============================================================================= 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 -12.528 -4.855 6.502 -99.200 -91.000 PHE 24 1.000 -13.557 -4.995 0.463 -99.200 -91.000 TYR 28 0.840 -7.077 -13.321 -9.712 -99.200 -91.000 TYR 30 0.840 -6.297 -19.569 -12.941 -99.200 -91.000 PHE 43 1.000 -5.533 -6.850 0.892 -99.200 -91.000 TYR 45 0.840 -6.029 -0.431 -4.959 -99.200 -91.000 TYR 57 0.840 -3.465 13.686 5.342 -99.200 -91.000 TYR 62 0.840 1.040 4.393 -1.487 -99.200 -91.000 TYR 63 0.840 0.439 -0.073 -9.524 -99.200 -91.000 TYR 71 0.840 11.783 -16.373 -3.573 -99.200 -91.000 TRP 76 1.040 4.778 -29.259 3.294 -99.200 -91.000 TRP6 76 1.020 4.428 -31.569 3.058 -99.200 -91.000 TYR 80 0.840 11.948 -12.630 4.185 -99.200 -91.000 TYR 87 0.840 7.712 8.111 -7.845 -99.200 -91.000 PHE 90 1.000 -2.279 8.523 -6.909 -99.200 -91.000 TYR 95 0.840 0.553 24.714 -3.351 -99.200 -91.000 TYR 98 0.840 4.710 21.536 -4.769 -99.200 -91.000 TYR 105 0.840 13.325 4.169 -5.669 -99.200 -91.000 PHE 107 1.000 12.928 0.264 0.982 -99.200 -91.000 TYR 109 0.840 10.708 -5.400 0.995 -99.200 -91.000 PHE 115 1.000 2.608 -23.680 13.231 -99.200 -91.000 PHE 125 1.000 1.174 -13.597 11.517 -99.200 -91.000 TYR 127 0.840 7.615 -7.482 9.514 -99.200 -91.000 TRP 140 1.040 -0.742 -7.852 14.722 -99.200 -91.000 TRP6 140 1.020 -0.075 -6.121 16.161 -99.200 -91.000 TYR 146 0.840 -13.950 -18.686 1.107 -99.200 -91.000 PHE 148 1.000 -13.798 -27.644 -6.126 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ormA2 ALA 1 H 0.18 0.00 -0.34 -0.55 8.40 7.70 1ormA2 ALA 1 HA 0.06 -0.03 0.21 -0.75 4.34 3.83 1ormA2 ALA 1 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1ormA2 THR 2 H -0.13 0.20 0.14 -0.55 8.28 7.94 1ormA2 THR 2 HA -0.15 0.07 0.53 -0.75 4.39 4.09 1ormA2 THR 2 HB 0.01 0.20 -0.29 -0.04 4.32 4.20 1ormA2 THR 2 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 1ormA2 SER 3 H -0.10 0.32 0.25 -0.55 8.46 8.39 1ormA2 SER 3 HA 0.02 0.10 0.58 -0.75 4.49 4.44 1ormA2 SER 3 HB2 -0.05 0.30 -0.04 -0.04 3.95 4.13 1ormA2 SER 3 HB3 -0.00 -0.09 0.04 -0.04 3.93 3.83 1ormA2 THR 4 H 0.07 0.15 0.25 -0.55 8.28 8.21 1ormA2 THR 4 HA 0.03 0.12 0.52 -0.75 4.39 4.30 1ormA2 THR 4 HB 0.07 -0.01 -0.12 -0.04 4.32 4.23 1ormA2 THR 4 HG23 -0.03 0.01 0.05 -0.04 1.22 1.21 1ormA2 VAL 5 H 0.12 0.05 0.27 -0.55 8.24 8.13 1ormA2 VAL 5 HA 0.11 -0.03 0.82 -0.75 4.13 4.28 1ormA2 VAL 5 HB 0.11 0.18 0.14 -0.04 2.12 2.51 1ormA2 VAL 5 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.87 1ormA2 VAL 5 HG23 0.07 -0.04 0.06 -0.04 0.95 1.00 1ormA2 THR 6 H 0.06 0.25 0.31 -0.55 8.28 8.35 1ormA2 THR 6 HA -0.06 -0.13 0.18 -0.75 4.39 3.63 1ormA2 THR 6 HB 0.01 0.21 0.08 -0.04 4.32 4.58 1ormA2 THR 6 HG23 0.05 0.02 -0.14 -0.04 1.22 1.11 1ormA2 GLY 7 H -0.01 0.07 0.23 -0.55 8.43 8.17 1ormA2 GLY 7 HA2 -0.11 0.13 0.91 -0.51 4.01 4.43 1ormA2 GLY 7 HA3 -0.01 0.20 0.50 -0.51 4.01 4.19 1ormA2 GLY 8 H -0.03 0.18 0.04 -0.55 8.43 8.08 1ormA2 GLY 8 HA2 0.19 0.15 0.27 -0.51 4.01 4.10 1ormA2 GLY 8 HA3 0.31 0.01 0.44 -0.51 4.01 4.26 1ormA2 TYR 9 H 0.27 0.20 0.17 -0.55 8.29 8.38 1ormA2 TYR 9 HA 0.10 0.30 0.85 -0.75 4.56 5.05 1ormA2 TYR 9 HB2 0.05 -0.04 0.13 -0.04 3.06 3.16 1ormA2 TYR 9 HB3 0.08 0.08 -0.06 -0.04 2.98 3.04 1ormA2 TYR 9 HD2 0.03 -0.06 0.00 -0.04 7.15 7.08 1ormA2 TYR 9 HE2 0.26 -0.01 0.07 -0.04 6.85 7.13 1ormA2 ALA 10 H -0.11 0.22 0.23 -0.55 8.40 8.20 1ormA2 ALA 10 HA 0.14 0.15 0.85 -0.75 4.34 4.73 1ormA2 ALA 10 HB3 0.05 -0.01 -0.08 -0.04 1.41 1.33 1ormA2 GLN 11 H 0.13 0.08 -0.09 -0.55 8.47 8.05 1ormA2 GLN 11 HA 0.09 0.15 0.60 -0.75 4.36 4.45 1ormA2 GLN 11 HB2 0.16 -0.01 -0.35 -0.04 2.15 1.90 1ormA2 GLN 11 HB3 0.12 0.01 0.15 -0.04 2.02 2.26 1ormA2 GLN 11 HG2 0.08 -0.02 0.01 -0.04 2.40 2.43 1ormA2 GLN 11 HG3 0.10 0.04 0.15 -0.04 2.39 2.63 1ormA2 GLN 11 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.98 1ormA2 GLN 11 HE22 0.09 -0.00 -0.03 -0.04 7.69 7.71 1ormA2 SER 12 H 0.07 0.31 0.16 -0.55 8.46 8.45 1ormA2 SER 12 HA 0.11 0.13 0.46 -0.75 4.49 4.44 1ormA2 SER 12 HB2 0.09 -0.05 -0.33 -0.04 3.95 3.62 1ormA2 SER 12 HB3 0.07 0.08 0.13 -0.04 3.93 4.17 1ormA2 ASP 13 H 0.06 0.17 0.21 -0.55 8.40 8.29 1ormA2 ASP 13 HA 0.01 0.20 1.04 -0.75 4.63 5.12 1ormA2 ASP 13 HB2 0.01 -0.06 0.02 -0.04 2.71 2.64 1ormA2 ASP 13 HB3 0.03 0.02 -0.01 -0.04 2.70 2.69 1ormA2 ALA 14 H -0.01 0.18 0.18 -0.55 8.40 8.21 1ormA2 ALA 14 HA -0.01 0.43 0.82 -0.75 4.34 4.82 1ormA2 ALA 14 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 1ormA2 GLN 15 H -0.00 0.08 -0.15 -0.55 8.47 7.85 1ormA2 GLN 15 HA 0.01 0.04 0.40 -0.75 4.36 4.05 1ormA2 GLN 15 HB2 0.01 -0.09 -0.26 -0.04 2.15 1.77 1ormA2 GLN 15 HB3 0.01 -0.01 0.34 -0.04 2.02 2.32 1ormA2 GLN 15 HG2 0.02 0.08 0.08 -0.04 2.40 2.53 1ormA2 GLN 15 HG3 0.02 0.06 0.04 -0.04 2.39 2.47 1ormA2 GLN 15 HE21 0.02 0.04 -0.09 -0.04 6.97 6.91 1ormA2 GLN 15 HE22 0.03 0.00 -0.05 -0.04 7.69 7.63 1ormA2 GLY 16 H 0.01 0.47 0.01 -0.55 8.43 8.37 1ormA2 GLY 16 HA2 0.02 0.12 0.46 -0.51 4.01 4.10 1ormA2 GLY 16 HA3 0.02 0.06 0.30 -0.51 4.01 3.87 1ormA2 GLN 17 H 0.02 0.14 0.01 -0.55 8.47 8.09 1ormA2 GLN 17 HA 0.01 -0.06 0.42 -0.75 4.36 3.97 1ormA2 GLN 17 HB2 0.02 0.04 -0.42 -0.04 2.15 1.75 1ormA2 GLN 17 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1ormA2 GLN 17 HG2 0.01 -0.12 0.10 -0.04 2.40 2.35 1ormA2 GLN 17 HG3 0.02 0.13 0.16 -0.04 2.39 2.66 1ormA2 GLN 17 HE21 0.02 0.04 -0.00 -0.04 6.97 6.98 1ormA2 GLN 17 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 1ormA2 MET 18 H -0.01 0.01 0.22 -0.55 8.47 8.14 1ormA2 MET 18 HA 0.02 0.30 1.06 -0.75 4.52 5.15 1ormA2 MET 18 HB2 0.02 -0.03 0.02 -0.04 2.15 2.13 1ormA2 MET 18 HB3 -0.03 -0.03 0.12 -0.04 2.03 2.04 1ormA2 MET 18 HG2 0.09 -0.03 -0.03 -0.04 2.63 2.62 1ormA2 MET 18 HG3 0.06 0.03 0.04 -0.04 2.56 2.64 1ormA2 MET 18 HE3 0.05 0.03 0.11 -0.04 2.10 2.25 1ormA2 ASN 19 H -0.04 0.10 0.24 -0.55 8.53 8.29 1ormA2 ASN 19 HA -0.02 0.16 0.52 -0.75 4.76 4.66 1ormA2 ASN 19 HB2 -0.14 -0.11 -0.13 -0.04 2.88 2.46 1ormA2 ASN 19 HB3 -0.08 0.05 -0.03 -0.04 2.79 2.68 1ormA2 ASN 19 HD21 -0.16 -0.11 -0.11 -0.04 7.03 6.61 1ormA2 ASN 19 HD22 -0.00 0.04 -0.01 -0.04 7.74 7.72 1ormA2 LYS 20 H -0.02 0.18 0.15 -0.55 8.42 8.17 1ormA2 LYS 20 HA -0.01 0.08 0.68 -0.75 4.32 4.31 1ormA2 LYS 20 HB2 0.01 0.10 0.09 -0.04 1.87 2.03 1ormA2 LYS 20 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 1ormA2 LYS 20 HG2 -0.01 -0.10 0.16 -0.04 1.46 1.47 1ormA2 LYS 20 HG3 0.00 0.09 -0.07 -0.04 1.46 1.44 1ormA2 LYS 20 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 1ormA2 LYS 20 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1ormA2 LYS 20 HE2 0.00 -0.03 0.05 -0.04 2.99 2.97 1ormA2 LYS 20 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1ormA2 MET 21 H -0.01 0.18 0.23 -0.55 8.47 8.32 1ormA2 MET 21 HA -0.05 0.21 0.61 -0.75 4.52 4.53 1ormA2 MET 21 HB2 -0.05 -0.09 -0.06 -0.04 2.15 1.91 1ormA2 MET 21 HB3 -0.05 -0.01 -0.03 -0.04 2.03 1.89 1ormA2 MET 21 HG2 -0.00 0.02 0.01 -0.04 2.63 2.61 1ormA2 MET 21 HG3 -0.01 -0.05 -0.36 -0.04 2.56 2.11 1ormA2 MET 21 HE3 -0.01 -0.02 -0.16 -0.04 2.10 1.87 1ormA2 GLY 22 H -0.04 0.21 0.14 -0.55 8.43 8.20 1ormA2 GLY 22 HA2 -0.09 0.16 0.89 -0.51 4.01 4.46 1ormA2 GLY 22 HA3 -0.06 0.08 0.29 -0.51 4.01 3.81 1ormA2 GLY 23 H -0.20 0.16 0.22 -0.55 8.43 8.06 1ormA2 GLY 23 HA2 0.10 0.34 0.92 -0.51 4.01 4.87 1ormA2 GLY 23 HA3 0.10 -0.05 0.21 -0.51 4.01 3.76 1ormA2 PHE 24 H 0.15 0.21 0.11 -0.55 8.34 8.26 1ormA2 PHE 24 HA -0.18 0.15 0.86 -0.75 4.62 4.69 1ormA2 PHE 24 HB2 -0.09 -0.01 -0.20 -0.04 3.15 2.82 1ormA2 PHE 24 HB3 -0.12 -0.02 0.04 -0.04 3.06 2.92 1ormA2 PHE 24 HD2 0.01 0.01 -0.05 -0.04 7.28 7.21 1ormA2 PHE 24 HE2 0.10 -0.01 0.01 -0.04 7.38 7.44 1ormA2 PHE 24 HZ 0.03 -0.00 0.02 -0.04 7.32 7.32 1ormA2 ASN 25 H -0.70 0.16 0.05 -0.55 8.53 7.49 1ormA2 ASN 25 HA -2.39 0.02 0.50 -0.75 4.76 2.13 1ormA2 ASN 25 HB2 -0.55 0.08 -0.24 -0.04 2.88 2.13 1ormA2 ASN 25 HB3 -0.39 -0.07 -0.31 -0.04 2.79 1.98 1ormA2 ASN 25 HD21 0.34 0.14 -0.16 -0.04 7.03 7.31 1ormA2 ASN 25 HD22 0.20 -0.06 -0.08 -0.04 7.74 7.76 1ormA2 LEU 26 H -0.25 0.03 -0.01 -0.55 8.37 7.60 1ormA2 LEU 26 HA -0.09 0.17 0.49 -0.75 4.35 4.16 1ormA2 LEU 26 HB2 -0.07 0.01 -0.45 -0.04 1.64 1.08 1ormA2 LEU 26 HB3 -0.03 -0.03 0.17 -0.04 1.64 1.70 1ormA2 LEU 26 HG -0.01 0.03 0.11 -0.04 1.64 1.73 1ormA2 LEU 26 HD13 0.05 0.02 0.01 -0.04 0.93 0.96 1ormA2 LEU 26 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 1ormA2 LYS 27 H 0.03 0.20 0.01 -0.55 8.42 8.11 1ormA2 LYS 27 HA 0.04 0.25 0.76 -0.75 4.32 4.61 1ormA2 LYS 27 HB2 0.11 -0.10 -0.12 -0.04 1.87 1.73 1ormA2 LYS 27 HB3 -0.05 -0.07 0.07 -0.04 1.79 1.70 1ormA2 LYS 27 HG2 0.01 0.28 -0.39 -0.04 1.46 1.33 1ormA2 LYS 27 HG3 0.07 -0.08 -0.28 -0.04 1.46 1.12 1ormA2 LYS 27 HD2 -0.17 -0.15 0.08 -0.04 1.69 1.41 1ormA2 LYS 27 HD3 -0.13 0.15 0.12 -0.04 1.68 1.78 1ormA2 LYS 27 HE2 -0.07 -0.04 -0.01 -0.04 2.99 2.83 1ormA2 LYS 27 HE3 -0.08 0.07 0.03 -0.04 2.99 2.96 1ormA2 TYR 28 H -0.37 0.24 0.15 -0.55 8.29 7.75 1ormA2 TYR 28 HA 0.04 0.04 0.63 -0.75 4.56 4.51 1ormA2 TYR 28 HB2 0.02 -0.02 -0.02 -0.04 3.06 3.00 1ormA2 TYR 28 HB3 0.03 0.20 -0.23 -0.04 2.98 2.94 1ormA2 TYR 28 HD2 0.07 0.00 -0.39 -0.04 7.15 6.80 1ormA2 TYR 28 HE2 0.10 0.03 -0.10 -0.04 6.85 6.84 1ormA2 ARG 29 H 0.19 0.19 0.13 -0.55 8.46 8.42 1ormA2 ARG 29 HA 0.07 0.21 0.92 -0.75 4.34 4.79 1ormA2 ARG 29 HB2 0.04 0.09 -0.00 -0.04 1.90 1.98 1ormA2 ARG 29 HB3 0.06 -0.03 0.10 -0.04 1.80 1.89 1ormA2 ARG 29 HG2 0.07 -0.05 -0.02 -0.04 1.67 1.62 1ormA2 ARG 29 HG3 0.03 -0.02 0.03 -0.04 1.67 1.67 1ormA2 ARG 29 HD2 0.05 -0.02 -0.41 -0.04 3.22 2.79 1ormA2 ARG 29 HD3 0.04 -0.00 -0.18 -0.04 3.22 3.04 1ormA2 TYR 30 H 0.23 0.19 0.10 -0.55 8.29 8.25 1ormA2 TYR 30 HA 0.09 0.19 0.89 -0.75 4.56 4.98 1ormA2 TYR 30 HB2 0.22 -0.04 -0.09 -0.04 3.06 3.11 1ormA2 TYR 30 HB3 0.09 0.01 0.02 -0.04 2.98 3.06 1ormA2 TYR 30 HD2 0.05 -0.08 -0.19 -0.04 7.15 6.89 1ormA2 TYR 30 HE2 -0.01 0.02 -0.08 -0.04 6.85 6.74 1ormA2 GLU 31 H 0.13 0.24 0.01 -0.55 8.60 8.44 1ormA2 GLU 31 HA 0.12 0.22 0.92 -0.75 4.29 4.78 1ormA2 GLU 31 HB2 0.05 -0.05 -0.18 -0.04 2.09 1.87 1ormA2 GLU 31 HB3 0.04 0.00 0.16 -0.04 1.99 2.15 1ormA2 GLU 31 HG2 0.04 0.07 -0.19 -0.04 2.34 2.23 1ormA2 GLU 31 HG3 0.02 0.01 -0.23 -0.04 2.34 2.10 1ormA2 GLU 32 H 0.13 0.22 -0.18 -0.55 8.60 8.21 1ormA2 GLU 32 HA 0.07 0.07 0.41 -0.75 4.29 4.08 1ormA2 GLU 32 HB2 0.14 0.16 0.13 -0.04 2.09 2.49 1ormA2 GLU 32 HB3 0.29 -0.03 -0.08 -0.04 1.99 2.13 1ormA2 GLU 32 HG2 0.05 0.02 -0.12 -0.04 2.34 2.25 1ormA2 GLU 32 HG3 0.08 0.03 0.02 -0.04 2.34 2.44 1ormA2 ASP 33 H 0.02 0.13 -0.01 -0.55 8.40 8.00 1ormA2 ASP 33 HA -0.01 0.12 0.41 -0.75 4.63 4.40 1ormA2 ASP 33 HB2 -0.02 0.05 -0.38 -0.04 2.71 2.32 1ormA2 ASP 33 HB3 -0.01 -0.08 0.01 -0.04 2.70 2.58 1ormA2 ASN 34 H 0.00 0.04 0.12 -0.55 8.53 8.15 1ormA2 ASN 34 HA -0.00 0.09 0.35 -0.75 4.76 4.44 1ormA2 ASN 34 HB2 -0.01 0.14 -0.30 -0.04 2.88 2.68 1ormA2 ASN 34 HB3 -0.01 -0.01 0.07 -0.04 2.79 2.80 1ormA2 ASN 34 HD21 -0.01 0.03 0.06 -0.04 7.03 7.06 1ormA2 ASN 34 HD22 -0.00 -0.02 0.05 -0.04 7.74 7.73 1ormA2 SER 35 H 0.01 0.07 0.17 -0.55 8.46 8.16 1ormA2 SER 35 HA -0.01 0.27 0.94 -0.75 4.49 4.94 1ormA2 SER 35 HB2 -0.00 -0.08 -0.12 -0.04 3.95 3.71 1ormA2 SER 35 HB3 0.01 0.11 0.07 -0.04 3.93 4.08 1ormA2 PRO 36 HA -0.01 0.10 0.53 -0.51 4.44 4.56 1ormA2 PRO 36 HB2 -0.01 0.05 0.00 -0.04 2.28 2.28 1ormA2 PRO 36 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1ormA2 PRO 36 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 1ormA2 PRO 36 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 1ormA2 PRO 36 HD2 -0.02 0.10 0.23 -0.04 3.68 3.95 1ormA2 PRO 36 HD3 -0.01 0.18 0.21 -0.04 3.65 3.99 1ormA2 LEU 37 H -0.01 0.11 -0.07 -0.55 8.37 7.85 1ormA2 LEU 37 HA 0.00 0.19 0.81 -0.75 4.35 4.60 1ormA2 LEU 37 HB2 -0.01 -0.06 0.19 -0.04 1.64 1.72 1ormA2 LEU 37 HB3 -0.01 0.10 -0.20 -0.04 1.64 1.49 1ormA2 LEU 37 HG -0.04 -0.13 -0.04 -0.04 1.64 1.40 1ormA2 LEU 37 HD13 -0.09 -0.02 0.03 -0.04 0.93 0.80 1ormA2 LEU 37 HD23 -0.05 -0.02 -0.26 -0.04 0.89 0.52 1ormA2 GLY 38 H 0.01 0.10 0.15 -0.55 8.43 8.14 1ormA2 GLY 38 HA2 0.03 0.24 0.72 -0.51 4.01 4.49 1ormA2 GLY 38 HA3 0.03 -0.01 0.32 -0.51 4.01 3.84 1ormA2 VAL 39 H 0.01 0.19 0.11 -0.55 8.24 8.00 1ormA2 VAL 39 HA -0.03 -0.02 0.73 -0.75 4.13 4.05 1ormA2 VAL 39 HB -0.03 0.04 0.18 -0.04 2.12 2.27 1ormA2 VAL 39 HG13 -0.04 0.03 -0.26 -0.04 0.97 0.67 1ormA2 VAL 39 HG23 -0.01 0.00 0.01 -0.04 0.95 0.91 1ormA2 ILE 40 H -0.03 0.24 0.05 -0.55 8.25 7.97 1ormA2 ILE 40 HA -0.08 0.05 0.37 -0.75 4.18 3.76 1ormA2 ILE 40 HB -0.07 0.17 -0.33 -0.04 1.89 1.62 1ormA2 ILE 40 HG12 -0.28 -0.07 0.10 -0.04 1.49 1.21 1ormA2 ILE 40 HG13 -0.12 -0.01 0.21 -0.04 1.21 1.24 1ormA2 ILE 40 HG23 -0.21 -0.01 -0.01 -0.04 0.93 0.65 1ormA2 ILE 40 HD13 -0.10 0.02 0.05 -0.04 0.88 0.81 1ormA2 GLY 41 H -0.10 0.02 0.13 -0.55 8.43 7.93 1ormA2 GLY 41 HA2 -0.06 -0.05 0.22 -0.51 4.01 3.61 1ormA2 GLY 41 HA3 -0.02 0.19 0.77 -0.51 4.01 4.44 1ormA2 SER 42 H -0.04 0.10 0.00 -0.55 8.46 7.98 1ormA2 SER 42 HA -0.04 0.14 0.54 -0.75 4.49 4.38 1ormA2 SER 42 HB2 -0.05 0.03 -0.37 -0.04 3.95 3.52 1ormA2 SER 42 HB3 -0.07 -0.10 0.08 -0.04 3.93 3.80 1ormA2 PHE 43 H 0.11 0.11 0.01 -0.55 8.34 8.02 1ormA2 PHE 43 HA -0.02 0.15 0.65 -0.75 4.62 4.64 1ormA2 PHE 43 HB2 -0.03 0.15 0.04 -0.04 3.15 3.27 1ormA2 PHE 43 HB3 -0.03 -0.14 0.01 -0.04 3.06 2.85 1ormA2 PHE 43 HD2 0.03 -0.07 -0.21 -0.04 7.28 6.98 1ormA2 PHE 43 HE2 0.03 -0.03 -0.19 -0.04 7.38 7.15 1ormA2 PHE 43 HZ 0.04 0.04 -0.29 -0.04 7.32 7.06 1ormA2 THR 44 H 0.26 0.19 0.01 -0.55 8.28 8.20 1ormA2 THR 44 HA -0.01 0.08 0.56 -0.75 4.39 4.27 1ormA2 THR 44 HB 0.03 0.06 0.10 -0.04 4.32 4.47 1ormA2 THR 44 HG23 -0.01 -0.03 -0.12 -0.04 1.22 1.02 1ormA2 TYR 45 H 0.47 0.16 -0.10 -0.55 8.29 8.28 1ormA2 TYR 45 HA 0.10 0.22 1.03 -0.75 4.56 5.15 1ormA2 TYR 45 HB2 0.18 -0.02 0.15 -0.04 3.06 3.33 1ormA2 TYR 45 HB3 0.09 0.05 0.26 -0.04 2.98 3.33 1ormA2 TYR 45 HD2 0.06 -0.10 -0.20 -0.04 7.15 6.88 1ormA2 TYR 45 HE2 0.02 -0.05 0.00 -0.04 6.85 6.79 1ormA2 THR 46 H 0.03 0.30 0.01 -0.55 8.28 8.08 1ormA2 THR 46 HA 0.01 0.30 0.67 -0.75 4.39 4.62 1ormA2 THR 46 HB 0.09 0.00 -0.34 -0.04 4.32 4.04 1ormA2 THR 46 HG23 -0.02 -0.02 -0.27 -0.04 1.22 0.88 1ormA2 GLU 47 H -0.07 0.22 0.12 -0.55 8.60 8.32 1ormA2 GLU 47 HA -0.15 -0.06 0.29 -0.75 4.29 3.61 1ormA2 GLU 47 HB2 -0.14 -0.04 -0.49 -0.04 2.09 1.38 1ormA2 GLU 47 HB3 -0.14 0.14 -0.11 -0.04 1.99 1.84 1ormA2 GLU 47 HG2 -0.41 0.07 0.22 -0.04 2.34 2.17 1ormA2 GLU 47 HG3 -0.64 -0.07 0.04 -0.04 2.34 1.63 1ormA2 LYS 48 H -0.15 0.03 0.07 -0.55 8.42 7.83 1ormA2 LYS 48 HA -0.15 0.02 0.29 -0.75 4.32 3.72 1ormA2 LYS 48 HB2 -0.26 -0.02 0.07 -0.04 1.87 1.62 1ormA2 LYS 48 HB3 -0.40 0.02 -0.04 -0.04 1.79 1.33 1ormA2 LYS 48 HG2 -0.13 0.08 0.07 -0.04 1.46 1.43 1ormA2 LYS 48 HG3 -0.11 -0.06 0.04 -0.04 1.46 1.29 1ormA2 LYS 48 HD2 -0.11 0.03 0.00 -0.04 1.69 1.57 1ormA2 LYS 48 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.59 1ormA2 LYS 48 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.81 1ormA2 LYS 48 HE3 -0.10 -0.05 0.03 -0.04 2.99 2.82 1ormA2 SER 49 H -0.16 0.04 0.08 -0.55 8.46 7.88 1ormA2 SER 49 HA -0.10 -0.03 0.33 -0.75 4.49 3.94 1ormA2 SER 49 HB2 -0.06 -0.06 0.13 -0.04 3.95 3.92 1ormA2 SER 49 HB3 -0.45 -0.07 -0.35 -0.04 3.93 3.02 1ormA2 ARG 50 H -0.02 -0.00 0.03 -0.55 8.46 7.92 1ormA2 ARG 50 HA -0.03 0.10 0.19 -0.75 4.34 3.84 1ormA2 ARG 50 HB2 -0.04 0.30 0.09 -0.04 1.90 2.20 1ormA2 ARG 50 HB3 -0.03 -0.19 -0.05 -0.04 1.80 1.50 1ormA2 ARG 50 HG2 -0.02 -0.01 -0.12 -0.04 1.67 1.49 1ormA2 ARG 50 HG3 -0.03 0.18 -0.08 -0.04 1.67 1.70 1ormA2 ARG 50 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1ormA2 ARG 50 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1ormA2 THR 51 H -0.01 0.24 0.11 -0.55 8.28 8.07 1ormA2 THR 51 HA 0.01 -0.22 0.53 -0.75 4.39 3.95 1ormA2 THR 51 HB 0.00 0.10 -0.41 -0.04 4.32 3.98 1ormA2 THR 51 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.08 1ormA2 ALA 52 H 0.01 0.10 0.22 -0.55 8.40 8.18 1ormA2 ALA 52 HA 0.01 0.07 0.33 -0.75 4.34 3.99 1ormA2 ALA 52 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 1ormA2 SER 53 H 0.01 -0.29 0.01 -0.55 8.46 7.64 1ormA2 SER 53 HA 0.01 0.21 0.56 -0.75 4.49 4.52 1ormA2 SER 53 HB2 -0.00 0.06 -0.41 -0.04 3.95 3.56 1ormA2 SER 53 HB3 -0.00 -0.07 -0.07 -0.04 3.93 3.75 1ormA2 SER 54 H 0.01 -0.17 0.17 -0.55 8.46 7.93 1ormA2 SER 54 HA 0.03 0.35 1.00 -0.75 4.49 5.12 1ormA2 SER 54 HB2 0.03 0.01 -0.01 -0.04 3.95 3.94 1ormA2 SER 54 HB3 0.05 -0.06 0.07 -0.04 3.93 3.95 1ormA2 GLY 55 H 0.03 -0.22 0.21 -0.55 8.43 7.90 1ormA2 GLY 55 HA2 0.02 -0.02 0.41 -0.51 4.01 3.91 1ormA2 GLY 55 HA3 0.02 0.15 0.47 -0.51 4.01 4.13 1ormA2 ASP 56 H 0.06 0.15 0.10 -0.55 8.40 8.17 1ormA2 ASP 56 HA 0.05 0.08 0.26 -0.75 4.63 4.28 1ormA2 ASP 56 HB2 0.05 0.08 -0.53 -0.04 2.71 2.26 1ormA2 ASP 56 HB3 0.05 -0.05 0.04 -0.04 2.70 2.70 1ormA2 TYR 57 H 0.05 0.22 0.11 -0.55 8.29 8.13 1ormA2 TYR 57 HA 0.02 0.02 0.44 -0.75 4.56 4.28 1ormA2 TYR 57 HB2 0.01 -0.06 -0.55 -0.04 3.06 2.41 1ormA2 TYR 57 HB3 0.01 0.03 0.30 -0.04 2.98 3.28 1ormA2 TYR 57 HD2 0.01 0.00 -0.11 -0.04 7.15 7.01 1ormA2 TYR 57 HE2 0.01 -0.00 -0.05 -0.04 6.85 6.77 1ormA2 ASN 58 H 0.15 0.74 0.33 -0.55 8.53 9.21 1ormA2 ASN 58 HA 0.11 0.02 0.91 -0.75 4.76 5.04 1ormA2 ASN 58 HB2 0.02 0.04 -0.17 -0.04 2.88 2.74 1ormA2 ASN 58 HB3 -0.01 0.04 -0.29 -0.04 2.79 2.49 1ormA2 ASN 58 HD21 -0.07 0.23 -0.28 -0.04 7.03 6.87 1ormA2 ASN 58 HD22 -0.07 -0.07 -0.14 -0.04 7.74 7.41 1ormA2 LYS 59 H -0.01 0.02 0.09 -0.55 8.42 7.96 1ormA2 LYS 59 HA 0.02 0.45 1.05 -0.75 4.32 5.09 1ormA2 LYS 59 HB2 0.09 -0.12 0.02 -0.04 1.87 1.81 1ormA2 LYS 59 HB3 0.06 -0.01 0.08 -0.04 1.79 1.88 1ormA2 LYS 59 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.42 1ormA2 LYS 59 HG3 0.04 0.09 0.11 -0.04 1.46 1.66 1ormA2 LYS 59 HD2 0.05 0.06 -0.27 -0.04 1.69 1.50 1ormA2 LYS 59 HD3 0.08 -0.10 -0.37 -0.04 1.68 1.25 1ormA2 LYS 59 HE2 0.04 0.02 -0.08 -0.04 2.99 2.93 1ormA2 LYS 59 HE3 0.04 0.02 -0.14 -0.04 2.99 2.88 1ormA2 ASN 60 H -0.07 -0.01 0.16 -0.55 8.53 8.05 1ormA2 ASN 60 HA -0.06 0.14 0.52 -0.75 4.76 4.61 1ormA2 ASN 60 HB2 0.02 -0.06 0.15 -0.04 2.88 2.95 1ormA2 ASN 60 HB3 -0.54 0.16 0.02 -0.04 2.79 2.40 1ormA2 ASN 60 HD21 0.01 0.08 0.01 -0.04 7.03 7.09 1ormA2 ASN 60 HD22 0.09 0.01 0.02 -0.04 7.74 7.81 1ormA2 GLN 61 H -0.18 0.07 0.11 -0.55 8.47 7.91 1ormA2 GLN 61 HA -0.19 0.20 0.51 -0.75 4.36 4.12 1ormA2 GLN 61 HB2 -0.84 0.03 0.04 -0.04 2.15 1.34 1ormA2 GLN 61 HB3 -0.48 -0.11 0.13 -0.04 2.02 1.51 1ormA2 GLN 61 HG2 0.18 0.07 -0.01 -0.04 2.40 2.60 1ormA2 GLN 61 HG3 -0.03 0.06 -0.12 -0.04 2.39 2.26 1ormA2 GLN 61 HE21 0.12 0.05 -0.01 -0.04 6.97 7.09 1ormA2 GLN 61 HE22 0.13 -0.01 -0.00 -0.04 7.69 7.77 1ormA2 TYR 62 H -0.20 0.08 0.14 -0.55 8.29 7.75 1ormA2 TYR 62 HA -0.23 0.10 0.70 -0.75 4.56 4.38 1ormA2 TYR 62 HB2 -0.15 0.08 0.11 -0.04 3.06 3.06 1ormA2 TYR 62 HB3 -0.11 0.11 -0.05 -0.04 2.98 2.89 1ormA2 TYR 62 HD2 -0.08 0.04 -0.15 -0.04 7.15 6.92 1ormA2 TYR 62 HE2 0.03 -0.03 -0.09 -0.04 6.85 6.72 1ormA2 TYR 63 H -0.27 0.11 0.14 -0.55 8.29 7.71 1ormA2 TYR 63 HA -0.03 0.16 0.92 -0.75 4.56 4.87 1ormA2 TYR 63 HB2 -0.05 0.01 -0.00 -0.04 3.06 2.98 1ormA2 TYR 63 HB3 -0.11 -0.03 0.21 -0.04 2.98 3.01 1ormA2 TYR 63 HD2 0.02 0.08 -0.05 -0.04 7.15 7.16 1ormA2 TYR 63 HE2 0.03 0.02 0.02 -0.04 6.85 6.88 1ormA2 GLY 64 H -0.24 0.20 -0.01 -0.55 8.43 7.84 1ormA2 GLY 64 HA2 -0.08 0.03 0.49 -0.51 4.01 3.94 1ormA2 GLY 64 HA3 -0.03 0.01 0.23 -0.51 4.01 3.71 1ormA2 ILE 65 H -0.25 0.22 0.14 -0.55 8.25 7.82 1ormA2 ILE 65 HA -0.13 0.20 1.02 -0.75 4.18 4.52 1ormA2 ILE 65 HB -0.11 0.05 0.10 -0.04 1.89 1.89 1ormA2 ILE 65 HG12 -0.37 -0.06 0.07 -0.04 1.49 1.10 1ormA2 ILE 65 HG13 -0.09 0.04 0.18 -0.04 1.21 1.30 1ormA2 ILE 65 HG23 -0.29 0.01 -0.05 -0.04 0.93 0.56 1ormA2 ILE 65 HD13 -0.00 0.03 0.02 -0.04 0.88 0.88 1ormA2 THR 66 H -0.08 0.02 0.07 -0.55 8.28 7.74 1ormA2 THR 66 HA -0.07 0.42 0.62 -0.75 4.39 4.61 1ormA2 THR 66 HB -0.08 0.02 -0.08 -0.04 4.32 4.14 1ormA2 THR 66 HG23 -0.05 -0.02 -0.31 -0.04 1.22 0.81 1ormA2 ALA 67 H -0.05 0.14 -0.13 -0.55 8.40 7.82 1ormA2 ALA 67 HA -0.04 0.02 0.34 -0.75 4.34 3.90 1ormA2 ALA 67 HB3 -0.04 0.05 0.04 -0.04 1.41 1.43 1ormA2 GLY 68 H -0.04 -0.05 -0.05 -0.55 8.43 7.74 1ormA2 GLY 68 HA2 -0.06 0.36 0.44 -0.51 4.01 4.25 1ormA2 GLY 68 HA3 -0.12 0.22 0.85 -0.51 4.01 4.45 1ormA2 PRO 69 HA 0.04 0.10 0.42 -0.51 4.44 4.49 1ormA2 PRO 69 HB2 0.03 0.05 -0.07 -0.04 2.28 2.25 1ormA2 PRO 69 HB3 0.01 0.01 -0.05 -0.04 2.02 1.95 1ormA2 PRO 69 HG2 0.01 0.05 0.00 -0.04 2.03 2.05 1ormA2 PRO 69 HG3 -0.00 0.05 -0.15 -0.04 2.03 1.89 1ormA2 PRO 69 HD2 -0.01 0.23 0.10 -0.04 3.68 3.96 1ormA2 PRO 69 HD3 -0.02 -0.19 -0.01 -0.04 3.65 3.38 1ormA2 ALA 70 H 0.02 0.15 -0.06 -0.55 8.40 7.96 1ormA2 ALA 70 HA 0.15 0.17 0.94 -0.75 4.34 4.84 1ormA2 ALA 70 HB3 0.05 0.00 0.01 -0.04 1.41 1.43 1ormA2 TYR 71 H 0.34 0.09 0.05 -0.55 8.29 8.22 1ormA2 TYR 71 HA -0.02 0.18 0.49 -0.75 4.56 4.46 1ormA2 TYR 71 HB2 -0.03 0.03 0.04 -0.04 3.06 3.06 1ormA2 TYR 71 HB3 -0.02 -0.16 0.13 -0.04 2.98 2.89 1ormA2 TYR 71 HD2 -0.03 -0.07 -0.09 -0.04 7.15 6.92 1ormA2 TYR 71 HE2 -0.03 0.03 -0.11 -0.04 6.85 6.70 1ormA2 ARG 72 H 0.12 0.17 0.07 -0.55 8.46 8.27 1ormA2 ARG 72 HA 0.03 0.29 0.87 -0.75 4.34 4.78 1ormA2 ARG 72 HB2 0.01 0.03 0.20 -0.04 1.90 2.09 1ormA2 ARG 72 HB3 -0.00 0.01 -0.01 -0.04 1.80 1.76 1ormA2 ARG 72 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.64 1ormA2 ARG 72 HG3 0.04 0.01 -0.06 -0.04 1.67 1.63 1ormA2 ARG 72 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 1ormA2 ARG 72 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 1ormA2 ILE 73 H 0.10 0.08 -0.35 -0.55 8.25 7.53 1ormA2 ILE 73 HA 0.02 0.20 0.74 -0.75 4.18 4.39 1ormA2 ILE 73 HB 0.02 0.01 0.10 -0.04 1.89 1.98 1ormA2 ILE 73 HG12 0.12 -0.02 -0.10 -0.04 1.49 1.44 1ormA2 ILE 73 HG13 0.12 -0.07 0.08 -0.04 1.21 1.30 1ormA2 ILE 73 HG23 0.03 0.08 -0.06 -0.04 0.93 0.94 1ormA2 ILE 73 HD13 0.02 0.02 0.03 -0.04 0.88 0.91 1ormA2 ASN 74 H 0.01 0.34 -0.09 -0.55 8.53 8.24 1ormA2 ASN 74 HA 0.01 0.12 0.70 -0.75 4.76 4.84 1ormA2 ASN 74 HB2 0.04 -0.00 0.07 -0.04 2.88 2.95 1ormA2 ASN 74 HB3 0.02 0.05 -0.13 -0.04 2.79 2.69 1ormA2 ASN 74 HD21 0.03 -0.03 -0.14 -0.04 7.03 6.85 1ormA2 ASN 74 HD22 -0.02 0.02 -0.11 -0.04 7.74 7.59 1ormA2 ASP 75 H 0.05 0.14 0.10 -0.55 8.40 8.14 1ormA2 ASP 75 HA 0.04 0.11 0.44 -0.75 4.63 4.47 1ormA2 ASP 75 HB2 0.09 -0.05 0.14 -0.04 2.71 2.85 1ormA2 ASP 75 HB3 0.15 0.06 -0.06 -0.04 2.70 2.82 1ormA2 TRP 76 H 0.18 0.02 -0.09 -0.55 7.97 7.54 1ormA2 TRP 76 HA -0.00 0.12 0.29 -0.75 4.62 4.27 1ormA2 TRP 76 HB2 -0.00 0.15 -0.32 -0.04 3.23 3.02 1ormA2 TRP 76 HB3 -0.00 -0.04 0.11 -0.04 3.23 3.25 1ormA2 TRP 76 HD1 -0.01 -0.02 -0.12 -0.04 7.22 7.02 1ormA2 TRP 76 HE1 -0.02 -0.04 -0.02 -0.04 10.20 10.08 1ormA2 TRP 76 HE3 -0.01 0.01 0.00 -0.04 7.59 7.55 1ormA2 TRP 76 HZ2 -0.02 -0.03 0.00 -0.04 7.44 7.35 1ormA2 TRP 76 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.08 1ormA2 TRP 76 HH2 -0.01 -0.01 0.01 -0.04 7.19 7.13 1ormA2 ALA 77 H 0.13 0.28 0.05 -0.55 8.40 8.32 1ormA2 ALA 77 HA 0.15 0.10 0.57 -0.75 4.34 4.40 1ormA2 ALA 77 HB3 0.09 0.05 0.03 -0.04 1.41 1.53 1ormA2 SER 78 H 0.08 0.11 0.19 -0.55 8.46 8.30 1ormA2 SER 78 HA 0.05 0.11 0.65 -0.75 4.49 4.54 1ormA2 SER 78 HB2 0.06 -0.06 0.08 -0.04 3.95 3.98 1ormA2 SER 78 HB3 0.05 0.20 0.16 -0.04 3.93 4.30 1ormA2 ILE 79 H 0.04 0.28 0.30 -0.55 8.25 8.32 1ormA2 ILE 79 HA -0.03 0.11 0.81 -0.75 4.18 4.32 1ormA2 ILE 79 HB -0.14 0.02 -0.20 -0.04 1.89 1.53 1ormA2 ILE 79 HG12 -0.51 0.01 0.04 -0.04 1.49 1.00 1ormA2 ILE 79 HG13 -0.45 -0.09 0.20 -0.04 1.21 0.82 1ormA2 ILE 79 HG23 -0.33 0.02 -0.06 -0.04 0.93 0.51 1ormA2 ILE 79 HD13 -0.14 0.04 0.08 -0.04 0.88 0.82 1ormA2 TYR 80 H -0.14 0.14 0.21 -0.55 8.29 7.95 1ormA2 TYR 80 HA 0.06 0.17 0.86 -0.75 4.56 4.89 1ormA2 TYR 80 HB2 0.06 0.17 0.18 -0.04 3.06 3.42 1ormA2 TYR 80 HB3 0.04 -0.21 0.20 -0.04 2.98 2.98 1ormA2 TYR 80 HD2 0.06 -0.01 -0.16 -0.04 7.15 7.00 1ormA2 TYR 80 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 1ormA2 GLY 81 H 0.24 0.08 0.17 -0.55 8.43 8.37 1ormA2 GLY 81 HA2 0.33 0.03 0.28 -0.51 4.01 4.14 1ormA2 GLY 81 HA3 0.24 0.15 0.50 -0.51 4.01 4.39 1ormA2 VAL 82 H 0.18 0.06 0.20 -0.55 8.24 8.14 1ormA2 VAL 82 HA -0.02 0.13 0.70 -0.75 4.13 4.19 1ormA2 VAL 82 HB -0.04 -0.15 0.21 -0.04 2.12 2.10 1ormA2 VAL 82 HG13 -0.13 0.04 -0.26 -0.04 0.97 0.58 1ormA2 VAL 82 HG23 0.00 0.01 -0.07 -0.04 0.95 0.85 1ormA2 VAL 83 H -0.08 0.14 0.10 -0.55 8.24 7.85 1ormA2 VAL 83 HA -0.30 0.16 0.87 -0.75 4.13 4.09 1ormA2 VAL 83 HB -0.06 0.05 -0.02 -0.04 2.12 2.04 1ormA2 VAL 83 HG13 0.01 0.03 -0.11 -0.04 0.97 0.85 1ormA2 VAL 83 HG23 -0.04 0.01 0.10 -0.04 0.95 0.98 1ormA2 GLY 84 H -0.35 0.24 0.14 -0.55 8.43 7.91 1ormA2 GLY 84 HA2 -0.10 0.16 0.65 -0.51 4.01 4.21 1ormA2 GLY 84 HA3 -0.13 -0.00 0.20 -0.51 4.01 3.57 1ormA2 VAL 85 H -0.00 0.12 0.05 -0.55 8.24 7.86 1ormA2 VAL 85 HA -0.00 0.22 0.88 -0.75 4.13 4.47 1ormA2 VAL 85 HB 0.09 -0.03 0.17 -0.04 2.12 2.31 1ormA2 VAL 85 HG13 0.02 0.00 -0.05 -0.04 0.97 0.90 1ormA2 VAL 85 HG23 0.00 0.02 -0.29 -0.04 0.95 0.64 1ormA2 GLY 86 H 0.05 0.22 -0.01 -0.55 8.43 8.14 1ormA2 GLY 86 HA2 -0.06 0.31 0.94 -0.51 4.01 4.69 1ormA2 GLY 86 HA3 0.01 -0.07 0.31 -0.51 4.01 3.74 1ormA2 TYR 87 H -0.08 0.26 0.13 -0.55 8.29 8.05 1ormA2 TYR 87 HA -0.08 -0.11 0.38 -0.75 4.56 4.00 1ormA2 TYR 87 HB2 -0.11 0.14 0.20 -0.04 3.06 3.25 1ormA2 TYR 87 HB3 -0.14 -0.01 -0.41 -0.04 2.98 2.37 1ormA2 TYR 87 HD2 -0.12 -0.13 -0.01 -0.04 7.15 6.85 1ormA2 TYR 87 HE2 -0.11 -0.03 -0.03 -0.04 6.85 6.64 1ormA2 GLY 88 H -0.43 0.22 0.19 -0.55 8.43 7.86 1ormA2 GLY 88 HA2 -0.76 0.12 0.35 -0.51 4.01 3.22 1ormA2 GLY 88 HA3 -0.43 0.11 0.46 -0.51 4.01 3.63 1ormA2 LYS 89 H -0.57 0.22 0.14 -0.55 8.42 7.66 1ormA2 LYS 89 HA -0.27 0.09 0.84 -0.75 4.32 4.22 1ormA2 LYS 89 HB2 -0.24 0.01 0.07 -0.04 1.87 1.66 1ormA2 LYS 89 HB3 -0.25 0.07 0.09 -0.04 1.79 1.66 1ormA2 LYS 89 HG2 -0.36 0.00 0.16 -0.04 1.46 1.22 1ormA2 LYS 89 HG3 -0.61 -0.01 0.24 -0.04 1.46 1.04 1ormA2 LYS 89 HD2 -0.23 -0.00 0.06 -0.04 1.69 1.48 1ormA2 LYS 89 HD3 -0.18 0.02 0.05 -0.04 1.68 1.52 1ormA2 LYS 89 HE2 -0.16 0.02 0.04 -0.04 2.99 2.85 1ormA2 LYS 89 HE3 -0.19 0.00 0.05 -0.04 2.99 2.82 1ormA2 PHE 90 H -0.04 0.26 0.28 -0.55 8.34 8.29 1ormA2 PHE 90 HA -0.01 0.14 0.44 -0.75 4.62 4.44 1ormA2 PHE 90 HB2 -0.03 -0.02 -0.23 -0.04 3.15 2.83 1ormA2 PHE 90 HB3 0.03 -0.08 0.09 -0.04 3.06 3.06 1ormA2 PHE 90 HD2 -0.08 -0.12 -0.06 -0.04 7.28 6.98 1ormA2 PHE 90 HE2 -0.09 -0.04 -0.01 -0.04 7.38 7.20 1ormA2 PHE 90 HZ -0.07 -0.01 -0.00 -0.04 7.32 7.20 1ormA2 GLN 91 H 0.24 0.17 0.09 -0.55 8.47 8.42 1ormA2 GLN 91 HA 0.16 0.35 0.56 -0.75 4.36 4.67 1ormA2 GLN 91 HB2 0.14 -0.04 -0.36 -0.04 2.15 1.86 1ormA2 GLN 91 HB3 0.11 -0.02 0.13 -0.04 2.02 2.19 1ormA2 GLN 91 HG2 0.20 0.28 0.10 -0.04 2.40 2.94 1ormA2 GLN 91 HG3 0.17 -0.05 -0.02 -0.04 2.39 2.45 1ormA2 GLN 91 HE21 0.14 -0.04 -0.03 -0.04 6.97 7.00 1ormA2 GLN 91 HE22 0.10 0.03 -0.02 -0.04 7.69 7.77 1ormA2 THR 92 H 0.10 0.57 -0.08 -0.55 8.28 8.32 1ormA2 THR 92 HA 0.12 -0.11 0.19 -0.75 4.39 3.84 1ormA2 THR 92 HB 0.09 0.15 -0.58 -0.04 4.32 3.94 1ormA2 THR 92 HG23 0.06 -0.04 -0.12 -0.04 1.22 1.08 1ormA2 THR 93 H 0.05 0.71 0.25 -0.55 8.28 8.74 1ormA2 THR 93 HA -0.05 -0.05 0.41 -0.75 4.39 3.94 1ormA2 THR 93 HB 0.05 0.19 0.27 -0.04 4.32 4.79 1ormA2 THR 93 HG23 -0.10 -0.01 -0.00 -0.04 1.22 1.06 1ormA2 GLU 94 H 0.04 0.38 -0.73 -0.55 8.60 7.74 1ormA2 GLU 94 HA -0.08 -0.02 0.24 -0.75 4.29 3.68 1ormA2 GLU 94 HB2 -0.17 0.02 -0.39 -0.04 2.09 1.51 1ormA2 GLU 94 HB3 -0.36 -0.02 0.19 -0.04 1.99 1.75 1ormA2 GLU 94 HG2 -0.12 -0.06 0.08 -0.04 2.34 2.20 1ormA2 GLU 94 HG3 -0.08 0.08 0.26 -0.04 2.34 2.56 1ormA2 TYR 95 H 0.07 0.19 0.09 -0.55 8.29 8.09 1ormA2 TYR 95 HA -0.03 0.13 0.35 -0.75 4.56 4.26 1ormA2 TYR 95 HB2 0.06 -0.04 -0.35 -0.04 3.06 2.69 1ormA2 TYR 95 HB3 -0.01 0.04 -0.12 -0.04 2.98 2.85 1ormA2 TYR 95 HD2 -0.06 -0.04 0.03 -0.04 7.15 7.03 1ormA2 TYR 95 HE2 -0.12 -0.05 0.02 -0.04 6.85 6.66 1ormA2 PRO 96 HA 0.07 0.06 0.53 -0.51 4.44 4.59 1ormA2 PRO 96 HB2 0.03 0.06 0.14 -0.04 2.28 2.48 1ormA2 PRO 96 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 1ormA2 PRO 96 HG2 -0.02 0.07 0.09 -0.04 2.03 2.13 1ormA2 PRO 96 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 1ormA2 PRO 96 HD2 0.00 0.15 0.09 -0.04 3.68 3.89 1ormA2 PRO 96 HD3 0.26 0.14 0.16 -0.04 3.65 4.17 1ormA2 THR 97 H 0.08 0.29 0.22 -0.55 8.28 8.33 1ormA2 THR 97 HA 0.05 -0.08 0.31 -0.75 4.39 3.92 1ormA2 THR 97 HB -0.03 -0.06 0.11 -0.04 4.32 4.31 1ormA2 THR 97 HG23 0.00 -0.00 -0.15 -0.04 1.22 1.03 1ormA2 TYR 98 H 0.20 0.08 -0.23 -0.55 8.29 7.79 1ormA2 TYR 98 HA -0.01 0.25 0.86 -0.75 4.56 4.90 1ormA2 TYR 98 HB2 0.02 -0.04 -0.33 -0.04 3.06 2.67 1ormA2 TYR 98 HB3 0.16 0.02 0.03 -0.04 2.98 3.15 1ormA2 TYR 98 HD2 0.01 0.02 -0.03 -0.04 7.15 7.11 1ormA2 TYR 98 HE2 -0.06 -0.01 -0.01 -0.04 6.85 6.72 1ormA2 LYS 99 H -0.04 0.09 -0.12 -0.55 8.42 7.80 1ormA2 LYS 99 HA 0.05 -0.02 0.49 -0.75 4.32 4.09 1ormA2 LYS 99 HB2 0.01 -0.07 0.21 -0.04 1.87 1.98 1ormA2 LYS 99 HB3 -0.04 -0.09 0.31 -0.04 1.79 1.93 1ormA2 LYS 99 HG2 -0.09 -0.03 -0.13 -0.04 1.46 1.17 1ormA2 LYS 99 HG3 -0.08 0.03 0.07 -0.04 1.46 1.44 1ormA2 LYS 99 HD2 -0.11 -0.03 0.07 -0.04 1.69 1.57 1ormA2 LYS 99 HD3 -0.17 0.05 0.00 -0.04 1.68 1.52 1ormA2 LYS 99 HE2 -0.09 -0.04 -0.01 -0.04 2.99 2.81 1ormA2 LYS 99 HE3 -0.16 -0.01 -0.03 -0.04 2.99 2.75 1ormA2 ASN 100 H 0.05 0.05 0.16 -0.55 8.53 8.24 1ormA2 ASN 100 HA 0.04 0.18 0.32 -0.75 4.76 4.55 1ormA2 ASN 100 HB2 0.06 -0.06 0.10 -0.04 2.88 2.94 1ormA2 ASN 100 HB3 0.05 -0.10 -0.16 -0.04 2.79 2.54 1ormA2 ASN 100 HD21 0.06 -0.07 -0.02 -0.04 7.03 6.96 1ormA2 ASN 100 HD22 0.03 0.03 -0.02 -0.04 7.74 7.75 1ormA2 ASP 101 H -0.01 -0.17 -0.70 -0.55 8.40 6.97 1ormA2 ASP 101 HA 0.01 -0.14 0.24 -0.75 4.63 3.99 1ormA2 ASP 101 HB2 -0.15 0.22 -0.39 -0.04 2.71 2.35 1ormA2 ASP 101 HB3 -0.05 0.02 0.15 -0.04 2.70 2.77 1ormA2 THR 102 H 0.07 -0.15 -0.04 -0.55 8.28 7.61 1ormA2 THR 102 HA 0.05 0.22 0.53 -0.75 4.39 4.44 1ormA2 THR 102 HB 0.07 -0.18 -0.14 -0.04 4.32 4.03 1ormA2 THR 102 HG23 0.06 0.00 -0.13 -0.04 1.22 1.12 1ormA2 SER 103 H 0.11 0.04 0.06 -0.55 8.46 8.12 1ormA2 SER 103 HA 0.13 0.08 0.29 -0.75 4.49 4.24 1ormA2 SER 103 HB2 0.20 0.02 0.06 -0.04 3.95 4.19 1ormA2 SER 103 HB3 0.19 0.02 0.03 -0.04 3.93 4.14 1ormA2 ASP 104 H 0.20 0.00 -0.07 -0.55 8.40 7.98 1ormA2 ASP 104 HA -0.04 -0.02 0.33 -0.75 4.63 4.15 1ormA2 ASP 104 HB2 0.08 0.26 -0.53 -0.04 2.71 2.48 1ormA2 ASP 104 HB3 0.11 0.05 0.19 -0.04 2.70 3.00 1ormA2 TYR 105 H 0.19 0.76 -0.14 -0.55 8.29 8.54 1ormA2 TYR 105 HA -0.05 0.20 0.81 -0.75 4.56 4.76 1ormA2 TYR 105 HB2 0.07 0.02 0.10 -0.04 3.06 3.21 1ormA2 TYR 105 HB3 0.05 -0.01 0.16 -0.04 2.98 3.14 1ormA2 TYR 105 HD2 -0.09 0.01 -0.05 -0.04 7.15 6.97 1ormA2 TYR 105 HE2 -0.09 -0.01 -0.03 -0.04 6.85 6.68 1ormA2 GLY 106 H 0.14 0.28 -0.10 -0.55 8.43 8.20 1ormA2 GLY 106 HA2 0.24 -0.05 0.37 -0.51 4.01 4.06 1ormA2 GLY 106 HA3 0.21 0.00 0.27 -0.51 4.01 3.98 1ormA2 PHE 107 H 0.36 0.04 0.20 -0.55 8.34 8.38 1ormA2 PHE 107 HA 0.14 0.23 0.92 -0.75 4.62 5.15 1ormA2 PHE 107 HB2 0.10 -0.13 0.26 -0.04 3.15 3.34 1ormA2 PHE 107 HB3 0.18 -0.00 0.07 -0.04 3.06 3.26 1ormA2 PHE 107 HD2 0.18 0.03 0.02 -0.04 7.28 7.47 1ormA2 PHE 107 HE2 0.05 0.00 0.01 -0.04 7.38 7.40 1ormA2 PHE 107 HZ -0.00 -0.01 0.00 -0.04 7.32 7.27 1ormA2 SER 108 H -0.08 0.30 0.06 -0.55 8.46 8.19 1ormA2 SER 108 HA 0.05 0.20 1.00 -0.75 4.49 4.98 1ormA2 SER 108 HB2 -0.03 0.02 -0.09 -0.04 3.95 3.81 1ormA2 SER 108 HB3 0.02 -0.04 -0.21 -0.04 3.93 3.66 1ormA2 TYR 109 H 0.09 0.22 0.15 -0.55 8.29 8.21 1ormA2 TYR 109 HA -0.05 0.23 0.95 -0.75 4.56 4.93 1ormA2 TYR 109 HB2 -0.09 -0.02 0.05 -0.04 3.06 2.97 1ormA2 TYR 109 HB3 -0.12 -0.01 -0.03 -0.04 2.98 2.78 1ormA2 TYR 109 HD2 0.12 -0.12 -0.12 -0.04 7.15 6.99 1ormA2 TYR 109 HE2 0.08 -0.02 -0.06 -0.04 6.85 6.81 1ormA2 GLY 110 H 0.03 0.18 0.19 -0.55 8.43 8.28 1ormA2 GLY 110 HA2 -0.25 0.20 0.75 -0.51 4.01 4.19 1ormA2 GLY 110 HA3 -0.08 0.04 0.16 -0.51 4.01 3.62 1ormA2 ALA 111 H -0.03 0.04 0.26 -0.55 8.40 8.12 1ormA2 ALA 111 HA 0.11 0.08 0.77 -0.75 4.34 4.55 1ormA2 ALA 111 HB3 0.14 0.04 0.10 -0.04 1.41 1.65 1ormA2 GLY 112 H 0.14 0.13 -0.02 -0.55 8.43 8.14 1ormA2 GLY 112 HA2 -0.01 0.17 0.70 -0.51 4.01 4.36 1ormA2 GLY 112 HA3 0.05 0.08 0.24 -0.51 4.01 3.86 1ormA2 LEU 113 H -0.18 0.39 -0.05 -0.55 8.37 7.99 1ormA2 LEU 113 HA -0.01 0.16 0.97 -0.75 4.35 4.71 1ormA2 LEU 113 HB2 -0.06 -0.08 -0.09 -0.04 1.64 1.38 1ormA2 LEU 113 HB3 -0.30 0.04 0.07 -0.04 1.64 1.41 1ormA2 LEU 113 HG 0.02 0.00 -0.04 -0.04 1.64 1.59 1ormA2 LEU 113 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.86 1ormA2 LEU 113 HD23 0.06 0.01 -0.03 -0.04 0.89 0.89 1ormA2 GLN 114 H 0.04 0.22 0.16 -0.55 8.47 8.34 1ormA2 GLN 114 HA -0.01 0.28 1.00 -0.75 4.36 4.88 1ormA2 GLN 114 HB2 0.03 -0.00 -0.06 -0.04 2.15 2.08 1ormA2 GLN 114 HB3 0.01 -0.01 -0.17 -0.04 2.02 1.80 1ormA2 GLN 114 HG2 0.05 -0.02 0.16 -0.04 2.40 2.55 1ormA2 GLN 114 HG3 0.04 0.02 -0.08 -0.04 2.39 2.33 1ormA2 GLN 114 HE21 0.05 0.02 -0.08 -0.04 6.97 6.91 1ormA2 GLN 114 HE22 0.05 0.01 -0.08 -0.04 7.69 7.62 1ormA2 PHE 115 H 0.14 0.29 0.02 -0.55 8.34 8.25 1ormA2 PHE 115 HA 0.01 0.06 0.59 -0.75 4.62 4.52 1ormA2 PHE 115 HB2 0.03 -0.03 -0.38 -0.04 3.15 2.73 1ormA2 PHE 115 HB3 0.05 0.03 0.16 -0.04 3.06 3.27 1ormA2 PHE 115 HD2 0.02 0.04 -0.02 -0.04 7.28 7.28 1ormA2 PHE 115 HE2 -0.01 -0.00 0.00 -0.04 7.38 7.33 1ormA2 PHE 115 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 1ormA2 ASN 116 H -0.10 0.17 -0.02 -0.55 8.53 8.03 1ormA2 ASN 116 HA 0.03 0.15 0.46 -0.75 4.76 4.65 1ormA2 ASN 116 HB2 0.08 0.15 -0.19 -0.04 2.88 2.89 1ormA2 ASN 116 HB3 0.03 -0.09 0.05 -0.04 2.79 2.73 1ormA2 ASN 116 HD21 0.09 0.11 0.19 -0.04 7.03 7.38 1ormA2 ASN 116 HD22 0.05 -0.02 0.03 -0.04 7.74 7.75 1ormA2 PRO 117 HA -0.06 0.05 0.54 -0.51 4.44 4.46 1ormA2 PRO 117 HB2 -0.03 0.04 0.21 -0.04 2.28 2.45 1ormA2 PRO 117 HB3 -0.07 0.03 0.11 -0.04 2.02 2.04 1ormA2 PRO 117 HG2 -0.01 0.06 0.12 -0.04 2.03 2.16 1ormA2 PRO 117 HG3 -0.04 0.05 0.08 -0.04 2.03 2.07 1ormA2 PRO 117 HD2 0.01 0.16 0.13 -0.04 3.68 3.93 1ormA2 PRO 117 HD3 -0.04 0.12 0.11 -0.04 3.65 3.80 1ormA2 MET 118 H -0.02 0.42 0.07 -0.55 8.47 8.40 1ormA2 MET 118 HA -0.00 0.04 0.48 -0.75 4.52 4.28 1ormA2 MET 118 HB2 -0.00 -0.02 -0.35 -0.04 2.15 1.74 1ormA2 MET 118 HB3 -0.01 0.09 0.18 -0.04 2.03 2.25 1ormA2 MET 118 HG2 0.00 -0.08 0.06 -0.04 2.63 2.57 1ormA2 MET 118 HG3 -0.00 0.21 0.31 -0.04 2.56 3.04 1ormA2 MET 118 HE3 0.00 0.03 0.04 -0.04 2.10 2.14 1ormA2 GLU 119 H 0.00 0.19 0.08 -0.55 8.60 8.33 1ormA2 GLU 119 HA 0.01 0.08 0.30 -0.75 4.29 3.93 1ormA2 GLU 119 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 1ormA2 GLU 119 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 1ormA2 GLU 119 HG2 0.04 0.03 0.02 -0.04 2.34 2.38 1ormA2 GLU 119 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 1ormA2 ASN 120 H 0.01 0.02 -0.44 -0.55 8.53 7.56 1ormA2 ASN 120 HA 0.03 0.04 0.36 -0.75 4.76 4.43 1ormA2 ASN 120 HB2 0.02 -0.04 0.06 -0.04 2.88 2.88 1ormA2 ASN 120 HB3 0.01 0.04 -0.05 -0.04 2.79 2.75 1ormA2 ASN 120 HD21 0.03 -0.00 -0.03 -0.04 7.03 6.98 1ormA2 ASN 120 HD22 0.06 0.00 -0.01 -0.04 7.74 7.75 1ormA2 VAL 121 H -0.02 0.60 -0.52 -0.55 8.24 7.74 1ormA2 VAL 121 HA -0.14 0.06 0.54 -0.75 4.13 3.83 1ormA2 VAL 121 HB -0.16 0.15 0.02 -0.04 2.12 2.09 1ormA2 VAL 121 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 1ormA2 VAL 121 HG23 -0.08 0.01 -0.12 -0.04 0.95 0.72 1ormA2 ALA 122 H -0.05 0.05 0.11 -0.55 8.40 7.96 1ormA2 ALA 122 HA 0.00 0.19 0.78 -0.75 4.34 4.55 1ormA2 ALA 122 HB3 0.01 -0.02 -0.02 -0.04 1.41 1.34 1ormA2 LEU 123 H 0.05 0.13 0.04 -0.55 8.37 8.04 1ormA2 LEU 123 HA 0.07 0.36 0.95 -0.75 4.35 4.97 1ormA2 LEU 123 HB2 0.08 -0.04 0.08 -0.04 1.64 1.72 1ormA2 LEU 123 HB3 0.12 0.03 0.03 -0.04 1.64 1.78 1ormA2 LEU 123 HG 0.05 0.13 -0.08 -0.04 1.64 1.69 1ormA2 LEU 123 HD13 0.02 -0.02 -0.29 -0.04 0.93 0.60 1ormA2 LEU 123 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 1ormA2 ASP 124 H 0.08 0.31 0.13 -0.55 8.40 8.37 1ormA2 ASP 124 HA -0.04 0.32 1.05 -0.75 4.63 5.20 1ormA2 ASP 124 HB2 -0.07 -0.01 0.06 -0.04 2.71 2.65 1ormA2 ASP 124 HB3 -0.02 -0.04 -0.09 -0.04 2.70 2.51 1ormA2 PHE 125 H -0.36 0.35 0.25 -0.55 8.34 8.03 1ormA2 PHE 125 HA 0.08 -0.03 0.47 -0.75 4.62 4.39 1ormA2 PHE 125 HB2 0.16 0.02 0.02 -0.04 3.15 3.30 1ormA2 PHE 125 HB3 0.15 0.22 -0.23 -0.04 3.06 3.16 1ormA2 PHE 125 HD2 0.12 0.02 -0.35 -0.04 7.28 7.02 1ormA2 PHE 125 HE2 0.09 -0.01 -0.03 -0.04 7.38 7.39 1ormA2 PHE 125 HZ 0.07 -0.02 -0.03 -0.04 7.32 7.30 1ormA2 SER 126 H 0.19 0.22 0.17 -0.55 8.46 8.49 1ormA2 SER 126 HA 0.20 0.18 1.00 -0.75 4.49 5.12 1ormA2 SER 126 HB2 -0.05 -0.15 0.11 -0.04 3.95 3.82 1ormA2 SER 126 HB3 0.01 0.31 -0.08 -0.04 3.93 4.12 1ormA2 TYR 127 H 0.14 0.06 0.25 -0.55 8.29 8.18 1ormA2 TYR 127 HA -0.15 0.24 1.04 -0.75 4.56 4.94 1ormA2 TYR 127 HB2 -0.20 0.05 0.04 -0.04 3.06 2.92 1ormA2 TYR 127 HB3 -0.11 0.02 0.05 -0.04 2.98 2.90 1ormA2 TYR 127 HD2 -0.04 -0.01 -0.03 -0.04 7.15 7.03 1ormA2 TYR 127 HE2 -0.09 -0.01 -0.00 -0.04 6.85 6.71 1ormA2 GLU 128 H -0.08 0.20 0.15 -0.55 8.60 8.32 1ormA2 GLU 128 HA -0.18 0.33 1.12 -0.75 4.29 4.80 1ormA2 GLU 128 HB2 -0.09 -0.03 -0.07 -0.04 2.09 1.85 1ormA2 GLU 128 HB3 -0.06 -0.04 -0.01 -0.04 1.99 1.84 1ormA2 GLU 128 HG2 -0.02 0.06 -0.03 -0.04 2.34 2.31 1ormA2 GLU 128 HG3 -0.06 0.00 0.16 -0.04 2.34 2.41 1ormA2 GLN 129 H -0.03 0.21 0.22 -0.55 8.47 8.32 1ormA2 GLN 129 HA 0.01 0.19 1.03 -0.75 4.36 4.83 1ormA2 GLN 129 HB2 0.03 -0.02 -0.00 -0.04 2.15 2.11 1ormA2 GLN 129 HB3 0.07 0.06 -0.03 -0.04 2.02 2.09 1ormA2 GLN 129 HG2 0.09 0.06 0.02 -0.04 2.40 2.53 1ormA2 GLN 129 HG3 0.04 -0.01 0.13 -0.04 2.39 2.50 1ormA2 GLN 129 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 1ormA2 GLN 129 HE22 -0.05 0.03 -0.04 -0.04 7.69 7.58 1ormA2 SER 130 H 0.01 0.06 0.24 -0.55 8.46 8.22 1ormA2 SER 130 HA 0.06 0.35 1.10 -0.75 4.49 5.25 1ormA2 SER 130 HB2 0.00 0.03 0.06 -0.04 3.95 3.99 1ormA2 SER 130 HB3 0.02 -0.15 0.02 -0.04 3.93 3.78 1ormA2 ARG 131 H 0.05 0.27 0.14 -0.55 8.46 8.38 1ormA2 ARG 131 HA -0.01 0.16 0.89 -0.75 4.34 4.63 1ormA2 ARG 131 HB2 -0.06 0.04 0.16 -0.04 1.90 2.00 1ormA2 ARG 131 HB3 -0.05 0.07 0.27 -0.04 1.80 2.05 1ormA2 ARG 131 HG2 -0.07 0.02 0.07 -0.04 1.67 1.65 1ormA2 ARG 131 HG3 -0.07 -0.04 -0.11 -0.04 1.67 1.41 1ormA2 ARG 131 HD2 -0.30 0.01 0.00 -0.04 3.22 2.89 1ormA2 ARG 131 HD3 -0.26 0.04 0.05 -0.04 3.22 3.01 1ormA2 ILE 132 H 0.03 0.03 -0.54 -0.55 8.25 7.22 1ormA2 ILE 132 HA 0.04 0.31 0.79 -0.75 4.18 4.58 1ormA2 ILE 132 HB 0.05 0.08 0.08 -0.04 1.89 2.07 1ormA2 ILE 132 HG12 0.04 -0.12 -0.03 -0.04 1.49 1.33 1ormA2 ILE 132 HG13 0.03 0.01 -0.09 -0.04 1.21 1.12 1ormA2 ILE 132 HG23 0.09 0.02 -0.10 -0.04 0.93 0.89 1ormA2 ILE 132 HD13 0.03 0.01 -0.03 -0.04 0.88 0.86 1ormA2 ARG 133 H 0.01 0.24 -0.46 -0.55 8.46 7.70 1ormA2 ARG 133 HA 0.01 0.05 0.23 -0.75 4.34 3.87 1ormA2 ARG 133 HB2 0.03 0.08 -0.34 -0.04 1.90 1.62 1ormA2 ARG 133 HB3 0.02 0.03 0.24 -0.04 1.80 2.04 1ormA2 ARG 133 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 1ormA2 ARG 133 HG3 0.02 0.02 -0.06 -0.04 1.67 1.61 1ormA2 ARG 133 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1ormA2 ARG 133 HD3 0.01 0.01 -0.00 -0.04 3.22 3.20 1ormA2 SER 134 H 0.01 -0.05 -0.21 -0.55 8.46 7.67 1ormA2 SER 134 HA 0.01 0.33 0.91 -0.75 4.49 4.99 1ormA2 SER 134 HB2 0.01 -0.12 -0.06 -0.04 3.95 3.74 1ormA2 SER 134 HB3 0.00 -0.24 -0.01 -0.04 3.93 3.64 1ormA2 VAL 135 H 0.00 0.30 0.24 -0.55 8.24 8.23 1ormA2 VAL 135 HA -0.00 -0.00 0.44 -0.75 4.13 3.81 1ormA2 VAL 135 HB -0.01 0.03 0.20 -0.04 2.12 2.30 1ormA2 VAL 135 HG13 -0.01 -0.05 0.02 -0.04 0.97 0.89 1ormA2 VAL 135 HG23 -0.00 0.03 -0.19 -0.04 0.95 0.74 1ormA2 ASP 136 H -0.01 -0.13 -0.40 -0.55 8.40 7.31 1ormA2 ASP 136 HA -0.01 0.25 0.67 -0.75 4.63 4.79 1ormA2 ASP 136 HB2 0.00 0.34 -0.16 -0.04 2.71 2.85 1ormA2 ASP 136 HB3 0.00 -0.33 -0.00 -0.04 2.70 2.33 1ormA2 VAL 137 H -0.02 0.08 0.03 -0.55 8.24 7.78 1ormA2 VAL 137 HA -0.02 0.18 0.95 -0.75 4.13 4.48 1ormA2 VAL 137 HB -0.02 -0.08 0.29 -0.04 2.12 2.26 1ormA2 VAL 137 HG13 -0.04 0.11 -0.13 -0.04 0.97 0.87 1ormA2 VAL 137 HG23 -0.02 -0.05 0.00 -0.04 0.95 0.84 1ormA2 GLY 138 H -0.02 0.60 0.29 -0.55 8.43 8.75 1ormA2 GLY 138 HA2 -0.23 0.09 0.59 -0.51 4.01 3.95 1ormA2 GLY 138 HA3 -0.05 0.01 0.31 -0.51 4.01 3.76 1ormA2 THR 139 H -0.43 0.23 0.08 -0.55 8.28 7.60 1ormA2 THR 139 HA -0.00 0.01 0.63 -0.75 4.39 4.28 1ormA2 THR 139 HB -0.11 -0.12 0.21 -0.04 4.32 4.25 1ormA2 THR 139 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 1ormA2 TRP 140 H 0.22 0.13 -0.05 -0.55 7.97 7.72 1ormA2 TRP 140 HA 0.03 0.23 0.96 -0.75 4.62 5.08 1ormA2 TRP 140 HB2 0.00 -0.02 0.09 -0.04 3.23 3.27 1ormA2 TRP 140 HB3 -0.01 0.07 0.23 -0.04 3.23 3.48 1ormA2 TRP 140 HD1 -0.23 0.06 0.03 -0.04 7.22 7.04 1ormA2 TRP 140 HE1 -0.22 -0.00 -0.02 -0.04 10.20 9.91 1ormA2 TRP 140 HE3 -0.01 0.01 -0.04 -0.04 7.59 7.52 1ormA2 TRP 140 HZ2 -0.08 0.01 -0.02 -0.04 7.44 7.31 1ormA2 TRP 140 HZ3 -0.01 -0.00 -0.01 -0.04 7.13 7.06 1ormA2 TRP 140 HH2 -0.03 0.01 -0.02 -0.04 7.19 7.11 1ormA2 ILE 141 H 0.15 0.06 -0.21 -0.55 8.25 7.71 1ormA2 ILE 141 HA 0.20 0.30 0.50 -0.75 4.18 4.44 1ormA2 ILE 141 HB 0.22 -0.09 0.02 -0.04 1.89 2.00 1ormA2 ILE 141 HG12 0.09 0.04 -0.01 -0.04 1.49 1.56 1ormA2 ILE 141 HG13 0.17 0.03 -0.22 -0.04 1.21 1.16 1ormA2 ILE 141 HG23 0.12 -0.01 -0.09 -0.04 0.93 0.91 1ormA2 ILE 141 HD13 0.08 -0.01 -0.12 -0.04 0.88 0.79 1ormA2 ALA 142 H 0.20 0.03 0.05 -0.55 8.40 8.14 1ormA2 ALA 142 HA 0.19 0.37 0.73 -0.75 4.34 4.88 1ormA2 ALA 142 HB3 0.13 0.02 -0.00 -0.04 1.41 1.52 1ormA2 GLY 143 H 0.15 0.28 0.07 -0.55 8.43 8.38 1ormA2 GLY 143 HA2 0.15 0.27 0.64 -0.51 4.01 4.56 1ormA2 GLY 143 HA3 0.11 -0.07 0.32 -0.51 4.01 3.86 1ormA2 VAL 144 H 0.05 0.52 0.35 -0.55 8.24 8.61 1ormA2 VAL 144 HA -0.03 0.21 0.86 -0.75 4.13 4.42 1ormA2 VAL 144 HB -0.10 0.05 0.07 -0.04 2.12 2.09 1ormA2 VAL 144 HG13 0.01 0.14 -0.17 -0.04 0.97 0.92 1ormA2 VAL 144 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 1ormA2 GLY 145 H -0.09 0.17 0.15 -0.55 8.43 8.11 1ormA2 GLY 145 HA2 0.06 0.14 0.99 -0.51 4.01 4.68 1ormA2 GLY 145 HA3 0.02 -0.11 0.35 -0.51 4.01 3.77 1ormA2 TYR 146 H 0.16 0.09 -0.15 -0.55 8.29 7.84 1ormA2 TYR 146 HA 0.02 0.28 0.80 -0.75 4.56 4.91 1ormA2 TYR 146 HB2 -0.01 0.08 0.05 -0.04 3.06 3.14 1ormA2 TYR 146 HB3 -0.01 0.01 -0.08 -0.04 2.98 2.87 1ormA2 TYR 146 HD2 -0.01 0.03 -0.07 -0.04 7.15 7.06 1ormA2 TYR 146 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 1ormA2 ARG 147 H 0.13 0.31 0.07 -0.55 8.46 8.42 1ormA2 ARG 147 HA 0.09 0.10 0.90 -0.75 4.34 4.68 1ormA2 ARG 147 HB2 0.05 0.03 -0.04 -0.04 1.90 1.90 1ormA2 ARG 147 HB3 0.09 0.03 0.13 -0.04 1.80 2.01 1ormA2 ARG 147 HG2 0.09 -0.01 -0.27 -0.04 1.67 1.44 1ormA2 ARG 147 HG3 0.05 0.05 -0.08 -0.04 1.67 1.64 1ormA2 ARG 147 HD2 0.02 0.00 -0.04 -0.04 3.22 3.16 1ormA2 ARG 147 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.14 1ormA2 PHE 148 H 0.11 0.13 -0.14 -0.55 8.34 7.89 1ormA2 PHE 148 HA -0.02 0.06 0.15 -0.75 4.62 4.05 1ormA2 PHE 148 HB2 -0.02 0.00 -0.07 -0.04 3.15 3.02 1ormA2 PHE 148 HB3 0.00 0.17 -0.50 -0.04 3.06 2.70 1ormA2 PHE 148 HD2 -0.00 0.06 0.06 -0.04 7.28 7.36 1ormA2 PHE 148 HE2 -0.00 -0.00 0.01 -0.04 7.38 7.35 1ormA2 PHE 148 HZ -0.00 -0.01 0.01 -0.04 7.32 7.28