============================================================================= 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. TYR 9 0.840 -20.176 -40.225 -15.693 -99.200 -91.000 TYR 12 0.840 -15.157 -40.179 -6.451 -99.200 -91.000 TYR 14 0.840 -19.763 -50.540 -2.356 -99.200 -91.000 TYR 25 0.840 -11.751 -49.848 -18.804 -99.200 -91.000 PHE 26 1.000 -18.638 -46.384 -16.000 -99.200 -91.000 TYR 32 0.840 -29.690 -32.917 -16.945 -99.200 -91.000 TYR 40 0.840 -35.887 -42.143 -16.378 -99.200 -91.000 HIS 47 0.900 -11.562 -50.599 -23.652 -99.200 -91.000 HIS 49 0.900 -14.956 -56.398 -26.575 -99.200 -91.000 TRP 50 1.040 -12.706 -56.048 -22.945 -99.200 -91.000 TRP6 50 1.020 -10.735 -54.932 -22.253 -99.200 -91.000 HIS 59 0.900 -34.007 -48.367 -10.197 -99.200 -91.000 PHE 77 1.000 -27.341 -47.316 -15.870 -99.200 -91.000 TYR 93 0.840 -16.204 -63.911 -19.433 -99.200 -91.000 PHE 103 1.000 -6.324 -59.833 -17.869 -99.200 -91.000 TYR 105 0.840 -10.898 -58.142 -14.493 -99.200 -91.000 HIS 107 0.900 -12.549 -60.569 -10.558 -99.200 -91.000 HIS 108 0.900 -20.037 -61.035 -11.740 -99.200 -91.000 TYR 109 0.840 -14.255 -55.580 -9.660 -99.200 -91.000 TYR 113 0.840 -22.089 -45.019 -11.743 -99.200 -91.000 PHE 115 1.000 -24.503 -40.204 -11.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o6pA1 GLY 28 HA2 0.04 -0.06 0.14 -0.51 4.01 3.62 2o6pA1 GLY 28 HA3 0.04 -0.02 0.09 -0.51 4.01 3.61 2o6pA1 SER 29 H 0.10 0.16 0.08 -0.55 8.46 8.25 2o6pA1 SER 29 HA 0.05 0.00 0.92 -0.75 4.49 4.71 2o6pA1 SER 29 HB2 0.10 0.00 0.13 -0.04 3.95 4.13 2o6pA1 SER 29 HB3 0.03 0.00 0.14 -0.04 3.93 4.05 2o6pA1 ASP 30 H 0.05 0.22 0.13 -0.55 8.40 8.26 2o6pA1 ASP 30 HA 0.17 0.13 0.40 -0.75 4.63 4.58 2o6pA1 ASP 30 HB2 0.03 0.02 0.12 -0.04 2.71 2.85 2o6pA1 ASP 30 HB3 0.06 0.02 0.21 -0.04 2.70 2.95 2o6pA1 SER 31 H -0.05 0.17 -0.29 -0.55 8.46 7.75 2o6pA1 SER 31 HA -0.60 0.17 0.36 -0.75 4.49 3.66 2o6pA1 SER 31 HB2 -0.22 0.06 0.23 -0.04 3.95 3.98 2o6pA1 SER 31 HB3 -0.12 0.00 0.11 -0.04 3.93 3.88 2o6pA1 GLY 32 H -0.77 0.49 0.34 -0.55 8.43 7.95 2o6pA1 GLY 32 HA2 -0.18 0.04 0.36 -0.51 4.01 3.72 2o6pA1 GLY 32 HA3 -0.21 0.13 0.58 -0.51 4.01 4.01 2o6pA1 THR 33 H 0.06 0.17 0.21 -0.55 8.28 8.18 2o6pA1 THR 33 HA 0.09 0.16 1.15 -0.75 4.39 5.03 2o6pA1 THR 33 HB 0.11 0.09 0.12 -0.04 4.32 4.59 2o6pA1 THR 33 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.15 2o6pA1 LEU 34 H 0.20 0.61 0.13 -0.55 8.37 8.77 2o6pA1 LEU 34 HA 0.17 0.15 0.39 -0.75 4.35 4.29 2o6pA1 LEU 34 HB2 0.12 0.07 -0.02 -0.04 1.64 1.77 2o6pA1 LEU 34 HB3 0.19 0.06 -0.17 -0.04 1.64 1.68 2o6pA1 LEU 34 HG 0.25 -0.01 -0.29 -0.04 1.64 1.54 2o6pA1 LEU 34 HD13 -0.08 0.01 -0.04 -0.04 0.93 0.78 2o6pA1 LEU 34 HD23 0.18 -0.01 -0.36 -0.04 0.89 0.66 2o6pA1 ASN 35 H 0.14 0.25 0.08 -0.55 8.53 8.45 2o6pA1 ASN 35 HA 0.17 0.00 0.77 -0.75 4.76 4.95 2o6pA1 ASN 35 HB2 0.08 0.07 0.12 -0.04 2.88 3.11 2o6pA1 ASN 35 HB3 0.05 0.00 0.08 -0.04 2.79 2.88 2o6pA1 ASN 35 HD21 0.05 0.01 0.01 -0.04 7.03 7.06 2o6pA1 ASN 35 HD22 0.05 0.06 0.05 -0.04 7.74 7.86 2o6pA1 TYR 36 H -0.03 0.37 0.30 -0.55 8.29 8.38 2o6pA1 TYR 36 HA -0.05 0.25 0.64 -0.75 4.56 4.65 2o6pA1 TYR 36 HB2 -0.24 0.06 0.03 -0.04 3.06 2.87 2o6pA1 TYR 36 HB3 0.27 -0.00 -0.18 -0.04 2.98 3.03 2o6pA1 TYR 36 HD2 0.02 -0.03 -0.18 -0.04 7.15 6.92 2o6pA1 TYR 36 HE2 0.10 0.02 -0.12 -0.04 6.85 6.81 2o6pA1 GLU 37 H -0.21 0.55 0.34 -0.55 8.60 8.74 2o6pA1 GLU 37 HA -0.35 0.17 0.71 -0.75 4.29 4.06 2o6pA1 GLU 37 HB2 -0.17 0.04 -0.14 -0.04 2.09 1.77 2o6pA1 GLU 37 HB3 -0.47 -0.02 -0.04 -0.04 1.99 1.42 2o6pA1 GLU 37 HG2 -0.03 0.01 -0.14 -0.04 2.34 2.13 2o6pA1 GLU 37 HG3 -0.11 0.03 0.10 -0.04 2.34 2.32 2o6pA1 VAL 38 H -0.27 0.21 0.14 -0.55 8.24 7.77 2o6pA1 VAL 38 HA -0.52 0.20 0.99 -0.75 4.13 4.04 2o6pA1 VAL 38 HB -0.35 -0.07 0.04 -0.04 2.12 1.70 2o6pA1 VAL 38 HG13 -0.56 -0.01 -0.23 -0.04 0.97 0.14 2o6pA1 VAL 38 HG23 -1.14 0.03 -0.18 -0.04 0.95 -0.38 2o6pA1 TYR 39 H -0.20 0.87 0.30 -0.55 8.29 8.71 2o6pA1 TYR 39 HA -0.10 0.09 0.88 -0.75 4.56 4.67 2o6pA1 TYR 39 HB2 -0.09 0.03 0.06 -0.04 3.06 3.02 2o6pA1 TYR 39 HB3 -0.06 0.16 -0.10 -0.04 2.98 2.94 2o6pA1 TYR 39 HD2 -0.08 0.03 -0.27 -0.04 7.15 6.78 2o6pA1 TYR 39 HE2 -0.06 -0.02 -0.13 -0.04 6.85 6.60 2o6pA1 LYS 40 H 0.02 0.55 0.05 -0.55 8.42 8.48 2o6pA1 LYS 40 HA 0.01 -0.03 0.63 -0.75 4.32 4.17 2o6pA1 LYS 40 HB2 -0.03 -0.03 0.04 -0.04 1.87 1.82 2o6pA1 LYS 40 HB3 -0.03 0.01 0.02 -0.04 1.79 1.75 2o6pA1 LYS 40 HG2 0.02 0.13 -0.24 -0.04 1.46 1.33 2o6pA1 LYS 40 HG3 0.01 -0.06 0.05 -0.04 1.46 1.43 2o6pA1 LYS 40 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.59 2o6pA1 LYS 40 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.57 2o6pA1 LYS 40 HE2 0.01 0.05 -0.04 -0.04 2.99 2.97 2o6pA1 LYS 40 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2o6pA1 TYR 41 H 0.15 0.16 0.15 -0.55 8.29 8.20 2o6pA1 TYR 41 HA 0.01 -0.09 0.09 -0.75 4.56 3.81 2o6pA1 TYR 41 HB2 0.02 0.15 -0.03 -0.04 3.06 3.16 2o6pA1 TYR 41 HB3 0.02 0.03 0.08 -0.04 2.98 3.07 2o6pA1 TYR 41 HD2 0.03 -0.01 -0.13 -0.04 7.15 7.00 2o6pA1 TYR 41 HE2 0.04 0.00 -0.00 -0.04 6.85 6.84 2o6pA1 ASN 42 H 0.00 0.06 0.09 -0.55 8.53 8.13 2o6pA1 ASN 42 HA -0.09 0.00 0.32 -0.75 4.76 4.24 2o6pA1 ASN 42 HB2 -0.29 0.16 -0.16 -0.04 2.88 2.54 2o6pA1 ASN 42 HB3 -0.18 0.01 0.17 -0.04 2.79 2.76 2o6pA1 ASN 42 HD21 -0.97 -0.02 -0.06 -0.04 7.03 5.95 2o6pA1 ASN 42 HD22 -0.73 0.06 -0.11 -0.04 7.74 6.92 2o6pA1 THR 43 H 0.00 0.39 -0.11 -0.55 8.28 8.01 2o6pA1 THR 43 HA -0.07 0.20 0.71 -0.75 4.39 4.48 2o6pA1 THR 43 HB -0.09 -0.10 0.13 -0.04 4.32 4.22 2o6pA1 THR 43 HG23 -0.03 0.08 -0.28 -0.04 1.22 0.95 2o6pA1 ASN 44 H -0.17 0.18 0.08 -0.55 8.53 8.08 2o6pA1 ASN 44 HA -0.66 0.22 0.81 -0.75 4.76 4.38 2o6pA1 ASN 44 HB2 -0.17 0.01 0.07 -0.04 2.88 2.75 2o6pA1 ASN 44 HB3 -0.25 0.02 0.16 -0.04 2.79 2.68 2o6pA1 ASN 44 HD21 -0.02 0.02 -0.09 -0.04 7.03 6.90 2o6pA1 ASN 44 HD22 -0.06 0.01 -0.04 -0.04 7.74 7.60 2o6pA1 ASP 45 H -0.29 0.06 -0.21 -0.55 8.40 7.42 2o6pA1 ASP 45 HA -0.26 0.17 0.76 -0.75 4.63 4.55 2o6pA1 ASP 45 HB2 -0.11 -0.05 0.03 -0.04 2.71 2.54 2o6pA1 ASP 45 HB3 -0.10 0.10 0.00 -0.04 2.70 2.66 2o6pA1 THR 46 H -0.11 0.16 0.14 -0.55 8.28 7.93 2o6pA1 THR 46 HA 0.15 0.11 0.48 -0.75 4.39 4.38 2o6pA1 THR 46 HB -0.02 -0.01 0.10 -0.04 4.32 4.35 2o6pA1 THR 46 HG23 0.01 0.05 0.02 -0.04 1.22 1.25 2o6pA1 SER 47 H 0.03 0.68 0.40 -0.55 8.46 9.02 2o6pA1 SER 47 HA -0.03 0.11 0.56 -0.75 4.49 4.38 2o6pA1 SER 47 HB2 -0.04 0.05 -0.62 -0.04 3.95 3.30 2o6pA1 SER 47 HB3 -0.06 0.05 -0.16 -0.04 3.93 3.72 2o6pA1 ILE 48 H -0.04 0.19 0.15 -0.55 8.25 8.00 2o6pA1 ILE 48 HA 0.02 0.14 0.52 -0.75 4.18 4.11 2o6pA1 ILE 48 HB -0.05 -0.04 0.09 -0.04 1.89 1.86 2o6pA1 ILE 48 HG12 0.00 0.05 0.05 -0.04 1.49 1.55 2o6pA1 ILE 48 HG13 -0.02 -0.01 0.07 -0.04 1.21 1.21 2o6pA1 ILE 48 HG23 0.08 0.02 -0.10 -0.04 0.93 0.88 2o6pA1 ILE 48 HD13 -0.02 0.01 0.02 -0.04 0.88 0.85 2o6pA1 ALA 49 H 0.02 0.02 -0.33 -0.55 8.40 7.57 2o6pA1 ALA 49 HA 0.36 0.14 0.33 -0.75 4.34 4.41 2o6pA1 ALA 49 HB3 0.19 0.01 -0.08 -0.04 1.41 1.48 2o6pA1 ASN 50 H 0.05 0.44 -0.50 -0.55 8.53 7.97 2o6pA1 ASN 50 HA 0.04 -0.03 0.16 -0.75 4.76 4.17 2o6pA1 ASN 50 HB2 -0.04 0.06 0.24 -0.04 2.88 3.10 2o6pA1 ASN 50 HB3 -0.02 0.11 0.09 -0.04 2.79 2.93 2o6pA1 ASN 50 HD21 -0.08 0.03 0.02 -0.04 7.03 6.96 2o6pA1 ASN 50 HD22 -0.04 0.04 -0.04 -0.04 7.74 7.66 2o6pA1 ASP 51 H -0.03 0.22 -0.25 -0.55 8.40 7.79 2o6pA1 ASP 51 HA -0.09 0.09 0.40 -0.75 4.63 4.28 2o6pA1 ASP 51 HB2 -0.46 0.06 0.02 -0.04 2.71 2.29 2o6pA1 ASP 51 HB3 -0.36 -0.00 0.03 -0.04 2.70 2.34 2o6pA1 TYR 52 H 0.19 0.50 -0.40 -0.55 8.29 8.03 2o6pA1 TYR 52 HA 0.02 0.07 0.49 -0.75 4.56 4.39 2o6pA1 TYR 52 HB2 0.07 0.09 0.05 -0.04 3.06 3.22 2o6pA1 TYR 52 HB3 -0.04 0.08 0.11 -0.04 2.98 3.10 2o6pA1 TYR 52 HD2 -0.07 0.03 -0.07 -0.04 7.15 7.00 2o6pA1 TYR 52 HE2 -0.54 0.01 -0.07 -0.04 6.85 6.21 2o6pA1 PHE 53 H 0.32 0.48 -0.36 -0.55 8.34 8.22 2o6pA1 PHE 53 HA 0.21 0.09 0.93 -0.75 4.62 5.10 2o6pA1 PHE 53 HB2 0.07 0.11 0.12 -0.04 3.15 3.42 2o6pA1 PHE 53 HB3 0.32 0.02 -0.07 -0.04 3.06 3.29 2o6pA1 PHE 53 HD2 0.28 0.12 -0.18 -0.04 7.28 7.47 2o6pA1 PHE 53 HE2 0.23 -0.05 -0.16 -0.04 7.38 7.36 2o6pA1 PHE 53 HZ 0.17 -0.05 -0.14 -0.04 7.32 7.26 2o6pA1 ASN 54 H 0.18 0.54 0.30 -0.55 8.53 9.01 2o6pA1 ASN 54 HA 0.09 0.06 0.57 -0.75 4.76 4.73 2o6pA1 ASN 54 HB2 0.14 0.02 0.10 -0.04 2.88 3.10 2o6pA1 ASN 54 HB3 0.10 0.06 -0.04 -0.04 2.79 2.87 2o6pA1 ASN 54 HD21 0.03 -0.02 -0.13 -0.04 7.03 6.87 2o6pA1 ASN 54 HD22 0.06 -0.03 -0.11 -0.04 7.74 7.61 2o6pA1 LYS 55 H 0.05 0.19 0.23 -0.55 8.42 8.33 2o6pA1 LYS 55 HA 0.17 0.06 0.83 -0.75 4.32 4.62 2o6pA1 LYS 55 HB2 -0.01 0.00 0.08 -0.04 1.87 1.90 2o6pA1 LYS 55 HB3 -0.05 -0.10 0.16 -0.04 1.79 1.75 2o6pA1 LYS 55 HG2 -0.07 0.08 0.01 -0.04 1.46 1.45 2o6pA1 LYS 55 HG3 -0.14 -0.03 0.05 -0.04 1.46 1.31 2o6pA1 LYS 55 HD2 -0.79 -0.07 0.02 -0.04 1.69 0.80 2o6pA1 LYS 55 HD3 -0.37 0.09 -0.54 -0.04 1.68 0.81 2o6pA1 LYS 55 HE2 -0.33 -0.02 0.11 -0.04 2.99 2.71 2o6pA1 LYS 55 HE3 -0.71 -0.19 -0.09 -0.04 2.99 1.96 2o6pA1 PRO 56 HA 0.21 -0.01 0.46 -0.51 4.44 4.59 2o6pA1 PRO 56 HB2 0.16 0.14 0.03 -0.04 2.28 2.58 2o6pA1 PRO 56 HB3 0.12 -0.08 -0.02 -0.04 2.02 2.00 2o6pA1 PRO 56 HG2 0.10 0.04 -0.01 -0.04 2.03 2.12 2o6pA1 PRO 56 HG3 0.08 -0.00 0.04 -0.04 2.03 2.10 2o6pA1 PRO 56 HD2 0.07 0.11 0.43 -0.04 3.68 4.25 2o6pA1 PRO 56 HD3 0.06 0.07 0.08 -0.04 3.65 3.83 2o6pA1 ALA 57 H 0.41 0.41 0.31 -0.55 8.40 8.98 2o6pA1 ALA 57 HA 0.20 0.17 0.91 -0.75 4.34 4.86 2o6pA1 ALA 57 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 2o6pA1 LYS 58 H 0.09 0.49 0.38 -0.55 8.42 8.82 2o6pA1 LYS 58 HA 0.07 0.00 1.07 -0.75 4.32 4.70 2o6pA1 LYS 58 HB2 0.02 0.00 0.12 -0.04 1.87 1.97 2o6pA1 LYS 58 HB3 -0.04 0.00 0.12 -0.04 1.79 1.83 2o6pA1 LYS 58 HG2 -0.01 0.05 -0.04 -0.04 1.46 1.41 2o6pA1 LYS 58 HG3 0.04 0.00 -0.23 -0.04 1.46 1.23 2o6pA1 LYS 58 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 2o6pA1 LYS 58 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.57 2o6pA1 LYS 58 HE2 0.02 0.03 -0.09 -0.04 2.99 2.91 2o6pA1 LYS 58 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 2o6pA1 TYR 59 H -0.19 0.70 0.34 -0.55 8.29 8.58 2o6pA1 TYR 59 HA -0.01 0.21 0.95 -0.75 4.56 4.96 2o6pA1 TYR 59 HB2 -0.04 0.12 0.09 -0.04 3.06 3.19 2o6pA1 TYR 59 HB3 -0.05 -0.04 -0.12 -0.04 2.98 2.73 2o6pA1 TYR 59 HD2 0.01 -0.02 -0.49 -0.04 7.15 6.61 2o6pA1 TYR 59 HE2 0.01 0.13 -0.25 -0.04 6.85 6.71 2o6pA1 ILE 60 H 0.17 0.68 0.31 -0.55 8.25 8.86 2o6pA1 ILE 60 HA -0.03 0.00 0.80 -0.75 4.18 4.19 2o6pA1 ILE 60 HB 0.02 0.00 -0.03 -0.04 1.89 1.84 2o6pA1 ILE 60 HG12 -0.09 0.00 0.07 -0.04 1.49 1.43 2o6pA1 ILE 60 HG13 -0.05 -0.13 -0.58 -0.04 1.21 0.41 2o6pA1 ILE 60 HG23 -0.02 -0.00 -0.20 -0.04 0.93 0.67 2o6pA1 ILE 60 HD13 -0.06 -0.01 -0.11 -0.04 0.88 0.66 2o6pA1 LYS 61 H 0.09 0.79 0.35 -0.55 8.42 9.09 2o6pA1 LYS 61 HA 0.15 0.31 1.04 -0.75 4.32 5.07 2o6pA1 LYS 61 HB2 0.11 -0.02 -0.01 -0.04 1.87 1.90 2o6pA1 LYS 61 HB3 0.09 -0.04 0.21 -0.04 1.79 2.02 2o6pA1 LYS 61 HG2 0.06 -0.12 -0.26 -0.04 1.46 1.10 2o6pA1 LYS 61 HG3 0.05 0.08 -0.23 -0.04 1.46 1.33 2o6pA1 LYS 61 HD2 0.03 0.08 -0.19 -0.04 1.69 1.57 2o6pA1 LYS 61 HD3 0.05 -0.08 -0.06 -0.04 1.68 1.54 2o6pA1 LYS 61 HE2 0.03 -0.13 -0.08 -0.04 2.99 2.76 2o6pA1 LYS 61 HE3 0.02 -0.04 -0.10 -0.04 2.99 2.83 2o6pA1 LYS 62 H 0.20 0.74 0.23 -0.55 8.42 9.03 2o6pA1 LYS 62 HA 0.04 0.07 0.64 -0.75 4.32 4.32 2o6pA1 LYS 62 HB2 -0.03 -0.01 0.02 -0.04 1.87 1.81 2o6pA1 LYS 62 HB3 -0.01 0.08 -0.17 -0.04 1.79 1.64 2o6pA1 LYS 62 HG2 -0.05 -0.00 -0.22 -0.04 1.46 1.14 2o6pA1 LYS 62 HG3 -0.07 0.02 -0.17 -0.04 1.46 1.20 2o6pA1 LYS 62 HD2 -0.19 0.02 -0.11 -0.04 1.69 1.37 2o6pA1 LYS 62 HD3 -0.19 -0.01 -0.13 -0.04 1.68 1.31 2o6pA1 LYS 62 HE2 -1.01 -0.03 -0.15 -0.04 2.99 1.77 2o6pA1 LYS 62 HE3 -0.85 0.02 -0.13 -0.04 2.99 1.99 2o6pA1 ASN 63 H 0.03 0.18 0.13 -0.55 8.53 8.32 2o6pA1 ASN 63 HA 0.03 0.06 0.33 -0.75 4.76 4.42 2o6pA1 ASN 63 HB2 0.08 0.12 0.07 -0.04 2.88 3.11 2o6pA1 ASN 63 HB3 0.03 0.04 0.19 -0.04 2.79 3.01 2o6pA1 ASN 63 HD21 -0.01 0.02 0.01 -0.04 7.03 7.02 2o6pA1 ASN 63 HD22 0.01 0.02 0.07 -0.04 7.74 7.80 2o6pA1 GLY 64 H 0.04 0.04 -0.28 -0.55 8.43 7.69 2o6pA1 GLY 64 HA2 0.02 0.01 0.23 -0.51 4.01 3.76 2o6pA1 GLY 64 HA3 0.02 0.10 0.40 -0.51 4.01 4.02 2o6pA1 LYS 65 H 0.09 0.45 -0.46 -0.55 8.42 7.95 2o6pA1 LYS 65 HA -0.06 0.15 0.90 -0.75 4.32 4.56 2o6pA1 LYS 65 HB2 0.13 0.10 0.02 -0.04 1.87 2.08 2o6pA1 LYS 65 HB3 -0.32 -0.02 0.04 -0.04 1.79 1.45 2o6pA1 LYS 65 HG2 -0.05 -0.00 -0.04 -0.04 1.46 1.32 2o6pA1 LYS 65 HG3 0.01 0.13 -0.20 -0.04 1.46 1.37 2o6pA1 LYS 65 HD2 0.08 -0.00 -0.02 -0.04 1.69 1.71 2o6pA1 LYS 65 HD3 -0.08 -0.04 -0.01 -0.04 1.68 1.50 2o6pA1 LYS 65 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2o6pA1 LYS 65 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 2o6pA1 LEU 66 H -0.23 0.23 0.20 -0.55 8.37 8.03 2o6pA1 LEU 66 HA 0.00 0.17 0.89 -0.75 4.35 4.66 2o6pA1 LEU 66 HB2 -0.16 0.23 0.03 -0.04 1.64 1.70 2o6pA1 LEU 66 HB3 -0.10 -0.02 -0.15 -0.04 1.64 1.33 2o6pA1 LEU 66 HG -0.07 -0.07 -0.17 -0.04 1.64 1.29 2o6pA1 LEU 66 HD13 -0.08 -0.01 -0.28 -0.04 0.93 0.51 2o6pA1 LEU 66 HD23 -0.01 0.02 -0.42 -0.04 0.89 0.44 2o6pA1 TYR 67 H 0.15 0.61 0.38 -0.55 8.29 8.89 2o6pA1 TYR 67 HA -0.03 0.28 1.11 -0.75 4.56 5.16 2o6pA1 TYR 67 HB2 -0.01 -0.04 0.05 -0.04 3.06 3.01 2o6pA1 TYR 67 HB3 -0.02 -0.02 -0.08 -0.04 2.98 2.82 2o6pA1 TYR 67 HD2 -0.03 0.03 -0.31 -0.04 7.15 6.80 2o6pA1 TYR 67 HE2 -0.05 0.09 -0.12 -0.04 6.85 6.73 2o6pA1 VAL 68 H 0.05 0.57 0.34 -0.55 8.24 8.65 2o6pA1 VAL 68 HA 0.04 0.25 1.09 -0.75 4.13 4.77 2o6pA1 VAL 68 HB -0.12 0.01 0.04 -0.04 2.12 2.00 2o6pA1 VAL 68 HG13 -0.52 0.01 -0.10 -0.04 0.97 0.32 2o6pA1 VAL 68 HG23 -0.14 0.01 -0.03 -0.04 0.95 0.74 2o6pA1 GLN 69 H 0.06 0.77 0.26 -0.55 8.47 9.01 2o6pA1 GLN 69 HA 0.10 0.00 0.91 -0.75 4.36 4.61 2o6pA1 GLN 69 HB2 0.04 0.00 0.09 -0.04 2.15 2.24 2o6pA1 GLN 69 HB3 0.04 0.00 -0.10 -0.04 2.02 1.92 2o6pA1 GLN 69 HG2 0.01 0.00 -0.19 -0.04 2.40 2.18 2o6pA1 GLN 69 HG3 0.04 0.00 -0.46 -0.04 2.39 1.92 2o6pA1 GLN 69 HE21 -0.06 0.03 -0.13 -0.04 6.97 6.77 2o6pA1 GLN 69 HE22 -0.06 0.01 -0.16 -0.04 7.69 7.43 2o6pA1 ILE 70 H 0.21 0.76 0.29 -0.55 8.25 8.96 2o6pA1 ILE 70 HA 0.16 0.15 0.86 -0.75 4.18 4.60 2o6pA1 ILE 70 HB 0.42 0.00 0.09 -0.04 1.89 2.36 2o6pA1 ILE 70 HG12 -0.16 0.06 -0.11 -0.04 1.49 1.25 2o6pA1 ILE 70 HG13 0.08 -0.13 -0.32 -0.04 1.21 0.80 2o6pA1 ILE 70 HG23 0.49 0.02 -0.22 -0.04 0.93 1.17 2o6pA1 ILE 70 HD13 -0.07 0.00 -0.12 -0.04 0.88 0.65 2o6pA1 THR 71 H 0.21 0.29 0.22 -0.55 8.28 8.45 2o6pA1 THR 71 HA 0.10 0.31 1.15 -0.75 4.39 5.19 2o6pA1 THR 71 HB 0.12 0.04 0.11 -0.04 4.32 4.54 2o6pA1 THR 71 HG23 0.05 0.00 -0.20 -0.04 1.22 1.03 2o6pA1 VAL 72 H 0.04 0.46 0.38 -0.55 8.24 8.58 2o6pA1 VAL 72 HA -0.07 0.19 1.19 -0.75 4.13 4.69 2o6pA1 VAL 72 HB -0.16 0.25 0.11 -0.04 2.12 2.28 2o6pA1 VAL 72 HG13 -0.52 -0.03 -0.11 -0.04 0.97 0.27 2o6pA1 VAL 72 HG23 0.01 -0.03 0.01 -0.04 0.95 0.90 2o6pA1 ASN 73 H 0.05 0.58 0.25 -0.55 8.53 8.86 2o6pA1 ASN 73 HA 0.02 0.18 0.93 -0.75 4.76 5.14 2o6pA1 ASN 73 HB2 0.04 -0.03 0.18 -0.04 2.88 3.02 2o6pA1 ASN 73 HB3 0.04 -0.02 0.04 -0.04 2.79 2.81 2o6pA1 ASN 73 HD21 0.01 0.48 0.06 -0.04 7.03 7.54 2o6pA1 ASN 73 HD22 0.05 -0.10 -0.17 -0.04 7.74 7.49 2o6pA1 HIS 74 H -0.15 0.23 0.24 -0.55 8.41 8.18 2o6pA1 HIS 74 HA -0.29 0.00 0.39 -0.75 4.63 3.98 2o6pA1 HIS 74 HB2 -0.04 0.19 0.11 -0.04 3.26 3.48 2o6pA1 HIS 74 HB3 -0.77 -0.09 0.22 -0.04 3.20 2.52 2o6pA1 HIS 74 HD2 -2.51 -0.02 0.02 -0.04 6.97 4.41 2o6pA1 HIS 74 HE1 -0.11 0.03 -0.03 -0.04 7.75 7.60 2o6pA1 SER 75 H 0.01 0.69 -0.12 -0.55 8.46 8.50 2o6pA1 SER 75 HA 0.06 0.09 0.15 -0.75 4.49 4.03 2o6pA1 SER 75 HB2 0.03 -0.03 -0.29 -0.04 3.95 3.62 2o6pA1 SER 75 HB3 0.04 -0.08 -0.34 -0.04 3.93 3.50 2o6pA1 HIS 76 H 0.26 0.05 -0.31 -0.55 8.41 7.87 2o6pA1 HIS 76 HA 0.10 0.13 0.27 -0.75 4.63 4.38 2o6pA1 HIS 76 HB2 0.12 0.04 0.08 -0.04 3.26 3.46 2o6pA1 HIS 76 HB3 0.04 -0.06 0.04 -0.04 3.20 3.18 2o6pA1 HIS 76 HD2 0.23 0.02 -0.05 -0.04 6.97 7.12 2o6pA1 HIS 76 HE1 -0.28 0.00 -0.01 -0.04 7.75 7.42 2o6pA1 TRP 77 H 0.05 0.32 -0.36 -0.55 7.97 7.43 2o6pA1 TRP 77 HA -0.13 0.31 0.71 -0.75 4.62 4.75 2o6pA1 TRP 77 HB2 -0.11 0.26 0.09 -0.04 3.23 3.42 2o6pA1 TRP 77 HB3 -0.16 -0.12 -0.01 -0.04 3.23 2.90 2o6pA1 TRP 77 HD1 -0.88 0.03 -0.21 -0.04 7.22 6.12 2o6pA1 TRP 77 HE1 -0.05 -0.01 -0.05 -0.04 10.20 10.06 2o6pA1 TRP 77 HE3 -0.40 0.02 -0.04 -0.04 7.59 7.14 2o6pA1 TRP 77 HZ2 0.13 0.02 -0.04 -0.04 7.44 7.51 2o6pA1 TRP 77 HZ3 -0.13 0.00 -0.05 -0.04 7.13 6.92 2o6pA1 TRP 77 HH2 0.08 -0.00 -0.03 -0.04 7.19 7.19 2o6pA1 ILE 78 H 0.16 0.47 -0.26 -0.55 8.25 8.06 2o6pA1 ILE 78 HA 0.12 0.16 0.98 -0.75 4.18 4.70 2o6pA1 ILE 78 HB 0.08 0.05 0.15 -0.04 1.89 2.13 2o6pA1 ILE 78 HG12 0.05 -0.06 -0.08 -0.04 1.49 1.36 2o6pA1 ILE 78 HG13 0.08 0.02 -0.17 -0.04 1.21 1.10 2o6pA1 ILE 78 HG23 0.11 -0.04 -0.09 -0.04 0.93 0.86 2o6pA1 ILE 78 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.70 2o6pA1 THR 79 H 0.12 0.38 0.15 -0.55 8.28 8.37 2o6pA1 THR 79 HA 0.09 0.18 0.44 -0.75 4.39 4.35 2o6pA1 THR 79 HB 0.04 -0.03 0.04 -0.04 4.32 4.34 2o6pA1 THR 79 HG23 0.07 0.02 -0.11 -0.04 1.22 1.17 2o6pA1 GLY 80 H 0.12 0.29 0.06 -0.55 8.43 8.36 2o6pA1 GLY 80 HA2 0.11 0.12 0.41 -0.51 4.01 4.14 2o6pA1 GLY 80 HA3 0.12 0.05 0.35 -0.51 4.01 4.02 2o6pA1 MET 81 H 0.18 0.26 0.21 -0.55 8.47 8.57 2o6pA1 MET 81 HA 0.24 0.00 0.90 -0.75 4.52 4.91 2o6pA1 MET 81 HB2 0.44 -0.06 0.03 -0.04 2.15 2.51 2o6pA1 MET 81 HB3 0.44 0.00 -0.00 -0.04 2.03 2.43 2o6pA1 MET 81 HG2 0.29 0.00 0.01 -0.04 2.63 2.89 2o6pA1 MET 81 HG3 0.21 -0.04 -0.49 -0.04 2.56 2.20 2o6pA1 MET 81 HE3 0.57 -0.01 -0.12 -0.04 2.10 2.50 2o6pA1 SER 82 H 0.21 0.59 0.33 -0.55 8.46 9.04 2o6pA1 SER 82 HA 0.40 0.00 0.61 -0.75 4.49 4.74 2o6pA1 SER 82 HB2 0.14 0.00 -0.38 -0.04 3.95 3.68 2o6pA1 SER 82 HB3 0.16 0.00 -0.18 -0.04 3.93 3.86 2o6pA1 ILE 83 H 0.24 0.78 0.23 -0.55 8.25 8.96 2o6pA1 ILE 83 HA -0.01 0.09 0.89 -0.75 4.18 4.41 2o6pA1 ILE 83 HB -0.19 0.07 0.04 -0.04 1.89 1.77 2o6pA1 ILE 83 HG12 -0.52 0.03 -0.06 -0.04 1.49 0.90 2o6pA1 ILE 83 HG13 -0.99 -0.14 -0.50 -0.04 1.21 -0.45 2o6pA1 ILE 83 HG23 -0.16 0.03 -0.12 -0.04 0.93 0.64 2o6pA1 ILE 83 HD13 -1.27 0.01 -0.13 -0.04 0.88 -0.54 2o6pA1 GLU 84 H 0.04 0.62 0.31 -0.55 8.60 9.02 2o6pA1 GLU 84 HA 0.00 0.06 0.39 -0.75 4.29 3.99 2o6pA1 GLU 84 HB2 0.05 -0.06 -0.14 -0.04 2.09 1.89 2o6pA1 GLU 84 HB3 0.07 0.16 0.16 -0.04 1.99 2.34 2o6pA1 GLU 84 HG2 -0.00 0.04 0.15 -0.04 2.34 2.49 2o6pA1 GLU 84 HG3 0.02 -0.01 0.14 -0.04 2.34 2.45 2o6pA1 GLY 85 H -0.01 -0.04 -0.43 -0.55 8.43 7.40 2o6pA1 GLY 85 HA2 -0.04 -0.04 0.19 -0.51 4.01 3.61 2o6pA1 GLY 85 HA3 -0.17 0.18 0.47 -0.51 4.01 3.98 2o6pA1 HIS 86 H -0.01 0.53 -0.30 -0.55 8.41 8.09 2o6pA1 HIS 86 HA 0.07 0.17 0.90 -0.75 4.63 5.03 2o6pA1 HIS 86 HB2 0.16 0.00 0.21 -0.04 3.26 3.60 2o6pA1 HIS 86 HB3 0.10 0.03 0.08 -0.04 3.20 3.37 2o6pA1 HIS 86 HD2 0.03 0.19 0.08 -0.04 6.97 7.22 2o6pA1 HIS 86 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 2o6pA1 LYS 87 H 0.14 0.18 0.16 -0.55 8.42 8.35 2o6pA1 LYS 87 HA 0.19 0.00 0.69 -0.75 4.32 4.45 2o6pA1 LYS 87 HB2 0.07 0.00 0.13 -0.04 1.87 2.03 2o6pA1 LYS 87 HB3 0.08 0.00 0.12 -0.04 1.79 1.95 2o6pA1 LYS 87 HG2 0.09 0.00 0.01 -0.04 1.46 1.52 2o6pA1 LYS 87 HG3 0.09 -0.04 0.03 -0.04 1.46 1.49 2o6pA1 LYS 87 HD2 0.05 0.00 0.01 -0.04 1.69 1.71 2o6pA1 LYS 87 HD3 0.05 0.02 0.05 -0.04 1.68 1.77 2o6pA1 LYS 87 HE2 0.04 0.04 0.03 -0.04 2.99 3.07 2o6pA1 LYS 87 HE3 0.05 -0.03 0.00 -0.04 2.99 2.97 2o6pA1 GLU 88 H 0.17 0.48 0.36 -0.55 8.60 9.06 2o6pA1 GLU 88 HA -0.78 0.11 0.39 -0.75 4.29 3.25 2o6pA1 GLU 88 HB2 -0.27 -0.03 -0.09 -0.04 2.09 1.66 2o6pA1 GLU 88 HB3 0.06 -0.04 0.05 -0.04 1.99 2.02 2o6pA1 GLU 88 HG2 0.09 -0.02 0.23 -0.04 2.34 2.59 2o6pA1 GLU 88 HG3 -0.01 0.02 -0.05 -0.04 2.34 2.26 2o6pA1 ASN 89 H -0.41 0.55 0.30 -0.55 8.53 8.42 2o6pA1 ASN 89 HA -0.09 0.15 0.77 -0.75 4.76 4.84 2o6pA1 ASN 89 HB2 -0.08 0.06 0.10 -0.04 2.88 2.93 2o6pA1 ASN 89 HB3 -0.14 0.03 0.26 -0.04 2.79 2.90 2o6pA1 ASN 89 HD21 -0.08 0.03 -0.07 -0.04 7.03 6.86 2o6pA1 ASN 89 HD22 -0.10 -0.03 -0.02 -0.04 7.74 7.55 2o6pA1 ILE 90 H -0.06 0.22 0.00 -0.55 8.25 7.86 2o6pA1 ILE 90 HA -0.07 0.04 0.54 -0.75 4.18 3.94 2o6pA1 ILE 90 HB -0.02 0.03 0.12 -0.04 1.89 1.98 2o6pA1 ILE 90 HG12 -0.01 -0.02 -0.09 -0.04 1.49 1.32 2o6pA1 ILE 90 HG13 -0.03 -0.02 -0.06 -0.04 1.21 1.05 2o6pA1 ILE 90 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.72 2o6pA1 ILE 90 HD13 0.02 0.02 -0.04 -0.04 0.88 0.84 2o6pA1 ILE 91 H -0.05 0.51 0.51 -0.55 8.25 8.67 2o6pA1 ILE 91 HA -0.04 0.21 0.80 -0.75 4.18 4.40 2o6pA1 ILE 91 HB -0.04 -0.00 0.05 -0.04 1.89 1.85 2o6pA1 ILE 91 HG12 -0.04 0.06 -0.07 -0.04 1.49 1.40 2o6pA1 ILE 91 HG13 -0.02 -0.03 -0.14 -0.04 1.21 0.98 2o6pA1 ILE 91 HG23 -0.08 0.04 -0.07 -0.04 0.93 0.78 2o6pA1 ILE 91 HD13 -0.03 -0.02 -0.14 -0.04 0.88 0.65 2o6pA1 SER 92 H -0.01 0.36 0.26 -0.55 8.46 8.52 2o6pA1 SER 92 HA -0.01 0.00 0.48 -0.75 4.49 4.21 2o6pA1 SER 92 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 2o6pA1 SER 92 HB3 -0.01 0.15 -0.11 -0.04 3.93 3.92 2o6pA1 LYS 93 H -0.00 0.33 0.19 -0.55 8.42 8.38 2o6pA1 LYS 93 HA 0.01 0.16 0.84 -0.75 4.32 4.57 2o6pA1 LYS 93 HB2 -0.00 -0.00 0.05 -0.04 1.87 1.88 2o6pA1 LYS 93 HB3 0.00 0.00 0.01 -0.04 1.79 1.77 2o6pA1 LYS 93 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 2o6pA1 LYS 93 HG3 0.00 -0.06 -0.38 -0.04 1.46 0.98 2o6pA1 LYS 93 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 2o6pA1 LYS 93 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.59 2o6pA1 LYS 93 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.86 2o6pA1 LYS 93 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 2o6pA1 ASN 94 H -0.00 0.79 0.14 -0.55 8.53 8.91 2o6pA1 ASN 94 HA -0.01 0.18 0.79 -0.75 4.76 4.97 2o6pA1 ASN 94 HB2 -0.00 0.10 -0.04 -0.04 2.88 2.90 2o6pA1 ASN 94 HB3 -0.01 -0.03 0.16 -0.04 2.79 2.88 2o6pA1 ASN 94 HD21 -0.01 0.06 -0.01 -0.04 7.03 7.03 2o6pA1 ASN 94 HD22 -0.01 0.07 -0.02 -0.04 7.74 7.74 2o6pA1 THR 95 H -0.02 0.25 0.02 -0.55 8.28 7.99 2o6pA1 THR 95 HA -0.03 0.00 0.41 -0.75 4.39 4.02 2o6pA1 THR 95 HB -0.03 0.00 0.04 -0.04 4.32 4.29 2o6pA1 THR 95 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.19 2o6pA1 ALA 96 H -0.03 0.09 -0.09 -0.55 8.40 7.82 2o6pA1 ALA 96 HA -0.04 0.16 0.49 -0.75 4.34 4.20 2o6pA1 ALA 96 HB3 -0.03 0.02 0.06 -0.04 1.41 1.43 2o6pA1 LYS 97 H -0.03 0.02 -0.25 -0.55 8.42 7.60 2o6pA1 LYS 97 HA -0.06 0.21 0.65 -0.75 4.32 4.37 2o6pA1 LYS 97 HB2 -0.03 -0.05 0.02 -0.04 1.87 1.77 2o6pA1 LYS 97 HB3 -0.04 0.05 0.07 -0.04 1.79 1.83 2o6pA1 LYS 97 HG2 -0.03 0.08 -0.05 -0.04 1.46 1.41 2o6pA1 LYS 97 HG3 -0.02 -0.09 -0.05 -0.04 1.46 1.25 2o6pA1 LYS 97 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 2o6pA1 LYS 97 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.58 2o6pA1 LYS 97 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 2o6pA1 LYS 97 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.95 2o6pA1 ASP 98 H -0.06 0.11 -0.45 -0.55 8.40 7.46 2o6pA1 ASP 98 HA -0.05 0.02 0.34 -0.75 4.63 4.19 2o6pA1 ASP 98 HB2 -0.15 0.12 -0.03 -0.04 2.71 2.61 2o6pA1 ASP 98 HB3 -0.18 0.13 0.18 -0.04 2.70 2.79 2o6pA1 GLU 99 H -0.02 0.46 0.10 -0.55 8.60 8.59 2o6pA1 GLU 99 HA 0.00 0.33 1.00 -0.75 4.29 4.87 2o6pA1 GLU 99 HB2 -0.00 -0.15 0.00 -0.04 2.09 1.90 2o6pA1 GLU 99 HB3 0.02 0.04 0.03 -0.04 1.99 2.04 2o6pA1 GLU 99 HG2 0.00 0.08 0.04 -0.04 2.34 2.42 2o6pA1 GLU 99 HG3 -0.03 0.13 -0.39 -0.04 2.34 2.01 2o6pA1 ARG 100 H 0.03 0.53 0.34 -0.55 8.46 8.80 2o6pA1 ARG 100 HA 0.02 0.01 0.46 -0.75 4.34 4.08 2o6pA1 ARG 100 HB2 0.02 0.11 0.22 -0.04 1.90 2.20 2o6pA1 ARG 100 HB3 0.03 0.00 -0.01 -0.04 1.80 1.78 2o6pA1 ARG 100 HG2 0.04 0.00 -0.02 -0.04 1.67 1.66 2o6pA1 ARG 100 HG3 0.05 -0.04 -0.28 -0.04 1.67 1.35 2o6pA1 ARG 100 HD2 0.03 -0.03 -0.09 -0.04 3.22 3.09 2o6pA1 ARG 100 HD3 0.04 0.04 -0.08 -0.04 3.22 3.18 2o6pA1 THR 101 H 0.02 0.64 0.28 -0.55 8.28 8.66 2o6pA1 THR 101 HA 0.07 0.35 1.03 -0.75 4.39 5.09 2o6pA1 THR 101 HB 0.01 -0.11 0.07 -0.04 4.32 4.25 2o6pA1 THR 101 HG23 0.04 0.00 -0.33 -0.04 1.22 0.89 2o6pA1 SER 102 H 0.10 0.75 0.34 -0.55 8.46 9.10 2o6pA1 SER 102 HA -0.10 0.16 1.04 -0.75 4.49 4.83 2o6pA1 SER 102 HB2 0.13 0.04 0.05 -0.04 3.95 4.13 2o6pA1 SER 102 HB3 -0.48 -0.02 -0.12 -0.04 3.93 3.27 2o6pA1 GLU 103 H -0.24 0.77 0.39 -0.55 8.60 8.97 2o6pA1 GLU 103 HA 0.00 0.32 1.09 -0.75 4.29 4.95 2o6pA1 GLU 103 HB2 -0.07 -0.06 0.01 -0.04 2.09 1.93 2o6pA1 GLU 103 HB3 -0.11 0.04 0.16 -0.04 1.99 2.04 2o6pA1 GLU 103 HG2 0.08 -0.02 -0.25 -0.04 2.34 2.12 2o6pA1 GLU 103 HG3 0.07 0.04 -0.08 -0.04 2.34 2.32 2o6pA1 PHE 104 H 0.23 0.63 0.37 -0.55 8.34 9.01 2o6pA1 PHE 104 HA 0.06 0.17 0.89 -0.75 4.62 4.98 2o6pA1 PHE 104 HB2 -0.05 -0.07 0.01 -0.04 3.15 3.00 2o6pA1 PHE 104 HB3 0.01 0.14 -0.04 -0.04 3.06 3.13 2o6pA1 PHE 104 HD2 0.04 0.12 -0.13 -0.04 7.28 7.27 2o6pA1 PHE 104 HE2 0.11 -0.03 -0.26 -0.04 7.38 7.16 2o6pA1 PHE 104 HZ 0.14 -0.02 -0.16 -0.04 7.32 7.24 2o6pA1 GLU 105 H 0.02 0.14 0.13 -0.55 8.60 8.34 2o6pA1 GLU 105 HA -0.55 0.24 0.90 -0.75 4.29 4.13 2o6pA1 GLU 105 HB2 -0.30 -0.03 0.12 -0.04 2.09 1.84 2o6pA1 GLU 105 HB3 -0.59 -0.02 0.12 -0.04 1.99 1.46 2o6pA1 GLU 105 HG2 -0.33 0.06 -0.10 -0.04 2.34 1.93 2o6pA1 GLU 105 HG3 -0.73 0.03 0.07 -0.04 2.34 1.66 2o6pA1 VAL 106 H -0.28 0.71 0.33 -0.55 8.24 8.45 2o6pA1 VAL 106 HA -0.03 0.15 0.80 -0.75 4.13 4.30 2o6pA1 VAL 106 HB -0.16 -0.03 0.04 -0.04 2.12 1.92 2o6pA1 VAL 106 HG13 -0.22 -0.00 -0.26 -0.04 0.97 0.45 2o6pA1 VAL 106 HG23 -0.26 -0.01 -0.27 -0.04 0.95 0.37 2o6pA1 SER 107 H -0.02 0.14 0.12 -0.55 8.46 8.16 2o6pA1 SER 107 HA -0.05 0.14 0.59 -0.75 4.49 4.41 2o6pA1 SER 107 HB2 -0.01 0.03 0.13 -0.04 3.95 4.07 2o6pA1 SER 107 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 2o6pA1 LYS 108 H -0.08 0.15 -0.22 -0.55 8.42 7.71 2o6pA1 LYS 108 HA -0.07 0.15 0.54 -0.75 4.32 4.20 2o6pA1 LYS 108 HB2 -0.02 0.01 0.03 -0.04 1.87 1.85 2o6pA1 LYS 108 HB3 -0.02 0.12 -0.30 -0.04 1.79 1.55 2o6pA1 LYS 108 HG2 0.02 -0.13 -0.22 -0.04 1.46 1.09 2o6pA1 LYS 108 HG3 0.03 -0.04 -0.61 -0.04 1.46 0.79 2o6pA1 LYS 108 HD2 0.04 0.05 -0.24 -0.04 1.69 1.50 2o6pA1 LYS 108 HD3 0.01 0.05 -0.11 -0.04 1.68 1.59 2o6pA1 LYS 108 HE2 0.03 -0.08 -0.10 -0.04 2.99 2.80 2o6pA1 LYS 108 HE3 0.07 -0.01 -0.29 -0.04 2.99 2.72 2o6pA1 LEU 109 H -0.09 0.25 0.07 -0.55 8.37 8.05 2o6pA1 LEU 109 HA -0.24 0.14 0.74 -0.75 4.35 4.23 2o6pA1 LEU 109 HB2 -0.21 0.22 -0.01 -0.04 1.64 1.60 2o6pA1 LEU 109 HB3 -0.31 -0.09 0.03 -0.04 1.64 1.22 2o6pA1 LEU 109 HG -0.17 -0.02 -0.25 -0.04 1.64 1.16 2o6pA1 LEU 109 HD13 -0.49 0.01 -0.13 -0.04 0.93 0.28 2o6pA1 LEU 109 HD23 -0.20 0.00 -0.19 -0.04 0.89 0.45 2o6pA1 ASN 110 H -0.03 0.10 -0.10 -0.55 8.53 7.95 2o6pA1 ASN 110 HA 0.07 0.21 0.72 -0.75 4.76 5.00 2o6pA1 ASN 110 HB2 -0.02 0.15 -0.43 -0.04 2.88 2.54 2o6pA1 ASN 110 HB3 -0.01 -0.05 0.03 -0.04 2.79 2.72 2o6pA1 ASN 110 HD21 0.02 -0.08 -0.05 -0.04 7.03 6.87 2o6pA1 ASN 110 HD22 0.00 0.60 -0.17 -0.04 7.74 8.14 2o6pA1 GLY 111 H 0.10 0.63 0.25 -0.55 8.43 8.86 2o6pA1 GLY 111 HA2 0.04 0.03 0.34 -0.51 4.01 3.90 2o6pA1 GLY 111 HA3 0.05 0.18 0.72 -0.51 4.01 4.45 2o6pA1 LYS 112 H 0.04 0.16 0.16 -0.55 8.42 8.23 2o6pA1 LYS 112 HA -0.00 0.36 0.94 -0.75 4.32 4.87 2o6pA1 LYS 112 HB2 0.03 -0.02 0.12 -0.04 1.87 1.96 2o6pA1 LYS 112 HB3 0.03 -0.03 -0.02 -0.04 1.79 1.73 2o6pA1 LYS 112 HG2 -0.02 0.06 -0.06 -0.04 1.46 1.40 2o6pA1 LYS 112 HG3 0.02 -0.07 -0.04 -0.04 1.46 1.33 2o6pA1 LYS 112 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.66 2o6pA1 LYS 112 HD3 0.07 -0.02 -0.07 -0.04 1.68 1.61 2o6pA1 LYS 112 HE2 0.26 0.03 -0.08 -0.04 2.99 3.15 2o6pA1 LYS 112 HE3 0.11 -0.01 -0.06 -0.04 2.99 2.98 2o6pA1 ILE 113 H 0.05 0.56 0.31 -0.55 8.25 8.63 2o6pA1 ILE 113 HA 0.08 0.14 0.81 -0.75 4.18 4.47 2o6pA1 ILE 113 HB 0.20 -0.06 0.06 -0.04 1.89 2.05 2o6pA1 ILE 113 HG12 0.10 0.11 -0.14 -0.04 1.49 1.51 2o6pA1 ILE 113 HG13 0.23 -0.01 -0.61 -0.04 1.21 0.78 2o6pA1 ILE 113 HG23 0.07 0.04 0.03 -0.04 0.93 1.03 2o6pA1 ILE 113 HD13 0.08 -0.01 -0.07 -0.04 0.88 0.85 2o6pA1 ASP 114 H 0.10 0.16 0.20 -0.55 8.40 8.31 2o6pA1 ASP 114 HA 0.18 0.15 0.91 -0.75 4.63 5.12 2o6pA1 ASP 114 HB2 0.15 -0.02 0.18 -0.04 2.71 2.97 2o6pA1 ASP 114 HB3 0.27 0.06 0.14 -0.04 2.70 3.13 2o6pA1 GLY 115 H 0.16 0.73 0.50 -0.55 8.43 9.28 2o6pA1 GLY 115 HA2 0.11 -0.05 0.72 -0.51 4.01 4.28 2o6pA1 GLY 115 HA3 0.25 0.11 0.49 -0.51 4.01 4.35 2o6pA1 LYS 116 H 0.14 0.57 0.38 -0.55 8.42 8.96 2o6pA1 LYS 116 HA 0.07 0.00 1.02 -0.75 4.32 4.66 2o6pA1 LYS 116 HB2 0.10 -0.15 0.00 -0.04 1.87 1.78 2o6pA1 LYS 116 HB3 0.09 0.00 0.03 -0.04 1.79 1.86 2o6pA1 LYS 116 HG2 -0.01 0.00 -0.04 -0.04 1.46 1.37 2o6pA1 LYS 116 HG3 0.03 0.00 -0.55 -0.04 1.46 0.90 2o6pA1 LYS 116 HD2 0.05 -0.09 -0.14 -0.04 1.69 1.46 2o6pA1 LYS 116 HD3 0.03 0.00 -0.11 -0.04 1.68 1.56 2o6pA1 LYS 116 HE2 0.02 -0.04 -0.13 -0.04 2.99 2.80 2o6pA1 LYS 116 HE3 0.02 0.00 -0.09 -0.04 2.99 2.88 2o6pA1 ILE 117 H 0.16 0.69 0.33 -0.55 8.25 8.87 2o6pA1 ILE 117 HA 0.20 0.21 0.92 -0.75 4.18 4.76 2o6pA1 ILE 117 HB 0.27 -0.03 -0.18 -0.04 1.89 1.91 2o6pA1 ILE 117 HG12 0.20 0.04 -0.19 -0.04 1.49 1.50 2o6pA1 ILE 117 HG13 0.22 0.11 0.15 -0.04 1.21 1.65 2o6pA1 ILE 117 HG23 0.25 -0.01 -0.12 -0.04 0.93 1.01 2o6pA1 ILE 117 HD13 0.31 -0.01 -0.09 -0.04 0.88 1.05 2o6pA1 ASP 118 H 0.16 0.66 0.33 -0.55 8.40 9.01 2o6pA1 ASP 118 HA 0.00 0.25 1.15 -0.75 4.63 5.28 2o6pA1 ASP 118 HB2 0.13 -0.13 0.11 -0.04 2.71 2.78 2o6pA1 ASP 118 HB3 0.11 0.10 0.00 -0.04 2.70 2.87 2o6pA1 VAL 119 H -0.07 0.78 0.41 -0.55 8.24 8.80 2o6pA1 VAL 119 HA 0.12 0.33 1.15 -0.75 4.13 4.97 2o6pA1 VAL 119 HB 0.38 -0.10 0.07 -0.04 2.12 2.42 2o6pA1 VAL 119 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 2o6pA1 VAL 119 HG23 0.24 -0.00 -0.23 -0.04 0.95 0.92 2o6pA1 TYR 120 H 0.13 0.83 0.30 -0.55 8.29 9.00 2o6pA1 TYR 120 HA -0.07 0.32 0.95 -0.75 4.56 5.00 2o6pA1 TYR 120 HB2 -0.04 -0.07 -0.11 -0.04 3.06 2.80 2o6pA1 TYR 120 HB3 -0.01 0.03 0.11 -0.04 2.98 3.07 2o6pA1 TYR 120 HD2 -0.06 -0.02 -0.07 -0.04 7.15 6.95 2o6pA1 TYR 120 HE2 -0.05 -0.02 -0.06 -0.04 6.85 6.68 2o6pA1 ILE 121 H -0.47 0.64 0.35 -0.55 8.25 8.23 2o6pA1 ILE 121 HA -0.49 0.17 0.90 -0.75 4.18 4.00 2o6pA1 ILE 121 HB -0.53 -0.08 0.01 -0.04 1.89 1.25 2o6pA1 ILE 121 HG12 -1.77 0.06 -0.10 -0.04 1.49 -0.36 2o6pA1 ILE 121 HG13 -0.53 -0.08 -0.35 -0.04 1.21 0.21 2o6pA1 ILE 121 HG23 -0.84 0.00 -0.11 -0.04 0.93 -0.06 2o6pA1 ILE 121 HD13 -1.08 -0.00 -0.10 -0.04 0.88 -0.35 2o6pA1 ASP 122 H -0.12 0.21 -0.04 -0.55 8.40 7.91 2o6pA1 ASP 122 HA -0.18 0.28 0.64 -0.75 4.63 4.62 2o6pA1 ASP 122 HB2 -0.20 0.03 0.01 -0.04 2.71 2.51 2o6pA1 ASP 122 HB3 0.05 -0.01 0.16 -0.04 2.70 2.87 2o6pA1 GLU 123 H -0.01 0.54 0.23 -0.55 8.60 8.81 2o6pA1 GLU 123 HA 0.08 0.09 0.40 -0.75 4.29 4.12 2o6pA1 GLU 123 HB2 0.18 -0.05 0.18 -0.04 2.09 2.36 2o6pA1 GLU 123 HB3 0.20 0.15 0.04 -0.04 1.99 2.33 2o6pA1 GLU 123 HG2 0.12 -0.14 -0.17 -0.04 2.34 2.11 2o6pA1 GLU 123 HG3 0.25 0.15 -0.26 -0.04 2.34 2.44 2o6pA1 LYS 124 H 0.11 0.14 0.09 -0.55 8.42 8.20 2o6pA1 LYS 124 HA 0.09 0.17 0.31 -0.75 4.32 4.13 2o6pA1 LYS 124 HB2 0.08 0.01 -0.01 -0.04 1.87 1.91 2o6pA1 LYS 124 HB3 0.06 -0.16 -0.35 -0.04 1.79 1.30 2o6pA1 LYS 124 HG2 0.05 0.01 -0.47 -0.04 1.46 1.02 2o6pA1 LYS 124 HG3 0.06 -0.05 -0.16 -0.04 1.46 1.27 2o6pA1 LYS 124 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.63 2o6pA1 LYS 124 HD3 0.04 0.01 -0.11 -0.04 1.68 1.57 2o6pA1 LYS 124 HE2 0.03 0.17 -0.01 -0.04 2.99 3.15 2o6pA1 LYS 124 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.89 2o6pA1 VAL 125 H 0.07 0.75 0.19 -0.55 8.24 8.71 2o6pA1 VAL 125 HA 0.07 0.12 0.71 -0.75 4.13 4.28 2o6pA1 VAL 125 HB -0.13 0.06 0.11 -0.04 2.12 2.13 2o6pA1 VAL 125 HG13 -0.10 0.00 -0.09 -0.04 0.97 0.74 2o6pA1 VAL 125 HG23 -0.06 0.02 -0.14 -0.04 0.95 0.73 2o6pA1 ASN 126 H 0.04 0.19 0.06 -0.55 8.53 8.27 2o6pA1 ASN 126 HA 0.02 0.05 0.31 -0.75 4.76 4.39 2o6pA1 ASN 126 HB2 -0.01 0.14 -0.05 -0.04 2.88 2.92 2o6pA1 ASN 126 HB3 0.01 0.03 0.23 -0.04 2.79 3.02 2o6pA1 ASN 126 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 2o6pA1 ASN 126 HD22 -0.03 0.03 -0.12 -0.04 7.74 7.57 2o6pA1 GLY 127 H 0.04 0.04 -0.40 -0.55 8.43 7.57 2o6pA1 GLY 127 HA2 0.04 -0.00 0.20 -0.51 4.01 3.74 2o6pA1 GLY 127 HA3 0.03 0.16 0.35 -0.51 4.01 4.04 2o6pA1 LYS 128 H 0.04 0.40 -0.53 -0.55 8.42 7.77 2o6pA1 LYS 128 HA 0.04 0.00 0.84 -0.75 4.32 4.44 2o6pA1 LYS 128 HB2 0.03 0.07 0.07 -0.04 1.87 2.00 2o6pA1 LYS 128 HB3 0.04 0.00 -0.02 -0.04 1.79 1.77 2o6pA1 LYS 128 HG2 0.02 0.00 -0.05 -0.04 1.46 1.40 2o6pA1 LYS 128 HG3 0.02 0.00 -0.24 -0.04 1.46 1.20 2o6pA1 LYS 128 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 2o6pA1 LYS 128 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 2o6pA1 LYS 128 HE2 0.01 -0.04 0.00 -0.04 2.99 2.93 2o6pA1 LYS 128 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2o6pA1 PRO 129 HA 0.07 -0.01 0.18 -0.51 4.44 4.17 2o6pA1 PRO 129 HB2 0.03 0.03 0.00 -0.04 2.28 2.30 2o6pA1 PRO 129 HB3 0.02 0.03 -0.04 -0.04 2.02 2.00 2o6pA1 PRO 129 HG2 0.02 0.06 0.06 -0.04 2.03 2.13 2o6pA1 PRO 129 HG3 0.03 0.04 0.03 -0.04 2.03 2.09 2o6pA1 PRO 129 HD2 0.04 0.13 0.18 -0.04 3.68 3.98 2o6pA1 PRO 129 HD3 0.04 0.22 0.24 -0.04 3.65 4.11 2o6pA1 PHE 130 H 0.12 0.55 0.26 -0.55 8.34 8.71 2o6pA1 PHE 130 HA -0.04 0.13 0.86 -0.75 4.62 4.81 2o6pA1 PHE 130 HB2 -0.04 0.05 0.01 -0.04 3.15 3.13 2o6pA1 PHE 130 HB3 -0.10 0.05 0.08 -0.04 3.06 3.06 2o6pA1 PHE 130 HD2 -0.17 0.00 -0.06 -0.04 7.28 7.02 2o6pA1 PHE 130 HE2 -0.20 -0.02 -0.06 -0.04 7.38 7.05 2o6pA1 PHE 130 HZ 0.12 -0.03 -0.05 -0.04 7.32 7.32 2o6pA1 LYS 131 H -0.60 0.25 0.18 -0.55 8.42 7.69 2o6pA1 LYS 131 HA -0.44 0.00 0.95 -0.75 4.32 4.08 2o6pA1 LYS 131 HB2 -0.21 0.00 -0.07 -0.04 1.87 1.54 2o6pA1 LYS 131 HB3 -0.28 0.00 0.07 -0.04 1.79 1.54 2o6pA1 LYS 131 HG2 -0.21 -0.03 -0.03 -0.04 1.46 1.16 2o6pA1 LYS 131 HG3 -0.37 -0.03 -0.14 -0.04 1.46 0.88 2o6pA1 LYS 131 HD2 -0.38 0.21 0.36 -0.04 1.69 1.84 2o6pA1 LYS 131 HD3 -0.19 -0.05 0.05 -0.04 1.68 1.45 2o6pA1 LYS 131 HE2 -0.60 -0.03 -0.02 -0.04 2.99 2.30 2o6pA1 LYS 131 HE3 -0.32 -0.05 -0.03 -0.04 2.99 2.55 2o6pA1 TYR 132 H -0.53 0.62 0.30 -0.55 8.29 8.13 2o6pA1 TYR 132 HA -0.41 0.10 0.74 -0.75 4.56 4.23 2o6pA1 TYR 132 HB2 -0.80 0.05 -0.36 -0.04 3.06 1.91 2o6pA1 TYR 132 HB3 -0.45 -0.09 0.04 -0.04 2.98 2.44 2o6pA1 TYR 132 HD2 -0.01 0.02 -0.20 -0.04 7.15 6.92 2o6pA1 TYR 132 HE2 0.17 -0.01 -0.07 -0.04 6.85 6.90 2o6pA1 ASP 133 H -0.77 0.20 0.05 -0.55 8.40 7.34 2o6pA1 ASP 133 HA -0.25 0.35 0.99 -0.75 4.63 4.97 2o6pA1 ASP 133 HB2 -0.37 0.03 -0.14 -0.04 2.71 2.19 2o6pA1 ASP 133 HB3 -0.33 -0.03 0.12 -0.04 2.70 2.42 2o6pA1 HIS 134 H -0.30 0.61 0.33 -0.55 8.41 8.51 2o6pA1 HIS 134 HA -0.43 0.19 1.00 -0.75 4.63 4.63 2o6pA1 HIS 134 HB2 -0.51 -0.04 -0.02 -0.04 3.26 2.65 2o6pA1 HIS 134 HB3 -1.14 0.03 -0.05 -0.04 3.20 2.00 2o6pA1 HIS 134 HD2 -1.85 -0.05 -0.12 -0.04 6.97 4.90 2o6pA1 HIS 134 HE1 -0.18 0.02 0.03 -0.04 7.75 7.57 2o6pA1 HIS 135 H -0.20 0.27 0.22 -0.55 8.41 8.15 2o6pA1 HIS 135 HA -0.05 0.22 1.01 -0.75 4.63 5.05 2o6pA1 HIS 135 HB2 -0.08 0.01 0.15 -0.04 3.26 3.30 2o6pA1 HIS 135 HB3 -0.03 -0.00 0.05 -0.04 3.20 3.17 2o6pA1 HIS 135 HD2 -0.10 0.04 -0.03 -0.04 6.97 6.83 2o6pA1 HIS 135 HE1 -0.00 0.02 -0.10 -0.04 7.75 7.62 2o6pA1 TYR 136 H 0.12 0.70 0.37 -0.55 8.29 8.93 2o6pA1 TYR 136 HA -0.00 0.21 1.07 -0.75 4.56 5.08 2o6pA1 TYR 136 HB2 0.04 -0.04 0.02 -0.04 3.06 3.04 2o6pA1 TYR 136 HB3 -0.01 0.14 0.04 -0.04 2.98 3.11 2o6pA1 TYR 136 HD2 0.04 0.02 -0.03 -0.04 7.15 7.14 2o6pA1 TYR 136 HE2 0.05 0.02 -0.06 -0.04 6.85 6.83 2o6pA1 ASN 137 H -0.02 0.18 0.24 -0.55 8.53 8.38 2o6pA1 ASN 137 HA -0.17 0.21 1.04 -0.75 4.76 5.09 2o6pA1 ASN 137 HB2 -0.90 -0.02 0.17 -0.04 2.88 2.09 2o6pA1 ASN 137 HB3 -1.76 0.03 0.11 -0.04 2.79 1.13 2o6pA1 ASN 137 HD21 -0.11 0.04 -0.01 -0.04 7.03 6.91 2o6pA1 ASN 137 HD22 -0.23 0.00 0.06 -0.04 7.74 7.54 2o6pA1 ILE 138 H -0.05 0.65 0.33 -0.55 8.25 8.63 2o6pA1 ILE 138 HA 0.02 0.13 0.78 -0.75 4.18 4.35 2o6pA1 ILE 138 HB -0.25 0.05 -0.06 -0.04 1.89 1.59 2o6pA1 ILE 138 HG12 0.03 -0.05 -0.40 -0.04 1.49 1.03 2o6pA1 ILE 138 HG13 -0.05 -0.08 -0.24 -0.04 1.21 0.81 2o6pA1 ILE 138 HG23 -0.04 -0.00 -0.20 -0.04 0.93 0.64 2o6pA1 ILE 138 HD13 -0.20 0.02 -0.23 -0.04 0.88 0.43 2o6pA1 THR 139 H -0.01 0.73 0.14 -0.55 8.28 8.60 2o6pA1 THR 139 HA 0.10 0.14 1.02 -0.75 4.39 4.89 2o6pA1 THR 139 HB 0.11 0.11 0.02 -0.04 4.32 4.51 2o6pA1 THR 139 HG23 0.04 0.03 -0.19 -0.04 1.22 1.06 2o6pA1 TYR 140 H 0.14 0.66 0.29 -0.55 8.29 8.83 2o6pA1 TYR 140 HA -0.40 0.13 0.81 -0.75 4.56 4.35 2o6pA1 TYR 140 HB2 -0.35 0.07 0.20 -0.04 3.06 2.94 2o6pA1 TYR 140 HB3 -1.31 0.02 -0.07 -0.04 2.98 1.58 2o6pA1 TYR 140 HD2 -0.30 0.08 -0.09 -0.04 7.15 6.80 2o6pA1 TYR 140 HE2 -0.15 -0.01 -0.11 -0.04 6.85 6.54 2o6pA1 LYS 141 H -0.47 0.71 0.33 -0.55 8.42 8.44 2o6pA1 LYS 141 HA -0.20 0.19 0.79 -0.75 4.32 4.34 2o6pA1 LYS 141 HB2 -0.60 0.01 -0.06 -0.04 1.87 1.18 2o6pA1 LYS 141 HB3 -0.57 -0.07 0.14 -0.04 1.79 1.25 2o6pA1 LYS 141 HG2 -0.10 0.02 -0.28 -0.04 1.46 1.06 2o6pA1 LYS 141 HG3 -0.07 -0.01 -0.12 -0.04 1.46 1.22 2o6pA1 LYS 141 HD2 0.11 0.01 -0.08 -0.04 1.69 1.69 2o6pA1 LYS 141 HD3 -0.06 -0.03 -0.09 -0.04 1.68 1.46 2o6pA1 LYS 141 HE2 0.04 0.00 -0.08 -0.04 2.99 2.90 2o6pA1 LYS 141 HE3 0.10 0.01 -0.06 -0.04 2.99 2.99 2o6pA1 PHE 142 H -0.01 0.73 0.15 -0.55 8.34 8.66 2o6pA1 PHE 142 HA 0.09 0.08 0.88 -0.75 4.62 4.92 2o6pA1 PHE 142 HB2 -0.03 0.01 -0.11 -0.04 3.15 2.98 2o6pA1 PHE 142 HB3 -0.02 0.16 -0.02 -0.04 3.06 3.14 2o6pA1 PHE 142 HD2 -0.04 0.07 -0.12 -0.04 7.28 7.15 2o6pA1 PHE 142 HE2 -0.38 -0.02 -0.11 -0.04 7.38 6.83 2o6pA1 PHE 142 HZ -0.74 -0.03 -0.11 -0.04 7.32 6.40 2o6pA1 ASN 143 H 0.21 0.64 0.29 -0.55 8.53 9.13 2o6pA1 ASN 143 HA 0.06 0.14 0.88 -0.75 4.76 5.09 2o6pA1 ASN 143 HB2 0.08 -0.07 0.07 -0.04 2.88 2.92 2o6pA1 ASN 143 HB3 0.05 0.00 0.15 -0.04 2.79 2.95 2o6pA1 ASN 143 HD21 -0.02 -0.01 -0.21 -0.04 7.03 6.75 2o6pA1 ASN 143 HD22 0.02 -0.09 -0.29 -0.04 7.74 7.34 2o6pA1 GLY 144 H 0.06 0.45 -0.03 -0.55 8.43 8.36 2o6pA1 GLY 144 HA2 -0.00 0.01 0.54 -0.51 4.01 4.05 2o6pA1 GLY 144 HA3 -0.13 0.05 0.31 -0.51 4.01 3.74 2o6pA1 PRO 145 HA -0.03 0.10 0.41 -0.51 4.44 4.41 2o6pA1 PRO 145 HB2 -0.06 -0.14 -0.02 -0.04 2.28 2.03 2o6pA1 PRO 145 HB3 -0.02 0.07 0.10 -0.04 2.02 2.14 2o6pA1 PRO 145 HG2 -0.39 0.01 -0.02 -0.04 2.03 1.59 2o6pA1 PRO 145 HG3 -0.30 0.11 0.01 -0.04 2.03 1.80 2o6pA1 PRO 145 HD2 -0.59 0.06 0.12 -0.04 3.68 3.23 2o6pA1 PRO 145 HD3 -0.24 0.19 0.16 -0.04 3.65 3.71 2o6pA1 THR 146 H -0.02 0.14 0.16 -0.55 8.28 8.01 2o6pA1 THR 146 HA -0.04 0.21 0.78 -0.75 4.39 4.59 2o6pA1 THR 146 HB -0.01 0.02 0.11 -0.04 4.32 4.41 2o6pA1 THR 146 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 2o6pA1 ASP 147 H -0.03 0.01 -0.11 -0.55 8.40 7.73 2o6pA1 ASP 147 HA -0.01 0.25 0.70 -0.75 4.63 4.81 2o6pA1 ASP 147 HB2 0.00 0.08 0.15 -0.04 2.71 2.91 2o6pA1 ASP 147 HB3 0.00 0.00 -0.01 -0.04 2.70 2.65 2o6pA1 VAL 148 H -0.05 0.17 -0.47 -0.55 8.24 7.34 2o6pA1 VAL 148 HA 0.00 0.19 0.80 -0.75 4.13 4.37 2o6pA1 VAL 148 HB -0.10 -0.02 -0.01 -0.04 2.12 1.94 2o6pA1 VAL 148 HG13 0.07 0.01 -0.20 -0.04 0.97 0.80 2o6pA1 VAL 148 HG23 0.04 0.01 -0.23 -0.04 0.95 0.74 2o6pA1 ALA 149 H -0.00 0.19 -0.03 -0.55 8.40 8.01 2o6pA1 ALA 149 HA -0.03 0.12 0.62 -0.75 4.34 4.30 2o6pA1 ALA 149 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.36 2o6pA1 GLY 150 H -0.02 0.12 0.04 -0.55 8.43 8.02 2o6pA1 GLY 150 HA2 -0.02 0.12 0.26 -0.51 4.01 3.86 2o6pA1 GLY 150 HA3 -0.03 0.06 0.21 -0.51 4.01 3.74