============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 8 0.900 -40.050 1.468 -8.448 -99.200 -91.000 TYR 12 0.840 -26.156 13.842 -9.360 -99.200 -91.000 HIS 20 0.900 -14.303 12.986 -18.939 -99.200 -91.000 HIS 21 0.900 -18.166 16.827 -13.831 -99.200 -91.000 PHE 22 1.000 -17.866 10.175 -13.568 -99.200 -91.000 TYR 33 0.840 -37.174 -7.625 3.021 -99.200 -91.000 PHE 51 1.000 -14.041 6.918 -16.162 -99.200 -91.000 PHE 53 1.000 -20.939 2.617 -16.316 -99.200 -91.000 PHE 60 1.000 -23.979 4.115 -11.200 -99.200 -91.000 HIS 62 0.900 -23.481 -2.280 0.137 -99.200 -91.000 PHE 64 1.000 -32.968 -3.088 -3.425 -99.200 -91.000 HIS 67 0.900 -28.189 -9.694 5.423 -99.200 -91.000 PHE 74 1.000 -24.682 -1.186 10.013 -99.200 -91.000 TRP 75 1.040 -26.066 -2.408 4.808 -99.200 -91.000 TRP6 75 1.020 -25.012 -4.521 4.848 -99.200 -91.000 PHE 79 1.000 -32.942 2.210 4.823 -99.200 -91.000 PHE 83 1.000 -27.446 1.837 3.704 -99.200 -91.000 TRP 85 1.040 -21.987 2.498 -0.034 -99.200 -91.000 TRP6 85 1.020 -20.257 3.089 -1.539 -99.200 -91.000 TYR 91 0.840 -9.472 -0.829 -10.078 -99.200 -91.000 TYR 112 0.840 -29.366 3.542 -3.368 -99.200 -91.000 PHE 121 1.000 -8.401 3.920 -11.990 -99.200 -91.000 TRP 135 1.040 -16.668 -5.090 -11.630 -99.200 -91.000 TRP6 135 1.020 -14.528 -4.732 -10.711 -99.200 -91.000 HIS 138 0.900 -18.253 -8.932 -5.721 -99.200 -91.000 TYR 143 0.840 -14.044 -6.207 10.122 -99.200 -91.000 HIS 164 0.900 -9.658 -13.090 -14.463 -99.200 -91.000 PHE 169 1.000 -14.524 -3.251 -4.275 -99.200 -91.000 TYR 173 0.840 -20.793 -1.241 4.318 -99.200 -91.000 TYR 188 0.840 -22.728 -10.016 8.078 -99.200 -91.000 TYR 189 0.840 -17.119 -14.910 6.106 -99.200 -91.000 TYR 192 0.840 -21.859 -7.957 -2.369 -99.200 -91.000 TYR 205 0.840 -29.679 2.132 -21.034 -99.200 -91.000 HIS 209 0.900 -30.177 -9.164 -11.639 -99.200 -91.000 TYR 216 0.840 -23.449 -16.543 10.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1rA1 GLU 3 HA 0.02 -0.02 0.14 -0.75 4.29 3.68 3h1rA1 GLU 3 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 3h1rA1 GLU 3 HB3 0.01 -0.01 0.06 -0.04 1.99 2.00 3h1rA1 GLU 3 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 3h1rA1 GLU 3 HG3 0.03 -0.00 -0.12 -0.04 2.34 2.21 3h1rA1 LEU 4 H 0.03 0.18 0.12 -0.55 8.37 8.15 3h1rA1 LEU 4 HA 0.01 0.13 0.75 -0.75 4.35 4.49 3h1rA1 LEU 4 HB2 -0.00 0.03 -0.12 -0.04 1.64 1.50 3h1rA1 LEU 4 HB3 0.01 -0.07 0.06 -0.04 1.64 1.61 3h1rA1 LEU 4 HG 0.04 0.01 -0.08 -0.04 1.64 1.56 3h1rA1 LEU 4 HD13 0.09 0.01 -0.15 -0.04 0.93 0.84 3h1rA1 LEU 4 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.83 3h1rA1 ILE 5 H 0.02 0.14 0.11 -0.55 8.25 7.98 3h1rA1 ILE 5 HA -0.12 0.11 0.81 -0.75 4.18 4.23 3h1rA1 ILE 5 HB 0.08 0.01 0.16 -0.04 1.89 2.10 3h1rA1 ILE 5 HG12 -0.03 0.01 0.04 -0.04 1.49 1.47 3h1rA1 ILE 5 HG13 -0.18 0.03 0.05 -0.04 1.21 1.06 3h1rA1 ILE 5 HG23 -0.30 0.02 -0.04 -0.04 0.93 0.56 3h1rA1 ILE 5 HD13 -0.44 -0.00 -0.40 -0.04 0.88 -0.00 3h1rA1 THR 6 H 0.01 0.18 -0.02 -0.55 8.28 7.91 3h1rA1 THR 6 HA 0.09 0.21 0.72 -0.75 4.39 4.66 3h1rA1 THR 6 HB 0.04 -0.15 0.13 -0.04 4.32 4.30 3h1rA1 THR 6 HG23 0.02 0.02 -0.30 -0.04 1.22 0.92 3h1rA1 GLU 7 H 0.06 0.17 0.11 -0.55 8.60 8.40 3h1rA1 GLU 7 HA 0.22 0.03 0.31 -0.75 4.29 4.09 3h1rA1 GLU 7 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 3h1rA1 GLU 7 HB3 0.02 -0.00 0.12 -0.04 1.99 2.09 3h1rA1 GLU 7 HG2 0.05 0.05 -0.39 -0.04 2.34 2.02 3h1rA1 GLU 7 HG3 0.05 -0.03 0.06 -0.04 2.34 2.38 3h1rA1 ASN 8 H 0.08 0.12 -0.36 -0.55 8.53 7.82 3h1rA1 ASN 8 HA 0.09 0.30 0.65 -0.75 4.76 5.04 3h1rA1 ASN 8 HB2 0.06 -0.07 0.11 -0.04 2.88 2.94 3h1rA1 ASN 8 HB3 0.04 0.03 0.04 -0.04 2.79 2.86 3h1rA1 ASN 8 HD21 0.04 0.00 -0.11 -0.04 7.03 6.92 3h1rA1 ASN 8 HD22 0.04 -0.09 -0.17 -0.04 7.74 7.48 3h1rA1 MET 9 H 0.16 0.37 0.23 -0.55 8.47 8.67 3h1rA1 MET 9 HA 0.12 0.17 0.31 -0.75 4.52 4.36 3h1rA1 MET 9 HB2 0.10 0.00 0.09 -0.04 2.15 2.30 3h1rA1 MET 9 HB3 0.07 0.11 0.36 -0.04 2.03 2.53 3h1rA1 MET 9 HG2 0.03 0.14 0.01 -0.04 2.63 2.76 3h1rA1 MET 9 HG3 0.01 -0.01 -0.45 -0.04 2.56 2.08 3h1rA1 MET 9 HE3 -0.05 0.04 0.14 -0.04 2.10 2.19 3h1rA1 HIS 10 H 0.19 0.27 0.33 -0.55 8.41 8.66 3h1rA1 HIS 10 HA 0.05 0.33 1.01 -0.75 4.63 5.27 3h1rA1 HIS 10 HB2 0.02 -0.01 0.12 -0.04 3.26 3.35 3h1rA1 HIS 10 HB3 0.01 0.00 0.20 -0.04 3.20 3.37 3h1rA1 HIS 10 HD2 0.03 0.01 -0.10 -0.04 6.97 6.86 3h1rA1 HIS 10 HE1 0.02 -0.04 0.00 -0.04 7.75 7.69 3h1rA1 MET 11 H 0.11 0.37 0.40 -0.55 8.47 8.81 3h1rA1 MET 11 HA -0.09 0.26 0.86 -0.75 4.52 4.80 3h1rA1 MET 11 HB2 -0.09 -0.03 -0.21 -0.04 2.15 1.78 3h1rA1 MET 11 HB3 -0.33 0.04 -0.00 -0.04 2.03 1.69 3h1rA1 MET 11 HG2 0.26 0.08 -0.49 -0.04 2.63 2.43 3h1rA1 MET 11 HG3 0.05 -0.23 -0.80 -0.04 2.56 1.54 3h1rA1 MET 11 HE3 -0.25 0.09 -0.51 -0.04 2.10 1.39 3h1rA1 LYS 12 H -0.18 0.66 0.45 -0.55 8.42 8.79 3h1rA1 LYS 12 HA 0.04 0.15 0.99 -0.75 4.32 4.75 3h1rA1 LYS 12 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.91 3h1rA1 LYS 12 HB3 0.03 0.05 0.19 -0.04 1.79 2.02 3h1rA1 LYS 12 HG2 0.04 0.00 0.31 -0.04 1.46 1.77 3h1rA1 LYS 12 HG3 0.02 -0.10 -0.34 -0.04 1.46 1.00 3h1rA1 LYS 12 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 3h1rA1 LYS 12 HD3 0.02 -0.00 0.07 -0.04 1.68 1.72 3h1rA1 LYS 12 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 3h1rA1 LYS 12 HE3 -0.02 0.01 0.00 -0.04 2.99 2.93 3h1rA1 LEU 13 H 0.13 0.88 0.45 -0.55 8.37 9.28 3h1rA1 LEU 13 HA 0.17 0.23 1.22 -0.75 4.35 5.22 3h1rA1 LEU 13 HB2 0.32 -0.00 -0.14 -0.04 1.64 1.77 3h1rA1 LEU 13 HB3 0.31 -0.16 0.00 -0.04 1.64 1.76 3h1rA1 LEU 13 HG 0.22 0.09 0.05 -0.04 1.64 1.97 3h1rA1 LEU 13 HD13 0.36 0.00 -0.14 -0.04 0.93 1.12 3h1rA1 LEU 13 HD23 0.11 -0.03 -0.43 -0.04 0.89 0.50 3h1rA1 TYR 14 H 0.19 0.75 0.47 -0.55 8.29 9.15 3h1rA1 TYR 14 HA 0.09 0.14 0.63 -0.75 4.56 4.67 3h1rA1 TYR 14 HB2 0.04 0.05 0.15 -0.04 3.06 3.26 3h1rA1 TYR 14 HB3 0.02 -0.01 0.19 -0.04 2.98 3.14 3h1rA1 TYR 14 HD2 0.02 0.00 0.07 -0.04 7.15 7.19 3h1rA1 TYR 14 HE2 0.00 -0.04 -0.02 -0.04 6.85 6.75 3h1rA1 MET 15 H -0.67 0.49 0.32 -0.55 8.47 8.06 3h1rA1 MET 15 HA -0.35 0.42 1.20 -0.75 4.52 5.03 3h1rA1 MET 15 HB2 -0.35 0.04 -0.14 -0.04 2.15 1.66 3h1rA1 MET 15 HB3 -0.24 -0.09 -0.09 -0.04 2.03 1.57 3h1rA1 MET 15 HG2 -0.28 -0.05 -0.45 -0.04 2.63 1.80 3h1rA1 MET 15 HG3 -0.25 0.05 -0.13 -0.04 2.56 2.18 3h1rA1 MET 15 HE3 -0.64 0.02 -0.26 -0.04 2.10 1.17 3h1rA1 GLU 16 H -0.35 0.59 0.48 -0.55 8.60 8.78 3h1rA1 GLU 16 HA -0.59 0.20 0.90 -0.75 4.29 4.04 3h1rA1 GLU 16 HB2 -0.18 -0.02 0.11 -0.04 2.09 1.97 3h1rA1 GLU 16 HB3 -0.16 -0.03 0.16 -0.04 1.99 1.92 3h1rA1 GLU 16 HG2 -0.22 -0.01 -0.06 -0.04 2.34 2.01 3h1rA1 GLU 16 HG3 -0.35 0.16 0.26 -0.04 2.34 2.37 3h1rA1 GLY 17 H -1.00 0.50 0.37 -0.55 8.43 7.76 3h1rA1 GLY 17 HA2 -0.23 0.20 0.59 -0.51 4.01 4.06 3h1rA1 GLY 17 HA3 -0.31 -0.07 0.44 -0.51 4.01 3.57 3h1rA1 THR 18 H -0.01 0.31 0.16 -0.55 8.28 8.19 3h1rA1 THR 18 HA 0.17 0.39 0.73 -0.75 4.39 4.92 3h1rA1 THR 18 HB 0.03 0.01 0.09 -0.04 4.32 4.41 3h1rA1 THR 18 HG23 0.07 -0.02 -0.24 -0.04 1.22 0.99 3h1rA1 VAL 19 H 0.16 0.64 0.17 -0.55 8.24 8.66 3h1rA1 VAL 19 HA -0.04 0.15 1.07 -0.75 4.13 4.55 3h1rA1 VAL 19 HB -0.72 0.09 0.09 -0.04 2.12 1.54 3h1rA1 VAL 19 HG13 -0.75 -0.01 -0.18 -0.04 0.97 -0.01 3h1rA1 VAL 19 HG23 -0.47 -0.00 -0.18 -0.04 0.95 0.26 3h1rA1 ASN 20 H 0.05 0.61 0.14 -0.55 8.53 8.78 3h1rA1 ASN 20 HA 0.05 -0.05 0.41 -0.75 4.76 4.41 3h1rA1 ASN 20 HB2 0.01 0.20 -0.14 -0.04 2.88 2.91 3h1rA1 ASN 20 HB3 0.05 0.05 0.23 -0.04 2.79 3.08 3h1rA1 ASN 20 HD21 0.12 0.26 0.00 -0.04 7.03 7.38 3h1rA1 ASN 20 HD22 0.05 0.06 -0.05 -0.04 7.74 7.76 3h1rA1 ASN 21 H 0.06 0.09 -0.46 -0.55 8.53 7.67 3h1rA1 ASN 21 HA 0.08 -0.04 0.11 -0.75 4.76 4.15 3h1rA1 ASN 21 HB2 0.07 0.11 0.13 -0.04 2.88 3.14 3h1rA1 ASN 21 HB3 0.06 -0.03 0.08 -0.04 2.79 2.86 3h1rA1 ASN 21 HD21 0.03 -0.02 -0.06 -0.04 7.03 6.94 3h1rA1 ASN 21 HD22 0.04 0.02 -0.03 -0.04 7.74 7.72 3h1rA1 HIS 22 H 0.19 0.41 -0.27 -0.55 8.41 8.19 3h1rA1 HIS 22 HA 0.15 0.19 0.94 -0.75 4.63 5.15 3h1rA1 HIS 22 HB2 0.13 0.05 0.09 -0.04 3.26 3.50 3h1rA1 HIS 22 HB3 0.23 -0.10 0.16 -0.04 3.20 3.45 3h1rA1 HIS 22 HD2 0.23 -0.19 -0.12 -0.04 6.97 6.85 3h1rA1 HIS 22 HE1 0.09 -0.09 -0.02 -0.04 7.75 7.69 3h1rA1 HIS 23 H -0.03 0.16 0.09 -0.55 8.41 8.08 3h1rA1 HIS 23 HA 0.06 0.27 0.92 -0.75 4.63 5.12 3h1rA1 HIS 23 HB2 -0.03 -0.04 0.09 -0.04 3.26 3.24 3h1rA1 HIS 23 HB3 -0.08 -0.04 0.14 -0.04 3.20 3.18 3h1rA1 HIS 23 HD2 -0.06 -0.04 0.02 -0.04 6.97 6.84 3h1rA1 HIS 23 HE1 -0.00 -0.07 -0.24 -0.04 7.75 7.39 3h1rA1 PHE 24 H -0.78 0.43 0.40 -0.55 8.34 7.84 3h1rA1 PHE 24 HA -0.03 0.12 0.49 -0.75 4.62 4.45 3h1rA1 PHE 24 HB2 0.05 0.07 0.22 -0.04 3.15 3.45 3h1rA1 PHE 24 HB3 0.09 0.10 -0.02 -0.04 3.06 3.19 3h1rA1 PHE 24 HD2 0.05 0.06 -0.26 -0.04 7.28 7.09 3h1rA1 PHE 24 HE2 0.04 -0.07 -0.29 -0.04 7.38 7.02 3h1rA1 PHE 24 HZ 0.03 -0.06 -0.25 -0.04 7.32 7.00 3h1rA1 LYS 25 H 0.14 0.60 0.51 -0.55 8.42 9.11 3h1rA1 LYS 25 HA -0.37 0.21 0.93 -0.75 4.32 4.34 3h1rA1 LYS 25 HB2 0.12 -0.11 0.05 -0.04 1.87 1.89 3h1rA1 LYS 25 HB3 0.05 0.07 0.17 -0.04 1.79 2.05 3h1rA1 LYS 25 HG2 -0.16 0.12 0.11 -0.04 1.46 1.49 3h1rA1 LYS 25 HG3 0.22 -0.06 -0.18 -0.04 1.46 1.39 3h1rA1 LYS 25 HD2 0.41 0.00 0.02 -0.04 1.69 2.08 3h1rA1 LYS 25 HD3 0.39 0.01 0.05 -0.04 1.68 2.09 3h1rA1 LYS 25 HE2 0.20 -0.00 -0.01 -0.04 2.99 3.13 3h1rA1 LYS 25 HE3 0.23 -0.01 -0.01 -0.04 2.99 3.16 3h1rA1 CYS 26 H -0.22 0.66 0.51 -0.55 8.50 8.90 3h1rA1 CYS 26 HA 0.20 0.07 1.22 -0.75 4.58 5.31 3h1rA1 CYS 26 HB2 0.23 -0.03 -0.07 -0.04 2.97 3.05 3h1rA1 CYS 26 HB3 0.47 0.03 -0.07 -0.04 2.97 3.36 3h1rA1 THR 27 H 0.19 0.47 0.42 -0.55 8.28 8.81 3h1rA1 THR 27 HA 0.25 0.08 0.28 -0.75 4.39 4.24 3h1rA1 THR 27 HB 0.22 0.22 0.40 -0.04 4.32 5.11 3h1rA1 THR 27 HG23 0.35 -0.02 -0.08 -0.04 1.22 1.43 3h1rA1 SER 28 H 0.20 0.47 0.39 -0.55 8.46 8.98 3h1rA1 SER 28 HA 0.08 0.24 0.67 -0.75 4.49 4.73 3h1rA1 SER 28 HB2 0.02 0.02 0.07 -0.04 3.95 4.02 3h1rA1 SER 28 HB3 0.02 -0.05 -0.24 -0.04 3.93 3.62 3h1rA1 GLU 29 H 0.06 0.30 0.40 -0.55 8.60 8.81 3h1rA1 GLU 29 HA 0.07 0.27 0.83 -0.75 4.29 4.70 3h1rA1 GLU 29 HB2 0.08 -0.01 0.04 -0.04 2.09 2.15 3h1rA1 GLU 29 HB3 0.08 0.06 0.32 -0.04 1.99 2.42 3h1rA1 GLU 29 HG2 0.07 -0.08 0.01 -0.04 2.34 2.30 3h1rA1 GLU 29 HG3 0.07 -0.01 0.06 -0.04 2.34 2.41 3h1rA1 GLY 30 H 0.08 0.35 0.42 -0.55 8.43 8.73 3h1rA1 GLY 30 HA2 -0.00 0.02 0.65 -0.51 4.01 4.17 3h1rA1 GLY 30 HA3 -0.02 0.11 0.48 -0.51 4.01 4.06 3h1rA1 GLU 31 H -0.11 0.56 0.44 -0.55 8.60 8.94 3h1rA1 GLU 31 HA -0.14 0.13 0.39 -0.75 4.29 3.93 3h1rA1 GLU 31 HB2 -0.35 0.17 0.34 -0.04 2.09 2.20 3h1rA1 GLU 31 HB3 -0.42 0.12 0.25 -0.04 1.99 1.91 3h1rA1 GLU 31 HG2 -0.10 -0.01 -0.12 -0.04 2.34 2.07 3h1rA1 GLU 31 HG3 -0.18 -0.02 -0.02 -0.04 2.34 2.08 3h1rA1 GLY 32 H 0.02 0.54 0.38 -0.55 8.43 8.83 3h1rA1 GLY 32 HA2 -0.02 -0.02 0.40 -0.51 4.01 3.87 3h1rA1 GLY 32 HA3 -0.17 0.22 0.70 -0.51 4.01 4.25 3h1rA1 LYS 33 H 0.18 0.60 0.26 -0.55 8.42 8.91 3h1rA1 LYS 33 HA 0.19 0.31 0.99 -0.75 4.32 5.06 3h1rA1 LYS 33 HB2 0.12 -0.14 0.28 -0.04 1.87 2.08 3h1rA1 LYS 33 HB3 0.13 0.05 0.20 -0.04 1.79 2.13 3h1rA1 LYS 33 HG2 0.09 0.22 -0.15 -0.04 1.46 1.58 3h1rA1 LYS 33 HG3 0.08 -0.10 -0.19 -0.04 1.46 1.21 3h1rA1 LYS 33 HD2 0.07 -0.05 0.04 -0.04 1.69 1.70 3h1rA1 LYS 33 HD3 0.07 0.05 0.05 -0.04 1.68 1.80 3h1rA1 LYS 33 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 3h1rA1 LYS 33 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 3h1rA1 PRO 34 HA -0.32 0.02 0.16 -0.51 4.44 3.78 3h1rA1 PRO 34 HB2 -1.01 0.01 -0.07 -0.04 2.28 1.17 3h1rA1 PRO 34 HB3 -0.74 0.16 0.03 -0.04 2.02 1.43 3h1rA1 PRO 34 HG2 -0.22 0.29 0.00 -0.04 2.03 2.06 3h1rA1 PRO 34 HG3 -0.83 -0.01 -0.07 -0.04 2.03 1.08 3h1rA1 PRO 34 HD2 0.11 0.15 0.06 -0.04 3.68 3.95 3h1rA1 PRO 34 HD3 0.28 0.14 -0.21 -0.04 3.65 3.82 3h1rA1 TYR 35 H 0.21 -0.02 -0.57 -0.55 8.29 7.37 3h1rA1 TYR 35 HA 0.04 0.26 0.91 -0.75 4.56 5.01 3h1rA1 TYR 35 HB2 0.02 -0.01 -0.05 -0.04 3.06 2.97 3h1rA1 TYR 35 HB3 0.02 0.01 0.09 -0.04 2.98 3.05 3h1rA1 TYR 35 HD2 0.00 -0.03 -0.09 -0.04 7.15 6.99 3h1rA1 TYR 35 HE2 -0.03 0.06 -0.32 -0.04 6.85 6.53 3h1rA1 GLU 36 H 0.16 0.30 0.20 -0.55 8.60 8.71 3h1rA1 GLU 36 HA 0.09 0.16 0.93 -0.75 4.29 4.72 3h1rA1 GLU 36 HB2 0.10 -0.03 0.21 -0.04 2.09 2.33 3h1rA1 GLU 36 HB3 0.07 -0.01 0.15 -0.04 1.99 2.16 3h1rA1 GLU 36 HG2 0.06 -0.00 0.07 -0.04 2.34 2.42 3h1rA1 GLU 36 HG3 0.08 -0.00 -0.03 -0.04 2.34 2.35 3h1rA1 GLY 37 H 0.10 0.29 -0.28 -0.55 8.43 7.99 3h1rA1 GLY 37 HA2 0.06 0.16 -0.03 -0.51 4.01 3.69 3h1rA1 GLY 37 HA3 0.03 0.11 0.60 -0.51 4.01 4.23 3h1rA1 THR 38 H 0.10 0.03 -0.03 -0.55 8.28 7.84 3h1rA1 THR 38 HA -0.07 0.51 1.29 -0.75 4.39 5.36 3h1rA1 THR 38 HB 0.13 -0.01 0.00 -0.04 4.32 4.40 3h1rA1 THR 38 HG23 0.09 0.03 -0.19 -0.04 1.22 1.11 3h1rA1 GLN 39 H -0.41 0.40 0.36 -0.55 8.47 8.27 3h1rA1 GLN 39 HA -0.20 0.14 0.73 -0.75 4.36 4.27 3h1rA1 GLN 39 HB2 -0.57 0.03 -0.11 -0.04 2.15 1.46 3h1rA1 GLN 39 HB3 -0.65 0.03 -0.33 -0.04 2.02 1.02 3h1rA1 GLN 39 HG2 -0.24 0.14 -0.06 -0.04 2.40 2.20 3h1rA1 GLN 39 HG3 -0.25 -0.08 -0.28 -0.04 2.39 1.74 3h1rA1 GLN 39 HE21 -0.09 0.01 -0.32 -0.04 6.97 6.53 3h1rA1 GLN 39 HE22 -0.34 0.01 -0.32 -0.04 7.69 7.00 3h1rA1 THR 40 H -0.15 0.68 0.43 -0.55 8.28 8.69 3h1rA1 THR 40 HA -0.01 0.32 1.11 -0.75 4.39 5.07 3h1rA1 THR 40 HB -0.01 -0.00 0.19 -0.04 4.32 4.46 3h1rA1 THR 40 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 3h1rA1 GLN 41 H -0.03 0.61 0.45 -0.55 8.47 8.96 3h1rA1 GLN 41 HA -0.02 0.19 0.99 -0.75 4.36 4.76 3h1rA1 GLN 41 HB2 -0.01 -0.03 0.01 -0.04 2.15 2.07 3h1rA1 GLN 41 HB3 -0.01 -0.01 -0.07 -0.04 2.02 1.89 3h1rA1 GLN 41 HG2 0.01 0.03 -0.07 -0.04 2.40 2.34 3h1rA1 GLN 41 HG3 -0.01 -0.01 -0.38 -0.04 2.39 1.95 3h1rA1 GLN 41 HE21 0.39 0.31 -0.15 -0.04 6.97 7.48 3h1rA1 GLN 41 HE22 0.16 -0.05 -0.27 -0.04 7.69 7.49 3h1rA1 ARG 42 H -0.02 0.65 0.38 -0.55 8.46 8.92 3h1rA1 ARG 42 HA -0.23 0.17 1.02 -0.75 4.34 4.55 3h1rA1 ARG 42 HB2 0.03 -0.04 0.24 -0.04 1.90 2.08 3h1rA1 ARG 42 HB3 0.04 0.01 0.04 -0.04 1.80 1.85 3h1rA1 ARG 42 HG2 0.00 0.03 -0.14 -0.04 1.67 1.52 3h1rA1 ARG 42 HG3 0.01 -0.03 -0.20 -0.04 1.67 1.40 3h1rA1 ARG 42 HD2 0.12 0.00 -0.05 -0.04 3.22 3.25 3h1rA1 ARG 42 HD3 0.07 -0.00 -0.08 -0.04 3.22 3.16 3h1rA1 ILE 43 H -0.45 0.66 0.38 -0.55 8.25 8.29 3h1rA1 ILE 43 HA -0.10 0.36 0.79 -0.75 4.18 4.48 3h1rA1 ILE 43 HB -0.37 -0.13 0.08 -0.04 1.89 1.43 3h1rA1 ILE 43 HG12 -0.36 -0.05 -0.30 -0.04 1.49 0.75 3h1rA1 ILE 43 HG13 -0.34 0.30 0.11 -0.04 1.21 1.24 3h1rA1 ILE 43 HG23 -0.51 -0.01 -0.20 -0.04 0.93 0.17 3h1rA1 ILE 43 HD13 -0.56 -0.02 -0.15 -0.04 0.88 0.11 3h1rA1 LYS 44 H 0.05 0.57 0.44 -0.55 8.42 8.92 3h1rA1 LYS 44 HA 0.01 0.28 1.29 -0.75 4.32 5.14 3h1rA1 LYS 44 HB2 0.10 -0.10 0.07 -0.04 1.87 1.91 3h1rA1 LYS 44 HB3 0.10 0.14 -0.02 -0.04 1.79 1.98 3h1rA1 LYS 44 HG2 0.27 -0.02 -0.04 -0.04 1.46 1.63 3h1rA1 LYS 44 HG3 0.14 -0.04 -0.18 -0.04 1.46 1.34 3h1rA1 LYS 44 HD2 0.10 -0.02 -0.03 -0.04 1.69 1.70 3h1rA1 LYS 44 HD3 0.09 0.03 -0.04 -0.04 1.68 1.72 3h1rA1 LYS 44 HE2 0.11 -0.02 -0.06 -0.04 2.99 2.98 3h1rA1 LYS 44 HE3 0.12 -0.01 -0.06 -0.04 2.99 3.00 3h1rA1 VAL 45 H 0.05 0.62 0.32 -0.55 8.24 8.68 3h1rA1 VAL 45 HA 0.20 0.05 0.80 -0.75 4.13 4.43 3h1rA1 VAL 45 HB 0.10 -0.06 0.15 -0.04 2.12 2.26 3h1rA1 VAL 45 HG13 0.23 -0.01 -0.01 -0.04 0.97 1.13 3h1rA1 VAL 45 HG23 0.14 -0.02 0.11 -0.04 0.95 1.13 3h1rA1 VAL 46 H 0.16 0.30 0.41 -0.55 8.24 8.56 3h1rA1 VAL 46 HA 0.11 0.18 0.86 -0.75 4.13 4.52 3h1rA1 VAL 46 HB 0.11 -0.03 0.12 -0.04 2.12 2.28 3h1rA1 VAL 46 HG13 0.14 0.01 -0.02 -0.04 0.97 1.05 3h1rA1 VAL 46 HG23 0.17 -0.01 -0.22 -0.04 0.95 0.85 3h1rA1 GLU 47 H 0.17 0.32 0.11 -0.55 8.60 8.65 3h1rA1 GLU 47 HA 0.13 0.07 0.69 -0.75 4.29 4.43 3h1rA1 GLU 47 HB2 0.13 0.16 -0.01 -0.04 2.09 2.34 3h1rA1 GLU 47 HB3 0.16 -0.08 -0.23 -0.04 1.99 1.80 3h1rA1 GLU 47 HG2 0.30 -0.07 -0.23 -0.04 2.34 2.30 3h1rA1 GLU 47 HG3 0.22 0.06 -0.24 -0.04 2.34 2.34 3h1rA1 GLY 48 H 0.15 0.16 0.18 -0.55 8.43 8.38 3h1rA1 GLY 48 HA2 0.16 0.05 0.39 -0.51 4.01 4.10 3h1rA1 GLY 48 HA3 0.21 0.25 1.00 -0.51 4.01 4.96 3h1rA1 GLY 49 H 0.14 -0.00 -0.00 -0.55 8.43 8.02 3h1rA1 GLY 49 HA2 0.07 0.16 0.32 -0.51 4.01 4.04 3h1rA1 GLY 49 HA3 0.07 -0.00 0.17 -0.51 4.01 3.74 3h1rA1 PRO 50 HA -0.03 0.03 0.37 -0.51 4.44 4.30 3h1rA1 PRO 50 HB2 -0.06 0.06 -0.06 -0.04 2.28 2.17 3h1rA1 PRO 50 HB3 -0.05 0.13 0.13 -0.04 2.02 2.18 3h1rA1 PRO 50 HG2 -0.02 0.00 0.07 -0.04 2.03 2.04 3h1rA1 PRO 50 HG3 -0.01 0.01 0.07 -0.04 2.03 2.05 3h1rA1 PRO 50 HD2 0.01 0.09 0.36 -0.04 3.68 4.10 3h1rA1 PRO 50 HD3 0.02 0.07 0.07 -0.04 3.65 3.77 3h1rA1 LEU 51 H -0.15 0.13 0.14 -0.55 8.37 7.94 3h1rA1 LEU 51 HA -0.28 0.33 0.65 -0.75 4.35 4.29 3h1rA1 LEU 51 HB2 -0.61 0.07 0.09 -0.04 1.64 1.15 3h1rA1 LEU 51 HB3 -1.34 -0.10 0.01 -0.04 1.64 0.17 3h1rA1 LEU 51 HG -0.17 -0.08 -0.00 -0.04 1.64 1.35 3h1rA1 LEU 51 HD13 -0.48 -0.03 -0.09 -0.04 0.93 0.30 3h1rA1 LEU 51 HD23 -0.19 0.10 -0.09 -0.04 0.89 0.67 3h1rA1 PRO 52 HA -0.13 0.11 0.46 -0.51 4.44 4.37 3h1rA1 PRO 52 HB2 -0.05 0.01 0.10 -0.04 2.28 2.30 3h1rA1 PRO 52 HB3 -0.17 0.02 0.11 -0.04 2.02 1.95 3h1rA1 PRO 52 HG2 0.08 -0.03 -0.03 -0.04 2.03 2.01 3h1rA1 PRO 52 HG3 -0.38 0.03 0.07 -0.04 2.03 1.71 3h1rA1 PRO 52 HD2 -0.43 0.03 0.22 -0.04 3.68 3.45 3h1rA1 PRO 52 HD3 -0.91 0.28 0.25 -0.04 3.65 3.23 3h1rA1 PHE 53 H -0.53 0.00 -0.55 -0.55 8.34 6.71 3h1rA1 PHE 53 HA -0.14 0.34 0.77 -0.75 4.62 4.83 3h1rA1 PHE 53 HB2 -0.28 -0.12 -0.05 -0.04 3.15 2.66 3h1rA1 PHE 53 HB3 -0.21 0.02 -0.19 -0.04 3.06 2.65 3h1rA1 PHE 53 HD2 -0.21 0.08 -0.21 -0.04 7.28 6.90 3h1rA1 PHE 53 HE2 -0.23 0.02 -0.13 -0.04 7.38 7.00 3h1rA1 PHE 53 HZ -1.05 0.01 -0.15 -0.04 7.32 6.08 3h1rA1 ALA 54 H 0.02 0.26 0.19 -0.55 8.40 8.32 3h1rA1 ALA 54 HA -0.04 0.13 0.45 -0.75 4.34 4.12 3h1rA1 ALA 54 HB3 -0.04 -0.02 0.14 -0.04 1.41 1.44 3h1rA1 PHE 55 H 0.10 0.23 0.15 -0.55 8.34 8.27 3h1rA1 PHE 55 HA -0.06 0.12 0.40 -0.75 4.62 4.33 3h1rA1 PHE 55 HB2 -0.14 0.16 0.11 -0.04 3.15 3.24 3h1rA1 PHE 55 HB3 -0.06 -0.03 0.05 -0.04 3.06 2.97 3h1rA1 PHE 55 HD2 -0.06 0.01 -0.15 -0.04 7.28 7.04 3h1rA1 PHE 55 HE2 -0.03 0.01 -0.15 -0.04 7.38 7.17 3h1rA1 PHE 55 HZ -0.33 0.01 -0.17 -0.04 7.32 6.79 3h1rA1 ASP 56 H 0.08 0.12 -0.38 -0.55 8.40 7.67 3h1rA1 ASP 56 HA 0.27 0.11 0.32 -0.75 4.63 4.57 3h1rA1 ASP 56 HB2 -0.14 0.02 -0.12 -0.04 2.71 2.43 3h1rA1 ASP 56 HB3 -0.44 0.05 -0.11 -0.04 2.70 2.16 3h1rA1 ILE 57 H 0.08 0.33 -0.43 -0.55 8.25 7.68 3h1rA1 ILE 57 HA 0.60 0.17 0.65 -0.75 4.18 4.84 3h1rA1 ILE 57 HB 0.19 0.01 -0.02 -0.04 1.89 2.03 3h1rA1 ILE 57 HG12 0.03 0.23 -0.05 -0.04 1.49 1.65 3h1rA1 ILE 57 HG13 0.01 0.03 -0.31 -0.04 1.21 0.90 3h1rA1 ILE 57 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.71 3h1rA1 ILE 57 HD13 -0.80 -0.02 -0.14 -0.04 0.88 -0.11 3h1rA1 LEU 58 H -0.00 0.41 -0.48 -0.55 8.37 7.75 3h1rA1 LEU 58 HA 0.07 0.15 0.36 -0.75 4.35 4.17 3h1rA1 LEU 58 HB2 -0.61 0.19 -0.09 -0.04 1.64 1.09 3h1rA1 LEU 58 HB3 0.00 -0.02 -0.09 -0.04 1.64 1.50 3h1rA1 LEU 58 HG 0.00 -0.08 -0.21 -0.04 1.64 1.31 3h1rA1 LEU 58 HD13 -0.37 0.02 -0.14 -0.04 0.93 0.39 3h1rA1 LEU 58 HD23 0.15 0.01 -0.24 -0.04 0.89 0.77 3h1rA1 ALA 59 H 0.26 0.17 -0.40 -0.55 8.40 7.88 3h1rA1 ALA 59 HA 0.30 0.08 0.13 -0.75 4.34 4.10 3h1rA1 ALA 59 HB3 0.42 0.03 -0.06 -0.04 1.41 1.76 3h1rA1 THR 60 H 0.05 0.16 -0.52 -0.55 8.28 7.42 3h1rA1 THR 60 HA -0.09 0.18 0.44 -0.75 4.39 4.17 3h1rA1 THR 60 HB -0.17 0.03 -0.04 -0.04 4.32 4.10 3h1rA1 THR 60 HG23 -0.57 -0.00 -0.18 -0.04 1.22 0.43 3h1rA1 SER 61 H 0.11 0.45 -0.66 -0.55 8.46 7.81 3h1rA1 SER 61 HA 0.24 0.21 0.73 -0.75 4.49 4.92 3h1rA1 SER 61 HB2 -0.11 0.08 -0.14 -0.04 3.95 3.73 3h1rA1 SER 61 HB3 0.09 -0.03 -0.10 -0.04 3.93 3.84 3h1rA1 PHE 62 H 0.31 0.24 -0.37 -0.55 8.34 7.97 3h1rA1 PHE 62 HA 0.14 0.13 0.21 -0.75 4.62 4.34 3h1rA1 PHE 62 HB2 0.10 0.10 -0.06 -0.04 3.15 3.25 3h1rA1 PHE 62 HB3 0.11 -0.02 -0.11 -0.04 3.06 3.01 3h1rA1 PHE 62 HD2 0.10 0.06 -0.19 -0.04 7.28 7.21 3h1rA1 PHE 62 HE2 0.03 -0.04 -0.28 -0.04 7.38 7.05 3h1rA1 PHE 62 HZ 0.17 -0.03 -0.22 -0.04 7.32 7.20 3h1rA1 SER 66 HA -0.05 -0.03 0.33 -0.75 4.49 3.98 3h1rA1 SER 66 HB2 0.05 0.07 -1.34 -0.04 3.95 2.69 3h1rA1 SER 66 HB3 0.02 -0.02 -0.21 -0.04 3.93 3.68 3h1rA1 HIS 67 H 0.29 0.16 -0.07 -0.55 8.41 8.24 3h1rA1 HIS 67 HA -0.33 0.16 -0.35 -0.75 4.63 3.36 3h1rA1 HIS 67 HB2 -0.51 0.01 -0.11 -0.04 3.26 2.61 3h1rA1 HIS 67 HB3 -2.32 -0.02 -0.05 -0.04 3.20 0.77 3h1rA1 HIS 67 HD2 -0.68 -0.02 -0.22 -0.04 6.97 6.00 3h1rA1 HIS 67 HE1 -0.73 0.02 -0.20 -0.04 7.75 6.79 3h1rA1 THR 68 H 0.33 0.07 -0.59 -0.55 8.28 7.54 3h1rA1 THR 68 HA 0.18 0.11 0.62 -0.75 4.39 4.54 3h1rA1 THR 68 HB -0.19 0.03 -0.17 -0.04 4.32 3.94 3h1rA1 THR 68 HG23 -0.30 0.00 -0.05 -0.04 1.22 0.84 3h1rA1 PHE 69 H 0.16 0.44 -0.34 -0.55 8.34 8.05 3h1rA1 PHE 69 HA -0.07 0.19 0.55 -0.75 4.62 4.53 3h1rA1 PHE 69 HB2 -0.05 0.12 -0.15 -0.04 3.15 3.04 3h1rA1 PHE 69 HB3 -0.05 -0.06 -0.28 -0.04 3.06 2.63 3h1rA1 PHE 69 HD2 0.03 -0.03 -0.36 -0.04 7.28 6.88 3h1rA1 PHE 69 HE2 0.07 0.01 -0.30 -0.04 7.38 7.12 3h1rA1 PHE 69 HZ -0.00 0.03 -0.32 -0.04 7.32 6.99 3h1rA1 ILE 70 H -0.02 0.25 -0.50 -0.55 8.25 7.42 3h1rA1 ILE 70 HA -0.03 0.14 0.80 -0.75 4.18 4.33 3h1rA1 ILE 70 HB 0.10 0.02 -0.07 -0.04 1.89 1.90 3h1rA1 ILE 70 HG12 -0.26 -0.04 -0.24 -0.04 1.49 0.91 3h1rA1 ILE 70 HG13 -0.16 0.00 -0.42 -0.04 1.21 0.60 3h1rA1 ILE 70 HG23 0.24 -0.03 -0.47 -0.04 0.93 0.63 3h1rA1 ILE 70 HD13 -0.44 0.02 -0.21 -0.04 0.88 0.22 3h1rA1 ASN 71 H 0.01 0.52 0.20 -0.55 8.53 8.72 3h1rA1 ASN 71 HA 0.11 0.10 0.67 -0.75 4.76 4.89 3h1rA1 ASN 71 HB2 0.04 0.02 -0.37 -0.04 2.88 2.53 3h1rA1 ASN 71 HB3 -0.00 0.07 0.35 -0.04 2.79 3.17 3h1rA1 ASN 71 HD21 0.03 -0.10 -0.05 -0.04 7.03 6.88 3h1rA1 ASN 71 HD22 0.03 0.13 -0.09 -0.04 7.74 7.78 3h1rA1 HIS 72 H 0.23 0.20 0.18 -0.55 8.41 8.48 3h1rA1 HIS 72 HA 0.00 0.06 0.67 -0.75 4.63 4.60 3h1rA1 HIS 72 HB2 0.06 -0.01 0.13 -0.04 3.26 3.40 3h1rA1 HIS 72 HB3 -0.00 0.11 -0.07 -0.04 3.20 3.20 3h1rA1 HIS 72 HD2 -0.13 0.21 -0.28 -0.04 6.97 6.73 3h1rA1 HIS 72 HE1 0.42 -0.03 -0.19 -0.04 7.75 7.90 3h1rA1 THR 73 H -0.09 0.47 0.38 -0.55 8.28 8.48 3h1rA1 THR 73 HA 0.02 0.03 0.44 -0.75 4.39 4.12 3h1rA1 THR 73 HB -0.01 -0.10 0.14 -0.04 4.32 4.31 3h1rA1 THR 73 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 3h1rA1 GLN 74 H 0.02 0.11 0.20 -0.55 8.47 8.25 3h1rA1 GLN 74 HA 0.04 0.02 0.37 -0.75 4.36 4.03 3h1rA1 GLN 74 HB2 -0.05 0.18 0.10 -0.04 2.15 2.33 3h1rA1 GLN 74 HB3 0.14 0.00 0.17 -0.04 2.02 2.29 3h1rA1 GLN 74 HG2 0.05 0.01 -0.01 -0.04 2.40 2.40 3h1rA1 GLN 74 HG3 -0.01 -0.03 -0.40 -0.04 2.39 1.91 3h1rA1 GLN 74 HE21 0.14 0.02 0.01 -0.04 6.97 7.11 3h1rA1 GLN 74 HE22 0.04 0.03 0.01 -0.04 7.69 7.73 3h1rA1 GLY 75 H 0.03 0.11 -0.06 -0.55 8.43 7.96 3h1rA1 GLY 75 HA2 0.03 0.02 0.22 -0.51 4.01 3.77 3h1rA1 GLY 75 HA3 0.04 -0.01 0.22 -0.51 4.01 3.75 3h1rA1 ILE 76 H -0.04 0.16 -1.05 -0.55 8.25 6.76 3h1rA1 ILE 76 HA -0.09 -0.01 0.51 -0.75 4.18 3.84 3h1rA1 ILE 76 HB -0.13 -0.04 -0.09 -0.04 1.89 1.58 3h1rA1 ILE 76 HG12 -0.55 -0.04 0.02 -0.04 1.49 0.88 3h1rA1 ILE 76 HG13 -0.23 0.50 0.12 -0.04 1.21 1.56 3h1rA1 ILE 76 HG23 -0.76 -0.01 -0.12 -0.04 0.93 0.01 3h1rA1 ILE 76 HD13 -0.63 -0.08 -0.23 -0.04 0.88 -0.10 3h1rA1 PRO 77 HA -0.03 0.03 0.31 -0.51 4.44 4.23 3h1rA1 PRO 77 HB2 -0.06 -0.03 -0.28 -0.04 2.28 1.86 3h1rA1 PRO 77 HB3 -0.03 0.02 -0.05 -0.04 2.02 1.91 3h1rA1 PRO 77 HG2 -0.02 0.13 -0.12 -0.04 2.03 1.98 3h1rA1 PRO 77 HG3 -0.01 0.05 0.06 -0.04 2.03 2.08 3h1rA1 PRO 77 HD2 -0.11 -0.08 0.19 -0.04 3.68 3.64 3h1rA1 PRO 77 HD3 -0.01 0.23 0.33 -0.04 3.65 4.15 3h1rA1 ASP 78 H -0.08 0.14 0.01 -0.55 8.40 7.93 3h1rA1 ASP 78 HA -0.32 0.30 0.88 -0.75 4.63 4.73 3h1rA1 ASP 78 HB2 -0.23 0.16 0.01 -0.04 2.71 2.61 3h1rA1 ASP 78 HB3 -0.09 -0.02 0.18 -0.04 2.70 2.73 3h1rA1 PHE 79 H -0.16 0.34 -0.16 -0.55 8.34 7.80 3h1rA1 PHE 79 HA -0.33 0.11 0.18 -0.75 4.62 3.82 3h1rA1 PHE 79 HB2 -0.55 0.05 0.01 -0.04 3.15 2.62 3h1rA1 PHE 79 HB3 -1.59 -0.02 -0.11 -0.04 3.06 1.30 3h1rA1 PHE 79 HD2 -0.93 0.02 -0.20 -0.04 7.28 6.13 3h1rA1 PHE 79 HE2 -0.15 0.01 -0.20 -0.04 7.38 6.99 3h1rA1 PHE 79 HZ -0.08 -0.06 -0.09 -0.04 7.32 7.05 3h1rA1 TRP 80 H -0.04 -0.07 -0.88 -0.55 7.97 6.43 3h1rA1 TRP 80 HA -0.24 0.16 0.56 -0.75 4.62 4.34 3h1rA1 TRP 80 HB2 -0.06 0.04 0.03 -0.04 3.23 3.20 3h1rA1 TRP 80 HB3 0.05 -0.06 -0.22 -0.04 3.23 2.96 3h1rA1 TRP 80 HD1 -1.88 -0.02 -0.24 -0.04 7.22 5.05 3h1rA1 TRP 80 HE1 -0.78 -0.02 -0.20 -0.04 10.20 9.16 3h1rA1 TRP 80 HE3 -0.06 0.01 -0.11 -0.04 7.59 7.39 3h1rA1 TRP 80 HZ2 -1.50 -0.02 -0.20 -0.04 7.44 5.68 3h1rA1 TRP 80 HZ3 0.33 0.02 -0.17 -0.04 7.13 7.27 3h1rA1 TRP 80 HH2 -0.23 -0.01 -0.19 -0.04 7.19 6.72 3h1rA1 LYS 81 H 0.14 0.13 0.13 -0.55 8.42 8.26 3h1rA1 LYS 81 HA 0.31 0.06 0.55 -0.75 4.32 4.48 3h1rA1 LYS 81 HB2 0.01 -0.01 0.14 -0.04 1.87 1.97 3h1rA1 LYS 81 HB3 0.05 0.01 0.09 -0.04 1.79 1.90 3h1rA1 LYS 81 HG2 -0.20 -0.03 0.05 -0.04 1.46 1.24 3h1rA1 LYS 81 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.43 3h1rA1 LYS 81 HD2 -0.13 -0.03 0.06 -0.04 1.69 1.55 3h1rA1 LYS 81 HD3 -0.18 -0.04 0.00 -0.04 1.68 1.42 3h1rA1 LYS 81 HE2 -1.32 -0.19 -0.20 -0.04 2.99 1.24 3h1rA1 LYS 81 HE3 -0.48 0.15 0.08 -0.04 2.99 2.69 3h1rA1 GLN 82 H -0.04 0.36 -0.50 -0.55 8.47 7.75 3h1rA1 GLN 82 HA 0.01 0.09 0.46 -0.75 4.36 4.17 3h1rA1 GLN 82 HB2 -0.23 0.08 -0.16 -0.04 2.15 1.79 3h1rA1 GLN 82 HB3 -0.11 0.08 -0.04 -0.04 2.02 1.91 3h1rA1 GLN 82 HG2 -0.04 0.00 -0.06 -0.04 2.40 2.26 3h1rA1 GLN 82 HG3 -0.09 -0.02 -0.24 -0.04 2.39 1.99 3h1rA1 GLN 82 HE21 -0.05 0.17 -0.12 -0.04 6.97 6.93 3h1rA1 GLN 82 HE22 -0.07 -0.36 -0.21 -0.04 7.69 7.00 3h1rA1 SER 83 H -0.14 0.21 -0.30 -0.55 8.46 7.68 3h1rA1 SER 83 HA -0.21 0.02 0.27 -0.75 4.49 3.82 3h1rA1 SER 83 HB2 -0.16 0.12 0.09 -0.04 3.95 3.96 3h1rA1 SER 83 HB3 -0.38 -0.07 -0.15 -0.04 3.93 3.28 3h1rA1 PHE 84 H 0.26 0.23 -0.57 -0.55 8.34 7.71 3h1rA1 PHE 84 HA 0.03 -0.15 0.45 -0.75 4.62 4.19 3h1rA1 PHE 84 HB2 0.03 0.10 -0.03 -0.04 3.15 3.22 3h1rA1 PHE 84 HB3 0.03 -0.03 -0.00 -0.04 3.06 3.01 3h1rA1 PHE 84 HD2 0.06 0.11 -0.09 -0.04 7.28 7.32 3h1rA1 PHE 84 HE2 0.19 0.01 -0.23 -0.04 7.38 7.31 3h1rA1 PHE 84 HZ 0.12 -0.08 -0.18 -0.04 7.32 7.14 3h1rA1 PRO 85 HA 0.27 0.01 0.31 -0.51 4.44 4.52 3h1rA1 PRO 85 HB2 0.07 0.05 0.00 -0.04 2.28 2.36 3h1rA1 PRO 85 HB3 0.08 0.00 0.11 -0.04 2.02 2.16 3h1rA1 PRO 85 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 3h1rA1 PRO 85 HG3 0.04 0.01 0.10 -0.04 2.03 2.14 3h1rA1 PRO 85 HD2 0.03 0.12 -0.00 -0.04 3.68 3.79 3h1rA1 PRO 85 HD3 0.06 0.12 0.45 -0.04 3.65 4.24 3h1rA1 GLU 86 H 0.01 0.21 0.09 -0.55 8.60 8.36 3h1rA1 GLU 86 HA -0.02 -0.04 0.47 -0.75 4.29 3.95 3h1rA1 GLU 86 HB2 -0.07 0.22 0.11 -0.04 2.09 2.30 3h1rA1 GLU 86 HB3 -0.06 0.19 -0.16 -0.04 1.99 1.91 3h1rA1 GLU 86 HG2 -0.03 -0.05 0.24 -0.04 2.34 2.46 3h1rA1 GLU 86 HG3 -0.02 -0.07 0.18 -0.04 2.34 2.39 3h1rA1 GLY 87 H -0.39 0.33 -0.40 -0.55 8.43 7.43 3h1rA1 GLY 87 HA2 -1.50 -0.08 0.03 -0.51 4.01 1.95 3h1rA1 GLY 87 HA3 -0.32 0.21 0.71 -0.51 4.01 4.10 3h1rA1 PHE 88 H -0.34 0.75 0.36 -0.55 8.34 8.55 3h1rA1 PHE 88 HA -0.02 0.05 0.66 -0.75 4.62 4.56 3h1rA1 PHE 88 HB2 0.21 0.08 0.04 -0.04 3.15 3.44 3h1rA1 PHE 88 HB3 -0.09 0.13 -0.24 -0.04 3.06 2.82 3h1rA1 PHE 88 HD2 0.14 0.08 -0.47 -0.04 7.28 6.99 3h1rA1 PHE 88 HE2 0.59 0.00 -0.25 -0.04 7.38 7.68 3h1rA1 PHE 88 HZ 0.33 -0.22 -0.25 -0.04 7.32 7.14 3h1rA1 THR 89 H 0.38 0.48 0.30 -0.55 8.28 8.89 3h1rA1 THR 89 HA 0.08 0.10 0.91 -0.75 4.39 4.72 3h1rA1 THR 89 HB -0.01 0.21 0.23 -0.04 4.32 4.72 3h1rA1 THR 89 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 3h1rA1 TRP 90 H -0.17 0.27 0.22 -0.55 7.97 7.73 3h1rA1 TRP 90 HA -0.02 0.36 0.86 -0.75 4.62 5.07 3h1rA1 TRP 90 HB2 -0.26 -0.03 -0.01 -0.04 3.23 2.90 3h1rA1 TRP 90 HB3 0.38 0.02 -0.07 -0.04 3.23 3.51 3h1rA1 TRP 90 HD1 0.55 -0.03 -0.23 -0.04 7.22 7.47 3h1rA1 TRP 90 HE1 0.11 0.07 -0.25 -0.04 10.20 10.09 3h1rA1 TRP 90 HE3 -0.08 0.04 -0.63 -0.04 7.59 6.87 3h1rA1 TRP 90 HZ2 -0.05 0.19 -0.16 -0.04 7.44 7.38 3h1rA1 TRP 90 HZ3 -0.10 -0.05 -0.24 -0.04 7.13 6.71 3h1rA1 TRP 90 HH2 -0.09 -0.05 -0.20 -0.04 7.19 6.80 3h1rA1 GLU 91 H 0.14 0.37 0.29 -0.55 8.60 8.86 3h1rA1 GLU 91 HA 0.12 0.21 1.02 -0.75 4.29 4.88 3h1rA1 GLU 91 HB2 -0.02 0.03 0.03 -0.04 2.09 2.09 3h1rA1 GLU 91 HB3 0.02 0.01 0.13 -0.04 1.99 2.10 3h1rA1 GLU 91 HG2 -0.00 -0.02 -0.08 -0.04 2.34 2.20 3h1rA1 GLU 91 HG3 0.00 0.07 0.09 -0.04 2.34 2.46 3h1rA1 ARG 92 H 0.16 0.67 0.46 -0.55 8.46 9.20 3h1rA1 ARG 92 HA -0.02 0.41 1.16 -0.75 4.34 5.14 3h1rA1 ARG 92 HB2 0.05 -0.05 -0.16 -0.04 1.90 1.70 3h1rA1 ARG 92 HB3 0.13 -0.08 0.00 -0.04 1.80 1.81 3h1rA1 ARG 92 HG2 -0.25 -0.03 -0.16 -0.04 1.67 1.19 3h1rA1 ARG 92 HG3 -0.21 0.05 -0.13 -0.04 1.67 1.34 3h1rA1 ARG 92 HD2 -0.42 -0.01 -0.20 -0.04 3.22 2.55 3h1rA1 ARG 92 HD3 -1.08 -0.02 -0.18 -0.04 3.22 1.90 3h1rA1 VAL 93 H -0.10 0.35 0.30 -0.55 8.24 8.24 3h1rA1 VAL 93 HA -0.06 0.19 0.51 -0.75 4.13 4.01 3h1rA1 VAL 93 HB -0.02 0.17 0.27 -0.04 2.12 2.49 3h1rA1 VAL 93 HG13 -0.03 -0.01 0.02 -0.04 0.97 0.91 3h1rA1 VAL 93 HG23 -0.03 -0.02 -0.08 -0.04 0.95 0.78 3h1rA1 THR 94 H -0.09 0.82 0.36 -0.55 8.28 8.81 3h1rA1 THR 94 HA -0.17 0.61 1.20 -0.75 4.39 5.27 3h1rA1 THR 94 HB -0.07 -0.15 0.07 -0.04 4.32 4.13 3h1rA1 THR 94 HG23 -0.37 -0.02 -0.11 -0.04 1.22 0.68 3h1rA1 THR 95 H -0.05 0.34 0.26 -0.55 8.28 8.28 3h1rA1 THR 95 HA 0.01 0.25 1.05 -0.75 4.39 4.95 3h1rA1 THR 95 HB -0.00 -0.12 0.20 -0.04 4.32 4.36 3h1rA1 THR 95 HG23 0.00 0.06 -0.07 -0.04 1.22 1.17 3h1rA1 TYR 96 H 0.23 0.91 0.27 -0.55 8.29 9.15 3h1rA1 TYR 96 HA 0.09 0.20 0.96 -0.75 4.56 5.06 3h1rA1 TYR 96 HB2 -0.06 -0.02 0.16 -0.04 3.06 3.09 3h1rA1 TYR 96 HB3 0.07 -0.10 0.10 -0.04 2.98 3.01 3h1rA1 TYR 96 HD2 0.10 0.10 -0.15 -0.04 7.15 7.16 3h1rA1 TYR 96 HE2 0.29 0.01 -0.15 -0.04 6.85 6.97 3h1rA1 GLU 97 H 0.16 0.49 0.26 -0.55 8.60 8.95 3h1rA1 GLU 97 HA 0.05 0.17 0.49 -0.75 4.29 4.25 3h1rA1 GLU 97 HB2 0.08 -0.08 0.20 -0.04 2.09 2.24 3h1rA1 GLU 97 HB3 0.05 0.03 0.23 -0.04 1.99 2.25 3h1rA1 GLU 97 HG2 0.03 0.05 -0.09 -0.04 2.34 2.29 3h1rA1 GLU 97 HG3 0.05 0.02 -0.13 -0.04 2.34 2.23 3h1rA1 ASP 98 H 0.12 -0.05 -0.57 -0.55 8.40 7.36 3h1rA1 ASP 98 HA 0.03 0.27 0.54 -0.75 4.63 4.71 3h1rA1 ASP 98 HB2 0.03 0.02 0.25 -0.04 2.71 2.97 3h1rA1 ASP 98 HB3 0.06 0.05 0.05 -0.04 2.70 2.82 3h1rA1 GLY 99 H 0.01 0.44 -0.02 -0.55 8.43 8.32 3h1rA1 GLY 99 HA2 -0.04 0.02 0.31 -0.51 4.01 3.79 3h1rA1 GLY 99 HA3 -0.06 0.18 0.61 -0.51 4.01 4.24 3h1rA1 GLY 100 H -0.23 -0.04 -0.18 -0.55 8.43 7.43 3h1rA1 GLY 100 HA2 -0.93 0.18 0.24 -0.51 4.01 3.00 3h1rA1 GLY 100 HA3 -1.47 -0.12 0.24 -0.51 4.01 2.15 3h1rA1 VAL 101 H -0.40 0.53 0.38 -0.55 8.24 8.20 3h1rA1 VAL 101 HA -0.02 0.33 1.14 -0.75 4.13 4.82 3h1rA1 VAL 101 HB -0.07 -0.06 0.22 -0.04 2.12 2.17 3h1rA1 VAL 101 HG13 -0.02 -0.02 -0.04 -0.04 0.97 0.85 3h1rA1 VAL 101 HG23 -0.07 0.06 -0.04 -0.04 0.95 0.86 3h1rA1 LEU 102 H 0.08 0.76 0.35 -0.55 8.37 9.02 3h1rA1 LEU 102 HA 0.11 0.23 0.99 -0.75 4.35 4.92 3h1rA1 LEU 102 HB2 0.37 -0.06 -0.03 -0.04 1.64 1.88 3h1rA1 LEU 102 HB3 0.10 -0.03 0.07 -0.04 1.64 1.73 3h1rA1 LEU 102 HG 0.09 0.01 -0.17 -0.04 1.64 1.54 3h1rA1 LEU 102 HD13 0.14 -0.03 -0.13 -0.04 0.93 0.87 3h1rA1 LEU 102 HD23 0.10 0.02 -0.18 -0.04 0.89 0.78 3h1rA1 THR 103 H 0.03 0.68 0.33 -0.55 8.28 8.77 3h1rA1 THR 103 HA -0.01 0.20 0.99 -0.75 4.39 4.82 3h1rA1 THR 103 HB -0.01 0.10 0.15 -0.04 4.32 4.52 3h1rA1 THR 103 HG23 -0.00 0.03 0.02 -0.04 1.22 1.23 3h1rA1 ALA 104 H 0.05 0.33 0.20 -0.55 8.40 8.44 3h1rA1 ALA 104 HA -0.02 0.36 1.11 -0.75 4.34 5.04 3h1rA1 ALA 104 HB3 0.21 -0.02 -0.18 -0.04 1.41 1.38 3h1rA1 THR 105 H -0.18 0.49 0.32 -0.55 8.28 8.36 3h1rA1 THR 105 HA -0.24 0.17 1.20 -0.75 4.39 4.77 3h1rA1 THR 105 HB -0.13 0.05 0.16 -0.04 4.32 4.35 3h1rA1 THR 105 HG23 -0.06 0.01 -0.12 -0.04 1.22 1.01 3h1rA1 GLN 106 H -0.63 0.93 0.52 -0.55 8.47 8.75 3h1rA1 GLN 106 HA -0.56 0.27 1.01 -0.75 4.36 4.33 3h1rA1 GLN 106 HB2 -2.98 -0.04 -0.13 -0.04 2.15 -1.05 3h1rA1 GLN 106 HB3 -2.04 -0.17 0.06 -0.04 2.02 -0.18 3h1rA1 GLN 106 HG2 -0.51 0.03 -0.09 -0.04 2.40 1.79 3h1rA1 GLN 106 HG3 -0.56 0.05 -0.18 -0.04 2.39 1.67 3h1rA1 GLN 106 HE21 -0.24 -0.03 -0.26 -0.04 6.97 6.40 3h1rA1 GLN 106 HE22 -0.37 0.06 -0.21 -0.04 7.69 7.13 3h1rA1 ASP 107 H -0.25 0.34 0.30 -0.55 8.40 8.25 3h1rA1 ASP 107 HA -0.11 0.15 0.95 -0.75 4.63 4.87 3h1rA1 ASP 107 HB2 -0.09 0.02 -0.03 -0.04 2.71 2.56 3h1rA1 ASP 107 HB3 -0.07 -0.05 0.23 -0.04 2.70 2.77 3h1rA1 THR 108 H -0.21 0.99 0.49 -0.55 8.28 9.00 3h1rA1 THR 108 HA 0.15 0.37 1.14 -0.75 4.39 5.30 3h1rA1 THR 108 HB -1.37 -0.02 0.06 -0.04 4.32 2.95 3h1rA1 THR 108 HG23 0.40 -0.01 -0.06 -0.04 1.22 1.52 3h1rA1 SER 109 H 0.11 0.30 0.36 -0.55 8.46 8.69 3h1rA1 SER 109 HA 0.05 0.22 0.78 -0.75 4.49 4.78 3h1rA1 SER 109 HB2 0.02 0.07 0.08 -0.04 3.95 4.08 3h1rA1 SER 109 HB3 0.00 0.02 -0.28 -0.04 3.93 3.63 3h1rA1 LEU 110 H 0.14 0.38 0.17 -0.55 8.37 8.50 3h1rA1 LEU 110 HA 0.06 0.18 1.04 -0.75 4.35 4.88 3h1rA1 LEU 110 HB2 0.31 -0.02 -0.01 -0.04 1.64 1.88 3h1rA1 LEU 110 HB3 0.16 0.07 0.20 -0.04 1.64 2.03 3h1rA1 LEU 110 HG 0.02 -0.15 -0.13 -0.04 1.64 1.34 3h1rA1 LEU 110 HD13 -0.12 0.06 -0.12 -0.04 0.93 0.71 3h1rA1 LEU 110 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 3h1rA1 GLN 111 H 0.01 0.54 0.16 -0.55 8.47 8.63 3h1rA1 GLN 111 HA 0.02 0.10 0.83 -0.75 4.36 4.55 3h1rA1 GLN 111 HB2 0.01 0.06 -0.22 -0.04 2.15 1.96 3h1rA1 GLN 111 HB3 0.00 0.01 0.06 -0.04 2.02 2.06 3h1rA1 GLN 111 HG2 0.00 -0.00 -0.03 -0.04 2.40 2.33 3h1rA1 GLN 111 HG3 -0.00 -0.02 -0.07 -0.04 2.39 2.26 3h1rA1 GLN 111 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 3h1rA1 GLN 111 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 3h1rA1 ASP 112 H 0.01 0.17 0.12 -0.55 8.40 8.14 3h1rA1 ASP 112 HA 0.00 0.05 0.34 -0.75 4.63 4.26 3h1rA1 ASP 112 HB2 -0.01 -0.04 -0.35 -0.04 2.71 2.28 3h1rA1 ASP 112 HB3 -0.01 0.14 0.37 -0.04 2.70 3.16 3h1rA1 GLY 113 H -0.00 0.09 -0.01 -0.55 8.43 7.97 3h1rA1 GLY 113 HA2 -0.00 0.07 0.35 -0.51 4.01 3.92 3h1rA1 GLY 113 HA3 0.01 0.11 0.50 -0.51 4.01 4.11 3h1rA1 CYS 114 H -0.00 0.09 -0.86 -0.55 8.50 7.18 3h1rA1 CYS 114 HA 0.05 0.04 0.59 -0.75 4.58 4.50 3h1rA1 CYS 114 HB2 -0.02 0.06 -0.06 -0.04 2.97 2.92 3h1rA1 CYS 114 HB3 -0.01 0.10 -0.07 -0.04 2.97 2.94 3h1rA1 LEU 115 H -0.01 0.52 0.22 -0.55 8.37 8.56 3h1rA1 LEU 115 HA -0.04 0.19 1.02 -0.75 4.35 4.77 3h1rA1 LEU 115 HB2 -0.07 0.04 0.21 -0.04 1.64 1.78 3h1rA1 LEU 115 HB3 -0.07 -0.03 0.00 -0.04 1.64 1.50 3h1rA1 LEU 115 HG -0.09 -0.01 -0.13 -0.04 1.64 1.37 3h1rA1 LEU 115 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 3h1rA1 LEU 115 HD23 -0.21 -0.00 -0.09 -0.04 0.89 0.55 3h1rA1 ILE 116 H -0.03 0.62 0.41 -0.55 8.25 8.69 3h1rA1 ILE 116 HA -0.18 0.25 1.24 -0.75 4.18 4.74 3h1rA1 ILE 116 HB 0.01 -0.03 0.05 -0.04 1.89 1.87 3h1rA1 ILE 116 HG12 -0.04 -0.15 -0.49 -0.04 1.49 0.77 3h1rA1 ILE 116 HG13 -0.00 -0.02 -0.12 -0.04 1.21 1.03 3h1rA1 ILE 116 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 3h1rA1 ILE 116 HD13 -0.02 0.02 -0.10 -0.04 0.88 0.74 3h1rA1 TYR 117 H 0.01 0.56 0.46 -0.55 8.29 8.77 3h1rA1 TYR 117 HA -0.00 0.42 1.21 -0.75 4.56 5.43 3h1rA1 TYR 117 HB2 0.08 -0.11 0.16 -0.04 3.06 3.15 3h1rA1 TYR 117 HB3 0.04 0.04 -0.05 -0.04 2.98 2.96 3h1rA1 TYR 117 HD2 0.09 0.16 -0.23 -0.04 7.15 7.13 3h1rA1 TYR 117 HE2 0.14 -0.01 -0.15 -0.04 6.85 6.79 3h1rA1 ASN 118 H 0.05 0.55 0.41 -0.55 8.53 8.99 3h1rA1 ASN 118 HA 0.09 0.26 1.07 -0.75 4.76 5.41 3h1rA1 ASN 118 HB2 0.05 -0.01 0.01 -0.04 2.88 2.89 3h1rA1 ASN 118 HB3 -0.01 -0.02 0.20 -0.04 2.79 2.92 3h1rA1 ASN 118 HD21 0.12 -0.03 -0.02 -0.04 7.03 7.05 3h1rA1 ASN 118 HD22 0.06 -0.01 -0.01 -0.04 7.74 7.74 3h1rA1 VAL 119 H -0.10 0.77 0.45 -0.55 8.24 8.82 3h1rA1 VAL 119 HA -0.26 0.34 1.32 -0.75 4.13 4.78 3h1rA1 VAL 119 HB -0.25 -0.09 0.05 -0.04 2.12 1.79 3h1rA1 VAL 119 HG13 -0.25 -0.02 -0.28 -0.04 0.97 0.38 3h1rA1 VAL 119 HG23 -0.21 0.03 -0.23 -0.04 0.95 0.51 3h1rA1 LYS 120 H -0.19 0.52 0.36 -0.55 8.42 8.56 3h1rA1 LYS 120 HA -0.18 0.29 1.27 -0.75 4.32 4.94 3h1rA1 LYS 120 HB2 -0.10 -0.05 0.23 -0.04 1.87 1.91 3h1rA1 LYS 120 HB3 -0.10 0.06 0.14 -0.04 1.79 1.86 3h1rA1 LYS 120 HG2 -0.07 0.00 0.03 -0.04 1.46 1.38 3h1rA1 LYS 120 HG3 -0.10 -0.09 -0.22 -0.04 1.46 1.02 3h1rA1 LYS 120 HD2 -0.07 0.00 0.04 -0.04 1.69 1.62 3h1rA1 LYS 120 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.58 3h1rA1 LYS 120 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 3h1rA1 LYS 120 HE3 -0.06 0.04 -0.06 -0.04 2.99 2.88 3h1rA1 ILE 121 H -0.17 0.45 0.23 -0.55 8.25 8.21 3h1rA1 ILE 121 HA -0.03 0.17 0.79 -0.75 4.18 4.36 3h1rA1 ILE 121 HB -0.03 -0.06 -0.07 -0.04 1.89 1.70 3h1rA1 ILE 121 HG12 -0.09 0.01 -0.20 -0.04 1.49 1.17 3h1rA1 ILE 121 HG13 0.10 -0.02 -0.19 -0.04 1.21 1.06 3h1rA1 ILE 121 HG23 0.11 -0.03 -0.26 -0.04 0.93 0.70 3h1rA1 ILE 121 HD13 0.03 0.01 -0.17 -0.04 0.88 0.71 3h1rA1 ARG 122 H 0.02 0.34 0.20 -0.55 8.46 8.47 3h1rA1 ARG 122 HA 0.01 0.02 0.85 -0.75 4.34 4.47 3h1rA1 ARG 122 HB2 -0.02 0.07 -0.28 -0.04 1.90 1.63 3h1rA1 ARG 122 HB3 0.00 -0.06 0.19 -0.04 1.80 1.89 3h1rA1 ARG 122 HG2 -0.00 0.00 0.14 -0.04 1.67 1.78 3h1rA1 ARG 122 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 3h1rA1 ARG 122 HD2 0.01 -0.04 -0.09 -0.04 3.22 3.05 3h1rA1 ARG 122 HD3 0.02 0.09 -0.41 -0.04 3.22 2.88 3h1rA1 GLY 123 H 0.04 0.70 0.29 -0.55 8.43 8.91 3h1rA1 GLY 123 HA2 0.14 0.30 1.09 -0.51 4.01 5.03 3h1rA1 GLY 123 HA3 0.10 -0.09 0.40 -0.51 4.01 3.90 3h1rA1 VAL 124 H 0.03 0.70 0.47 -0.55 8.24 8.89 3h1rA1 VAL 124 HA 0.07 -0.07 0.52 -0.75 4.13 3.91 3h1rA1 VAL 124 HB 0.01 -0.05 0.22 -0.04 2.12 2.26 3h1rA1 VAL 124 HG13 0.02 0.05 -0.19 -0.04 0.97 0.81 3h1rA1 VAL 124 HG23 -0.03 0.03 -0.20 -0.04 0.95 0.71 3h1rA1 ASN 125 H 0.02 0.15 0.19 -0.55 8.53 8.34 3h1rA1 ASN 125 HA -0.02 0.06 0.29 -0.75 4.76 4.35 3h1rA1 ASN 125 HB2 -0.05 -0.05 -0.18 -0.04 2.88 2.55 3h1rA1 ASN 125 HB3 -0.14 0.31 0.19 -0.04 2.79 3.11 3h1rA1 ASN 125 HD21 -0.05 -0.05 0.06 -0.04 7.03 6.95 3h1rA1 ASN 125 HD22 -0.10 0.39 0.05 -0.04 7.74 8.05 3h1rA1 PHE 126 H 0.17 -0.02 -0.24 -0.55 8.34 7.70 3h1rA1 PHE 126 HA -0.07 0.09 0.70 -0.75 4.62 4.58 3h1rA1 PHE 126 HB2 -0.11 0.00 -0.02 -0.04 3.15 2.98 3h1rA1 PHE 126 HB3 -0.11 0.02 -0.07 -0.04 3.06 2.86 3h1rA1 PHE 126 HD2 -0.21 -0.06 -0.10 -0.04 7.28 6.87 3h1rA1 PHE 126 HE2 -0.65 0.01 -0.09 -0.04 7.38 6.61 3h1rA1 PHE 126 HZ -0.10 0.06 -0.21 -0.04 7.32 7.02 3h1rA1 PRO 127 HA 0.02 0.10 0.49 -0.51 4.44 4.54 3h1rA1 PRO 127 HB2 0.02 -0.09 -0.01 -0.04 2.28 2.16 3h1rA1 PRO 127 HB3 0.01 0.18 0.15 -0.04 2.02 2.32 3h1rA1 PRO 127 HG2 0.05 -0.20 0.16 -0.04 2.03 1.99 3h1rA1 PRO 127 HG3 0.02 0.16 0.16 -0.04 2.03 2.34 3h1rA1 PRO 127 HD2 0.10 -0.08 0.22 -0.04 3.68 3.88 3h1rA1 PRO 127 HD3 -0.03 0.38 0.25 -0.04 3.65 4.21 3h1rA1 SER 128 H 0.02 0.15 0.17 -0.55 8.46 8.26 3h1rA1 SER 128 HA 0.02 0.14 0.18 -0.75 4.49 4.08 3h1rA1 SER 128 HB2 0.01 0.08 0.06 -0.04 3.95 4.06 3h1rA1 SER 128 HB3 0.02 0.04 0.09 -0.04 3.93 4.05 3h1rA1 ASN 129 H 0.01 -0.02 -0.09 -0.55 8.53 7.88 3h1rA1 ASN 129 HA 0.00 0.28 0.61 -0.75 4.76 4.90 3h1rA1 ASN 129 HB2 0.01 -0.05 0.06 -0.04 2.88 2.85 3h1rA1 ASN 129 HB3 0.00 0.03 0.16 -0.04 2.79 2.94 3h1rA1 ASN 129 HD21 0.00 0.00 -0.01 -0.04 7.03 6.99 3h1rA1 ASN 129 HD22 0.00 0.01 0.05 -0.04 7.74 7.75 3h1rA1 GLY 130 H 0.02 0.18 -0.44 -0.55 8.43 7.64 3h1rA1 GLY 130 HA2 0.01 0.21 0.77 -0.51 4.01 4.50 3h1rA1 GLY 130 HA3 0.03 -0.00 0.34 -0.51 4.01 3.86 3h1rA1 PRO 131 HA -0.02 0.13 0.37 -0.51 4.44 4.41 3h1rA1 PRO 131 HB2 -0.04 0.01 -0.21 -0.04 2.28 2.00 3h1rA1 PRO 131 HB3 -0.03 0.15 -0.05 -0.04 2.02 2.06 3h1rA1 PRO 131 HG2 0.01 -0.04 0.04 -0.04 2.03 2.00 3h1rA1 PRO 131 HG3 0.01 0.12 -0.02 -0.04 2.03 2.09 3h1rA1 PRO 131 HD2 0.02 0.09 0.22 -0.04 3.68 3.97 3h1rA1 PRO 131 HD3 0.01 0.26 0.06 -0.04 3.65 3.93 3h1rA1 VAL 132 H -0.02 0.16 -0.08 -0.55 8.24 7.74 3h1rA1 VAL 132 HA -0.10 0.01 0.34 -0.75 4.13 3.63 3h1rA1 VAL 132 HB -0.13 0.02 0.07 -0.04 2.12 2.04 3h1rA1 VAL 132 HG13 -0.57 0.02 -0.07 -0.04 0.97 0.31 3h1rA1 VAL 132 HG23 -0.22 0.00 -0.04 -0.04 0.95 0.65 3h1rA1 MET 133 H -0.02 0.10 -0.41 -0.55 8.47 7.59 3h1rA1 MET 133 HA -0.01 0.09 0.22 -0.75 4.52 4.07 3h1rA1 MET 133 HB2 0.01 0.07 -0.05 -0.04 2.15 2.13 3h1rA1 MET 133 HB3 0.00 0.11 0.01 -0.04 2.03 2.11 3h1rA1 MET 133 HG2 0.03 -0.12 -0.21 -0.04 2.63 2.29 3h1rA1 MET 133 HG3 0.03 0.01 -0.31 -0.04 2.56 2.25 3h1rA1 MET 133 HE3 0.03 0.08 -0.09 -0.04 2.10 2.09 3h1rA1 GLN 134 H -0.02 0.27 -0.21 -0.55 8.47 7.97 3h1rA1 GLN 134 HA -0.02 0.17 0.71 -0.75 4.36 4.47 3h1rA1 GLN 134 HB2 -0.02 -0.10 -0.08 -0.04 2.15 1.91 3h1rA1 GLN 134 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.98 3h1rA1 GLN 134 HG2 -0.01 0.10 -0.10 -0.04 2.40 2.36 3h1rA1 GLN 134 HG3 -0.01 -0.05 -0.05 -0.04 2.39 2.24 3h1rA1 GLN 134 HE21 -0.00 -0.07 0.04 -0.04 6.97 6.89 3h1rA1 GLN 134 HE22 -0.00 0.27 0.03 -0.04 7.69 7.95 3h1rA1 LYS 135 H -0.03 0.33 -0.56 -0.55 8.42 7.60 3h1rA1 LYS 135 HA -0.04 -0.08 0.35 -0.75 4.32 3.78 3h1rA1 LYS 135 HB2 -0.04 0.25 -0.16 -0.04 1.87 1.88 3h1rA1 LYS 135 HB3 -0.04 -0.14 0.17 -0.04 1.79 1.74 3h1rA1 LYS 135 HG2 -0.06 -0.16 -0.49 -0.04 1.46 0.71 3h1rA1 LYS 135 HG3 -0.05 0.18 -0.47 -0.04 1.46 1.08 3h1rA1 LYS 135 HD2 -0.06 -0.00 -0.16 -0.04 1.69 1.43 3h1rA1 LYS 135 HD3 -0.06 -0.15 -0.10 -0.04 1.68 1.33 3h1rA1 LYS 135 HE2 -0.15 0.17 -0.17 -0.04 2.99 2.79 3h1rA1 LYS 135 HE3 -0.10 -0.02 -0.33 -0.04 2.99 2.49 3h1rA1 LYS 136 H -0.04 0.21 -0.12 -0.55 8.42 7.91 3h1rA1 LYS 136 HA -0.04 0.26 0.81 -0.75 4.32 4.59 3h1rA1 LYS 136 HB2 -0.03 -0.11 0.04 -0.04 1.87 1.73 3h1rA1 LYS 136 HB3 -0.04 -0.05 0.24 -0.04 1.79 1.90 3h1rA1 LYS 136 HG2 -0.02 0.02 -0.12 -0.04 1.46 1.29 3h1rA1 LYS 136 HG3 -0.02 0.01 0.00 -0.04 1.46 1.41 3h1rA1 LYS 136 HD2 -0.03 -0.06 0.07 -0.04 1.69 1.62 3h1rA1 LYS 136 HD3 -0.03 0.23 -0.40 -0.04 1.68 1.44 3h1rA1 LYS 136 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 3h1rA1 LYS 136 HE3 -0.02 -0.06 -0.02 -0.04 2.99 2.84 3h1rA1 THR 137 H -0.06 0.20 -0.38 -0.55 8.28 7.48 3h1rA1 THR 137 HA -0.11 0.32 0.83 -0.75 4.39 4.68 3h1rA1 THR 137 HB -0.20 0.06 -0.05 -0.04 4.32 4.10 3h1rA1 THR 137 HG23 -0.09 -0.01 -0.26 -0.04 1.22 0.82 3h1rA1 LEU 138 H -0.15 0.67 0.14 -0.55 8.37 8.48 3h1rA1 LEU 138 HA -0.07 0.12 0.73 -0.75 4.35 4.38 3h1rA1 LEU 138 HB2 -0.10 0.01 -0.28 -0.04 1.64 1.23 3h1rA1 LEU 138 HB3 -0.06 0.01 0.10 -0.04 1.64 1.64 3h1rA1 LEU 138 HG -0.07 -0.08 -0.51 -0.04 1.64 0.94 3h1rA1 LEU 138 HD13 -0.05 0.00 -0.13 -0.04 0.93 0.72 3h1rA1 LEU 138 HD23 -0.05 0.11 -0.14 -0.04 0.89 0.77 3h1rA1 GLY 139 H -0.17 -0.00 -0.06 -0.55 8.43 7.64 3h1rA1 GLY 139 HA2 -0.11 -0.04 0.34 -0.51 4.01 3.68 3h1rA1 GLY 139 HA3 -0.02 0.25 0.56 -0.51 4.01 4.28 3h1rA1 TRP 140 H 0.22 0.16 0.18 -0.55 7.97 7.99 3h1rA1 TRP 140 HA 0.07 0.03 0.76 -0.75 4.62 4.73 3h1rA1 TRP 140 HB2 0.09 0.05 0.07 -0.04 3.23 3.40 3h1rA1 TRP 140 HB3 0.06 0.20 0.02 -0.04 3.23 3.47 3h1rA1 TRP 140 HD1 0.09 -0.01 -0.07 -0.04 7.22 7.19 3h1rA1 TRP 140 HE1 0.10 0.16 0.04 -0.04 10.20 10.46 3h1rA1 TRP 140 HE3 0.00 0.06 -0.35 -0.04 7.59 7.26 3h1rA1 TRP 140 HZ2 0.20 0.07 -0.06 -0.04 7.44 7.61 3h1rA1 TRP 140 HZ3 0.01 0.01 -0.31 -0.04 7.13 6.80 3h1rA1 TRP 140 HH2 0.15 -0.02 -0.16 -0.04 7.19 7.11 3h1rA1 GLU 141 H 0.34 0.78 0.43 -0.55 8.60 9.60 3h1rA1 GLU 141 HA 0.18 0.08 0.75 -0.75 4.29 4.54 3h1rA1 GLU 141 HB2 0.21 -0.10 0.23 -0.04 2.09 2.39 3h1rA1 GLU 141 HB3 0.15 0.02 0.21 -0.04 1.99 2.32 3h1rA1 GLU 141 HG2 0.26 0.03 -0.00 -0.04 2.34 2.59 3h1rA1 GLU 141 HG3 0.22 -0.06 0.01 -0.04 2.34 2.47 3h1rA1 ALA 142 H 0.12 0.07 0.19 -0.55 8.40 8.24 3h1rA1 ALA 142 HA 0.09 0.03 0.61 -0.75 4.34 4.31 3h1rA1 ALA 142 HB3 0.02 0.05 0.21 -0.04 1.41 1.65 3h1rA1 HIS 143 H -0.33 0.49 0.35 -0.55 8.41 8.37 3h1rA1 HIS 143 HA -0.00 0.15 0.92 -0.75 4.63 4.94 3h1rA1 HIS 143 HB2 -0.13 0.05 -0.05 -0.04 3.26 3.09 3h1rA1 HIS 143 HB3 -0.08 0.05 -0.25 -0.04 3.20 2.88 3h1rA1 HIS 143 HD2 -0.21 0.03 -0.41 -0.04 6.97 6.34 3h1rA1 HIS 143 HE1 -0.25 -0.02 -0.14 -0.04 7.75 7.29 3h1rA1 THR 144 H 0.10 0.30 0.26 -0.55 8.28 8.39 3h1rA1 THR 144 HA 0.07 0.27 1.05 -0.75 4.39 5.03 3h1rA1 THR 144 HB 0.04 -0.04 0.15 -0.04 4.32 4.43 3h1rA1 THR 144 HG23 0.07 0.01 -0.19 -0.04 1.22 1.07 3h1rA1 GLU 145 H 0.16 0.81 0.43 -0.55 8.60 9.46 3h1rA1 GLU 145 HA 0.07 0.17 0.91 -0.75 4.29 4.68 3h1rA1 GLU 145 HB2 0.35 -0.01 -0.04 -0.04 2.09 2.35 3h1rA1 GLU 145 HB3 0.17 -0.06 0.02 -0.04 1.99 2.08 3h1rA1 GLU 145 HG2 0.04 0.06 -0.04 -0.04 2.34 2.35 3h1rA1 GLU 145 HG3 -0.00 -0.04 -0.19 -0.04 2.34 2.07 3h1rA1 MET 146 H 0.06 0.67 0.44 -0.55 8.47 9.09 3h1rA1 MET 146 HA -0.06 0.15 0.98 -0.75 4.52 4.84 3h1rA1 MET 146 HB2 0.21 -0.04 0.11 -0.04 2.15 2.38 3h1rA1 MET 146 HB3 0.10 0.04 0.26 -0.04 2.03 2.39 3h1rA1 MET 146 HG2 0.13 0.03 -0.36 -0.04 2.63 2.39 3h1rA1 MET 146 HG3 -0.15 0.02 0.05 -0.04 2.56 2.44 3h1rA1 MET 146 HE3 0.12 -0.00 -0.04 -0.04 2.10 2.13 3h1rA1 LEU 147 H -0.38 0.74 0.48 -0.55 8.37 8.67 3h1rA1 LEU 147 HA -0.29 0.33 1.23 -0.75 4.35 4.87 3h1rA1 LEU 147 HB2 -1.03 -0.00 -0.10 -0.04 1.64 0.47 3h1rA1 LEU 147 HB3 -0.45 -0.03 -0.05 -0.04 1.64 1.07 3h1rA1 LEU 147 HG -0.15 -0.06 -0.61 -0.04 1.64 0.79 3h1rA1 LEU 147 HD13 -0.43 0.02 -0.19 -0.04 0.93 0.29 3h1rA1 LEU 147 HD23 -0.01 -0.00 -0.21 -0.04 0.89 0.62 3h1rA1 TYR 148 H -0.51 0.33 0.27 -0.55 8.29 7.83 3h1rA1 TYR 148 HA -0.05 0.32 0.91 -0.75 4.56 4.99 3h1rA1 TYR 148 HB2 -0.04 0.04 0.09 -0.04 3.06 3.11 3h1rA1 TYR 148 HB3 -0.09 0.00 -0.20 -0.04 2.98 2.65 3h1rA1 TYR 148 HD2 -0.07 0.17 -0.23 -0.04 7.15 6.98 3h1rA1 TYR 148 HE2 -0.04 -0.03 -0.07 -0.04 6.85 6.67 3h1rA1 PRO 149 HA -0.16 0.09 0.47 -0.51 4.44 4.34 3h1rA1 PRO 149 HB2 0.01 -0.13 0.03 -0.04 2.28 2.15 3h1rA1 PRO 149 HB3 -0.02 0.03 0.22 -0.04 2.02 2.21 3h1rA1 PRO 149 HG2 0.06 -0.10 0.07 -0.04 2.03 2.02 3h1rA1 PRO 149 HG3 0.05 0.23 0.20 -0.04 2.03 2.46 3h1rA1 PRO 149 HD2 0.16 -0.03 0.13 -0.04 3.68 3.89 3h1rA1 PRO 149 HD3 0.10 0.83 0.51 -0.04 3.65 5.04 3h1rA1 ALA 150 H -0.07 0.48 0.03 -0.55 8.40 8.29 3h1rA1 ALA 150 HA 0.06 0.01 0.35 -0.75 4.34 4.00 3h1rA1 ALA 150 HB3 0.14 0.06 0.08 -0.04 1.41 1.65 3h1rA1 ASP 151 H 0.02 0.14 0.12 -0.55 8.40 8.13 3h1rA1 ASP 151 HA 0.01 0.03 0.34 -0.75 4.63 4.26 3h1rA1 ASP 151 HB2 0.02 -0.05 -0.46 -0.04 2.71 2.17 3h1rA1 ASP 151 HB3 0.01 0.25 0.22 -0.04 2.70 3.13 3h1rA1 GLY 152 H 0.01 0.07 0.06 -0.55 8.43 8.02 3h1rA1 GLY 152 HA2 0.03 -0.01 0.36 -0.51 4.01 3.88 3h1rA1 GLY 152 HA3 0.03 0.17 0.65 -0.51 4.01 4.34 3h1rA1 GLY 153 H -0.02 0.04 -0.49 -0.55 8.43 7.42 3h1rA1 GLY 153 HA2 0.09 0.14 0.84 -0.51 4.01 4.56 3h1rA1 GLY 153 HA3 -0.01 0.08 0.30 -0.51 4.01 3.87 3h1rA1 LEU 154 H -0.25 0.67 0.34 -0.55 8.37 8.59 3h1rA1 LEU 154 HA -0.36 0.09 0.92 -0.75 4.35 4.24 3h1rA1 LEU 154 HB2 -1.49 0.02 -0.13 -0.04 1.64 0.01 3h1rA1 LEU 154 HB3 -0.36 -0.09 0.07 -0.04 1.64 1.22 3h1rA1 LEU 154 HG -0.34 0.07 -0.18 -0.04 1.64 1.14 3h1rA1 LEU 154 HD13 -0.38 0.00 -0.11 -0.04 0.93 0.40 3h1rA1 LEU 154 HD23 -0.84 -0.01 -0.17 -0.04 0.89 -0.17 3h1rA1 GLU 155 H -0.49 0.49 0.16 -0.55 8.60 8.21 3h1rA1 GLU 155 HA -0.24 0.24 1.24 -0.75 4.29 4.78 3h1rA1 GLU 155 HB2 -0.94 0.14 0.17 -0.04 2.09 1.41 3h1rA1 GLU 155 HB3 -0.30 0.02 0.11 -0.04 1.99 1.78 3h1rA1 GLU 155 HG2 -0.14 -0.07 -0.28 -0.04 2.34 1.80 3h1rA1 GLU 155 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.27 3h1rA1 GLY 156 H -0.16 0.81 0.43 -0.55 8.43 8.97 3h1rA1 GLY 156 HA2 -0.15 0.35 1.14 -0.51 4.01 4.84 3h1rA1 GLY 156 HA3 0.04 -0.09 0.30 -0.51 4.01 3.76 3h1rA1 ARG 157 H 0.01 0.56 0.40 -0.55 8.46 8.88 3h1rA1 ARG 157 HA 0.03 0.34 1.09 -0.75 4.34 5.04 3h1rA1 ARG 157 HB2 0.11 -0.02 0.14 -0.04 1.90 2.09 3h1rA1 ARG 157 HB3 0.06 -0.04 0.05 -0.04 1.80 1.83 3h1rA1 ARG 157 HG2 0.12 0.03 -0.53 -0.04 1.67 1.25 3h1rA1 ARG 157 HG3 0.20 -0.04 -0.07 -0.04 1.67 1.72 3h1rA1 ARG 157 HD2 0.06 -0.07 0.06 -0.04 3.22 3.23 3h1rA1 ARG 157 HD3 0.05 0.15 0.32 -0.04 3.22 3.69 3h1rA1 ALA 158 H 0.01 0.46 0.41 -0.55 8.40 8.74 3h1rA1 ALA 158 HA -0.03 0.09 0.78 -0.75 4.34 4.43 3h1rA1 ALA 158 HB3 -0.18 0.01 -0.07 -0.04 1.41 1.13 3h1rA1 ASP 159 H -0.07 0.24 0.27 -0.55 8.40 8.29 3h1rA1 ASP 159 HA -0.12 0.41 1.19 -0.75 4.63 5.35 3h1rA1 ASP 159 HB2 -0.03 -0.03 0.16 -0.04 2.71 2.77 3h1rA1 ASP 159 HB3 -0.02 0.01 0.11 -0.04 2.70 2.75 3h1rA1 LEU 160 H -0.18 0.33 0.24 -0.55 8.37 8.22 3h1rA1 LEU 160 HA -0.06 0.25 0.89 -0.75 4.35 4.68 3h1rA1 LEU 160 HB2 -0.21 -0.06 -0.09 -0.04 1.64 1.24 3h1rA1 LEU 160 HB3 -0.01 0.05 -0.03 -0.04 1.64 1.61 3h1rA1 LEU 160 HG -1.29 0.05 -0.19 -0.04 1.64 0.17 3h1rA1 LEU 160 HD13 -1.76 -0.02 -0.33 -0.04 0.93 -1.22 3h1rA1 LEU 160 HD23 -1.41 0.00 -0.16 -0.04 0.89 -0.72 3h1rA1 ALA 161 H 0.24 0.31 0.16 -0.55 8.40 8.56 3h1rA1 ALA 161 HA 0.21 0.24 1.10 -0.75 4.34 5.13 3h1rA1 ALA 161 HB3 0.13 0.01 -0.07 -0.04 1.41 1.44 3h1rA1 LEU 162 H 0.12 0.52 0.21 -0.55 8.37 8.68 3h1rA1 LEU 162 HA -0.36 0.15 0.73 -0.75 4.35 4.12 3h1rA1 LEU 162 HB2 -1.19 -0.02 -0.06 -0.04 1.64 0.33 3h1rA1 LEU 162 HB3 -0.15 0.10 0.19 -0.04 1.64 1.74 3h1rA1 LEU 162 HG -0.28 0.07 -0.31 -0.04 1.64 1.09 3h1rA1 LEU 162 HD13 -0.97 0.06 -0.19 -0.04 0.93 -0.20 3h1rA1 LEU 162 HD23 -0.15 -0.03 -0.16 -0.04 0.89 0.51 3h1rA1 LYS 163 H -0.17 0.77 0.22 -0.55 8.42 8.69 3h1rA1 LYS 163 HA -0.41 0.20 0.54 -0.75 4.32 3.90 3h1rA1 LYS 163 HB2 -0.13 0.09 -0.10 -0.04 1.87 1.69 3h1rA1 LYS 163 HB3 -0.19 0.01 -0.04 -0.04 1.79 1.52 3h1rA1 LYS 163 HG2 -0.26 0.02 -0.06 -0.04 1.46 1.11 3h1rA1 LYS 163 HG3 -0.02 -0.04 -0.11 -0.04 1.46 1.25 3h1rA1 LYS 163 HD2 -0.06 -0.00 -0.04 -0.04 1.69 1.55 3h1rA1 LYS 163 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 3h1rA1 LYS 163 HE2 0.05 -0.03 -0.29 -0.04 2.99 2.69 3h1rA1 LYS 163 HE3 -0.01 0.25 -0.05 -0.04 2.99 3.14 3h1rA1 LEU 164 H -0.22 0.39 0.17 -0.55 8.37 8.16 3h1rA1 LEU 164 HA -0.10 0.22 1.07 -0.75 4.35 4.79 3h1rA1 LEU 164 HB2 -0.08 -0.14 -0.17 -0.04 1.64 1.22 3h1rA1 LEU 164 HB3 -0.06 0.16 0.01 -0.04 1.64 1.71 3h1rA1 LEU 164 HG -0.09 0.05 -0.45 -0.04 1.64 1.10 3h1rA1 LEU 164 HD13 -0.01 -0.03 -0.34 -0.04 0.93 0.52 3h1rA1 LEU 164 HD23 -0.05 -0.02 -0.21 -0.04 0.89 0.57 3h1rA1 VAL 165 H -0.06 0.52 0.13 -0.55 8.24 8.28 3h1rA1 VAL 165 HA -0.05 0.04 0.58 -0.75 4.13 3.95 3h1rA1 VAL 165 HB -0.04 0.03 0.19 -0.04 2.12 2.26 3h1rA1 VAL 165 HG13 -0.03 0.00 -0.21 -0.04 0.97 0.69 3h1rA1 VAL 165 HG23 -0.04 0.02 -0.05 -0.04 0.95 0.84 3h1rA1 GLY 166 H -0.03 0.15 0.12 -0.55 8.43 8.12 3h1rA1 GLY 166 HA2 -0.02 0.02 0.39 -0.51 4.01 3.89 3h1rA1 GLY 166 HA3 -0.02 0.16 0.58 -0.51 4.01 4.22 3h1rA1 GLY 167 H -0.06 0.49 -0.15 -0.55 8.43 8.17 3h1rA1 GLY 167 HA2 -0.06 0.03 0.36 -0.51 4.01 3.83 3h1rA1 GLY 167 HA3 -0.02 0.14 0.57 -0.51 4.01 4.19 3h1rA1 GLY 168 H -0.03 0.03 -0.20 -0.55 8.43 7.68 3h1rA1 GLY 168 HA2 0.15 0.19 0.71 -0.51 4.01 4.55 3h1rA1 GLY 168 HA3 0.07 0.00 0.33 -0.51 4.01 3.90 3h1rA1 HIS 169 H 0.21 0.29 0.22 -0.55 8.41 8.59 3h1rA1 HIS 169 HA -0.01 0.31 0.83 -0.75 4.63 5.01 3h1rA1 HIS 169 HB2 0.03 -0.06 -0.16 -0.04 3.26 3.03 3h1rA1 HIS 169 HB3 0.03 -0.04 -0.11 -0.04 3.20 3.03 3h1rA1 HIS 169 HD2 0.04 -0.04 -0.33 -0.04 6.97 6.59 3h1rA1 HIS 169 HE1 0.01 0.06 -0.05 -0.04 7.75 7.73 3h1rA1 LEU 170 H 0.10 0.55 0.28 -0.55 8.37 8.75 3h1rA1 LEU 170 HA 0.10 0.14 0.88 -0.75 4.35 4.72 3h1rA1 LEU 170 HB2 0.07 0.03 -0.04 -0.04 1.64 1.66 3h1rA1 LEU 170 HB3 0.09 0.01 0.12 -0.04 1.64 1.81 3h1rA1 LEU 170 HG 0.27 0.10 -0.17 -0.04 1.64 1.80 3h1rA1 LEU 170 HD13 0.11 -0.03 -0.01 -0.04 0.93 0.96 3h1rA1 LEU 170 HD23 0.13 -0.02 -0.04 -0.04 0.89 0.92 3h1rA1 ILE 171 H 0.11 0.11 0.20 -0.55 8.25 8.13 3h1rA1 ILE 171 HA 0.12 0.28 0.57 -0.75 4.18 4.40 3h1rA1 ILE 171 HB 0.06 -0.05 0.14 -0.04 1.89 2.00 3h1rA1 ILE 171 HG12 0.04 0.03 -0.01 -0.04 1.49 1.51 3h1rA1 ILE 171 HG13 0.03 0.06 -0.06 -0.04 1.21 1.20 3h1rA1 ILE 171 HG23 0.03 0.03 0.00 -0.04 0.93 0.96 3h1rA1 ILE 171 HD13 0.09 0.01 -0.40 -0.04 0.88 0.54 3h1rA1 CYS 172 H 0.06 0.48 0.39 -0.55 8.50 8.88 3h1rA1 CYS 172 HA -0.03 0.12 0.47 -0.75 4.58 4.39 3h1rA1 CYS 172 HB2 -0.40 0.07 -0.05 -0.04 2.97 2.54 3h1rA1 CYS 172 HB3 -0.56 -0.03 0.04 -0.04 2.97 2.38 3h1rA1 ASN 173 H -0.02 0.67 0.37 -0.55 8.53 9.01 3h1rA1 ASN 173 HA 0.05 0.30 1.25 -0.75 4.76 5.60 3h1rA1 ASN 173 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 3h1rA1 ASN 173 HB3 0.02 -0.07 0.13 -0.04 2.79 2.82 3h1rA1 ASN 173 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.95 3h1rA1 ASN 173 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 3h1rA1 PHE 174 H 0.14 0.73 0.44 -0.55 8.34 9.11 3h1rA1 PHE 174 HA -0.13 0.28 1.08 -0.75 4.62 5.10 3h1rA1 PHE 174 HB2 -0.16 -0.06 0.15 -0.04 3.15 3.03 3h1rA1 PHE 174 HB3 -0.19 -0.00 -0.13 -0.04 3.06 2.70 3h1rA1 PHE 174 HD2 -0.28 -0.07 -0.65 -0.04 7.28 6.23 3h1rA1 PHE 174 HE2 -0.46 -0.01 -0.21 -0.04 7.38 6.66 3h1rA1 PHE 174 HZ -0.78 -0.04 -0.18 -0.04 7.32 6.28 3h1rA1 LYS 175 H -0.04 0.59 0.29 -0.55 8.42 8.71 3h1rA1 LYS 175 HA 0.00 0.29 0.98 -0.75 4.32 4.84 3h1rA1 LYS 175 HB2 -0.02 -0.02 0.23 -0.04 1.87 2.01 3h1rA1 LYS 175 HB3 -0.01 0.04 0.09 -0.04 1.79 1.86 3h1rA1 LYS 175 HG2 0.02 0.04 0.08 -0.04 1.46 1.56 3h1rA1 LYS 175 HG3 0.02 -0.08 -0.28 -0.04 1.46 1.08 3h1rA1 LYS 175 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 3h1rA1 LYS 175 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 3h1rA1 LYS 175 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3h1rA1 LYS 175 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 3h1rA1 THR 176 H -0.08 0.59 0.27 -0.55 8.28 8.52 3h1rA1 THR 176 HA -0.15 0.32 1.10 -0.75 4.39 4.90 3h1rA1 THR 176 HB -0.21 -0.06 -0.02 -0.04 4.32 3.99 3h1rA1 THR 176 HG23 -0.68 0.00 -0.23 -0.04 1.22 0.27 3h1rA1 THR 177 H -0.21 0.56 0.38 -0.55 8.28 8.46 3h1rA1 THR 177 HA -0.27 0.28 1.14 -0.75 4.39 4.78 3h1rA1 THR 177 HB -0.08 -0.04 0.14 -0.04 4.32 4.31 3h1rA1 THR 177 HG23 -0.07 -0.00 -0.12 -0.04 1.22 0.99 3h1rA1 TYR 178 H -0.13 0.88 0.33 -0.55 8.29 8.83 3h1rA1 TYR 178 HA 0.19 0.31 1.12 -0.75 4.56 5.43 3h1rA1 TYR 178 HB2 -0.40 -0.10 0.15 -0.04 3.06 2.66 3h1rA1 TYR 178 HB3 0.23 0.06 -0.03 -0.04 2.98 3.21 3h1rA1 TYR 178 HD2 0.07 0.06 -0.20 -0.04 7.15 7.03 3h1rA1 TYR 178 HE2 -0.43 0.00 -0.26 -0.04 6.85 6.13 3h1rA1 ARG 179 H 0.21 0.36 0.20 -0.55 8.46 8.68 3h1rA1 ARG 179 HA 0.19 0.13 1.02 -0.75 4.34 4.92 3h1rA1 ARG 179 HB2 0.10 -0.01 0.04 -0.04 1.90 1.98 3h1rA1 ARG 179 HB3 0.08 0.06 0.04 -0.04 1.80 1.95 3h1rA1 ARG 179 HG2 0.04 -0.05 -0.30 -0.04 1.67 1.32 3h1rA1 ARG 179 HG3 0.04 0.00 -0.09 -0.04 1.67 1.59 3h1rA1 ARG 179 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 3h1rA1 ARG 179 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.17 3h1rA1 SER 180 H 0.19 0.21 0.22 -0.55 8.46 8.54 3h1rA1 SER 180 HA -0.01 0.09 0.47 -0.75 4.49 4.29 3h1rA1 SER 180 HB2 -0.00 0.00 0.18 -0.04 3.95 4.09 3h1rA1 SER 180 HB3 -0.01 0.09 0.19 -0.04 3.93 4.15 3h1rA1 LYS 181 H -0.02 0.50 0.21 -0.55 8.42 8.56 3h1rA1 LYS 181 HA 0.01 0.10 0.72 -0.75 4.32 4.40 3h1rA1 LYS 181 HB2 -0.01 -0.04 -0.32 -0.04 1.87 1.45 3h1rA1 LYS 181 HB3 -0.05 0.05 -0.17 -0.04 1.79 1.58 3h1rA1 LYS 181 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.42 3h1rA1 LYS 181 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.34 3h1rA1 LYS 181 HD2 -0.03 0.14 0.07 -0.04 1.69 1.83 3h1rA1 LYS 181 HD3 -0.01 -0.09 0.01 -0.04 1.68 1.55 3h1rA1 LYS 181 HE2 -0.03 -0.08 -0.01 -0.04 2.99 2.84 3h1rA1 LYS 181 HE3 -0.01 -0.08 -0.10 -0.04 2.99 2.75 3h1rA1 LYS 182 H -0.04 0.18 -0.91 -0.55 8.42 7.10 3h1rA1 LYS 182 HA -0.03 0.12 0.70 -0.75 4.32 4.35 3h1rA1 LYS 182 HB2 -0.08 0.11 -0.13 -0.04 1.87 1.74 3h1rA1 LYS 182 HB3 -0.12 -0.08 -0.00 -0.04 1.79 1.55 3h1rA1 LYS 182 HG2 -0.06 -0.01 -0.36 -0.04 1.46 0.98 3h1rA1 LYS 182 HG3 -0.04 -0.05 -0.06 -0.04 1.46 1.26 3h1rA1 LYS 182 HD2 -0.11 -0.09 -0.10 -0.04 1.69 1.36 3h1rA1 LYS 182 HD3 -0.08 0.09 -0.20 -0.04 1.68 1.46 3h1rA1 LYS 182 HE2 -0.02 -0.14 -0.07 -0.04 2.99 2.72 3h1rA1 LYS 182 HE3 -0.03 -0.15 -0.32 -0.04 2.99 2.46 3h1rA1 PRO 183 HA -0.01 0.01 0.36 -0.51 4.44 4.29 3h1rA1 PRO 183 HB2 -0.01 -0.03 0.04 -0.04 2.28 2.24 3h1rA1 PRO 183 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 3h1rA1 PRO 183 HG2 -0.01 0.04 0.07 -0.04 2.03 2.08 3h1rA1 PRO 183 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 3h1rA1 PRO 183 HD2 -0.02 0.12 0.14 -0.04 3.68 3.88 3h1rA1 PRO 183 HD3 -0.02 0.23 0.21 -0.04 3.65 4.04 3h1rA1 ALA 184 H 0.00 0.11 0.19 -0.55 8.40 8.16 3h1rA1 ALA 184 HA -0.01 0.15 0.32 -0.75 4.34 4.05 3h1rA1 ALA 184 HB3 0.01 -0.00 0.14 -0.04 1.41 1.52 3h1rA1 LYS 185 H -0.00 0.04 -0.01 -0.55 8.42 7.90 3h1rA1 LYS 185 HA -0.00 -0.01 0.38 -0.75 4.32 3.93 3h1rA1 LYS 185 HB2 -0.01 0.07 -0.06 -0.04 1.87 1.83 3h1rA1 LYS 185 HB3 -0.00 0.00 0.01 -0.04 1.79 1.76 3h1rA1 LYS 185 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.47 3h1rA1 LYS 185 HG3 -0.00 -0.07 0.02 -0.04 1.46 1.36 3h1rA1 LYS 185 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 3h1rA1 LYS 185 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.61 3h1rA1 LYS 185 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 3h1rA1 LYS 185 HE3 -0.00 0.06 -0.05 -0.04 2.99 2.96 3h1rA1 ASN 186 H -0.02 0.44 -0.69 -0.55 8.53 7.71 3h1rA1 ASN 186 HA -0.02 -0.00 0.44 -0.75 4.76 4.42 3h1rA1 ASN 186 HB2 -0.03 0.19 -0.05 -0.04 2.88 2.95 3h1rA1 ASN 186 HB3 -0.03 0.02 0.04 -0.04 2.79 2.78 3h1rA1 ASN 186 HD21 -0.01 -0.07 -0.01 -0.04 7.03 6.90 3h1rA1 ASN 186 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.71 3h1rA1 LEU 187 H -0.03 0.87 -0.12 -0.55 8.37 8.54 3h1rA1 LEU 187 HA -0.05 0.05 0.74 -0.75 4.35 4.33 3h1rA1 LEU 187 HB2 -0.09 -0.06 -0.09 -0.04 1.64 1.36 3h1rA1 LEU 187 HB3 -0.14 0.02 -0.15 -0.04 1.64 1.33 3h1rA1 LEU 187 HG -0.11 0.44 -0.39 -0.04 1.64 1.53 3h1rA1 LEU 187 HD13 -0.13 -0.04 -0.32 -0.04 0.93 0.40 3h1rA1 LEU 187 HD23 -0.35 -0.03 -0.36 -0.04 0.89 0.11 3h1rA1 LYS 188 H -0.03 0.13 0.05 -0.55 8.42 8.02 3h1rA1 LYS 188 HA -0.00 0.01 0.53 -0.75 4.32 4.10 3h1rA1 LYS 188 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.91 3h1rA1 LYS 188 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.71 3h1rA1 LYS 188 HG2 -0.00 0.19 -0.02 -0.04 1.46 1.59 3h1rA1 LYS 188 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.45 3h1rA1 LYS 188 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 3h1rA1 LYS 188 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 3h1rA1 LYS 188 HE2 0.00 0.06 0.03 -0.04 2.99 3.04 3h1rA1 LYS 188 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 3h1rA1 MET 189 H 0.02 0.06 0.17 -0.55 8.47 8.17 3h1rA1 MET 189 HA 0.06 0.14 0.74 -0.75 4.52 4.70 3h1rA1 MET 189 HB2 0.02 -0.06 0.06 -0.04 2.15 2.14 3h1rA1 MET 189 HB3 0.02 0.10 0.17 -0.04 2.03 2.28 3h1rA1 MET 189 HG2 0.04 0.05 0.01 -0.04 2.63 2.69 3h1rA1 MET 189 HG3 0.03 -0.09 0.04 -0.04 2.56 2.49 3h1rA1 MET 189 HE3 -0.08 -0.02 0.05 -0.04 2.10 2.01 3h1rA1 PRO 190 HA -0.01 0.07 0.58 -0.51 4.44 4.57 3h1rA1 PRO 190 HB2 0.07 0.04 -0.13 -0.04 2.28 2.22 3h1rA1 PRO 190 HB3 -0.29 0.07 -0.00 -0.04 2.02 1.75 3h1rA1 PRO 190 HG2 -0.04 -0.05 -0.05 -0.04 2.03 1.84 3h1rA1 PRO 190 HG3 -0.07 0.07 -0.23 -0.04 2.03 1.75 3h1rA1 PRO 190 HD2 0.00 0.11 0.20 -0.04 3.68 3.96 3h1rA1 PRO 190 HD3 0.04 0.27 0.19 -0.04 3.65 4.11 3h1rA1 GLY 191 H 0.09 0.08 0.06 -0.55 8.43 8.11 3h1rA1 GLY 191 HA2 0.08 0.02 0.19 -0.51 4.01 3.80 3h1rA1 GLY 191 HA3 0.14 0.00 0.42 -0.51 4.01 4.07 3h1rA1 VAL 192 H 0.11 0.06 0.23 -0.55 8.24 8.09 3h1rA1 VAL 192 HA 0.11 0.35 0.82 -0.75 4.13 4.66 3h1rA1 VAL 192 HB 0.05 -0.10 0.23 -0.04 2.12 2.25 3h1rA1 VAL 192 HG13 -0.13 -0.01 -0.07 -0.04 0.97 0.73 3h1rA1 VAL 192 HG23 0.06 0.02 0.13 -0.04 0.95 1.12 3h1rA1 TYR 193 H -0.19 0.75 0.29 -0.55 8.29 8.59 3h1rA1 TYR 193 HA -0.19 0.05 0.55 -0.75 4.56 4.22 3h1rA1 TYR 193 HB2 -0.18 0.05 0.11 -0.04 3.06 3.01 3h1rA1 TYR 193 HB3 -0.08 0.02 -0.11 -0.04 2.98 2.78 3h1rA1 TYR 193 HD2 -0.09 0.00 -0.37 -0.04 7.15 6.65 3h1rA1 TYR 193 HE2 0.04 0.01 -0.23 -0.04 6.85 6.63 3h1rA1 TYR 194 H 0.21 0.55 0.37 -0.55 8.29 8.87 3h1rA1 TYR 194 HA -0.09 0.30 1.04 -0.75 4.56 5.07 3h1rA1 TYR 194 HB2 0.01 0.06 0.01 -0.04 3.06 3.10 3h1rA1 TYR 194 HB3 -0.00 0.02 -0.02 -0.04 2.98 2.93 3h1rA1 TYR 194 HD2 0.07 0.09 -0.02 -0.04 7.15 7.25 3h1rA1 TYR 194 HE2 0.09 -0.04 -0.01 -0.04 6.85 6.85 3h1rA1 VAL 195 H 0.04 0.53 0.40 -0.55 8.24 8.66 3h1rA1 VAL 195 HA -0.11 0.41 1.11 -0.75 4.13 4.79 3h1rA1 VAL 195 HB -0.02 -0.07 0.04 -0.04 2.12 2.02 3h1rA1 VAL 195 HG13 -0.87 -0.01 -0.34 -0.04 0.97 -0.29 3h1rA1 VAL 195 HG23 0.01 -0.01 -0.25 -0.04 0.95 0.66 3h1rA1 ASP 196 H -0.24 0.56 0.40 -0.55 8.40 8.58 3h1rA1 ASP 196 HA -0.07 0.11 1.00 -0.75 4.63 4.91 3h1rA1 ASP 196 HB2 -0.12 -0.03 0.22 -0.04 2.71 2.75 3h1rA1 ASP 196 HB3 -0.09 0.05 0.01 -0.04 2.70 2.63 3h1rA1 TYR 197 H -0.18 1.06 0.51 -0.55 8.29 9.13 3h1rA1 TYR 197 HA -0.20 0.40 1.25 -0.75 4.56 5.26 3h1rA1 TYR 197 HB2 -1.52 -0.08 0.01 -0.04 3.06 1.43 3h1rA1 TYR 197 HB3 -0.29 -0.02 -0.02 -0.04 2.98 2.61 3h1rA1 TYR 197 HD2 -0.18 0.05 -0.23 -0.04 7.15 6.76 3h1rA1 TYR 197 HE2 -0.12 0.01 -0.23 -0.04 6.85 6.47 3h1rA1 ARG 198 H -0.00 0.51 0.21 -0.55 8.46 8.63 3h1rA1 ARG 198 HA 0.02 0.03 0.37 -0.75 4.34 4.00 3h1rA1 ARG 198 HB2 0.00 0.06 0.03 -0.04 1.90 1.96 3h1rA1 ARG 198 HB3 0.04 -0.07 0.20 -0.04 1.80 1.93 3h1rA1 ARG 198 HG2 0.08 0.06 -0.13 -0.04 1.67 1.65 3h1rA1 ARG 198 HG3 0.05 -0.03 0.11 -0.04 1.67 1.76 3h1rA1 ARG 198 HD2 0.06 -0.03 -0.04 -0.04 3.22 3.18 3h1rA1 ARG 198 HD3 0.06 0.00 -0.04 -0.04 3.22 3.20 3h1rA1 LEU 199 H 0.15 0.22 0.02 -0.55 8.37 8.21 3h1rA1 LEU 199 HA 0.08 0.30 1.16 -0.75 4.35 5.14 3h1rA1 LEU 199 HB2 0.09 -0.02 -0.09 -0.04 1.64 1.58 3h1rA1 LEU 199 HB3 0.15 -0.05 0.02 -0.04 1.64 1.72 3h1rA1 LEU 199 HG 0.07 0.08 -0.10 -0.04 1.64 1.65 3h1rA1 LEU 199 HD13 -0.03 0.04 -0.24 -0.04 0.93 0.66 3h1rA1 LEU 199 HD23 0.22 -0.02 -0.32 -0.04 0.89 0.74 3h1rA1 GLU 200 H 0.12 0.78 0.39 -0.55 8.60 9.34 3h1rA1 GLU 200 HA 0.14 0.17 1.00 -0.75 4.29 4.84 3h1rA1 GLU 200 HB2 0.13 -0.00 -0.04 -0.04 2.09 2.14 3h1rA1 GLU 200 HB3 0.08 0.07 -0.01 -0.04 1.99 2.09 3h1rA1 GLU 200 HG2 0.10 0.05 -0.06 -0.04 2.34 2.38 3h1rA1 GLU 200 HG3 0.12 -0.06 -0.64 -0.04 2.34 1.72 3h1rA1 ARG 201 H 0.08 0.25 0.19 -0.55 8.46 8.43 3h1rA1 ARG 201 HA 0.05 0.14 0.78 -0.75 4.34 4.56 3h1rA1 ARG 201 HB2 0.08 -0.03 0.02 -0.04 1.90 1.93 3h1rA1 ARG 201 HB3 0.06 -0.01 0.15 -0.04 1.80 1.96 3h1rA1 ARG 201 HG2 0.01 -0.00 -0.10 -0.04 1.67 1.53 3h1rA1 ARG 201 HG3 0.00 0.04 -0.43 -0.04 1.67 1.24 3h1rA1 ARG 201 HD2 -0.04 -0.05 -0.19 -0.04 3.22 2.89 3h1rA1 ARG 201 HD3 -0.06 0.14 -0.07 -0.04 3.22 3.19 3h1rA1 ILE 202 H 0.01 0.86 0.49 -0.55 8.25 9.05 3h1rA1 ILE 202 HA 0.01 0.16 0.87 -0.75 4.18 4.48 3h1rA1 ILE 202 HB 0.02 0.03 -0.06 -0.04 1.89 1.84 3h1rA1 ILE 202 HG12 0.06 -0.08 -0.50 -0.04 1.49 0.93 3h1rA1 ILE 202 HG13 0.07 -0.00 -0.16 -0.04 1.21 1.07 3h1rA1 ILE 202 HG23 -0.00 -0.01 -0.02 -0.04 0.93 0.85 3h1rA1 ILE 202 HD13 -0.01 0.02 -0.09 -0.04 0.88 0.75 3h1rA1 LYS 203 H -0.02 0.32 0.34 -0.55 8.42 8.51 3h1rA1 LYS 203 HA 0.01 0.10 0.55 -0.75 4.32 4.23 3h1rA1 LYS 203 HB2 0.04 0.19 -0.08 -0.04 1.87 1.98 3h1rA1 LYS 203 HB3 0.07 -0.09 -0.05 -0.04 1.79 1.68 3h1rA1 LYS 203 HG2 0.29 -0.06 -0.17 -0.04 1.46 1.48 3h1rA1 LYS 203 HG3 0.08 0.09 0.09 -0.04 1.46 1.67 3h1rA1 LYS 203 HD2 0.04 0.04 0.01 -0.04 1.69 1.73 3h1rA1 LYS 203 HD3 0.09 -0.03 -0.06 -0.04 1.68 1.64 3h1rA1 LYS 203 HE2 -0.00 0.04 0.01 -0.04 2.99 2.99 3h1rA1 LYS 203 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 3h1rA1 GLU 204 H 0.01 0.26 0.24 -0.55 8.60 8.57 3h1rA1 GLU 204 HA -0.03 0.33 0.67 -0.75 4.29 4.50 3h1rA1 GLU 204 HB2 -0.13 -0.02 0.24 -0.04 2.09 2.14 3h1rA1 GLU 204 HB3 -0.09 0.01 0.03 -0.04 1.99 1.89 3h1rA1 GLU 204 HG2 -0.05 0.04 -0.03 -0.04 2.34 2.26 3h1rA1 GLU 204 HG3 -0.02 -0.00 -0.03 -0.04 2.34 2.24 3h1rA1 ALA 205 H 0.05 0.53 0.35 -0.55 8.40 8.79 3h1rA1 ALA 205 HA -0.01 0.07 0.38 -0.75 4.34 4.03 3h1rA1 ALA 205 HB3 -0.03 0.05 0.05 -0.04 1.41 1.44 3h1rA1 ASP 206 H -0.02 0.20 0.15 -0.55 8.40 8.18 3h1rA1 ASP 206 HA -0.02 0.08 0.36 -0.75 4.63 4.30 3h1rA1 ASP 206 HB2 -0.00 0.05 -0.14 -0.04 2.71 2.58 3h1rA1 ASP 206 HB3 -0.01 0.09 0.15 -0.04 2.70 2.88 3h1rA1 LYS 207 H -0.03 0.07 -0.06 -0.55 8.42 7.85 3h1rA1 LYS 207 HA -0.05 0.02 0.29 -0.75 4.32 3.83 3h1rA1 LYS 207 HB2 -0.05 0.10 0.16 -0.04 1.87 2.05 3h1rA1 LYS 207 HB3 -0.05 0.08 0.16 -0.04 1.79 1.94 3h1rA1 LYS 207 HG2 -0.03 -0.14 -0.12 -0.04 1.46 1.13 3h1rA1 LYS 207 HG3 -0.03 0.07 -0.04 -0.04 1.46 1.42 3h1rA1 LYS 207 HD2 -0.04 0.08 0.02 -0.04 1.69 1.71 3h1rA1 LYS 207 HD3 -0.03 -0.05 0.04 -0.04 1.68 1.60 3h1rA1 LYS 207 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 3h1rA1 LYS 207 HE3 -0.03 0.05 -0.00 -0.04 2.99 2.97 3h1rA1 GLU 208 H -0.08 -0.00 -0.33 -0.55 8.60 7.65 3h1rA1 GLU 208 HA -0.21 -0.00 0.27 -0.75 4.29 3.58 3h1rA1 GLU 208 HB2 -0.10 0.24 -0.12 -0.04 2.09 2.06 3h1rA1 GLU 208 HB3 -0.32 -0.04 0.16 -0.04 1.99 1.74 3h1rA1 GLU 208 HG2 -0.16 0.00 0.00 -0.04 2.34 2.14 3h1rA1 GLU 208 HG3 -0.09 -0.04 -0.18 -0.04 2.34 1.99 3h1rA1 THR 209 H -0.05 0.49 -0.23 -0.55 8.28 7.94 3h1rA1 THR 209 HA -0.03 0.05 0.82 -0.75 4.39 4.48 3h1rA1 THR 209 HB 0.03 0.04 0.20 -0.04 4.32 4.55 3h1rA1 THR 209 HG23 -0.00 0.04 0.09 -0.04 1.22 1.30 3h1rA1 TYR 210 H 0.01 0.27 0.01 -0.55 8.29 8.03 3h1rA1 TYR 210 HA -0.11 0.38 0.89 -0.75 4.56 4.97 3h1rA1 TYR 210 HB2 -0.06 0.05 -0.00 -0.04 3.06 3.01 3h1rA1 TYR 210 HB3 -0.08 -0.13 0.08 -0.04 2.98 2.80 3h1rA1 TYR 210 HD2 -0.06 -0.07 -0.27 -0.04 7.15 6.71 3h1rA1 TYR 210 HE2 -0.04 -0.02 -0.20 -0.04 6.85 6.55 3h1rA1 VAL 211 H -0.62 0.80 0.31 -0.55 8.24 8.18 3h1rA1 VAL 211 HA -0.39 0.21 1.20 -0.75 4.13 4.40 3h1rA1 VAL 211 HB -0.64 -0.03 0.02 -0.04 2.12 1.44 3h1rA1 VAL 211 HG13 -0.24 0.00 -0.08 -0.04 0.97 0.60 3h1rA1 VAL 211 HG23 -1.22 -0.01 -0.20 -0.04 0.95 -0.52 3h1rA1 GLU 212 H -0.21 0.73 0.39 -0.55 8.60 8.96 3h1rA1 GLU 212 HA -0.24 0.38 1.30 -0.75 4.29 4.98 3h1rA1 GLU 212 HB2 -0.10 0.01 0.02 -0.04 2.09 1.97 3h1rA1 GLU 212 HB3 -0.02 -0.10 0.13 -0.04 1.99 1.95 3h1rA1 GLU 212 HG2 -0.01 -0.01 -0.33 -0.04 2.34 1.95 3h1rA1 GLU 212 HG3 -0.02 0.07 -0.01 -0.04 2.34 2.34 3h1rA1 GLN 213 H -0.07 0.61 0.43 -0.55 8.47 8.90 3h1rA1 GLN 213 HA 0.04 0.22 1.07 -0.75 4.36 4.93 3h1rA1 GLN 213 HB2 -0.04 -0.04 -0.01 -0.04 2.15 2.02 3h1rA1 GLN 213 HB3 0.02 0.02 -0.05 -0.04 2.02 1.97 3h1rA1 GLN 213 HG2 0.11 0.12 -0.05 -0.04 2.40 2.53 3h1rA1 GLN 213 HG3 0.09 -0.09 -0.11 -0.04 2.39 2.24 3h1rA1 GLN 213 HE21 0.20 0.03 -0.03 -0.04 6.97 7.13 3h1rA1 GLN 213 HE22 0.09 0.02 -0.13 -0.04 7.69 7.64 3h1rA1 HIS 214 H 0.12 0.57 0.38 -0.55 8.41 8.93 3h1rA1 HIS 214 HA -0.02 0.38 1.18 -0.75 4.63 5.41 3h1rA1 HIS 214 HB2 -0.01 -0.04 -0.04 -0.04 3.26 3.13 3h1rA1 HIS 214 HB3 0.01 -0.06 0.04 -0.04 3.20 3.14 3h1rA1 HIS 214 HD2 0.01 -0.04 -0.29 -0.04 6.97 6.60 3h1rA1 HIS 214 HE1 -0.01 -0.04 -0.08 -0.04 7.75 7.58 3h1rA1 GLU 215 H -0.82 0.51 0.39 -0.55 8.60 8.13 3h1rA1 GLU 215 HA -0.06 0.31 1.11 -0.75 4.29 4.90 3h1rA1 GLU 215 HB2 -0.04 -0.05 -0.18 -0.04 2.09 1.77 3h1rA1 GLU 215 HB3 -0.13 -0.01 -0.06 -0.04 1.99 1.75 3h1rA1 GLU 215 HG2 -0.02 0.02 -0.55 -0.04 2.34 1.76 3h1rA1 GLU 215 HG3 0.05 -0.03 -0.20 -0.04 2.34 2.12 3h1rA1 VAL 216 H -0.01 0.40 0.33 -0.55 8.24 8.41 3h1rA1 VAL 216 HA -0.06 0.49 1.08 -0.75 4.13 4.89 3h1rA1 VAL 216 HB 0.07 -0.03 0.05 -0.04 2.12 2.17 3h1rA1 VAL 216 HG13 0.05 -0.03 0.09 -0.04 0.97 1.04 3h1rA1 VAL 216 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 3h1rA1 ALA 217 H -0.07 0.51 0.31 -0.55 8.40 8.61 3h1rA1 ALA 217 HA -0.30 0.38 1.10 -0.75 4.34 4.77 3h1rA1 ALA 217 HB3 -0.34 -0.00 -0.08 -0.04 1.41 0.95 3h1rA1 VAL 218 H -0.26 0.46 0.35 -0.55 8.24 8.24 3h1rA1 VAL 218 HA -0.10 0.33 1.20 -0.75 4.13 4.81 3h1rA1 VAL 218 HB -0.09 -0.08 0.10 -0.04 2.12 2.00 3h1rA1 VAL 218 HG13 -0.06 0.03 -0.04 -0.04 0.97 0.86 3h1rA1 VAL 218 HG23 -0.06 0.01 -0.18 -0.04 0.95 0.69 3h1rA1 ALA 219 H -0.20 0.61 0.26 -0.55 8.40 8.53 3h1rA1 ALA 219 HA -0.11 0.32 1.27 -0.75 4.34 5.06 3h1rA1 ALA 219 HB3 -0.57 -0.03 -0.04 -0.04 1.41 0.73 3h1rA1 ARG 220 H 0.00 0.81 0.49 -0.55 8.46 9.21 3h1rA1 ARG 220 HA -0.17 0.10 0.79 -0.75 4.34 4.30 3h1rA1 ARG 220 HB2 0.00 -0.02 0.09 -0.04 1.90 1.93 3h1rA1 ARG 220 HB3 -0.04 -0.01 -0.33 -0.04 1.80 1.38 3h1rA1 ARG 220 HG2 0.00 -0.00 -0.08 -0.04 1.67 1.55 3h1rA1 ARG 220 HG3 0.08 0.03 -0.41 -0.04 1.67 1.34 3h1rA1 ARG 220 HD2 0.01 0.18 -0.03 -0.04 3.22 3.34 3h1rA1 ARG 220 HD3 -0.01 -0.07 -0.08 -0.04 3.22 3.01 3h1rA1 TYR 221 H 0.02 0.11 0.17 -0.55 8.29 8.03 3h1rA1 TYR 221 HA 0.32 0.08 0.85 -0.75 4.56 5.05 3h1rA1 TYR 221 HB2 0.07 0.04 0.14 -0.04 3.06 3.27 3h1rA1 TYR 221 HB3 0.12 -0.01 0.28 -0.04 2.98 3.33 3h1rA1 TYR 221 HD2 0.09 0.03 0.15 -0.04 7.15 7.39 3h1rA1 TYR 221 HE2 0.02 0.05 0.06 -0.04 6.85 6.94 3h1rA1 CYS 222 H 0.33 0.10 0.18 -0.55 8.50 8.56 3h1rA1 CYS 222 HA -0.03 0.14 0.76 -0.75 4.58 4.70 3h1rA1 CYS 222 HB2 -0.16 0.03 0.12 -0.04 2.97 2.92 3h1rA1 CYS 222 HB3 0.06 0.05 0.10 -0.04 2.97 3.14 3h1rA1 ASP 223 H -0.01 -0.20 0.22 -0.55 8.40 7.87 3h1rA1 ASP 223 HA 0.03 0.20 0.68 -0.75 4.63 4.79 3h1rA1 ASP 223 HB2 0.01 -0.01 -0.14 -0.04 2.71 2.53 3h1rA1 ASP 223 HB3 0.03 0.03 -0.04 -0.04 2.70 2.67 3h1rA1 LEU 224 H -0.01 -0.25 0.18 -0.55 8.37 7.74 3h1rA1 LEU 224 HA -0.01 0.05 0.61 -0.75 4.35 4.25 3h1rA1 LEU 224 HB2 -0.01 -0.01 0.13 -0.04 1.64 1.71 3h1rA1 LEU 224 HB3 -0.01 0.06 0.08 -0.04 1.64 1.73 3h1rA1 LEU 224 HG -0.03 -0.10 0.15 -0.04 1.64 1.62 3h1rA1 LEU 224 HD13 -0.02 0.01 0.05 -0.04 0.93 0.93 3h1rA1 LEU 224 HD23 -0.02 -0.02 0.06 -0.04 0.89 0.87 3h1rA1 PRO 225 HA -0.00 0.14 0.54 -0.51 4.44 4.60 3h1rA1 PRO 225 HB2 -0.00 -0.15 0.06 -0.04 2.28 2.15 3h1rA1 PRO 225 HB3 -0.00 0.07 0.14 -0.04 2.02 2.19 3h1rA1 PRO 225 HG2 -0.00 -0.02 -0.05 -0.04 2.03 1.91 3h1rA1 PRO 225 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 3h1rA1 PRO 225 HD2 -0.00 -0.01 0.26 -0.04 3.68 3.88 3h1rA1 PRO 225 HD3 -0.00 0.19 0.23 -0.04 3.65 4.03 3h1rA1 SER 226 H -0.00 0.18 -0.05 -0.55 8.46 8.04 3h1rA1 SER 226 HA -0.00 0.10 0.65 -0.75 4.49 4.48 3h1rA1 SER 226 HB2 -0.01 0.24 -0.38 -0.04 3.95 3.76 3h1rA1 SER 226 HB3 -0.01 0.04 0.01 -0.04 3.93 3.93 3h1rA1 LYS 227 H -0.00 0.20 0.09 -0.55 8.42 8.16 3h1rA1 LYS 227 HA -0.00 0.13 0.60 -0.75 4.32 4.29 3h1rA1 LYS 227 HB2 -0.00 0.00 0.05 -0.04 1.87 1.88 3h1rA1 LYS 227 HB3 -0.00 0.04 0.17 -0.04 1.79 1.95 3h1rA1 LYS 227 HG2 -0.00 0.01 0.02 -0.04 1.46 1.44 3h1rA1 LYS 227 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.44 3h1rA1 LYS 227 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 3h1rA1 LYS 227 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 3h1rA1 LYS 227 HE2 -0.00 0.01 0.05 -0.04 2.99 3.01 3h1rA1 LYS 227 HE3 -0.00 0.01 0.04 -0.04 2.99 2.99 3h1rA1 LEU 228 H -0.01 -0.07 -0.88 -0.55 8.37 6.87 3h1rA1 LEU 228 HA -0.01 0.24 0.63 -0.75 4.35 4.45 3h1rA1 LEU 228 HB2 -0.01 -0.01 -0.03 -0.04 1.64 1.55 3h1rA1 LEU 228 HB3 -0.01 0.04 0.01 -0.04 1.64 1.64 3h1rA1 LEU 228 HG -0.00 -0.09 -0.30 -0.04 1.64 1.20 3h1rA1 LEU 228 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.85 3h1rA1 LEU 228 HD23 -0.00 0.05 -0.06 -0.04 0.89 0.84