============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 3 0.900 -6.013 -20.363 6.399 -99.200 -91.000 TRP 16 1.040 -22.695 -14.241 -4.627 -99.200 -91.000 TRP6 16 1.020 -21.597 -12.161 -4.760 -99.200 -91.000 TYR 36 0.840 -10.792 4.086 -5.721 -99.200 -91.000 TRP 38 1.040 -6.266 5.208 -10.695 -99.200 -91.000 TRP6 38 1.020 -6.887 6.583 -8.883 -99.200 -91.000 PHE 42 1.000 -6.646 -1.137 -17.101 -99.200 -91.000 PHE 43 1.000 -13.118 -1.119 -18.067 -99.200 -91.000 PHE 46 1.000 -16.624 -1.126 -21.322 -99.200 -91.000 HIS 64 0.900 -15.858 -5.875 -18.370 -99.200 -91.000 PHE 72 1.000 -16.426 -11.920 -5.909 -99.200 -91.000 HIS 78 0.900 -15.647 -23.900 -8.155 -99.200 -91.000 PHE 86 1.000 -11.576 -16.402 -9.879 -99.200 -91.000 HIS 93 0.900 -8.712 -10.302 -16.186 -99.200 -91.000 HIS 98 0.900 -0.804 -6.016 -22.171 -99.200 -91.000 PHE 104 1.000 -7.066 -8.225 -11.261 -99.200 -91.000 HIS 117 0.900 -25.926 2.523 -1.539 -99.200 -91.000 HIS 118 0.900 -28.942 -4.585 -2.786 -99.200 -91.000 PHE 119 1.000 -27.519 -7.564 0.364 -99.200 -91.000 PHE 123 1.000 -21.027 -6.070 3.933 -99.200 -91.000 TYR 131 0.840 -19.448 -11.197 1.188 -99.200 -91.000 HIS 144 0.900 -0.553 -18.348 -8.390 -99.200 -91.000 TYR 146 0.840 -1.425 -9.853 -13.766 -99.200 -91.000 HIS 147 0.900 4.374 -13.861 -17.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dxtD1 MET 1 HA -0.09 -0.02 0.17 -0.75 4.52 3.83 1dxtD1 MET 1 HB2 -0.05 0.00 0.04 -0.04 2.15 2.10 1dxtD1 MET 1 HB3 -0.05 -0.06 0.05 -0.04 2.03 1.93 1dxtD1 MET 1 HG2 -0.02 -0.01 -0.06 -0.04 2.63 2.50 1dxtD1 MET 1 HG3 -0.01 0.01 -0.00 -0.04 2.56 2.51 1dxtD1 MET 1 HE3 -0.01 -0.04 -0.22 -0.04 2.10 1.79 1dxtD1 VAL 2 H -0.09 0.21 0.10 -0.55 8.24 7.91 1dxtD1 VAL 2 HA -0.04 -0.03 0.40 -0.75 4.13 3.70 1dxtD1 VAL 2 HB -0.09 0.10 0.16 -0.04 2.12 2.25 1dxtD1 VAL 2 HG13 -0.07 -0.04 -0.27 -0.04 0.97 0.55 1dxtD1 VAL 2 HG23 -0.07 0.06 0.09 -0.04 0.95 0.99 1dxtD1 HIS 3 H 0.05 0.17 0.17 -0.55 8.41 8.26 1dxtD1 HIS 3 HA -0.03 0.16 0.73 -0.75 4.63 4.74 1dxtD1 HIS 3 HB2 -0.02 0.02 0.20 -0.04 3.26 3.43 1dxtD1 HIS 3 HB3 -0.02 -0.07 0.07 -0.04 3.20 3.14 1dxtD1 HIS 3 HD2 -0.02 -0.02 -0.02 -0.04 6.97 6.86 1dxtD1 HIS 3 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 1dxtD1 LEU 4 H 0.01 0.28 0.04 -0.55 8.37 8.15 1dxtD1 LEU 4 HA 0.01 0.16 1.10 -0.75 4.35 4.86 1dxtD1 LEU 4 HB2 -0.04 0.04 -0.01 -0.04 1.64 1.59 1dxtD1 LEU 4 HB3 -0.04 -0.01 -0.22 -0.04 1.64 1.33 1dxtD1 LEU 4 HG -0.06 -0.01 -0.30 -0.04 1.64 1.24 1dxtD1 LEU 4 HD13 -0.11 0.01 -0.18 -0.04 0.93 0.61 1dxtD1 LEU 4 HD23 -0.04 0.04 -0.06 -0.04 0.89 0.79 1dxtD1 THR 5 H -0.00 0.16 0.16 -0.55 8.28 8.04 1dxtD1 THR 5 HA -0.00 0.18 0.42 -0.75 4.39 4.23 1dxtD1 THR 5 HB -0.01 0.08 0.12 -0.04 4.32 4.47 1dxtD1 THR 5 HG23 -0.01 0.04 0.08 -0.04 1.22 1.29 1dxtD1 PRO 6 HA -0.02 0.12 0.42 -0.51 4.44 4.45 1dxtD1 PRO 6 HB2 -0.01 0.01 0.04 -0.04 2.28 2.28 1dxtD1 PRO 6 HB3 -0.01 0.09 0.12 -0.04 2.02 2.17 1dxtD1 PRO 6 HG2 -0.01 0.03 0.12 -0.04 2.03 2.12 1dxtD1 PRO 6 HG3 -0.01 0.11 0.12 -0.04 2.03 2.21 1dxtD1 PRO 6 HD2 -0.01 0.07 0.27 -0.04 3.68 3.97 1dxtD1 PRO 6 HD3 -0.01 0.24 0.24 -0.04 3.65 4.07 1dxtD1 GLU 7 H -0.01 0.12 -0.27 -0.55 8.60 7.89 1dxtD1 GLU 7 HA -0.01 0.08 0.36 -0.75 4.29 3.96 1dxtD1 GLU 7 HB2 -0.01 0.00 -0.01 -0.04 2.09 2.03 1dxtD1 GLU 7 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 1dxtD1 GLU 7 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.27 1dxtD1 GLU 7 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 1dxtD1 GLU 8 H -0.02 0.22 -0.20 -0.55 8.60 8.06 1dxtD1 GLU 8 HA -0.03 0.07 0.42 -0.75 4.29 3.99 1dxtD1 GLU 8 HB2 -0.03 0.12 0.08 -0.04 2.09 2.21 1dxtD1 GLU 8 HB3 -0.05 0.01 0.06 -0.04 1.99 1.98 1dxtD1 GLU 8 HG2 -0.02 0.05 0.04 -0.04 2.34 2.36 1dxtD1 GLU 8 HG3 -0.02 -0.09 0.09 -0.04 2.34 2.28 1dxtD1 LYS 9 H -0.03 0.45 -0.37 -0.55 8.42 7.91 1dxtD1 LYS 9 HA -0.08 0.07 0.44 -0.75 4.32 4.00 1dxtD1 LYS 9 HB2 -0.04 0.03 -0.01 -0.04 1.87 1.81 1dxtD1 LYS 9 HB3 -0.03 0.08 0.17 -0.04 1.79 1.97 1dxtD1 LYS 9 HG2 -0.05 0.00 -0.03 -0.04 1.46 1.34 1dxtD1 LYS 9 HG3 -0.07 -0.05 -0.01 -0.04 1.46 1.30 1dxtD1 LYS 9 HD2 -0.08 0.01 -0.01 -0.04 1.69 1.58 1dxtD1 LYS 9 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.51 1dxtD1 LYS 9 HE2 -0.04 0.06 -0.07 -0.04 2.99 2.90 1dxtD1 LYS 9 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1dxtD1 SER 10 H -0.02 0.58 0.10 -0.55 8.46 8.57 1dxtD1 SER 10 HA -0.01 0.03 0.38 -0.75 4.49 4.14 1dxtD1 SER 10 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 1dxtD1 SER 10 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 1dxtD1 ALA 11 H -0.01 0.27 -0.69 -0.55 8.40 7.42 1dxtD1 ALA 11 HA 0.02 0.03 0.42 -0.75 4.34 4.06 1dxtD1 ALA 11 HB3 0.00 0.07 0.07 -0.04 1.41 1.51 1dxtD1 VAL 12 H -0.04 0.40 -0.16 -0.55 8.24 7.89 1dxtD1 VAL 12 HA -0.02 0.01 0.47 -0.75 4.13 3.84 1dxtD1 VAL 12 HB -0.17 0.12 0.27 -0.04 2.12 2.31 1dxtD1 VAL 12 HG13 -0.36 -0.01 -0.10 -0.04 0.97 0.46 1dxtD1 VAL 12 HG23 -0.53 0.03 -0.00 -0.04 0.95 0.40 1dxtD1 THR 13 H -0.01 0.66 0.01 -0.55 8.28 8.38 1dxtD1 THR 13 HA 0.11 0.03 0.38 -0.75 4.39 4.16 1dxtD1 THR 13 HB 0.01 0.01 0.10 -0.04 4.32 4.39 1dxtD1 THR 13 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.09 1dxtD1 ALA 14 H 0.06 0.55 -0.23 -0.55 8.40 8.22 1dxtD1 ALA 14 HA 0.05 0.01 0.40 -0.75 4.34 4.04 1dxtD1 ALA 14 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1dxtD1 LEU 15 H 0.13 0.45 -0.22 -0.55 8.37 8.18 1dxtD1 LEU 15 HA -0.16 0.02 0.42 -0.75 4.35 3.88 1dxtD1 LEU 15 HB2 0.12 0.16 0.16 -0.04 1.64 2.05 1dxtD1 LEU 15 HB3 0.27 0.05 0.05 -0.04 1.64 1.97 1dxtD1 LEU 15 HG 0.02 -0.01 -0.03 -0.04 1.64 1.59 1dxtD1 LEU 15 HD13 -0.26 -0.01 -0.11 -0.04 0.93 0.51 1dxtD1 LEU 15 HD23 -0.86 -0.01 -0.03 -0.04 0.89 -0.05 1dxtD1 TRP 16 H 0.38 0.56 -0.14 -0.55 7.97 8.23 1dxtD1 TRP 16 HA 0.09 -0.03 0.40 -0.75 4.62 4.33 1dxtD1 TRP 16 HB2 0.20 0.08 0.10 -0.04 3.23 3.57 1dxtD1 TRP 16 HB3 0.08 0.06 0.07 -0.04 3.23 3.40 1dxtD1 TRP 16 HD1 0.07 0.03 -0.07 -0.04 7.22 7.21 1dxtD1 TRP 16 HE1 0.13 -0.03 0.01 -0.04 10.20 10.27 1dxtD1 TRP 16 HE3 0.33 0.02 -0.05 -0.04 7.59 7.85 1dxtD1 TRP 16 HZ2 0.24 0.05 -0.04 -0.04 7.44 7.65 1dxtD1 TRP 16 HZ3 0.11 -0.01 -0.07 -0.04 7.13 7.12 1dxtD1 TRP 16 HH2 -0.05 -0.02 -0.07 -0.04 7.19 7.00 1dxtD1 GLY 17 H 0.15 0.43 -0.35 -0.55 8.43 8.10 1dxtD1 GLY 17 HA2 0.07 -0.02 0.34 -0.51 4.01 3.89 1dxtD1 GLY 17 HA3 0.06 0.03 0.27 -0.51 4.01 3.86 1dxtD1 LYS 18 H -0.03 0.41 -0.46 -0.55 8.42 7.79 1dxtD1 LYS 18 HA 0.02 0.09 0.72 -0.75 4.32 4.40 1dxtD1 LYS 18 HB2 0.05 0.10 0.02 -0.04 1.87 1.99 1dxtD1 LYS 18 HB3 0.21 -0.09 0.12 -0.04 1.79 1.99 1dxtD1 LYS 18 HG2 0.05 -0.06 -0.03 -0.04 1.46 1.37 1dxtD1 LYS 18 HG3 -0.00 0.14 0.03 -0.04 1.46 1.59 1dxtD1 LYS 18 HD2 -0.11 0.00 0.02 -0.04 1.69 1.56 1dxtD1 LYS 18 HD3 0.09 -0.06 0.00 -0.04 1.68 1.67 1dxtD1 LYS 18 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1dxtD1 LYS 18 HE3 -0.04 0.13 -0.13 -0.04 2.99 2.91 1dxtD1 VAL 19 H -0.24 0.53 -0.19 -0.55 8.24 7.79 1dxtD1 VAL 19 HA -0.20 0.03 0.62 -0.75 4.13 3.82 1dxtD1 VAL 19 HB -1.09 0.19 0.15 -0.04 2.12 1.32 1dxtD1 VAL 19 HG13 -0.79 -0.06 -0.32 -0.04 0.97 -0.24 1dxtD1 VAL 19 HG23 -0.37 0.04 -0.07 -0.04 0.95 0.51 1dxtD1 ASN 20 H -0.25 0.19 0.14 -0.55 8.53 8.06 1dxtD1 ASN 20 HA -0.11 0.17 0.65 -0.75 4.76 4.72 1dxtD1 ASN 20 HB2 -0.07 0.15 0.10 -0.04 2.88 3.02 1dxtD1 ASN 20 HB3 -0.12 -0.01 0.23 -0.04 2.79 2.85 1dxtD1 ASN 20 HD21 -0.03 0.02 0.02 -0.04 7.03 7.00 1dxtD1 ASN 20 HD22 -0.04 0.10 0.04 -0.04 7.74 7.81 1dxtD1 VAL 21 H -0.12 0.35 0.06 -0.55 8.24 7.98 1dxtD1 VAL 21 HA -0.14 0.06 0.28 -0.75 4.13 3.57 1dxtD1 VAL 21 HB -0.00 0.01 0.11 -0.04 2.12 2.19 1dxtD1 VAL 21 HG13 0.08 -0.01 -0.18 -0.04 0.97 0.82 1dxtD1 VAL 21 HG23 0.06 0.05 -0.04 -0.04 0.95 0.98 1dxtD1 ASP 22 H -0.04 0.10 -0.23 -0.55 8.40 7.68 1dxtD1 ASP 22 HA -0.01 0.09 0.42 -0.75 4.63 4.37 1dxtD1 ASP 22 HB2 -0.03 -0.06 0.07 -0.04 2.71 2.65 1dxtD1 ASP 22 HB3 -0.02 0.07 -0.04 -0.04 2.70 2.67 1dxtD1 GLU 23 H -0.06 0.09 -0.16 -0.55 8.60 7.92 1dxtD1 GLU 23 HA -0.04 0.10 0.45 -0.75 4.29 4.05 1dxtD1 GLU 23 HB2 -0.05 -0.05 0.11 -0.04 2.09 2.06 1dxtD1 GLU 23 HB3 -0.09 0.07 0.09 -0.04 1.99 2.02 1dxtD1 GLU 23 HG2 -0.03 0.01 -0.04 -0.04 2.34 2.23 1dxtD1 GLU 23 HG3 -0.03 0.00 0.04 -0.04 2.34 2.31 1dxtD1 VAL 24 H -0.14 0.59 -0.03 -0.55 8.24 8.11 1dxtD1 VAL 24 HA -0.11 0.05 0.46 -0.75 4.13 3.77 1dxtD1 VAL 24 HB -0.22 0.06 0.00 -0.04 2.12 1.93 1dxtD1 VAL 24 HG13 -0.14 0.00 -0.14 -0.04 0.97 0.64 1dxtD1 VAL 24 HG23 -0.35 0.00 -0.01 -0.04 0.95 0.55 1dxtD1 GLY 25 H -0.05 0.49 -0.31 -0.55 8.43 8.01 1dxtD1 GLY 25 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.83 1dxtD1 GLY 25 HA3 -0.00 0.21 0.08 -0.51 4.01 3.78 1dxtD1 GLY 26 H -0.03 0.44 -0.21 -0.55 8.43 8.09 1dxtD1 GLY 26 HA2 -0.01 0.03 0.39 -0.51 4.01 3.91 1dxtD1 GLY 26 HA3 -0.02 0.09 0.32 -0.51 4.01 3.90 1dxtD1 GLU 27 H -0.03 0.41 -0.27 -0.55 8.60 8.17 1dxtD1 GLU 27 HA -0.02 0.03 0.33 -0.75 4.29 3.88 1dxtD1 GLU 27 HB2 -0.03 0.14 0.18 -0.04 2.09 2.33 1dxtD1 GLU 27 HB3 -0.02 -0.02 -0.10 -0.04 1.99 1.81 1dxtD1 GLU 27 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1dxtD1 GLU 27 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 1dxtD1 ALA 28 H -0.03 0.71 -0.07 -0.55 8.40 8.46 1dxtD1 ALA 28 HA -0.02 -0.00 0.39 -0.75 4.34 3.95 1dxtD1 ALA 28 HB3 -0.03 0.01 0.07 -0.04 1.41 1.41 1dxtD1 LEU 29 H -0.01 0.66 -0.05 -0.55 8.37 8.43 1dxtD1 LEU 29 HA 0.02 -0.01 0.44 -0.75 4.35 4.05 1dxtD1 LEU 29 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 1dxtD1 LEU 29 HB3 -0.00 0.12 0.10 -0.04 1.64 1.82 1dxtD1 LEU 29 HG -0.09 -0.02 -0.17 -0.04 1.64 1.32 1dxtD1 LEU 29 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 1dxtD1 LEU 29 HD23 0.04 0.03 -0.06 -0.04 0.89 0.86 1dxtD1 GLY 30 H -0.02 0.60 -0.21 -0.55 8.43 8.25 1dxtD1 GLY 30 HA2 -0.03 -0.00 0.31 -0.51 4.01 3.79 1dxtD1 GLY 30 HA3 -0.02 0.12 0.21 -0.51 4.01 3.81 1dxtD1 ARG 31 H -0.03 0.65 -0.15 -0.55 8.46 8.38 1dxtD1 ARG 31 HA -0.07 -0.01 0.44 -0.75 4.34 3.95 1dxtD1 ARG 31 HB2 -0.04 0.14 0.13 -0.04 1.90 2.09 1dxtD1 ARG 31 HB3 -0.06 -0.07 0.02 -0.04 1.80 1.64 1dxtD1 ARG 31 HG2 -0.08 -0.07 0.02 -0.04 1.67 1.50 1dxtD1 ARG 31 HG3 -0.05 0.01 0.03 -0.04 1.67 1.62 1dxtD1 ARG 31 HD2 -0.04 0.04 -0.08 -0.04 3.22 3.09 1dxtD1 ARG 31 HD3 -0.06 -0.02 -0.05 -0.04 3.22 3.05 1dxtD1 LEU 32 H -0.01 0.53 -0.27 -0.55 8.37 8.07 1dxtD1 LEU 32 HA 0.08 -0.03 0.37 -0.75 4.35 4.02 1dxtD1 LEU 32 HB2 0.06 0.00 0.07 -0.04 1.64 1.73 1dxtD1 LEU 32 HB3 0.04 0.21 0.15 -0.04 1.64 2.00 1dxtD1 LEU 32 HG 0.05 0.01 -0.26 -0.04 1.64 1.40 1dxtD1 LEU 32 HD13 0.09 -0.03 -0.10 -0.04 0.93 0.85 1dxtD1 LEU 32 HD23 0.12 -0.01 -0.05 -0.04 0.89 0.91 1dxtD1 LEU 33 H -0.02 0.50 -0.22 -0.55 8.37 8.08 1dxtD1 LEU 33 HA -0.03 0.01 0.27 -0.75 4.35 3.85 1dxtD1 LEU 33 HB2 -0.03 0.15 0.11 -0.04 1.64 1.83 1dxtD1 LEU 33 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.52 1dxtD1 LEU 33 HG 0.06 -0.05 -0.06 -0.04 1.64 1.54 1dxtD1 LEU 33 HD13 0.10 0.01 -0.18 -0.04 0.93 0.82 1dxtD1 LEU 33 HD23 -0.17 0.00 -0.09 -0.04 0.89 0.59 1dxtD1 VAL 34 H -0.08 0.28 -0.48 -0.55 8.24 7.41 1dxtD1 VAL 34 HA -0.07 0.08 0.49 -0.75 4.13 3.87 1dxtD1 VAL 34 HB -0.09 0.05 0.13 -0.04 2.12 2.17 1dxtD1 VAL 34 HG13 -0.08 -0.03 -0.12 -0.04 0.97 0.70 1dxtD1 VAL 34 HG23 -0.05 0.05 -0.04 -0.04 0.95 0.88 1dxtD1 VAL 35 H -0.21 0.68 0.05 -0.55 8.24 8.21 1dxtD1 VAL 35 HA -0.32 0.03 0.54 -0.75 4.13 3.62 1dxtD1 VAL 35 HB -0.51 0.08 0.10 -0.04 2.12 1.75 1dxtD1 VAL 35 HG13 -0.88 -0.03 -0.05 -0.04 0.97 -0.03 1dxtD1 VAL 35 HG23 -0.19 -0.01 0.04 -0.04 0.95 0.75 1dxtD1 TYR 36 H -0.34 0.59 -0.22 -0.55 8.29 7.77 1dxtD1 TYR 36 HA -1.04 0.13 0.75 -0.75 4.56 3.65 1dxtD1 TYR 36 HB2 -0.60 0.07 0.19 -0.04 3.06 2.69 1dxtD1 TYR 36 HB3 -1.66 -0.10 0.11 -0.04 2.98 1.28 1dxtD1 TYR 36 HD2 -0.21 0.02 0.01 -0.04 7.15 6.93 1dxtD1 TYR 36 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.79 1dxtD1 PRO 37 HA -0.09 0.32 0.41 -0.51 4.44 4.57 1dxtD1 PRO 37 HB2 0.06 -0.05 0.00 -0.04 2.28 2.25 1dxtD1 PRO 37 HB3 -0.02 0.16 0.12 -0.04 2.02 2.23 1dxtD1 PRO 37 HG2 0.17 -0.07 0.03 -0.04 2.03 2.13 1dxtD1 PRO 37 HG3 0.02 0.07 0.03 -0.04 2.03 2.11 1dxtD1 PRO 37 HD2 -0.18 0.09 0.02 -0.04 3.68 3.57 1dxtD1 PRO 37 HD3 -0.19 0.39 -0.49 -0.04 3.65 3.32 1dxtD1 TRP 38 H -0.05 0.12 -0.37 -0.55 7.97 7.12 1dxtD1 TRP 38 HA -0.00 0.09 0.42 -0.75 4.62 4.37 1dxtD1 TRP 38 HB2 -0.01 0.01 0.06 -0.04 3.23 3.25 1dxtD1 TRP 38 HB3 0.01 0.02 0.07 -0.04 3.23 3.29 1dxtD1 TRP 38 HD1 0.03 -0.01 -0.19 -0.04 7.22 7.01 1dxtD1 TRP 38 HE1 -0.01 -0.02 -0.06 -0.04 10.20 10.07 1dxtD1 TRP 38 HE3 0.06 -0.01 0.00 -0.04 7.59 7.60 1dxtD1 TRP 38 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 1dxtD1 TRP 38 HZ3 0.10 0.05 0.05 -0.04 7.13 7.29 1dxtD1 TRP 38 HH2 0.25 0.03 0.03 -0.04 7.19 7.46 1dxtD1 THR 39 H -0.38 0.59 -0.32 -0.55 8.28 7.62 1dxtD1 THR 39 HA 0.15 0.02 0.44 -0.75 4.39 4.24 1dxtD1 THR 39 HB 0.18 -0.07 0.03 -0.04 4.32 4.42 1dxtD1 THR 39 HG23 -0.21 -0.03 0.02 -0.04 1.22 0.96 1dxtD1 GLN 40 H 0.03 0.60 -0.46 -0.55 8.47 8.09 1dxtD1 GLN 40 HA 0.24 0.02 0.43 -0.75 4.36 4.30 1dxtD1 GLN 40 HB2 0.04 0.15 0.08 -0.04 2.15 2.38 1dxtD1 GLN 40 HB3 0.06 -0.09 0.05 -0.04 2.02 2.01 1dxtD1 GLN 40 HG2 0.06 -0.10 0.03 -0.04 2.40 2.35 1dxtD1 GLN 40 HG3 0.02 0.02 0.11 -0.04 2.39 2.51 1dxtD1 GLN 40 HE21 0.00 -0.07 0.06 -0.04 6.97 6.92 1dxtD1 GLN 40 HE22 -0.02 0.63 0.15 -0.04 7.69 8.41 1dxtD1 ARG 41 H -0.11 0.45 -0.47 -0.55 8.46 7.78 1dxtD1 ARG 41 HA -0.15 0.02 0.36 -0.75 4.34 3.81 1dxtD1 ARG 41 HB2 -0.30 -0.04 0.12 -0.04 1.90 1.64 1dxtD1 ARG 41 HB3 -0.17 0.08 0.15 -0.04 1.80 1.81 1dxtD1 ARG 41 HG2 -0.87 -0.01 0.01 -0.04 1.67 0.76 1dxtD1 ARG 41 HG3 -1.51 0.02 -0.24 -0.04 1.67 -0.10 1dxtD1 ARG 41 HD2 -0.13 0.09 0.05 -0.04 3.22 3.19 1dxtD1 ARG 41 HD3 -0.46 -0.06 0.01 -0.04 3.22 2.66 1dxtD1 PHE 42 H -0.33 0.35 -0.42 -0.55 8.34 7.39 1dxtD1 PHE 42 HA -0.30 0.20 0.75 -0.75 4.62 4.52 1dxtD1 PHE 42 HB2 -1.28 0.04 0.00 -0.04 3.15 1.88 1dxtD1 PHE 42 HB3 -0.72 -0.01 0.12 -0.04 3.06 2.41 1dxtD1 PHE 42 HD2 -0.15 0.14 0.04 -0.04 7.28 7.28 1dxtD1 PHE 42 HE2 -0.00 0.12 0.03 -0.04 7.38 7.49 1dxtD1 PHE 42 HZ -0.00 -0.15 0.12 -0.04 7.32 7.25 1dxtD1 PHE 43 H -0.13 0.55 -0.31 -0.55 8.34 7.89 1dxtD1 PHE 43 HA -0.47 0.15 0.81 -0.75 4.62 4.36 1dxtD1 PHE 43 HB2 -0.24 0.10 0.05 -0.04 3.15 3.02 1dxtD1 PHE 43 HB3 -0.90 -0.08 0.10 -0.04 3.06 2.13 1dxtD1 PHE 43 HD2 -0.80 0.02 -0.07 -0.04 7.28 6.38 1dxtD1 PHE 43 HE2 -0.22 0.01 -0.08 -0.04 7.38 7.05 1dxtD1 PHE 43 HZ 0.14 -0.02 -0.08 -0.04 7.32 7.32 1dxtD1 GLU 44 H -0.06 0.26 -0.18 -0.55 8.60 8.07 1dxtD1 GLU 44 HA 0.03 0.11 0.40 -0.75 4.29 4.07 1dxtD1 GLU 44 HB2 -0.00 0.00 0.03 -0.04 2.09 2.08 1dxtD1 GLU 44 HB3 0.02 -0.02 0.00 -0.04 1.99 1.95 1dxtD1 GLU 44 HG2 -0.06 0.13 0.04 -0.04 2.34 2.41 1dxtD1 GLU 44 HG3 -0.03 0.00 0.03 -0.04 2.34 2.31 1dxtD1 SER 45 H 0.07 0.11 -0.36 -0.55 8.46 7.75 1dxtD1 SER 45 HA 0.11 0.16 0.67 -0.75 4.49 4.68 1dxtD1 SER 45 HB2 0.11 0.00 0.12 -0.04 3.95 4.14 1dxtD1 SER 45 HB3 0.09 0.00 0.02 -0.04 3.93 4.00 1dxtD1 PHE 46 H 0.31 0.54 -0.40 -0.55 8.34 8.24 1dxtD1 PHE 46 HA 0.04 0.06 0.51 -0.75 4.62 4.48 1dxtD1 PHE 46 HB2 0.10 0.33 0.03 -0.04 3.15 3.57 1dxtD1 PHE 46 HB3 0.01 -0.09 -0.08 -0.04 3.06 2.86 1dxtD1 PHE 46 HD2 -0.04 -0.04 -0.23 -0.04 7.28 6.93 1dxtD1 PHE 46 HE2 -0.13 -0.00 -0.08 -0.04 7.38 7.12 1dxtD1 PHE 46 HZ -0.25 -0.01 -0.04 -0.04 7.32 6.98 1dxtD1 GLY 47 H 0.15 0.24 -0.26 -0.55 8.43 8.01 1dxtD1 GLY 47 HA2 0.06 0.03 0.20 -0.51 4.01 3.79 1dxtD1 GLY 47 HA3 0.06 0.13 0.83 -0.51 4.01 4.52 1dxtD1 ASP 48 H 0.04 0.15 0.15 -0.55 8.40 8.19 1dxtD1 ASP 48 HA 0.04 0.03 0.58 -0.75 4.63 4.53 1dxtD1 ASP 48 HB2 0.02 0.03 0.13 -0.04 2.71 2.85 1dxtD1 ASP 48 HB3 0.02 0.06 0.17 -0.04 2.70 2.90 1dxtD1 LEU 49 H 0.04 0.21 0.18 -0.55 8.37 8.25 1dxtD1 LEU 49 HA 0.03 0.15 0.61 -0.75 4.35 4.38 1dxtD1 LEU 49 HB2 0.05 0.04 0.01 -0.04 1.64 1.70 1dxtD1 LEU 49 HB3 0.04 0.03 0.10 -0.04 1.64 1.77 1dxtD1 LEU 49 HG 0.10 0.12 -0.48 -0.04 1.64 1.34 1dxtD1 LEU 49 HD13 0.10 0.01 -0.07 -0.04 0.93 0.93 1dxtD1 LEU 49 HD23 0.09 0.05 -0.22 -0.04 0.89 0.76 1dxtD1 SER 50 H 0.02 0.03 -0.06 -0.55 8.46 7.91 1dxtD1 SER 50 HA 0.01 0.15 0.39 -0.75 4.49 4.29 1dxtD1 SER 50 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 1dxtD1 SER 50 HB3 0.02 -0.03 0.10 -0.04 3.93 3.98 1dxtD1 THR 51 H 0.00 0.14 -0.11 -0.55 8.28 7.76 1dxtD1 THR 51 HA -0.01 0.28 0.65 -0.75 4.39 4.56 1dxtD1 THR 51 HB -0.01 0.06 0.09 -0.04 4.32 4.43 1dxtD1 THR 51 HG23 0.00 0.02 -0.25 -0.04 1.22 0.95 1dxtD1 PRO 52 HA -0.03 0.15 0.36 -0.51 4.44 4.41 1dxtD1 PRO 52 HB2 -0.03 0.01 0.03 -0.04 2.28 2.25 1dxtD1 PRO 52 HB3 -0.04 0.09 0.06 -0.04 2.02 2.09 1dxtD1 PRO 52 HG2 -0.03 0.07 0.08 -0.04 2.03 2.11 1dxtD1 PRO 52 HG3 -0.03 0.13 0.07 -0.04 2.03 2.16 1dxtD1 PRO 52 HD2 -0.01 0.08 0.20 -0.04 3.68 3.90 1dxtD1 PRO 52 HD3 -0.02 0.23 0.21 -0.04 3.65 4.04 1dxtD1 ASP 53 H -0.01 0.13 -0.20 -0.55 8.40 7.77 1dxtD1 ASP 53 HA -0.01 0.12 0.45 -0.75 4.63 4.43 1dxtD1 ASP 53 HB2 -0.01 -0.03 0.03 -0.04 2.71 2.67 1dxtD1 ASP 53 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.68 1dxtD1 ALA 54 H -0.00 0.05 -0.34 -0.55 8.40 7.56 1dxtD1 ALA 54 HA -0.00 0.08 0.39 -0.75 4.34 4.05 1dxtD1 ALA 54 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 1dxtD1 VAL 55 H -0.00 0.49 -0.12 -0.55 8.24 8.06 1dxtD1 VAL 55 HA 0.01 0.06 0.42 -0.75 4.13 3.87 1dxtD1 VAL 55 HB -0.02 0.02 0.07 -0.04 2.12 2.16 1dxtD1 VAL 55 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.79 1dxtD1 VAL 55 HG23 0.00 0.00 -0.09 -0.04 0.95 0.82 1dxtD1 MET 56 H -0.01 0.57 -0.10 -0.55 8.47 8.38 1dxtD1 MET 56 HA -0.02 0.03 0.38 -0.75 4.52 4.16 1dxtD1 MET 56 HB2 -0.02 0.02 0.06 -0.04 2.15 2.17 1dxtD1 MET 56 HB3 -0.02 -0.04 0.02 -0.04 2.03 1.95 1dxtD1 MET 56 HG2 -0.03 0.22 0.05 -0.04 2.63 2.83 1dxtD1 MET 56 HG3 -0.03 -0.06 -0.04 -0.04 2.56 2.40 1dxtD1 MET 56 HE3 -0.03 0.03 0.01 -0.04 2.10 2.07 1dxtD1 GLY 57 H -0.01 0.41 -0.33 -0.55 8.43 7.95 1dxtD1 GLY 57 HA2 -0.02 0.07 0.56 -0.51 4.01 4.11 1dxtD1 GLY 57 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.76 1dxtD1 ASN 58 H -0.01 0.40 -0.37 -0.55 8.53 8.00 1dxtD1 ASN 58 HA -0.02 0.06 0.61 -0.75 4.76 4.66 1dxtD1 ASN 58 HB2 0.01 0.31 0.20 -0.04 2.88 3.36 1dxtD1 ASN 58 HB3 0.01 0.00 0.22 -0.04 2.79 2.98 1dxtD1 ASN 58 HD21 0.06 0.31 -0.01 -0.04 7.03 7.35 1dxtD1 ASN 58 HD22 0.04 0.29 -0.06 -0.04 7.74 7.97 1dxtD1 PRO 59 HA -0.05 0.10 0.55 -0.51 4.44 4.53 1dxtD1 PRO 59 HB2 -0.05 0.00 0.03 -0.04 2.28 2.21 1dxtD1 PRO 59 HB3 -0.04 0.07 0.14 -0.04 2.02 2.16 1dxtD1 PRO 59 HG2 -0.06 -0.02 0.15 -0.04 2.03 2.05 1dxtD1 PRO 59 HG3 -0.04 0.06 0.13 -0.04 2.03 2.14 1dxtD1 PRO 59 HD2 -0.04 0.07 0.33 -0.04 3.68 4.01 1dxtD1 PRO 59 HD3 -0.03 0.31 0.34 -0.04 3.65 4.23 1dxtD1 LYS 60 H -0.15 0.23 -0.04 -0.55 8.42 7.90 1dxtD1 LYS 60 HA -0.30 0.07 0.53 -0.75 4.32 3.87 1dxtD1 LYS 60 HB2 -0.43 0.16 0.15 -0.04 1.87 1.71 1dxtD1 LYS 60 HB3 -1.32 0.00 0.03 -0.04 1.79 0.45 1dxtD1 LYS 60 HG2 -0.28 -0.01 0.04 -0.04 1.46 1.17 1dxtD1 LYS 60 HG3 -0.18 -0.08 0.04 -0.04 1.46 1.20 1dxtD1 LYS 60 HD2 -0.08 -0.00 0.04 -0.04 1.69 1.60 1dxtD1 LYS 60 HD3 -0.15 0.03 0.11 -0.04 1.68 1.63 1dxtD1 LYS 60 HE2 -0.08 -0.04 0.01 -0.04 2.99 2.83 1dxtD1 LYS 60 HE3 -0.04 -0.05 0.01 -0.04 2.99 2.86 1dxtD1 VAL 61 H -0.13 0.16 -0.29 -0.55 8.24 7.43 1dxtD1 VAL 61 HA 0.11 0.02 0.43 -0.75 4.13 3.94 1dxtD1 VAL 61 HB -0.01 0.21 0.15 -0.04 2.12 2.43 1dxtD1 VAL 61 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.79 1dxtD1 VAL 61 HG23 0.12 -0.00 -0.00 -0.04 0.95 1.02 1dxtD1 LYS 62 H -0.05 0.51 -0.16 -0.55 8.42 8.17 1dxtD1 LYS 62 HA -0.01 -0.02 0.42 -0.75 4.32 3.96 1dxtD1 LYS 62 HB2 -0.04 0.07 0.19 -0.04 1.87 2.05 1dxtD1 LYS 62 HB3 -0.02 -0.07 0.00 -0.04 1.79 1.66 1dxtD1 LYS 62 HG2 -0.02 -0.09 0.04 -0.04 1.46 1.35 1dxtD1 LYS 62 HG3 -0.03 0.24 0.01 -0.04 1.46 1.64 1dxtD1 LYS 62 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.53 1dxtD1 LYS 62 HD3 -0.02 -0.10 -0.01 -0.04 1.68 1.51 1dxtD1 LYS 62 HE2 -0.02 0.39 0.07 -0.04 2.99 3.38 1dxtD1 LYS 62 HE3 -0.02 -0.00 -0.08 -0.04 2.99 2.84 1dxtD1 ALA 63 H -0.06 0.57 -0.20 -0.55 8.40 8.16 1dxtD1 ALA 63 HA -0.00 -0.00 0.41 -0.75 4.34 3.99 1dxtD1 ALA 63 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 1dxtD1 HIS 64 H 0.06 0.60 -0.14 -0.55 8.41 8.39 1dxtD1 HIS 64 HA 0.10 0.00 0.42 -0.75 4.63 4.40 1dxtD1 HIS 64 HB2 0.23 0.10 0.12 -0.04 3.26 3.67 1dxtD1 HIS 64 HB3 0.17 0.05 0.10 -0.04 3.20 3.47 1dxtD1 HIS 64 HD2 0.12 0.02 -0.10 -0.04 6.97 6.96 1dxtD1 HIS 64 HE1 0.22 0.00 -0.03 -0.04 7.75 7.91 1dxtD1 GLY 65 H 0.06 0.75 -0.14 -0.55 8.43 8.56 1dxtD1 GLY 65 HA2 -0.02 -0.02 0.32 -0.51 4.01 3.78 1dxtD1 GLY 65 HA3 -0.00 0.15 -0.05 -0.51 4.01 3.60 1dxtD1 LYS 66 H 0.00 0.49 -0.39 -0.55 8.42 7.97 1dxtD1 LYS 66 HA 0.02 0.02 0.42 -0.75 4.32 4.02 1dxtD1 LYS 66 HB2 0.00 0.09 0.16 -0.04 1.87 2.09 1dxtD1 LYS 66 HB3 0.02 0.26 0.17 -0.04 1.79 2.20 1dxtD1 LYS 66 HG2 0.03 -0.02 -0.19 -0.04 1.46 1.23 1dxtD1 LYS 66 HG3 0.02 -0.14 -0.02 -0.04 1.46 1.28 1dxtD1 LYS 66 HD2 0.00 -0.06 0.00 -0.04 1.69 1.60 1dxtD1 LYS 66 HD3 0.01 0.08 0.02 -0.04 1.68 1.75 1dxtD1 LYS 66 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1dxtD1 LYS 66 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.90 1dxtD1 LYS 67 H 0.00 0.46 -0.15 -0.55 8.42 8.17 1dxtD1 LYS 67 HA 0.05 -0.00 0.43 -0.75 4.32 4.05 1dxtD1 LYS 67 HB2 0.06 0.10 0.17 -0.04 1.87 2.16 1dxtD1 LYS 67 HB3 -0.04 0.06 0.10 -0.04 1.79 1.88 1dxtD1 LYS 67 HG2 0.08 -0.05 -0.00 -0.04 1.46 1.44 1dxtD1 LYS 67 HG3 0.07 -0.03 0.05 -0.04 1.46 1.51 1dxtD1 LYS 67 HD2 0.12 0.01 -0.01 -0.04 1.69 1.77 1dxtD1 LYS 67 HD3 0.17 0.01 -0.02 -0.04 1.68 1.80 1dxtD1 LYS 67 HE2 0.09 -0.02 -0.02 -0.04 2.99 3.00 1dxtD1 LYS 67 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.00 1dxtD1 VAL 68 H -0.11 0.67 -0.08 -0.55 8.24 8.17 1dxtD1 VAL 68 HA 0.05 0.01 0.46 -0.75 4.13 3.90 1dxtD1 VAL 68 HB -0.07 0.11 0.13 -0.04 2.12 2.26 1dxtD1 VAL 68 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 1dxtD1 VAL 68 HG23 -0.26 0.03 -0.01 -0.04 0.95 0.66 1dxtD1 LEU 69 H 0.06 0.60 -0.11 -0.55 8.37 8.37 1dxtD1 LEU 69 HA 0.25 0.03 0.53 -0.75 4.35 4.40 1dxtD1 LEU 69 HB2 0.09 0.21 0.19 -0.04 1.64 2.09 1dxtD1 LEU 69 HB3 0.23 -0.05 -0.03 -0.04 1.64 1.76 1dxtD1 LEU 69 HG 0.03 -0.02 -0.02 -0.04 1.64 1.59 1dxtD1 LEU 69 HD13 0.26 -0.02 -0.07 -0.04 0.93 1.07 1dxtD1 LEU 69 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.72 1dxtD1 GLY 70 H 0.13 0.51 -0.30 -0.55 8.43 8.22 1dxtD1 GLY 70 HA2 0.20 0.01 0.52 -0.51 4.01 4.23 1dxtD1 GLY 70 HA3 0.13 0.12 0.31 -0.51 4.01 4.05 1dxtD1 ALA 71 H 0.15 0.52 -0.16 -0.55 8.40 8.37 1dxtD1 ALA 71 HA 0.12 0.01 0.40 -0.75 4.34 4.12 1dxtD1 ALA 71 HB3 0.18 0.03 0.11 -0.04 1.41 1.70 1dxtD1 PHE 72 H 0.31 0.47 -0.23 -0.55 8.34 8.33 1dxtD1 PHE 72 HA 0.14 -0.01 0.37 -0.75 4.62 4.37 1dxtD1 PHE 72 HB2 0.04 0.04 0.08 -0.04 3.15 3.27 1dxtD1 PHE 72 HB3 0.14 0.09 0.17 -0.04 3.06 3.42 1dxtD1 PHE 72 HD2 -0.20 0.04 -0.15 -0.04 7.28 6.93 1dxtD1 PHE 72 HE2 -0.49 -0.01 -0.07 -0.04 7.38 6.77 1dxtD1 PHE 72 HZ -0.07 -0.03 -0.09 -0.04 7.32 7.09 1dxtD1 SER 73 H 0.33 0.54 -0.31 -0.55 8.46 8.47 1dxtD1 SER 73 HA -0.11 -0.01 0.36 -0.75 4.49 3.98 1dxtD1 SER 73 HB2 0.27 0.12 0.13 -0.04 3.95 4.43 1dxtD1 SER 73 HB3 0.43 -0.06 0.03 -0.04 3.93 4.29 1dxtD1 ASP 74 H 0.08 0.44 -0.24 -0.55 8.40 8.13 1dxtD1 ASP 74 HA 0.02 0.01 0.41 -0.75 4.63 4.31 1dxtD1 ASP 74 HB2 -0.04 0.15 0.11 -0.04 2.71 2.88 1dxtD1 ASP 74 HB3 -0.00 -0.05 0.05 -0.04 2.70 2.65 1dxtD1 GLY 75 H -0.04 0.46 -0.30 -0.55 8.43 8.01 1dxtD1 GLY 75 HA2 -0.15 -0.00 0.29 -0.51 4.01 3.64 1dxtD1 GLY 75 HA3 0.03 0.07 0.23 -0.51 4.01 3.83 1dxtD1 LEU 76 H -0.32 0.41 -0.43 -0.55 8.37 7.50 1dxtD1 LEU 76 HA -0.33 -0.04 0.38 -0.75 4.35 3.61 1dxtD1 LEU 76 HB2 -0.48 0.30 0.21 -0.04 1.64 1.63 1dxtD1 LEU 76 HB3 -0.34 -0.05 -0.01 -0.04 1.64 1.21 1dxtD1 LEU 76 HG -0.53 -0.05 -0.02 -0.04 1.64 1.00 1dxtD1 LEU 76 HD13 -0.56 -0.01 -0.05 -0.04 0.93 0.26 1dxtD1 LEU 76 HD23 -1.61 0.02 -0.05 -0.04 0.89 -0.79 1dxtD1 ALA 77 H -0.18 0.41 -0.46 -0.55 8.40 7.61 1dxtD1 ALA 77 HA -0.25 0.03 0.52 -0.75 4.34 3.89 1dxtD1 ALA 77 HB3 -0.31 0.04 0.10 -0.04 1.41 1.20 1dxtD1 HIS 78 H -0.16 0.54 -0.47 -0.55 8.41 7.77 1dxtD1 HIS 78 HA -0.10 0.16 0.89 -0.75 4.63 4.83 1dxtD1 HIS 78 HB2 -0.17 0.04 0.05 -0.04 3.26 3.14 1dxtD1 HIS 78 HB3 -0.12 -0.10 0.11 -0.04 3.20 3.04 1dxtD1 HIS 78 HD2 -0.08 -0.04 -0.02 -0.04 6.97 6.78 1dxtD1 HIS 78 HE1 -0.09 -0.03 -0.04 -0.04 7.75 7.55 1dxtD1 LEU 79 H -0.13 0.30 -0.19 -0.55 8.37 7.81 1dxtD1 LEU 79 HA -0.10 0.06 0.38 -0.75 4.35 3.95 1dxtD1 LEU 79 HB2 -0.13 0.12 0.10 -0.04 1.64 1.69 1dxtD1 LEU 79 HB3 -0.10 -0.01 -0.02 -0.04 1.64 1.47 1dxtD1 LEU 79 HG -0.12 -0.05 0.03 -0.04 1.64 1.45 1dxtD1 LEU 79 HD13 -0.18 0.01 0.01 -0.04 0.93 0.72 1dxtD1 LEU 79 HD23 -0.16 0.04 0.05 -0.04 0.89 0.78 1dxtD1 ASP 80 H -0.05 0.04 -0.50 -0.55 8.40 7.34 1dxtD1 ASP 80 HA -0.07 0.19 0.63 -0.75 4.63 4.63 1dxtD1 ASP 80 HB2 -0.03 -0.00 -0.02 -0.04 2.71 2.61 1dxtD1 ASP 80 HB3 -0.04 0.01 0.07 -0.04 2.70 2.69 1dxtD1 ASN 81 H -0.02 0.55 -0.24 -0.55 8.53 8.27 1dxtD1 ASN 81 HA -0.06 0.15 0.72 -0.75 4.76 4.82 1dxtD1 ASN 81 HB2 -0.04 0.09 -0.14 -0.04 2.88 2.75 1dxtD1 ASN 81 HB3 -0.05 0.02 0.13 -0.04 2.79 2.85 1dxtD1 ASN 81 HD21 -0.06 -0.00 0.05 -0.04 7.03 6.98 1dxtD1 ASN 81 HD22 -0.06 0.17 0.11 -0.04 7.74 7.92 1dxtD1 LEU 82 H -0.05 0.29 -0.11 -0.55 8.37 7.96 1dxtD1 LEU 82 HA 0.03 0.08 0.40 -0.75 4.35 4.11 1dxtD1 LEU 82 HB2 -0.03 0.05 0.10 -0.04 1.64 1.72 1dxtD1 LEU 82 HB3 0.08 0.01 -0.04 -0.04 1.64 1.65 1dxtD1 LEU 82 HG -0.04 0.11 0.02 -0.04 1.64 1.69 1dxtD1 LEU 82 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.73 1dxtD1 LEU 82 HD23 0.06 0.00 -0.10 -0.04 0.89 0.82 1dxtD1 LYS 83 H -0.07 0.16 -0.08 -0.55 8.42 7.87 1dxtD1 LYS 83 HA -0.02 0.12 0.41 -0.75 4.32 4.08 1dxtD1 LYS 83 HB2 -0.16 -0.02 0.10 -0.04 1.87 1.76 1dxtD1 LYS 83 HB3 -0.18 0.03 -0.04 -0.04 1.79 1.57 1dxtD1 LYS 83 HG2 -0.61 0.05 0.06 -0.04 1.46 0.92 1dxtD1 LYS 83 HG3 -0.24 -0.02 0.03 -0.04 1.46 1.19 1dxtD1 LYS 83 HD2 -0.34 -0.02 0.01 -0.04 1.69 1.31 1dxtD1 LYS 83 HD3 -1.36 0.02 -0.00 -0.04 1.68 0.30 1dxtD1 LYS 83 HE2 -0.29 0.06 -0.06 -0.04 2.99 2.65 1dxtD1 LYS 83 HE3 -0.19 0.01 -0.03 -0.04 2.99 2.74 1dxtD1 GLY 84 H -0.07 0.09 -0.22 -0.55 8.43 7.68 1dxtD1 GLY 84 HA2 -0.04 0.02 0.35 -0.51 4.01 3.83 1dxtD1 GLY 84 HA3 -0.07 0.03 0.30 -0.51 4.01 3.75 1dxtD1 THR 85 H -0.14 0.53 -0.18 -0.55 8.28 7.95 1dxtD1 THR 85 HA -0.31 -0.02 0.35 -0.75 4.39 3.66 1dxtD1 THR 85 HB -0.45 0.06 0.11 -0.04 4.32 4.01 1dxtD1 THR 85 HG23 -0.71 -0.03 -0.14 -0.04 1.22 0.30 1dxtD1 PHE 86 H -0.00 0.63 -0.14 -0.55 8.34 8.28 1dxtD1 PHE 86 HA -0.05 0.08 0.82 -0.75 4.62 4.71 1dxtD1 PHE 86 HB2 -0.09 0.14 -0.03 -0.04 3.15 3.14 1dxtD1 PHE 86 HB3 -0.09 -0.08 -0.02 -0.04 3.06 2.83 1dxtD1 PHE 86 HD2 -0.10 0.01 -0.00 -0.04 7.28 7.14 1dxtD1 PHE 86 HE2 -0.13 -0.03 -0.09 -0.04 7.38 7.08 1dxtD1 PHE 86 HZ -0.20 0.03 -0.00 -0.04 7.32 7.11 1dxtD1 ALA 87 H 0.01 0.46 -0.23 -0.55 8.40 8.10 1dxtD1 ALA 87 HA 0.09 0.04 0.30 -0.75 4.34 4.02 1dxtD1 ALA 87 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1dxtD1 THR 88 H 0.01 0.21 -0.12 -0.55 8.28 7.83 1dxtD1 THR 88 HA 0.02 0.08 0.53 -0.75 4.39 4.26 1dxtD1 THR 88 HB 0.01 0.02 0.06 -0.04 4.32 4.37 1dxtD1 THR 88 HG23 0.01 0.00 -0.04 -0.04 1.22 1.15 1dxtD1 LEU 89 H 0.09 0.17 -0.13 -0.55 8.37 7.96 1dxtD1 LEU 89 HA 0.17 0.00 0.52 -0.75 4.35 4.29 1dxtD1 LEU 89 HB2 0.23 0.12 0.11 -0.04 1.64 2.05 1dxtD1 LEU 89 HB3 0.23 -0.00 0.03 -0.04 1.64 1.85 1dxtD1 LEU 89 HG 0.11 -0.03 0.04 -0.04 1.64 1.72 1dxtD1 LEU 89 HD13 0.23 0.01 0.01 -0.04 0.93 1.14 1dxtD1 LEU 89 HD23 0.16 -0.00 -0.00 -0.04 0.89 1.00 1dxtD1 SER 90 H 0.12 0.66 -0.17 -0.55 8.46 8.52 1dxtD1 SER 90 HA 0.14 0.14 0.54 -0.75 4.49 4.56 1dxtD1 SER 90 HB2 0.12 0.10 0.12 -0.04 3.95 4.24 1dxtD1 SER 90 HB3 0.11 0.07 0.15 -0.04 3.93 4.22 1dxtD1 GLU 91 H 0.05 0.55 -0.04 -0.55 8.60 8.61 1dxtD1 GLU 91 HA -0.08 0.06 0.45 -0.75 4.29 3.97 1dxtD1 GLU 91 HB2 0.01 0.19 0.28 -0.04 2.09 2.52 1dxtD1 GLU 91 HB3 -0.03 -0.07 -0.02 -0.04 1.99 1.84 1dxtD1 GLU 91 HG2 -0.09 0.01 0.09 -0.04 2.34 2.32 1dxtD1 GLU 91 HG3 -0.02 0.09 0.11 -0.04 2.34 2.47 1dxtD1 LEU 92 H 0.05 0.52 -0.15 -0.55 8.37 8.24 1dxtD1 LEU 92 HA -0.04 -0.03 0.47 -0.75 4.35 4.00 1dxtD1 LEU 92 HB2 0.01 0.01 0.11 -0.04 1.64 1.73 1dxtD1 LEU 92 HB3 0.09 0.12 0.22 -0.04 1.64 2.01 1dxtD1 LEU 92 HG -0.20 0.00 -0.31 -0.04 1.64 1.09 1dxtD1 LEU 92 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.83 1dxtD1 LEU 92 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1dxtD1 HIS 93 H 0.23 0.66 -0.14 -0.55 8.41 8.61 1dxtD1 HIS 93 HA 0.03 -0.04 0.42 -0.75 4.63 4.28 1dxtD1 HIS 93 HB2 0.26 0.21 0.20 -0.04 3.26 3.89 1dxtD1 HIS 93 HB3 0.45 -0.03 0.04 -0.04 3.20 3.62 1dxtD1 HIS 93 HD2 0.23 -0.03 -0.02 -0.04 6.97 7.11 1dxtD1 HIS 93 HE1 0.08 -0.05 -0.02 -0.04 7.75 7.72 1dxtD1 CYS 94 H -0.16 0.41 -0.34 -0.55 8.50 7.87 1dxtD1 CYS 94 HA -0.43 0.06 0.58 -0.75 4.58 4.04 1dxtD1 CYS 94 HB2 -1.93 0.01 0.03 -0.04 2.97 1.05 1dxtD1 CYS 94 HB3 -0.39 0.06 0.15 -0.04 2.97 2.75 1dxtD1 ASP 95 H -0.12 0.67 0.17 -0.55 8.40 8.57 1dxtD1 ASP 95 HA -0.00 0.07 0.45 -0.75 4.63 4.38 1dxtD1 ASP 95 HB2 -0.03 0.04 0.11 -0.04 2.71 2.80 1dxtD1 ASP 95 HB3 0.02 -0.05 0.04 -0.04 2.70 2.67 1dxtD1 LYS 96 H -0.16 0.41 0.07 -0.55 8.42 8.18 1dxtD1 LYS 96 HA -0.17 0.19 0.94 -0.75 4.32 4.53 1dxtD1 LYS 96 HB2 -0.11 0.07 0.11 -0.04 1.87 1.89 1dxtD1 LYS 96 HB3 -0.09 -0.03 -0.00 -0.04 1.79 1.63 1dxtD1 LYS 96 HG2 -0.06 -0.04 -0.04 -0.04 1.46 1.28 1dxtD1 LYS 96 HG3 -0.04 -0.04 0.01 -0.04 1.46 1.34 1dxtD1 LYS 96 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.58 1dxtD1 LYS 96 HD3 -0.03 0.03 0.05 -0.04 1.68 1.69 1dxtD1 LYS 96 HE2 -0.03 0.04 -0.41 -0.04 2.99 2.55 1dxtD1 LYS 96 HE3 -0.01 -0.06 -0.07 -0.04 2.99 2.82 1dxtD1 LEU 97 H -0.24 0.37 0.01 -0.55 8.37 7.97 1dxtD1 LEU 97 HA -0.15 0.15 0.75 -0.75 4.35 4.35 1dxtD1 LEU 97 HB2 -0.16 0.05 0.12 -0.04 1.64 1.60 1dxtD1 LEU 97 HB3 -0.16 -0.03 0.05 -0.04 1.64 1.47 1dxtD1 LEU 97 HG -0.20 0.06 -0.11 -0.04 1.64 1.35 1dxtD1 LEU 97 HD13 -0.46 -0.02 -0.08 -0.04 0.93 0.33 1dxtD1 LEU 97 HD23 -0.10 0.01 -0.12 -0.04 0.89 0.65 1dxtD1 HIS 98 H -0.34 0.22 -0.19 -0.55 8.41 7.55 1dxtD1 HIS 98 HA 0.07 0.16 0.35 -0.75 4.63 4.45 1dxtD1 HIS 98 HB2 0.11 0.09 0.07 -0.04 3.26 3.50 1dxtD1 HIS 98 HB3 0.09 -0.10 0.14 -0.04 3.20 3.29 1dxtD1 HIS 98 HD2 0.03 -0.00 -0.21 -0.04 6.97 6.75 1dxtD1 HIS 98 HE1 -0.00 0.01 0.03 -0.04 7.75 7.74 1dxtD1 VAL 99 H 0.08 0.53 -0.02 -0.55 8.24 8.28 1dxtD1 VAL 99 HA -0.23 0.08 0.79 -0.75 4.13 4.02 1dxtD1 VAL 99 HB 0.08 -0.01 0.05 -0.04 2.12 2.20 1dxtD1 VAL 99 HG13 -0.55 -0.02 -0.21 -0.04 0.97 0.15 1dxtD1 VAL 99 HG23 -0.60 0.00 -0.12 -0.04 0.95 0.19 1dxtD1 ASP 100 H 0.15 0.18 0.14 -0.55 8.40 8.32 1dxtD1 ASP 100 HA -0.02 0.14 0.45 -0.75 4.63 4.45 1dxtD1 ASP 100 HB2 0.11 0.13 0.15 -0.04 2.71 3.05 1dxtD1 ASP 100 HB3 0.07 -0.07 0.18 -0.04 2.70 2.85 1dxtD1 PRO 101 HA -1.19 0.09 0.37 -0.51 4.44 3.20 1dxtD1 PRO 101 HB2 -0.22 -0.00 0.01 -0.04 2.28 2.02 1dxtD1 PRO 101 HB3 -0.22 0.07 0.10 -0.04 2.02 1.94 1dxtD1 PRO 101 HG2 -0.50 0.05 0.10 -0.04 2.03 1.64 1dxtD1 PRO 101 HG3 -1.75 0.14 0.12 -0.04 2.03 0.50 1dxtD1 PRO 101 HD2 -0.20 0.03 0.20 -0.04 3.68 3.68 1dxtD1 PRO 101 HD3 -0.24 0.28 0.27 -0.04 3.65 3.92 1dxtD1 GLU 102 H -0.17 0.11 -0.49 -0.55 8.60 7.51 1dxtD1 GLU 102 HA -0.08 0.08 0.38 -0.75 4.29 3.92 1dxtD1 GLU 102 HB2 -0.04 0.04 0.05 -0.04 2.09 2.10 1dxtD1 GLU 102 HB3 -0.02 0.02 -0.00 -0.04 1.99 1.95 1dxtD1 GLU 102 HG2 0.02 0.04 -0.04 -0.04 2.34 2.32 1dxtD1 GLU 102 HG3 0.00 -0.04 -0.17 -0.04 2.34 2.09 1dxtD1 ASN 103 H -0.23 0.52 -0.27 -0.55 8.53 8.00 1dxtD1 ASN 103 HA -0.05 -0.01 0.38 -0.75 4.76 4.33 1dxtD1 ASN 103 HB2 -0.44 0.21 0.02 -0.04 2.88 2.62 1dxtD1 ASN 103 HB3 -0.10 -0.02 -0.02 -0.04 2.79 2.61 1dxtD1 ASN 103 HD21 0.36 -0.04 0.06 -0.04 7.03 7.36 1dxtD1 ASN 103 HD22 -0.11 0.27 0.11 -0.04 7.74 7.97 1dxtD1 PHE 104 H -0.52 0.44 -0.34 -0.55 8.34 7.36 1dxtD1 PHE 104 HA -0.04 0.04 0.39 -0.75 4.62 4.25 1dxtD1 PHE 104 HB2 -0.09 0.12 0.10 -0.04 3.15 3.24 1dxtD1 PHE 104 HB3 -0.09 -0.05 0.05 -0.04 3.06 2.92 1dxtD1 PHE 104 HD2 -0.12 0.02 -0.03 -0.04 7.28 7.11 1dxtD1 PHE 104 HE2 -0.15 0.04 -0.14 -0.04 7.38 7.09 1dxtD1 PHE 104 HZ 0.02 0.03 -0.08 -0.04 7.32 7.24 1dxtD1 ARG 105 H 0.02 0.33 -0.21 -0.55 8.46 8.05 1dxtD1 ARG 105 HA 0.05 0.05 0.44 -0.75 4.34 4.13 1dxtD1 ARG 105 HB2 -0.01 0.19 0.17 -0.04 1.90 2.21 1dxtD1 ARG 105 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.70 1dxtD1 ARG 105 HG2 0.02 -0.01 0.00 -0.04 1.67 1.64 1dxtD1 ARG 105 HG3 0.04 -0.03 -0.02 -0.04 1.67 1.62 1dxtD1 ARG 105 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.19 1dxtD1 ARG 105 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1dxtD1 LEU 106 H -0.04 0.44 -0.07 -0.55 8.37 8.15 1dxtD1 LEU 106 HA -0.12 0.02 0.44 -0.75 4.35 3.94 1dxtD1 LEU 106 HB2 -0.11 0.09 0.13 -0.04 1.64 1.71 1dxtD1 LEU 106 HB3 -0.35 -0.01 0.00 -0.04 1.64 1.25 1dxtD1 LEU 106 HG -0.11 0.11 -0.01 -0.04 1.64 1.58 1dxtD1 LEU 106 HD13 -0.18 -0.01 -0.04 -0.04 0.93 0.66 1dxtD1 LEU 106 HD23 -0.58 -0.01 -0.02 -0.04 0.89 0.24 1dxtD1 LEU 107 H 0.03 0.63 -0.16 -0.55 8.37 8.32 1dxtD1 LEU 107 HA 0.04 -0.00 0.41 -0.75 4.35 4.05 1dxtD1 LEU 107 HB2 0.08 0.04 0.07 -0.04 1.64 1.80 1dxtD1 LEU 107 HB3 0.09 0.11 0.09 -0.04 1.64 1.89 1dxtD1 LEU 107 HG -0.00 -0.04 -0.23 -0.04 1.64 1.32 1dxtD1 LEU 107 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.81 1dxtD1 LEU 107 HD23 0.07 0.00 -0.08 -0.04 0.89 0.84 1dxtD1 GLY 108 H 0.05 0.54 -0.25 -0.55 8.43 8.22 1dxtD1 GLY 108 HA2 0.02 -0.02 0.43 -0.51 4.01 3.93 1dxtD1 GLY 108 HA3 0.06 0.08 0.28 -0.51 4.01 3.93 1dxtD1 ASN 109 H 0.04 0.52 -0.22 -0.55 8.53 8.34 1dxtD1 ASN 109 HA 0.08 -0.00 0.43 -0.75 4.76 4.51 1dxtD1 ASN 109 HB2 0.05 0.12 0.16 -0.04 2.88 3.18 1dxtD1 ASN 109 HB3 0.08 -0.05 -0.00 -0.04 2.79 2.78 1dxtD1 ASN 109 HD21 0.04 -0.04 -0.03 -0.04 7.03 6.96 1dxtD1 ASN 109 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.71 1dxtD1 VAL 110 H 0.06 0.60 -0.06 -0.55 8.24 8.29 1dxtD1 VAL 110 HA 0.05 0.01 0.48 -0.75 4.13 3.91 1dxtD1 VAL 110 HB 0.05 0.10 0.15 -0.04 2.12 2.38 1dxtD1 VAL 110 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 1dxtD1 VAL 110 HG23 0.18 0.02 -0.04 -0.04 0.95 1.06 1dxtD1 LEU 111 H 0.01 0.75 -0.15 -0.55 8.37 8.42 1dxtD1 LEU 111 HA -0.04 -0.04 0.41 -0.75 4.35 3.93 1dxtD1 LEU 111 HB2 -0.08 0.03 0.09 -0.04 1.64 1.63 1dxtD1 LEU 111 HB3 -0.03 0.17 0.17 -0.04 1.64 1.90 1dxtD1 LEU 111 HG -0.00 -0.02 -0.21 -0.04 1.64 1.36 1dxtD1 LEU 111 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.84 1dxtD1 LEU 111 HD23 -0.41 -0.00 -0.05 -0.04 0.89 0.39 1dxtD1 VAL 112 H 0.04 0.50 -0.23 -0.55 8.24 8.01 1dxtD1 VAL 112 HA -0.01 -0.03 0.41 -0.75 4.13 3.75 1dxtD1 VAL 112 HB 0.11 0.16 0.15 -0.04 2.12 2.50 1dxtD1 VAL 112 HG13 0.31 -0.02 -0.10 -0.04 0.97 1.11 1dxtD1 VAL 112 HG23 0.22 0.03 -0.03 -0.04 0.95 1.12 1dxtD1 CYS 113 H 0.02 0.52 -0.19 -0.55 8.50 8.30 1dxtD1 CYS 113 HA -0.00 -0.00 0.46 -0.75 4.58 4.28 1dxtD1 CYS 113 HB2 -0.01 0.17 0.19 -0.04 2.97 3.28 1dxtD1 CYS 113 HB3 -0.03 -0.06 -0.03 -0.04 2.97 2.81 1dxtD1 VAL 114 H -0.05 0.58 -0.15 -0.55 8.24 8.07 1dxtD1 VAL 114 HA 0.01 -0.00 0.46 -0.75 4.13 3.84 1dxtD1 VAL 114 HB -0.06 0.14 0.19 -0.04 2.12 2.36 1dxtD1 VAL 114 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.77 1dxtD1 VAL 114 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 1dxtD1 LEU 115 H -0.20 0.64 -0.07 -0.55 8.37 8.20 1dxtD1 LEU 115 HA -0.08 -0.01 0.47 -0.75 4.35 3.98 1dxtD1 LEU 115 HB2 -0.84 0.11 0.11 -0.04 1.64 0.98 1dxtD1 LEU 115 HB3 -0.47 -0.05 -0.02 -0.04 1.64 1.06 1dxtD1 LEU 115 HG -0.12 0.17 0.03 -0.04 1.64 1.68 1dxtD1 LEU 115 HD13 -0.25 -0.02 -0.08 -0.04 0.93 0.54 1dxtD1 LEU 115 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 1dxtD1 ALA 116 H -0.51 0.61 -0.15 -0.55 8.40 7.81 1dxtD1 ALA 116 HA -0.19 0.03 0.43 -0.75 4.34 3.86 1dxtD1 ALA 116 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 1dxtD1 HIS 117 H 0.01 0.50 -0.21 -0.55 8.41 8.17 1dxtD1 HIS 117 HA -0.05 -0.02 0.39 -0.75 4.63 4.20 1dxtD1 HIS 117 HB2 -0.06 0.06 0.13 -0.04 3.26 3.35 1dxtD1 HIS 117 HB3 -0.08 0.09 0.17 -0.04 3.20 3.33 1dxtD1 HIS 117 HD2 -0.05 -0.02 0.05 -0.04 6.97 6.91 1dxtD1 HIS 117 HE1 -0.06 -0.03 -0.04 -0.04 7.75 7.58 1dxtD1 HIS 118 H -0.05 0.60 -0.12 -0.55 8.41 8.30 1dxtD1 HIS 118 HA -0.43 0.02 0.50 -0.75 4.63 3.97 1dxtD1 HIS 118 HB2 -0.33 -0.00 0.10 -0.04 3.26 2.99 1dxtD1 HIS 118 HB3 -0.58 0.04 0.14 -0.04 3.20 2.75 1dxtD1 HIS 118 HD2 -2.52 0.03 -0.28 -0.04 6.97 4.15 1dxtD1 HIS 118 HE1 -0.24 -0.06 0.01 -0.04 7.75 7.43 1dxtD1 PHE 119 H 0.01 0.68 -0.01 -0.55 8.34 8.47 1dxtD1 PHE 119 HA 0.01 0.12 0.71 -0.75 4.62 4.71 1dxtD1 PHE 119 HB2 0.05 0.14 0.02 -0.04 3.15 3.31 1dxtD1 PHE 119 HB3 0.10 -0.15 -0.02 -0.04 3.06 2.95 1dxtD1 PHE 119 HD2 -0.02 0.05 0.02 -0.04 7.28 7.29 1dxtD1 PHE 119 HE2 -0.10 -0.03 -0.06 -0.04 7.38 7.15 1dxtD1 PHE 119 HZ -0.21 0.03 -0.30 -0.04 7.32 6.80 1dxtD1 GLY 120 H 0.04 0.52 -0.18 -0.55 8.43 8.26 1dxtD1 GLY 120 HA2 0.06 0.13 0.33 -0.51 4.01 4.02 1dxtD1 GLY 120 HA3 0.04 -0.05 0.36 -0.51 4.01 3.85 1dxtD1 LYS 121 H 0.06 0.14 0.20 -0.55 8.42 8.26 1dxtD1 LYS 121 HA 0.08 0.07 0.24 -0.75 4.32 3.96 1dxtD1 LYS 121 HB2 0.05 -0.01 0.10 -0.04 1.87 1.97 1dxtD1 LYS 121 HB3 0.04 -0.01 0.14 -0.04 1.79 1.93 1dxtD1 LYS 121 HG2 0.05 0.01 0.04 -0.04 1.46 1.52 1dxtD1 LYS 121 HG3 0.06 0.08 -0.35 -0.04 1.46 1.20 1dxtD1 LYS 121 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.61 1dxtD1 LYS 121 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 1dxtD1 LYS 121 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1dxtD1 LYS 121 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.94 1dxtD1 GLU 122 H 0.14 0.40 -0.30 -0.55 8.60 8.29 1dxtD1 GLU 122 HA 0.08 0.01 0.35 -0.75 4.29 3.97 1dxtD1 GLU 122 HB2 0.18 0.05 -0.16 -0.04 2.09 2.12 1dxtD1 GLU 122 HB3 0.07 -0.07 0.06 -0.04 1.99 2.01 1dxtD1 GLU 122 HG2 0.09 -0.07 0.03 -0.04 2.34 2.35 1dxtD1 GLU 122 HG3 0.18 0.20 0.08 -0.04 2.34 2.75 1dxtD1 PHE 123 H 0.28 0.60 -0.49 -0.55 8.34 8.17 1dxtD1 PHE 123 HA 0.03 0.02 0.57 -0.75 4.62 4.49 1dxtD1 PHE 123 HB2 0.13 -0.01 -0.06 -0.04 3.15 3.17 1dxtD1 PHE 123 HB3 0.08 0.09 0.15 -0.04 3.06 3.34 1dxtD1 PHE 123 HD2 -0.00 0.01 -0.06 -0.04 7.28 7.19 1dxtD1 PHE 123 HE2 -0.20 -0.01 -0.07 -0.04 7.38 7.06 1dxtD1 PHE 123 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.23 1dxtD1 THR 124 H -0.04 0.36 -0.18 -0.55 8.28 7.87 1dxtD1 THR 124 HA -0.00 0.18 0.38 -0.75 4.39 4.20 1dxtD1 THR 124 HB -0.01 -0.00 0.12 -0.04 4.32 4.38 1dxtD1 THR 124 HG23 0.02 0.08 0.03 -0.04 1.22 1.31 1dxtD1 PRO 125 HA -0.05 0.07 0.46 -0.51 4.44 4.41 1dxtD1 PRO 125 HB2 -0.01 0.02 0.14 -0.04 2.28 2.39 1dxtD1 PRO 125 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1dxtD1 PRO 125 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1dxtD1 PRO 125 HG3 0.01 0.08 0.09 -0.04 2.03 2.16 1dxtD1 PRO 125 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 1dxtD1 PRO 125 HD3 0.00 0.18 0.22 -0.04 3.65 4.02 1dxtD1 PRO 126 HA -0.03 0.05 0.40 -0.51 4.44 4.35 1dxtD1 PRO 126 HB2 -0.03 0.05 -0.05 -0.04 2.28 2.21 1dxtD1 PRO 126 HB3 -0.02 0.02 0.05 -0.04 2.02 2.02 1dxtD1 PRO 126 HG2 -0.02 0.08 0.03 -0.04 2.03 2.08 1dxtD1 PRO 126 HG3 -0.02 0.05 0.04 -0.04 2.03 2.07 1dxtD1 PRO 126 HD2 -0.04 0.08 -0.06 -0.04 3.68 3.63 1dxtD1 PRO 126 HD3 -0.02 0.14 0.14 -0.04 3.65 3.87 1dxtD1 VAL 127 H -0.11 0.17 -0.36 -0.55 8.24 7.39 1dxtD1 VAL 127 HA -0.03 0.02 0.48 -0.75 4.13 3.85 1dxtD1 VAL 127 HB -0.26 0.08 0.09 -0.04 2.12 1.99 1dxtD1 VAL 127 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 1dxtD1 VAL 127 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 1dxtD1 GLN 128 H -0.40 0.76 -0.13 -0.55 8.47 8.15 1dxtD1 GLN 128 HA -0.41 0.01 0.40 -0.75 4.36 3.61 1dxtD1 GLN 128 HB2 -0.38 0.07 -0.01 -0.04 2.15 1.78 1dxtD1 GLN 128 HB3 -0.14 0.11 0.08 -0.04 2.02 2.04 1dxtD1 GLN 128 HG2 0.06 -0.05 -0.44 -0.04 2.40 1.93 1dxtD1 GLN 128 HG3 0.21 -0.04 -0.04 -0.04 2.39 2.48 1dxtD1 GLN 128 HE21 0.10 0.00 -0.05 -0.04 6.97 6.97 1dxtD1 GLN 128 HE22 0.11 -0.04 -0.07 -0.04 7.69 7.65 1dxtD1 ALA 129 H -0.06 0.55 -0.16 -0.55 8.40 8.18 1dxtD1 ALA 129 HA 0.03 0.01 0.45 -0.75 4.34 4.07 1dxtD1 ALA 129 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1dxtD1 ALA 130 H -0.01 0.46 -0.24 -0.55 8.40 8.07 1dxtD1 ALA 130 HA -0.03 -0.02 0.45 -0.75 4.34 3.98 1dxtD1 ALA 130 HB3 -0.05 0.04 0.18 -0.04 1.41 1.53 1dxtD1 TYR 131 H 0.20 0.55 -0.09 -0.55 8.29 8.40 1dxtD1 TYR 131 HA 0.09 -0.01 0.47 -0.75 4.56 4.35 1dxtD1 TYR 131 HB2 0.19 0.12 0.17 -0.04 3.06 3.50 1dxtD1 TYR 131 HB3 0.25 -0.04 -0.02 -0.04 2.98 3.12 1dxtD1 TYR 131 HD2 0.17 0.08 0.00 -0.04 7.15 7.36 1dxtD1 TYR 131 HE2 0.23 0.02 -0.02 -0.04 6.85 7.05 1dxtD1 GLN 132 H 0.14 0.62 -0.20 -0.55 8.47 8.48 1dxtD1 GLN 132 HA 0.14 0.01 0.42 -0.75 4.36 4.17 1dxtD1 GLN 132 HB2 0.07 0.13 0.13 -0.04 2.15 2.44 1dxtD1 GLN 132 HB3 0.07 -0.06 -0.02 -0.04 2.02 1.97 1dxtD1 GLN 132 HG2 0.13 0.22 -0.00 -0.04 2.40 2.70 1dxtD1 GLN 132 HG3 0.08 -0.05 -0.05 -0.04 2.39 2.33 1dxtD1 GLN 132 HE21 0.09 -0.01 -0.04 -0.04 6.97 6.97 1dxtD1 GLN 132 HE22 0.09 -0.03 0.02 -0.04 7.69 7.72 1dxtD1 LYS 133 H 0.04 0.47 -0.24 -0.55 8.42 8.13 1dxtD1 LYS 133 HA 0.02 0.03 0.44 -0.75 4.32 4.05 1dxtD1 LYS 133 HB2 -0.02 0.20 0.16 -0.04 1.87 2.17 1dxtD1 LYS 133 HB3 -0.01 -0.11 -0.03 -0.04 1.79 1.61 1dxtD1 LYS 133 HG2 0.02 -0.05 0.05 -0.04 1.46 1.43 1dxtD1 LYS 133 HG3 0.01 0.22 0.09 -0.04 1.46 1.75 1dxtD1 LYS 133 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1dxtD1 LYS 133 HD3 0.03 -0.00 0.06 -0.04 1.68 1.72 1dxtD1 LYS 133 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1dxtD1 LYS 133 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1dxtD1 VAL 134 H -0.02 0.45 -0.15 -0.55 8.24 7.97 1dxtD1 VAL 134 HA -0.07 0.00 0.43 -0.75 4.13 3.74 1dxtD1 VAL 134 HB -0.05 0.09 0.18 -0.04 2.12 2.29 1dxtD1 VAL 134 HG13 -0.15 -0.01 -0.12 -0.04 0.97 0.65 1dxtD1 VAL 134 HG23 -0.21 0.06 0.03 -0.04 0.95 0.78 1dxtD1 VAL 135 H 0.12 0.69 -0.08 -0.55 8.24 8.43 1dxtD1 VAL 135 HA 0.19 -0.03 0.50 -0.75 4.13 4.04 1dxtD1 VAL 135 HB 0.18 0.44 0.25 -0.04 2.12 2.95 1dxtD1 VAL 135 HG13 0.11 0.03 -0.03 -0.04 0.97 1.03 1dxtD1 VAL 135 HG23 0.21 -0.01 0.06 -0.04 0.95 1.17 1dxtD1 ALA 136 H 0.05 0.51 -0.26 -0.55 8.40 8.15 1dxtD1 ALA 136 HA 0.03 -0.01 0.41 -0.75 4.34 4.01 1dxtD1 ALA 136 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 1dxtD1 GLY 137 H -0.01 0.49 -0.24 -0.55 8.43 8.12 1dxtD1 GLY 137 HA2 -0.04 -0.00 0.37 -0.51 4.01 3.83 1dxtD1 GLY 137 HA3 -0.05 0.08 0.34 -0.51 4.01 3.87 1dxtD1 VAL 138 H -0.06 0.70 -0.05 -0.55 8.24 8.28 1dxtD1 VAL 138 HA -0.26 -0.01 0.42 -0.75 4.13 3.52 1dxtD1 VAL 138 HB -0.01 0.09 0.13 -0.04 2.12 2.30 1dxtD1 VAL 138 HG13 -0.42 -0.02 -0.11 -0.04 0.97 0.38 1dxtD1 VAL 138 HG23 -0.33 0.04 -0.01 -0.04 0.95 0.61 1dxtD1 ALA 139 H -0.04 0.63 -0.14 -0.55 8.40 8.31 1dxtD1 ALA 139 HA -0.14 -0.02 0.38 -0.75 4.34 3.82 1dxtD1 ALA 139 HB3 0.07 0.03 -0.04 -0.04 1.41 1.42 1dxtD1 ASN 140 H -0.03 0.62 -0.27 -0.55 8.53 8.29 1dxtD1 ASN 140 HA 0.02 -0.01 0.45 -0.75 4.76 4.47 1dxtD1 ASN 140 HB2 -0.02 0.18 0.18 -0.04 2.88 3.18 1dxtD1 ASN 140 HB3 -0.01 -0.04 -0.04 -0.04 2.79 2.67 1dxtD1 ASN 140 HD21 0.02 -0.07 -0.03 -0.04 7.03 6.90 1dxtD1 ASN 140 HD22 0.01 0.19 0.03 -0.04 7.74 7.93 1dxtD1 ALA 141 H -0.08 0.66 -0.11 -0.55 8.40 8.32 1dxtD1 ALA 141 HA -0.03 -0.04 0.39 -0.75 4.34 3.92 1dxtD1 ALA 141 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.31 1dxtD1 LEU 142 H -0.27 0.59 -0.20 -0.55 8.37 7.94 1dxtD1 LEU 142 HA -0.13 0.03 0.51 -0.75 4.35 4.00 1dxtD1 LEU 142 HB2 -0.79 0.11 0.12 -0.04 1.64 1.04 1dxtD1 LEU 142 HB3 -1.28 -0.04 -0.02 -0.04 1.64 0.26 1dxtD1 LEU 142 HG -0.82 0.00 -0.04 -0.04 1.64 0.74 1dxtD1 LEU 142 HD13 -0.94 -0.02 -0.08 -0.04 0.93 -0.15 1dxtD1 LEU 142 HD23 -0.42 -0.01 -0.09 -0.04 0.89 0.34 1dxtD1 ALA 143 H 0.02 0.41 -0.30 -0.55 8.40 7.98 1dxtD1 ALA 143 HA -0.00 0.08 0.66 -0.75 4.34 4.32 1dxtD1 ALA 143 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1dxtD1 HIS 144 H 0.20 0.29 -0.41 -0.55 8.41 7.95 1dxtD1 HIS 144 HA 0.07 0.02 0.38 -0.75 4.63 4.35 1dxtD1 HIS 144 HB2 0.03 0.12 0.18 -0.04 3.26 3.55 1dxtD1 HIS 144 HB3 0.05 0.06 0.10 -0.04 3.20 3.36 1dxtD1 HIS 144 HD2 0.03 0.01 0.04 -0.04 6.97 6.99 1dxtD1 HIS 144 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.64 1dxtD1 LYS 145 H 0.20 0.14 -0.31 -0.55 8.42 7.90 1dxtD1 LYS 145 HA -0.09 0.19 0.64 -0.75 4.32 4.31 1dxtD1 LYS 145 HB2 0.03 -0.03 -0.14 -0.04 1.87 1.68 1dxtD1 LYS 145 HB3 -0.07 -0.03 0.12 -0.04 1.79 1.77 1dxtD1 LYS 145 HG2 0.12 -0.02 -0.04 -0.04 1.46 1.49 1dxtD1 LYS 145 HG3 0.04 0.07 0.07 -0.04 1.46 1.60 1dxtD1 LYS 145 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.59 1dxtD1 LYS 145 HD3 -0.06 0.08 -0.16 -0.04 1.68 1.50 1dxtD1 LYS 145 HE2 0.16 -0.01 -0.06 -0.04 2.99 3.05 1dxtD1 LYS 145 HE3 0.08 -0.03 -0.01 -0.04 2.99 2.99 1dxtD1 TYR 146 H 0.34 0.40 -0.48 -0.55 8.29 8.00 1dxtD1 TYR 146 HA 0.17 -0.00 0.47 -0.75 4.56 4.45 1dxtD1 TYR 146 HB2 0.08 0.24 0.13 -0.04 3.06 3.47 1dxtD1 TYR 146 HB3 0.09 -0.05 -0.03 -0.04 2.98 2.94 1dxtD1 TYR 146 HD2 0.10 -0.06 -0.03 -0.04 7.15 7.13 1dxtD1 TYR 146 HE2 0.17 0.13 0.01 -0.04 6.85 7.12 1dxtD1 HIS 147 H 0.30 0.25 0.08 -0.55 8.41 8.49 1dxtD1 HIS 147 HA 0.05 0.16 0.41 -0.75 4.63 4.49 1dxtD1 HIS 147 HB2 0.01 -0.03 0.03 -0.04 3.26 3.23 1dxtD1 HIS 147 HB3 0.00 0.15 -0.26 -0.04 3.20 3.05 1dxtD1 HIS 147 HD2 -0.07 -0.06 0.12 -0.04 6.97 6.92 1dxtD1 HIS 147 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68