79 HA -0.01 0.09 0.54 -0.75 4.56 4.42 3ha9A1 TYR 79 HB2 -0.01 0.01 0.11 -0.04 3.06 3.13 3ha9A1 TYR 79 HB3 0.01 0.11 0.15 -0.04 2.98 3.21 3ha9A1 TYR 79 HD2 -0.01 0.04 -0.02 -0.04 7.15 7.11 3ha9A1 TYR 79 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.77 3ha9A1 MET 80 H 0.09 0.44 -0.07 -0.55 8.47 8.39 3ha9A1 MET 80 HA -0.41 0.01 0.43 -0.75 4.52 3.79 3ha9A1 MET 80 HB2 -0.00 0.00 0.03 -0.04 2.15 2.14 3ha9A1 MET 80 HB3 0.01 0.07 0.04 -0.04 2.03 2.10 3ha9A1 MET 80 HG2 -0.58 -0.02 -0.12 -0.04 2.63 1.86 3ha9A1 MET 80 HG3 -1.42 -0.00 -0.21 -0.04 2.56 0.89 3ha9A1 MET 80 HE3 -0.07 0.04 -0.05 -0.04 2.10 1.97 3ha9A1 ALA 81 H 0.07 0.59 -0.29 -0.55 8.40 8.22 3ha9A1 ALA 81 HA -0.09 -0.08 0.34 -0.75 4.34 3.76 3ha9A1 ALA 81 HB3 0.38 0.05 -0.04 -0.04 1.41 1.76 3ha9A1 ASP 82 H -0.07 0.39 -0.21 -0.55 8.40 7.96 3ha9A1 ASP 82 HA -0.02 0.09 0.46 -0.75 4.63 4.41 3ha9A1 ASP 82 HB2 -0.00 0.06 0.18 -0.04 2.71 2.91 3ha9A1 ASP 82 HB3 -0.17 0.15 0.26 -0.04 2.70 2.90 3ha9A1 LEU 83 H -0.38 0.45 -0.16 -0.55 8.37 7.74 3ha9A1 LEU 83 HA -0.16 -0.00 0.39 -0.75 4.35 3.82 3ha9A1 LEU 83 HB2 -0.38 0.14 0.13 -0.04 1.64 1.48 3ha9A1 LEU 83 HB3 -0.23 -0.08 -0.03 -0.04 1.64 1.26 3ha9A1 LEU 83 HG -1.04 0.19 0.02 -0.04 1.64 0.77 3ha9A1 LEU 83 HD13 -0.20 -0.03 -0.06 -0.04 0.93 0.60 3ha9A1 LEU 83 HD23 -0.19 -0.03 -0.02 -0.04 0.89 0.61 3ha9A1 LEU 84 H -0.24 0.62 -0.05 -0.55 8.37 8.15 3ha9A1 LEU 84 HA -0.10 -0.02 0.45 -0.75 4.35 3.91 3ha9A1 LEU 84 HB2 -0.15 0.13 0.08 -0.04 1.64 1.66 3ha9A1 LEU 84 HB3 -0.37 -0.06 -0.01 -0.04 1.64 1.16 3ha9A1 LEU 84 HG -0.57 0.12 0.00 -0.04 1.64 1.15 3ha9A1 LEU 84 HD13 -1.22 -0.02 -0.14 -0.04 0.93 -0.49 3ha9A1 LEU 84 HD23 -0.35 -0.02 -0.10 -0.04 0.89 0.38 3ha9A1 ASP 85 H 0.14 0.63 -0.23 -0.55 8.40 8.40 3ha9A1 ASP 85 HA 0.22 -0.03 0.42 -0.75 4.63 4.49 3ha9A1 ASP 85 HB2 0.02 0.19 0.19 -0.04 2.71 3.07 3ha9A1 ASP 85 HB3 -0.01 -0.06 -0.03 -0.04 2.70 2.55 3ha9A1 ARG 86 H 0.01 0.45 -0.11 -0.55 8.46 8.25 3ha9A1 ARG 86 HA -0.00 0.05 0.42 -0.75 4.34 4.06 3ha9A1 ARG 86 HB2 -0.02 0.10 0.18 -0.04 1.90 2.11 3ha9A1 ARG 86 HB3 -0.02 -0.06 0.02 -0.04 1.80 1.71 3ha9A1 ARG 86 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.61 3ha9A1 ARG 86 HG3 -0.01 0.03 0.05 -0.04 1.67 1.69 3ha9A1 ARG 86 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3ha9A1 ARG 86 HD3 -0.04 0.10 -0.05 -0.04 3.22 3.18 3ha9A1 LEU 87 H 0.02 0.52 -0.11 -0.55 8.37 8.25 3ha9A1 LEU 87 HA 0.11 0.00 0.38 -0.75 4.35 4.10 3ha9A1 LEU 87 HB2 0.01 0.05 0.09 -0.04 1.64 1.75 3ha9A1 LEU 87 HB3 0.10 -0.03 -0.03 -0.04 1.64 1.64 3ha9A1 LEU 87 HG 0.00 0.08 0.02 -0.04 1.64 1.70 3ha9A1 LEU 87 HD13 -0.09 -0.03 -0.15 -0.04 0.93 0.62 3ha9A1 LEU 87 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.89 3ha9A1 THR 88 H 0.13 0.58 -0.23 -0.55 8.28 8.22 3ha9A1 THR 88 HA 0.14 0.08 0.42 -0.75 4.39 4.28 3ha9A1 THR 88 HB 0.23 0.14 0.16 -0.04 4.32 4.80 3ha9A1 THR 88 HG23 0.21 -0.02 -0.13 -0.04 1.22 1.24 3ha9A1 GLU 89 H 0.05 0.46 -0.20 -0.55 8.60 8.37 3ha9A1 GLU 89 HA 0.01 0.02 0.38 -0.75 4.29 3.94 3ha9A1 GLU 89 HB2 -0.00 0.13 0.14 -0.04 2.09 2.31 3ha9A1 GLU 89 HB3 -0.02 0.02 0.05 -0.04 1.99 1.99 3ha9A1 GLU 89 HG2 -0.02 -0.02 0.06 -0.04 2.34 2.33 3ha9A1 GLU 89 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 3ha9A1 LYS 90 H -0.04 0.46 -0.19 -0.55 8.42 8.10 3ha9A1 LYS 90 HA -0.19 0.02 0.46 -0.75 4.32 3.86 3ha9A1 LYS 90 HB2 -0.17 0.01 0.08 -0.04 1.87 1.75 3ha9A1 LYS 90 HB3 -0.28 0.02 0.12 -0.04 1.79 1.61 3ha9A1 LYS 90 HG2 -1.22 -0.01 -0.16 -0.04 1.46 0.02 3ha9A1 LYS 90 HG3 -0.36 -0.03 0.03 -0.04 1.46 1.06 3ha9A1 LYS 90 HD2 -0.14 -0.02 -0.04 -0.04 1.69 1.45 3ha9A1 LYS 90 HD3 -0.18 -0.03 -0.05 -0.04 1.68 1.38 3ha9A1 LYS 90 HE2 -0.22 0.01 -0.05 -0.04 2.99 2.69 3ha9A1 LYS 90 HE3 -0.17 0.00 -0.02 -0.04 2.99 2.76 3ha9A1 TYR 91 H 0.05 0.74 -0.08 -0.55 8.29 8.45 3ha9A1 TYR 91 HA 0.00 0.12 0.98 -0.75 4.56 4.91 3ha9A1 TYR 91 HB2 -0.00 0.08 0.17 -0.04 3.06 3.26 3ha9A1 TYR 91 HB3 -0.00 -0.14 0.02 -0.04 2.98 2.82 3ha9A1 TYR 91 HD2 -0.01 0.04 0.00 -0.04 7.15 7.14 3ha9A1 TYR 91 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.70 3ha9A1 ARG 92 H 0.07 0.20 0.09 -0.55 8.46 8.26 3ha9A1 ARG 92 HA 0.06 0.23 0.42 -0.75 4.34 4.30 3ha9A1 ARG 92 HB2 0.04 -0.00 0.11 -0.04 1.90 2.00 3ha9A1 ARG 92 HB3 0.03 0.07 0.10 -0.04 1.80 1.95 3ha9A1 ARG 92 HG2 0.04 -0.01 0.08 -0.04 1.67 1.74 3ha9A1 ARG 92 HG3 0.05 -0.01 -0.16 -0.04 1.67 1.50 3ha9A1 ARG 92 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 3ha9A1 ARG 92 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 3ha9A1 GLU 93 H 0.11 0.03 -0.38 -0.55 8.60 7.81 3ha9A1 GLU 93 HA 0.04 0.21 0.67 -0.75 4.29 4.46 3ha9A1 GLU 93 HB2 0.05 0.05 0.05 -0.04 2.09 2.21 3ha9A1 GLU 93 HB3 0.02 -0.18 0.19 -0.04 1.99 1.98 3ha9A1 GLU 93 HG2 0.05 -0.01 -0.04 -0.04 2.34 2.29 3ha9A1 GLU 93 HG3 0.03 0.04 0.03 -0.04 2.34 2.40 3ha9A1 ILE 94 H 0.09 0.48 -0.27 -0.55 8.25 8.00 3ha9A1 ILE 94 HA 0.00 0.19 0.88 -0.75 4.18 4.50 3ha9A1 ILE 94 HB 0.08 0.22 0.07 -0.04 1.89 2.21 3ha9A1 ILE 94 HG12 -0.06 -0.03 -0.09 -0.04 1.49 1.27 3ha9A1 ILE 94 HG13 0.01 -0.10 -0.09 -0.04 1.21 0.99 3ha9A1 ILE 94 HG23 -0.03 -0.05 -0.33 -0.04 0.93 0.48 3ha9A1 ILE 94 HD13 0.00 0.03 -0.11 -0.04 0.88 0.76 3ha9A1 SER 95 H -0.00 0.72 0.36 -0.55 8.46 8.99 3ha9A1 SER 95 HA 0.05 0.21 0.88 -0.75 4.49 4.87 3ha9A1 SER 95 HB2 0.02 -0.00 0.12 -0.04 3.95 4.04 3ha9A1 SER 95 HB3 0.03 0.02 -0.01 -0.04 3.93 3.93 3ha9A1 VAL 96 H -0.08 0.21 0.06 -0.55 8.24 7.88 3ha9A1 VAL 96 HA -0.25 0.18 0.90 -0.75 4.13 4.21 3ha9A1 VAL 96 HB -1.61 -0.02 0.09 -0.04 2.12 0.54 3ha9A1 VAL 96 HG13 -1.07 -0.01 -0.23 -0.04 0.97 -0.38 3ha9A1 VAL 96 HG23 -0.44 0.01 -0.09 -0.04 0.95 0.39 3ha9A1 ILE 97 H -0.13 0.86 0.33 -0.55 8.25 8.77 3ha9A1 ILE 97 HA 0.02 0.22 0.96 -0.75 4.18 4.62 3ha9A1 ILE 97 HB -0.06 -0.04 0.10 -0.04 1.89 1.84 3ha9A1 ILE 97 HG12 0.03 0.03 -0.18 -0.04 1.49 1.33 3ha9A1 ILE 97 HG13 -0.01 0.04 -0.31 -0.04 1.21 0.89 3ha9A1 ILE 97 HG23 0.01 -0.02 -0.27 -0.04 0.93 0.61 3ha9A1 ILE 97 HD13 0.07 -0.01 -0.18 -0.04 0.88 0.72 3ha9A1 ALA 98 H 0.14 0.66 0.19 -0.55 8.40 8.84 3ha9A1 ALA 98 HA 0.09 0.13 0.75 -0.75 4.34 4.56 3ha9A1 ALA 98 HB3 0.40 -0.01 0.06 -0.04 1.41 1.83 3ha9A1 ILE 99 H -0.25 0.88 0.32 -0.55 8.25 8.65 3ha9A1 ILE 99 HA -0.07 0.22 0.85 -0.75 4.18 4.43 3ha9A1 ILE 99 HB -0.71 0.01 -0.00 -0.04 1.89 1.15 3ha9A1 ILE 99 HG12 -0.17 -0.02 -0.27 -0.04 1.49 0.98 3ha9A1 ILE 99 HG13 -0.29 0.09 -0.44 -0.04 1.21 0.53 3ha9A1 ILE 99 HG23 -0.10 -0.04 -0.31 -0.04 0.93 0.43 3ha9A1 ILE 99 HD13 -0.76 -0.01 -0.18 -0.04 0.88 -0.11 3ha9A1 ASP 100 H -0.40 0.72 0.33 -0.55 8.40 8.51 3ha9A1 ASP 100 HA -0.49 0.29 0.79 -0.75 4.63 4.47 3ha9A1 ASP 100 HB2 -2.09 0.04 0.04 -0.04 2.71 0.66 3ha9A1 ASP 100 HB3 -1.02 0.02 0.23 -0.04 2.70 1.90 3ha9A1 PHE 101 H -0.19 0.51 0.32 -0.55 8.34 8.43 3ha9A1 PHE 101 HA -0.02 0.12 0.94 -0.75 4.62 4.91 3ha9A1 PHE 101 HB2 0.05 -0.10 0.13 -0.04 3.15 3.19 3ha9A1 PHE 101 HB3 0.11 -0.02 -0.03 -0.04 3.06 3.08 3ha9A1 PHE 101 HD2 0.08 -0.02 -0.00 -0.04 7.28 7.29 3ha9A1 PHE 101 HE2 0.10 0.05 -0.20 -0.04 7.38 7.29 3ha9A1 PHE 101 HZ 0.06 0.01 -0.37 -0.04 7.32 6.98 3ha9A1 TRP 102 H -0.10 0.08 -0.12 -0.55 7.97 7.29 3ha9A1 TRP 102 HA -0.14 0.20 0.57 -0.75 4.62 4.50 3ha9A1 TRP 102 HB2 -0.35 -0.01 0.18 -0.04 3.23 3.01 3ha9A1 TRP 102 HB3 -0.09 -0.13 0.30 -0.04 3.23 3.27 3ha9A1 TRP 102 HD1 0.11 -0.20 0.08 -0.04 7.22 7.18 3ha9A1 TRP 102 HE1 -0.08 0.46 -0.41 -0.04 10.20 10.13 3ha9A1 TRP 102 HE3 -0.34 -0.08 -0.11 -0.04 7.59 7.03 3ha9A1 TRP 102 HZ2 0.03 0.16 -0.04 -0.04 7.44 7.55 3ha9A1 TRP 102 HZ3 0.12 -0.01 -0.08 -0.04 7.13 7.12 3ha9A1 TRP 102 HH2 0.09 0.04 -0.03 -0.04 7.19 7.25 3ha9A1 THR 103 H -0.14 0.49 0.04 -0.55 8.28 8.12 3ha9A1 THR 103 HA -0.05 0.26 0.90 -0.75 4.39 4.75 3ha9A1 THR 103 HB -0.02 -0.07 0.07 -0.04 4.32 4.26 3ha9A1 THR 103 HG23 0.00 -0.00 -0.21 -0.04 1.22 0.98 3ha9A1 ALA 104 H -0.06 0.23 0.16 -0.55 8.40 8.19 3ha9A1 ALA 104 HA -0.13 0.13 0.35 -0.75 4.34 3.93 3ha9A1 ALA 104 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 3ha9A1 GLU 105 H -0.05 0.05 -0.16 -0.55 8.60 7.90 3ha9A1 GLU 105 HA -0.05 0.12 0.40 -0.75 4.29 4.01 3ha9A1 GLU 105 HB2 -0.02 -0.11 0.14 -0.04 2.09 2.05 3ha9A1 GLU 105 HB3 -0.02 0.14 0.07 -0.04 1.99 2.14 3ha9A1 GLU 105 HG2 -0.01 0.04 0.05 -0.04 2.34 2.38 3ha9A1 GLU 105 HG3 -0.02 0.06 0.04 -0.04 2.34 2.38 3ha9A1 ALA 106 H -0.06 0.01 -0.19 -0.55 8.40 7.61 3ha9A1 ALA 106 HA -0.04 0.15 0.36 -0.75 4.34 4.06 3ha9A1 ALA 106 HB3 0.02 -0.04 0.01 -0.04 1.41 1.35 3ha9A1 LEU 107 H -0.24 0.57 -0.14 -0.55 8.37 8.01 3ha9A1 LEU 107 HA -0.36 0.03 0.26 -0.75 4.35 3.53 3ha9A1 LEU 107 HB2 -0.30 0.06 -0.01 -0.04 1.64 1.35 3ha9A1 LEU 107 HB3 -0.38 -0.02 -0.34 -0.04 1.64 0.85 3ha9A1 LEU 107 HG -0.66 0.21 -0.13 -0.04 1.64 1.02 3ha9A1 LEU 107 HD13 -0.82 0.03 -0.27 -0.04 0.93 -0.17 3ha9A1 LEU 107 HD23 -1.67 -0.03 -0.12 -0.04 0.89 -0.97 3ha9A1 LYS 108 H -0.13 0.52 -0.15 -0.55 8.42 8.10 3ha9A1 LYS 108 HA -0.09 0.00 0.49 -0.75 4.32 3.97 3ha9A1 LYS 108 HB2 -0.07 0.02 0.15 -0.04 1.87 1.93 3ha9A1 LYS 108 HB3 -0.06 0.08 0.17 -0.04 1.79 1.94 3ha9A1 LYS 108 HG2 -0.04 0.03 -0.20 -0.04 1.46 1.21 3ha9A1 LYS 108 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.41 3ha9A1 LYS 108 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 3ha9A1 LYS 108 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.59 3ha9A1 LYS 108 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 3ha9A1 LYS 108 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 3ha9A1 ALA 109 H -0.08 0.46 -0.13 -0.55 8.40 8.11 3ha9A1 ALA 109 HA -0.05 0.02 0.43 -0.75 4.34 3.99 3ha9A1 ALA 109 HB3 -0.05 0.01 0.13 -0.04 1.41 1.46 3ha9A1 LEU 110 H -0.10 0.32 -0.32 -0.55 8.37 7.72 3ha9A1 LEU 110 HA -0.07 0.14 0.55 -0.75 4.35 4.22 3ha9A1 LEU 110 HB2 -0.13 -0.03 0.05 -0.04 1.64 1.49 3ha9A1 LEU 110 HB3 -0.08 -0.02 0.06 -0.04 1.64 1.56 3ha9A1 LEU 110 HG -0.07 0.01 -0.04 -0.04 1.64 1.50 3ha9A1 LEU 110 HD13 0.00 -0.04 -0.10 -0.04 0.93 0.75 3ha9A1 LEU 110 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 3ha9A1 GLY 111 H -0.09 0.32 -0.38 -0.55 8.43 7.74 3ha9A1 GLY 111 HA2 -0.06 0.02 0.30 -0.51 4.01 3.76 3ha9A1 GLY 111 HA3 -0.05 0.07 0.50 -0.51 4.01 4.02 3ha9A1 LEU 112 H -0.19 0.44 -0.09 -0.55 8.37 7.98 3ha9A1 LEU 112 HA -0.36 0.17 0.60 -0.75 4.35 4.01 3ha9A1 LEU 112 HB2 -0.46 -0.07 -0.00 -0.04 1.64 1.07 3ha9A1 LEU 112 HB3 -0.59 -0.01 0.08 -0.04 1.64 1.08 3ha9A1 LEU 112 HG -0.22 0.09 -0.27 -0.04 1.64 1.20 3ha9A1 LEU 112 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.75 3ha9A1 LEU 112 HD23 -0.62 0.02 -0.12 -0.04 0.89 0.13 3ha9A1 ASN 113 H -0.11 0.16 -0.46 -0.55 8.53 7.57 3ha9A1 ASN 113 HA -0.09 0.15 0.47 -0.75 4.76 4.54 3ha9A1 ASN 113 HB2 -0.06 0.01 0.07 -0.04 2.88 2.86 3ha9A1 ASN 113 HB3 -0.12 -0.10 -0.16 -0.04 2.79 2.37 3ha9A1 ASN 113 HD21 -0.04 0.03 0.03 -0.04 7.03 7.01 3ha9A1 ASN 113 HD22 -0.04 -0.03 0.03 -0.04 7.74 7.66 3ha9A1 LYS 114 H 0.13 0.58 -0.25 -0.55 8.42 8.32 3ha9A1 LYS 114 HA 0.05 0.20 0.82 -0.75 4.32 4.63 3ha9A1 LYS 114 HB2 0.29 -0.00 -0.11 -0.04 1.87 2.01 3ha9A1 LYS 114 HB3 0.09 -0.05 0.01 -0.04 1.79 1.80 3ha9A1 LYS 114 HG2 0.06 -0.06 -0.54 -0.04 1.46 0.87 3ha9A1 LYS 114 HG3 0.10 0.04 -0.09 -0.04 1.46 1.46 3ha9A1 LYS 114 HD2 0.04 -0.05 0.01 -0.04 1.69 1.64 3ha9A1 LYS 114 HD3 0.02 0.21 -0.08 -0.04 1.68 1.79 3ha9A1 LYS 114 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 3ha9A1 LYS 114 HE3 0.03 0.01 -0.04 -0.04 2.99 2.94 3ha9A1 PRO 115 HA 0.01 0.15 0.36 -0.51 4.44 4.45 3ha9A1 PRO 115 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.23 3ha9A1 PRO 115 HB3 -0.01 0.03 0.09 -0.04 2.02 2.08 3ha9A1 PRO 115 HG2 -0.00 0.03 0.07 -0.04 2.03 2.09 3ha9A1 PRO 115 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 3ha9A1 PRO 115 HD2 0.02 0.08 0.18 -0.04 3.68 3.92 3ha9A1 PRO 115 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 3ha9A1 GLY 116 H -0.02 0.04 -0.38 -0.55 8.43 7.53 3ha9A1 GLY 116 HA2 -0.16 0.05 0.42 -0.51 4.01 3.81 3ha9A1 GLY 116 HA3 -0.28 -0.03 0.24 -0.51 4.01 3.43 3ha9A1 TYR 117 H 0.08 0.47 -0.36 -0.55 8.29 7.94 3ha9A1 TYR 117 HA -0.08 0.12 0.88 -0.75 4.56 4.73 3ha9A1 TYR 117 HB2 0.13 0.19 0.10 -0.04 3.06 3.44 3ha9A1 TYR 117 HB3 0.46 -0.03 0.07 -0.04 2.98 3.43 3ha9A1 TYR 117 HD2 0.15 -0.04 -0.03 -0.04 7.15 7.19 3ha9A1 TYR 117 HE2 0.11 -0.02 -0.05 -0.04 6.85 6.86 3ha9A1 PRO 118 HA -0.16 0.08 0.43 -0.51 4.44 4.29 3ha9A1 PRO 118 HB2 -0.90 -0.02 -0.00 -0.04 2.28 1.32 3ha9A1 PRO 118 HB3 -0.65 -0.01 0.09 -0.04 2.02 1.40 3ha9A1 PRO 118 HG2 -3.22 -0.06 0.05 -0.04 2.03 -1.25 3ha9A1 PRO 118 HG3 -0.90 0.06 0.05 -0.04 2.03 1.20 3ha9A1 PRO 118 HD2 -0.65 0.03 0.17 -0.04 3.68 3.20 3ha9A1 PRO 118 HD3 -0.52 0.17 0.19 -0.04 3.65 3.45 3ha9A1 PRO 119 HA 0.07 0.11 0.43 -0.51 4.44 4.54 3ha9A1 PRO 119 HB2 0.06 0.07 -0.03 -0.04 2.28 2.34 3ha9A1 PRO 119 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 3ha9A1 PRO 119 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 3ha9A1 PRO 119 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 3ha9A1 PRO 119 HD2 -0.04 0.02 0.14 -0.04 3.68 3.76 3ha9A1 PRO 119 HD3 -0.05 0.15 0.20 -0.04 3.65 3.91 3ha9A1 PRO 120 HA 0.09 0.08 0.34 -0.51 4.44 4.44 3ha9A1 PRO 120 HB2 0.03 0.02 -0.06 -0.04 2.28 2.23 3ha9A1 PRO 120 HB3 -0.04 -0.17 0.07 -0.04 2.02 1.83 3ha9A1 PRO 120 HG2 -0.03 0.00 0.05 -0.04 2.03 2.01 3ha9A1 PRO 120 HG3 -0.12 0.01 -0.09 -0.04 2.03 1.80 3ha9A1 PRO 120 HD2 0.02 0.09 0.14 -0.04 3.68 3.89 3ha9A1 PRO 120 HD3 -0.02 0.18 0.13 -0.04 3.65 3.90 3ha9A1 ASP 121 H 0.39 0.46 0.32 -0.55 8.40 9.02 3ha9A1 ASP 121 HA 0.19 0.05 0.63 -0.75 4.63 4.75 3ha9A1 ASP 121 HB2 0.13 0.06 0.18 -0.04 2.71 3.04 3ha9A1 ASP 121 HB3 0.11 0.03 -0.04 -0.04 2.70 2.76 3ha9A1 THR 122 H 0.12 0.09 0.20 -0.55 8.28 8.14 3ha9A1 THR 122 HA 0.08 0.24 0.71 -0.75 4.39 4.67 3ha9A1 THR 122 HB 0.07 0.03 0.16 -0.04 4.32 4.54 3ha9A1 THR 122 HG23 0.06 0.06 0.05 -0.04 1.22 1.35 3ha9A1 PRO 123 HA 0.24 0.06 0.50 -0.51 4.44 4.73 3ha9A1 PRO 123 HB2 0.08 0.03 0.06 -0.04 2.28 2.41 3ha9A1 PRO 123 HB3 0.11 0.09 0.10 -0.04 2.02 2.29 3ha9A1 PRO 123 HG2 0.07 0.10 0.11 -0.04 2.03 2.27 3ha9A1 PRO 123 HG3 0.10 0.07 0.11 -0.04 2.03 2.27 3ha9A1 PRO 123 HD2 0.07 0.10 0.25 -0.04 3.68 4.07 3ha9A1 PRO 123 HD3 0.08 0.22 0.21 -0.04 3.65 4.12 3ha9A1 GLU 124 H 0.09 0.15 -0.19 -0.55 8.60 8.10 3ha9A1 GLU 124 HA 0.06 0.12 0.42 -0.75 4.29 4.13 3ha9A1 GLU 124 HB2 0.05 0.06 0.08 -0.04 2.09 2.23 3ha9A1 GLU 124 HB3 0.07 -0.04 0.06 -0.04 1.99 2.03 3ha9A1 GLU 124 HG2 0.06 0.00 -0.30 -0.04 2.34 2.06 3ha9A1 GLU 124 HG3 0.04 0.03 0.00 -0.04 2.34 2.37 3ha9A1 MET 125 H 0.12 0.09 -0.20 -0.55 8.47 7.93 3ha9A1 MET 125 HA 0.13 0.11 0.46 -0.75 4.52 4.47 3ha9A1 MET 125 HB2 0.15 0.04 0.17 -0.04 2.15 2.47 3ha9A1 MET 125 HB3 0.15 0.01 0.00 -0.04 2.03 2.16 3ha9A1 MET 125 HG2 0.11 0.08 0.04 -0.04 2.63 2.82 3ha9A1 MET 125 HG3 0.10 -0.06 0.07 -0.04 2.56 2.62 3ha9A1 MET 125 HE3 0.13 0.01 -0.01 -0.04 2.10 2.19 3ha9A1 PHE 126 H 0.28 0.43 -0.21 -0.55 8.34 8.29 3ha9A1 PHE 126 HA 0.08 -0.02 0.44 -0.75 4.62 4.37 3ha9A1 PHE 126 HB2 0.04 -0.02 0.05 -0.04 3.15 3.18 3ha9A1 PHE 126 HB3 0.06 0.15 0.17 -0.04 3.06 3.39 3ha9A1 PHE 126 HD2 0.05 -0.02 -0.01 -0.04 7.28 7.26 3ha9A1 PHE 126 HE2 0.03 -0.02 -0.19 -0.04 7.38 7.16 3ha9A1 PHE 126 HZ 0.02 0.19 -0.06 -0.04 7.32 7.43 3ha9A1 ARG 127 H 0.10 0.63 -0.05 -0.55 8.46 8.59 3ha9A1 ARG 127 HA -0.16 0.02 0.37 -0.75 4.34 3.82 3ha9A1 ARG 127 HB2 0.02 0.08 0.16 -0.04 1.90 2.12 3ha9A1 ARG 127 HB3 -0.03 0.00 -0.02 -0.04 1.80 1.71 3ha9A1 ARG 127 HG2 -0.12 -0.02 0.02 -0.04 1.67 1.51 3ha9A1 ARG 127 HG3 -0.04 0.10 0.06 -0.04 1.67 1.75 3ha9A1 ARG 127 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.11 3ha9A1 ARG 127 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.15 3ha9A1 LYS 128 H 0.10 0.50 -0.23 -0.55 8.42 8.22 3ha9A1 LYS 128 HA 0.00 0.04 0.38 -0.75 4.32 3.99 3ha9A1 LYS 128 HB2 0.05 0.03 0.11 -0.04 1.87 2.02 3ha9A1 LYS 128 HB3 0.12 0.06 0.14 -0.04 1.79 2.07 3ha9A1 LYS 128 HG2 0.05 -0.02 -0.02 -0.04 1.46 1.43 3ha9A1 LYS 128 HG3 0.04 0.01 -0.16 -0.04 1.46 1.30 3ha9A1 LYS 128 HD2 -0.04 -0.02 0.06 -0.04 1.69 1.65 3ha9A1 LYS 128 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 3ha9A1 LYS 128 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 3ha9A1 LYS 128 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.92 3ha9A1 PHE 129 H 0.30 0.48 -0.17 -0.55 8.34 8.40 3ha9A1 PHE 129 HA 0.17 0.05 0.47 -0.75 4.62 4.56 3ha9A1 PHE 129 HB2 0.19 0.03 0.17 -0.04 3.15 3.49 3ha9A1 PHE 129 HB3 0.23 0.07 0.19 -0.04 3.06 3.52 3ha9A1 PHE 129 HD2 0.28 0.05 -0.09 -0.04 7.28 7.48 3ha9A1 PHE 129 HE2 0.29 -0.01 -0.13 -0.04 7.38 7.49 3ha9A1 PHE 129 HZ 0.34 0.02 -0.48 -0.04 7.32 7.15 3ha9A1 ILE 130 H 0.25 0.51 -0.12 -0.55 8.25 8.34 3ha9A1 ILE 130 HA 0.14 -0.04 0.40 -0.75 4.18 3.92 3ha9A1 ILE 130 HB -0.03 0.10 0.07 -0.04 1.89 1.99 3ha9A1 ILE 130 HG12 0.38 0.12 0.03 -0.04 1.49 1.98 3ha9A1 ILE 130 HG13 -0.01 -0.04 -0.05 -0.04 1.21 1.07 3ha9A1 ILE 130 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 3ha9A1 ILE 130 HD13 0.79 -0.02 -0.07 -0.04 0.88 1.53 3ha9A1 ALA 131 H -0.05 0.57 -0.17 -0.55 8.40 8.20 3ha9A1 ALA 131 HA -0.14 0.03 0.33 -0.75 4.34 3.81 3ha9A1 ALA 131 HB3 -0.09 -0.01 0.05 -0.04 1.41 1.32 3ha9A1 ASN 132 H -0.24 0.46 -0.21 -0.55 8.53 8.00 3ha9A1 ASN 132 HA -0.35 0.03 0.46 -0.75 4.76 4.15 3ha9A1 ASN 132 HB2 -0.68 0.08 0.20 -0.04 2.88 2.44 3ha9A1 ASN 132 HB3 -1.55 -0.06 -0.04 -0.04 2.79 1.10 3ha9A1 ASN 132 HD21 -0.10 -0.08 -0.02 -0.04 7.03 6.79 3ha9A1 ASN 132 HD22 -0.15 -0.03 -0.04 -0.04 7.74 7.47 3ha9A1 TYR 133 H -0.33 0.31 -0.08 -0.55 8.29 7.64 3ha9A1 TYR 133 HA -0.15 0.21 0.99 -0.75 4.56 4.86 3ha9A1 TYR 133 HB2 -0.61 -0.00 0.01 -0.04 3.06 2.41 3ha9A1 TYR 133 HB3 -0.17 -0.04 0.09 -0.04 2.98 2.82 3ha9A1 TYR 133 HD2 -0.60 0.05 0.01 -0.04 7.15 6.57 3ha9A1 TYR 133 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.78 3ha9A1 GLY 134 H -0.17 0.31 0.05 -0.55 8.43 8.07 3ha9A1 GLY 134 HA2 -0.24 0.13 0.67 -0.51 4.01 4.06 3ha9A1 GLY 134 HA3 -0.27 -0.15 0.38 -0.51 4.01 3.47 3ha9A1 ASP 135 H -1.90 0.10 0.15 -0.55 8.40 6.20 3ha9A1 ASP 135 HA -0.55 0.32 0.93 -0.75 4.63 4.57 3ha9A1 ASP 135 HB2 -0.84 0.05 -0.13 -0.04 2.71 1.76 3ha9A1 ASP 135 HB3 -2.06 -0.09 0.04 -0.04 2.70 0.54 3ha9A1 PRO 136 HA -0.16 0.11 0.37 -0.51 4.44 4.25 3ha9A1 PRO 136 HB2 -0.09 0.03 -0.02 -0.04 2.28 2.17 3ha9A1 PRO 136 HB3 -0.11 0.03 0.09 -0.04 2.02 1.99 3ha9A1 PRO 136 HG2 -0.13 0.02 0.10 -0.04 2.03 1.97 3ha9A1 PRO 136 HG3 -0.13 0.07 0.08 -0.04 2.03 2.01 3ha9A1 PRO 136 HD2 -0.27 0.12 0.26 -0.04 3.68 3.75 3ha9A1 PRO 136 HD3 -0.25 0.27 0.12 -0.04 3.65 3.75 3ha9A1 SER 137 H -0.17 0.08 -0.20 -0.55 8.46 7.61 3ha9A1 SER 137 HA 0.03 0.12 0.53 -0.75 4.49 4.41 3ha9A1 SER 137 HB2 0.08 0.02 0.11 -0.04 3.95 4.11 3ha9A1 SER 137 HB3 0.01 -0.01 0.07 -0.04 3.93 3.95 3ha9A1 TRP 138 H 0.01 0.25 -0.37 -0.55 7.97 7.31 3ha9A1 TRP 138 HA 0.04 0.06 0.43 -0.75 4.62 4.40 3ha9A1 TRP 138 HB2 0.06 0.05 0.03 -0.04 3.23 3.32 3ha9A1 TRP 138 HB3 0.09 0.03 -0.03 -0.04 3.23 3.28 3ha9A1 TRP 138 HD1 0.03 0.00 -0.12 -0.04 7.22 7.10 3ha9A1 TRP 138 HE1 0.01 0.08 -0.06 -0.04 10.20 10.20 3ha9A1 TRP 138 HE3 0.24 0.02 -0.01 -0.04 7.59 7.79 3ha9A1 TRP 138 HZ2 -0.03 0.04 -0.44 -0.04 7.44 6.97 3ha9A1 TRP 138 HZ3 0.47 -0.00 -0.01 -0.04 7.13 7.55 3ha9A1 TRP 138 HH2 -0.02 0.13 0.03 -0.04 7.19 7.30 3ha9A1 ILE 139 H 0.18 0.35 0.33 -0.55 8.25 8.57 3ha9A1 ILE 139 HA 0.11 0.09 0.70 -0.75 4.18 4.32 3ha9A1 ILE 139 HB 0.08 -0.04 0.15 -0.04 1.89 2.04 3ha9A1 ILE 139 HG12 0.08 0.03 0.03 -0.04 1.49 1.59 3ha9A1 ILE 139 HG13 0.10 0.07 0.09 -0.04 1.21 1.43 3ha9A1 ILE 139 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.81 3ha9A1 ILE 139 HD13 0.06 -0.01 -0.05 -0.04 0.88 0.84 3ha9A1 MET 140 H 0.08 0.15 0.22 -0.55 8.47 8.37 3ha9A1 MET 140 HA 0.21 0.28 1.01 -0.75 4.52 5.26 3ha9A1 MET 140 HB2 -0.07 -0.05 0.15 -0.04 2.15 2.14 3ha9A1 MET 140 HB3 -0.28 -0.04 0.00 -0.04 2.03 1.67 3ha9A1 MET 140 HG2 -0.26 -0.01 -0.05 -0.04 2.63 2.26 3ha9A1 MET 140 HG3 0.02 0.14 -0.26 -0.04 2.56 2.42 3ha9A1 MET 140 HE3 -0.08 0.03 -0.01 -0.04 2.10 2.00 3ha9A1 VAL 141 H 0.35 0.78 0.39 -0.55 8.24 9.21 3ha9A1 VAL 141 HA 0.15 0.10 0.95 -0.75 4.13 4.58 3ha9A1 VAL 141 HB 0.05 0.04 -0.08 -0.04 2.12 2.08 3ha9A1 VAL 141 HG13 0.06 0.04 -0.23 -0.04 0.97 0.79 3ha9A1 VAL 141 HG23 0.08 -0.02 -0.45 -0.04 0.95 0.53 3ha9A1 MET 142 H 0.12 0.37 0.14 -0.55 8.47 8.54 3ha9A1 MET 142 HA -0.04 0.30 0.99 -0.75 4.52 5.01 3ha9A1 MET 142 HB2 0.08 0.01 0.10 -0.04 2.15 2.30 3ha9A1 MET 142 HB3 0.02 0.02 0.07 -0.04 2.03 2.11 3ha9A1 MET 142 HG2 0.01 0.02 -0.01 -0.04 2.63 2.60 3ha9A1 MET 142 HG3 0.27 -0.05 -0.12 -0.04 2.56 2.62 3ha9A1 MET 142 HE3 -0.03 0.03 -0.16 -0.04 2.10 1.89 3ha9A1 ASP 143 H 0.04 0.54 0.18 -0.55 8.40 8.61 3ha9A1 ASP 143 HA 0.08 0.18 0.91 -0.75 4.63 5.04 3ha9A1 ASP 143 HB2 0.12 0.12 -0.11 -0.04 2.71 2.79 3ha9A1 ASP 143 HB3 0.20 0.04 0.01 -0.04 2.70 2.92 3ha9A1 ASP 144 H 0.06 0.18 0.18 -0.55 8.40 8.27 3ha9A1 ASP 144 HA 0.02 0.10 0.71 -0.75 4.63 4.71 3ha9A1 ASP 144 HB2 0.01 0.05 0.16 -0.04 2.71 2.88 3ha9A1 ASP 144 HB3 0.02 0.08 0.06 -0.04 2.70 2.82 3ha9A1 GLY 145 H 0.06 0.01 -0.32 -0.55 8.43 7.64 3ha9A1 GLY 145 HA2 -0.01 0.06 0.34 -0.51 4.01 3.88 3ha9A1 GLY 145 HA3 -0.02 0.35 0.78 -0.51 4.01 4.61 3ha9A1 SER 146 H 0.02 0.05 -0.25 -0.55 8.46 7.73 3ha9A1 SER 146 HA -0.01 0.20 0.44 -0.75 4.49 4.37 3ha9A1 SER 146 HB2 0.06 -0.12 0.10 -0.04 3.95 3.94 3ha9A1 SER 146 HB3 0.04 0.14 0.00 -0.04 3.93 4.07 3ha9A1 LEU 147 H 0.09 -0.06 -0.10 -0.55 8.37 7.75 3ha9A1 LEU 147 HA 0.16 0.23 0.47 -0.75 4.35 4.46 3ha9A1 LEU 147 HB2 0.31 -0.11 -0.00 -0.04 1.64 1.79 3ha9A1 LEU 147 HB3 0.51 0.10 -0.05 -0.04 1.64 2.16 3ha9A1 LEU 147 HG 0.16 -0.11 0.01 -0.04 1.64 1.67 3ha9A1 LEU 147 HD13 0.12 -0.00 -0.04 -0.04 0.93 0.97 3ha9A1 LEU 147 HD23 0.28 0.10 -0.02 -0.04 0.89 1.21 3ha9A1 VAL 148 H -0.02 -0.11 -0.30 -0.55 8.24 7.25 3ha9A1 VAL 148 HA -0.56 0.05 0.40 -0.75 4.13 3.27 3ha9A1 VAL 148 HB -0.19 0.06 0.09 -0.04 2.12 2.04 3ha9A1 VAL 148 HG13 -0.36 0.04 -0.15 -0.04 0.97 0.46 3ha9A1 VAL 148 HG23 -0.71 -0.02 -0.02 -0.04 0.95 0.16 3ha9A1 GLU 149 H -0.11 0.42 -0.25 -0.55 8.60 8.11 3ha9A1 GLU 149 HA -0.15 0.07 0.44 -0.75 4.29 3.90 3ha9A1 GLU 149 HB2 -0.09 -0.00 0.08 -0.04 2.09 2.05 3ha9A1 GLU 149 HB3 -0.07 0.07 0.15 -0.04 1.99 2.10 3ha9A1 GLU 149 HG2 -0.09 0.05 -0.22 -0.04 2.34 2.04 3ha9A1 GLU 149 HG3 -0.09 -0.01 0.01 -0.04 2.34 2.21 3ha9A1 LYS 150 H -0.10 0.39 -0.09 -0.55 8.42 8.06 3ha9A1 LYS 150 HA -0.21 0.06 0.35 -0.75 4.32 3.77 3ha9A1 LYS 150 HB2 -0.12 0.04 0.15 -0.04 1.87 1.90 3ha9A1 LYS 150 HB3 -0.17 -0.07 0.16 -0.04 1.79 1.67 3ha9A1 LYS 150 HG2 -0.50 -0.08 -0.06 -0.04 1.46 0.79 3ha9A1 LYS 150 HG3 -0.90 0.03 -0.16 -0.04 1.46 0.39 3ha9A1 LYS 150 HD2 -0.20 -0.02 0.05 -0.04 1.69 1.48 3ha9A1 LYS 150 HD3 -0.10 -0.07 0.02 -0.04 1.68 1.49 3ha9A1 LYS 150 HE2 0.00 -0.09 -0.22 -0.04 2.99 2.64 3ha9A1 LYS 150 HE3 -0.16 0.05 -0.02 -0.04 2.99 2.82 3ha9A1 PHE 151 H -0.10 0.48 -0.24 -0.55 8.34 7.92 3ha9A1 PHE 151 HA -0.12 0.20 0.63 -0.75 4.62 4.58 3ha9A1 PHE 151 HB2 -0.40 0.03 0.02 -0.04 3.15 2.75 3ha9A1 PHE 151 HB3 -0.14 -0.06 0.07 -0.04 3.06 2.89 3ha9A1 PHE 151 HD2 -0.02 0.02 -0.01 -0.04 7.28 7.23 3ha9A1 PHE 151 HE2 -0.36 -0.02 -0.07 -0.04 7.38 6.89 3ha9A1 PHE 151 HZ -1.16 -0.01 -0.08 -0.04 7.32 6.03 3ha9A1 ASN 152 H -0.20 0.35 -0.50 -0.55 8.53 7.63 3ha9A1 ASN 152 HA -0.20 0.04 0.28 -0.75 4.76 4.12 3ha9A1 ASN 152 HB2 -0.09 0.08 -0.14 -0.04 2.88 2.69 3ha9A1 ASN 152 HB3 -0.12 -0.07 0.10 -0.04 2.79 2.66 3ha9A1 ASN 152 HD21 -0.09 0.01 -0.04 -0.04 7.03 6.88 3ha9A1 ASN 152 HD22 -0.06 -0.04 -0.11 -0.04 7.74 7.49 3ha9A1 VAL 153 H -0.47 0.43 -0.07 -0.55 8.24 7.59 3ha9A1 VAL 153 HA -1.48 0.01 0.21 -0.75 4.13 2.12 3ha9A1 VAL 153 HB -0.75 -0.03 0.10 -0.04 2.12 1.39 3ha9A1 VAL 153 HG13 -0.67 -0.06 -0.11 -0.04 0.97 0.09 3ha9A1 VAL 153 HG23 -1.40 -0.00 -0.13 -0.04 0.95 -0.62 3ha9A1 ARG 154 H -1.28 0.04 0.15 -0.55 8.46 6.82 3ha9A1 ARG 154 HA -0.20 0.23 0.52 -0.75 4.34 4.14 3ha9A1 ARG 154 HB2 0.05 -0.11 0.06 -0.04 1.90 1.85 3ha9A1 ARG 154 HB3 -0.01 -0.02 0.12 -0.04 1.80 1.85 3ha9A1 ARG 154 HG2 -0.13 0.06 -0.07 -0.04 1.67 1.48 3ha9A1 ARG 154 HG3 -0.23 0.20 0.07 -0.04 1.67 1.67 3ha9A1 ARG 154 HD2 0.04 0.06 0.03 -0.04 3.22 3.30 3ha9A1 ARG 154 HD3 0.11 -0.11 0.04 -0.04 3.22 3.22 3ha9A1 SER 155 H -0.14 0.20 -0.05 -0.55 8.46 7.92 3ha9A1 SER 155 HA 0.10 0.19 0.52 -0.75 4.49 4.55 3ha9A1 SER 155 HB2 0.11 -0.04 0.10 -0.04 3.95 4.08 3ha9A1 SER 155 HB3 0.12 0.18 -0.31 -0.04 3.93 3.88 3ha9A1 ILE 156 H 0.08 0.20 0.07 -0.55 8.25 8.05 3ha9A1 ILE 156 HA 0.32 0.19 0.62 -0.75 4.18 4.56 3ha9A1 ILE 156 HB -0.56 -0.09 0.11 -0.04 1.89 1.31 3ha9A1 ILE 156 HG12 -0.14 0.03 0.06 -0.04 1.49 1.40 3ha9A1 ILE 156 HG13 -0.28 -0.03 -0.14 -0.04 1.21 0.73 3ha9A1 ILE 156 HG23 -0.11 0.03 -0.08 -0.04 0.93 0.73 3ha9A1 ILE 156 HD13 -0.97 0.01 0.01 -0.04 0.88 -0.12 3ha9A1 ASP 157 H 0.18 0.04 -0.53 -0.55 8.40 7.54 3ha9A1 ASP 157 HA 0.30 0.23 0.57 -0.75 4.63 4.98 3ha9A1 ASP 157 HB2 0.10 -0.03 -0.11 -0.04 2.71 2.62 3ha9A1 ASP 157 HB3 0.15 -0.04 0.13 -0.04 2.70 2.91 3ha9A1 TYR 158 H 0.45 0.70 0.17 -0.55 8.29 9.06 3ha9A1 TYR 158 HA 0.18 0.17 0.94 -0.75 4.56 5.10 3ha9A1 TYR 158 HB2 0.09 -0.11 -0.17 -0.04 3.06 2.82 3ha9A1 TYR 158 HB3 0.13 0.02 0.05 -0.04 2.98 3.14 3ha9A1 TYR 158 HD2 -0.02 -0.04 -0.26 -0.04 7.15 6.78 3ha9A1 TYR 158 HE2 -0.08 0.08 -0.10 -0.04 6.85 6.70 3ha9A1 ILE 159 H -0.37 0.63 0.32 -0.55 8.25 8.28 3ha9A1 ILE 159 HA 0.18 0.28 0.95 -0.75 4.18 4.84 3ha9A1 ILE 159 HB 0.08 0.05 0.11 -0.04 1.89 2.09 3ha9A1 ILE 159 HG12 0.09 -0.11 -0.35 -0.04 1.49 1.07 3ha9A1 ILE 159 HG13 -0.12 0.01 -0.11 -0.04 1.21 0.95 3ha9A1 ILE 159 HG23 0.02 -0.01 -0.26 -0.04 0.93 0.64 3ha9A1 ILE 159 HD13 -0.23 0.02 -0.13 -0.04 0.88 0.49 3ha9A1 VAL 160 H 0.08 0.69 0.36 -0.55 8.24 8.82 3ha9A1 VAL 160 HA -0.03 0.27 0.90 -0.75 4.13 4.52 3ha9A1 VAL 160 HB -0.13 -0.11 0.19 -0.04 2.12 2.03 3ha9A1 VAL 160 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.80 3ha9A1 VAL 160 HG23 0.13 -0.01 -0.06 -0.04 0.95 0.98 3ha9A1 ILE 161 H 0.05 0.76 0.29 -0.55 8.25 8.80 3ha9A1 ILE 161 HA -0.01 0.30 1.16 -0.75 4.18 4.87 3ha9A1 ILE 161 HB 0.06 -0.10 0.07 -0.04 1.89 1.88 3ha9A1 ILE 161 HG12 -0.05 0.03 -0.14 -0.04 1.49 1.29 3ha9A1 ILE 161 HG13 0.05 -0.07 -0.28 -0.04 1.21 0.86 3ha9A1 ILE 161 HG23 -0.03 0.01 -0.19 -0.04 0.93 0.68 3ha9A1 ILE 161 HD13 -0.10 -0.00 -0.13 -0.04 0.88 0.60 3ha9A1 MET 162 H 0.01 0.70 0.38 -0.55 8.47 9.01 3ha9A1 MET 162 HA 0.04 0.28 1.04 -0.75 4.52 5.13 3ha9A1 MET 162 HB2 0.07 -0.05 0.03 -0.04 2.15 2.16 3ha9A1 MET 162 HB3 0.10 0.13 -0.03 -0.04 2.03 2.19 3ha9A1 MET 162 HG2 0.11 0.11 -0.36 -0.04 2.63 2.45 3ha9A1 MET 162 HG3 0.07 -0.08 -0.33 -0.04 2.56 2.18 3ha9A1 MET 162 HE3 0.32 -0.01 -0.08 -0.04 2.10 2.29 3ha9A1 ASP 163 H 0.04 0.37 0.22 -0.55 8.40 8.47 3ha9A1 ASP 163 HA 0.02 0.35 0.99 -0.75 4.63 5.23 3ha9A1 ASP 163 HB2 0.01 0.03 0.25 -0.04 2.71 2.96 3ha9A1 ASP 163 HB3 0.01 0.06 0.10 -0.04 2.70 2.83 3ha9A1 LYS 164 H 0.02 0.27 0.20 -0.55 8.42 8.36 3ha9A1 LYS 164 HA 0.04 0.13 0.39 -0.75 4.32 4.13 3ha9A1 LYS 164 HB2 0.02 -0.02 0.15 -0.04 1.87 1.98 3ha9A1 LYS 164 HB3 0.02 -0.00 0.08 -0.04 1.79 1.84 3ha9A1 LYS 164 HG2 0.02 0.04 -0.05 -0.04 1.46 1.43 3ha9A1 LYS 164 HG3 0.02 0.10 0.05 -0.04 1.46 1.59 3ha9A1 LYS 164 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.57 3ha9A1 LYS 164 HD3 0.03 -0.12 -0.10 -0.04 1.68 1.45 3ha9A1 LYS 164 HE2 0.02 0.02 -0.07 -0.04 2.99 2.92 3ha9A1 LYS 164 HE3 0.02 -0.11 -0.29 -0.04 2.99 2.58 3ha9A1 SER 165 H 0.03 0.03 -0.24 -0.55 8.46 7.73 3ha9A1 SER 165 HA 0.03 0.19 0.64 -0.75 4.49 4.59 3ha9A1 SER 165 HB2 0.03 -0.07 0.03 -0.04 3.95 3.89 3ha9A1 SER 165 HB3 0.02 0.05 0.12 -0.04 3.93 4.08 3ha9A1 SER 166 H 0.06 0.39 -0.54 -0.55 8.46 7.83 3ha9A1 SER 166 HA 0.13 0.09 0.21 -0.75 4.49 4.16 3ha9A1 SER 166 HB2 0.08 0.21 0.09 -0.04 3.95 4.29 3ha9A1 SER 166 HB3 0.15 -0.02 0.15 -0.04 3.93 4.18 3ha9A1 ASN 167 H 0.05 -0.08 -0.40 -0.55 8.53 7.55 3ha9A1 ASN 167 HA 0.05 0.14 0.62 -0.75 4.76 4.81 3ha9A1 ASN 167 HB2 0.03 -0.13 0.02 -0.04 2.88 2.76 3ha9A1 ASN 167 HB3 0.03 0.10 -0.09 -0.04 2.79 2.78 3ha9A1 ASN 167 HD21 0.02 0.04 -0.03 -0.04 7.03 7.02 3ha9A1 ASN 167 HD22 0.02 -0.08 -0.02 -0.04 7.74 7.62 3ha9A1 VAL 168 H 0.04 0.17 0.15 -0.55 8.24 8.05 3ha9A1 VAL 168 HA 0.05 0.20 0.87 -0.75 4.13 4.49 3ha9A1 VAL 168 HB 0.04 -0.02 0.13 -0.04 2.12 2.22 3ha9A1 VAL 168 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.75 3ha9A1 VAL 168 HG23 0.10 0.03 -0.03 -0.04 0.95 1.01 3ha9A1 LEU 169 H 0.04 0.71 0.34 -0.55 8.37 8.91 3ha9A1 LEU 169 HA 0.03 0.11 0.57 -0.75 4.35 4.31 3ha9A1 LEU 169 HB2 0.02 0.03 -0.09 -0.04 1.64 1.57 3ha9A1 LEU 169 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.52 3ha9A1 LEU 169 HG 0.00 0.03 -0.09 -0.04 1.64 1.55 3ha9A1 LEU 169 HD13 0.02 0.02 -0.29 -0.04 0.93 0.64 3ha9A1 LEU 169 HD23 -0.01 -0.01 -0.22 -0.04 0.89 0.61 3ha9A1 TYR 170 H 0.07 0.34 0.15 -0.55 8.29 8.30 3ha9A1 TYR 170 HA -0.03 0.10 0.33 -0.75 4.56 4.20 3ha9A1 TYR 170 HB2 -0.05 0.17 0.01 -0.04 3.06 3.15 3ha9A1 TYR 170 HB3 -0.07 -0.11 -0.09 -0.04 2.98 2.68 3ha9A1 TYR 170 HD2 -0.08 0.00 -0.18 -0.04 7.15 6.85 3ha9A1 TYR 170 HE2 -0.11 0.02 -0.08 -0.04 6.85 6.64 3ha9A1 ALA 171 H -0.65 0.28 0.12 -0.55 8.40 7.60 3ha9A1 ALA 171 HA -0.39 0.37 0.60 -0.75 4.34 4.17 3ha9A1 ALA 171 HB3 -0.07 0.01 0.14 -0.04 1.41 1.46 3ha9A1 GLY 172 H -0.79 0.56 0.32 -0.55 8.43 7.98 3ha9A1 GLY 172 HA2 -0.24 0.07 0.46 -0.51 4.01 3.80 3ha9A1 GLY 172 HA3 -0.33 0.09 0.38 -0.51 4.01 3.63 3ha9A1 THR 173 H 0.09 0.17 0.15 -0.55 8.28 8.15 3ha9A1 THR 173 HA 0.17 0.09 0.78 -0.75 4.39 4.67 3ha9A1 THR 173 HB 0.14 0.03 0.10 -0.04 4.32 4.55 3ha9A1 THR 173 HG23 0.14 0.02 -0.07 -0.04 1.22 1.26 3ha9A1 THR 174 H 0.14 0.55 0.33 -0.55 8.28 8.75 3ha9A1 THR 174 HA 0.08 0.02 0.34 -0.75 4.39 4.09 3ha9A1 THR 174 HB 0.09 -0.01 0.08 -0.04 4.32 4.44 3ha9A1 THR 174 HG23 0.12 -0.01 0.05 -0.04 1.22 1.33 3ha9A1 PRO 175 HA -0.01 0.08 0.59 -0.51 4.44 4.59 3ha9A1 PRO 175 HB2 -0.37 0.01 -0.11 -0.04 2.28 1.77 3ha9A1 PRO 175 HB3 -0.48 0.04 -0.05 -0.04 2.02 1.49 3ha9A1 PRO 175 HG2 -0.17 -0.01 -0.07 -0.04 2.03 1.75 3ha9A1 PRO 175 HG3 -0.14 0.04 -0.09 -0.04 2.03 1.80 3ha9A1 PRO 175 HD2 0.02 -0.00 0.04 -0.04 3.68 3.69 3ha9A1 PRO 175 HD3 0.12 0.23 -0.38 -0.04 3.65 3.59 3ha9A1 SER 176 H -0.05 0.08 0.15 -0.55 8.46 8.10 3ha9A1 SER 176 HA 0.05 0.21 0.55 -0.75 4.49 4.55 3ha9A1 SER 176 HB2 0.02 -0.03 0.16 -0.04 3.95 4.06 3ha9A1 SER 176 HB3 0.01 0.16 0.13 -0.04 3.93 4.19 3ha9A1 LEU 177 H 0.05 0.21 0.14 -0.55 8.37 8.22 3ha9A1 LEU 177 HA -0.07 0.13 0.42 -0.75 4.35 4.07 3ha9A1 LEU 177 HB2 0.01 0.07 0.12 -0.04 1.64 1.79 3ha9A1 LEU 177 HB3 0.02 -0.03 0.11 -0.04 1.64 1.70 3ha9A1 LEU 177 HG -0.01 -0.01 -0.21 -0.04 1.64 1.37 3ha9A1 LEU 177 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.87 3ha9A1 LEU 177 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 3ha9A1 GLY 178 H -0.01 0.10 -0.12 -0.55 8.43 7.86 3ha9A1 GLY 178 HA2 -0.02 0.11 0.38 -0.51 4.01 3.97 3ha9A1 GLY 178 HA3 -0.02 0.09 0.24 -0.51 4.01 3.80 3ha9A1 GLU 179 H -0.08 0.05 -0.37 -0.55 8.60 7.66 3ha9A1 GLU 179 HA -0.09 0.08 0.38 -0.75 4.29 3.90 3ha9A1 GLU 179 HB2 -0.23 0.10 0.06 -0.04 2.09 1.98 3ha9A1 GLU 179 HB3 -0.27 0.07 -0.01 -0.04 1.99 1.73 3ha9A1 GLU 179 HG2 -0.05 0.06 0.01 -0.04 2.34 2.32 3ha9A1 GLU 179 HG3 -0.06 -0.13 0.06 -0.04 2.34 2.17 3ha9A1 LEU 180 H -0.17 0.48 -0.19 -0.55 8.37 7.94 3ha9A1 LEU 180 HA -0.24 0.04 0.31 -0.75 4.35 3.71 3ha9A1 LEU 180 HB2 -0.13 0.07 0.09 -0.04 1.64 1.63 3ha9A1 LEU 180 HB3 -0.15 -0.01 -0.07 -0.04 1.64 1.36 3ha9A1 LEU 180 HG -0.23 0.10 -0.15 -0.04 1.64 1.31 3ha9A1 LEU 180 HD13 -0.19 -0.01 -0.17 -0.04 0.93 0.51 3ha9A1 LEU 180 HD23 -0.26 -0.01 -0.13 -0.04 0.89 0.45 3ha9A1 GLU 181 H -0.07 0.66 -0.11 -0.55 8.60 8.54 3ha9A1 GLU 181 HA -0.04 0.03 0.35 -0.75 4.29 3.87 3ha9A1 GLU 181 HB2 -0.02 0.06 0.13 -0.04 2.09 2.22 3ha9A1 GLU 181 HB3 0.01 -0.01 -0.08 -0.04 1.99 1.88 3ha9A1 GLU 181 HG2 0.02 -0.00 0.01 -0.04 2.34 2.33 3ha9A1 GLU 181 HG3 0.02 -0.04 -0.06 -0.04 2.34 2.21 3ha9A1 SER 182 H -0.06 0.53 -0.19 -0.55 8.46 8.19 3ha9A1 SER 182 HA -0.03 0.00 0.36 -0.75 4.49 4.06 3ha9A1 SER 182 HB2 -0.03 0.00 0.10 -0.04 3.95 3.98 3ha9A1 SER 182 HB3 -0.06 0.00 0.16 -0.04 3.93 3.99 3ha9A1 VAL 183 H -0.10 0.49 -0.26 -0.55 8.24 7.82 3ha9A1 VAL 183 HA -0.04 0.06 0.41 -0.75 4.13 3.80 3ha9A1 VAL 183 HB -0.12 0.09 0.11 -0.04 2.12 2.15 3ha9A1 VAL 183 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.65 3ha9A1 VAL 183 HG23 -0.06 0.04 -0.01 -0.04 0.95 0.88 3ha9A1 ILE 184 H -0.15 0.58 -0.06 -0.55 8.25 8.08 3ha9A1 ILE 184 HA -0.18 -0.01 0.28 -0.75 4.18 3.51 3ha9A1 ILE 184 HB -0.37 0.07 0.08 -0.04 1.89 1.63 3ha9A1 ILE 184 HG12 -0.23 -0.04 -0.07 -0.04 1.49 1.11 3ha9A1 ILE 184 HG13 -0.17 -0.03 -0.04 -0.04 1.21 0.93 3ha9A1 ILE 184 HG23 -0.91 -0.01 -0.13 -0.04 0.93 -0.15 3ha9A1 ILE 184 HD13 -0.15 -0.01 -0.19 -0.04 0.88 0.49 3ha9A1 LYS 185 H -0.12 0.52 -0.27 -0.55 8.42 8.00 3ha9A1 LYS 185 HA -0.08 0.03 0.36 -0.75 4.32 3.88 3ha9A1 SER 186 H -0.05 0.41 -0.17 -0.55 8.46 8.11 3ha9A1 SER 186 HA -0.02 -0.01 0.39 -0.75 4.49 4.11 3ha9A1 SER 186 HB2 -0.01 -0.07 0.07 -0.04 3.95 3.89 3ha9A1 SER 186 HB3 -0.02 -0.01 0.13 -0.04 3.93 3.99 3ha9A1 VAL 187 H -0.06 0.25 -0.59 -0.55 8.24 7.29 3ha9A1 VAL 187 HA -0.02 0.16 0.67 -0.75 4.13 4.18 3ha9A1 VAL 187 HB -0.02 -0.04 -0.11 -0.04 2.12 1.91 3ha9A1 VAL 187 HG13 -0.07 0.08 -0.02 -0.04 0.97 0.92 3ha9A1 VAL 187 HG23 -0.02 -0.02 -0.00 -0.04 0.95 0.86