============================================================================= 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 2 0.840 72.450 26.064 18.901 -99.200 -91.000 TYR 4 0.840 68.354 26.489 7.590 -99.200 -91.000 PHE 8 1.000 74.380 33.037 1.817 -99.200 -91.000 PHE 22 1.000 43.134 24.660 -12.974 -99.200 -91.000 PHE 42 1.000 55.155 40.634 -7.287 -99.200 -91.000 PHE 45 1.000 56.286 34.407 0.428 -99.200 -91.000 PHE 50 1.000 61.816 34.721 -0.241 -99.200 -91.000 TYR 55 0.840 57.193 32.223 -13.818 -99.200 -91.000 HIS 75 0.900 69.154 29.105 -7.101 -99.200 -91.000 PHE 81 1.000 63.256 27.798 -5.366 -99.200 -91.000 HIS 88 0.900 40.695 23.297 -8.961 -99.200 -91.000 TYR 95 0.840 43.731 18.655 -11.199 -99.200 -91.000 HIS 109 0.900 63.487 18.988 -12.043 -99.200 -91.000 PHE 110 1.000 64.372 23.910 -6.958 -99.200 -91.000 PHE 125 1.000 59.421 23.310 -3.065 -99.200 -91.000 PHE 126 1.000 55.892 29.604 2.218 -99.200 -91.000 PHE 137 1.000 63.776 20.115 -0.682 -99.200 -91.000 PHE 139 1.000 57.622 19.810 0.871 -99.200 -91.000 TYR 141 0.840 49.135 19.897 0.640 -99.200 -91.000 TRP 148 1.040 38.687 31.978 5.922 -99.200 -91.000 TRP6 148 1.020 37.217 30.179 6.358 -99.200 -91.000 PHE 149 1.000 48.469 28.371 3.863 -99.200 -91.000 HIS 160 0.900 54.700 39.662 15.044 -99.200 -91.000 HIS 180 0.900 38.916 33.274 9.435 -99.200 -91.000 PHE 181 1.000 37.518 25.254 8.805 -99.200 -91.000 TYR 195 0.840 64.602 34.014 14.069 -99.200 -91.000 PHE 196 1.000 61.390 34.348 5.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shlA1 THR 57 HA -0.05 0.09 0.18 -0.75 4.39 3.85 1shlA1 THR 57 HB -0.11 0.02 0.13 -0.04 4.32 4.32 1shlA1 THR 57 HG23 -0.07 -0.00 0.06 -0.04 1.22 1.17 1shlA1 TYR 58 H -0.01 0.20 0.14 -0.55 8.29 8.07 1shlA1 TYR 58 HA -0.04 0.18 0.85 -0.75 4.56 4.79 1shlA1 TYR 58 HB2 0.00 0.01 0.13 -0.04 3.06 3.16 1shlA1 TYR 58 HB3 -0.00 -0.06 0.11 -0.04 2.98 2.99 1shlA1 TYR 58 HD2 -0.01 0.02 0.07 -0.04 7.15 7.19 1shlA1 TYR 58 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.80 1shlA1 GLN 59 H 0.06 0.18 -0.03 -0.55 8.47 8.13 1shlA1 GLN 59 HA 0.02 0.00 1.04 -0.75 4.36 4.66 1shlA1 GLN 59 HB2 0.16 0.21 -0.04 -0.04 2.15 2.43 1shlA1 GLN 59 HB3 0.22 -0.09 0.00 -0.04 2.02 2.11 1shlA1 GLN 59 HG2 0.09 -0.11 0.09 -0.04 2.40 2.43 1shlA1 GLN 59 HG3 0.07 0.06 -0.01 -0.04 2.39 2.47 1shlA1 GLN 59 HE21 0.11 0.01 -0.06 -0.04 6.97 6.99 1shlA1 GLN 59 HE22 0.17 -0.14 -0.11 -0.04 7.69 7.56 1shlA1 TYR 60 H 0.04 0.49 0.21 -0.55 8.29 8.48 1shlA1 TYR 60 HA 0.05 0.04 0.48 -0.75 4.56 4.37 1shlA1 TYR 60 HB2 0.01 -0.07 0.16 -0.04 3.06 3.12 1shlA1 TYR 60 HB3 0.03 0.18 -0.00 -0.04 2.98 3.15 1shlA1 TYR 60 HD2 -0.00 0.09 -0.06 -0.04 7.15 7.14 1shlA1 TYR 60 HE2 0.00 0.05 -0.06 -0.04 6.85 6.80 1shlA1 ASN 61 H 0.23 0.15 0.21 -0.55 8.53 8.58 1shlA1 ASN 61 HA 0.14 -0.01 0.58 -0.75 4.76 4.72 1shlA1 ASN 61 HB2 0.10 0.01 0.16 -0.04 2.88 3.11 1shlA1 ASN 61 HB3 0.22 0.06 0.23 -0.04 2.79 3.26 1shlA1 ASN 61 HD21 -0.25 0.06 -0.02 -0.04 7.03 6.78 1shlA1 ASN 61 HD22 0.18 0.04 0.03 -0.04 7.74 7.95 1shlA1 MET 62 H 0.14 0.11 0.21 -0.55 8.47 8.39 1shlA1 MET 62 HA 0.24 0.22 0.62 -0.75 4.52 4.84 1shlA1 MET 62 HB2 0.10 -0.08 0.01 -0.04 2.15 2.15 1shlA1 MET 62 HB3 0.11 -0.00 0.05 -0.04 2.03 2.14 1shlA1 MET 62 HG2 0.13 0.11 0.04 -0.04 2.63 2.87 1shlA1 MET 62 HG3 0.10 0.19 0.14 -0.04 2.56 2.94 1shlA1 MET 62 HE3 0.07 -0.02 -0.01 -0.04 2.10 2.09 1shlA1 ASN 63 H 0.13 0.01 -0.33 -0.55 8.53 7.79 1shlA1 ASN 63 HA 0.03 0.19 0.38 -0.75 4.76 4.61 1shlA1 ASN 63 HB2 -0.03 -0.10 0.09 -0.04 2.88 2.80 1shlA1 ASN 63 HB3 -0.19 0.01 0.18 -0.04 2.79 2.74 1shlA1 ASN 63 HD21 -0.03 -0.03 -0.00 -0.04 7.03 6.92 1shlA1 ASN 63 HD22 -0.03 -0.06 0.02 -0.04 7.74 7.63 1shlA1 PHE 64 H 0.21 0.54 0.20 -0.55 8.34 8.74 1shlA1 PHE 64 HA 0.02 0.08 0.76 -0.75 4.62 4.73 1shlA1 PHE 64 HB2 0.02 0.07 -0.20 -0.04 3.15 3.00 1shlA1 PHE 64 HB3 0.03 0.23 -0.17 -0.04 3.06 3.10 1shlA1 PHE 64 HD2 0.03 -0.13 -0.44 -0.04 7.28 6.71 1shlA1 PHE 64 HE2 0.04 0.10 -0.03 -0.04 7.38 7.46 1shlA1 PHE 64 HZ 0.04 -0.08 -0.02 -0.04 7.32 7.22 1shlA1 GLU 65 H 0.18 0.16 0.21 -0.55 8.60 8.60 1shlA1 GLU 65 HA 0.05 0.01 0.44 -0.75 4.29 4.05 1shlA1 GLU 65 HB2 0.09 0.04 0.23 -0.04 2.09 2.40 1shlA1 GLU 65 HB3 0.05 -0.04 0.01 -0.04 1.99 1.97 1shlA1 GLU 65 HG2 0.03 -0.00 0.06 -0.04 2.34 2.39 1shlA1 GLU 65 HG3 0.05 0.01 0.09 -0.04 2.34 2.45 1shlA1 LYS 66 H 0.10 0.41 0.08 -0.55 8.42 8.46 1shlA1 LYS 66 HA 0.02 0.24 0.90 -0.75 4.32 4.72 1shlA1 LYS 66 HB2 0.03 -0.12 0.03 -0.04 1.87 1.77 1shlA1 LYS 66 HB3 0.03 0.04 0.04 -0.04 1.79 1.86 1shlA1 LYS 66 HG2 0.06 -0.05 -0.10 -0.04 1.46 1.33 1shlA1 LYS 66 HG3 0.07 0.01 -0.21 -0.04 1.46 1.28 1shlA1 LYS 66 HD2 0.06 -0.02 -0.08 -0.04 1.69 1.61 1shlA1 LYS 66 HD3 0.04 0.01 -0.07 -0.04 1.68 1.63 1shlA1 LYS 66 HE2 0.06 -0.04 -0.13 -0.04 2.99 2.84 1shlA1 LYS 66 HE3 0.06 0.01 -0.09 -0.04 2.99 2.93 1shlA1 LEU 67 H -0.08 0.28 0.16 -0.55 8.37 8.19 1shlA1 LEU 67 HA -0.09 0.12 0.61 -0.75 4.35 4.24 1shlA1 LEU 67 HB2 -0.30 0.17 0.03 -0.04 1.64 1.49 1shlA1 LEU 67 HB3 -0.68 -0.04 -0.20 -0.04 1.64 0.68 1shlA1 LEU 67 HG -0.20 0.10 -0.03 -0.04 1.64 1.47 1shlA1 LEU 67 HD13 -1.07 -0.00 -0.32 -0.04 0.93 -0.50 1shlA1 LEU 67 HD23 -0.14 -0.03 -0.10 -0.04 0.89 0.59 1shlA1 GLY 68 H -0.01 0.14 0.07 -0.55 8.43 8.09 1shlA1 GLY 68 HA2 0.14 -0.03 0.27 -0.51 4.01 3.87 1shlA1 GLY 68 HA3 0.17 0.60 0.78 -0.51 4.01 5.06 1shlA1 LYS 69 H 0.31 0.21 0.21 -0.55 8.42 8.59 1shlA1 LYS 69 HA 0.18 0.16 0.75 -0.75 4.32 4.65 1shlA1 LYS 69 HB2 0.31 0.01 0.11 -0.04 1.87 2.25 1shlA1 LYS 69 HB3 0.50 -0.01 0.09 -0.04 1.79 2.32 1shlA1 LYS 69 HG2 0.31 -0.07 -0.07 -0.04 1.46 1.59 1shlA1 LYS 69 HG3 0.16 0.04 0.05 -0.04 1.46 1.67 1shlA1 LYS 69 HD2 0.15 0.04 0.01 -0.04 1.69 1.85 1shlA1 LYS 69 HD3 0.21 0.02 -0.00 -0.04 1.68 1.86 1shlA1 LYS 69 HE2 0.22 -0.06 -0.05 -0.04 2.99 3.06 1shlA1 LYS 69 HE3 0.16 -0.00 -0.05 -0.04 2.99 3.05 1shlA1 CYS 70 H 0.02 0.53 0.08 -0.55 8.50 8.59 1shlA1 CYS 70 HA -0.52 0.54 0.84 -0.75 4.58 4.68 1shlA1 CYS 70 HB2 -0.77 0.06 -0.20 -0.04 2.97 2.02 1shlA1 CYS 70 HB3 -0.18 -0.08 -0.14 -0.04 2.97 2.54 1shlA1 ILE 71 H -0.29 0.36 0.23 -0.55 8.25 8.00 1shlA1 ILE 71 HA 0.13 0.15 0.83 -0.75 4.18 4.54 1shlA1 ILE 71 HB -0.02 -0.04 0.15 -0.04 1.89 1.94 1shlA1 ILE 71 HG12 0.20 0.02 -0.02 -0.04 1.49 1.65 1shlA1 ILE 71 HG13 0.17 0.00 -0.03 -0.04 1.21 1.31 1shlA1 ILE 71 HG23 0.03 -0.03 -0.14 -0.04 0.93 0.75 1shlA1 ILE 71 HD13 0.25 -0.00 -0.10 -0.04 0.88 0.99 1shlA1 ILE 72 H 0.16 0.73 0.42 -0.55 8.25 9.02 1shlA1 ILE 72 HA -0.05 0.25 1.01 -0.75 4.18 4.63 1shlA1 ILE 72 HB 0.04 -0.04 0.16 -0.04 1.89 2.01 1shlA1 ILE 72 HG12 -0.24 0.03 -0.13 -0.04 1.49 1.11 1shlA1 ILE 72 HG13 -0.12 0.08 -0.39 -0.04 1.21 0.74 1shlA1 ILE 72 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 1shlA1 ILE 72 HD13 -0.05 -0.00 -0.19 -0.04 0.88 0.60 1shlA1 ILE 73 H 0.03 0.61 0.26 -0.55 8.25 8.61 1shlA1 ILE 73 HA 0.10 0.15 0.99 -0.75 4.18 4.67 1shlA1 ILE 73 HB 0.06 -0.04 0.24 -0.04 1.89 2.11 1shlA1 ILE 73 HG12 0.04 0.11 -0.02 -0.04 1.49 1.59 1shlA1 ILE 73 HG13 0.05 -0.03 -0.03 -0.04 1.21 1.17 1shlA1 ILE 73 HG23 0.05 -0.04 -0.07 -0.04 0.93 0.83 1shlA1 ILE 73 HD13 -0.04 0.00 -0.15 -0.04 0.88 0.65 1shlA1 ASN 74 H 0.04 0.76 0.32 -0.55 8.53 9.11 1shlA1 ASN 74 HA 0.01 0.25 1.00 -0.75 4.76 5.26 1shlA1 ASN 74 HB2 -0.00 0.03 -0.11 -0.04 2.88 2.75 1shlA1 ASN 74 HB3 -0.01 0.00 0.14 -0.04 2.79 2.88 1shlA1 ASN 74 HD21 -0.03 -0.06 -0.15 -0.04 7.03 6.74 1shlA1 ASN 74 HD22 -0.04 -0.00 -0.01 -0.04 7.74 7.64 1shlA1 ASN 75 H 0.01 0.58 0.15 -0.55 8.53 8.73 1shlA1 ASN 75 HA -0.17 -0.23 0.76 -0.75 4.76 4.38 1shlA1 ASN 75 HB2 0.10 0.12 0.26 -0.04 2.88 3.32 1shlA1 ASN 75 HB3 -0.36 0.01 -0.08 -0.04 2.79 2.32 1shlA1 ASN 75 HD21 0.07 -0.09 -0.01 -0.04 7.03 6.96 1shlA1 ASN 75 HD22 0.17 0.36 0.12 -0.04 7.74 8.34 1shlA1 LYS 76 H -0.22 -0.03 0.32 -0.55 8.42 7.94 1shlA1 LYS 76 HA -0.01 0.22 0.83 -0.75 4.32 4.61 1shlA1 LYS 76 HB2 -0.05 0.05 -0.04 -0.04 1.87 1.79 1shlA1 LYS 76 HB3 -0.08 -0.04 0.15 -0.04 1.79 1.78 1shlA1 LYS 76 HG2 -0.02 -0.01 -0.24 -0.04 1.46 1.15 1shlA1 LYS 76 HG3 -0.01 0.04 -0.06 -0.04 1.46 1.39 1shlA1 LYS 76 HD2 -0.03 -0.07 -0.05 -0.04 1.69 1.50 1shlA1 LYS 76 HD3 -0.03 0.04 -0.03 -0.04 1.68 1.61 1shlA1 LYS 76 HE2 -0.01 0.04 -0.06 -0.04 2.99 2.91 1shlA1 LYS 76 HE3 -0.01 -0.05 -0.12 -0.04 2.99 2.78 1shlA1 ASN 77 H -0.24 0.01 0.22 -0.55 8.53 7.98 1shlA1 ASN 77 HA 0.04 0.20 0.84 -0.75 4.76 5.08 1shlA1 ASN 77 HB2 -0.09 -0.02 0.09 -0.04 2.88 2.81 1shlA1 ASN 77 HB3 -0.02 0.07 0.03 -0.04 2.79 2.84 1shlA1 ASN 77 HD21 -0.04 0.05 -0.01 -0.04 7.03 6.99 1shlA1 ASN 77 HD22 -0.07 -0.03 0.06 -0.04 7.74 7.66 1shlA1 PHE 78 H 0.21 0.29 0.12 -0.55 8.34 8.41 1shlA1 PHE 78 HA 0.06 0.09 1.01 -0.75 4.62 5.03 1shlA1 PHE 78 HB2 0.07 0.19 -0.03 -0.04 3.15 3.34 1shlA1 PHE 78 HB3 0.10 0.02 -0.01 -0.04 3.06 3.14 1shlA1 PHE 78 HD2 0.12 0.16 -0.15 -0.04 7.28 7.37 1shlA1 PHE 78 HE2 -0.01 0.04 -0.31 -0.04 7.38 7.06 1shlA1 PHE 78 HZ -0.09 -0.03 -0.08 -0.04 7.32 7.08 1shlA1 ASP 79 H 0.18 0.42 0.16 -0.55 8.40 8.61 1shlA1 ASP 79 HA 0.07 0.04 0.41 -0.75 4.63 4.40 1shlA1 ASP 79 HB2 0.11 0.08 0.05 -0.04 2.71 2.92 1shlA1 ASP 79 HB3 0.07 -0.03 -0.02 -0.04 2.70 2.67 1shlA1 LYS 80 H 0.06 0.21 0.25 -0.55 8.42 8.39 1shlA1 LYS 80 HA 0.06 0.09 0.49 -0.75 4.32 4.20 1shlA1 LYS 80 HB2 0.03 0.05 -0.01 -0.04 1.87 1.90 1shlA1 LYS 80 HB3 0.03 0.07 0.12 -0.04 1.79 1.98 1shlA1 LYS 80 HG2 0.03 0.08 0.07 -0.04 1.46 1.60 1shlA1 LYS 80 HG3 0.04 0.00 0.20 -0.04 1.46 1.66 1shlA1 LYS 80 HD2 0.04 -0.22 -0.01 -0.04 1.69 1.46 1shlA1 LYS 80 HD3 0.03 0.09 0.02 -0.04 1.68 1.77 1shlA1 LYS 80 HE2 0.03 0.04 0.05 -0.04 2.99 3.06 1shlA1 LYS 80 HE3 0.03 -0.05 0.02 -0.04 2.99 2.95 1shlA1 VAL 81 H 0.05 0.05 -0.38 -0.55 8.24 7.41 1shlA1 VAL 81 HA 0.03 0.10 0.30 -0.75 4.13 3.82 1shlA1 VAL 81 HB 0.05 -0.00 -0.01 -0.04 2.12 2.11 1shlA1 VAL 81 HG13 0.03 0.02 0.09 -0.04 0.97 1.06 1shlA1 VAL 81 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.93 1shlA1 THR 82 H 0.08 0.23 -0.62 -0.55 8.28 7.41 1shlA1 THR 82 HA 0.08 0.18 0.81 -0.75 4.39 4.71 1shlA1 THR 82 HB 0.26 -0.05 0.07 -0.04 4.32 4.55 1shlA1 THR 82 HG23 0.16 -0.03 -0.19 -0.04 1.22 1.13 1shlA1 GLY 83 H 0.04 0.48 0.15 -0.55 8.43 8.56 1shlA1 GLY 83 HA2 0.00 0.03 0.34 -0.51 4.01 3.88 1shlA1 GLY 83 HA3 -0.01 0.04 0.35 -0.51 4.01 3.87 1shlA1 MET 84 H 0.01 0.08 -0.22 -0.55 8.47 7.79 1shlA1 MET 84 HA -0.27 0.18 0.89 -0.75 4.52 4.57 1shlA1 MET 84 HB2 -0.20 -0.11 -0.07 -0.04 2.15 1.73 1shlA1 MET 84 HB3 -0.58 0.05 -0.07 -0.04 2.03 1.40 1shlA1 MET 84 HG2 -0.21 0.18 -0.31 -0.04 2.63 2.25 1shlA1 MET 84 HG3 -0.93 -0.14 -0.08 -0.04 2.56 1.37 1shlA1 MET 84 HE3 -1.12 -0.03 -0.04 -0.04 2.10 0.87 1shlA1 GLY 85 H -0.10 0.15 0.10 -0.55 8.43 8.03 1shlA1 GLY 85 HA2 0.05 0.01 0.33 -0.51 4.01 3.89 1shlA1 GLY 85 HA3 0.03 0.08 0.31 -0.51 4.01 3.92 1shlA1 VAL 86 H 0.07 0.07 0.18 -0.55 8.24 8.02 1shlA1 VAL 86 HA 0.12 0.19 0.60 -0.75 4.13 4.28 1shlA1 VAL 86 HB 0.03 -0.01 0.16 -0.04 2.12 2.26 1shlA1 VAL 86 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.77 1shlA1 VAL 86 HG23 0.04 0.00 0.10 -0.04 0.95 1.05 1shlA1 ARG 87 H 0.08 0.42 0.25 -0.55 8.46 8.66 1shlA1 ARG 87 HA -0.01 0.18 0.75 -0.75 4.34 4.50 1shlA1 ARG 87 HB2 0.01 -0.05 0.31 -0.04 1.90 2.13 1shlA1 ARG 87 HB3 -0.05 -0.05 0.13 -0.04 1.80 1.79 1shlA1 ARG 87 HG2 -0.28 0.00 -0.02 -0.04 1.67 1.33 1shlA1 ARG 87 HG3 -0.15 0.14 0.02 -0.04 1.67 1.64 1shlA1 ARG 87 HD2 -0.96 -0.10 -0.28 -0.04 3.22 1.83 1shlA1 ARG 87 HD3 -0.01 0.23 0.01 -0.04 3.22 3.41 1shlA1 ASN 88 H -0.00 0.36 -0.21 -0.55 8.53 8.13 1shlA1 ASN 88 HA -0.01 -0.06 0.40 -0.75 4.76 4.34 1shlA1 ASN 88 HB2 -0.02 0.07 0.09 -0.04 2.88 2.98 1shlA1 ASN 88 HB3 -0.02 0.05 0.00 -0.04 2.79 2.78 1shlA1 ASN 88 HD21 0.00 -0.02 0.01 -0.04 7.03 6.99 1shlA1 ASN 88 HD22 -0.00 0.12 0.03 -0.04 7.74 7.84 1shlA1 GLY 89 H -0.02 0.08 0.19 -0.55 8.43 8.13 1shlA1 GLY 89 HA2 -0.02 0.01 0.37 -0.51 4.01 3.86 1shlA1 GLY 89 HA3 -0.03 0.35 0.57 -0.51 4.01 4.39 1shlA1 THR 90 H -0.02 0.57 -0.35 -0.55 8.28 7.92 1shlA1 THR 90 HA -0.02 0.03 0.50 -0.75 4.39 4.15 1shlA1 THR 90 HB -0.02 0.17 0.08 -0.04 4.32 4.50 1shlA1 THR 90 HG23 -0.02 -0.01 -0.19 -0.04 1.22 0.95 1shlA1 ASP 91 H -0.02 0.02 -0.34 -0.55 8.40 7.51 1shlA1 ASP 91 HA -0.03 0.13 0.59 -0.75 4.63 4.57 1shlA1 ASP 91 HB2 -0.03 -0.05 0.07 -0.04 2.71 2.66 1shlA1 ASP 91 HB3 -0.03 0.09 -0.05 -0.04 2.70 2.67 1shlA1 LYS 92 H -0.02 0.07 -0.10 -0.55 8.42 7.82 1shlA1 LYS 92 HA -0.01 0.10 0.50 -0.75 4.32 4.15 1shlA1 LYS 92 HB2 -0.01 0.02 0.06 -0.04 1.87 1.90 1shlA1 LYS 92 HB3 -0.01 0.12 0.02 -0.04 1.79 1.88 1shlA1 LYS 92 HG2 -0.00 -0.11 -0.17 -0.04 1.46 1.14 1shlA1 LYS 92 HG3 0.00 -0.03 -0.03 -0.04 1.46 1.37 1shlA1 LYS 92 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.65 1shlA1 LYS 92 HD3 -0.00 0.11 -0.02 -0.04 1.68 1.73 1shlA1 LYS 92 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 1shlA1 LYS 92 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1shlA1 ASP 93 H -0.01 0.41 -0.30 -0.55 8.40 7.95 1shlA1 ASP 93 HA 0.00 0.04 0.43 -0.75 4.63 4.35 1shlA1 ASP 93 HB2 -0.01 0.06 0.20 -0.04 2.71 2.92 1shlA1 ASP 93 HB3 0.00 0.03 -0.03 -0.04 2.70 2.66 1shlA1 ALA 94 H -0.01 0.61 -0.04 -0.55 8.40 8.41 1shlA1 ALA 94 HA -0.01 0.01 0.28 -0.75 4.34 3.86 1shlA1 ALA 94 HB3 -0.02 0.01 0.08 -0.04 1.41 1.43 1shlA1 GLU 95 H -0.01 0.56 -0.26 -0.55 8.60 8.34 1shlA1 GLU 95 HA 0.02 0.04 0.53 -0.75 4.29 4.13 1shlA1 GLU 95 HB2 -0.03 0.00 0.07 -0.04 2.09 2.08 1shlA1 GLU 95 HB3 -0.00 0.05 0.07 -0.04 1.99 2.06 1shlA1 GLU 95 HG2 0.03 0.02 -0.17 -0.04 2.34 2.17 1shlA1 GLU 95 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1shlA1 ALA 96 H 0.02 0.48 -0.19 -0.55 8.40 8.16 1shlA1 ALA 96 HA 0.03 0.03 0.43 -0.75 4.34 4.08 1shlA1 ALA 96 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1shlA1 LEU 97 H 0.02 0.59 -0.15 -0.55 8.37 8.28 1shlA1 LEU 97 HA 0.06 0.02 0.33 -0.75 4.35 4.01 1shlA1 LEU 97 HB2 -0.05 0.06 0.04 -0.04 1.64 1.64 1shlA1 LEU 97 HB3 -0.22 -0.01 -0.10 -0.04 1.64 1.26 1shlA1 LEU 97 HG -0.03 0.03 -0.06 -0.04 1.64 1.55 1shlA1 LEU 97 HD13 -0.06 -0.03 -0.19 -0.04 0.93 0.61 1shlA1 LEU 97 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 1shlA1 PHE 98 H 0.14 0.54 -0.21 -0.55 8.34 8.26 1shlA1 PHE 98 HA -0.05 0.00 0.35 -0.75 4.62 4.17 1shlA1 PHE 98 HB2 -0.06 0.03 0.09 -0.04 3.15 3.18 1shlA1 PHE 98 HB3 -0.03 0.08 0.17 -0.04 3.06 3.23 1shlA1 PHE 98 HD2 -0.04 -0.01 -0.17 -0.04 7.28 7.02 1shlA1 PHE 98 HE2 -0.03 0.06 -0.13 -0.04 7.38 7.24 1shlA1 PHE 98 HZ -0.02 0.04 -0.00 -0.04 7.32 7.29 1shlA1 LYS 99 H 0.17 0.55 -0.09 -0.55 8.42 8.50 1shlA1 LYS 99 HA 0.01 0.03 0.37 -0.75 4.32 3.97 1shlA1 LYS 99 HB2 0.11 0.02 0.12 -0.04 1.87 2.08 1shlA1 LYS 99 HB3 0.04 0.08 0.09 -0.04 1.79 1.95 1shlA1 LYS 99 HG2 0.01 0.02 -0.05 -0.04 1.46 1.39 1shlA1 LYS 99 HG3 0.05 -0.03 0.04 -0.04 1.46 1.48 1shlA1 LYS 99 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 1shlA1 LYS 99 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 1shlA1 LYS 99 HE2 -0.00 0.03 -0.06 -0.04 2.99 2.92 1shlA1 LYS 99 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1shlA1 CYS 100 H 0.03 0.43 -0.25 -0.55 8.50 8.16 1shlA1 CYS 100 HA -0.06 0.07 0.38 -0.75 4.58 4.21 1shlA1 CYS 100 HB2 -0.02 0.02 0.09 -0.04 2.97 3.02 1shlA1 CYS 100 HB3 0.08 0.04 0.14 -0.04 2.97 3.19 1shlA1 PHE 101 H 0.17 0.67 -0.03 -0.55 8.34 8.59 1shlA1 PHE 101 HA -0.13 0.05 0.39 -0.75 4.62 4.17 1shlA1 PHE 101 HB2 -0.25 0.18 0.08 -0.04 3.15 3.13 1shlA1 PHE 101 HB3 -0.23 -0.04 -0.08 -0.04 3.06 2.67 1shlA1 PHE 101 HD2 -0.63 0.07 -0.05 -0.04 7.28 6.63 1shlA1 PHE 101 HE2 -0.64 -0.02 -0.13 -0.04 7.38 6.55 1shlA1 PHE 101 HZ -1.84 -0.04 -0.12 -0.04 7.32 5.28 1shlA1 ARG 102 H -0.15 0.49 -0.24 -0.55 8.46 8.02 1shlA1 ARG 102 HA -0.13 0.17 0.54 -0.75 4.34 4.17 1shlA1 ARG 102 HB2 -0.65 -0.03 0.13 -0.04 1.90 1.32 1shlA1 ARG 102 HB3 -0.26 0.08 0.16 -0.04 1.80 1.74 1shlA1 ARG 102 HG2 -0.19 -0.08 -0.01 -0.04 1.67 1.36 1shlA1 ARG 102 HG3 -0.12 0.03 -0.15 -0.04 1.67 1.38 1shlA1 ARG 102 HD2 -0.17 0.16 0.17 -0.04 3.22 3.33 1shlA1 ARG 102 HD3 -0.16 -0.08 0.06 -0.04 3.22 3.00 1shlA1 SER 103 H -0.10 0.41 -0.23 -0.55 8.46 7.99 1shlA1 SER 103 HA -0.08 0.03 0.49 -0.75 4.49 4.17 1shlA1 SER 103 HB2 -0.06 -0.06 0.13 -0.04 3.95 3.91 1shlA1 SER 103 HB3 -0.09 0.13 0.20 -0.04 3.93 4.13 1shlA1 LEU 104 H -0.17 0.26 -0.24 -0.55 8.37 7.67 1shlA1 LEU 104 HA -0.20 0.06 0.54 -0.75 4.35 3.99 1shlA1 LEU 104 HB2 -0.28 0.07 0.13 -0.04 1.64 1.53 1shlA1 LEU 104 HB3 -0.57 -0.02 -0.01 -0.04 1.64 1.00 1shlA1 LEU 104 HG -0.45 0.12 -0.03 -0.04 1.64 1.23 1shlA1 LEU 104 HD13 -1.19 -0.05 -0.05 -0.04 0.93 -0.40 1shlA1 LEU 104 HD23 -0.33 -0.00 0.01 -0.04 0.89 0.53 1shlA1 GLY 105 H -0.14 0.18 -0.36 -0.55 8.43 7.56 1shlA1 GLY 105 HA2 -0.11 0.08 0.24 -0.51 4.01 3.71 1shlA1 GLY 105 HA3 -0.18 0.14 0.85 -0.51 4.01 4.31 1shlA1 PHE 106 H 0.00 0.40 0.19 -0.55 8.34 8.38 1shlA1 PHE 106 HA -0.04 0.10 0.53 -0.75 4.62 4.45 1shlA1 PHE 106 HB2 -0.06 0.01 -0.14 -0.04 3.15 2.92 1shlA1 PHE 106 HB3 -0.06 -0.06 -0.30 -0.04 3.06 2.60 1shlA1 PHE 106 HD2 -0.11 0.09 -0.32 -0.04 7.28 6.90 1shlA1 PHE 106 HE2 -0.34 0.01 -0.31 -0.04 7.38 6.70 1shlA1 PHE 106 HZ 0.15 -0.01 -0.23 -0.04 7.32 7.18 1shlA1 ASP 107 H 0.15 0.58 0.27 -0.55 8.40 8.86 1shlA1 ASP 107 HA 0.03 0.13 0.81 -0.75 4.63 4.84 1shlA1 ASP 107 HB2 0.10 -0.08 0.18 -0.04 2.71 2.87 1shlA1 ASP 107 HB3 0.06 -0.01 0.05 -0.04 2.70 2.76 1shlA1 VAL 108 H -0.06 0.26 0.06 -0.55 8.24 7.95 1shlA1 VAL 108 HA -0.01 0.29 0.57 -0.75 4.13 4.22 1shlA1 VAL 108 HB -0.54 -0.04 0.03 -0.04 2.12 1.53 1shlA1 VAL 108 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.74 1shlA1 VAL 108 HG23 -0.19 0.07 -0.19 -0.04 0.95 0.60 1shlA1 ILE 109 H 0.09 0.52 0.35 -0.55 8.25 8.66 1shlA1 ILE 109 HA 0.07 0.13 0.72 -0.75 4.18 4.35 1shlA1 ILE 109 HB 0.19 -0.06 0.07 -0.04 1.89 2.06 1shlA1 ILE 109 HG12 0.04 0.07 -0.06 -0.04 1.49 1.51 1shlA1 ILE 109 HG13 0.09 0.02 -0.57 -0.04 1.21 0.71 1shlA1 ILE 109 HG23 -0.46 -0.00 -0.07 -0.04 0.93 0.36 1shlA1 ILE 109 HD13 0.11 -0.01 -0.07 -0.04 0.88 0.87 1shlA1 VAL 110 H -0.15 0.21 0.14 -0.55 8.24 7.89 1shlA1 VAL 110 HA 0.04 0.22 1.08 -0.75 4.13 4.72 1shlA1 VAL 110 HB -0.18 -0.01 0.09 -0.04 2.12 1.98 1shlA1 VAL 110 HG13 -0.05 -0.02 -0.15 -0.04 0.97 0.71 1shlA1 VAL 110 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 1shlA1 TYR 111 H 0.23 0.88 0.44 -0.55 8.29 9.29 1shlA1 TYR 111 HA -0.02 0.16 0.90 -0.75 4.56 4.85 1shlA1 TYR 111 HB2 0.01 -0.07 0.11 -0.04 3.06 3.07 1shlA1 TYR 111 HB3 0.00 -0.03 0.04 -0.04 2.98 2.95 1shlA1 TYR 111 HD2 0.01 0.05 -0.05 -0.04 7.15 7.12 1shlA1 TYR 111 HE2 0.03 0.04 -0.06 -0.04 6.85 6.82 1shlA1 ASN 112 H 0.03 0.23 0.14 -0.55 8.53 8.40 1shlA1 ASN 112 HA -0.00 0.21 0.97 -0.75 4.76 5.18 1shlA1 ASN 112 HB2 -0.03 0.02 0.07 -0.04 2.88 2.90 1shlA1 ASN 112 HB3 -0.04 -0.01 0.07 -0.04 2.79 2.76 1shlA1 ASN 112 HD21 -0.08 0.05 -0.10 -0.04 7.03 6.86 1shlA1 ASN 112 HD22 -0.06 0.02 -0.02 -0.04 7.74 7.64 1shlA1 ASP 113 H -0.07 0.39 0.19 -0.55 8.40 8.36 1shlA1 ASP 113 HA -0.18 -0.03 0.40 -0.75 4.63 4.07 1shlA1 ASP 113 HB2 -0.07 0.13 0.04 -0.04 2.71 2.77 1shlA1 ASP 113 HB3 -0.13 0.03 0.24 -0.04 2.70 2.80 1shlA1 CYS 114 H -0.02 0.06 -0.32 -0.55 8.50 7.67 1shlA1 CYS 114 HA 0.01 0.13 0.49 -0.75 4.58 4.46 1shlA1 CYS 114 HB2 0.02 -0.03 -0.04 -0.04 2.97 2.88 1shlA1 CYS 114 HB3 0.01 -0.01 -0.04 -0.04 2.97 2.89 1shlA1 SER 115 H 0.01 0.21 0.23 -0.55 8.46 8.36 1shlA1 SER 115 HA 0.03 -0.15 0.79 -0.75 4.49 4.41 1shlA1 SER 115 HB2 0.02 -0.01 0.21 -0.04 3.95 4.13 1shlA1 SER 115 HB3 0.01 0.21 0.20 -0.04 3.93 4.31 1shlA1 CYS 116 H 0.04 0.12 0.09 -0.55 8.50 8.20 1shlA1 CYS 116 HA 0.05 0.11 0.20 -0.75 4.58 4.18 1shlA1 CYS 116 HB2 0.02 0.04 0.06 -0.04 2.97 3.05 1shlA1 CYS 116 HB3 0.02 0.18 -0.11 -0.04 2.97 3.02 1shlA1 ALA 117 H 0.02 0.07 -0.13 -0.55 8.40 7.81 1shlA1 ALA 117 HA 0.03 0.16 0.50 -0.75 4.34 4.27 1shlA1 ALA 117 HB3 0.01 0.04 0.04 -0.04 1.41 1.47 1shlA1 LYS 118 H 0.02 -0.02 -0.28 -0.55 8.42 7.58 1shlA1 LYS 118 HA -0.00 0.11 0.43 -0.75 4.32 4.10 1shlA1 LYS 118 HB2 0.01 -0.21 0.19 -0.04 1.87 1.82 1shlA1 LYS 118 HB3 0.00 0.05 -0.01 -0.04 1.79 1.79 1shlA1 LYS 118 HG2 0.01 0.04 0.06 -0.04 1.46 1.53 1shlA1 LYS 118 HG3 0.02 -0.00 0.08 -0.04 1.46 1.52 1shlA1 LYS 118 HD2 0.06 0.02 0.00 -0.04 1.69 1.73 1shlA1 LYS 118 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1shlA1 LYS 118 HE2 0.06 0.04 -0.00 -0.04 2.99 3.05 1shlA1 LYS 118 HE3 0.03 -0.01 0.01 -0.04 2.99 2.99 1shlA1 MET 119 H 0.02 0.43 -0.25 -0.55 8.47 8.13 1shlA1 MET 119 HA 0.00 0.04 0.31 -0.75 4.52 4.11 1shlA1 MET 119 HB2 0.06 0.11 -0.00 -0.04 2.15 2.28 1shlA1 MET 119 HB3 0.08 0.03 -0.09 -0.04 2.03 2.01 1shlA1 MET 119 HG2 0.04 -0.03 -0.10 -0.04 2.63 2.49 1shlA1 MET 119 HG3 0.04 0.12 -0.22 -0.04 2.56 2.46 1shlA1 MET 119 HE3 0.09 -0.02 -0.29 -0.04 2.10 1.83 1shlA1 GLN 120 H 0.04 0.30 -0.25 -0.55 8.47 8.01 1shlA1 GLN 120 HA 0.13 0.08 0.40 -0.75 4.36 4.21 1shlA1 GLN 120 HB2 0.05 -0.01 0.19 -0.04 2.15 2.34 1shlA1 GLN 120 HB3 0.08 0.03 -0.04 -0.04 2.02 2.05 1shlA1 GLN 120 HG2 0.07 0.02 -0.03 -0.04 2.40 2.42 1shlA1 GLN 120 HG3 0.07 -0.03 -0.04 -0.04 2.39 2.35 1shlA1 GLN 120 HE21 0.19 0.26 -0.20 -0.04 6.97 7.19 1shlA1 GLN 120 HE22 0.31 -0.01 -0.04 -0.04 7.69 7.91 1shlA1 ASP 121 H -0.00 0.68 -0.02 -0.55 8.40 8.51 1shlA1 ASP 121 HA -0.08 0.04 0.45 -0.75 4.63 4.30 1shlA1 ASP 121 HB2 -0.02 -0.01 0.09 -0.04 2.71 2.73 1shlA1 ASP 121 HB3 -0.02 -0.00 0.12 -0.04 2.70 2.75 1shlA1 LEU 122 H -0.05 0.72 -0.01 -0.55 8.37 8.48 1shlA1 LEU 122 HA -0.09 -0.00 0.39 -0.75 4.35 3.89 1shlA1 LEU 122 HB2 -0.11 0.19 0.17 -0.04 1.64 1.85 1shlA1 LEU 122 HB3 -0.11 0.03 -0.03 -0.04 1.64 1.48 1shlA1 LEU 122 HG -0.78 0.00 -0.04 -0.04 1.64 0.78 1shlA1 LEU 122 HD13 -0.29 -0.00 0.01 -0.04 0.93 0.61 1shlA1 LEU 122 HD23 -0.45 -0.03 -0.12 -0.04 0.89 0.25 1shlA1 LEU 123 H 0.06 0.42 -0.26 -0.55 8.37 8.04 1shlA1 LEU 123 HA 0.27 0.03 0.38 -0.75 4.35 4.28 1shlA1 LEU 123 HB2 0.25 0.09 0.16 -0.04 1.64 2.09 1shlA1 LEU 123 HB3 0.50 0.15 0.04 -0.04 1.64 2.29 1shlA1 LEU 123 HG 0.32 -0.08 -0.07 -0.04 1.64 1.77 1shlA1 LEU 123 HD13 0.20 -0.01 -0.01 -0.04 0.93 1.07 1shlA1 LEU 123 HD23 0.62 0.02 -0.07 -0.04 0.89 1.42 1shlA1 LYS 124 H -0.17 0.45 -0.10 -0.55 8.42 8.05 1shlA1 LYS 124 HA -0.67 0.07 0.58 -0.75 4.32 3.54 1shlA1 LYS 124 HB2 -1.05 0.03 0.12 -0.04 1.87 0.92 1shlA1 LYS 124 HB3 -0.31 -0.04 0.17 -0.04 1.79 1.57 1shlA1 LYS 124 HG2 -0.25 0.01 -0.18 -0.04 1.46 1.00 1shlA1 LYS 124 HG3 -0.51 0.02 0.04 -0.04 1.46 0.97 1shlA1 LYS 124 HD2 -0.07 0.00 -0.02 -0.04 1.69 1.56 1shlA1 LYS 124 HD3 -0.18 -0.03 -0.03 -0.04 1.68 1.41 1shlA1 LYS 124 HE2 -0.05 -0.04 -0.03 -0.04 2.99 2.83 1shlA1 LYS 124 HE3 -0.11 -0.03 -0.03 -0.04 2.99 2.79 1shlA1 LYS 125 H -0.12 0.73 0.08 -0.55 8.42 8.55 1shlA1 LYS 125 HA -0.08 0.01 0.43 -0.75 4.32 3.93 1shlA1 LYS 125 HB2 -0.04 0.18 0.13 -0.04 1.87 2.09 1shlA1 LYS 125 HB3 -0.01 -0.02 -0.05 -0.04 1.79 1.67 1shlA1 LYS 125 HG2 -0.03 -0.00 0.03 -0.04 1.46 1.41 1shlA1 LYS 125 HG3 -0.05 -0.04 0.03 -0.04 1.46 1.36 1shlA1 LYS 125 HD2 -0.01 -0.04 -0.07 -0.04 1.69 1.52 1shlA1 LYS 125 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 1shlA1 LYS 125 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1shlA1 LYS 125 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1shlA1 ALA 126 H -0.00 0.56 -0.18 -0.55 8.40 8.23 1shlA1 ALA 126 HA 0.11 -0.04 0.37 -0.75 4.34 4.03 1shlA1 ALA 126 HB3 0.25 0.03 0.07 -0.04 1.41 1.71 1shlA1 SER 127 H -0.33 0.46 -0.23 -0.55 8.46 7.81 1shlA1 SER 127 HA -0.34 -0.00 0.40 -0.75 4.49 3.80 1shlA1 SER 127 HB2 -0.59 0.12 -0.03 -0.04 3.95 3.42 1shlA1 SER 127 HB3 -1.89 -0.11 -0.07 -0.04 3.93 1.81 1shlA1 GLU 128 H -0.13 0.30 -0.32 -0.55 8.60 7.91 1shlA1 GLU 128 HA -0.06 0.06 0.57 -0.75 4.29 4.11 1shlA1 GLU 128 HB2 -0.09 0.04 0.19 -0.04 2.09 2.19 1shlA1 GLU 128 HB3 -0.05 -0.10 0.02 -0.04 1.99 1.82 1shlA1 GLU 128 HG2 -0.04 -0.07 0.06 -0.04 2.34 2.24 1shlA1 GLU 128 HG3 -0.07 0.07 0.04 -0.04 2.34 2.34 1shlA1 GLU 129 H -0.03 0.34 -0.27 -0.55 8.60 8.09 1shlA1 GLU 129 HA -0.09 -0.06 0.42 -0.75 4.29 3.81 1shlA1 GLU 129 HB2 -0.08 0.33 0.13 -0.04 2.09 2.43 1shlA1 GLU 129 HB3 -0.39 -0.03 -0.07 -0.04 1.99 1.45 1shlA1 GLU 129 HG2 -0.07 -0.08 0.06 -0.04 2.34 2.21 1shlA1 GLU 129 HG3 -0.04 -0.02 0.02 -0.04 2.34 2.26 1shlA1 ASP 130 H -0.15 0.07 0.14 -0.55 8.40 7.91 1shlA1 ASP 130 HA -0.07 0.20 0.90 -0.75 4.63 4.90 1shlA1 ASP 130 HB2 -0.04 0.06 0.10 -0.04 2.71 2.79 1shlA1 ASP 130 HB3 -0.06 -0.02 0.19 -0.04 2.70 2.77 1shlA1 HIS 131 H 0.06 0.21 0.07 -0.55 8.41 8.21 1shlA1 HIS 131 HA 0.03 0.14 0.75 -0.75 4.63 4.80 1shlA1 HIS 131 HB2 0.00 0.02 -0.20 -0.04 3.26 3.04 1shlA1 HIS 131 HB3 0.01 0.07 0.01 -0.04 3.20 3.25 1shlA1 HIS 131 HD2 -0.02 0.11 -0.10 -0.04 6.97 6.91 1shlA1 HIS 131 HE1 0.10 -0.12 -0.07 -0.04 7.75 7.62 1shlA1 THR 132 H 0.05 0.03 -0.24 -0.55 8.28 7.57 1shlA1 THR 132 HA 0.11 0.22 0.38 -0.75 4.39 4.35 1shlA1 THR 132 HB 0.07 -0.04 0.02 -0.04 4.32 4.33 1shlA1 THR 132 HG23 0.09 0.02 0.03 -0.04 1.22 1.31 1shlA1 ASN 133 H 0.09 0.02 -0.26 -0.55 8.53 7.84 1shlA1 ASN 133 HA 0.29 0.25 0.77 -0.75 4.76 5.31 1shlA1 ASN 133 HB2 0.08 0.01 0.04 -0.04 2.88 2.96 1shlA1 ASN 133 HB3 0.11 -0.10 0.19 -0.04 2.79 2.95 1shlA1 ASN 133 HD21 0.04 -0.00 -0.02 -0.04 7.03 7.01 1shlA1 ASN 133 HD22 0.05 0.01 -0.00 -0.04 7.74 7.75 1shlA1 ALA 134 H 0.05 0.39 -0.38 -0.55 8.40 7.91 1shlA1 ALA 134 HA 0.02 0.21 0.67 -0.75 4.34 4.48 1shlA1 ALA 134 HB3 0.08 0.01 -0.03 -0.04 1.41 1.42 1shlA1 ALA 135 H -0.11 0.36 0.16 -0.55 8.40 8.26 1shlA1 ALA 135 HA -0.93 0.10 0.56 -0.75 4.34 3.32 1shlA1 ALA 135 HB3 -0.02 -0.01 0.14 -0.04 1.41 1.48 1shlA1 CYS 136 H -0.06 0.44 0.19 -0.55 8.50 8.52 1shlA1 CYS 136 HA -0.11 0.16 0.53 -0.75 4.58 4.41 1shlA1 CYS 136 HB2 -0.04 0.15 0.17 -0.04 2.97 3.20 1shlA1 CYS 136 HB3 -0.08 0.07 -0.32 -0.04 2.97 2.60 1shlA1 PHE 137 H 0.00 0.64 0.34 -0.55 8.34 8.78 1shlA1 PHE 137 HA -0.03 0.14 0.79 -0.75 4.62 4.78 1shlA1 PHE 137 HB2 -0.26 0.04 -0.05 -0.04 3.15 2.83 1shlA1 PHE 137 HB3 -0.33 0.06 0.07 -0.04 3.06 2.82 1shlA1 PHE 137 HD2 -0.42 -0.04 -0.07 -0.04 7.28 6.72 1shlA1 PHE 137 HE2 -0.59 -0.06 -0.14 -0.04 7.38 6.55 1shlA1 PHE 137 HZ -0.18 -0.09 -0.13 -0.04 7.32 6.88 1shlA1 ALA 138 H -1.17 0.53 0.24 -0.55 8.40 7.45 1shlA1 ALA 138 HA -0.71 0.23 0.98 -0.75 4.34 4.09 1shlA1 ALA 138 HB3 -0.55 0.00 -0.10 -0.04 1.41 0.72 1shlA1 CYS 139 H -0.86 0.86 0.40 -0.55 8.50 8.35 1shlA1 CYS 139 HA -0.45 0.17 0.98 -0.75 4.58 4.53 1shlA1 CYS 139 HB2 -0.46 0.02 -0.03 -0.04 2.97 2.47 1shlA1 CYS 139 HB3 -0.74 -0.00 0.10 -0.04 2.97 2.28 1shlA1 ILE 140 H -0.21 0.70 0.32 -0.55 8.25 8.51 1shlA1 ILE 140 HA 0.03 0.24 1.05 -0.75 4.18 4.74 1shlA1 ILE 140 HB -0.25 -0.02 0.16 -0.04 1.89 1.73 1shlA1 ILE 140 HG12 -0.56 0.00 -0.07 -0.04 1.49 0.83 1shlA1 ILE 140 HG13 -0.62 -0.02 -0.37 -0.04 1.21 0.16 1shlA1 ILE 140 HG23 -0.09 -0.01 -0.15 -0.04 0.93 0.63 1shlA1 ILE 140 HD13 -1.45 -0.00 -0.16 -0.04 0.88 -0.77 1shlA1 LEU 141 H 0.11 0.77 0.35 -0.55 8.37 9.06 1shlA1 LEU 141 HA 0.06 0.15 1.10 -0.75 4.35 4.91 1shlA1 LEU 141 HB2 0.14 -0.06 0.10 -0.04 1.64 1.77 1shlA1 LEU 141 HB3 0.12 -0.04 -0.06 -0.04 1.64 1.62 1shlA1 LEU 141 HG 0.19 0.02 -0.36 -0.04 1.64 1.45 1shlA1 LEU 141 HD13 0.22 -0.01 -0.15 -0.04 0.93 0.96 1shlA1 LEU 141 HD23 0.13 0.02 -0.11 -0.04 0.89 0.88 1shlA1 LEU 142 H 0.05 0.67 0.32 -0.55 8.37 8.85 1shlA1 LEU 142 HA 0.03 0.25 1.09 -0.75 4.35 4.98 1shlA1 LEU 142 HB2 0.01 -0.08 0.33 -0.04 1.64 1.87 1shlA1 LEU 142 HB3 0.01 -0.01 0.12 -0.04 1.64 1.72 1shlA1 LEU 142 HG 0.01 0.01 -0.24 -0.04 1.64 1.38 1shlA1 LEU 142 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1shlA1 LEU 142 HD23 0.04 0.03 -0.11 -0.04 0.89 0.81 1shlA1 SER 143 H 0.03 0.60 0.29 -0.55 8.46 8.82 1shlA1 SER 143 HA 0.14 0.25 0.79 -0.75 4.49 4.91 1shlA1 SER 143 HB2 0.14 -0.06 -0.39 -0.04 3.95 3.60 1shlA1 SER 143 HB3 0.16 0.01 0.00 -0.04 3.93 4.06 1shlA1 HIS 144 H 0.11 0.10 0.21 -0.55 8.41 8.29 1shlA1 HIS 144 HA -0.13 0.19 0.93 -0.75 4.63 4.86 1shlA1 HIS 144 HB2 -0.78 -0.13 0.12 -0.04 3.26 2.43 1shlA1 HIS 144 HB3 -0.70 0.08 -0.02 -0.04 3.20 2.52 1shlA1 HIS 144 HD2 -1.77 -0.07 -0.09 -0.04 6.97 5.00 1shlA1 HIS 144 HE1 -0.16 -0.00 -0.01 -0.04 7.75 7.53 1shlA1 GLY 145 H 0.07 0.65 0.22 -0.55 8.43 8.83 1shlA1 GLY 145 HA2 0.23 0.16 0.98 -0.51 4.01 4.87 1shlA1 GLY 145 HA3 0.12 0.00 0.21 -0.51 4.01 3.83 1shlA1 GLU 146 H 0.16 0.26 0.15 -0.55 8.60 8.62 1shlA1 GLU 146 HA 0.08 0.28 1.01 -0.75 4.29 4.90 1shlA1 GLU 146 HB2 0.16 -0.06 0.04 -0.04 2.09 2.19 1shlA1 GLU 146 HB3 0.06 -0.07 0.15 -0.04 1.99 2.08 1shlA1 GLU 146 HG2 0.05 0.04 -0.00 -0.04 2.34 2.39 1shlA1 GLU 146 HG3 0.07 0.10 -0.00 -0.04 2.34 2.46 1shlA1 GLU 147 H 0.04 -0.08 0.16 -0.55 8.60 8.18 1shlA1 GLU 147 HA 0.02 0.37 0.98 -0.75 4.29 4.90 1shlA1 GLU 147 HB2 -0.01 -0.09 0.03 -0.04 2.09 1.98 1shlA1 GLU 147 HB3 -0.02 0.08 -0.11 -0.04 1.99 1.90 1shlA1 GLU 147 HG2 0.01 -0.05 -0.30 -0.04 2.34 1.95 1shlA1 GLU 147 HG3 -0.01 0.01 -0.07 -0.04 2.34 2.23 1shlA1 ASN 148 H 0.00 -0.07 0.15 -0.55 8.53 8.07 1shlA1 ASN 148 HA -0.08 0.23 1.61 -0.75 4.76 5.76 1shlA1 ASN 148 HB2 -0.08 -0.00 0.30 -0.04 2.88 3.05 1shlA1 ASN 148 HB3 -0.09 0.24 0.05 -0.04 2.79 2.94 1shlA1 ASN 148 HD21 -0.04 -0.00 -0.03 -0.04 7.03 6.91 1shlA1 ASN 148 HD22 -0.06 0.09 0.03 -0.04 7.74 7.76 1shlA1 VAL 149 H 0.06 0.30 0.23 -0.55 8.24 8.28 1shlA1 VAL 149 HA 0.02 0.04 0.99 -0.75 4.13 4.42 1shlA1 VAL 149 HB -0.02 0.11 -0.26 -0.04 2.12 1.90 1shlA1 VAL 149 HG13 0.02 -0.14 0.10 -0.04 0.97 0.91 1shlA1 VAL 149 HG23 -0.08 0.02 -0.31 -0.04 0.95 0.55 1shlA1 ILE 150 H 0.06 0.63 0.35 -0.55 8.25 8.74 1shlA1 ILE 150 HA 0.18 0.26 0.97 -0.75 4.18 4.84 1shlA1 ILE 150 HB 0.11 -0.01 -0.05 -0.04 1.89 1.91 1shlA1 ILE 150 HG12 0.13 -0.14 -0.24 -0.04 1.49 1.19 1shlA1 ILE 150 HG13 0.14 0.05 -0.12 -0.04 1.21 1.23 1shlA1 ILE 150 HG23 0.17 0.05 -0.04 -0.04 0.93 1.07 1shlA1 ILE 150 HD13 0.14 0.02 -0.16 -0.04 0.88 0.85 1shlA1 TYR 151 H 0.36 0.47 0.26 -0.55 8.29 8.83 1shlA1 TYR 151 HA 0.12 -0.17 0.94 -0.75 4.56 4.69 1shlA1 TYR 151 HB2 0.15 0.06 0.24 -0.04 3.06 3.46 1shlA1 TYR 151 HB3 0.34 0.17 -0.00 -0.04 2.98 3.44 1shlA1 TYR 151 HD2 0.05 0.08 -0.18 -0.04 7.15 7.06 1shlA1 TYR 151 HE2 -0.04 0.05 -0.12 -0.04 6.85 6.70 1shlA1 GLY 152 H 0.15 -0.26 0.02 -0.55 8.43 7.79 1shlA1 GLY 152 HA2 0.15 0.38 0.66 -0.51 4.01 4.68 1shlA1 GLY 152 HA3 0.11 -0.17 0.17 -0.51 4.01 3.61 1shlA1 LYS 153 H 0.00 0.77 0.17 -0.55 8.42 8.81 1shlA1 LYS 153 HA -0.13 0.22 0.62 -0.75 4.32 4.27 1shlA1 LYS 153 HB2 -0.05 0.21 -0.26 -0.04 1.87 1.73 1shlA1 LYS 153 HB3 0.01 -0.20 0.12 -0.04 1.79 1.68 1shlA1 LYS 153 HG2 -0.01 -0.12 -0.05 -0.04 1.46 1.24 1shlA1 LYS 153 HG3 -0.11 0.17 0.05 -0.04 1.46 1.53 1shlA1 LYS 153 HD2 -0.04 0.17 0.06 -0.04 1.69 1.85 1shlA1 LYS 153 HD3 -0.01 -0.11 0.02 -0.04 1.68 1.54 1shlA1 LYS 153 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.86 1shlA1 LYS 153 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1shlA1 ASP 154 H 0.07 -0.04 -0.01 -0.55 8.40 7.87 1shlA1 ASP 154 HA 0.09 0.21 0.24 -0.75 4.63 4.41 1shlA1 ASP 154 HB2 0.04 0.15 0.18 -0.04 2.71 3.04 1shlA1 ASP 154 HB3 0.04 0.05 0.11 -0.04 2.70 2.86 1shlA1 GLY 155 H 0.20 0.45 -0.59 -0.55 8.43 7.95 1shlA1 GLY 155 HA2 0.06 0.11 0.14 -0.51 4.01 3.80 1shlA1 GLY 155 HA3 0.01 0.21 0.80 -0.51 4.01 4.51 1shlA1 VAL 156 H -0.13 0.23 0.19 -0.55 8.24 7.98 1shlA1 VAL 156 HA -0.27 0.01 0.37 -0.75 4.13 3.50 1shlA1 VAL 156 HB -0.38 0.15 -0.07 -0.04 2.12 1.78 1shlA1 VAL 156 HG13 -1.15 0.02 -0.01 -0.04 0.97 -0.21 1shlA1 VAL 156 HG23 -0.15 0.04 -0.17 -0.04 0.95 0.63 1shlA1 THR 157 H -0.07 0.91 0.27 -0.55 8.28 8.84 1shlA1 THR 157 HA -0.02 0.21 0.75 -0.75 4.39 4.57 1shlA1 THR 157 HB 0.03 -0.11 -0.13 -0.04 4.32 4.07 1shlA1 THR 157 HG23 0.04 0.03 -0.23 -0.04 1.22 1.03 1shlA1 PRO 158 HA -0.01 0.06 0.76 -0.51 4.44 4.74 1shlA1 PRO 158 HB2 -0.03 -0.02 0.06 -0.04 2.28 2.24 1shlA1 PRO 158 HB3 -0.03 0.09 0.11 -0.04 2.02 2.15 1shlA1 PRO 158 HG2 -0.02 -0.00 0.12 -0.04 2.03 2.09 1shlA1 PRO 158 HG3 -0.02 0.12 0.09 -0.04 2.03 2.17 1shlA1 PRO 158 HD2 0.00 0.11 0.19 -0.04 3.68 3.93 1shlA1 PRO 158 HD3 -0.02 0.17 0.21 -0.04 3.65 3.97 1shlA1 ILE 159 H -0.00 0.51 0.35 -0.55 8.25 8.56 1shlA1 ILE 159 HA 0.05 0.00 0.24 -0.75 4.18 3.72 1shlA1 ILE 159 HB -0.06 0.13 0.04 -0.04 1.89 1.95 1shlA1 ILE 159 HG12 0.07 -0.20 -0.25 -0.04 1.49 1.07 1shlA1 ILE 159 HG13 0.03 0.03 -0.44 -0.04 1.21 0.79 1shlA1 ILE 159 HG23 -0.03 0.02 -0.24 -0.04 0.93 0.64 1shlA1 ILE 159 HD13 0.20 0.01 -0.22 -0.04 0.88 0.83 1shlA1 LYS 160 H -0.06 0.19 -0.12 -0.55 8.42 7.87 1shlA1 LYS 160 HA -0.10 0.09 0.27 -0.75 4.32 3.83 1shlA1 LYS 160 HB2 -0.10 0.01 -0.01 -0.04 1.87 1.73 1shlA1 LYS 160 HB3 -0.12 0.19 0.07 -0.04 1.79 1.89 1shlA1 LYS 160 HG2 -0.07 -0.04 0.02 -0.04 1.46 1.34 1shlA1 LYS 160 HG3 -0.06 -0.04 -0.07 -0.04 1.46 1.25 1shlA1 LYS 160 HD2 -0.08 0.11 -0.06 -0.04 1.69 1.62 1shlA1 LYS 160 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.52 1shlA1 LYS 160 HE2 -0.06 -0.00 -0.06 -0.04 2.99 2.82 1shlA1 LYS 160 HE3 -0.08 -0.03 -0.12 -0.04 2.99 2.72 1shlA1 ASP 161 H -0.03 0.18 -0.25 -0.55 8.40 7.76 1shlA1 ASP 161 HA -0.08 0.05 0.38 -0.75 4.63 4.22 1shlA1 ASP 161 HB2 0.00 0.14 0.10 -0.04 2.71 2.90 1shlA1 ASP 161 HB3 -0.00 -0.00 0.00 -0.04 2.70 2.66 1shlA1 LEU 162 H 0.05 0.34 -0.34 -0.55 8.37 7.87 1shlA1 LEU 162 HA 0.22 0.04 0.42 -0.75 4.35 4.28 1shlA1 LEU 162 HB2 0.13 0.21 0.03 -0.04 1.64 1.98 1shlA1 LEU 162 HB3 0.27 -0.02 -0.06 -0.04 1.64 1.80 1shlA1 LEU 162 HG 0.10 0.02 -0.13 -0.04 1.64 1.59 1shlA1 LEU 162 HD13 0.14 -0.03 -0.13 -0.04 0.93 0.87 1shlA1 LEU 162 HD23 0.14 -0.02 -0.21 -0.04 0.89 0.76 1shlA1 THR 163 H 0.02 0.32 -0.18 -0.55 8.28 7.88 1shlA1 THR 163 HA 0.45 0.15 0.55 -0.75 4.39 4.78 1shlA1 THR 163 HB -0.04 0.03 -0.03 -0.04 4.32 4.24 1shlA1 THR 163 HG23 -0.65 0.03 -0.13 -0.04 1.22 0.42 1shlA1 ALA 164 H -0.04 0.36 -0.21 -0.55 8.40 7.96 1shlA1 ALA 164 HA -0.05 0.01 0.35 -0.75 4.34 3.89 1shlA1 ALA 164 HB3 -0.21 0.04 0.05 -0.04 1.41 1.24 1shlA1 HIS 165 H -0.04 0.22 -0.48 -0.55 8.41 7.57 1shlA1 HIS 165 HA -0.07 0.04 0.37 -0.75 4.63 4.21 1shlA1 HIS 165 HB2 -0.25 0.12 -0.10 -0.04 3.26 2.99 1shlA1 HIS 165 HB3 -0.31 0.06 0.08 -0.04 3.20 2.98 1shlA1 HIS 165 HD2 0.07 0.07 -0.05 -0.04 6.97 7.02 1shlA1 HIS 165 HE1 -0.01 -0.06 -0.03 -0.04 7.75 7.61 1shlA1 PHE 166 H 0.34 0.44 -0.52 -0.55 8.34 8.04 1shlA1 PHE 166 HA 0.07 0.18 0.59 -0.75 4.62 4.71 1shlA1 PHE 166 HB2 0.46 0.09 0.03 -0.04 3.15 3.68 1shlA1 PHE 166 HB3 0.12 0.03 0.09 -0.04 3.06 3.26 1shlA1 PHE 166 HD2 -0.01 0.03 -0.02 -0.04 7.28 7.24 1shlA1 PHE 166 HE2 -0.45 -0.01 -0.10 -0.04 7.38 6.78 1shlA1 PHE 166 HZ -0.42 -0.11 -0.10 -0.04 7.32 6.66 1shlA1 ARG 167 H 0.16 0.22 -0.39 -0.55 8.46 7.89 1shlA1 ARG 167 HA 0.28 0.13 0.22 -0.75 4.34 4.22 1shlA1 ARG 167 HB2 0.06 -0.02 0.09 -0.04 1.90 1.98 1shlA1 ARG 167 HB3 0.07 -0.17 0.16 -0.04 1.80 1.82 1shlA1 ARG 167 HG2 0.04 0.06 0.08 -0.04 1.67 1.81 1shlA1 ARG 167 HG3 -0.00 0.02 0.12 -0.04 1.67 1.77 1shlA1 ARG 167 HD2 -0.02 -0.06 0.06 -0.04 3.22 3.16 1shlA1 ARG 167 HD3 -0.02 0.02 0.08 -0.04 3.22 3.26 1shlA1 GLY 168 H 0.13 0.11 0.14 -0.55 8.43 8.26 1shlA1 GLY 168 HA2 0.14 0.16 0.23 -0.51 4.01 4.03 1shlA1 GLY 168 HA3 0.10 -0.02 0.34 -0.51 4.01 3.92 1shlA1 ASP 169 H 0.07 -0.16 -0.70 -0.55 8.40 7.06 1shlA1 ASP 169 HA 0.05 0.25 0.82 -0.75 4.63 4.99 1shlA1 ASP 169 HB2 0.03 0.03 -0.05 -0.04 2.71 2.68 1shlA1 ASP 169 HB3 0.04 0.03 -0.19 -0.04 2.70 2.53 1shlA1 ARG 170 H 0.04 -0.05 -0.08 -0.55 8.46 7.82 1shlA1 ARG 170 HA 0.01 0.05 0.46 -0.75 4.34 4.12 1shlA1 ARG 170 HB2 0.02 0.01 -0.03 -0.04 1.90 1.87 1shlA1 ARG 170 HB3 0.00 0.09 0.10 -0.04 1.80 1.95 1shlA1 ARG 170 HG2 0.01 0.00 0.03 -0.04 1.67 1.68 1shlA1 ARG 170 HG3 0.02 -0.13 0.02 -0.04 1.67 1.53 1shlA1 ARG 170 HD2 0.01 0.19 0.06 -0.04 3.22 3.43 1shlA1 ARG 170 HD3 0.01 -0.05 -0.00 -0.04 3.22 3.14 1shlA1 CYS 171 H 0.04 0.15 -0.64 -0.55 8.50 7.50 1shlA1 CYS 171 HA 0.00 0.27 0.80 -0.75 4.58 4.90 1shlA1 CYS 171 HB2 -0.06 0.10 -0.03 -0.04 2.97 2.94 1shlA1 CYS 171 HB3 0.06 0.06 0.09 -0.04 2.97 3.13 1shlA1 LYS 172 H 0.03 0.29 -0.16 -0.55 8.42 8.02 1shlA1 LYS 172 HA 0.04 0.09 0.24 -0.75 4.32 3.95 1shlA1 LYS 172 HB2 0.03 -0.03 0.07 -0.04 1.87 1.90 1shlA1 LYS 172 HB3 0.04 -0.01 0.08 -0.04 1.79 1.86 1shlA1 LYS 172 HG2 0.03 -0.04 0.15 -0.04 1.46 1.57 1shlA1 LYS 172 HG3 0.03 0.23 0.13 -0.04 1.46 1.81 1shlA1 LYS 172 HD2 0.02 -0.03 0.04 -0.04 1.69 1.69 1shlA1 LYS 172 HD3 0.03 -0.04 0.05 -0.04 1.68 1.67 1shlA1 LYS 172 HE2 0.02 -0.05 0.05 -0.04 2.99 2.97 1shlA1 LYS 172 HE3 0.02 0.10 0.06 -0.04 2.99 3.13 1shlA1 THR 173 H 0.06 0.08 -0.44 -0.55 8.28 7.43 1shlA1 THR 173 HA 0.07 0.13 0.54 -0.75 4.39 4.37 1shlA1 THR 173 HB 0.14 -0.04 -0.15 -0.04 4.32 4.22 1shlA1 THR 173 HG23 0.06 -0.02 0.01 -0.04 1.22 1.23 1shlA1 LEU 174 H 0.04 0.46 -0.06 -0.55 8.37 8.26 1shlA1 LEU 174 HA -0.04 0.22 0.70 -0.75 4.35 4.48 1shlA1 LEU 174 HB2 -0.02 0.06 0.07 -0.04 1.64 1.70 1shlA1 LEU 174 HB3 -0.09 0.03 0.02 -0.04 1.64 1.56 1shlA1 LEU 174 HG -0.32 -0.10 -0.14 -0.04 1.64 1.04 1shlA1 LEU 174 HD13 -0.47 -0.02 -0.07 -0.04 0.93 0.33 1shlA1 LEU 174 HD23 -0.15 0.04 -0.17 -0.04 0.89 0.56 1shlA1 LEU 175 H 0.04 0.12 -0.41 -0.55 8.37 7.57 1shlA1 LEU 175 HA 0.05 -0.02 0.39 -0.75 4.35 4.02 1shlA1 LEU 175 HB2 0.05 0.08 0.11 -0.04 1.64 1.84 1shlA1 LEU 175 HB3 0.05 -0.00 -0.02 -0.04 1.64 1.63 1shlA1 LEU 175 HG 0.07 -0.03 0.14 -0.04 1.64 1.78 1shlA1 LEU 175 HD13 0.05 -0.04 0.13 -0.04 0.93 1.03 1shlA1 LEU 175 HD23 0.06 -0.04 -0.01 -0.04 0.89 0.85 1shlA1 GLU 176 H 0.07 0.05 0.12 -0.55 8.60 8.29 1shlA1 GLU 176 HA 0.12 -0.11 0.30 -0.75 4.29 3.85 1shlA1 GLU 176 HB2 0.10 0.22 0.13 -0.04 2.09 2.49 1shlA1 GLU 176 HB3 0.12 -0.09 0.17 -0.04 1.99 2.15 1shlA1 GLU 176 HG2 0.07 -0.13 -0.34 -0.04 2.34 1.90 1shlA1 GLU 176 HG3 0.08 0.06 -0.15 -0.04 2.34 2.28 1shlA1 LYS 177 H -0.02 0.44 -0.52 -0.55 8.42 7.76 1shlA1 LYS 177 HA -0.15 0.11 0.97 -0.75 4.32 4.50 1shlA1 LYS 177 HB2 -0.12 0.06 0.00 -0.04 1.87 1.77 1shlA1 LYS 177 HB3 -0.19 0.15 0.07 -0.04 1.79 1.78 1shlA1 LYS 177 HG2 -0.16 0.02 -0.01 -0.04 1.46 1.27 1shlA1 LYS 177 HG3 -0.02 -0.03 -0.31 -0.04 1.46 1.05 1shlA1 LYS 177 HD2 -0.08 -0.00 0.01 -0.04 1.69 1.58 1shlA1 LYS 177 HD3 -0.26 0.01 -0.16 -0.04 1.68 1.24 1shlA1 LYS 177 HE2 -0.44 -0.08 0.02 -0.04 2.99 2.45 1shlA1 LYS 177 HE3 0.02 -0.11 0.00 -0.04 2.99 2.87 1shlA1 PRO 178 HA -0.32 0.21 0.53 -0.51 4.44 4.34 1shlA1 PRO 178 HB2 -0.23 -0.03 -0.05 -0.04 2.28 1.93 1shlA1 PRO 178 HB3 -0.47 -0.11 0.04 -0.04 2.02 1.44 1shlA1 PRO 178 HG2 -0.29 0.08 0.09 -0.04 2.03 1.86 1shlA1 PRO 178 HG3 -0.72 -0.07 0.05 -0.04 2.03 1.25 1shlA1 PRO 178 HD2 -0.42 0.36 0.33 -0.04 3.68 3.91 1shlA1 PRO 178 HD3 -1.68 0.03 0.18 -0.04 3.65 2.14 1shlA1 LYS 179 H -0.36 0.71 0.45 -0.55 8.42 8.67 1shlA1 LYS 179 HA -0.20 0.18 0.91 -0.75 4.32 4.46 1shlA1 LYS 179 HB2 -1.08 -0.08 0.20 -0.04 1.87 0.87 1shlA1 LYS 179 HB3 -0.33 -0.10 -0.01 -0.04 1.79 1.31 1shlA1 LYS 179 HG2 -0.32 -0.07 -0.01 -0.04 1.46 1.02 1shlA1 LYS 179 HG3 -0.25 0.09 -0.08 -0.04 1.46 1.17 1shlA1 LYS 179 HD2 -0.46 0.22 0.03 -0.04 1.69 1.45 1shlA1 LYS 179 HD3 -1.40 -0.15 -0.08 -0.04 1.68 0.00 1shlA1 LYS 179 HE2 -0.02 0.24 -0.07 -0.04 2.99 3.10 1shlA1 LYS 179 HE3 -0.10 -0.07 -0.11 -0.04 2.99 2.66 1shlA1 LEU 180 H -0.31 0.86 0.34 -0.55 8.37 8.71 1shlA1 LEU 180 HA -0.19 0.15 0.94 -0.75 4.35 4.49 1shlA1 LEU 180 HB2 0.01 0.02 0.18 -0.04 1.64 1.81 1shlA1 LEU 180 HB3 0.06 -0.05 -0.07 -0.04 1.64 1.53 1shlA1 LEU 180 HG 0.26 -0.06 -0.10 -0.04 1.64 1.71 1shlA1 LEU 180 HD13 -0.07 -0.02 -0.26 -0.04 0.93 0.53 1shlA1 LEU 180 HD23 0.17 0.05 -0.15 -0.04 0.89 0.91 1shlA1 PHE 181 H -0.17 0.78 0.40 -0.55 8.34 8.80 1shlA1 PHE 181 HA -0.06 0.33 1.09 -0.75 4.62 5.23 1shlA1 PHE 181 HB2 -0.50 0.03 0.15 -0.04 3.15 2.79 1shlA1 PHE 181 HB3 0.08 -0.09 -0.04 -0.04 3.06 2.96 1shlA1 PHE 181 HD2 -0.13 0.01 -0.20 -0.04 7.28 6.91 1shlA1 PHE 181 HE2 0.10 0.03 -0.19 -0.04 7.38 7.29 1shlA1 PHE 181 HZ 0.02 0.06 -0.13 -0.04 7.32 7.23 1shlA1 PHE 182 H 0.25 0.79 0.35 -0.55 8.34 9.18 1shlA1 PHE 182 HA 0.20 0.17 1.00 -0.75 4.62 5.23 1shlA1 PHE 182 HB2 -0.07 -0.04 0.22 -0.04 3.15 3.21 1shlA1 PHE 182 HB3 0.14 -0.01 0.02 -0.04 3.06 3.17 1shlA1 PHE 182 HD2 0.03 0.05 -0.16 -0.04 7.28 7.16 1shlA1 PHE 182 HE2 0.12 0.02 -0.13 -0.04 7.38 7.34 1shlA1 PHE 182 HZ 0.23 0.03 -0.12 -0.04 7.32 7.42 1shlA1 ILE 183 H 0.19 0.72 0.29 -0.55 8.25 8.90 1shlA1 ILE 183 HA 0.12 0.13 1.08 -0.75 4.18 4.76 1shlA1 ILE 183 HB 0.17 0.01 0.06 -0.04 1.89 2.10 1shlA1 ILE 183 HG12 0.24 -0.03 -0.16 -0.04 1.49 1.49 1shlA1 ILE 183 HG13 0.31 -0.06 -0.51 -0.04 1.21 0.91 1shlA1 ILE 183 HG23 -0.00 -0.03 -0.20 -0.04 0.93 0.66 1shlA1 ILE 183 HD13 0.39 0.01 -0.17 -0.04 0.88 1.06 1shlA1 GLN 184 H 0.03 0.82 0.29 -0.55 8.47 9.06 1shlA1 GLN 184 HA -0.21 0.15 0.85 -0.75 4.36 4.40 1shlA1 GLN 184 HB2 0.18 -0.01 -0.03 -0.04 2.15 2.25 1shlA1 GLN 184 HB3 0.08 0.08 0.20 -0.04 2.02 2.34 1shlA1 GLN 184 HG2 0.06 -0.07 0.04 -0.04 2.40 2.40 1shlA1 GLN 184 HG3 -0.00 0.03 -0.00 -0.04 2.39 2.37 1shlA1 GLN 184 HE21 -0.01 -0.06 -0.21 -0.04 6.97 6.65 1shlA1 GLN 184 HE22 -0.04 0.06 -0.30 -0.04 7.69 7.36 1shlA1 ALA 185 H -0.35 0.40 0.06 -0.55 8.40 7.97 1shlA1 ALA 185 HA -0.02 0.17 0.68 -0.75 4.34 4.41 1shlA1 ALA 185 HB3 -0.06 -0.02 -0.08 -0.04 1.41 1.21 1shlA1 CYS 186 H 0.03 0.16 0.20 -0.55 8.50 8.34 1shlA1 CYS 186 HA -0.00 0.24 0.71 -0.75 4.58 4.77 1shlA1 CYS 186 HB2 0.00 0.03 0.13 -0.04 2.97 3.10 1shlA1 CYS 186 HB3 -0.02 -0.04 -0.08 -0.04 2.97 2.79 1shlA1 ILE 213 HA -0.16 0.08 0.16 -0.75 4.18 3.51 1shlA1 ILE 213 HB -0.11 -0.10 -0.00 -0.04 1.89 1.63 1shlA1 ILE 213 HG12 -0.09 0.02 0.02 -0.04 1.49 1.40 1shlA1 ILE 213 HG13 -0.08 -0.04 -0.02 -0.04 1.21 1.02 1shlA1 ILE 213 HG23 -0.09 0.02 -0.10 -0.04 0.93 0.73 1shlA1 ILE 213 HD13 -0.06 0.00 -0.02 -0.04 0.88 0.76 1shlA1 PRO 214 HA -0.13 0.06 0.20 -0.51 4.44 4.06 1shlA1 PRO 214 HB2 -0.17 0.02 0.09 -0.04 2.28 2.18 1shlA1 PRO 214 HB3 -0.14 -0.01 -0.00 -0.04 2.02 1.83 1shlA1 PRO 214 HG2 -0.19 0.08 -0.14 -0.04 2.03 1.74 1shlA1 PRO 214 HG3 -0.17 -0.08 0.04 -0.04 2.03 1.78 1shlA1 PRO 214 HD2 -0.47 0.06 -0.15 -0.04 3.68 3.07 1shlA1 PRO 214 HD3 -0.31 0.11 0.29 -0.04 3.65 3.70 1shlA1 VAL 215 H -0.13 0.19 0.13 -0.55 8.24 7.89 1shlA1 VAL 215 HA -0.05 0.24 0.95 -0.75 4.13 4.51 1shlA1 VAL 215 HB -0.03 0.01 -0.15 -0.04 2.12 1.91 1shlA1 VAL 215 HG13 -0.01 0.01 -0.00 -0.04 0.97 0.93 1shlA1 VAL 215 HG23 -0.05 -0.00 -0.13 -0.04 0.95 0.72 1shlA1 GLU 216 H 0.04 0.18 0.08 -0.55 8.60 8.35 1shlA1 GLU 216 HA 0.06 -0.04 0.23 -0.75 4.29 3.78 1shlA1 GLU 216 HB2 -0.13 0.44 0.79 -0.04 2.09 3.16 1shlA1 GLU 216 HB3 0.21 0.15 -0.00 -0.04 1.99 2.30 1shlA1 GLU 216 HG2 0.06 -0.07 0.10 -0.04 2.34 2.39 1shlA1 GLU 216 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1shlA1 ALA 217 H 0.12 0.07 0.13 -0.55 8.40 8.18 1shlA1 ALA 217 HA 0.15 0.17 0.48 -0.75 4.34 4.38 1shlA1 ALA 217 HB3 0.11 0.01 0.12 -0.04 1.41 1.61 1shlA1 ASP 218 H 0.17 0.56 0.17 -0.55 8.40 8.76 1shlA1 ASP 218 HA 0.14 -0.13 0.21 -0.75 4.63 4.10 1shlA1 ASP 218 HB2 0.01 0.25 -0.15 -0.04 2.71 2.78 1shlA1 ASP 218 HB3 -0.04 -0.01 -0.28 -0.04 2.70 2.34 1shlA1 PHE 219 H 0.34 0.26 -0.23 -0.55 8.34 8.15 1shlA1 PHE 219 HA -0.02 0.33 0.96 -0.75 4.62 5.13 1shlA1 PHE 219 HB2 0.10 0.05 -0.04 -0.04 3.15 3.23 1shlA1 PHE 219 HB3 -0.09 -0.07 -0.13 -0.04 3.06 2.73 1shlA1 PHE 219 HD2 -0.04 0.04 -0.26 -0.04 7.28 6.98 1shlA1 PHE 219 HE2 0.16 -0.06 -0.15 -0.04 7.38 7.29 1shlA1 PHE 219 HZ 0.23 0.01 -0.38 -0.04 7.32 7.14 1shlA1 LEU 220 H -0.10 0.62 0.31 -0.55 8.37 8.65 1shlA1 LEU 220 HA 0.09 0.17 0.76 -0.75 4.35 4.62 1shlA1 LEU 220 HB2 0.01 -0.05 -0.02 -0.04 1.64 1.55 1shlA1 LEU 220 HB3 -0.08 0.01 0.03 -0.04 1.64 1.56 1shlA1 LEU 220 HG 0.02 0.17 -0.03 -0.04 1.64 1.76 1shlA1 LEU 220 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 1shlA1 LEU 220 HD23 -0.17 -0.02 -0.29 -0.04 0.89 0.37 1shlA1 PHE 221 H 0.28 0.68 0.34 -0.55 8.34 9.09 1shlA1 PHE 221 HA 0.07 0.34 1.14 -0.75 4.62 5.41 1shlA1 PHE 221 HB2 0.03 -0.09 0.15 -0.04 3.15 3.20 1shlA1 PHE 221 HB3 0.09 -0.02 -0.04 -0.04 3.06 3.06 1shlA1 PHE 221 HD2 0.05 0.00 -0.12 -0.04 7.28 7.18 1shlA1 PHE 221 HE2 -0.22 -0.01 -0.21 -0.04 7.38 6.91 1shlA1 PHE 221 HZ -0.32 0.00 -0.20 -0.04 7.32 6.77 1shlA1 ALA 222 H -0.02 0.70 0.38 -0.55 8.40 8.91 1shlA1 ALA 222 HA 0.13 0.31 1.02 -0.75 4.34 5.05 1shlA1 ALA 222 HB3 0.11 -0.02 0.12 -0.04 1.41 1.58 1shlA1 TYR 223 H 0.16 0.42 0.14 -0.55 8.29 8.46 1shlA1 TYR 223 HA -0.04 0.22 0.95 -0.75 4.56 4.93 1shlA1 TYR 223 HB2 0.03 -0.04 -0.13 -0.04 3.06 2.88 1shlA1 TYR 223 HB3 -0.02 -0.01 0.05 -0.04 2.98 2.95 1shlA1 TYR 223 HD2 -0.00 -0.02 -0.20 -0.04 7.15 6.88 1shlA1 TYR 223 HE2 -0.01 -0.04 -0.19 -0.04 6.85 6.58 1shlA1 SER 224 H -0.65 0.46 0.38 -0.55 8.46 8.10 1shlA1 SER 224 HA -0.23 0.19 0.97 -0.75 4.49 4.66 1shlA1 SER 224 HB2 -0.81 0.04 0.02 -0.04 3.95 3.16 1shlA1 SER 224 HB3 -1.54 0.03 -0.02 -0.04 3.93 2.36 1shlA1 THR 225 H -0.06 0.31 0.14 -0.55 8.28 8.11 1shlA1 THR 225 HA -0.08 0.32 0.72 -0.75 4.39 4.60 1shlA1 THR 225 HB 0.03 -0.02 0.01 -0.04 4.32 4.30 1shlA1 THR 225 HG23 0.01 0.02 0.01 -0.04 1.22 1.21 1shlA1 VAL 226 H -0.00 0.09 0.07 -0.55 8.24 7.85 1shlA1 VAL 226 HA 0.11 0.31 0.71 -0.75 4.13 4.51 1shlA1 VAL 226 HB -0.05 -0.01 0.01 -0.04 2.12 2.03 1shlA1 VAL 226 HG13 -0.21 0.02 0.07 -0.04 0.97 0.80 1shlA1 VAL 226 HG23 0.04 -0.02 -0.22 -0.04 0.95 0.70 1shlA1 ARG 237 HA 0.00 -0.09 0.14 -0.75 4.34 3.63 1shlA1 ARG 237 HB2 0.03 0.10 0.02 -0.04 1.90 2.01 1shlA1 ARG 237 HB3 0.03 -0.03 0.06 -0.04 1.80 1.82 1shlA1 ARG 237 HG2 0.03 -0.03 0.02 -0.04 1.67 1.65 1shlA1 ARG 237 HG3 0.06 0.03 -0.04 -0.04 1.67 1.68 1shlA1 ARG 237 HD2 0.09 0.01 -0.02 -0.04 3.22 3.26 1shlA1 ARG 237 HD3 0.05 -0.02 -0.00 -0.04 3.22 3.21 1shlA1 GLY 238 H 0.00 0.07 0.01 -0.55 8.43 7.97 1shlA1 GLY 238 HA2 -0.04 0.15 0.73 -0.51 4.01 4.34 1shlA1 GLY 238 HA3 -0.01 -0.07 0.26 -0.51 4.01 3.68 1shlA1 SER 239 H -0.03 0.05 0.09 -0.55 8.46 8.03 1shlA1 SER 239 HA -0.20 0.15 0.27 -0.75 4.49 3.96 1shlA1 SER 239 HB2 0.03 -0.01 0.03 -0.04 3.95 3.96 1shlA1 SER 239 HB3 -0.04 0.10 0.11 -0.04 3.93 4.06 1shlA1 TRP 240 H -0.16 0.20 0.06 -0.55 7.97 7.52 1shlA1 TRP 240 HA -0.15 0.14 0.31 -0.75 4.62 4.17 1shlA1 TRP 240 HB2 -0.10 -0.04 0.08 -0.04 3.23 3.13 1shlA1 TRP 240 HB3 -0.30 0.08 -0.04 -0.04 3.23 2.93 1shlA1 TRP 240 HD1 -0.22 -0.01 -0.06 -0.04 7.22 6.89 1shlA1 TRP 240 HE1 0.11 0.02 -0.04 -0.04 10.20 10.25 1shlA1 TRP 240 HE3 -0.29 -0.01 -0.02 -0.04 7.59 7.24 1shlA1 TRP 240 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 1shlA1 TRP 240 HZ3 -1.01 0.05 -0.08 -0.04 7.13 6.05 1shlA1 TRP 240 HH2 -0.23 0.01 -0.05 -0.04 7.19 6.88 1shlA1 PHE 241 H 0.33 0.05 -0.24 -0.55 8.34 7.93 1shlA1 PHE 241 HA 0.10 0.15 0.36 -0.75 4.62 4.49 1shlA1 PHE 241 HB2 0.10 0.09 -0.00 -0.04 3.15 3.30 1shlA1 PHE 241 HB3 0.06 -0.13 -0.02 -0.04 3.06 2.93 1shlA1 PHE 241 HD2 0.08 -0.02 -0.13 -0.04 7.28 7.18 1shlA1 PHE 241 HE2 0.14 0.02 -0.19 -0.04 7.38 7.30 1shlA1 PHE 241 HZ 0.20 0.02 -0.16 -0.04 7.32 7.35 1shlA1 VAL 242 H 0.17 0.04 -0.26 -0.55 8.24 7.64 1shlA1 VAL 242 HA -0.19 0.05 0.25 -0.75 4.13 3.50 1shlA1 VAL 242 HB 0.04 0.03 0.03 -0.04 2.12 2.18 1shlA1 VAL 242 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.78 1shlA1 VAL 242 HG23 0.11 -0.01 -0.04 -0.04 0.95 0.97 1shlA1 GLN 243 H 0.03 0.61 -0.24 -0.55 8.47 8.32 1shlA1 GLN 243 HA 0.01 -0.03 0.24 -0.75 4.36 3.83 1shlA1 GLN 243 HB2 0.07 0.17 -0.06 -0.04 2.15 2.28 1shlA1 GLN 243 HB3 0.08 0.11 -0.05 -0.04 2.02 2.11 1shlA1 GLN 243 HG2 0.05 -0.01 -0.05 -0.04 2.40 2.36 1shlA1 GLN 243 HG3 0.04 -0.09 -0.01 -0.04 2.39 2.29 1shlA1 GLN 243 HE21 0.16 0.01 -0.09 -0.04 6.97 7.02 1shlA1 GLN 243 HE22 0.09 0.16 -0.14 -0.04 7.69 7.76 1shlA1 ALA 244 H -0.01 0.49 -0.37 -0.55 8.40 7.97 1shlA1 ALA 244 HA 0.01 0.03 0.51 -0.75 4.34 4.13 1shlA1 ALA 244 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 1shlA1 LEU 245 H -0.20 0.68 0.03 -0.55 8.37 8.33 1shlA1 LEU 245 HA -0.07 -0.02 0.32 -0.75 4.35 3.83 1shlA1 LEU 245 HB2 -0.49 -0.01 0.03 -0.04 1.64 1.13 1shlA1 LEU 245 HB3 -0.27 0.08 0.11 -0.04 1.64 1.51 1shlA1 LEU 245 HG -0.05 0.01 -0.30 -0.04 1.64 1.27 1shlA1 LEU 245 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.93 1shlA1 LEU 245 HD23 -0.08 -0.02 -0.12 -0.04 0.89 0.63 1shlA1 CYS 246 H -0.06 0.65 -0.23 -0.55 8.50 8.31 1shlA1 CYS 246 HA -0.05 0.03 0.40 -0.75 4.58 4.21 1shlA1 CYS 246 HB2 -0.02 0.08 -0.01 -0.04 2.97 2.99 1shlA1 CYS 246 HB3 -0.01 0.01 -0.08 -0.04 2.97 2.84 1shlA1 SER 247 H -0.01 0.46 -0.16 -0.55 8.46 8.21 1shlA1 SER 247 HA -0.01 0.03 0.37 -0.75 4.49 4.13 1shlA1 SER 247 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 1shlA1 SER 247 HB3 0.01 0.11 0.22 -0.04 3.93 4.23 1shlA1 ILE 248 H 0.01 0.64 -0.04 -0.55 8.25 8.31 1shlA1 ILE 248 HA 0.09 0.04 0.42 -0.75 4.18 3.97 1shlA1 ILE 248 HB 0.04 0.05 0.02 -0.04 1.89 1.95 1shlA1 ILE 248 HG12 0.03 0.08 0.10 -0.04 1.49 1.66 1shlA1 ILE 248 HG13 0.03 -0.04 -0.13 -0.04 1.21 1.03 1shlA1 ILE 248 HG23 0.09 -0.01 -0.08 -0.04 0.93 0.89 1shlA1 ILE 248 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.81 1shlA1 LEU 249 H -0.02 0.49 -0.26 -0.55 8.37 8.04 1shlA1 LEU 249 HA 0.01 -0.04 0.42 -0.75 4.35 3.98 1shlA1 LEU 249 HB2 -0.11 0.26 0.19 -0.04 1.64 1.94 1shlA1 LEU 249 HB3 -0.21 0.01 -0.08 -0.04 1.64 1.33 1shlA1 LEU 249 HG -0.03 -0.03 0.00 -0.04 1.64 1.54 1shlA1 LEU 249 HD13 -0.41 -0.01 -0.12 -0.04 0.93 0.35 1shlA1 LEU 249 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 1shlA1 GLU 250 H -0.05 0.64 -0.12 -0.55 8.60 8.53 1shlA1 GLU 250 HA -0.07 0.04 0.43 -0.75 4.29 3.94 1shlA1 GLU 250 HB2 -0.04 0.25 0.17 -0.04 2.09 2.43 1shlA1 GLU 250 HB3 -0.04 0.04 0.00 -0.04 1.99 1.95 1shlA1 GLU 250 HG2 -0.03 -0.06 -0.01 -0.04 2.34 2.20 1shlA1 GLU 250 HG3 -0.04 -0.00 0.07 -0.04 2.34 2.33 1shlA1 GLU 251 H -0.03 0.15 -0.68 -0.55 8.60 7.50 1shlA1 GLU 251 HA -0.13 0.13 0.58 -0.75 4.29 4.12 1shlA1 GLU 251 HB2 -0.08 -0.01 -0.00 -0.04 2.09 1.95 1shlA1 GLU 251 HB3 -0.04 0.10 0.16 -0.04 1.99 2.17 1shlA1 GLU 251 HG2 -0.13 -0.04 -0.05 -0.04 2.34 2.08 1shlA1 GLU 251 HG3 -0.88 -0.02 -0.27 -0.04 2.34 1.13 1shlA1 HIS 252 H 0.05 0.56 0.20 -0.55 8.41 8.67 1shlA1 HIS 252 HA 0.03 0.18 0.94 -0.75 4.63 5.03 1shlA1 HIS 252 HB2 0.03 0.15 0.05 -0.04 3.26 3.45 1shlA1 HIS 252 HB3 0.05 -0.15 0.12 -0.04 3.20 3.18 1shlA1 HIS 252 HD2 0.02 0.01 -0.05 -0.04 6.97 6.91 1shlA1 HIS 252 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 1shlA1 GLY 253 H 0.04 0.46 0.05 -0.55 8.43 8.44 1shlA1 GLY 253 HA2 0.17 -0.04 0.34 -0.51 4.01 3.96 1shlA1 GLY 253 HA3 0.03 0.22 0.39 -0.51 4.01 4.14 1shlA1 LYS 254 H 0.09 -0.02 -0.78 -0.55 8.42 7.15 1shlA1 LYS 254 HA 0.15 0.20 0.84 -0.75 4.32 4.76 1shlA1 LYS 254 HB2 0.03 -0.00 -0.07 -0.04 1.87 1.79 1shlA1 LYS 254 HB3 0.04 -0.03 -0.02 -0.04 1.79 1.74 1shlA1 LYS 254 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.41 1shlA1 LYS 254 HG3 0.06 0.14 -0.14 -0.04 1.46 1.48 1shlA1 LYS 254 HD2 -0.02 -0.03 -0.14 -0.04 1.69 1.46 1shlA1 LYS 254 HD3 -0.01 -0.06 -0.05 -0.04 1.68 1.53 1shlA1 LYS 254 HE2 -0.02 -0.05 0.04 -0.04 2.99 2.92 1shlA1 LYS 254 HE3 -0.05 0.11 0.06 -0.04 2.99 3.07 1shlA1 ASP 255 H 0.16 0.27 0.02 -0.55 8.40 8.31 1shlA1 ASP 255 HA 0.11 0.22 0.96 -0.75 4.63 5.16 1shlA1 ASP 255 HB2 0.11 -0.04 0.06 -0.04 2.71 2.80 1shlA1 ASP 255 HB3 0.08 0.03 -0.03 -0.04 2.70 2.74 1shlA1 LEU 256 H 0.19 0.49 0.19 -0.55 8.37 8.69 1shlA1 LEU 256 HA 0.18 0.14 0.88 -0.75 4.35 4.80 1shlA1 LEU 256 HB2 0.08 0.08 0.00 -0.04 1.64 1.77 1shlA1 LEU 256 HB3 0.00 -0.08 -0.02 -0.04 1.64 1.51 1shlA1 LEU 256 HG -0.02 -0.01 -0.07 -0.04 1.64 1.50 1shlA1 LEU 256 HD13 -0.24 -0.01 -0.11 -0.04 0.93 0.54 1shlA1 LEU 256 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.79 1shlA1 GLU 257 H -0.09 0.07 0.15 -0.55 8.60 8.19 1shlA1 GLU 257 HA -0.88 0.40 0.65 -0.75 4.29 3.71 1shlA1 GLU 257 HB2 -0.53 0.10 0.10 -0.04 2.09 1.72 1shlA1 GLU 257 HB3 -0.22 -0.15 0.09 -0.04 1.99 1.66 1shlA1 GLU 257 HG2 -0.64 0.20 0.13 -0.04 2.34 1.98 1shlA1 GLU 257 HG3 -0.35 0.08 0.05 -0.04 2.34 2.08 1shlA1 ILE 258 H -0.32 0.58 0.34 -0.55 8.25 8.31 1shlA1 ILE 258 HA -0.02 0.09 0.28 -0.75 4.18 3.78 1shlA1 ILE 258 HB -0.22 0.14 0.15 -0.04 1.89 1.92 1shlA1 ILE 258 HG12 0.07 0.06 -0.05 -0.04 1.49 1.53 1shlA1 ILE 258 HG13 0.06 -0.05 -0.11 -0.04 1.21 1.07 1shlA1 ILE 258 HG23 -0.05 -0.02 0.03 -0.04 0.93 0.85 1shlA1 ILE 258 HD13 0.29 -0.00 0.00 -0.04 0.88 1.13 1shlA1 MET 259 H -0.08 0.09 -0.19 -0.55 8.47 7.74 1shlA1 MET 259 HA 0.02 0.07 0.34 -0.75 4.52 4.20 1shlA1 MET 259 HB2 -0.03 -0.01 0.04 -0.04 2.15 2.11 1shlA1 MET 259 HB3 0.00 0.05 -0.01 -0.04 2.03 2.03 1shlA1 MET 259 HG2 -0.01 -0.04 0.02 -0.04 2.63 2.56 1shlA1 MET 259 HG3 0.01 0.07 -0.01 -0.04 2.56 2.59 1shlA1 MET 259 HE3 0.03 0.00 -0.00 -0.04 2.10 2.09 1shlA1 GLN 260 H -0.05 0.23 -0.23 -0.55 8.47 7.86 1shlA1 GLN 260 HA -0.01 0.08 0.55 -0.75 4.36 4.22 1shlA1 GLN 260 HB2 -0.04 0.10 0.11 -0.04 2.15 2.29 1shlA1 GLN 260 HB3 -0.03 0.03 0.00 -0.04 2.02 1.98 1shlA1 GLN 260 HG2 -0.02 0.04 0.02 -0.04 2.40 2.40 1shlA1 GLN 260 HG3 -0.04 -0.08 0.05 -0.04 2.39 2.28 1shlA1 GLN 260 HE21 0.01 0.05 0.02 -0.04 6.97 7.00 1shlA1 GLN 260 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1shlA1 ILE 261 H 0.01 0.48 -0.19 -0.55 8.25 8.00 1shlA1 ILE 261 HA 0.04 0.04 0.37 -0.75 4.18 3.87 1shlA1 ILE 261 HB 0.10 0.14 0.07 -0.04 1.89 2.16 1shlA1 ILE 261 HG12 0.03 -0.06 -0.20 -0.04 1.49 1.23 1shlA1 ILE 261 HG13 0.08 -0.01 -0.27 -0.04 1.21 0.97 1shlA1 ILE 261 HG23 0.09 -0.02 -0.19 -0.04 0.93 0.78 1shlA1 ILE 261 HD13 0.13 0.03 -0.24 -0.04 0.88 0.76 1shlA1 LEU 262 H 0.07 0.57 -0.08 -0.55 8.37 8.38 1shlA1 LEU 262 HA 0.12 0.01 0.27 -0.75 4.35 3.99 1shlA1 LEU 262 HB2 0.08 0.04 0.06 -0.04 1.64 1.78 1shlA1 LEU 262 HB3 0.13 -0.00 -0.04 -0.04 1.64 1.68 1shlA1 LEU 262 HG 0.14 0.14 0.02 -0.04 1.64 1.90 1shlA1 LEU 262 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 1shlA1 LEU 262 HD23 0.26 -0.01 -0.08 -0.04 0.89 1.02 1shlA1 THR 263 H 0.05 0.51 -0.25 -0.55 8.28 8.05 1shlA1 THR 263 HA 0.06 0.02 0.49 -0.75 4.39 4.20 1shlA1 THR 263 HB 0.02 0.08 0.14 -0.04 4.32 4.52 1shlA1 THR 263 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.16 1shlA1 ARG 264 H 0.04 0.50 -0.25 -0.55 8.46 8.19 1shlA1 ARG 264 HA 0.03 0.01 0.46 -0.75 4.34 4.08 1shlA1 ARG 264 HB2 0.03 0.16 0.16 -0.04 1.90 2.21 1shlA1 ARG 264 HB3 0.03 -0.06 0.01 -0.04 1.80 1.74 1shlA1 ARG 264 HG2 0.00 -0.05 0.02 -0.04 1.67 1.60 1shlA1 ARG 264 HG3 -0.00 0.13 0.07 -0.04 1.67 1.83 1shlA1 ARG 264 HD2 -0.05 -0.01 -0.05 -0.04 3.22 3.08 1shlA1 ARG 264 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1shlA1 VAL 265 H 0.07 0.50 -0.16 -0.55 8.24 8.09 1shlA1 VAL 265 HA 0.05 -0.01 0.38 -0.75 4.13 3.80 1shlA1 VAL 265 HB 0.13 0.15 0.13 -0.04 2.12 2.49 1shlA1 VAL 265 HG13 0.06 -0.03 -0.14 -0.04 0.97 0.83 1shlA1 VAL 265 HG23 0.02 0.05 -0.17 -0.04 0.95 0.82 1shlA1 ASN 266 H 0.12 0.69 -0.10 -0.55 8.53 8.69 1shlA1 ASN 266 HA 0.16 -0.03 0.39 -0.75 4.76 4.52 1shlA1 ASN 266 HB2 0.08 0.19 0.24 -0.04 2.88 3.35 1shlA1 ASN 266 HB3 0.08 -0.02 -0.00 -0.04 2.79 2.81 1shlA1 ASN 266 HD21 0.09 -0.11 -0.13 -0.04 7.03 6.83 1shlA1 ASN 266 HD22 0.07 -0.03 -0.01 -0.04 7.74 7.73 1shlA1 ASP 267 H 0.07 0.58 -0.08 -0.55 8.40 8.42 1shlA1 ASP 267 HA 0.05 0.01 0.43 -0.75 4.63 4.37 1shlA1 ASP 267 HB2 0.04 0.01 0.12 -0.04 2.71 2.84 1shlA1 ASP 267 HB3 0.04 0.08 0.15 -0.04 2.70 2.93 1shlA1 ARG 268 H 0.06 0.58 -0.20 -0.55 8.46 8.35 1shlA1 ARG 268 HA 0.05 -0.00 0.38 -0.75 4.34 4.01 1shlA1 ARG 268 HB2 0.05 0.21 0.18 -0.04 1.90 2.29 1shlA1 ARG 268 HB3 0.04 -0.00 0.10 -0.04 1.80 1.89 1shlA1 ARG 268 HG2 0.04 -0.06 -0.01 -0.04 1.67 1.61 1shlA1 ARG 268 HG3 0.07 -0.02 -0.00 -0.04 1.67 1.68 1shlA1 ARG 268 HD2 0.04 -0.01 0.00 -0.04 3.22 3.21 1shlA1 ARG 268 HD3 0.04 0.04 0.01 -0.04 3.22 3.27 1shlA1 VAL 269 H 0.09 0.54 -0.04 -0.55 8.24 8.28 1shlA1 VAL 269 HA -0.18 0.01 0.46 -0.75 4.13 3.67 1shlA1 VAL 269 HB 0.15 -0.17 -0.07 -0.04 2.12 1.99 1shlA1 VAL 269 HG13 0.22 0.01 0.01 -0.04 0.97 1.17 1shlA1 VAL 269 HG23 0.31 0.01 -0.09 -0.04 0.95 1.13 1shlA1 ALA 270 H 0.11 0.49 -0.10 -0.55 8.40 8.36 1shlA1 ALA 270 HA 0.26 0.08 0.53 -0.75 4.34 4.46 1shlA1 ALA 270 HB3 0.08 0.02 0.15 -0.04 1.41 1.62 1shlA1 ARG 271 H 0.05 0.48 -0.19 -0.55 8.46 8.24 1shlA1 ARG 271 HA -0.00 -0.01 0.40 -0.75 4.34 3.97 1shlA1 ARG 271 HB2 0.02 0.22 0.19 -0.04 1.90 2.28 1shlA1 ARG 271 HB3 -0.08 -0.06 -0.03 -0.04 1.80 1.58 1shlA1 ARG 271 HG2 -0.02 -0.05 0.06 -0.04 1.67 1.62 1shlA1 ARG 271 HG3 0.01 0.07 0.03 -0.04 1.67 1.74 1shlA1 ARG 271 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.17 1shlA1 ARG 271 HD3 -0.04 -0.04 0.00 -0.04 3.22 3.11 1shlA1 HIS 272 H -0.08 0.33 -0.46 -0.55 8.41 7.65 1shlA1 HIS 272 HA -0.47 0.01 0.42 -0.75 4.63 3.83 1shlA1 HIS 272 HB2 -1.25 0.21 0.15 -0.04 3.26 2.33 1shlA1 HIS 272 HB3 -2.40 -0.11 0.01 -0.04 3.20 0.66 1shlA1 HIS 272 HD2 -0.34 0.38 0.05 -0.04 6.97 7.02 1shlA1 HIS 272 HE1 -0.10 -0.05 -0.03 -0.04 7.75 7.53 1shlA1 PHE 273 H 0.04 0.33 -0.23 -0.55 8.34 7.93 1shlA1 PHE 273 HA 0.00 0.04 0.34 -0.75 4.62 4.25 1shlA1 PHE 273 HB2 0.00 0.18 1.07 -0.04 3.15 4.36 1shlA1 PHE 273 HB3 0.04 -0.08 0.55 -0.04 3.06 3.53 1shlA1 PHE 273 HD2 0.09 0.00 0.05 -0.04 7.28 7.39 1shlA1 PHE 273 HE2 0.20 -0.06 -0.02 -0.04 7.38 7.46 1shlA1 PHE 273 HZ 0.24 -0.12 -0.01 -0.04 7.32 7.39 1shlA1 GLN 287 HA -0.13 -0.06 0.20 -0.75 4.36 3.61 1shlA1 GLN 287 HB2 0.02 -0.04 0.03 -0.04 2.15 2.12 1shlA1 GLN 287 HB3 0.18 0.05 -0.06 -0.04 2.02 2.15 1shlA1 GLN 287 HG2 0.05 -0.04 0.01 -0.04 2.40 2.38 1shlA1 GLN 287 HG3 0.02 -0.65 0.30 -0.04 2.39 2.02 1shlA1 GLN 287 HE21 0.00 -0.01 0.02 -0.04 6.97 6.95 1shlA1 GLN 287 HE22 0.03 0.02 0.03 -0.04 7.69 7.72 1shlA1 ILE 288 H 0.03 0.17 0.13 -0.55 8.25 8.03 1shlA1 ILE 288 HA 0.15 0.15 0.78 -0.75 4.18 4.50 1shlA1 ILE 288 HB 0.02 0.08 -0.16 -0.04 1.89 1.80 1shlA1 ILE 288 HG12 0.05 -0.04 -0.01 -0.04 1.49 1.45 1shlA1 ILE 288 HG13 0.10 0.11 0.12 -0.04 1.21 1.49 1shlA1 ILE 288 HG23 0.01 -0.03 -0.02 -0.04 0.93 0.85 1shlA1 ILE 288 HD13 0.07 -0.03 0.02 -0.04 0.88 0.91 1shlA1 PRO 289 HA -0.02 0.11 0.73 -0.51 4.44 4.75 1shlA1 PRO 289 HB2 0.19 0.02 -0.06 -0.04 2.28 2.39 1shlA1 PRO 289 HB3 -0.10 -0.02 0.02 -0.04 2.02 1.89 1shlA1 PRO 289 HG2 0.35 0.04 -0.02 -0.04 2.03 2.36 1shlA1 PRO 289 HG3 0.16 -0.06 0.05 -0.04 2.03 2.14 1shlA1 PRO 289 HD2 0.16 0.14 0.25 -0.04 3.68 4.19 1shlA1 PRO 289 HD3 0.20 0.18 0.20 -0.04 3.65 4.19 1shlA1 CYS 290 H 0.07 0.53 0.38 -0.55 8.50 8.92 1shlA1 CYS 290 HA 0.07 0.22 0.93 -0.75 4.58 5.05 1shlA1 CYS 290 HB2 0.04 -0.01 0.04 -0.04 2.97 3.00 1shlA1 CYS 290 HB3 0.05 0.07 -0.04 -0.04 2.97 3.01 1shlA1 VAL 291 H 0.06 0.28 0.17 -0.55 8.24 8.21 1shlA1 VAL 291 HA 0.11 0.31 1.07 -0.75 4.13 4.87 1shlA1 VAL 291 HB 0.06 -0.04 0.08 -0.04 2.12 2.19 1shlA1 VAL 291 HG13 0.06 -0.01 -0.16 -0.04 0.97 0.82 1shlA1 VAL 291 HG23 0.10 -0.02 -0.26 -0.04 0.95 0.73 1shlA1 VAL 292 H 0.15 0.53 0.27 -0.55 8.24 8.64 1shlA1 VAL 292 HA 0.06 0.16 0.91 -0.75 4.13 4.50 1shlA1 VAL 292 HB 0.19 -0.08 0.18 -0.04 2.12 2.37 1shlA1 VAL 292 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 1shlA1 VAL 292 HG23 -0.06 0.01 -0.06 -0.04 0.95 0.79 1shlA1 SER 293 H 0.08 0.26 0.13 -0.55 8.46 8.38 1shlA1 SER 293 HA 0.12 0.19 1.21 -0.75 4.49 5.26 1shlA1 SER 293 HB2 0.06 0.00 -0.07 -0.04 3.95 3.91 1shlA1 SER 293 HB3 0.06 0.04 0.10 -0.04 3.93 4.09 1shlA1 MET 294 H 0.15 0.61 0.30 -0.55 8.47 8.98 1shlA1 MET 294 HA 0.10 0.20 0.82 -0.75 4.52 4.88 1shlA1 MET 294 HB2 0.21 0.14 0.12 -0.04 2.15 2.58 1shlA1 MET 294 HB3 0.16 -0.08 0.12 -0.04 2.03 2.19 1shlA1 MET 294 HG2 0.10 -0.26 -0.02 -0.04 2.63 2.40 1shlA1 MET 294 HG3 0.08 0.07 0.03 -0.04 2.56 2.70 1shlA1 MET 294 HE3 0.16 -0.00 -0.03 -0.04 2.10 2.19 1shlA1 LEU 295 H 0.11 -0.00 0.02 -0.55 8.37 7.94 1shlA1 LEU 295 HA 0.21 -0.01 0.51 -0.75 4.35 4.31 1shlA1 LEU 295 HB2 0.11 -0.02 0.07 -0.04 1.64 1.76 1shlA1 LEU 295 HB3 0.25 0.10 0.10 -0.04 1.64 2.05 1shlA1 LEU 295 HG 0.08 -0.06 0.03 -0.04 1.64 1.65 1shlA1 LEU 295 HD13 0.09 0.00 -0.02 -0.04 0.93 0.96 1shlA1 LEU 295 HD23 0.06 0.00 -0.21 -0.04 0.89 0.70 1shlA1 THR 296 H 0.23 0.12 0.20 -0.55 8.28 8.29 1shlA1 THR 296 HA 0.03 0.23 0.94 -0.75 4.39 4.83 1shlA1 THR 296 HB 0.00 0.02 0.17 -0.04 4.32 4.47 1shlA1 THR 296 HG23 0.08 -0.01 -0.02 -0.04 1.22 1.24 1shlA1 LYS 297 H -0.20 0.05 0.09 -0.55 8.42 7.79 1shlA1 LYS 297 HA -0.16 0.26 0.67 -0.75 4.32 4.34 1shlA1 LYS 297 HB2 -1.67 -0.06 -0.10 -0.04 1.87 0.00 1shlA1 LYS 297 HB3 -0.37 -0.00 -0.23 -0.04 1.79 1.15 1shlA1 LYS 297 HG2 -0.40 -0.15 -0.78 -0.04 1.46 0.09 1shlA1 LYS 297 HG3 -0.70 0.02 -0.20 -0.04 1.46 0.54 1shlA1 LYS 297 HD2 -0.15 -0.01 -0.21 -0.04 1.69 1.27 1shlA1 LYS 297 HD3 -0.13 0.02 -0.21 -0.04 1.68 1.31 1shlA1 LYS 297 HE2 -0.06 0.01 0.08 -0.04 2.99 2.99 1shlA1 LYS 297 HE3 -0.10 -0.06 -0.07 -0.04 2.99 2.73 1shlA1 GLU 298 H -0.06 0.70 0.42 -0.55 8.60 9.12 1shlA1 GLU 298 HA -0.04 0.02 0.73 -0.75 4.29 4.25 1shlA1 GLU 298 HB2 0.10 0.07 0.13 -0.04 2.09 2.35 1shlA1 GLU 298 HB3 -0.03 -0.06 0.04 -0.04 1.99 1.90 1shlA1 GLU 298 HG2 -0.02 -0.07 0.02 -0.04 2.34 2.23 1shlA1 GLU 298 HG3 0.01 0.11 0.04 -0.04 2.34 2.45 1shlA1 LEU 299 H -0.16 0.02 0.21 -0.55 8.37 7.89 1shlA1 LEU 299 HA 0.07 0.28 1.08 -0.75 4.35 5.02 1shlA1 LEU 299 HB2 0.08 0.07 -0.05 -0.04 1.64 1.70 1shlA1 LEU 299 HB3 -0.15 -0.21 0.18 -0.04 1.64 1.42 1shlA1 LEU 299 HG -0.58 0.01 -0.36 -0.04 1.64 0.67 1shlA1 LEU 299 HD13 -0.14 0.04 -0.03 -0.04 0.93 0.76 1shlA1 LEU 299 HD23 -0.17 -0.01 -0.09 -0.04 0.89 0.58 1shlA1 TYR 300 H 0.05 0.38 0.18 -0.55 8.29 8.35 1shlA1 TYR 300 HA -0.17 0.19 0.85 -0.75 4.56 4.68 1shlA1 TYR 300 HB2 -0.02 0.06 0.06 -0.04 3.06 3.12 1shlA1 TYR 300 HB3 -0.01 0.06 -0.09 -0.04 2.98 2.90 1shlA1 TYR 300 HD2 0.00 0.07 -0.35 -0.04 7.15 6.83 1shlA1 TYR 300 HE2 0.00 0.06 -0.22 -0.04 6.85 6.66 1shlA1 PHE 301 H 0.11 0.28 0.09 -0.55 8.34 8.28 1shlA1 PHE 301 HA 0.00 0.14 0.58 -0.75 4.62 4.59 1shlA1 PHE 301 HB2 -0.01 0.39 0.28 -0.04 3.15 3.77 1shlA1 PHE 301 HB3 -0.08 0.06 0.24 -0.04 3.06 3.24 1shlA1 PHE 301 HD2 -0.06 0.14 0.02 -0.04 7.28 7.34 1shlA1 PHE 301 HE2 0.12 -0.03 -0.10 -0.04 7.38 7.33 1shlA1 PHE 301 HZ 0.18 -0.07 -0.11 -0.04 7.32 7.29 1shlA1 SER 302 H 0.13 0.19 -0.55 -0.55 8.46 7.68 1shlA1 SER 302 HA 0.06 0.20 0.54 -0.75 4.49 4.54 1shlA1 SER 302 HB2 0.03 -0.11 0.06 -0.04 3.95 3.88 1shlA1 SER 302 HB3 0.05 0.12 0.11 -0.04 3.93 4.16 1shlA1 GLN 303 H 0.02 0.15 0.04 -0.55 8.47 8.14 1shlA1 GLN 303 HA 0.01 0.04 0.18 -0.75 4.36 3.83 1shlA1 GLN 303 HB2 -0.01 0.09 -0.26 -0.04 2.15 1.93 1shlA1 GLN 303 HB3 0.00 0.00 0.12 -0.04 2.02 2.11 1shlA1 GLN 303 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.34 1shlA1 GLN 303 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 1shlA1 GLN 303 HE21 -0.08 0.00 -0.04 -0.04 6.97 6.81 1shlA1 GLN 303 HE22 -0.06 -0.01 -0.03 -0.04 7.69 7.55