============================================================================= 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 -10.948 -6.711 6.363 -99.200 -91.000 PHE 24 1.000 -11.793 -5.547 -0.131 -99.200 -91.000 TYR 28 0.840 -8.881 -15.701 -9.209 -99.200 -91.000 TYR 30 0.840 -0.968 -17.667 -14.988 -99.200 -91.000 PHE 43 1.000 -7.791 -1.851 -8.882 -99.200 -91.000 TYR 45 0.840 -2.052 -2.726 1.803 -99.200 -91.000 TYR 57 0.840 -3.010 12.344 4.187 -99.200 -91.000 TYR 62 0.840 1.288 2.553 -0.701 -99.200 -91.000 TYR 63 0.840 -1.985 0.688 -8.551 -99.200 -91.000 TYR 71 0.840 12.035 -22.731 -5.583 -99.200 -91.000 TRP 76 1.040 -0.723 -28.980 0.673 -99.200 -91.000 TRP6 76 1.020 -1.097 -30.074 2.717 -99.200 -91.000 TYR 80 0.840 11.104 -16.754 -1.618 -99.200 -91.000 TYR 87 0.840 3.611 5.659 -10.725 -99.200 -91.000 PHE 90 1.000 2.750 12.693 -1.663 -99.200 -91.000 TYR 95 0.840 -3.460 26.021 1.108 -99.200 -91.000 TYR 98 0.840 -2.679 20.648 -8.225 -99.200 -91.000 TYR 105 0.840 13.670 5.706 -2.734 -99.200 -91.000 PHE 107 1.000 12.408 -1.785 0.141 -99.200 -91.000 TYR 109 0.840 10.519 -5.753 5.204 -99.200 -91.000 PHE 115 1.000 1.770 -21.786 12.946 -99.200 -91.000 PHE 125 1.000 3.752 -15.269 13.003 -99.200 -91.000 TYR 127 0.840 8.415 -8.696 8.895 -99.200 -91.000 TRP 140 1.040 0.088 -7.832 15.710 -99.200 -91.000 TRP6 140 1.020 1.972 -6.457 15.979 -99.200 -91.000 TYR 146 0.840 -12.531 -19.119 -1.943 -99.200 -91.000 PHE 148 1.000 -3.896 -27.299 -3.014 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ormA20 ALA 1 H -0.02 0.00 -0.09 -0.55 8.40 7.74 1ormA20 ALA 1 HA 0.01 -0.10 0.12 -0.75 4.34 3.62 1ormA20 ALA 1 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32 1ormA20 THR 2 H 0.02 0.12 -0.02 -0.55 8.28 7.85 1ormA20 THR 2 HA -0.02 0.06 0.25 -0.75 4.39 3.92 1ormA20 THR 2 HB 0.15 0.01 -0.09 -0.04 4.32 4.34 1ormA20 THR 2 HG23 -0.19 -0.01 0.01 -0.04 1.22 1.00 1ormA20 SER 3 H 0.00 0.10 0.18 -0.55 8.46 8.20 1ormA20 SER 3 HA -0.10 0.19 0.85 -0.75 4.49 4.69 1ormA20 SER 3 HB2 -0.05 -0.07 0.09 -0.04 3.95 3.88 1ormA20 SER 3 HB3 -0.06 0.01 0.24 -0.04 3.93 4.08 1ormA20 THR 4 H -0.15 0.30 -0.22 -0.55 8.28 7.66 1ormA20 THR 4 HA -0.45 0.17 0.73 -0.75 4.39 4.09 1ormA20 THR 4 HB -0.09 -0.23 -0.59 -0.04 4.32 3.37 1ormA20 THR 4 HG23 -0.07 0.01 -0.23 -0.04 1.22 0.89 1ormA20 VAL 5 H -0.33 0.06 0.15 -0.55 8.24 7.58 1ormA20 VAL 5 HA -0.16 0.25 0.92 -0.75 4.13 4.38 1ormA20 VAL 5 HB -0.17 0.02 -0.02 -0.04 2.12 1.91 1ormA20 VAL 5 HG13 0.08 -0.03 0.08 -0.04 0.97 1.06 1ormA20 VAL 5 HG23 -0.03 0.01 0.01 -0.04 0.95 0.90 1ormA20 THR 6 H -0.08 0.23 0.02 -0.55 8.28 7.90 1ormA20 THR 6 HA -0.06 0.04 0.84 -0.75 4.39 4.45 1ormA20 THR 6 HB -0.07 0.03 0.08 -0.04 4.32 4.32 1ormA20 THR 6 HG23 -0.06 -0.01 -0.12 -0.04 1.22 0.98 1ormA20 GLY 7 H -0.09 0.14 0.03 -0.55 8.43 7.96 1ormA20 GLY 7 HA2 -0.28 0.16 0.98 -0.51 4.01 4.36 1ormA20 GLY 7 HA3 -0.26 0.08 0.30 -0.51 4.01 3.62 1ormA20 GLY 8 H -0.38 0.25 0.21 -0.55 8.43 7.96 1ormA20 GLY 8 HA2 -0.21 0.26 0.71 -0.51 4.01 4.26 1ormA20 GLY 8 HA3 -0.13 0.03 0.20 -0.51 4.01 3.60 1ormA20 TYR 9 H 0.11 0.24 0.16 -0.55 8.29 8.24 1ormA20 TYR 9 HA 0.00 0.19 0.97 -0.75 4.56 4.97 1ormA20 TYR 9 HB2 0.02 -0.03 0.13 -0.04 3.06 3.13 1ormA20 TYR 9 HB3 0.01 0.08 0.01 -0.04 2.98 3.04 1ormA20 TYR 9 HD2 0.03 0.02 -0.00 -0.04 7.15 7.16 1ormA20 TYR 9 HE2 0.09 0.01 -0.06 -0.04 6.85 6.85 1ormA20 ALA 10 H 0.05 0.23 0.21 -0.55 8.40 8.34 1ormA20 ALA 10 HA 0.08 0.17 0.97 -0.75 4.34 4.80 1ormA20 ALA 10 HB3 0.03 -0.01 -0.05 -0.04 1.41 1.35 1ormA20 GLN 11 H 0.06 0.34 0.24 -0.55 8.47 8.56 1ormA20 GLN 11 HA -0.00 0.04 0.27 -0.75 4.36 3.91 1ormA20 GLN 11 HB2 0.00 0.12 0.19 -0.04 2.15 2.42 1ormA20 GLN 11 HB3 0.01 0.18 -0.29 -0.04 2.02 1.88 1ormA20 GLN 11 HG2 0.04 0.03 -0.31 -0.04 2.40 2.12 1ormA20 GLN 11 HG3 0.02 0.03 -0.29 -0.04 2.39 2.12 1ormA20 GLN 11 HE21 0.00 0.03 -0.09 -0.04 6.97 6.88 1ormA20 GLN 11 HE22 -0.02 -0.00 -0.06 -0.04 7.69 7.57 1ormA20 SER 12 H 0.00 0.32 0.09 -0.55 8.46 8.32 1ormA20 SER 12 HA 0.00 0.02 0.40 -0.75 4.49 4.16 1ormA20 SER 12 HB2 0.02 -0.00 -0.29 -0.04 3.95 3.64 1ormA20 SER 12 HB3 0.03 0.02 0.48 -0.04 3.93 4.43 1ormA20 ASP 13 H 0.05 0.55 -0.07 -0.55 8.40 8.38 1ormA20 ASP 13 HA 0.02 0.18 0.73 -0.75 4.63 4.81 1ormA20 ASP 13 HB2 0.09 -0.00 0.30 -0.04 2.71 3.05 1ormA20 ASP 13 HB3 0.06 0.06 0.07 -0.04 2.70 2.85 1ormA20 ALA 14 H 0.02 0.22 -0.24 -0.55 8.40 7.85 1ormA20 ALA 14 HA 0.01 0.14 0.45 -0.75 4.34 4.19 1ormA20 ALA 14 HB3 -0.01 0.00 -0.22 -0.04 1.41 1.14 1ormA20 GLN 15 H 0.03 0.26 -0.10 -0.55 8.47 8.11 1ormA20 GLN 15 HA 0.04 0.04 0.40 -0.75 4.36 4.09 1ormA20 GLN 15 HB2 0.05 -0.05 -0.27 -0.04 2.15 1.85 1ormA20 GLN 15 HB3 0.05 0.09 0.34 -0.04 2.02 2.46 1ormA20 GLN 15 HG2 0.05 0.04 -0.10 -0.04 2.40 2.35 1ormA20 GLN 15 HG3 0.05 -0.00 0.01 -0.04 2.39 2.41 1ormA20 GLN 15 HE21 0.05 0.02 -0.04 -0.04 6.97 6.97 1ormA20 GLN 15 HE22 0.07 -0.00 -0.03 -0.04 7.69 7.69 1ormA20 GLY 16 H 0.03 0.49 -0.07 -0.55 8.43 8.33 1ormA20 GLY 16 HA2 0.02 0.21 0.81 -0.51 4.01 4.54 1ormA20 GLY 16 HA3 0.03 0.02 0.29 -0.51 4.01 3.84 1ormA20 GLN 17 H 0.02 0.08 0.12 -0.55 8.47 8.15 1ormA20 GLN 17 HA 0.01 0.14 0.35 -0.75 4.36 4.11 1ormA20 GLN 17 HB2 0.01 0.08 -0.39 -0.04 2.15 1.80 1ormA20 GLN 17 HB3 0.01 -0.03 0.19 -0.04 2.02 2.15 1ormA20 GLN 17 HG2 -0.00 -0.07 0.15 -0.04 2.40 2.43 1ormA20 GLN 17 HG3 -0.00 0.16 0.26 -0.04 2.39 2.77 1ormA20 GLN 17 HE21 -0.00 -0.04 0.07 -0.04 6.97 6.96 1ormA20 GLN 17 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.68 1ormA20 MET 18 H 0.01 0.23 0.09 -0.55 8.47 8.25 1ormA20 MET 18 HA -0.00 0.24 0.96 -0.75 4.52 4.97 1ormA20 MET 18 HB2 0.04 -0.04 -0.01 -0.04 2.15 2.10 1ormA20 MET 18 HB3 0.01 0.02 0.27 -0.04 2.03 2.30 1ormA20 MET 18 HG2 0.04 0.01 0.06 -0.04 2.63 2.70 1ormA20 MET 18 HG3 -0.01 -0.03 0.03 -0.04 2.56 2.51 1ormA20 MET 18 HE3 0.04 0.00 0.01 -0.04 2.10 2.11 1ormA20 ASN 19 H -0.02 0.26 -0.22 -0.55 8.53 8.00 1ormA20 ASN 19 HA -0.06 0.02 0.48 -0.75 4.76 4.45 1ormA20 ASN 19 HB2 -0.05 0.21 -0.04 -0.04 2.88 2.96 1ormA20 ASN 19 HB3 -0.03 -0.04 -0.16 -0.04 2.79 2.52 1ormA20 ASN 19 HD21 -0.05 0.03 -0.17 -0.04 7.03 6.79 1ormA20 ASN 19 HD22 -0.09 0.20 -0.14 -0.04 7.74 7.67 1ormA20 LYS 20 H -0.03 0.14 0.04 -0.55 8.42 8.02 1ormA20 LYS 20 HA -0.01 0.23 0.91 -0.75 4.32 4.69 1ormA20 LYS 20 HB2 -0.02 -0.04 0.14 -0.04 1.87 1.91 1ormA20 LYS 20 HB3 -0.01 0.07 0.26 -0.04 1.79 2.06 1ormA20 LYS 20 HG2 -0.01 0.06 0.06 -0.04 1.46 1.52 1ormA20 LYS 20 HG3 -0.01 -0.02 -0.08 -0.04 1.46 1.31 1ormA20 LYS 20 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 1ormA20 LYS 20 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1ormA20 LYS 20 HE2 -0.01 0.00 0.04 -0.04 2.99 2.98 1ormA20 LYS 20 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1ormA20 MET 21 H -0.02 0.20 -0.48 -0.55 8.47 7.63 1ormA20 MET 21 HA 0.04 0.12 0.35 -0.75 4.52 4.29 1ormA20 MET 21 HB2 -0.01 -0.25 -0.38 -0.04 2.15 1.46 1ormA20 MET 21 HB3 -0.00 0.00 -0.00 -0.04 2.03 1.99 1ormA20 MET 21 HG2 0.08 0.04 0.01 -0.04 2.63 2.71 1ormA20 MET 21 HG3 0.04 0.09 0.25 -0.04 2.56 2.90 1ormA20 MET 21 HE3 0.00 0.02 0.07 -0.04 2.10 2.16 1ormA20 GLY 22 H -0.07 -0.04 -0.05 -0.55 8.43 7.72 1ormA20 GLY 22 HA2 -0.20 -0.06 0.33 -0.51 4.01 3.57 1ormA20 GLY 22 HA3 -0.14 0.35 0.98 -0.51 4.01 4.68 1ormA20 GLY 23 H -0.06 0.38 -0.12 -0.55 8.43 8.08 1ormA20 GLY 23 HA2 -0.06 0.36 0.14 -0.51 4.01 3.94 1ormA20 GLY 23 HA3 -0.26 -0.06 0.11 -0.51 4.01 3.29 1ormA20 PHE 24 H 0.14 0.20 0.04 -0.55 8.34 8.16 1ormA20 PHE 24 HA -0.05 0.18 0.83 -0.75 4.62 4.83 1ormA20 PHE 24 HB2 -0.03 -0.02 -0.23 -0.04 3.15 2.83 1ormA20 PHE 24 HB3 -0.05 -0.01 -0.03 -0.04 3.06 2.93 1ormA20 PHE 24 HD2 0.02 0.01 -0.15 -0.04 7.28 7.12 1ormA20 PHE 24 HE2 0.09 -0.01 -0.04 -0.04 7.38 7.37 1ormA20 PHE 24 HZ 0.06 -0.01 -0.02 -0.04 7.32 7.30 1ormA20 ASN 25 H -0.41 0.20 0.20 -0.55 8.53 7.98 1ormA20 ASN 25 HA 0.01 0.21 1.09 -0.75 4.76 5.31 1ormA20 ASN 25 HB2 -0.15 -0.07 0.20 -0.04 2.88 2.82 1ormA20 ASN 25 HB3 -0.10 0.11 0.06 -0.04 2.79 2.82 1ormA20 ASN 25 HD21 -0.25 -0.03 -0.07 -0.04 7.03 6.65 1ormA20 ASN 25 HD22 -0.05 -0.07 -0.14 -0.04 7.74 7.45 1ormA20 LEU 26 H 0.08 0.21 0.11 -0.55 8.37 8.22 1ormA20 LEU 26 HA 0.06 0.10 0.70 -0.75 4.35 4.45 1ormA20 LEU 26 HB2 0.28 0.02 -0.32 -0.04 1.64 1.58 1ormA20 LEU 26 HB3 0.23 -0.02 0.09 -0.04 1.64 1.90 1ormA20 LEU 26 HG 0.18 0.01 -0.08 -0.04 1.64 1.71 1ormA20 LEU 26 HD13 0.15 0.02 0.04 -0.04 0.93 1.10 1ormA20 LEU 26 HD23 0.21 -0.01 -0.04 -0.04 0.89 1.01 1ormA20 LYS 27 H 0.07 0.28 0.17 -0.55 8.42 8.39 1ormA20 LYS 27 HA 0.22 0.09 0.46 -0.75 4.32 4.33 1ormA20 LYS 27 HB2 0.09 0.22 -0.15 -0.04 1.87 1.99 1ormA20 LYS 27 HB3 0.11 -0.04 0.15 -0.04 1.79 1.98 1ormA20 LYS 27 HG2 0.13 0.08 0.28 -0.04 1.46 1.91 1ormA20 LYS 27 HG3 0.12 -0.07 -0.03 -0.04 1.46 1.44 1ormA20 LYS 27 HD2 0.07 -0.17 -0.02 -0.04 1.69 1.54 1ormA20 LYS 27 HD3 0.10 -0.05 0.08 -0.04 1.68 1.77 1ormA20 LYS 27 HE2 0.04 0.04 -0.00 -0.04 2.99 3.02 1ormA20 LYS 27 HE3 0.05 -0.03 -0.08 -0.04 2.99 2.89 1ormA20 TYR 28 H 0.25 0.13 0.16 -0.55 8.29 8.28 1ormA20 TYR 28 HA 0.01 0.29 0.86 -0.75 4.56 4.96 1ormA20 TYR 28 HB2 0.05 -0.04 -0.01 -0.04 3.06 3.01 1ormA20 TYR 28 HB3 0.05 0.06 -0.04 -0.04 2.98 3.01 1ormA20 TYR 28 HD2 0.03 -0.08 -0.36 -0.04 7.15 6.69 1ormA20 TYR 28 HE2 0.04 0.00 -0.09 -0.04 6.85 6.76 1ormA20 ARG 29 H 0.09 0.32 0.07 -0.55 8.46 8.38 1ormA20 ARG 29 HA 0.10 0.14 0.97 -0.75 4.34 4.80 1ormA20 ARG 29 HB2 -0.01 0.10 -0.15 -0.04 1.90 1.80 1ormA20 ARG 29 HB3 0.02 -0.15 -0.10 -0.04 1.80 1.53 1ormA20 ARG 29 HG2 0.01 -0.04 -0.08 -0.04 1.67 1.52 1ormA20 ARG 29 HG3 0.03 -0.02 -0.03 -0.04 1.67 1.61 1ormA20 ARG 29 HD2 0.01 -0.00 -0.13 -0.04 3.22 3.06 1ormA20 ARG 29 HD3 0.02 -0.05 -0.71 -0.04 3.22 2.44 1ormA20 TYR 30 H 0.19 0.14 -0.02 -0.55 8.29 8.05 1ormA20 TYR 30 HA 0.03 0.22 0.72 -0.75 4.56 4.77 1ormA20 TYR 30 HB2 0.02 -0.03 0.02 -0.04 3.06 3.02 1ormA20 TYR 30 HB3 0.00 0.02 0.20 -0.04 2.98 3.16 1ormA20 TYR 30 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.06 1ormA20 TYR 30 HE2 -0.01 0.04 -0.03 -0.04 6.85 6.81 1ormA20 GLU 31 H -0.01 0.34 -0.42 -0.55 8.60 7.96 1ormA20 GLU 31 HA 0.02 0.33 0.88 -0.75 4.29 4.78 1ormA20 GLU 31 HB2 0.03 -0.05 -0.16 -0.04 2.09 1.88 1ormA20 GLU 31 HB3 0.02 -0.13 0.15 -0.04 1.99 1.99 1ormA20 GLU 31 HG2 0.02 -0.06 0.03 -0.04 2.34 2.30 1ormA20 GLU 31 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1ormA20 GLU 32 H -0.12 0.19 -0.31 -0.55 8.60 7.81 1ormA20 GLU 32 HA -0.06 0.06 0.37 -0.75 4.29 3.90 1ormA20 GLU 32 HB2 -0.08 0.15 0.01 -0.04 2.09 2.13 1ormA20 GLU 32 HB3 -0.12 0.03 -0.03 -0.04 1.99 1.82 1ormA20 GLU 32 HG2 -0.10 -0.01 0.03 -0.04 2.34 2.22 1ormA20 GLU 32 HG3 -0.15 -0.00 0.06 -0.04 2.34 2.21 1ormA20 ASP 33 H -0.06 0.07 -0.08 -0.55 8.40 7.79 1ormA20 ASP 33 HA -0.07 0.07 0.32 -0.75 4.63 4.19 1ormA20 ASP 33 HB2 -0.18 0.26 0.10 -0.04 2.71 2.86 1ormA20 ASP 33 HB3 -0.24 -0.04 -0.12 -0.04 2.70 2.26 1ormA20 ASN 34 H -0.02 0.07 0.06 -0.55 8.53 8.09 1ormA20 ASN 34 HA -0.00 -0.03 0.37 -0.75 4.76 4.35 1ormA20 ASN 34 HB2 -0.00 -0.04 -0.31 -0.04 2.88 2.49 1ormA20 ASN 34 HB3 0.01 0.10 0.30 -0.04 2.79 3.16 1ormA20 ASN 34 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 1ormA20 ASN 34 HD22 -0.00 -0.00 -0.00 -0.04 7.74 7.69 1ormA20 SER 35 H 0.01 0.06 -0.07 -0.55 8.46 7.91 1ormA20 SER 35 HA 0.02 0.06 0.43 -0.75 4.49 4.24 1ormA20 SER 35 HB2 0.09 0.12 0.08 -0.04 3.95 4.19 1ormA20 SER 35 HB3 0.12 0.30 -0.00 -0.04 3.93 4.30 1ormA20 PRO 36 HA -0.05 0.10 0.61 -0.51 4.44 4.59 1ormA20 PRO 36 HB2 -0.15 0.05 0.02 -0.04 2.28 2.16 1ormA20 PRO 36 HB3 -0.14 -0.00 0.11 -0.04 2.02 1.94 1ormA20 PRO 36 HG2 -0.06 0.03 0.12 -0.04 2.03 2.08 1ormA20 PRO 36 HG3 -0.07 0.04 0.08 -0.04 2.03 2.04 1ormA20 PRO 36 HD2 -0.02 0.15 0.21 -0.04 3.68 3.98 1ormA20 PRO 36 HD3 -0.02 0.09 0.12 -0.04 3.65 3.80 1ormA20 LEU 37 H -0.04 0.06 0.08 -0.55 8.37 7.92 1ormA20 LEU 37 HA -0.05 0.09 0.67 -0.75 4.35 4.30 1ormA20 LEU 37 HB2 -0.03 0.03 0.10 -0.04 1.64 1.70 1ormA20 LEU 37 HB3 -0.05 -0.04 0.09 -0.04 1.64 1.60 1ormA20 LEU 37 HG -0.03 -0.01 -0.02 -0.04 1.64 1.54 1ormA20 LEU 37 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 1ormA20 LEU 37 HD23 -0.02 0.03 -0.42 -0.04 0.89 0.44 1ormA20 GLY 38 H -0.02 0.11 0.01 -0.55 8.43 7.99 1ormA20 GLY 38 HA2 0.03 0.24 0.79 -0.51 4.01 4.55 1ormA20 GLY 38 HA3 0.02 0.09 0.16 -0.51 4.01 3.77 1ormA20 VAL 39 H 0.01 0.14 -0.04 -0.55 8.24 7.80 1ormA20 VAL 39 HA -0.01 0.14 0.64 -0.75 4.13 4.14 1ormA20 VAL 39 HB -0.03 0.10 -0.14 -0.04 2.12 2.00 1ormA20 VAL 39 HG13 -0.08 -0.01 -0.01 -0.04 0.97 0.83 1ormA20 VAL 39 HG23 -0.03 -0.00 0.04 -0.04 0.95 0.92 1ormA20 ILE 40 H 0.01 0.14 0.03 -0.55 8.25 7.88 1ormA20 ILE 40 HA 0.02 0.23 0.79 -0.75 4.18 4.47 1ormA20 ILE 40 HB 0.06 0.05 0.22 -0.04 1.89 2.18 1ormA20 ILE 40 HG12 0.03 0.02 -0.20 -0.04 1.49 1.29 1ormA20 ILE 40 HG13 0.06 0.14 0.11 -0.04 1.21 1.47 1ormA20 ILE 40 HG23 0.07 -0.02 -0.25 -0.04 0.93 0.68 1ormA20 ILE 40 HD13 0.05 -0.08 -0.08 -0.04 0.88 0.73 1ormA20 GLY 41 H 0.04 0.22 0.02 -0.55 8.43 8.16 1ormA20 GLY 41 HA2 -0.01 0.05 0.27 -0.51 4.01 3.81 1ormA20 GLY 41 HA3 0.01 0.09 0.70 -0.51 4.01 4.30 1ormA20 SER 42 H 0.04 0.35 0.10 -0.55 8.46 8.41 1ormA20 SER 42 HA 0.12 0.09 0.34 -0.75 4.49 4.29 1ormA20 SER 42 HB2 0.03 -0.05 0.30 -0.04 3.95 4.19 1ormA20 SER 42 HB3 0.04 0.12 0.31 -0.04 3.93 4.36 1ormA20 PHE 43 H 0.17 0.22 0.12 -0.55 8.34 8.30 1ormA20 PHE 43 HA -0.88 0.17 0.84 -0.75 4.62 3.99 1ormA20 PHE 43 HB2 -0.31 0.02 0.13 -0.04 3.15 2.95 1ormA20 PHE 43 HB3 -0.11 -0.03 -0.09 -0.04 3.06 2.79 1ormA20 PHE 43 HD2 -0.05 -0.03 0.07 -0.04 7.28 7.23 1ormA20 PHE 43 HE2 0.01 0.02 0.01 -0.04 7.38 7.37 1ormA20 PHE 43 HZ -0.00 0.00 -0.00 -0.04 7.32 7.27 1ormA20 THR 44 H -0.28 0.19 0.01 -0.55 8.28 7.65 1ormA20 THR 44 HA -0.27 -0.05 0.36 -0.75 4.39 3.68 1ormA20 THR 44 HB -0.79 0.27 0.28 -0.04 4.32 4.04 1ormA20 THR 44 HG23 -0.59 -0.03 -0.12 -0.04 1.22 0.43 1ormA20 TYR 45 H 0.06 -0.10 0.30 -0.55 8.29 8.00 1ormA20 TYR 45 HA -0.03 -0.18 0.52 -0.75 4.56 4.11 1ormA20 TYR 45 HB2 -0.03 0.25 -0.06 -0.04 3.06 3.18 1ormA20 TYR 45 HB3 0.05 -0.06 -0.14 -0.04 2.98 2.78 1ormA20 TYR 45 HD2 -0.14 -0.03 -0.10 -0.04 7.15 6.84 1ormA20 TYR 45 HE2 -0.14 -0.01 -0.13 -0.04 6.85 6.53 1ormA20 THR 46 H -0.03 0.12 0.36 -0.55 8.28 8.18 1ormA20 THR 46 HA -0.17 0.30 1.11 -0.75 4.39 4.88 1ormA20 THR 46 HB 0.04 -0.10 0.14 -0.04 4.32 4.36 1ormA20 THR 46 HG23 -0.01 0.12 -0.12 -0.04 1.22 1.16 1ormA20 GLU 47 H -0.11 0.04 0.09 -0.55 8.60 8.08 1ormA20 GLU 47 HA -0.05 0.09 0.34 -0.75 4.29 3.91 1ormA20 GLU 47 HB2 -0.05 -0.08 0.07 -0.04 2.09 1.98 1ormA20 GLU 47 HB3 -0.09 0.06 0.14 -0.04 1.99 2.05 1ormA20 GLU 47 HG2 -0.10 0.15 -0.34 -0.04 2.34 2.01 1ormA20 GLU 47 HG3 -0.08 -0.20 0.03 -0.04 2.34 2.06 1ormA20 LYS 48 H -0.04 -0.03 0.05 -0.55 8.42 7.84 1ormA20 LYS 48 HA -0.02 0.20 0.53 -0.75 4.32 4.27 1ormA20 LYS 48 HB2 -0.02 -0.07 0.14 -0.04 1.87 1.87 1ormA20 LYS 48 HB3 -0.02 0.10 0.09 -0.04 1.79 1.92 1ormA20 LYS 48 HG2 -0.01 0.05 0.01 -0.04 1.46 1.46 1ormA20 LYS 48 HG3 -0.01 -0.00 0.00 -0.04 1.46 1.40 1ormA20 LYS 48 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1ormA20 LYS 48 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1ormA20 LYS 48 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1ormA20 LYS 48 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1ormA20 SER 49 H -0.06 -0.07 0.06 -0.55 8.46 7.84 1ormA20 SER 49 HA -0.13 -0.01 0.26 -0.75 4.49 3.86 1ormA20 SER 49 HB2 -0.10 0.01 -0.61 -0.04 3.95 3.21 1ormA20 SER 49 HB3 -0.05 0.16 0.19 -0.04 3.93 4.19 1ormA20 ARG 50 H 0.01 0.20 0.13 -0.55 8.46 8.25 1ormA20 ARG 50 HA 0.02 0.17 0.61 -0.75 4.34 4.39 1ormA20 ARG 50 HB2 0.12 0.08 0.01 -0.04 1.90 2.07 1ormA20 ARG 50 HB3 0.05 -0.04 -0.06 -0.04 1.80 1.72 1ormA20 ARG 50 HG2 0.02 0.25 0.10 -0.04 1.67 2.00 1ormA20 ARG 50 HG3 0.04 -0.08 -0.28 -0.04 1.67 1.30 1ormA20 ARG 50 HD2 0.04 0.07 -0.05 -0.04 3.22 3.24 1ormA20 ARG 50 HD3 0.02 0.00 -0.00 -0.04 3.22 3.20 1ormA20 THR 51 H 0.03 0.24 -0.05 -0.55 8.28 7.95 1ormA20 THR 51 HA 0.04 -0.07 0.51 -0.75 4.39 4.12 1ormA20 THR 51 HB 0.05 0.06 -0.04 -0.04 4.32 4.35 1ormA20 THR 51 HG23 0.03 0.04 -0.03 -0.04 1.22 1.21 1ormA20 ALA 52 H 0.02 0.16 -0.22 -0.55 8.40 7.81 1ormA20 ALA 52 HA 0.01 0.05 0.46 -0.75 4.34 4.10 1ormA20 ALA 52 HB3 0.01 0.05 -0.04 -0.04 1.41 1.39 1ormA20 SER 53 H 0.00 0.07 0.01 -0.55 8.46 8.00 1ormA20 SER 53 HA -0.01 -0.03 0.39 -0.75 4.49 4.09 1ormA20 SER 53 HB2 0.00 0.02 -0.43 -0.04 3.95 3.50 1ormA20 SER 53 HB3 -0.00 0.10 0.25 -0.04 3.93 4.24 1ormA20 SER 54 H -0.06 0.11 0.12 -0.55 8.46 8.09 1ormA20 SER 54 HA -0.11 0.02 0.33 -0.75 4.49 3.98 1ormA20 SER 54 HB2 -0.02 0.30 0.10 -0.04 3.95 4.29 1ormA20 SER 54 HB3 -0.04 0.00 0.18 -0.04 3.93 4.03 1ormA20 GLY 55 H -0.03 -0.01 -0.15 -0.55 8.43 7.69 1ormA20 GLY 55 HA2 0.05 0.17 0.26 -0.51 4.01 3.98 1ormA20 GLY 55 HA3 0.03 -0.08 -0.01 -0.51 4.01 3.45 1ormA20 ASP 56 H -0.07 0.30 0.03 -0.55 8.40 8.12 1ormA20 ASP 56 HA -0.13 -0.12 0.07 -0.75 4.63 3.70 1ormA20 ASP 56 HB2 -0.15 -0.02 -0.12 -0.04 2.71 2.38 1ormA20 ASP 56 HB3 -0.17 0.22 -0.13 -0.04 2.70 2.57 1ormA20 TYR 57 H 0.02 0.05 -0.27 -0.55 8.29 7.55 1ormA20 TYR 57 HA 0.10 -0.11 0.47 -0.75 4.56 4.27 1ormA20 TYR 57 HB2 0.02 0.26 -0.42 -0.04 3.06 2.87 1ormA20 TYR 57 HB3 0.05 -0.01 0.02 -0.04 2.98 3.00 1ormA20 TYR 57 HD2 0.08 -0.02 0.08 -0.04 7.15 7.25 1ormA20 TYR 57 HE2 0.06 -0.04 0.04 -0.04 6.85 6.87 1ormA20 ASN 58 H 0.18 0.51 0.06 -0.55 8.53 8.74 1ormA20 ASN 58 HA 0.07 0.07 0.35 -0.75 4.76 4.50 1ormA20 ASN 58 HB2 0.02 -0.07 -0.39 -0.04 2.88 2.40 1ormA20 ASN 58 HB3 0.08 -0.03 0.30 -0.04 2.79 3.10 1ormA20 ASN 58 HD21 0.06 -0.06 -0.17 -0.04 7.03 6.81 1ormA20 ASN 58 HD22 0.04 0.03 -0.07 -0.04 7.74 7.69 1ormA20 LYS 59 H 0.19 0.35 -0.04 -0.55 8.42 8.36 1ormA20 LYS 59 HA 0.15 0.22 0.45 -0.75 4.32 4.38 1ormA20 LYS 59 HB2 0.05 0.03 -0.31 -0.04 1.87 1.60 1ormA20 LYS 59 HB3 0.09 -0.03 -0.01 -0.04 1.79 1.80 1ormA20 LYS 59 HG2 0.26 -0.02 0.04 -0.04 1.46 1.70 1ormA20 LYS 59 HG3 0.08 -0.03 -0.07 -0.04 1.46 1.40 1ormA20 LYS 59 HD2 0.17 -0.03 -0.05 -0.04 1.69 1.74 1ormA20 LYS 59 HD3 0.13 0.09 -0.02 -0.04 1.68 1.85 1ormA20 LYS 59 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 1ormA20 LYS 59 HE3 0.18 -0.02 -0.02 -0.04 2.99 3.09 1ormA20 ASN 60 H 0.11 0.16 -0.01 -0.55 8.53 8.24 1ormA20 ASN 60 HA 0.08 0.07 0.28 -0.75 4.76 4.44 1ormA20 ASN 60 HB2 0.11 -0.03 0.15 -0.04 2.88 3.07 1ormA20 ASN 60 HB3 0.14 0.06 0.01 -0.04 2.79 2.97 1ormA20 ASN 60 HD21 0.10 0.02 0.01 -0.04 7.03 7.12 1ormA20 ASN 60 HD22 0.08 -0.01 0.00 -0.04 7.74 7.77 1ormA20 GLN 61 H 0.14 0.14 -0.11 -0.55 8.47 8.09 1ormA20 GLN 61 HA 0.08 0.04 0.32 -0.75 4.36 4.05 1ormA20 GLN 61 HB2 0.11 -0.03 -0.38 -0.04 2.15 1.81 1ormA20 GLN 61 HB3 -0.05 0.03 -0.11 -0.04 2.02 1.85 1ormA20 GLN 61 HG2 -0.17 -0.19 0.25 -0.04 2.40 2.25 1ormA20 GLN 61 HG3 -0.02 0.08 0.36 -0.04 2.39 2.76 1ormA20 GLN 61 HE21 -0.38 0.15 0.13 -0.04 6.97 6.83 1ormA20 GLN 61 HE22 -0.02 -0.06 0.05 -0.04 7.69 7.62 1ormA20 TYR 62 H 0.21 0.01 0.06 -0.55 8.29 8.02 1ormA20 TYR 62 HA 0.23 0.13 0.68 -0.75 4.56 4.84 1ormA20 TYR 62 HB2 0.08 0.01 -0.11 -0.04 3.06 3.00 1ormA20 TYR 62 HB3 0.23 0.02 -0.16 -0.04 2.98 3.03 1ormA20 TYR 62 HD2 0.10 -0.01 -0.25 -0.04 7.15 6.95 1ormA20 TYR 62 HE2 0.04 -0.02 -0.15 -0.04 6.85 6.69 1ormA20 TYR 63 H 0.34 0.17 0.03 -0.55 8.29 8.28 1ormA20 TYR 63 HA 0.10 0.11 0.62 -0.75 4.56 4.63 1ormA20 TYR 63 HB2 0.02 0.00 0.21 -0.04 3.06 3.24 1ormA20 TYR 63 HB3 0.03 0.06 0.09 -0.04 2.98 3.12 1ormA20 TYR 63 HD2 0.04 -0.00 -0.14 -0.04 7.15 7.01 1ormA20 TYR 63 HE2 0.08 0.01 -0.07 -0.04 6.85 6.83 1ormA20 GLY 64 H 0.10 0.28 -0.22 -0.55 8.43 8.04 1ormA20 GLY 64 HA2 0.05 0.02 0.57 -0.51 4.01 4.14 1ormA20 GLY 64 HA3 -0.12 0.04 0.11 -0.51 4.01 3.53 1ormA20 ILE 65 H -0.03 0.12 0.18 -0.55 8.25 7.97 1ormA20 ILE 65 HA -0.02 0.08 0.75 -0.75 4.18 4.23 1ormA20 ILE 65 HB -0.04 0.18 0.40 -0.04 1.89 2.39 1ormA20 ILE 65 HG12 0.01 0.02 0.02 -0.04 1.49 1.50 1ormA20 ILE 65 HG13 0.04 -0.01 -0.13 -0.04 1.21 1.06 1ormA20 ILE 65 HG23 -0.02 0.03 0.09 -0.04 0.93 0.99 1ormA20 ILE 65 HD13 0.03 0.05 0.07 -0.04 0.88 0.99 1ormA20 THR 66 H -0.08 0.31 -0.00 -0.55 8.28 7.96 1ormA20 THR 66 HA -0.09 0.10 0.60 -0.75 4.39 4.24 1ormA20 THR 66 HB -0.12 0.05 0.07 -0.04 4.32 4.27 1ormA20 THR 66 HG23 -0.09 0.00 -0.12 -0.04 1.22 0.97 1ormA20 ALA 67 H -0.04 0.27 -0.27 -0.55 8.40 7.81 1ormA20 ALA 67 HA -0.01 0.08 0.31 -0.75 4.34 3.96 1ormA20 ALA 67 HB3 -0.00 -0.00 -0.22 -0.04 1.41 1.15 1ormA20 GLY 68 H -0.01 0.10 -0.01 -0.55 8.43 7.96 1ormA20 GLY 68 HA2 -0.01 0.06 0.31 -0.51 4.01 3.86 1ormA20 GLY 68 HA3 -0.00 0.07 0.38 -0.51 4.01 3.95 1ormA20 PRO 69 HA -0.04 -0.02 0.70 -0.51 4.44 4.56 1ormA20 PRO 69 HB2 -0.07 0.06 0.06 -0.04 2.28 2.28 1ormA20 PRO 69 HB3 -0.04 -0.07 0.16 -0.04 2.02 2.03 1ormA20 PRO 69 HG2 0.05 0.04 0.15 -0.04 2.03 2.22 1ormA20 PRO 69 HG3 -0.00 0.02 0.13 -0.04 2.03 2.13 1ormA20 PRO 69 HD2 0.03 0.13 0.22 -0.04 3.68 4.02 1ormA20 PRO 69 HD3 -0.00 0.08 0.25 -0.04 3.65 3.94 1ormA20 ALA 70 H -0.06 0.18 0.26 -0.55 8.40 8.23 1ormA20 ALA 70 HA -0.29 0.17 0.80 -0.75 4.34 4.27 1ormA20 ALA 70 HB3 -0.01 0.00 -0.05 -0.04 1.41 1.30 1ormA20 TYR 71 H -0.45 0.29 0.09 -0.55 8.29 7.67 1ormA20 TYR 71 HA -0.15 -0.00 0.41 -0.75 4.56 4.06 1ormA20 TYR 71 HB2 -0.28 0.29 -0.30 -0.04 3.06 2.72 1ormA20 TYR 71 HB3 -0.49 0.00 -0.10 -0.04 2.98 2.34 1ormA20 TYR 71 HD2 -0.06 0.07 0.01 -0.04 7.15 7.12 1ormA20 TYR 71 HE2 -0.01 0.01 0.01 -0.04 6.85 6.82 1ormA20 ARG 72 H -0.46 0.08 -0.10 -0.55 8.46 7.42 1ormA20 ARG 72 HA -0.30 0.03 0.39 -0.75 4.34 3.72 1ormA20 ARG 72 HB2 0.02 0.18 -0.29 -0.04 1.90 1.78 1ormA20 ARG 72 HB3 -0.06 -0.09 0.16 -0.04 1.80 1.78 1ormA20 ARG 72 HG2 0.06 0.04 0.24 -0.04 1.67 1.97 1ormA20 ARG 72 HG3 0.06 0.04 0.13 -0.04 1.67 1.87 1ormA20 ARG 72 HD2 -0.08 -0.01 -0.14 -0.04 3.22 2.95 1ormA20 ARG 72 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1ormA20 ILE 73 H -0.48 0.14 0.09 -0.55 8.25 7.44 1ormA20 ILE 73 HA -0.16 0.02 0.37 -0.75 4.18 3.66 1ormA20 ILE 73 HB -0.08 0.09 -0.14 -0.04 1.89 1.71 1ormA20 ILE 73 HG12 -0.06 0.04 0.03 -0.04 1.49 1.45 1ormA20 ILE 73 HG13 -0.12 -0.06 0.01 -0.04 1.21 1.00 1ormA20 ILE 73 HG23 -0.03 -0.00 -0.06 -0.04 0.93 0.80 1ormA20 ILE 73 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.78 1ormA20 ASN 74 H -0.10 0.08 0.01 -0.55 8.53 7.97 1ormA20 ASN 74 HA -0.00 0.06 0.31 -0.75 4.76 4.38 1ormA20 ASN 74 HB2 0.06 -0.05 0.14 -0.04 2.88 2.99 1ormA20 ASN 74 HB3 0.04 0.03 0.22 -0.04 2.79 3.04 1ormA20 ASN 74 HD21 0.10 -0.04 0.02 -0.04 7.03 7.08 1ormA20 ASN 74 HD22 0.06 0.03 -0.02 -0.04 7.74 7.77 1ormA20 ASP 75 H 0.04 0.17 0.46 -0.55 8.40 8.52 1ormA20 ASP 75 HA 0.08 0.21 1.01 -0.75 4.63 5.18 1ormA20 ASP 75 HB2 0.04 0.16 0.13 -0.04 2.71 3.00 1ormA20 ASP 75 HB3 0.13 0.01 -0.03 -0.04 2.70 2.77 1ormA20 TRP 76 H 0.12 0.07 0.17 -0.55 7.97 7.78 1ormA20 TRP 76 HA 0.08 0.07 0.36 -0.75 4.62 4.37 1ormA20 TRP 76 HB2 0.05 0.24 0.31 -0.04 3.23 3.79 1ormA20 TRP 76 HB3 -0.01 -0.06 -0.14 -0.04 3.23 2.98 1ormA20 TRP 76 HD1 -0.02 0.00 -0.01 -0.04 7.22 7.15 1ormA20 TRP 76 HE1 -0.75 -0.03 -0.02 -0.04 10.20 9.36 1ormA20 TRP 76 HE3 -0.05 -0.01 0.00 -0.04 7.59 7.50 1ormA20 TRP 76 HZ2 -0.20 -0.01 0.00 -0.04 7.44 7.20 1ormA20 TRP 76 HZ3 -0.06 -0.01 0.01 -0.04 7.13 7.03 1ormA20 TRP 76 HH2 -0.09 0.00 0.01 -0.04 7.19 7.07 1ormA20 ALA 77 H 0.05 0.24 0.25 -0.55 8.40 8.39 1ormA20 ALA 77 HA -0.25 0.18 0.49 -0.75 4.34 4.00 1ormA20 ALA 77 HB3 -0.20 0.04 0.02 -0.04 1.41 1.22 1ormA20 SER 78 H -0.09 0.16 -0.02 -0.55 8.46 7.97 1ormA20 SER 78 HA -0.02 0.04 0.42 -0.75 4.49 4.17 1ormA20 SER 78 HB2 0.01 0.16 -0.14 -0.04 3.95 3.94 1ormA20 SER 78 HB3 -0.01 0.01 0.01 -0.04 3.93 3.89 1ormA20 ILE 79 H 0.01 0.22 0.08 -0.55 8.25 8.01 1ormA20 ILE 79 HA 0.03 0.37 1.08 -0.75 4.18 4.90 1ormA20 ILE 79 HB 0.01 0.02 0.08 -0.04 1.89 1.96 1ormA20 ILE 79 HG12 -0.03 -0.02 0.05 -0.04 1.49 1.45 1ormA20 ILE 79 HG13 0.03 0.01 0.20 -0.04 1.21 1.41 1ormA20 ILE 79 HG23 -0.04 -0.06 -0.13 -0.04 0.93 0.66 1ormA20 ILE 79 HD13 0.00 0.00 -0.05 -0.04 0.88 0.80 1ormA20 TYR 80 H 0.09 0.35 0.23 -0.55 8.29 8.41 1ormA20 TYR 80 HA -0.01 0.02 0.45 -0.75 4.56 4.27 1ormA20 TYR 80 HB2 0.00 -0.12 -0.56 -0.04 3.06 2.33 1ormA20 TYR 80 HB3 -0.01 0.21 -0.09 -0.04 2.98 3.05 1ormA20 TYR 80 HD2 0.00 0.25 0.26 -0.04 7.15 7.62 1ormA20 TYR 80 HE2 0.04 -0.05 0.09 -0.04 6.85 6.89 1ormA20 GLY 81 H -0.46 0.10 0.17 -0.55 8.43 7.70 1ormA20 GLY 81 HA2 -0.10 0.10 0.56 -0.51 4.01 4.06 1ormA20 GLY 81 HA3 -0.17 0.02 0.35 -0.51 4.01 3.70 1ormA20 VAL 82 H -0.14 0.23 0.24 -0.55 8.24 8.02 1ormA20 VAL 82 HA -0.04 0.24 0.80 -0.75 4.13 4.37 1ormA20 VAL 82 HB -0.09 0.05 0.01 -0.04 2.12 2.06 1ormA20 VAL 82 HG13 -0.02 0.06 -0.43 -0.04 0.97 0.54 1ormA20 VAL 82 HG23 -0.11 0.05 -0.10 -0.04 0.95 0.76 1ormA20 VAL 83 H -0.10 0.23 0.15 -0.55 8.24 7.97 1ormA20 VAL 83 HA -0.30 0.19 0.99 -0.75 4.13 4.26 1ormA20 VAL 83 HB -0.19 0.02 0.02 -0.04 2.12 1.93 1ormA20 VAL 83 HG13 -0.14 0.04 -0.14 -0.04 0.97 0.69 1ormA20 VAL 83 HG23 -0.07 0.01 0.09 -0.04 0.95 0.94 1ormA20 GLY 84 H -0.33 0.29 0.19 -0.55 8.43 8.03 1ormA20 GLY 84 HA2 -0.08 0.09 0.91 -0.51 4.01 4.42 1ormA20 GLY 84 HA3 -0.10 -0.05 0.22 -0.51 4.01 3.57 1ormA20 VAL 85 H -0.00 0.31 0.18 -0.55 8.24 8.18 1ormA20 VAL 85 HA -0.04 0.23 0.95 -0.75 4.13 4.52 1ormA20 VAL 85 HB -0.08 -0.00 -0.12 -0.04 2.12 1.87 1ormA20 VAL 85 HG13 -0.01 -0.01 0.05 -0.04 0.97 0.96 1ormA20 VAL 85 HG23 -0.04 0.01 0.03 -0.04 0.95 0.90 1ormA20 GLY 86 H 0.03 0.17 0.09 -0.55 8.43 8.18 1ormA20 GLY 86 HA2 -0.16 0.05 0.56 -0.51 4.01 3.95 1ormA20 GLY 86 HA3 -0.30 0.01 0.20 -0.51 4.01 3.41 1ormA20 TYR 87 H -0.09 0.14 0.16 -0.55 8.29 7.94 1ormA20 TYR 87 HA -0.10 0.17 0.89 -0.75 4.56 4.77 1ormA20 TYR 87 HB2 -0.20 0.02 0.05 -0.04 3.06 2.88 1ormA20 TYR 87 HB3 -0.17 0.02 0.05 -0.04 2.98 2.84 1ormA20 TYR 87 HD2 -0.09 0.04 -0.07 -0.04 7.15 6.98 1ormA20 TYR 87 HE2 -0.05 -0.00 0.01 -0.04 6.85 6.77 1ormA20 GLY 88 H -0.44 0.15 0.12 -0.55 8.43 7.71 1ormA20 GLY 88 HA2 -0.04 -0.05 0.31 -0.51 4.01 3.72 1ormA20 GLY 88 HA3 -0.12 0.05 0.32 -0.51 4.01 3.75 1ormA20 LYS 89 H 0.23 0.05 0.04 -0.55 8.42 8.19 1ormA20 LYS 89 HA 0.12 0.05 0.43 -0.75 4.32 4.16 1ormA20 LYS 89 HB2 0.13 0.16 -0.47 -0.04 1.87 1.65 1ormA20 LYS 89 HB3 0.12 -0.20 0.20 -0.04 1.79 1.87 1ormA20 LYS 89 HG2 0.09 -0.08 0.08 -0.04 1.46 1.51 1ormA20 LYS 89 HG3 0.09 0.05 0.23 -0.04 1.46 1.80 1ormA20 LYS 89 HD2 0.28 0.11 0.01 -0.04 1.69 2.04 1ormA20 LYS 89 HD3 0.13 -0.06 0.01 -0.04 1.68 1.73 1ormA20 LYS 89 HE2 0.09 -0.04 0.03 -0.04 2.99 3.03 1ormA20 LYS 89 HE3 0.14 0.01 0.03 -0.04 2.99 3.13 1ormA20 PHE 90 H 0.18 0.27 0.20 -0.55 8.34 8.44 1ormA20 PHE 90 HA 0.05 0.08 0.73 -0.75 4.62 4.72 1ormA20 PHE 90 HB2 0.13 -0.04 0.25 -0.04 3.15 3.45 1ormA20 PHE 90 HB3 0.07 0.10 -0.22 -0.04 3.06 2.97 1ormA20 PHE 90 HD2 0.03 -0.12 -0.02 -0.04 7.28 7.13 1ormA20 PHE 90 HE2 0.00 0.06 -0.07 -0.04 7.38 7.33 1ormA20 PHE 90 HZ 0.01 0.03 -0.05 -0.04 7.32 7.27 1ormA20 GLN 91 H 0.14 0.16 0.28 -0.55 8.47 8.50 1ormA20 GLN 91 HA -0.17 -0.02 0.19 -0.75 4.36 3.61 1ormA20 GLN 91 HB2 -0.32 -0.08 0.16 -0.04 2.15 1.86 1ormA20 GLN 91 HB3 -0.50 0.11 0.01 -0.04 2.02 1.61 1ormA20 GLN 91 HG2 -2.14 0.03 -0.32 -0.04 2.40 -0.07 1ormA20 GLN 91 HG3 -0.66 0.32 -0.04 -0.04 2.39 1.96 1ormA20 GLN 91 HE21 -0.62 0.16 0.01 -0.04 6.97 6.48 1ormA20 GLN 91 HE22 -0.17 -0.00 0.07 -0.04 7.69 7.55 1ormA20 THR 92 H -0.29 0.09 0.15 -0.55 8.28 7.68 1ormA20 THR 92 HA -0.30 -0.16 0.57 -0.75 4.39 3.75 1ormA20 THR 92 HB -0.38 0.37 -0.42 -0.04 4.32 3.85 1ormA20 THR 92 HG23 -0.90 -0.00 -0.03 -0.04 1.22 0.25 1ormA20 THR 93 H -0.21 0.83 -0.31 -0.55 8.28 8.03 1ormA20 THR 93 HA -0.06 0.15 0.41 -0.75 4.39 4.14 1ormA20 THR 93 HB -0.07 0.13 0.06 -0.04 4.32 4.40 1ormA20 THR 93 HG23 -0.03 0.05 -0.09 -0.04 1.22 1.10 1ormA20 GLU 94 H -0.05 0.78 0.16 -0.55 8.60 8.94 1ormA20 GLU 94 HA -0.19 0.05 0.91 -0.75 4.29 4.31 1ormA20 GLU 94 HB2 -0.15 -0.13 -0.24 -0.04 2.09 1.53 1ormA20 GLU 94 HB3 -0.09 -0.01 0.00 -0.04 1.99 1.86 1ormA20 GLU 94 HG2 -0.59 0.06 -0.11 -0.04 2.34 1.66 1ormA20 GLU 94 HG3 -0.26 -0.01 0.03 -0.04 2.34 2.06 1ormA20 TYR 95 H 0.09 0.21 0.34 -0.55 8.29 8.39 1ormA20 TYR 95 HA 0.04 0.24 0.72 -0.75 4.56 4.80 1ormA20 TYR 95 HB2 0.02 -0.12 -0.02 -0.04 3.06 2.89 1ormA20 TYR 95 HB3 0.02 0.10 -0.03 -0.04 2.98 3.03 1ormA20 TYR 95 HD2 0.00 -0.03 0.03 -0.04 7.15 7.12 1ormA20 TYR 95 HE2 -0.00 -0.00 0.00 -0.04 6.85 6.81 1ormA20 PRO 96 HA 0.04 0.11 0.51 -0.51 4.44 4.59 1ormA20 PRO 96 HB2 -0.00 0.07 0.24 -0.04 2.28 2.55 1ormA20 PRO 96 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1ormA20 PRO 96 HG2 0.02 0.06 0.10 -0.04 2.03 2.17 1ormA20 PRO 96 HG3 0.07 0.06 0.09 -0.04 2.03 2.21 1ormA20 PRO 96 HD2 0.16 0.12 0.13 -0.04 3.68 4.05 1ormA20 PRO 96 HD3 0.30 0.14 0.21 -0.04 3.65 4.26 1ormA20 THR 97 H 0.24 0.40 -0.06 -0.55 8.28 8.31 1ormA20 THR 97 HA 0.04 0.24 0.83 -0.75 4.39 4.75 1ormA20 THR 97 HB 0.05 0.05 -0.07 -0.04 4.32 4.30 1ormA20 THR 97 HG23 0.02 0.06 -0.33 -0.04 1.22 0.94 1ormA20 TYR 98 H 0.33 0.06 0.22 -0.55 8.29 8.35 1ormA20 TYR 98 HA -0.04 -0.16 0.51 -0.75 4.56 4.12 1ormA20 TYR 98 HB2 -0.01 0.23 -0.39 -0.04 3.06 2.85 1ormA20 TYR 98 HB3 -0.02 0.06 0.06 -0.04 2.98 3.04 1ormA20 TYR 98 HD2 -0.00 0.00 0.09 -0.04 7.15 7.20 1ormA20 TYR 98 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 1ormA20 LYS 99 H -0.06 -0.11 0.15 -0.55 8.42 7.85 1ormA20 LYS 99 HA 0.01 0.32 0.73 -0.75 4.32 4.63 1ormA20 LYS 99 HB2 -0.05 -0.11 0.16 -0.04 1.87 1.82 1ormA20 LYS 99 HB3 -0.04 -0.07 0.03 -0.04 1.79 1.67 1ormA20 LYS 99 HG2 0.00 0.03 -0.01 -0.04 1.46 1.44 1ormA20 LYS 99 HG3 0.01 0.14 -0.10 -0.04 1.46 1.47 1ormA20 LYS 99 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.57 1ormA20 LYS 99 HD3 -0.00 -0.07 -0.00 -0.04 1.68 1.57 1ormA20 LYS 99 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 1ormA20 LYS 99 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 1ormA20 ASN 100 H -0.21 -0.06 0.12 -0.55 8.53 7.84 1ormA20 ASN 100 HA -0.27 -0.02 0.29 -0.75 4.76 4.00 1ormA20 ASN 100 HB2 -0.15 -0.09 -0.15 -0.04 2.88 2.45 1ormA20 ASN 100 HB3 -0.04 0.18 -0.02 -0.04 2.79 2.87 1ormA20 ASN 100 HD21 -0.08 -0.00 -0.04 -0.04 7.03 6.87 1ormA20 ASN 100 HD22 -0.02 0.01 -0.05 -0.04 7.74 7.65 1ormA20 ASP 101 H -0.02 -0.10 -0.26 -0.55 8.40 7.47 1ormA20 ASP 101 HA 0.02 0.13 0.23 -0.75 4.63 4.25 1ormA20 ASP 101 HB2 0.06 -0.07 0.05 -0.04 2.71 2.70 1ormA20 ASP 101 HB3 0.08 -0.01 -0.15 -0.04 2.70 2.57 1ormA20 THR 102 H 0.02 0.14 0.10 -0.55 8.28 7.99 1ormA20 THR 102 HA 0.02 0.16 0.63 -0.75 4.39 4.45 1ormA20 THR 102 HB 0.01 0.07 0.14 -0.04 4.32 4.50 1ormA20 THR 102 HG23 0.01 0.00 0.11 -0.04 1.22 1.30 1ormA20 SER 103 H 0.08 0.51 -0.50 -0.55 8.46 8.00 1ormA20 SER 103 HA 0.06 0.23 0.80 -0.75 4.49 4.82 1ormA20 SER 103 HB2 0.06 -0.04 0.03 -0.04 3.95 3.96 1ormA20 SER 103 HB3 0.02 0.02 0.05 -0.04 3.93 3.98 1ormA20 ASP 104 H 0.06 0.21 -0.10 -0.55 8.40 8.03 1ormA20 ASP 104 HA 0.01 0.12 0.71 -0.75 4.63 4.71 1ormA20 ASP 104 HB2 -0.08 -0.06 0.09 -0.04 2.71 2.62 1ormA20 ASP 104 HB3 -0.07 0.04 0.20 -0.04 2.70 2.83 1ormA20 TYR 105 H 0.12 0.32 0.10 -0.55 8.29 8.28 1ormA20 TYR 105 HA 0.04 0.16 0.87 -0.75 4.56 4.88 1ormA20 TYR 105 HB2 0.01 -0.02 -0.17 -0.04 3.06 2.84 1ormA20 TYR 105 HB3 0.03 0.01 -0.03 -0.04 2.98 2.95 1ormA20 TYR 105 HD2 0.02 -0.01 -0.20 -0.04 7.15 6.92 1ormA20 TYR 105 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.78 1ormA20 GLY 106 H -0.01 0.29 0.13 -0.55 8.43 8.29 1ormA20 GLY 106 HA2 0.18 0.15 0.62 -0.51 4.01 4.44 1ormA20 GLY 106 HA3 0.15 -0.01 0.26 -0.51 4.01 3.90 1ormA20 PHE 107 H 0.26 0.17 -0.06 -0.55 8.34 8.16 1ormA20 PHE 107 HA 0.00 0.27 1.06 -0.75 4.62 5.20 1ormA20 PHE 107 HB2 0.07 -0.08 -0.02 -0.04 3.15 3.08 1ormA20 PHE 107 HB3 0.10 0.02 0.11 -0.04 3.06 3.26 1ormA20 PHE 107 HD2 -0.01 -0.00 -0.07 -0.04 7.28 7.16 1ormA20 PHE 107 HE2 -0.08 -0.01 0.01 -0.04 7.38 7.26 1ormA20 PHE 107 HZ -0.05 -0.02 0.01 -0.04 7.32 7.23 1ormA20 SER 108 H -0.13 0.24 0.07 -0.55 8.46 8.09 1ormA20 SER 108 HA 0.10 -0.11 0.68 -0.75 4.49 4.40 1ormA20 SER 108 HB2 -0.01 -0.00 0.03 -0.04 3.95 3.93 1ormA20 SER 108 HB3 0.01 0.00 -0.06 -0.04 3.93 3.85 1ormA20 TYR 109 H 0.11 0.13 0.05 -0.55 8.29 8.03 1ormA20 TYR 109 HA -0.09 0.16 0.69 -0.75 4.56 4.56 1ormA20 TYR 109 HB2 0.09 0.01 -0.09 -0.04 3.06 3.03 1ormA20 TYR 109 HB3 0.19 -0.01 -0.21 -0.04 2.98 2.91 1ormA20 TYR 109 HD2 -0.25 -0.01 -0.16 -0.04 7.15 6.69 1ormA20 TYR 109 HE2 -0.07 -0.04 -0.02 -0.04 6.85 6.68 1ormA20 GLY 110 H -0.09 0.28 0.11 -0.55 8.43 8.18 1ormA20 GLY 110 HA2 0.07 0.23 0.85 -0.51 4.01 4.65 1ormA20 GLY 110 HA3 -0.03 0.03 0.18 -0.51 4.01 3.68 1ormA20 ALA 111 H 0.05 0.20 0.20 -0.55 8.40 8.31 1ormA20 ALA 111 HA 0.02 0.18 0.82 -0.75 4.34 4.60 1ormA20 ALA 111 HB3 0.19 0.02 -0.08 -0.04 1.41 1.50 1ormA20 GLY 112 H 0.02 0.29 0.08 -0.55 8.43 8.28 1ormA20 GLY 112 HA2 0.03 0.16 0.88 -0.51 4.01 4.57 1ormA20 GLY 112 HA3 0.01 0.06 0.35 -0.51 4.01 3.92 1ormA20 LEU 113 H 0.07 0.29 0.11 -0.55 8.37 8.30 1ormA20 LEU 113 HA 0.01 0.17 0.88 -0.75 4.35 4.65 1ormA20 LEU 113 HB2 0.04 0.05 -0.05 -0.04 1.64 1.63 1ormA20 LEU 113 HB3 0.08 -0.07 0.09 -0.04 1.64 1.70 1ormA20 LEU 113 HG 0.08 -0.04 -0.25 -0.04 1.64 1.39 1ormA20 LEU 113 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 1ormA20 LEU 113 HD23 -0.50 0.00 -0.06 -0.04 0.89 0.30 1ormA20 GLN 114 H -0.04 0.18 0.06 -0.55 8.47 8.13 1ormA20 GLN 114 HA -0.05 0.16 0.69 -0.75 4.36 4.40 1ormA20 GLN 114 HB2 -0.14 -0.02 0.11 -0.04 2.15 2.07 1ormA20 GLN 114 HB3 -0.22 0.02 0.27 -0.04 2.02 2.05 1ormA20 GLN 114 HG2 -0.19 -0.01 0.04 -0.04 2.40 2.19 1ormA20 GLN 114 HG3 -0.14 0.07 0.00 -0.04 2.39 2.28 1ormA20 GLN 114 HE21 -0.23 0.03 0.00 -0.04 6.97 6.73 1ormA20 GLN 114 HE22 -0.48 0.06 0.01 -0.04 7.69 7.24 1ormA20 PHE 115 H 0.10 0.30 -0.27 -0.55 8.34 7.93 1ormA20 PHE 115 HA -0.09 0.25 0.95 -0.75 4.62 4.97 1ormA20 PHE 115 HB2 -0.14 -0.08 -0.13 -0.04 3.15 2.76 1ormA20 PHE 115 HB3 -0.04 -0.04 0.14 -0.04 3.06 3.08 1ormA20 PHE 115 HD2 -0.13 -0.04 -0.15 -0.04 7.28 6.92 1ormA20 PHE 115 HE2 -0.10 0.01 -0.05 -0.04 7.38 7.20 1ormA20 PHE 115 HZ -0.08 0.01 -0.03 -0.04 7.32 7.18 1ormA20 ASN 116 H -0.11 0.38 0.10 -0.55 8.53 8.34 1ormA20 ASN 116 HA 0.08 0.21 0.90 -0.75 4.76 5.20 1ormA20 ASN 116 HB2 0.02 -0.23 0.18 -0.04 2.88 2.81 1ormA20 ASN 116 HB3 0.02 0.04 -0.17 -0.04 2.79 2.64 1ormA20 ASN 116 HD21 -0.01 -0.21 0.09 -0.04 7.03 6.86 1ormA20 ASN 116 HD22 -0.04 0.10 0.01 -0.04 7.74 7.77 1ormA20 PRO 117 HA 0.00 0.17 0.50 -0.51 4.44 4.60 1ormA20 PRO 117 HB2 0.03 0.08 0.04 -0.04 2.28 2.38 1ormA20 PRO 117 HB3 0.04 0.05 0.09 -0.04 2.02 2.17 1ormA20 PRO 117 HG2 0.04 0.02 0.02 -0.04 2.03 2.06 1ormA20 PRO 117 HG3 0.06 0.08 0.06 -0.04 2.03 2.19 1ormA20 PRO 117 HD2 0.04 -0.05 0.24 -0.04 3.68 3.87 1ormA20 PRO 117 HD3 0.08 0.19 0.21 -0.04 3.65 4.09 1ormA20 MET 118 H -0.00 -0.11 -0.58 -0.55 8.47 7.24 1ormA20 MET 118 HA -0.00 0.02 0.23 -0.75 4.52 4.01 1ormA20 MET 118 HB2 -0.01 0.02 -0.43 -0.04 2.15 1.69 1ormA20 MET 118 HB3 0.01 0.09 0.46 -0.04 2.03 2.55 1ormA20 MET 118 HG2 0.01 -0.02 0.03 -0.04 2.63 2.62 1ormA20 MET 118 HG3 0.01 -0.01 0.00 -0.04 2.56 2.52 1ormA20 MET 118 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 1ormA20 GLU 119 H 0.02 -0.16 0.06 -0.55 8.60 7.97 1ormA20 GLU 119 HA 0.02 0.32 1.00 -0.75 4.29 4.88 1ormA20 GLU 119 HB2 0.03 0.04 -0.12 -0.04 2.09 1.99 1ormA20 GLU 119 HB3 0.03 -0.15 0.10 -0.04 1.99 1.93 1ormA20 GLU 119 HG2 0.03 0.01 -0.15 -0.04 2.34 2.19 1ormA20 GLU 119 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 1ormA20 ASN 120 H 0.03 -0.10 0.18 -0.55 8.53 8.10 1ormA20 ASN 120 HA 0.05 0.16 0.32 -0.75 4.76 4.54 1ormA20 ASN 120 HB2 0.04 -0.06 -0.28 -0.04 2.88 2.53 1ormA20 ASN 120 HB3 0.05 -0.00 0.20 -0.04 2.79 3.00 1ormA20 ASN 120 HD21 0.03 -0.04 0.01 -0.04 7.03 6.98 1ormA20 ASN 120 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 1ormA20 VAL 121 H 0.03 0.04 0.25 -0.55 8.24 8.01 1ormA20 VAL 121 HA 0.03 0.34 0.72 -0.75 4.13 4.47 1ormA20 VAL 121 HB 0.05 -0.13 0.09 -0.04 2.12 2.09 1ormA20 VAL 121 HG13 0.05 0.13 -0.02 -0.04 0.97 1.09 1ormA20 VAL 121 HG23 0.05 -0.07 0.13 -0.04 0.95 1.01 1ormA20 ALA 122 H 0.02 0.05 -0.03 -0.55 8.40 7.89 1ormA20 ALA 122 HA 0.00 0.10 0.47 -0.75 4.34 4.17 1ormA20 ALA 122 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37 1ormA20 LEU 123 H 0.04 0.01 0.17 -0.55 8.37 8.05 1ormA20 LEU 123 HA 0.04 0.19 0.42 -0.75 4.35 4.25 1ormA20 LEU 123 HB2 -0.01 0.05 -0.41 -0.04 1.64 1.23 1ormA20 LEU 123 HB3 -0.00 -0.01 -0.01 -0.04 1.64 1.57 1ormA20 LEU 123 HG -0.03 -0.02 -0.06 -0.04 1.64 1.49 1ormA20 LEU 123 HD13 0.00 0.04 -0.05 -0.04 0.93 0.89 1ormA20 LEU 123 HD23 -0.00 0.01 0.13 -0.04 0.89 0.99 1ormA20 ASP 124 H 0.09 0.15 0.25 -0.55 8.40 8.34 1ormA20 ASP 124 HA 0.06 0.11 0.69 -0.75 4.63 4.74 1ormA20 ASP 124 HB2 0.16 0.09 0.27 -0.04 2.71 3.19 1ormA20 ASP 124 HB3 0.15 0.06 0.04 -0.04 2.70 2.91 1ormA20 PHE 125 H 0.21 -0.02 -0.04 -0.55 8.34 7.94 1ormA20 PHE 125 HA -0.12 0.20 0.80 -0.75 4.62 4.74 1ormA20 PHE 125 HB2 -0.04 -0.11 0.14 -0.04 3.15 3.11 1ormA20 PHE 125 HB3 -0.04 -0.01 0.11 -0.04 3.06 3.08 1ormA20 PHE 125 HD2 -0.11 -0.03 -0.10 -0.04 7.28 7.00 1ormA20 PHE 125 HE2 -0.15 0.00 -0.04 -0.04 7.38 7.15 1ormA20 PHE 125 HZ -0.13 0.00 -0.03 -0.04 7.32 7.12 1ormA20 SER 126 H -0.26 0.36 0.21 -0.55 8.46 8.24 1ormA20 SER 126 HA -0.00 0.24 1.15 -0.75 4.49 5.12 1ormA20 SER 126 HB2 -0.12 0.20 0.10 -0.04 3.95 4.08 1ormA20 SER 126 HB3 -0.04 -0.10 0.08 -0.04 3.93 3.83 1ormA20 TYR 127 H 0.11 -0.14 0.19 -0.55 8.29 7.90 1ormA20 TYR 127 HA -0.24 0.09 0.53 -0.75 4.56 4.19 1ormA20 TYR 127 HB2 -0.00 -0.12 -0.26 -0.04 3.06 2.64 1ormA20 TYR 127 HB3 0.05 0.17 -0.60 -0.04 2.98 2.56 1ormA20 TYR 127 HD2 -0.07 0.10 -0.10 -0.04 7.15 7.04 1ormA20 TYR 127 HE2 -0.25 0.01 -0.03 -0.04 6.85 6.53 1ormA20 GLU 128 H -0.28 0.09 0.16 -0.55 8.60 8.02 1ormA20 GLU 128 HA -0.04 0.11 0.98 -0.75 4.29 4.59 1ormA20 GLU 128 HB2 -0.02 0.12 -0.16 -0.04 2.09 1.99 1ormA20 GLU 128 HB3 -0.21 -0.12 0.10 -0.04 1.99 1.72 1ormA20 GLU 128 HG2 -0.13 -0.06 0.22 -0.04 2.34 2.33 1ormA20 GLU 128 HG3 -0.05 0.05 -0.04 -0.04 2.34 2.26 1ormA20 GLN 129 H 0.07 0.22 0.27 -0.55 8.47 8.48 1ormA20 GLN 129 HA 0.21 0.06 0.64 -0.75 4.36 4.52 1ormA20 GLN 129 HB2 0.06 0.06 0.14 -0.04 2.15 2.37 1ormA20 GLN 129 HB3 0.07 -0.16 0.29 -0.04 2.02 2.17 1ormA20 GLN 129 HG2 0.03 -0.06 -0.04 -0.04 2.40 2.30 1ormA20 GLN 129 HG3 0.08 0.38 0.00 -0.04 2.39 2.82 1ormA20 GLN 129 HE21 0.06 0.01 -0.02 -0.04 6.97 6.98 1ormA20 GLN 129 HE22 0.13 -0.03 -0.04 -0.04 7.69 7.71 1ormA20 SER 130 H 0.12 0.14 0.19 -0.55 8.46 8.36 1ormA20 SER 130 HA 0.09 -0.00 0.68 -0.75 4.49 4.50 1ormA20 SER 130 HB2 0.19 0.06 -0.14 -0.04 3.95 4.03 1ormA20 SER 130 HB3 0.18 -0.07 0.12 -0.04 3.93 4.12 1ormA20 ARG 131 H 0.11 0.28 0.17 -0.55 8.46 8.47 1ormA20 ARG 131 HA 0.15 -0.06 0.40 -0.75 4.34 4.08 1ormA20 ARG 131 HB2 0.07 0.14 -0.39 -0.04 1.90 1.68 1ormA20 ARG 131 HB3 0.08 -0.02 -0.16 -0.04 1.80 1.65 1ormA20 ARG 131 HG2 0.10 0.03 0.04 -0.04 1.67 1.80 1ormA20 ARG 131 HG3 0.22 -0.03 0.10 -0.04 1.67 1.93 1ormA20 ARG 131 HD2 0.24 -0.03 -0.05 -0.04 3.22 3.34 1ormA20 ARG 131 HD3 0.11 0.02 -0.06 -0.04 3.22 3.25 1ormA20 ILE 132 H 0.08 0.28 0.19 -0.55 8.25 8.26 1ormA20 ILE 132 HA 0.07 0.22 0.83 -0.75 4.18 4.55 1ormA20 ILE 132 HB 0.06 -0.04 -0.12 -0.04 1.89 1.75 1ormA20 ILE 132 HG12 0.04 -0.02 0.06 -0.04 1.49 1.53 1ormA20 ILE 132 HG13 0.05 0.27 -0.13 -0.04 1.21 1.36 1ormA20 ILE 132 HG23 0.04 -0.03 -0.27 -0.04 0.93 0.63 1ormA20 ILE 132 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.80 1ormA20 ARG 133 H 0.04 0.15 0.10 -0.55 8.46 8.20 1ormA20 ARG 133 HA 0.04 0.08 0.35 -0.75 4.34 4.06 1ormA20 ARG 133 HB2 0.02 -0.05 0.18 -0.04 1.90 2.02 1ormA20 ARG 133 HB3 0.02 0.06 0.08 -0.04 1.80 1.92 1ormA20 ARG 133 HG2 0.02 0.02 0.08 -0.04 1.67 1.75 1ormA20 ARG 133 HG3 0.01 0.01 0.08 -0.04 1.67 1.73 1ormA20 ARG 133 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1ormA20 ARG 133 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 1ormA20 SER 134 H 0.03 0.08 -0.06 -0.55 8.46 7.96 1ormA20 SER 134 HA 0.03 0.17 0.60 -0.75 4.49 4.53 1ormA20 SER 134 HB2 0.02 -0.05 0.15 -0.04 3.95 4.03 1ormA20 SER 134 HB3 0.02 0.04 0.24 -0.04 3.93 4.18 1ormA20 VAL 135 H 0.04 0.86 -0.36 -0.55 8.24 8.22 1ormA20 VAL 135 HA 0.04 0.08 0.65 -0.75 4.13 4.15 1ormA20 VAL 135 HB 0.05 -0.12 -0.11 -0.04 2.12 1.90 1ormA20 VAL 135 HG13 0.05 -0.06 -0.21 -0.04 0.97 0.71 1ormA20 VAL 135 HG23 0.04 0.01 -0.19 -0.04 0.95 0.77 1ormA20 ASP 136 H 0.04 0.20 0.09 -0.55 8.40 8.19 1ormA20 ASP 136 HA 0.06 0.17 0.93 -0.75 4.63 5.04 1ormA20 ASP 136 HB2 0.04 0.20 0.01 -0.04 2.71 2.92 1ormA20 ASP 136 HB3 0.04 0.01 -0.16 -0.04 2.70 2.54 1ormA20 VAL 137 H 0.05 0.33 -0.27 -0.55 8.24 7.80 1ormA20 VAL 137 HA 0.03 0.17 0.64 -0.75 4.13 4.22 1ormA20 VAL 137 HB 0.03 -0.11 0.02 -0.04 2.12 2.02 1ormA20 VAL 137 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.78 1ormA20 VAL 137 HG23 -0.01 -0.03 -0.20 -0.04 0.95 0.68 1ormA20 GLY 138 H 0.07 0.23 0.14 -0.55 8.43 8.33 1ormA20 GLY 138 HA2 0.06 0.03 0.49 -0.51 4.01 4.08 1ormA20 GLY 138 HA3 0.20 0.01 0.35 -0.51 4.01 4.06 1ormA20 THR 139 H -0.10 0.20 0.08 -0.55 8.28 7.91 1ormA20 THR 139 HA 0.05 0.10 0.91 -0.75 4.39 4.71 1ormA20 THR 139 HB -0.08 0.27 0.07 -0.04 4.32 4.54 1ormA20 THR 139 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.09 1ormA20 TRP 140 H 0.24 0.25 -0.05 -0.55 7.97 7.86 1ormA20 TRP 140 HA -0.07 0.23 0.97 -0.75 4.62 5.00 1ormA20 TRP 140 HB2 -0.05 -0.05 0.11 -0.04 3.23 3.20 1ormA20 TRP 140 HB3 -0.04 0.00 0.19 -0.04 3.23 3.34 1ormA20 TRP 140 HD1 -0.09 0.03 0.04 -0.04 7.22 7.15 1ormA20 TRP 140 HE1 -0.16 -0.02 0.02 -0.04 10.20 10.01 1ormA20 TRP 140 HE3 -0.07 -0.06 -0.09 -0.04 7.59 7.33 1ormA20 TRP 140 HZ2 -0.15 -0.01 0.00 -0.04 7.44 7.24 1ormA20 TRP 140 HZ3 -0.09 -0.03 -0.02 -0.04 7.13 6.95 1ormA20 TRP 140 HH2 -0.12 -0.01 -0.01 -0.04 7.19 7.01 1ormA20 ILE 141 H -0.00 0.41 0.16 -0.55 8.25 8.27 1ormA20 ILE 141 HA 0.11 0.06 0.57 -0.75 4.18 4.17 1ormA20 ILE 141 HB 0.11 0.09 -0.26 -0.04 1.89 1.79 1ormA20 ILE 141 HG12 0.22 -0.16 0.25 -0.04 1.49 1.76 1ormA20 ILE 141 HG13 0.12 -0.11 0.28 -0.04 1.21 1.47 1ormA20 ILE 141 HG23 0.06 0.04 -0.10 -0.04 0.93 0.89 1ormA20 ILE 141 HD13 0.11 -0.02 0.14 -0.04 0.88 1.07 1ormA20 ALA 142 H 0.09 0.20 0.28 -0.55 8.40 8.42 1ormA20 ALA 142 HA 0.04 0.42 0.74 -0.75 4.34 4.78 1ormA20 ALA 142 HB3 0.06 -0.00 0.07 -0.04 1.41 1.50 1ormA20 GLY 143 H 0.03 -0.28 -0.08 -0.55 8.43 7.56 1ormA20 GLY 143 HA2 -0.03 0.46 0.61 -0.51 4.01 4.54 1ormA20 GLY 143 HA3 -0.01 -0.09 0.19 -0.51 4.01 3.59 1ormA20 VAL 144 H -0.02 0.04 0.06 -0.55 8.24 7.77 1ormA20 VAL 144 HA 0.04 0.30 0.57 -0.75 4.13 4.28 1ormA20 VAL 144 HB 0.05 0.20 0.03 -0.04 2.12 2.36 1ormA20 VAL 144 HG13 -0.01 -0.01 0.05 -0.04 0.97 0.96 1ormA20 VAL 144 HG23 0.07 -0.00 0.04 -0.04 0.95 1.02 1ormA20 GLY 145 H 0.03 0.06 -0.04 -0.55 8.43 7.93 1ormA20 GLY 145 HA2 0.04 0.18 1.04 -0.51 4.01 4.76 1ormA20 GLY 145 HA3 -0.04 0.07 0.33 -0.51 4.01 3.85 1ormA20 TYR 146 H -0.19 0.13 0.11 -0.55 8.29 7.79 1ormA20 TYR 146 HA 0.01 0.20 0.92 -0.75 4.56 4.94 1ormA20 TYR 146 HB2 0.02 0.03 0.15 -0.04 3.06 3.22 1ormA20 TYR 146 HB3 0.01 0.03 -0.02 -0.04 2.98 2.96 1ormA20 TYR 146 HD2 0.01 0.02 0.13 -0.04 7.15 7.26 1ormA20 TYR 146 HE2 -0.00 0.01 0.06 -0.04 6.85 6.88 1ormA20 ARG 147 H -0.02 0.37 -0.07 -0.55 8.46 8.19 1ormA20 ARG 147 HA 0.08 0.07 0.24 -0.75 4.34 3.98 1ormA20 ARG 147 HB2 -0.31 -0.08 -0.35 -0.04 1.90 1.12 1ormA20 ARG 147 HB3 -0.01 -0.20 -0.16 -0.04 1.80 1.39 1ormA20 ARG 147 HG2 0.08 -0.09 0.24 -0.04 1.67 1.86 1ormA20 ARG 147 HG3 -0.10 0.10 0.30 -0.04 1.67 1.93 1ormA20 ARG 147 HD2 -0.00 -0.05 0.12 -0.04 3.22 3.25 1ormA20 ARG 147 HD3 0.11 -0.10 0.10 -0.04 3.22 3.29 1ormA20 PHE 148 H 0.43 0.16 -0.02 -0.55 8.34 8.36 1ormA20 PHE 148 HA 0.08 0.11 0.13 -0.75 4.62 4.19 1ormA20 PHE 148 HB2 0.00 -0.09 0.07 -0.04 3.15 3.09 1ormA20 PHE 148 HB3 0.04 0.02 -0.09 -0.04 3.06 3.00 1ormA20 PHE 148 HD2 0.12 -0.03 -0.02 -0.04 7.28 7.31 1ormA20 PHE 148 HE2 0.08 0.02 -0.01 -0.04 7.38 7.43 1ormA20 PHE 148 HZ -0.13 0.02 -0.00 -0.04 7.32 7.16