============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 12 0.840 20.137 -4.292 27.678 -99.200 -91.000 TYR 22 0.840 10.464 -4.598 35.964 -99.200 -91.000 HIS 24 0.900 14.359 0.189 34.646 -99.200 -91.000 TRP 40 1.040 7.551 3.210 29.567 -99.200 -91.000 TRP6 40 1.020 9.501 3.943 28.467 -99.200 -91.000 HIS 51 0.900 2.569 14.941 30.680 -99.200 -91.000 TYR 54 0.840 10.714 19.033 44.644 -99.200 -91.000 TYR 67 0.840 5.200 4.776 23.947 -99.200 -91.000 TYR 77 0.840 13.397 8.582 46.695 -99.200 -91.000 TRP 88 1.040 21.393 30.863 40.980 -99.200 -91.000 TRP6 88 1.020 20.025 31.821 39.313 -99.200 -91.000 TYR 100 0.840 21.757 -5.469 22.422 -99.200 -91.000 TRP 109 1.040 12.516 20.069 27.642 -99.200 -91.000 TRP6 109 1.020 14.748 20.797 27.544 -99.200 -91.000 PHE 111 1.000 12.175 23.766 34.264 -99.200 -91.000 HIS 127 0.900 6.039 27.747 30.336 -99.200 -91.000 PHE 128 1.000 12.907 25.516 28.876 -99.200 -91.000 PHE 130 1.000 13.216 25.022 23.381 -99.200 -91.000 PHE 133 1.000 13.387 20.652 20.304 -99.200 -91.000 TYR 174 0.840 16.063 27.764 27.964 -99.200 -91.000 TYR 175 0.840 23.508 30.132 26.292 -99.200 -91.000 HIS 179 0.900 17.504 32.076 42.513 -99.200 -91.000 TRP 181 1.040 17.683 25.358 46.598 -99.200 -91.000 TRP6 181 1.020 19.178 26.517 48.045 -99.200 -91.000 PHE 190 1.000 11.514 20.141 39.092 -99.200 -91.000 PHE 194 1.000 11.085 13.641 27.875 -99.200 -91.000 PHE 196 1.000 8.983 8.831 25.233 -99.200 -91.000 PHE 211 1.000 13.746 17.554 33.338 -99.200 -91.000 PHE 212 1.000 20.857 16.621 32.118 -99.200 -91.000 HIS 222 0.900 37.209 10.156 30.177 -99.200 -91.000 PHE 232 1.000 24.068 9.630 37.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d3rA1 ALA 1 HA 0.01 -0.08 0.16 -0.75 4.34 3.68 2d3rA1 ALA 1 HB3 0.03 -0.00 -0.00 -0.04 1.41 1.40 2d3rA1 ASP 2 H -0.00 0.07 0.07 -0.55 8.40 8.00 2d3rA1 ASP 2 HA -0.01 0.04 0.73 -0.75 4.63 4.63 2d3rA1 ASP 2 HB2 -0.06 -0.01 0.14 -0.04 2.71 2.74 2d3rA1 ASP 2 HB3 -0.10 0.05 -0.09 -0.04 2.70 2.52 2d3rA1 THR 3 H 0.02 0.08 0.21 -0.55 8.28 8.03 2d3rA1 THR 3 HA 0.06 0.13 0.75 -0.75 4.39 4.58 2d3rA1 THR 3 HB 0.05 -0.15 0.23 -0.04 4.32 4.42 2d3rA1 THR 3 HG23 0.08 0.03 -0.06 -0.04 1.22 1.23 2d3rA1 ILE 4 H 0.09 0.21 0.16 -0.55 8.25 8.16 2d3rA1 ILE 4 HA -0.00 0.32 0.98 -0.75 4.18 4.72 2d3rA1 ILE 4 HB -0.14 -0.07 -0.08 -0.04 1.89 1.56 2d3rA1 ILE 4 HG12 -0.15 -0.15 -0.70 -0.04 1.49 0.44 2d3rA1 ILE 4 HG13 -0.52 0.18 -0.16 -0.04 1.21 0.67 2d3rA1 ILE 4 HG23 -0.31 -0.02 -0.31 -0.04 0.93 0.25 2d3rA1 ILE 4 HD13 -0.35 0.01 -0.15 -0.04 0.88 0.34 2d3rA1 VAL 5 H 0.05 0.70 0.30 -0.55 8.24 8.74 2d3rA1 VAL 5 HA 0.12 0.15 0.78 -0.75 4.13 4.42 2d3rA1 VAL 5 HB 0.06 -0.03 0.12 -0.04 2.12 2.22 2d3rA1 VAL 5 HG13 0.12 -0.00 -0.15 -0.04 0.97 0.90 2d3rA1 VAL 5 HG23 0.08 -0.01 -0.16 -0.04 0.95 0.82 2d3rA1 ALA 6 H 0.13 0.66 0.29 -0.55 8.40 8.93 2d3rA1 ALA 6 HA 0.14 0.20 1.14 -0.75 4.34 5.07 2d3rA1 ALA 6 HB3 0.10 0.00 -0.14 -0.04 1.41 1.33 2d3rA1 VAL 7 H 0.22 0.80 0.40 -0.55 8.24 9.11 2d3rA1 VAL 7 HA 0.12 0.28 1.01 -0.75 4.13 4.78 2d3rA1 VAL 7 HB 0.29 -0.04 0.14 -0.04 2.12 2.47 2d3rA1 VAL 7 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.85 2d3rA1 VAL 7 HG23 0.18 0.01 -0.09 -0.04 0.95 1.00 2d3rA1 GLU 8 H 0.05 0.60 0.32 -0.55 8.60 9.02 2d3rA1 GLU 8 HA 0.02 0.22 0.83 -0.75 4.29 4.61 2d3rA1 GLU 8 HB2 0.02 0.02 -0.05 -0.04 2.09 2.04 2d3rA1 GLU 8 HB3 0.06 0.01 -0.10 -0.04 1.99 1.91 2d3rA1 GLU 8 HG2 0.06 -0.00 0.05 -0.04 2.34 2.40 2d3rA1 GLU 8 HG3 -0.01 -0.07 -0.07 -0.04 2.34 2.15 2d3rA1 LEU 9 H -0.04 0.81 0.36 -0.55 8.37 8.96 2d3rA1 LEU 9 HA -0.23 0.19 0.93 -0.75 4.35 4.48 2d3rA1 LEU 9 HB2 -0.16 0.10 0.26 -0.04 1.64 1.80 2d3rA1 LEU 9 HB3 -0.13 -0.06 0.15 -0.04 1.64 1.55 2d3rA1 LEU 9 HG -1.26 0.01 -0.06 -0.04 1.64 0.29 2d3rA1 LEU 9 HD13 -0.26 0.06 -0.28 -0.04 0.93 0.40 2d3rA1 LEU 9 HD23 -0.77 -0.01 -0.12 -0.04 0.89 -0.05 2d3rA1 ASP 10 H -0.06 0.51 0.05 -0.55 8.40 8.34 2d3rA1 ASP 10 HA 0.01 0.08 0.37 -0.75 4.63 4.33 2d3rA1 ASP 10 HB2 -0.34 -0.03 0.03 -0.04 2.71 2.33 2d3rA1 ASP 10 HB3 -0.93 -0.03 0.18 -0.04 2.70 1.88 2d3rA1 THR 11 H 0.10 0.50 0.20 -0.55 8.28 8.54 2d3rA1 THR 11 HA 0.08 0.11 0.55 -0.75 4.39 4.37 2d3rA1 THR 11 HB 0.05 -0.01 -0.05 -0.04 4.32 4.27 2d3rA1 THR 11 HG23 0.17 0.03 -0.11 -0.04 1.22 1.27 2d3rA1 TYR 12 H 0.15 0.19 -0.09 -0.55 8.29 7.99 2d3rA1 TYR 12 HA 0.02 0.25 0.74 -0.75 4.56 4.81 2d3rA1 TYR 12 HB2 0.03 0.21 0.07 -0.04 3.06 3.33 2d3rA1 TYR 12 HB3 0.05 -0.13 0.09 -0.04 2.98 2.96 2d3rA1 TYR 12 HD2 -0.01 0.04 -0.08 -0.04 7.15 7.06 2d3rA1 TYR 12 HE2 -0.02 -0.05 -0.07 -0.04 6.85 6.67 2d3rA1 PRO 13 HA -0.03 0.12 0.49 -0.51 4.44 4.51 2d3rA1 PRO 13 HB2 -0.23 -0.09 0.05 -0.04 2.28 1.97 2d3rA1 PRO 13 HB3 -0.13 0.33 0.06 -0.04 2.02 2.24 2d3rA1 PRO 13 HG2 -0.17 0.03 -0.10 -0.04 2.03 1.75 2d3rA1 PRO 13 HG3 -0.05 -0.02 -0.39 -0.04 2.03 1.54 2d3rA1 PRO 13 HD2 -0.89 0.06 0.10 -0.04 3.68 2.91 2d3rA1 PRO 13 HD3 -0.18 0.22 0.06 -0.04 3.65 3.71 2d3rA1 ASN 14 H -0.01 0.31 0.14 -0.55 8.53 8.43 2d3rA1 ASN 14 HA -0.01 0.13 0.77 -0.75 4.76 4.89 2d3rA1 ASN 14 HB2 0.05 0.05 0.21 -0.04 2.88 3.15 2d3rA1 ASN 14 HB3 0.07 -0.05 0.09 -0.04 2.79 2.86 2d3rA1 ASN 14 HD21 0.43 -0.05 -0.07 -0.04 7.03 7.29 2d3rA1 ASN 14 HD22 0.27 0.00 -0.02 -0.04 7.74 7.95 2d3rA1 THR 15 H -0.08 0.33 -0.14 -0.55 8.28 7.85 2d3rA1 THR 15 HA -0.09 0.37 0.24 -0.75 4.39 4.15 2d3rA1 THR 15 HB -0.07 0.06 0.03 -0.04 4.32 4.29 2d3rA1 THR 15 HG23 -0.09 0.02 -0.03 -0.04 1.22 1.08 2d3rA1 ASP 16 H -0.01 0.01 -0.46 -0.55 8.40 7.39 2d3rA1 ASP 16 HA -0.01 0.12 0.36 -0.75 4.63 4.35 2d3rA1 ASP 16 HB2 0.01 0.04 0.00 -0.04 2.71 2.72 2d3rA1 ASP 16 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 2d3rA1 ILE 17 H -0.01 0.40 -0.28 -0.55 8.25 7.81 2d3rA1 ILE 17 HA -0.02 0.28 0.95 -0.75 4.18 4.63 2d3rA1 ILE 17 HB -0.02 0.06 0.16 -0.04 1.89 2.04 2d3rA1 ILE 17 HG12 0.02 -0.08 0.02 -0.04 1.49 1.40 2d3rA1 ILE 17 HG13 0.00 0.04 -0.11 -0.04 1.21 1.11 2d3rA1 ILE 17 HG23 -0.00 -0.03 -0.13 -0.04 0.93 0.73 2d3rA1 ILE 17 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.78 2d3rA1 GLY 18 H -0.04 0.29 -0.19 -0.55 8.43 7.95 2d3rA1 GLY 18 HA2 -0.06 0.04 0.22 -0.51 4.01 3.69 2d3rA1 GLY 18 HA3 -0.05 0.16 0.59 -0.51 4.01 4.19 2d3rA1 ASP 19 H -0.05 0.13 -0.15 -0.55 8.40 7.78 2d3rA1 ASP 19 HA -0.17 0.10 0.47 -0.75 4.63 4.28 2d3rA1 ASP 19 HB2 -0.05 -0.03 -0.37 -0.04 2.71 2.23 2d3rA1 ASP 19 HB3 -0.07 0.17 -0.13 -0.04 2.70 2.63 2d3rA1 PRO 20 HA -0.36 0.10 0.59 -0.51 4.44 4.25 2d3rA1 PRO 20 HB2 -1.84 -0.01 -0.11 -0.04 2.28 0.28 2d3rA1 PRO 20 HB3 -0.56 0.04 0.06 -0.04 2.02 1.52 2d3rA1 PRO 20 HG2 -1.05 0.10 -0.05 -0.04 2.03 0.98 2d3rA1 PRO 20 HG3 -0.47 0.01 -0.04 -0.04 2.03 1.49 2d3rA1 PRO 20 HD2 -1.04 0.04 0.19 -0.04 3.68 2.83 2d3rA1 PRO 20 HD3 -0.39 0.22 0.13 -0.04 3.65 3.57 2d3rA1 ASN 21 H -0.38 0.13 0.04 -0.55 8.53 7.78 2d3rA1 ASN 21 HA -0.17 0.10 0.37 -0.75 4.76 4.30 2d3rA1 ASN 21 HB2 -0.10 0.00 0.11 -0.04 2.88 2.86 2d3rA1 ASN 21 HB3 -0.03 -0.00 0.17 -0.04 2.79 2.89 2d3rA1 ASN 21 HD21 -0.02 -0.01 0.04 -0.04 7.03 6.99 2d3rA1 ASN 21 HD22 -0.02 -0.00 0.05 -0.04 7.74 7.73 2d3rA1 TYR 22 H -0.33 0.65 -0.63 -0.55 8.29 7.43 2d3rA1 TYR 22 HA -0.01 0.04 0.45 -0.75 4.56 4.29 2d3rA1 TYR 22 HB2 0.04 0.07 0.08 -0.04 3.06 3.21 2d3rA1 TYR 22 HB3 0.00 0.10 0.03 -0.04 2.98 3.08 2d3rA1 TYR 22 HD2 0.06 0.18 -0.34 -0.04 7.15 7.01 2d3rA1 TYR 22 HE2 0.02 -0.00 -0.20 -0.04 6.85 6.63 2d3rA1 GLN 23 H 0.15 0.08 0.14 -0.55 8.47 8.29 2d3rA1 GLN 23 HA 0.20 0.14 0.62 -0.75 4.36 4.57 2d3rA1 GLN 23 HB2 -0.01 0.02 0.29 -0.04 2.15 2.41 2d3rA1 GLN 23 HB3 -0.04 -0.00 0.09 -0.04 2.02 2.02 2d3rA1 GLN 23 HG2 0.03 0.04 -0.05 -0.04 2.40 2.37 2d3rA1 GLN 23 HG3 0.01 -0.09 0.07 -0.04 2.39 2.34 2d3rA1 GLN 23 HE21 -0.17 0.04 0.10 -0.04 6.97 6.90 2d3rA1 GLN 23 HE22 -0.14 -0.00 0.16 -0.04 7.69 7.66 2d3rA1 HIS 24 H 0.12 0.53 0.30 -0.55 8.41 8.82 2d3rA1 HIS 24 HA 0.40 0.04 0.87 -0.75 4.63 5.19 2d3rA1 HIS 24 HB2 0.23 0.04 0.07 -0.04 3.26 3.56 2d3rA1 HIS 24 HB3 0.39 -0.01 -0.38 -0.04 3.20 3.15 2d3rA1 HIS 24 HD2 0.07 0.01 -0.27 -0.04 6.97 6.74 2d3rA1 HIS 24 HE1 -0.02 -0.07 -0.03 -0.04 7.75 7.59 2d3rA1 ILE 25 H 0.25 0.39 0.22 -0.55 8.25 8.57 2d3rA1 ILE 25 HA -0.06 0.31 1.02 -0.75 4.18 4.69 2d3rA1 ILE 25 HB -0.04 -0.01 -0.15 -0.04 1.89 1.64 2d3rA1 ILE 25 HG12 -0.04 -0.01 -0.14 -0.04 1.49 1.26 2d3rA1 ILE 25 HG13 0.11 -0.00 0.04 -0.04 1.21 1.32 2d3rA1 ILE 25 HG23 -0.43 0.02 -0.03 -0.04 0.93 0.46 2d3rA1 ILE 25 HD13 -0.02 -0.00 -0.45 -0.04 0.88 0.37 2d3rA1 GLY 26 H 0.02 0.47 0.33 -0.55 8.43 8.71 2d3rA1 GLY 26 HA2 0.09 0.31 0.99 -0.51 4.01 4.90 2d3rA1 GLY 26 HA3 0.11 0.00 0.25 -0.51 4.01 3.87 2d3rA1 ILE 27 H 0.03 0.56 0.25 -0.55 8.25 8.53 2d3rA1 ILE 27 HA 0.08 0.24 1.00 -0.75 4.18 4.74 2d3rA1 ILE 27 HB 0.00 -0.02 0.14 -0.04 1.89 1.97 2d3rA1 ILE 27 HG12 0.12 0.04 -0.10 -0.04 1.49 1.50 2d3rA1 ILE 27 HG13 0.08 -0.07 -0.29 -0.04 1.21 0.88 2d3rA1 ILE 27 HG23 0.06 -0.00 -0.18 -0.04 0.93 0.77 2d3rA1 ILE 27 HD13 0.14 0.03 -0.25 -0.04 0.88 0.75 2d3rA1 ASN 28 H 0.08 0.64 0.18 -0.55 8.53 8.89 2d3rA1 ASN 28 HA -0.02 0.10 0.78 -0.75 4.76 4.86 2d3rA1 ASN 28 HB2 0.17 -0.12 -0.03 -0.04 2.88 2.86 2d3rA1 ASN 28 HB3 0.12 0.29 -0.13 -0.04 2.79 3.03 2d3rA1 ASN 28 HD21 0.10 -0.00 -0.15 -0.04 7.03 6.94 2d3rA1 ASN 28 HD22 0.23 -0.03 -0.21 -0.04 7.74 7.69 2d3rA1 ILE 29 H -0.05 0.31 0.12 -0.55 8.25 8.08 2d3rA1 ILE 29 HA 0.09 0.14 1.00 -0.75 4.18 4.65 2d3rA1 ILE 29 HB -0.02 0.02 0.10 -0.04 1.89 1.95 2d3rA1 ILE 29 HG12 0.10 -0.01 -0.02 -0.04 1.49 1.52 2d3rA1 ILE 29 HG13 0.05 0.03 -0.69 -0.04 1.21 0.55 2d3rA1 ILE 29 HG23 0.09 0.00 -0.11 -0.04 0.93 0.87 2d3rA1 ILE 29 HD13 0.15 -0.01 -0.15 -0.04 0.88 0.84 2d3rA1 LYS 30 H 0.15 0.56 0.21 -0.55 8.42 8.79 2d3rA1 LYS 30 HA 0.23 0.05 0.37 -0.75 4.32 4.22 2d3rA1 LYS 30 HB2 0.05 0.15 -0.10 -0.04 1.87 1.93 2d3rA1 LYS 30 HB3 0.06 -0.04 0.22 -0.04 1.79 2.00 2d3rA1 LYS 30 HG2 0.10 -0.03 0.09 -0.04 1.46 1.59 2d3rA1 LYS 30 HG3 0.08 -0.04 -0.09 -0.04 1.46 1.38 2d3rA1 LYS 30 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.68 2d3rA1 LYS 30 HD3 0.06 -0.02 0.03 -0.04 1.68 1.71 2d3rA1 LYS 30 HE2 0.07 0.00 0.02 -0.04 2.99 3.05 2d3rA1 LYS 30 HE3 0.08 0.02 0.01 -0.04 2.99 3.05 2d3rA1 SER 31 H -0.06 0.10 -0.58 -0.55 8.46 7.37 2d3rA1 SER 31 HA -0.89 0.01 0.61 -0.75 4.49 3.47 2d3rA1 SER 31 HB2 -0.19 0.08 -0.22 -0.04 3.95 3.58 2d3rA1 SER 31 HB3 -0.16 0.17 -0.19 -0.04 3.93 3.71 2d3rA1 ILE 32 H -0.96 0.13 -0.02 -0.55 8.25 6.86 2d3rA1 ILE 32 HA -0.18 0.07 0.41 -0.75 4.18 3.73 2d3rA1 ILE 32 HB -0.16 -0.01 0.04 -0.04 1.89 1.71 2d3rA1 ILE 32 HG12 0.06 0.09 0.01 -0.04 1.49 1.60 2d3rA1 ILE 32 HG13 0.03 -0.02 0.07 -0.04 1.21 1.25 2d3rA1 ILE 32 HG23 -0.10 -0.01 -0.17 -0.04 0.93 0.61 2d3rA1 ILE 32 HD13 0.26 -0.01 -0.12 -0.04 0.88 0.97 2d3rA1 ARG 33 H -0.23 0.02 -0.42 -0.55 8.46 7.27 2d3rA1 ARG 33 HA -0.07 0.08 0.59 -0.75 4.34 4.19 2d3rA1 ARG 33 HB2 -0.11 -0.01 0.06 -0.04 1.90 1.80 2d3rA1 ARG 33 HB3 -0.08 0.03 -0.04 -0.04 1.80 1.67 2d3rA1 ARG 33 HG2 -0.06 0.05 0.06 -0.04 1.67 1.68 2d3rA1 ARG 33 HG3 -0.08 -0.05 0.01 -0.04 1.67 1.51 2d3rA1 ARG 33 HD2 -0.08 0.29 0.07 -0.04 3.22 3.45 2d3rA1 ARG 33 HD3 -0.06 -0.11 0.01 -0.04 3.22 3.03 2d3rA1 SER 34 H -0.03 0.14 0.03 -0.55 8.46 8.05 2d3rA1 SER 34 HA -0.06 0.02 0.07 -0.75 4.49 3.77 2d3rA1 SER 34 HB2 0.00 -0.00 -0.11 -0.04 3.95 3.80 2d3rA1 SER 34 HB3 0.01 -0.07 -0.12 -0.04 3.93 3.72 2d3rA1 LYS 35 H -0.19 0.48 0.33 -0.55 8.42 8.48 2d3rA1 LYS 35 HA -0.19 0.13 0.60 -0.75 4.32 4.11 2d3rA1 LYS 35 HB2 -0.99 0.03 0.12 -0.04 1.87 0.98 2d3rA1 LYS 35 HB3 -1.24 -0.03 0.13 -0.04 1.79 0.61 2d3rA1 LYS 35 HG2 -0.24 -0.05 0.17 -0.04 1.46 1.31 2d3rA1 LYS 35 HG3 -0.39 -0.06 0.06 -0.04 1.46 1.04 2d3rA1 LYS 35 HD2 -0.09 -0.05 0.07 -0.04 1.69 1.59 2d3rA1 LYS 35 HD3 -0.12 0.09 0.01 -0.04 1.68 1.61 2d3rA1 LYS 35 HE2 -0.06 0.07 0.12 -0.04 2.99 3.08 2d3rA1 LYS 35 HE3 0.02 -0.07 0.04 -0.04 2.99 2.93 2d3rA1 ALA 36 H -0.11 0.15 -0.02 -0.55 8.40 7.87 2d3rA1 ALA 36 HA 0.02 0.09 0.40 -0.75 4.34 4.11 2d3rA1 ALA 36 HB3 0.12 0.02 0.09 -0.04 1.41 1.59 2d3rA1 THR 37 H 0.05 0.23 0.18 -0.55 8.28 8.19 2d3rA1 THR 37 HA 0.12 0.29 1.07 -0.75 4.39 5.11 2d3rA1 THR 37 HB 0.19 0.04 0.11 -0.04 4.32 4.61 2d3rA1 THR 37 HG23 0.08 -0.02 -0.15 -0.04 1.22 1.09 2d3rA1 THR 38 H 0.22 0.49 0.32 -0.55 8.28 8.76 2d3rA1 THR 38 HA 0.15 0.09 0.70 -0.75 4.39 4.58 2d3rA1 THR 38 HB 0.11 -0.08 -0.09 -0.04 4.32 4.22 2d3rA1 THR 38 HG23 0.08 0.04 0.11 -0.04 1.22 1.41 2d3rA1 ARG 39 H 0.05 0.11 0.15 -0.55 8.46 8.22 2d3rA1 ARG 39 HA 0.16 0.17 0.48 -0.75 4.34 4.40 2d3rA1 ARG 39 HB2 -0.84 -0.02 0.09 -0.04 1.90 1.10 2d3rA1 ARG 39 HB3 -0.17 -0.04 0.16 -0.04 1.80 1.72 2d3rA1 ARG 39 HG2 -0.09 -0.05 -0.23 -0.04 1.67 1.26 2d3rA1 ARG 39 HG3 -0.17 0.15 -0.06 -0.04 1.67 1.55 2d3rA1 ARG 39 HD2 -0.61 -0.02 -0.01 -0.04 3.22 2.54 2d3rA1 ARG 39 HD3 -0.19 -0.03 -0.03 -0.04 3.22 2.93 2d3rA1 TRP 40 H 0.35 0.88 0.36 -0.55 7.97 9.02 2d3rA1 TRP 40 HA 0.07 0.12 0.72 -0.75 4.62 4.78 2d3rA1 TRP 40 HB2 0.09 0.01 -0.22 -0.04 3.23 3.07 2d3rA1 TRP 40 HB3 0.10 -0.05 -0.31 -0.04 3.23 2.93 2d3rA1 TRP 40 HD1 0.12 0.01 -0.11 -0.04 7.22 7.20 2d3rA1 TRP 40 HE1 0.20 0.03 -0.26 -0.04 10.20 10.12 2d3rA1 TRP 40 HE3 0.01 0.11 -0.39 -0.04 7.59 7.28 2d3rA1 TRP 40 HZ2 0.34 -0.00 -0.18 -0.04 7.44 7.55 2d3rA1 TRP 40 HZ3 -0.04 0.07 -0.44 -0.04 7.13 6.67 2d3rA1 TRP 40 HH2 -0.09 -0.02 -0.15 -0.04 7.19 6.90 2d3rA1 ASN 41 H -0.06 0.19 -0.04 -0.55 8.53 8.08 2d3rA1 ASN 41 HA -0.30 0.15 1.01 -0.75 4.76 4.87 2d3rA1 ASN 41 HB2 -0.07 -0.03 0.07 -0.04 2.88 2.81 2d3rA1 ASN 41 HB3 -0.14 0.08 -0.03 -0.04 2.79 2.65 2d3rA1 ASN 41 HD21 -0.05 0.00 -0.09 -0.04 7.03 6.86 2d3rA1 ASN 41 HD22 -0.02 -0.01 -0.08 -0.04 7.74 7.59 2d3rA1 VAL 42 H -0.60 0.17 0.04 -0.55 8.24 7.29 2d3rA1 VAL 42 HA -0.65 0.03 0.32 -0.75 4.13 3.08 2d3rA1 VAL 42 HB -0.31 0.01 0.08 -0.04 2.12 1.86 2d3rA1 VAL 42 HG13 -0.05 -0.02 -0.32 -0.04 0.97 0.54 2d3rA1 VAL 42 HG23 -0.76 0.01 -0.11 -0.04 0.95 0.05 2d3rA1 GLN 43 H -0.34 0.16 0.10 -0.55 8.47 7.85 2d3rA1 GLN 43 HA -0.28 0.16 0.96 -0.75 4.36 4.44 2d3rA1 GLN 43 HB2 -1.82 -0.02 0.15 -0.04 2.15 0.41 2d3rA1 GLN 43 HB3 -0.51 0.04 0.04 -0.04 2.02 1.54 2d3rA1 GLN 43 HG2 -0.27 -0.00 0.02 -0.04 2.40 2.11 2d3rA1 GLN 43 HG3 -0.38 0.10 -0.17 -0.04 2.39 1.90 2d3rA1 GLN 43 HE21 0.02 -0.01 0.04 -0.04 6.97 6.98 2d3rA1 GLN 43 HE22 -0.05 0.02 -0.00 -0.04 7.69 7.63 2d3rA1 ASP 44 H -0.13 0.17 0.01 -0.55 8.40 7.90 2d3rA1 ASP 44 HA -0.01 0.18 0.47 -0.75 4.63 4.52 2d3rA1 ASP 44 HB2 -0.06 0.02 0.12 -0.04 2.71 2.75 2d3rA1 ASP 44 HB3 -0.04 -0.01 0.06 -0.04 2.70 2.67 2d3rA1 GLY 45 H 0.04 0.44 0.41 -0.55 8.43 8.77 2d3rA1 GLY 45 HA2 0.04 -0.08 0.30 -0.51 4.01 3.76 2d3rA1 GLY 45 HA3 0.01 0.03 0.33 -0.51 4.01 3.87 2d3rA1 LYS 46 H -0.01 0.44 -0.58 -0.55 8.42 7.71 2d3rA1 LYS 46 HA 0.03 0.09 0.78 -0.75 4.32 4.46 2d3rA1 LYS 46 HB2 -0.39 0.04 0.02 -0.04 1.87 1.50 2d3rA1 LYS 46 HB3 0.01 0.00 0.02 -0.04 1.79 1.78 2d3rA1 LYS 46 HG2 -0.14 0.19 -0.16 -0.04 1.46 1.31 2d3rA1 LYS 46 HG3 -0.24 -0.05 -0.03 -0.04 1.46 1.09 2d3rA1 LYS 46 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.57 2d3rA1 LYS 46 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.59 2d3rA1 LYS 46 HE2 -0.06 0.10 -0.06 -0.04 2.99 2.92 2d3rA1 LYS 46 HE3 -0.06 -0.05 -0.03 -0.04 2.99 2.82 2d3rA1 VAL 47 H 0.08 0.11 0.20 -0.55 8.24 8.07 2d3rA1 VAL 47 HA -0.01 0.29 0.91 -0.75 4.13 4.57 2d3rA1 VAL 47 HB 0.02 -0.06 0.20 -0.04 2.12 2.24 2d3rA1 VAL 47 HG13 -0.07 0.00 -0.13 -0.04 0.97 0.73 2d3rA1 VAL 47 HG23 0.04 -0.00 -0.03 -0.04 0.95 0.91 2d3rA1 GLY 48 H -0.80 0.40 0.35 -0.55 8.43 7.84 2d3rA1 GLY 48 HA2 -0.54 0.25 1.04 -0.51 4.01 4.25 2d3rA1 GLY 48 HA3 -1.50 -0.04 0.30 -0.51 4.01 2.26 2d3rA1 THR 49 H -0.37 0.77 0.44 -0.55 8.28 8.57 2d3rA1 THR 49 HA -0.36 0.20 1.20 -0.75 4.39 4.68 2d3rA1 THR 49 HB -0.13 -0.03 0.09 -0.04 4.32 4.21 2d3rA1 THR 49 HG23 -0.38 0.01 -0.04 -0.04 1.22 0.76 2d3rA1 ALA 50 H -0.57 0.57 0.43 -0.55 8.40 8.28 2d3rA1 ALA 50 HA -0.26 0.36 1.15 -0.75 4.34 4.84 2d3rA1 ALA 50 HB3 -0.53 -0.02 0.04 -0.04 1.41 0.86 2d3rA1 HIS 51 H -0.04 0.58 0.43 -0.55 8.41 8.83 2d3rA1 HIS 51 HA -0.04 0.29 1.19 -0.75 4.63 5.32 2d3rA1 HIS 51 HB2 -0.05 -0.06 0.14 -0.04 3.26 3.25 2d3rA1 HIS 51 HB3 -0.04 0.02 0.07 -0.04 3.20 3.21 2d3rA1 HIS 51 HD2 -0.06 0.02 -0.18 -0.04 6.97 6.70 2d3rA1 HIS 51 HE1 -0.02 -0.02 -0.07 -0.04 7.75 7.59 2d3rA1 ILE 52 H 0.04 0.70 0.45 -0.55 8.25 8.89 2d3rA1 ILE 52 HA 0.06 0.29 1.21 -0.75 4.18 4.98 2d3rA1 ILE 52 HB -0.04 -0.07 0.15 -0.04 1.89 1.89 2d3rA1 ILE 52 HG12 0.12 0.03 -0.05 -0.04 1.49 1.55 2d3rA1 ILE 52 HG13 0.03 -0.10 -0.37 -0.04 1.21 0.72 2d3rA1 ILE 52 HG23 0.27 0.01 -0.14 -0.04 0.93 1.03 2d3rA1 ILE 52 HD13 0.00 -0.00 -0.09 -0.04 0.88 0.75 2d3rA1 SER 53 H 0.02 0.72 0.47 -0.55 8.46 9.12 2d3rA1 SER 53 HA -0.16 0.26 1.15 -0.75 4.49 4.98 2d3rA1 SER 53 HB2 -0.03 -0.01 0.08 -0.04 3.95 3.94 2d3rA1 SER 53 HB3 -0.09 -0.02 0.05 -0.04 3.93 3.83 2d3rA1 TYR 54 H -0.39 0.63 0.47 -0.55 8.29 8.45 2d3rA1 TYR 54 HA -0.19 0.25 0.52 -0.75 4.56 4.38 2d3rA1 TYR 54 HB2 -0.22 0.12 0.17 -0.04 3.06 3.09 2d3rA1 TYR 54 HB3 -1.17 -0.02 -0.03 -0.04 2.98 1.73 2d3rA1 TYR 54 HD2 0.05 0.05 -0.30 -0.04 7.15 6.91 2d3rA1 TYR 54 HE2 0.10 0.13 -0.06 -0.04 6.85 6.98 2d3rA1 ASN 55 H -1.47 0.33 0.18 -0.55 8.53 7.02 2d3rA1 ASN 55 HA -0.34 0.18 0.90 -0.75 4.76 4.74 2d3rA1 ASN 55 HB2 -0.23 0.17 -0.16 -0.04 2.88 2.62 2d3rA1 ASN 55 HB3 -0.28 0.02 0.08 -0.04 2.79 2.57 2d3rA1 ASN 55 HD21 -0.11 0.04 0.02 -0.04 7.03 6.93 2d3rA1 ASN 55 HD22 -0.13 0.09 0.01 -0.04 7.74 7.67 2d3rA1 SER 56 H -0.25 0.48 0.39 -0.55 8.46 8.53 2d3rA1 SER 56 HA -0.31 0.06 0.46 -0.75 4.49 3.95 2d3rA1 SER 56 HB2 -0.02 0.06 0.17 -0.04 3.95 4.11 2d3rA1 SER 56 HB3 0.03 0.11 0.22 -0.04 3.93 4.25 2d3rA1 VAL 57 H -0.19 -0.07 -0.27 -0.55 8.24 7.16 2d3rA1 VAL 57 HA -0.08 0.22 0.65 -0.75 4.13 4.17 2d3rA1 VAL 57 HB -0.10 -0.08 0.08 -0.04 2.12 1.98 2d3rA1 VAL 57 HG13 -0.06 0.03 -0.05 -0.04 0.97 0.85 2d3rA1 VAL 57 HG23 -0.07 0.00 0.05 -0.04 0.95 0.89 2d3rA1 ALA 58 H -0.16 -0.06 -0.01 -0.55 8.40 7.63 2d3rA1 ALA 58 HA -0.07 0.12 0.44 -0.75 4.34 4.07 2d3rA1 ALA 58 HB3 -0.11 0.01 0.10 -0.04 1.41 1.37 2d3rA1 LYS 59 H -0.20 0.26 -0.21 -0.55 8.42 7.72 2d3rA1 LYS 59 HA 0.13 0.00 0.35 -0.75 4.32 4.04 2d3rA1 LYS 59 HB2 -0.00 0.16 -0.14 -0.04 1.87 1.85 2d3rA1 LYS 59 HB3 0.07 -0.09 0.06 -0.04 1.79 1.78 2d3rA1 LYS 59 HG2 0.08 -0.15 0.10 -0.04 1.46 1.45 2d3rA1 LYS 59 HG3 -0.03 0.19 -0.24 -0.04 1.46 1.33 2d3rA1 LYS 59 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.58 2d3rA1 LYS 59 HD3 0.01 -0.14 0.03 -0.04 1.68 1.53 2d3rA1 LYS 59 HE2 -0.03 0.17 0.03 -0.04 2.99 3.12 2d3rA1 LYS 59 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.89 2d3rA1 ARG 60 H -0.02 0.05 -0.24 -0.55 8.46 7.70 2d3rA1 ARG 60 HA 0.09 0.21 0.89 -0.75 4.34 4.77 2d3rA1 ARG 60 HB2 0.01 0.06 -0.04 -0.04 1.90 1.89 2d3rA1 ARG 60 HB3 0.00 -0.07 -0.02 -0.04 1.80 1.67 2d3rA1 ARG 60 HG2 0.03 -0.07 -0.32 -0.04 1.67 1.27 2d3rA1 ARG 60 HG3 0.07 0.12 -0.42 -0.04 1.67 1.40 2d3rA1 ARG 60 HD2 0.02 -0.03 -0.14 -0.04 3.22 3.03 2d3rA1 ARG 60 HD3 0.03 -0.04 -0.20 -0.04 3.22 2.98 2d3rA1 LEU 61 H 0.17 0.60 0.29 -0.55 8.37 8.88 2d3rA1 LEU 61 HA 0.20 0.29 1.08 -0.75 4.35 5.16 2d3rA1 LEU 61 HB2 0.08 -0.07 0.08 -0.04 1.64 1.69 2d3rA1 LEU 61 HB3 0.17 0.04 0.21 -0.04 1.64 2.02 2d3rA1 LEU 61 HG 0.16 -0.03 -0.28 -0.04 1.64 1.45 2d3rA1 LEU 61 HD13 0.21 0.05 -0.03 -0.04 0.93 1.11 2d3rA1 LEU 61 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.89 2d3rA1 SER 62 H 0.07 0.60 0.42 -0.55 8.46 9.01 2d3rA1 SER 62 HA 0.08 0.24 1.20 -0.75 4.49 5.26 2d3rA1 SER 62 HB2 0.04 0.07 0.09 -0.04 3.95 4.10 2d3rA1 SER 62 HB3 0.04 -0.06 -0.14 -0.04 3.93 3.73 2d3rA1 ALA 63 H 0.05 0.76 0.47 -0.55 8.40 9.13 2d3rA1 ALA 63 HA 0.04 0.35 1.04 -0.75 4.34 5.01 2d3rA1 ALA 63 HB3 0.03 -0.02 0.00 -0.04 1.41 1.39 2d3rA1 ILE 64 H 0.01 0.48 0.42 -0.55 8.25 8.61 2d3rA1 ILE 64 HA -0.01 0.26 0.93 -0.75 4.18 4.60 2d3rA1 ILE 64 HB 0.01 0.01 -0.01 -0.04 1.89 1.87 2d3rA1 ILE 64 HG12 0.03 -0.02 -0.11 -0.04 1.49 1.35 2d3rA1 ILE 64 HG13 0.04 0.02 -0.33 -0.04 1.21 0.90 2d3rA1 ILE 64 HG23 0.09 0.01 0.05 -0.04 0.93 1.03 2d3rA1 ILE 64 HD13 0.02 0.04 -0.18 -0.04 0.88 0.72 2d3rA1 VAL 65 H -0.06 0.58 0.36 -0.55 8.24 8.57 2d3rA1 VAL 65 HA -0.12 0.33 1.23 -0.75 4.13 4.82 2d3rA1 VAL 65 HB -0.39 -0.05 -0.10 -0.04 2.12 1.54 2d3rA1 VAL 65 HG13 -0.76 0.01 0.01 -0.04 0.97 0.19 2d3rA1 VAL 65 HG23 -0.29 0.01 -0.16 -0.04 0.95 0.47 2d3rA1 SER 66 H -0.07 0.71 0.41 -0.55 8.46 8.97 2d3rA1 SER 66 HA 0.12 0.26 1.20 -0.75 4.49 5.32 2d3rA1 SER 66 HB2 0.06 0.21 -0.04 -0.04 3.95 4.15 2d3rA1 SER 66 HB3 0.06 -0.10 -0.12 -0.04 3.93 3.72 2d3rA1 TYR 67 H 0.25 0.49 0.23 -0.55 8.29 8.72 2d3rA1 TYR 67 HA 0.00 0.16 0.96 -0.75 4.56 4.93 2d3rA1 TYR 67 HB2 0.09 -0.04 0.11 -0.04 3.06 3.19 2d3rA1 TYR 67 HB3 0.04 0.12 0.08 -0.04 2.98 3.18 2d3rA1 TYR 67 HD2 0.11 0.11 -0.19 -0.04 7.15 7.14 2d3rA1 TYR 67 HE2 0.09 0.19 -0.20 -0.04 6.85 6.89 2d3rA1 PRO 68 HA 0.06 0.12 0.58 -0.51 4.44 4.69 2d3rA1 PRO 68 HB2 0.05 -0.02 -0.01 -0.04 2.28 2.27 2d3rA1 PRO 68 HB3 0.04 -0.01 0.13 -0.04 2.02 2.14 2d3rA1 PRO 68 HG2 0.06 -0.02 0.13 -0.04 2.03 2.16 2d3rA1 PRO 68 HG3 0.04 0.02 0.10 -0.04 2.03 2.16 2d3rA1 PRO 68 HD2 0.23 -0.00 0.22 -0.04 3.68 4.09 2d3rA1 PRO 68 HD3 0.10 0.39 0.35 -0.04 3.65 4.45 2d3rA1 GLY 69 H 0.04 0.11 0.16 -0.55 8.43 8.19 2d3rA1 GLY 69 HA2 0.03 -0.01 0.35 -0.51 4.01 3.87 2d3rA1 GLY 69 HA3 0.04 0.08 0.80 -0.51 4.01 4.42 2d3rA1 GLY 70 H 0.05 0.01 0.12 -0.55 8.43 8.06 2d3rA1 GLY 70 HA2 0.04 0.23 0.88 -0.51 4.01 4.66 2d3rA1 GLY 70 HA3 0.04 -0.04 0.26 -0.51 4.01 3.76 2d3rA1 SER 71 H 0.08 -0.03 0.09 -0.55 8.46 8.06 2d3rA1 SER 71 HA 0.09 -0.01 0.28 -0.75 4.49 4.10 2d3rA1 SER 71 HB2 0.19 0.05 0.03 -0.04 3.95 4.17 2d3rA1 SER 71 HB3 0.08 -0.01 0.13 -0.04 3.93 4.09 2d3rA1 SER 72 H 0.11 0.22 0.30 -0.55 8.46 8.55 2d3rA1 SER 72 HA 0.15 0.31 0.95 -0.75 4.49 5.14 2d3rA1 SER 72 HB2 0.06 -0.06 0.02 -0.04 3.95 3.93 2d3rA1 SER 72 HB3 0.06 -0.07 -0.00 -0.04 3.93 3.88 2d3rA1 ALA 73 H 0.07 0.49 0.35 -0.55 8.40 8.76 2d3rA1 ALA 73 HA 0.08 0.11 0.76 -0.75 4.34 4.54 2d3rA1 ALA 73 HB3 0.16 0.01 0.02 -0.04 1.41 1.56 2d3rA1 THR 74 H 0.05 0.21 0.21 -0.55 8.28 8.20 2d3rA1 THR 74 HA 0.01 0.29 1.24 -0.75 4.39 5.17 2d3rA1 THR 74 HB 0.02 0.13 0.18 -0.04 4.32 4.61 2d3rA1 THR 74 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.09 2d3rA1 VAL 75 H 0.03 0.58 0.35 -0.55 8.24 8.66 2d3rA1 VAL 75 HA 0.06 0.13 0.44 -0.75 4.13 4.00 2d3rA1 VAL 75 HB 0.07 0.05 -0.25 -0.04 2.12 1.94 2d3rA1 VAL 75 HG13 0.05 -0.01 -0.30 -0.04 0.97 0.67 2d3rA1 VAL 75 HG23 0.09 0.04 -0.25 -0.04 0.95 0.78 2d3rA1 SER 76 H 0.09 0.32 0.17 -0.55 8.46 8.50 2d3rA1 SER 76 HA 0.10 0.28 1.07 -0.75 4.49 5.19 2d3rA1 SER 76 HB2 0.05 -0.06 -0.30 -0.04 3.95 3.60 2d3rA1 SER 76 HB3 0.06 0.00 -0.06 -0.04 3.93 3.89 2d3rA1 TYR 77 H 0.17 0.73 0.33 -0.55 8.29 8.97 2d3rA1 TYR 77 HA 0.04 0.11 0.78 -0.75 4.56 4.74 2d3rA1 TYR 77 HB2 0.05 0.01 -0.20 -0.04 3.06 2.88 2d3rA1 TYR 77 HB3 0.06 -0.04 0.01 -0.04 2.98 2.97 2d3rA1 TYR 77 HD2 0.04 -0.02 -0.10 -0.04 7.15 7.02 2d3rA1 TYR 77 HE2 0.03 -0.01 0.01 -0.04 6.85 6.84 2d3rA1 ASP 78 H -0.45 0.18 0.17 -0.55 8.40 7.75 2d3rA1 ASP 78 HA -0.07 0.19 0.86 -0.75 4.63 4.85 2d3rA1 ASP 78 HB2 -0.25 -0.03 0.23 -0.04 2.71 2.61 2d3rA1 ASP 78 HB3 -0.12 0.06 0.08 -0.04 2.70 2.67 2d3rA1 VAL 79 H 0.03 0.53 0.30 -0.55 8.24 8.55 2d3rA1 VAL 79 HA -0.04 0.07 0.57 -0.75 4.13 3.97 2d3rA1 VAL 79 HB 0.13 0.15 -0.17 -0.04 2.12 2.19 2d3rA1 VAL 79 HG13 0.14 0.01 -0.19 -0.04 0.97 0.89 2d3rA1 VAL 79 HG23 0.10 -0.03 -0.25 -0.04 0.95 0.73 2d3rA1 ASP 80 H 0.03 0.21 0.10 -0.55 8.40 8.20 2d3rA1 ASP 80 HA 0.15 0.16 0.93 -0.75 4.63 5.12 2d3rA1 ASP 80 HB2 0.01 0.10 0.13 -0.04 2.71 2.92 2d3rA1 ASP 80 HB3 0.00 0.00 0.26 -0.04 2.70 2.92 2d3rA1 LEU 81 H 0.12 0.29 0.00 -0.55 8.37 8.24 2d3rA1 LEU 81 HA 0.03 0.08 0.38 -0.75 4.35 4.09 2d3rA1 LEU 81 HB2 -0.10 0.01 -0.03 -0.04 1.64 1.48 2d3rA1 LEU 81 HB3 0.06 0.05 0.01 -0.04 1.64 1.71 2d3rA1 LEU 81 HG -0.51 0.03 -0.10 -0.04 1.64 1.02 2d3rA1 LEU 81 HD13 -0.45 0.01 -0.10 -0.04 0.93 0.34 2d3rA1 LEU 81 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 2d3rA1 ASN 82 H 0.01 0.03 -0.43 -0.55 8.53 7.59 2d3rA1 ASN 82 HA -0.67 0.13 0.46 -0.75 4.76 3.92 2d3rA1 ASN 82 HB2 -0.18 -0.05 0.06 -0.04 2.88 2.66 2d3rA1 ASN 82 HB3 -0.31 0.05 -0.09 -0.04 2.79 2.40 2d3rA1 ASN 82 HD21 -0.32 0.03 -0.05 -0.04 7.03 6.65 2d3rA1 ASN 82 HD22 -0.22 -0.07 -0.03 -0.04 7.74 7.38 2d3rA1 ASN 83 H -0.06 0.23 -0.12 -0.55 8.53 8.03 2d3rA1 ASN 83 HA -0.06 0.12 0.45 -0.75 4.76 4.51 2d3rA1 ASN 83 HB2 -0.00 0.08 0.11 -0.04 2.88 3.03 2d3rA1 ASN 83 HB3 0.00 0.01 0.05 -0.04 2.79 2.81 2d3rA1 ASN 83 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.96 2d3rA1 ASN 83 HD22 -0.02 -0.00 0.07 -0.04 7.74 7.74 2d3rA1 ILE 84 H 0.06 -0.00 -0.50 -0.55 8.25 7.26 2d3rA1 ILE 84 HA 0.08 0.16 0.53 -0.75 4.18 4.20 2d3rA1 ILE 84 HB 0.08 -0.07 0.01 -0.04 1.89 1.86 2d3rA1 ILE 84 HG12 0.06 0.03 -0.15 -0.04 1.49 1.38 2d3rA1 ILE 84 HG13 0.08 -0.03 -0.12 -0.04 1.21 1.10 2d3rA1 ILE 84 HG23 0.09 -0.01 -0.19 -0.04 0.93 0.79 2d3rA1 ILE 84 HD13 0.06 0.04 -0.20 -0.04 0.88 0.74 2d3rA1 LEU 85 H 0.22 0.38 -0.06 -0.55 8.37 8.36 2d3rA1 LEU 85 HA 0.16 0.15 0.58 -0.75 4.35 4.48 2d3rA1 LEU 85 HB2 0.31 0.06 -0.03 -0.04 1.64 1.95 2d3rA1 LEU 85 HB3 0.16 0.13 -0.11 -0.04 1.64 1.79 2d3rA1 LEU 85 HG 0.11 -0.10 -0.24 -0.04 1.64 1.38 2d3rA1 LEU 85 HD13 0.11 -0.02 -0.12 -0.04 0.93 0.86 2d3rA1 LEU 85 HD23 0.06 0.00 -0.25 -0.04 0.89 0.67 2d3rA1 PRO 86 HA 0.17 0.07 0.63 -0.51 4.44 4.80 2d3rA1 PRO 86 HB2 0.05 0.04 0.09 -0.04 2.28 2.43 2d3rA1 PRO 86 HB3 0.08 0.01 0.18 -0.04 2.02 2.25 2d3rA1 PRO 86 HG2 0.06 0.10 0.01 -0.04 2.03 2.17 2d3rA1 PRO 86 HG3 0.07 -0.06 0.16 -0.04 2.03 2.15 2d3rA1 PRO 86 HD2 0.10 0.07 0.14 -0.04 3.68 3.95 2d3rA1 PRO 86 HD3 0.11 0.17 0.12 -0.04 3.65 4.01 2d3rA1 GLU 87 H -0.26 0.12 0.15 -0.55 8.60 8.06 2d3rA1 GLU 87 HA -2.21 0.08 0.40 -0.75 4.29 1.80 2d3rA1 GLU 87 HB2 -1.41 0.01 0.13 -0.04 2.09 0.78 2d3rA1 GLU 87 HB3 -0.31 -0.05 0.15 -0.04 1.99 1.73 2d3rA1 GLU 87 HG2 -0.36 -0.05 -0.08 -0.04 2.34 1.81 2d3rA1 GLU 87 HG3 -0.76 0.45 0.24 -0.04 2.34 2.23 2d3rA1 TRP 88 H 0.03 0.06 -0.29 -0.55 7.97 7.22 2d3rA1 TRP 88 HA -0.08 0.26 1.05 -0.75 4.62 5.09 2d3rA1 TRP 88 HB2 -0.12 -0.08 0.06 -0.04 3.23 3.04 2d3rA1 TRP 88 HB3 -0.09 0.05 -0.07 -0.04 3.23 3.08 2d3rA1 TRP 88 HD1 -0.20 -0.07 -0.11 -0.04 7.22 6.81 2d3rA1 TRP 88 HE1 -0.44 -0.03 -0.05 -0.04 10.20 9.64 2d3rA1 TRP 88 HE3 -0.05 0.06 -0.46 -0.04 7.59 7.09 2d3rA1 TRP 88 HZ2 -0.58 -0.02 -0.05 -0.04 7.44 6.75 2d3rA1 TRP 88 HZ3 -0.01 0.20 -0.29 -0.04 7.13 7.00 2d3rA1 TRP 88 HH2 -0.11 0.00 -0.06 -0.04 7.19 6.98 2d3rA1 VAL 89 H 0.18 0.56 0.32 -0.55 8.24 8.76 2d3rA1 VAL 89 HA 0.07 0.12 0.97 -0.75 4.13 4.54 2d3rA1 VAL 89 HB -0.01 0.02 0.17 -0.04 2.12 2.26 2d3rA1 VAL 89 HG13 0.03 -0.00 -0.37 -0.04 0.97 0.58 2d3rA1 VAL 89 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.69 2d3rA1 ARG 90 H -0.00 0.60 0.25 -0.55 8.46 8.76 2d3rA1 ARG 90 HA 0.00 0.11 0.75 -0.75 4.34 4.45 2d3rA1 ARG 90 HB2 -0.01 0.03 -0.00 -0.04 1.90 1.88 2d3rA1 ARG 90 HB3 -0.04 0.04 -0.10 -0.04 1.80 1.66 2d3rA1 ARG 90 HG2 0.01 0.12 -0.05 -0.04 1.67 1.71 2d3rA1 ARG 90 HG3 -0.01 -0.16 -0.13 -0.04 1.67 1.33 2d3rA1 ARG 90 HD2 -0.06 0.13 -0.02 -0.04 3.22 3.23 2d3rA1 ARG 90 HD3 -0.05 0.05 -0.10 -0.04 3.22 3.07 2d3rA1 VAL 91 H -0.09 0.21 0.20 -0.55 8.24 8.01 2d3rA1 VAL 91 HA -0.48 0.33 1.20 -0.75 4.13 4.43 2d3rA1 VAL 91 HB -0.27 0.06 0.10 -0.04 2.12 1.97 2d3rA1 VAL 91 HG13 -0.51 -0.02 -0.12 -0.04 0.97 0.28 2d3rA1 VAL 91 HG23 -0.32 -0.02 0.02 -0.04 0.95 0.59 2d3rA1 GLY 92 H -1.19 0.67 0.40 -0.55 8.43 7.77 2d3rA1 GLY 92 HA2 -0.07 0.13 0.95 -0.51 4.01 4.52 2d3rA1 GLY 92 HA3 -0.85 0.03 0.30 -0.51 4.01 2.98 2d3rA1 LEU 93 H -0.44 0.68 0.38 -0.55 8.37 8.44 2d3rA1 LEU 93 HA -0.34 0.25 0.96 -0.75 4.35 4.47 2d3rA1 LEU 93 HB2 -0.66 -0.05 0.15 -0.04 1.64 1.03 2d3rA1 LEU 93 HB3 -0.57 0.03 0.07 -0.04 1.64 1.13 2d3rA1 LEU 93 HG -1.75 -0.05 -0.21 -0.04 1.64 -0.41 2d3rA1 LEU 93 HD13 -1.12 -0.02 -0.04 -0.04 0.93 -0.28 2d3rA1 LEU 93 HD23 -0.96 0.00 0.09 -0.04 0.89 -0.03 2d3rA1 SER 94 H -0.00 0.42 0.21 -0.55 8.46 8.55 2d3rA1 SER 94 HA -0.06 0.23 0.96 -0.75 4.49 4.86 2d3rA1 SER 94 HB2 -0.12 0.12 0.14 -0.04 3.95 4.05 2d3rA1 SER 94 HB3 -0.01 -0.10 -0.10 -0.04 3.93 3.68 2d3rA1 ALA 95 H -0.07 0.73 0.36 -0.55 8.40 8.87 2d3rA1 ALA 95 HA -0.05 0.16 0.76 -0.75 4.34 4.46 2d3rA1 ALA 95 HB3 -0.05 -0.02 0.01 -0.04 1.41 1.31 2d3rA1 SER 96 H -0.01 0.37 0.27 -0.55 8.46 8.55 2d3rA1 SER 96 HA -0.03 0.32 0.89 -0.75 4.49 4.92 2d3rA1 SER 96 HB2 -0.02 0.15 -0.12 -0.04 3.95 3.91 2d3rA1 SER 96 HB3 -0.03 -0.07 -0.36 -0.04 3.93 3.42 2d3rA1 THR 97 H -0.02 0.72 0.43 -0.55 8.28 8.87 2d3rA1 THR 97 HA 0.01 0.07 0.67 -0.75 4.39 4.38 2d3rA1 THR 97 HB 0.00 0.11 0.23 -0.04 4.32 4.62 2d3rA1 THR 97 HG23 0.01 0.04 0.13 -0.04 1.22 1.36 2d3rA1 GLY 98 H -0.01 0.47 0.02 -0.55 8.43 8.36 2d3rA1 GLY 98 HA2 -0.04 0.23 0.85 -0.51 4.01 4.54 2d3rA1 GLY 98 HA3 -0.05 -0.12 0.38 -0.51 4.01 3.70 2d3rA1 LEU 99 H -0.15 0.08 0.14 -0.55 8.37 7.88 2d3rA1 LEU 99 HA -0.16 0.12 0.64 -0.75 4.35 4.19 2d3rA1 LEU 99 HB2 -0.24 0.02 0.12 -0.04 1.64 1.50 2d3rA1 LEU 99 HB3 -0.53 -0.09 0.14 -0.04 1.64 1.13 2d3rA1 LEU 99 HG -0.60 0.03 -0.32 -0.04 1.64 0.71 2d3rA1 LEU 99 HD13 -0.17 0.01 0.03 -0.04 0.93 0.76 2d3rA1 LEU 99 HD23 -0.47 0.00 -0.03 -0.04 0.89 0.35 2d3rA1 TYR 100 H -0.27 -0.02 -0.01 -0.55 8.29 7.44 2d3rA1 TYR 100 HA -0.07 0.14 0.56 -0.75 4.56 4.43 2d3rA1 TYR 100 HB2 -0.23 -0.10 -0.15 -0.04 3.06 2.55 2d3rA1 TYR 100 HB3 -0.10 0.17 -0.14 -0.04 2.98 2.86 2d3rA1 TYR 100 HD2 -0.35 0.02 -0.05 -0.04 7.15 6.73 2d3rA1 TYR 100 HE2 -0.12 0.01 -0.04 -0.04 6.85 6.66 2d3rA1 LYS 101 H 0.10 0.20 0.19 -0.55 8.42 8.36 2d3rA1 LYS 101 HA 0.03 0.21 0.92 -0.75 4.32 4.73 2d3rA1 LYS 101 HB2 0.02 0.05 -0.26 -0.04 1.87 1.63 2d3rA1 LYS 101 HB3 0.01 0.02 -0.46 -0.04 1.79 1.32 2d3rA1 LYS 101 HG2 0.03 -0.08 0.02 -0.04 1.46 1.39 2d3rA1 LYS 101 HG3 0.03 -0.03 -0.15 -0.04 1.46 1.27 2d3rA1 LYS 101 HD2 0.00 0.07 -0.39 -0.04 1.69 1.34 2d3rA1 LYS 101 HD3 -0.01 -0.05 -0.11 -0.04 1.68 1.47 2d3rA1 LYS 101 HE2 0.01 -0.02 0.00 -0.04 2.99 2.95 2d3rA1 LYS 101 HE3 0.00 -0.01 0.05 -0.04 2.99 2.99 2d3rA1 GLU 102 H 0.03 0.35 0.23 -0.55 8.60 8.66 2d3rA1 GLU 102 HA 0.04 0.20 0.61 -0.75 4.29 4.38 2d3rA1 GLU 102 HB2 0.06 0.04 0.09 -0.04 2.09 2.23 2d3rA1 GLU 102 HB3 0.05 -0.05 -0.22 -0.04 1.99 1.73 2d3rA1 GLU 102 HG2 0.04 -0.02 -0.15 -0.04 2.34 2.17 2d3rA1 GLU 102 HG3 0.06 0.18 -0.56 -0.04 2.34 1.99 2d3rA1 THR 103 H 0.05 0.36 0.30 -0.55 8.28 8.44 2d3rA1 THR 103 HA 0.04 0.13 0.81 -0.75 4.39 4.61 2d3rA1 THR 103 HB 0.06 0.01 0.01 -0.04 4.32 4.36 2d3rA1 THR 103 HG23 0.04 0.01 -0.03 -0.04 1.22 1.20 2d3rA1 ASN 104 H 0.03 0.20 0.01 -0.55 8.53 8.22 2d3rA1 ASN 104 HA 0.09 0.18 0.68 -0.75 4.76 4.96 2d3rA1 ASN 104 HB2 0.00 -0.11 0.13 -0.04 2.88 2.86 2d3rA1 ASN 104 HB3 0.00 0.03 0.05 -0.04 2.79 2.82 2d3rA1 ASN 104 HD21 0.06 -0.11 -0.15 -0.04 7.03 6.78 2d3rA1 ASN 104 HD22 0.07 0.01 -0.05 -0.04 7.74 7.74 2d3rA1 THR 105 H 0.13 0.39 -0.09 -0.55 8.28 8.16 2d3rA1 THR 105 HA 0.03 0.21 0.74 -0.75 4.39 4.62 2d3rA1 THR 105 HB 0.11 -0.01 0.05 -0.04 4.32 4.44 2d3rA1 THR 105 HG23 0.07 0.00 -0.20 -0.04 1.22 1.05 2d3rA1 ILE 106 H 0.00 0.75 0.39 -0.55 8.25 8.85 2d3rA1 ILE 106 HA 0.23 0.25 1.12 -0.75 4.18 5.02 2d3rA1 ILE 106 HB -0.14 -0.05 0.14 -0.04 1.89 1.80 2d3rA1 ILE 106 HG12 -0.09 0.02 -0.08 -0.04 1.49 1.30 2d3rA1 ILE 106 HG13 -0.25 0.00 -0.06 -0.04 1.21 0.86 2d3rA1 ILE 106 HG23 0.27 -0.02 -0.04 -0.04 0.93 1.09 2d3rA1 ILE 106 HD13 -0.04 0.01 -0.19 -0.04 0.88 0.63 2d3rA1 LEU 107 H 0.26 0.64 0.33 -0.55 8.37 9.06 2d3rA1 LEU 107 HA 0.30 0.14 0.95 -0.75 4.35 4.98 2d3rA1 LEU 107 HB2 0.14 0.01 0.00 -0.04 1.64 1.76 2d3rA1 LEU 107 HB3 0.14 0.05 0.08 -0.04 1.64 1.87 2d3rA1 LEU 107 HG 0.14 -0.07 -0.32 -0.04 1.64 1.35 2d3rA1 LEU 107 HD13 0.11 0.02 -0.27 -0.04 0.93 0.75 2d3rA1 LEU 107 HD23 0.08 0.00 -0.09 -0.04 0.89 0.85 2d3rA1 SER 108 H 0.38 0.20 0.27 -0.55 8.46 8.76 2d3rA1 SER 108 HA 0.20 0.17 0.51 -0.75 4.49 4.62 2d3rA1 SER 108 HB2 0.13 0.08 0.25 -0.04 3.95 4.36 2d3rA1 SER 108 HB3 0.16 -0.07 -0.22 -0.04 3.93 3.76 2d3rA1 TRP 109 H 0.42 0.82 0.40 -0.55 7.97 9.06 2d3rA1 TRP 109 HA 0.34 0.26 0.95 -0.75 4.62 5.41 2d3rA1 TRP 109 HB2 0.49 0.04 -0.19 -0.04 3.23 3.52 2d3rA1 TRP 109 HB3 0.68 -0.09 -0.03 -0.04 3.23 3.75 2d3rA1 TRP 109 HD1 0.30 0.22 0.25 -0.04 7.22 7.95 2d3rA1 TRP 109 HE1 0.36 -0.01 -0.07 -0.04 10.20 10.44 2d3rA1 TRP 109 HE3 0.32 -0.04 -0.15 -0.04 7.59 7.67 2d3rA1 TRP 109 HZ2 0.23 0.00 -0.26 -0.04 7.44 7.37 2d3rA1 TRP 109 HZ3 0.07 -0.01 -0.24 -0.04 7.13 6.91 2d3rA1 TRP 109 HH2 0.03 0.08 -0.02 -0.04 7.19 7.24 2d3rA1 SER 110 H 0.50 0.69 0.49 -0.55 8.46 9.60 2d3rA1 SER 110 HA -0.40 0.12 0.50 -0.75 4.49 3.96 2d3rA1 SER 110 HB2 -0.18 0.09 0.27 -0.04 3.95 4.09 2d3rA1 SER 110 HB3 -0.04 -0.00 0.18 -0.04 3.93 4.03 2d3rA1 PHE 111 H -0.76 0.55 0.36 -0.55 8.34 7.93 2d3rA1 PHE 111 HA -0.19 0.33 1.16 -0.75 4.62 5.17 2d3rA1 PHE 111 HB2 -0.46 0.01 -0.17 -0.04 3.15 2.49 2d3rA1 PHE 111 HB3 -1.88 -0.09 0.09 -0.04 3.06 1.14 2d3rA1 PHE 111 HD2 -0.00 -0.05 -0.09 -0.04 7.28 7.10 2d3rA1 PHE 111 HE2 0.09 -0.05 -0.14 -0.04 7.38 7.24 2d3rA1 PHE 111 HZ 0.00 -0.03 -0.11 -0.04 7.32 7.15 2d3rA1 THR 112 H -0.43 0.42 0.36 -0.55 8.28 8.08 2d3rA1 THR 112 HA -0.28 0.34 1.21 -0.75 4.39 4.90 2d3rA1 THR 112 HB -0.30 -0.08 0.17 -0.04 4.32 4.08 2d3rA1 THR 112 HG23 -0.27 0.00 -0.03 -0.04 1.22 0.88 2d3rA1 SER 113 H -0.23 0.66 0.39 -0.55 8.46 8.74 2d3rA1 SER 113 HA -0.13 0.27 0.82 -0.75 4.49 4.70 2d3rA1 SER 113 HB2 0.14 0.01 0.10 -0.04 3.95 4.16 2d3rA1 SER 113 HB3 0.16 -0.08 0.11 -0.04 3.93 4.08 2d3rA1 LYS 114 H -0.02 0.74 0.40 -0.55 8.42 8.99 2d3rA1 LYS 114 HA -0.02 0.24 1.19 -0.75 4.32 4.97 2d3rA1 LYS 114 HB2 -0.05 -0.08 0.05 -0.04 1.87 1.74 2d3rA1 LYS 114 HB3 -0.04 0.02 0.07 -0.04 1.79 1.79 2d3rA1 LYS 114 HG2 -0.09 0.08 -0.31 -0.04 1.46 1.10 2d3rA1 LYS 114 HG3 -0.10 -0.01 -0.18 -0.04 1.46 1.13 2d3rA1 LYS 114 HD2 -0.08 -0.02 -0.06 -0.04 1.69 1.48 2d3rA1 LYS 114 HD3 -0.07 0.01 -0.03 -0.04 1.68 1.55 2d3rA1 LYS 114 HE2 -0.14 0.02 -0.08 -0.04 2.99 2.74 2d3rA1 LYS 114 HE3 -0.14 -0.01 -0.07 -0.04 2.99 2.73 2d3rA1 LEU 115 H -0.02 0.77 0.41 -0.55 8.37 8.98 2d3rA1 LEU 115 HA -0.02 0.20 1.05 -0.75 4.35 4.83 2d3rA1 LEU 115 HB2 -0.05 0.00 0.22 -0.04 1.64 1.77 2d3rA1 LEU 115 HB3 -0.07 -0.06 0.01 -0.04 1.64 1.49 2d3rA1 LEU 115 HG -0.31 -0.07 -0.16 -0.04 1.64 1.06 2d3rA1 LEU 115 HD13 -0.08 -0.02 -0.08 -0.04 0.93 0.72 2d3rA1 LEU 115 HD23 -0.10 0.15 -0.30 -0.04 0.89 0.60 2d3rA1 LYS 116 H -0.02 0.79 0.43 -0.55 8.42 9.07 2d3rA1 LYS 116 HA -0.02 0.08 0.83 -0.75 4.32 4.46 2d3rA1 LYS 116 HB2 -0.03 0.03 0.05 -0.04 1.87 1.88 2d3rA1 LYS 116 HB3 -0.03 -0.01 0.08 -0.04 1.79 1.79 2d3rA1 LYS 116 HG2 -0.03 0.13 0.05 -0.04 1.46 1.57 2d3rA1 LYS 116 HG3 -0.03 -0.01 -0.04 -0.04 1.46 1.35 2d3rA1 LYS 116 HD2 -0.05 -0.05 -0.09 -0.04 1.69 1.46 2d3rA1 LYS 116 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 2d3rA1 LYS 116 HE2 -0.04 0.05 -0.01 -0.04 2.99 2.95 2d3rA1 LYS 116 HE3 -0.04 0.00 -0.05 -0.04 2.99 2.86 2d3rA1 THR 117 H -0.01 0.28 0.15 -0.55 8.28 8.15 2d3rA1 THR 117 HA -0.01 0.11 0.56 -0.75 4.39 4.30 2d3rA1 THR 117 HB 0.00 0.05 -0.03 -0.04 4.32 4.29 2d3rA1 THR 117 HG23 0.00 0.02 -0.14 -0.04 1.22 1.06 2d3rA1 ASN 118 H -0.00 0.17 0.11 -0.55 8.53 8.26 2d3rA1 ASN 118 HA -0.01 0.11 0.38 -0.75 4.76 4.48 2d3rA1 ASN 118 HB2 0.00 0.01 0.25 -0.04 2.88 3.10 2d3rA1 ASN 118 HB3 -0.00 0.02 0.13 -0.04 2.79 2.90 2d3rA1 ASN 118 HD21 -0.00 0.04 0.01 -0.04 7.03 7.04 2d3rA1 ASN 118 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 2d3rA1 SER 119 H -0.01 0.62 0.39 -0.55 8.46 8.91 2d3rA1 SER 119 HA -0.01 0.04 0.47 -0.75 4.49 4.24 2d3rA1 SER 119 HB2 -0.00 0.26 -0.22 -0.04 3.95 3.94 2d3rA1 SER 119 HB3 -0.00 0.21 -0.24 -0.04 3.93 3.86 2d3rA1 THR 120 H -0.01 0.08 0.13 -0.55 8.28 7.93 2d3rA1 THR 120 HA -0.02 0.26 0.57 -0.75 4.39 4.45 2d3rA1 THR 120 HB -0.02 0.00 -0.07 -0.04 4.32 4.20 2d3rA1 THR 120 HG23 -0.02 0.01 0.09 -0.04 1.22 1.25 2d3rA1 ALA 121 H -0.01 -0.04 0.06 -0.55 8.40 7.87 2d3rA1 ALA 121 HA -0.00 0.09 0.56 -0.75 4.34 4.23 2d3rA1 ALA 121 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 2d3rA1 ASP 122 H -0.01 0.24 0.15 -0.55 8.40 8.23 2d3rA1 ASP 122 HA -0.01 -0.01 0.57 -0.75 4.63 4.42 2d3rA1 ASP 122 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.71 2d3rA1 ASP 122 HB3 -0.01 0.03 -0.14 -0.04 2.70 2.54 2d3rA1 ALA 123 H -0.01 0.24 0.24 -0.55 8.40 8.33 2d3rA1 ALA 123 HA 0.01 0.03 0.38 -0.75 4.34 4.00 2d3rA1 ALA 123 HB3 0.00 -0.02 -0.07 -0.04 1.41 1.28 2d3rA1 GLN 124 H -0.00 0.38 0.07 -0.55 8.47 8.38 2d3rA1 GLN 124 HA 0.04 0.14 0.49 -0.75 4.36 4.28 2d3rA1 GLN 124 HB2 0.07 0.08 -0.20 -0.04 2.15 2.07 2d3rA1 GLN 124 HB3 0.01 -0.06 -0.05 -0.04 2.02 1.89 2d3rA1 GLN 124 HG2 0.08 0.01 -0.11 -0.04 2.40 2.33 2d3rA1 GLN 124 HG3 0.10 0.03 0.10 -0.04 2.39 2.58 2d3rA1 GLN 124 HE21 0.29 -0.01 -0.03 -0.04 6.97 7.18 2d3rA1 GLN 124 HE22 0.18 0.03 -0.03 -0.04 7.69 7.82 2d3rA1 SER 125 H 0.05 0.31 0.21 -0.55 8.46 8.48 2d3rA1 SER 125 HA 0.02 0.19 0.56 -0.75 4.49 4.50 2d3rA1 SER 125 HB2 -0.02 0.11 0.23 -0.04 3.95 4.22 2d3rA1 SER 125 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.93 2d3rA1 LEU 126 H 0.03 0.63 0.43 -0.55 8.37 8.92 2d3rA1 LEU 126 HA 0.09 0.14 0.92 -0.75 4.35 4.76 2d3rA1 LEU 126 HB2 0.17 0.06 -0.03 -0.04 1.64 1.80 2d3rA1 LEU 126 HB3 0.18 -0.03 0.08 -0.04 1.64 1.83 2d3rA1 LEU 126 HG 0.21 0.02 -0.39 -0.04 1.64 1.44 2d3rA1 LEU 126 HD13 0.17 -0.02 -0.00 -0.04 0.93 1.03 2d3rA1 LEU 126 HD23 0.34 0.01 -0.11 -0.04 0.89 1.09 2d3rA1 HIS 127 H 0.09 0.26 0.17 -0.55 8.41 8.39 2d3rA1 HIS 127 HA -0.23 0.45 0.99 -0.75 4.63 5.09 2d3rA1 HIS 127 HB2 -0.11 0.00 -0.09 -0.04 3.26 3.03 2d3rA1 HIS 127 HB3 -0.08 -0.03 0.11 -0.04 3.20 3.16 2d3rA1 HIS 127 HD2 -0.08 -0.02 -0.07 -0.04 6.97 6.75 2d3rA1 HIS 127 HE1 -0.17 -0.04 -0.15 -0.04 7.75 7.35 2d3rA1 PHE 128 H -0.68 0.46 0.35 -0.55 8.34 7.92 2d3rA1 PHE 128 HA -0.46 0.18 0.87 -0.75 4.62 4.45 2d3rA1 PHE 128 HB2 -0.67 0.01 0.09 -0.04 3.15 2.54 2d3rA1 PHE 128 HB3 -0.54 0.03 0.01 -0.04 3.06 2.52 2d3rA1 PHE 128 HD2 -0.73 0.00 -0.22 -0.04 7.28 6.30 2d3rA1 PHE 128 HE2 -1.07 0.02 -0.12 -0.04 7.38 6.17 2d3rA1 PHE 128 HZ -0.89 0.04 -0.08 -0.04 7.32 6.35 2d3rA1 THR 129 H -0.42 0.26 0.18 -0.55 8.28 7.75 2d3rA1 THR 129 HA -0.28 0.21 1.08 -0.75 4.39 4.65 2d3rA1 THR 129 HB -0.24 -0.03 0.07 -0.04 4.32 4.08 2d3rA1 THR 129 HG23 -0.07 -0.00 -0.15 -0.04 1.22 0.96 2d3rA1 PHE 130 H 0.09 1.07 0.45 -0.55 8.34 9.40 2d3rA1 PHE 130 HA -0.13 0.14 1.00 -0.75 4.62 4.88 2d3rA1 PHE 130 HB2 -0.00 -0.04 0.09 -0.04 3.15 3.16 2d3rA1 PHE 130 HB3 -0.85 0.03 -0.13 -0.04 3.06 2.07 2d3rA1 PHE 130 HD2 0.12 0.05 -0.05 -0.04 7.28 7.36 2d3rA1 PHE 130 HE2 -0.14 -0.02 -0.09 -0.04 7.38 7.09 2d3rA1 PHE 130 HZ 0.18 0.01 -0.11 -0.04 7.32 7.36 2d3rA1 ASN 131 H -0.05 0.02 0.22 -0.55 8.53 8.17 2d3rA1 ASN 131 HA 0.02 0.15 0.99 -0.75 4.76 5.16 2d3rA1 ASN 131 HB2 -0.01 -0.04 0.05 -0.04 2.88 2.84 2d3rA1 ASN 131 HB3 0.01 0.04 0.02 -0.04 2.79 2.83 2d3rA1 ASN 131 HD21 0.01 -0.00 -0.11 -0.04 7.03 6.89 2d3rA1 ASN 131 HD22 -0.01 -0.01 -0.12 -0.04 7.74 7.55 2d3rA1 GLN 132 H -0.07 -0.03 0.25 -0.55 8.47 8.07 2d3rA1 GLN 132 HA -0.01 0.41 0.58 -0.75 4.36 4.59 2d3rA1 GLN 132 HB2 0.01 -0.06 0.01 -0.04 2.15 2.07 2d3rA1 GLN 132 HB3 0.02 -0.09 0.02 -0.04 2.02 1.93 2d3rA1 GLN 132 HG2 0.05 -0.08 0.04 -0.04 2.40 2.37 2d3rA1 GLN 132 HG3 0.08 0.02 0.19 -0.04 2.39 2.64 2d3rA1 GLN 132 HE21 0.05 -0.05 0.05 -0.04 6.97 6.98 2d3rA1 GLN 132 HE22 0.04 -0.10 0.04 -0.04 7.69 7.63 2d3rA1 PHE 133 H 0.22 0.52 0.01 -0.55 8.34 8.54 2d3rA1 PHE 133 HA 0.08 0.03 0.83 -0.75 4.62 4.81 2d3rA1 PHE 133 HB2 0.02 0.01 -0.22 -0.04 3.15 2.92 2d3rA1 PHE 133 HB3 -0.03 0.05 -0.10 -0.04 3.06 2.94 2d3rA1 PHE 133 HD2 -0.14 0.07 -0.19 -0.04 7.28 6.98 2d3rA1 PHE 133 HE2 -0.03 -0.02 -0.45 -0.04 7.38 6.84 2d3rA1 PHE 133 HZ 0.34 -0.02 -0.38 -0.04 7.32 7.23 2d3rA1 SER 134 H 0.14 0.09 0.09 -0.55 8.46 8.23 2d3rA1 SER 134 HA 0.08 0.10 0.37 -0.75 4.49 4.28 2d3rA1 SER 134 HB2 0.05 0.02 0.06 -0.04 3.95 4.04 2d3rA1 SER 134 HB3 0.08 0.06 0.10 -0.04 3.93 4.12 2d3rA1 GLN 135 H 0.05 0.12 0.12 -0.55 8.47 8.21 2d3rA1 GLN 135 HA 0.05 0.18 0.17 -0.75 4.36 4.01 2d3rA1 GLN 135 HB2 0.03 -0.04 0.14 -0.04 2.15 2.24 2d3rA1 GLN 135 HB3 0.02 -0.01 0.03 -0.04 2.02 2.03 2d3rA1 GLN 135 HG2 0.02 -0.01 0.10 -0.04 2.40 2.47 2d3rA1 GLN 135 HG3 0.03 0.14 0.04 -0.04 2.39 2.56 2d3rA1 GLN 135 HE21 0.02 -0.03 0.03 -0.04 6.97 6.94 2d3rA1 GLN 135 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 2d3rA1 ASN 136 H 0.04 -0.08 -1.06 -0.55 8.53 6.88 2d3rA1 ASN 136 HA 0.01 0.20 0.69 -0.75 4.76 4.90 2d3rA1 ASN 136 HB2 0.01 -0.07 -0.34 -0.04 2.88 2.44 2d3rA1 ASN 136 HB3 0.00 -0.06 0.12 -0.04 2.79 2.81 2d3rA1 ASN 136 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.98 2d3rA1 ASN 136 HD22 0.00 0.12 -0.02 -0.04 7.74 7.80 2d3rA1 PRO 137 HA 0.03 -0.04 0.42 -0.51 4.44 4.34 2d3rA1 PRO 137 HB2 -0.00 -0.08 0.07 -0.04 2.28 2.23 2d3rA1 PRO 137 HB3 0.07 -0.01 0.06 -0.04 2.02 2.11 2d3rA1 PRO 137 HG2 -0.02 0.07 0.08 -0.04 2.03 2.12 2d3rA1 PRO 137 HG3 -0.00 0.06 -0.03 -0.04 2.03 2.02 2d3rA1 PRO 137 HD2 -0.00 0.14 0.05 -0.04 3.68 3.83 2d3rA1 PRO 137 HD3 0.03 0.38 -0.05 -0.04 3.65 3.97 2d3rA1 LYS 138 H -0.02 0.17 0.30 -0.55 8.42 8.32 2d3rA1 LYS 138 HA -0.10 0.20 0.46 -0.75 4.32 4.13 2d3rA1 LYS 138 HB2 -0.11 -0.04 0.07 -0.04 1.87 1.75 2d3rA1 LYS 138 HB3 -0.17 0.02 0.15 -0.04 1.79 1.76 2d3rA1 LYS 138 HG2 -0.04 0.07 0.17 -0.04 1.46 1.62 2d3rA1 LYS 138 HG3 -0.06 -0.03 0.07 -0.04 1.46 1.40 2d3rA1 LYS 138 HD2 -0.07 -0.00 0.02 -0.04 1.69 1.60 2d3rA1 LYS 138 HD3 -0.04 0.04 -0.14 -0.04 1.68 1.50 2d3rA1 LYS 138 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 2d3rA1 LYS 138 HE3 -0.02 0.02 0.03 -0.04 2.99 2.98 2d3rA1 ASP 139 H -0.04 -0.04 -0.30 -0.55 8.40 7.48 2d3rA1 ASP 139 HA -0.30 0.22 0.86 -0.75 4.63 4.66 2d3rA1 ASP 139 HB2 -0.24 -0.04 0.16 -0.04 2.71 2.54 2d3rA1 ASP 139 HB3 -0.09 0.03 0.07 -0.04 2.70 2.67 2d3rA1 LEU 140 H -0.04 0.33 -0.26 -0.55 8.37 7.85 2d3rA1 LEU 140 HA -0.01 0.29 1.03 -0.75 4.35 4.90 2d3rA1 LEU 140 HB2 -0.02 0.04 0.03 -0.04 1.64 1.65 2d3rA1 LEU 140 HB3 0.01 0.03 -0.18 -0.04 1.64 1.46 2d3rA1 LEU 140 HG -0.11 -0.15 -0.25 -0.04 1.64 1.09 2d3rA1 LEU 140 HD13 -0.09 -0.00 -0.15 -0.04 0.93 0.66 2d3rA1 LEU 140 HD23 0.18 0.02 -0.26 -0.04 0.89 0.79 2d3rA1 ILE 141 H 0.04 0.78 0.15 -0.55 8.25 8.68 2d3rA1 ILE 141 HA 0.06 0.12 0.81 -0.75 4.18 4.42 2d3rA1 ILE 141 HB -0.01 -0.02 0.11 -0.04 1.89 1.92 2d3rA1 ILE 141 HG12 -0.02 -0.01 -0.05 -0.04 1.49 1.36 2d3rA1 ILE 141 HG13 0.09 -0.07 -0.22 -0.04 1.21 0.97 2d3rA1 ILE 141 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.71 2d3rA1 ILE 141 HD13 -0.32 0.04 -0.08 -0.04 0.88 0.47 2d3rA1 LEU 142 H 0.01 0.22 0.04 -0.55 8.37 8.09 2d3rA1 LEU 142 HA -0.02 0.13 0.78 -0.75 4.35 4.49 2d3rA1 LEU 142 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.66 2d3rA1 LEU 142 HB3 -0.04 0.20 -0.03 -0.04 1.64 1.73 2d3rA1 LEU 142 HG -0.02 0.00 -0.17 -0.04 1.64 1.41 2d3rA1 LEU 142 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.81 2d3rA1 LEU 142 HD23 -0.08 -0.02 -0.19 -0.04 0.89 0.57 2d3rA1 GLN 143 H -0.03 0.62 0.33 -0.55 8.47 8.85 2d3rA1 GLN 143 HA -0.02 0.18 0.91 -0.75 4.36 4.67 2d3rA1 GLN 143 HB2 -0.03 -0.08 0.02 -0.04 2.15 2.03 2d3rA1 GLN 143 HB3 -0.03 -0.08 0.08 -0.04 2.02 1.95 2d3rA1 GLN 143 HG2 -0.02 0.04 -0.15 -0.04 2.40 2.23 2d3rA1 GLN 143 HG3 -0.01 0.04 -0.51 -0.04 2.39 1.87 2d3rA1 GLN 143 HE21 -0.01 0.49 0.15 -0.04 6.97 7.56 2d3rA1 GLN 143 HE22 -0.02 -0.03 -0.07 -0.04 7.69 7.53 2d3rA1 GLY 144 H -0.03 0.09 0.18 -0.55 8.43 8.12 2d3rA1 GLY 144 HA2 -0.04 -0.01 0.41 -0.51 4.01 3.86 2d3rA1 GLY 144 HA3 -0.04 0.07 0.47 -0.51 4.01 4.00 2d3rA1 ASP 145 H -0.04 0.94 0.59 -0.55 8.40 9.35 2d3rA1 ASP 145 HA -0.03 0.06 0.45 -0.75 4.63 4.35 2d3rA1 ASP 145 HB2 -0.03 0.02 0.08 -0.04 2.71 2.73 2d3rA1 ASP 145 HB3 -0.03 -0.11 0.14 -0.04 2.70 2.67 2d3rA1 ALA 146 H -0.04 0.17 -0.23 -0.55 8.40 7.75 2d3rA1 ALA 146 HA -0.06 0.24 0.46 -0.75 4.34 4.23 2d3rA1 ALA 146 HB3 -0.07 -0.06 0.13 -0.04 1.41 1.37 2d3rA1 SER 147 H -0.06 0.52 0.23 -0.55 8.46 8.60 2d3rA1 SER 147 HA -0.04 0.09 0.53 -0.75 4.49 4.32 2d3rA1 SER 147 HB2 -0.02 -0.05 0.11 -0.04 3.95 3.95 2d3rA1 SER 147 HB3 -0.03 0.15 -0.21 -0.04 3.93 3.81 2d3rA1 THR 148 H -0.02 0.25 0.16 -0.55 8.28 8.12 2d3rA1 THR 148 HA -0.04 0.13 1.27 -0.75 4.39 5.00 2d3rA1 THR 148 HB 0.05 0.11 0.01 -0.04 4.32 4.44 2d3rA1 THR 148 HG23 -0.05 -0.02 -0.17 -0.04 1.22 0.93 2d3rA1 ASP 149 H 0.02 0.27 0.20 -0.55 8.40 8.34 2d3rA1 ASP 149 HA 0.02 0.19 0.53 -0.75 4.63 4.61 2d3rA1 ASP 149 HB2 0.02 -0.06 0.18 -0.04 2.71 2.81 2d3rA1 ASP 149 HB3 0.02 0.09 0.06 -0.04 2.70 2.83 2d3rA1 SER 150 H 0.03 0.15 0.16 -0.55 8.46 8.26 2d3rA1 SER 150 HA 0.03 0.20 0.55 -0.75 4.49 4.52 2d3rA1 SER 150 HB2 0.02 0.04 0.18 -0.04 3.95 4.15 2d3rA1 SER 150 HB3 0.02 0.04 0.13 -0.04 3.93 4.08 2d3rA1 ASP 151 H 0.05 -0.06 -0.44 -0.55 8.40 7.40 2d3rA1 ASP 151 HA 0.05 0.21 0.77 -0.75 4.63 4.91 2d3rA1 ASP 151 HB2 0.06 -0.10 -0.02 -0.04 2.71 2.61 2d3rA1 ASP 151 HB3 0.06 0.08 -0.02 -0.04 2.70 2.78 2d3rA1 GLY 152 H 0.08 0.33 -0.13 -0.55 8.43 8.15 2d3rA1 GLY 152 HA2 0.14 0.37 0.34 -0.51 4.01 4.35 2d3rA1 GLY 152 HA3 0.11 0.08 0.77 -0.51 4.01 4.46 2d3rA1 ASN 153 H 0.11 -0.12 0.04 -0.55 8.53 8.01 2d3rA1 ASN 153 HA 0.27 0.34 0.86 -0.75 4.76 5.48 2d3rA1 ASN 153 HB2 0.07 -0.18 -0.01 -0.04 2.88 2.72 2d3rA1 ASN 153 HB3 0.08 0.04 -0.06 -0.04 2.79 2.81 2d3rA1 ASN 153 HD21 0.07 0.06 -0.11 -0.04 7.03 7.01 2d3rA1 ASN 153 HD22 0.07 -0.09 -0.10 -0.04 7.74 7.58 2d3rA1 LEU 154 H -0.02 0.74 0.25 -0.55 8.37 8.80 2d3rA1 LEU 154 HA -0.20 0.23 0.96 -0.75 4.35 4.59 2d3rA1 LEU 154 HB2 -1.31 -0.00 -0.10 -0.04 1.64 0.19 2d3rA1 LEU 154 HB3 -0.57 -0.02 0.19 -0.04 1.64 1.20 2d3rA1 LEU 154 HG -0.30 -0.03 -0.27 -0.04 1.64 0.99 2d3rA1 LEU 154 HD13 -0.32 0.05 -0.20 -0.04 0.93 0.42 2d3rA1 LEU 154 HD23 -0.56 -0.01 -0.12 -0.04 0.89 0.16 2d3rA1 GLN 155 H -0.07 0.50 0.20 -0.55 8.47 8.55 2d3rA1 GLN 155 HA -0.03 0.09 0.83 -0.75 4.36 4.49 2d3rA1 GLN 155 HB2 -0.03 0.03 0.12 -0.04 2.15 2.23 2d3rA1 GLN 155 HB3 -0.01 0.17 0.02 -0.04 2.02 2.16 2d3rA1 GLN 155 HG2 -0.01 -0.11 -0.12 -0.04 2.40 2.13 2d3rA1 GLN 155 HG3 0.00 -0.01 -0.05 -0.04 2.39 2.29 2d3rA1 GLN 155 HE21 0.04 0.03 -0.11 -0.04 6.97 6.88 2d3rA1 GLN 155 HE22 0.03 -0.08 -0.08 -0.04 7.69 7.51 2d3rA1 LEU 156 H -0.07 0.42 0.15 -0.55 8.37 8.31 2d3rA1 LEU 156 HA -0.09 0.02 0.36 -0.75 4.35 3.88 2d3rA1 LEU 156 HB2 -0.07 0.00 0.05 -0.04 1.64 1.59 2d3rA1 LEU 156 HB3 -0.09 -0.00 -0.09 -0.04 1.64 1.42 2d3rA1 LEU 156 HG -0.15 0.03 -0.06 -0.04 1.64 1.41 2d3rA1 LEU 156 HD13 -0.17 -0.02 -0.27 -0.04 0.93 0.43 2d3rA1 LEU 156 HD23 -0.19 0.01 -0.23 -0.04 0.89 0.45 2d3rA1 THR 157 H -0.03 0.09 -0.14 -0.55 8.28 7.66 2d3rA1 THR 157 HA -0.03 0.16 0.59 -0.75 4.39 4.36 2d3rA1 THR 157 HB -0.01 0.04 -0.05 -0.04 4.32 4.25 2d3rA1 THR 157 HG23 -0.03 -0.05 -0.45 -0.04 1.22 0.65 2d3rA1 ARG 158 H -0.02 0.07 0.03 -0.55 8.46 7.99 2d3rA1 ARG 158 HA -0.01 0.14 0.28 -0.75 4.34 4.00 2d3rA1 ARG 158 HB2 -0.02 -0.01 0.08 -0.04 1.90 1.92 2d3rA1 ARG 158 HB3 -0.01 -0.03 -0.12 -0.04 1.80 1.60 2d3rA1 ARG 158 HG2 -0.02 0.16 0.05 -0.04 1.67 1.82 2d3rA1 ARG 158 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.63 2d3rA1 ARG 158 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2d3rA1 ARG 158 HD3 -0.01 -0.11 -0.01 -0.04 3.22 3.05 2d3rA1 VAL 159 H -0.00 0.29 0.06 -0.55 8.24 8.04 2d3rA1 VAL 159 HA 0.01 0.14 0.76 -0.75 4.13 4.28 2d3rA1 VAL 159 HB 0.01 -0.01 0.02 -0.04 2.12 2.09 2d3rA1 VAL 159 HG13 0.02 -0.04 -0.44 -0.04 0.97 0.47 2d3rA1 VAL 159 HG23 0.01 0.05 -0.26 -0.04 0.95 0.71 2d3rA1 SER 160 H 0.00 0.89 0.18 -0.55 8.46 8.99 2d3rA1 SER 160 HA 0.00 0.14 1.06 -0.75 4.49 4.94 2d3rA1 SER 160 HB2 -0.00 0.05 0.10 -0.04 3.95 4.06 2d3rA1 SER 160 HB3 0.00 0.01 0.01 -0.04 3.93 3.90 2d3rA1 ASN 161 H 0.01 0.22 0.07 -0.55 8.53 8.28 2d3rA1 ASN 161 HA 0.01 0.04 0.30 -0.75 4.76 4.36 2d3rA1 ASN 161 HB2 0.01 0.12 0.08 -0.04 2.88 3.05 2d3rA1 ASN 161 HB3 0.01 0.02 0.10 -0.04 2.79 2.87 2d3rA1 ASN 161 HD21 0.00 0.05 -0.01 -0.04 7.03 7.03 2d3rA1 ASN 161 HD22 0.01 0.01 0.06 -0.04 7.74 7.78 2d3rA1 GLY 162 H 0.01 0.06 -0.29 -0.55 8.43 7.67 2d3rA1 GLY 162 HA2 0.02 -0.02 0.21 -0.51 4.01 3.70 2d3rA1 GLY 162 HA3 0.01 0.17 0.56 -0.51 4.01 4.24 2d3rA1 SER 163 H 0.01 0.43 -0.69 -0.55 8.46 7.66 2d3rA1 SER 163 HA 0.01 0.15 0.74 -0.75 4.49 4.64 2d3rA1 SER 163 HB2 0.01 -0.01 -0.03 -0.04 3.95 3.87 2d3rA1 SER 163 HB3 0.01 0.10 0.10 -0.04 3.93 4.10 2d3rA1 PRO 164 HA 0.01 0.16 0.71 -0.51 4.44 4.80 2d3rA1 PRO 164 HB2 0.02 0.05 -0.26 -0.04 2.28 2.04 2d3rA1 PRO 164 HB3 0.02 0.04 -0.37 -0.04 2.02 1.68 2d3rA1 PRO 164 HG2 0.02 -0.00 -0.06 -0.04 2.03 1.95 2d3rA1 PRO 164 HG3 0.03 0.01 -0.10 -0.04 2.03 1.93 2d3rA1 PRO 164 HD2 0.02 0.05 0.24 -0.04 3.68 3.94 2d3rA1 PRO 164 HD3 0.02 0.22 0.05 -0.04 3.65 3.90 2d3rA1 GLN 165 H 0.00 0.55 0.18 -0.55 8.47 8.66 2d3rA1 GLN 165 HA -0.00 0.13 0.81 -0.75 4.36 4.54 2d3rA1 GLN 165 HB2 -0.01 -0.01 -0.07 -0.04 2.15 2.02 2d3rA1 GLN 165 HB3 -0.01 0.04 -0.00 -0.04 2.02 2.01 2d3rA1 GLN 165 HG2 -0.00 -0.07 -0.37 -0.04 2.40 1.91 2d3rA1 GLN 165 HG3 -0.01 -0.01 -0.16 -0.04 2.39 2.17 2d3rA1 GLN 165 HE21 0.00 0.02 -0.15 -0.04 6.97 6.79 2d3rA1 GLN 165 HE22 0.00 0.09 -0.25 -0.04 7.69 7.50 2d3rA1 SER 166 H -0.02 0.08 0.09 -0.55 8.46 8.07 2d3rA1 SER 166 HA -0.02 0.06 0.35 -0.75 4.49 4.12 2d3rA1 SER 166 HB2 -0.04 -0.09 0.05 -0.04 3.95 3.83 2d3rA1 SER 166 HB3 -0.05 0.18 0.12 -0.04 3.93 4.14 2d3rA1 ASN 167 H -0.04 0.48 -0.04 -0.55 8.53 8.39 2d3rA1 ASN 167 HA -0.04 0.19 0.40 -0.75 4.76 4.56 2d3rA1 ASN 167 HB2 -0.04 0.07 -0.06 -0.04 2.88 2.81 2d3rA1 ASN 167 HB3 -0.04 -0.05 0.14 -0.04 2.79 2.80 2d3rA1 ASN 167 HD21 -0.06 -0.04 -0.08 -0.04 7.03 6.81 2d3rA1 ASN 167 HD22 -0.04 0.02 -0.16 -0.04 7.74 7.52 2d3rA1 SER 168 H -0.03 0.14 0.05 -0.55 8.46 8.08 2d3rA1 SER 168 HA -0.03 0.14 0.90 -0.75 4.49 4.75 2d3rA1 SER 168 HB2 -0.02 0.14 -0.19 -0.04 3.95 3.84 2d3rA1 SER 168 HB3 -0.02 0.02 0.07 -0.04 3.93 3.97 2d3rA1 VAL 169 H -0.04 0.20 0.27 -0.55 8.24 8.12 2d3rA1 VAL 169 HA -0.04 0.28 0.90 -0.75 4.13 4.52 2d3rA1 VAL 169 HB -0.07 0.10 0.04 -0.04 2.12 2.16 2d3rA1 VAL 169 HG13 -0.05 -0.02 -0.16 -0.04 0.97 0.70 2d3rA1 VAL 169 HG23 -0.06 -0.02 -0.04 -0.04 0.95 0.79 2d3rA1 GLY 170 H -0.06 0.64 0.27 -0.55 8.43 8.74 2d3rA1 GLY 170 HA2 -0.05 0.08 0.91 -0.51 4.01 4.43 2d3rA1 GLY 170 HA3 -0.06 0.63 0.51 -0.51 4.01 4.58 2d3rA1 ARG 171 H -0.05 0.52 0.33 -0.55 8.46 8.71 2d3rA1 ARG 171 HA -0.02 0.24 0.86 -0.75 4.34 4.67 2d3rA1 ARG 171 HB2 -0.01 -0.07 -0.01 -0.04 1.90 1.77 2d3rA1 ARG 171 HB3 0.11 0.02 -0.01 -0.04 1.80 1.88 2d3rA1 ARG 171 HG2 -0.11 0.11 -0.16 -0.04 1.67 1.48 2d3rA1 ARG 171 HG3 -0.10 -0.11 -0.23 -0.04 1.67 1.20 2d3rA1 ARG 171 HD2 -0.49 -0.06 -0.17 -0.04 3.22 2.47 2d3rA1 ARG 171 HD3 -0.32 0.39 -0.06 -0.04 3.22 3.19 2d3rA1 ALA 172 H -0.00 0.42 0.19 -0.55 8.40 8.46 2d3rA1 ALA 172 HA -0.02 0.23 0.71 -0.75 4.34 4.51 2d3rA1 ALA 172 HB3 -0.13 -0.01 -0.05 -0.04 1.41 1.19 2d3rA1 LEU 173 H 0.04 0.61 0.21 -0.55 8.37 8.68 2d3rA1 LEU 173 HA 0.09 0.18 1.11 -0.75 4.35 4.98 2d3rA1 LEU 173 HB2 0.01 -0.01 0.05 -0.04 1.64 1.65 2d3rA1 LEU 173 HB3 -0.00 0.15 -0.09 -0.04 1.64 1.66 2d3rA1 LEU 173 HG 0.12 -0.16 -0.39 -0.04 1.64 1.17 2d3rA1 LEU 173 HD13 0.06 0.04 -0.14 -0.04 0.93 0.84 2d3rA1 LEU 173 HD23 0.04 0.01 -0.35 -0.04 0.89 0.55 2d3rA1 TYR 174 H 0.29 0.50 0.31 -0.55 8.29 8.84 2d3rA1 TYR 174 HA -0.07 0.08 0.69 -0.75 4.56 4.50 2d3rA1 TYR 174 HB2 -0.59 -0.03 0.13 -0.04 3.06 2.53 2d3rA1 TYR 174 HB3 -0.22 0.03 0.12 -0.04 2.98 2.88 2d3rA1 TYR 174 HD2 -0.33 0.11 -0.03 -0.04 7.15 6.85 2d3rA1 TYR 174 HE2 -0.10 -0.02 0.01 -0.04 6.85 6.71 2d3rA1 TYR 175 H -0.80 0.49 0.33 -0.55 8.29 7.76 2d3rA1 TYR 175 HA -0.18 0.04 0.15 -0.75 4.56 3.82 2d3rA1 TYR 175 HB2 -0.37 0.10 -0.02 -0.04 3.06 2.73 2d3rA1 TYR 175 HB3 -0.40 -0.11 0.10 -0.04 2.98 2.54 2d3rA1 TYR 175 HD2 -0.12 -0.03 -0.24 -0.04 7.15 6.72 2d3rA1 TYR 175 HE2 -0.07 -0.04 -0.04 -0.04 6.85 6.67 2d3rA1 ALA 176 H -0.24 -0.03 -0.08 -0.55 8.40 7.51 2d3rA1 ALA 176 HA 0.04 0.11 0.48 -0.75 4.34 4.22 2d3rA1 ALA 176 HB3 0.28 -0.01 0.05 -0.04 1.41 1.69 2d3rA1 PRO 177 HA 0.13 0.23 0.65 -0.51 4.44 4.94 2d3rA1 PRO 177 HB2 0.18 -0.07 -0.05 -0.04 2.28 2.30 2d3rA1 PRO 177 HB3 0.11 -0.00 0.04 -0.04 2.02 2.13 2d3rA1 PRO 177 HG2 -0.20 -0.03 0.06 -0.04 2.03 1.82 2d3rA1 PRO 177 HG3 -0.10 0.10 0.07 -0.04 2.03 2.06 2d3rA1 PRO 177 HD2 0.03 0.01 0.22 -0.04 3.68 3.90 2d3rA1 PRO 177 HD3 -0.06 0.23 0.30 -0.04 3.65 4.08 2d3rA1 VAL 178 H 0.21 0.74 0.35 -0.55 8.24 8.98 2d3rA1 VAL 178 HA 0.25 0.13 0.78 -0.75 4.13 4.53 2d3rA1 VAL 178 HB 0.09 -0.05 -0.05 -0.04 2.12 2.07 2d3rA1 VAL 178 HG13 0.26 -0.00 -0.25 -0.04 0.97 0.94 2d3rA1 VAL 178 HG23 0.12 0.02 -0.10 -0.04 0.95 0.94 2d3rA1 HIS 179 H -0.09 0.16 0.02 -0.55 8.41 7.95 2d3rA1 HIS 179 HA -1.53 0.17 0.74 -0.75 4.63 3.26 2d3rA1 HIS 179 HB2 -1.23 0.00 0.04 -0.04 3.26 2.04 2d3rA1 HIS 179 HB3 -0.48 -0.04 0.07 -0.04 3.20 2.70 2d3rA1 HIS 179 HD2 -1.51 0.30 0.03 -0.04 6.97 5.74 2d3rA1 HIS 179 HE1 -0.03 -0.06 -0.04 -0.04 7.75 7.58 2d3rA1 VAL 180 H -0.37 0.54 0.23 -0.55 8.24 8.09 2d3rA1 VAL 180 HA 0.02 0.02 0.12 -0.75 4.13 3.54 2d3rA1 VAL 180 HB 0.13 0.04 -0.24 -0.04 2.12 2.00 2d3rA1 VAL 180 HG13 0.13 -0.03 -0.15 -0.04 0.97 0.88 2d3rA1 VAL 180 HG23 -0.11 0.09 -0.16 -0.04 0.95 0.73 2d3rA1 TRP 181 H -0.53 0.43 0.12 -0.55 7.97 7.44 2d3rA1 TRP 181 HA -0.16 0.05 0.30 -0.75 4.62 4.05 2d3rA1 TRP 181 HB2 -0.04 0.05 0.00 -0.04 3.23 3.20 2d3rA1 TRP 181 HB3 0.01 0.05 0.02 -0.04 3.23 3.27 2d3rA1 TRP 181 HD1 0.05 -0.03 -0.31 -0.04 7.22 6.89 2d3rA1 TRP 181 HE1 0.05 0.37 -0.24 -0.04 10.20 10.34 2d3rA1 TRP 181 HE3 -0.02 -0.03 -0.67 -0.04 7.59 6.83 2d3rA1 TRP 181 HZ2 0.05 0.15 -0.02 -0.04 7.44 7.58 2d3rA1 TRP 181 HZ3 0.04 -0.09 -0.11 -0.04 7.13 6.93 2d3rA1 TRP 181 HH2 0.05 -0.02 -0.02 -0.04 7.19 7.16 2d3rA1 ASP 182 H 0.07 0.21 0.11 -0.55 8.40 8.24 2d3rA1 ASP 182 HA 0.00 0.17 0.69 -0.75 4.63 4.75 2d3rA1 ASP 182 HB2 -0.50 0.10 -0.08 -0.04 2.71 2.19 2d3rA1 ASP 182 HB3 -0.08 -0.04 -0.01 -0.04 2.70 2.54 2d3rA1 LYS 183 H 0.24 0.16 0.12 -0.55 8.42 8.39 2d3rA1 LYS 183 HA 0.19 0.17 0.58 -0.75 4.32 4.51 2d3rA1 LYS 183 HB2 0.11 0.06 0.05 -0.04 1.87 2.05 2d3rA1 LYS 183 HB3 0.23 0.04 0.11 -0.04 1.79 2.12 2d3rA1 LYS 183 HG2 0.16 0.04 0.05 -0.04 1.46 1.67 2d3rA1 LYS 183 HG3 0.17 -0.10 0.15 -0.04 1.46 1.64 2d3rA1 LYS 183 HD2 0.09 -0.03 -0.05 -0.04 1.69 1.66 2d3rA1 LYS 183 HD3 0.08 0.04 -0.05 -0.04 1.68 1.72 2d3rA1 LYS 183 HE2 0.10 -0.02 0.03 -0.04 2.99 3.06 2d3rA1 LYS 183 HE3 0.07 0.01 -0.00 -0.04 2.99 3.03 2d3rA1 SER 184 H 0.09 0.00 -0.15 -0.55 8.46 7.86 2d3rA1 SER 184 HA 0.04 0.18 0.45 -0.75 4.49 4.41 2d3rA1 SER 184 HB2 0.04 0.03 0.11 -0.04 3.95 4.08 2d3rA1 SER 184 HB3 0.06 -0.04 0.06 -0.04 3.93 3.96 2d3rA1 ALA 185 H 0.06 0.15 -0.67 -0.55 8.40 7.39 2d3rA1 ALA 185 HA 0.01 0.10 0.57 -0.75 4.34 4.26 2d3rA1 ALA 185 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2d3rA1 VAL 186 H -0.01 0.53 0.38 -0.55 8.24 8.60 2d3rA1 VAL 186 HA -0.01 0.23 0.89 -0.75 4.13 4.48 2d3rA1 VAL 186 HB -0.01 -0.02 0.02 -0.04 2.12 2.06 2d3rA1 VAL 186 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 2d3rA1 VAL 186 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.84 2d3rA1 VAL 187 H -0.02 0.20 0.27 -0.55 8.24 8.15 2d3rA1 VAL 187 HA -0.04 0.17 0.70 -0.75 4.13 4.21 2d3rA1 VAL 187 HB -0.04 -0.04 0.07 -0.04 2.12 2.07 2d3rA1 VAL 187 HG13 -0.07 -0.02 -0.07 -0.04 0.97 0.76 2d3rA1 VAL 187 HG23 -0.05 0.02 -0.13 -0.04 0.95 0.75 2d3rA1 ALA 188 H -0.03 0.11 0.24 -0.55 8.40 8.17 2d3rA1 ALA 188 HA 0.02 0.35 1.10 -0.75 4.34 5.05 2d3rA1 ALA 188 HB3 0.13 0.06 0.15 -0.04 1.41 1.71 2d3rA1 SER 189 H 0.03 0.67 0.42 -0.55 8.46 9.03 2d3rA1 SER 189 HA -0.03 0.12 0.95 -0.75 4.49 4.78 2d3rA1 SER 189 HB2 -0.14 0.23 0.31 -0.04 3.95 4.31 2d3rA1 SER 189 HB3 -0.11 -0.17 -0.05 -0.04 3.93 3.56 2d3rA1 PHE 190 H -0.20 0.51 0.36 -0.55 8.34 8.46 2d3rA1 PHE 190 HA -0.21 0.23 0.80 -0.75 4.62 4.69 2d3rA1 PHE 190 HB2 -0.16 0.13 0.21 -0.04 3.15 3.29 2d3rA1 PHE 190 HB3 0.12 -0.01 -0.02 -0.04 3.06 3.11 2d3rA1 PHE 190 HD2 0.32 0.03 -0.29 -0.04 7.28 7.30 2d3rA1 PHE 190 HE2 0.24 -0.01 -0.20 -0.04 7.38 7.37 2d3rA1 PHE 190 HZ 0.18 0.01 -0.17 -0.04 7.32 7.30 2d3rA1 ASP 191 H -0.20 0.69 0.49 -0.55 8.40 8.82 2d3rA1 ASP 191 HA -0.01 0.34 0.92 -0.75 4.63 5.12 2d3rA1 ASP 191 HB2 -0.13 -0.11 0.14 -0.04 2.71 2.57 2d3rA1 ASP 191 HB3 -0.04 0.04 0.14 -0.04 2.70 2.80 2d3rA1 ALA 192 H 0.06 0.57 0.45 -0.55 8.40 8.94 2d3rA1 ALA 192 HA 0.15 0.33 1.09 -0.75 4.34 5.15 2d3rA1 ALA 192 HB3 -0.08 -0.01 0.04 -0.04 1.41 1.32 2d3rA1 THR 193 H 0.24 0.59 0.44 -0.55 8.28 9.01 2d3rA1 THR 193 HA -0.03 0.34 0.96 -0.75 4.39 4.91 2d3rA1 THR 193 HB 0.12 -0.08 0.08 -0.04 4.32 4.40 2d3rA1 THR 193 HG23 -0.13 0.03 -0.03 -0.04 1.22 1.04 2d3rA1 PHE 194 H -0.22 0.47 0.37 -0.55 8.34 8.40 2d3rA1 PHE 194 HA 0.23 0.15 0.44 -0.75 4.62 4.69 2d3rA1 PHE 194 HB2 0.11 0.16 0.31 -0.04 3.15 3.69 2d3rA1 PHE 194 HB3 0.11 -0.01 0.09 -0.04 3.06 3.21 2d3rA1 PHE 194 HD2 0.05 0.01 -0.24 -0.04 7.28 7.06 2d3rA1 PHE 194 HE2 -0.06 -0.02 -0.16 -0.04 7.38 7.10 2d3rA1 PHE 194 HZ -0.20 0.01 -0.20 -0.04 7.32 6.90 2d3rA1 THR 195 H 0.30 0.37 0.32 -0.55 8.28 8.72 2d3rA1 THR 195 HA -0.14 0.29 1.20 -0.75 4.39 4.99 2d3rA1 THR 195 HB -0.04 0.11 0.07 -0.04 4.32 4.42 2d3rA1 THR 195 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 2d3rA1 PHE 196 H -0.47 0.65 0.36 -0.55 8.34 8.33 2d3rA1 PHE 196 HA 0.16 0.29 1.11 -0.75 4.62 5.43 2d3rA1 PHE 196 HB2 0.19 -0.04 0.03 -0.04 3.15 3.29 2d3rA1 PHE 196 HB3 0.37 -0.01 -0.17 -0.04 3.06 3.21 2d3rA1 PHE 196 HD2 -0.08 -0.02 -0.23 -0.04 7.28 6.90 2d3rA1 PHE 196 HE2 -0.01 0.02 -0.26 -0.04 7.38 7.08 2d3rA1 PHE 196 HZ -0.09 0.03 -0.18 -0.04 7.32 7.04 2d3rA1 LEU 197 H 0.33 0.38 0.16 -0.55 8.37 8.70 2d3rA1 LEU 197 HA 0.21 0.27 0.69 -0.75 4.35 4.76 2d3rA1 LEU 197 HB2 0.10 0.06 -0.22 -0.04 1.64 1.54 2d3rA1 LEU 197 HB3 0.13 -0.08 0.03 -0.04 1.64 1.68 2d3rA1 LEU 197 HG 0.10 -0.10 -0.25 -0.04 1.64 1.34 2d3rA1 LEU 197 HD13 0.10 0.04 -0.42 -0.04 0.93 0.61 2d3rA1 LEU 197 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.79 2d3rA1 ILE 198 H 0.39 0.28 0.08 -0.55 8.25 8.45 2d3rA1 ILE 198 HA 0.17 0.44 1.01 -0.75 4.18 5.04 2d3rA1 ILE 198 HB 0.31 -0.01 0.10 -0.04 1.89 2.25 2d3rA1 ILE 198 HG12 0.20 -0.02 -0.07 -0.04 1.49 1.55 2d3rA1 ILE 198 HG13 0.16 0.20 0.03 -0.04 1.21 1.56 2d3rA1 ILE 198 HG23 0.10 -0.01 -0.20 -0.04 0.93 0.78 2d3rA1 ILE 198 HD13 0.37 -0.06 -0.21 -0.04 0.88 0.95 2d3rA1 LYS 199 H 0.09 0.22 0.32 -0.55 8.42 8.49 2d3rA1 LYS 199 HA 0.05 0.02 0.90 -0.75 4.32 4.53 2d3rA1 LYS 199 HB2 0.07 0.03 -0.13 -0.04 1.87 1.79 2d3rA1 LYS 199 HB3 0.05 -0.01 0.01 -0.04 1.79 1.79 2d3rA1 LYS 199 HG2 0.03 0.03 -0.02 -0.04 1.46 1.45 2d3rA1 LYS 199 HG3 0.03 -0.02 0.12 -0.04 1.46 1.55 2d3rA1 LYS 199 HD2 0.03 0.04 0.03 -0.04 1.69 1.76 2d3rA1 LYS 199 HD3 0.05 -0.01 -0.08 -0.04 1.68 1.60 2d3rA1 LYS 199 HE2 0.02 0.00 -0.02 -0.04 2.99 2.96 2d3rA1 LYS 199 HE3 0.03 0.03 -0.01 -0.04 2.99 2.99 2d3rA1 SER 200 H 0.02 0.29 0.17 -0.55 8.46 8.39 2d3rA1 SER 200 HA 0.02 -0.00 0.29 -0.75 4.49 4.04 2d3rA1 SER 200 HB2 0.03 0.17 0.40 -0.04 3.95 4.51 2d3rA1 SER 200 HB3 0.01 0.11 -0.06 -0.04 3.93 3.95 2d3rA1 THR 201 H 0.02 0.14 0.15 -0.55 8.28 8.04 2d3rA1 THR 201 HA 0.01 0.14 0.57 -0.75 4.39 4.35 2d3rA1 THR 201 HB 0.01 0.01 -0.03 -0.04 4.32 4.27 2d3rA1 THR 201 HG23 0.01 0.01 0.06 -0.04 1.22 1.25 2d3rA1 ASP 202 H 0.02 0.02 -0.08 -0.55 8.40 7.80 2d3rA1 ASP 202 HA 0.01 0.09 0.74 -0.75 4.63 4.71 2d3rA1 ASP 202 HB2 0.02 0.21 0.01 -0.04 2.71 2.91 2d3rA1 ASP 202 HB3 0.02 -0.07 0.10 -0.04 2.70 2.71 2d3rA1 SER 203 H -0.01 0.12 0.14 -0.55 8.46 8.16 2d3rA1 SER 203 HA -0.03 0.14 0.45 -0.75 4.49 4.30 2d3rA1 SER 203 HB2 -0.03 0.02 0.08 -0.04 3.95 3.98 2d3rA1 SER 203 HB3 -0.02 0.03 0.11 -0.04 3.93 4.01 2d3rA1 ASP 204 H -0.06 -0.01 -0.16 -0.55 8.40 7.62 2d3rA1 ASP 204 HA -0.14 0.15 0.63 -0.75 4.63 4.52 2d3rA1 ASP 204 HB2 -0.16 -0.06 0.09 -0.04 2.71 2.54 2d3rA1 ASP 204 HB3 -0.48 -0.04 0.08 -0.04 2.70 2.22 2d3rA1 ILE 205 H -0.07 0.27 0.18 -0.55 8.25 8.08 2d3rA1 ILE 205 HA -0.02 0.19 0.92 -0.75 4.18 4.51 2d3rA1 ILE 205 HB 0.03 0.01 -0.07 -0.04 1.89 1.82 2d3rA1 ILE 205 HG12 0.03 -0.00 -0.33 -0.04 1.49 1.14 2d3rA1 ILE 205 HG13 0.02 -0.06 -0.17 -0.04 1.21 0.96 2d3rA1 ILE 205 HG23 -0.00 0.01 -0.30 -0.04 0.93 0.60 2d3rA1 ILE 205 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.83 2d3rA1 ALA 206 H 0.05 0.36 -0.20 -0.55 8.40 8.06 2d3rA1 ALA 206 HA 0.10 0.10 0.28 -0.75 4.34 4.07 2d3rA1 ALA 206 HB3 -0.05 0.02 -0.09 -0.04 1.41 1.25 2d3rA1 ASP 207 H 0.04 0.45 0.35 -0.55 8.40 8.69 2d3rA1 ASP 207 HA 0.11 -0.02 0.34 -0.75 4.63 4.30 2d3rA1 ASP 207 HB2 0.03 0.18 -0.23 -0.04 2.71 2.65 2d3rA1 ASP 207 HB3 0.06 0.08 -0.23 -0.04 2.70 2.57 2d3rA1 GLY 208 H 0.05 0.23 0.26 -0.55 8.43 8.42 2d3rA1 GLY 208 HA2 0.09 0.12 0.35 -0.51 4.01 4.05 2d3rA1 GLY 208 HA3 0.05 0.15 0.83 -0.51 4.01 4.54 2d3rA1 ILE 209 H -0.00 0.35 0.29 -0.55 8.25 8.34 2d3rA1 ILE 209 HA -0.05 0.27 1.02 -0.75 4.18 4.66 2d3rA1 ILE 209 HB -0.08 -0.04 -0.01 -0.04 1.89 1.72 2d3rA1 ILE 209 HG12 -0.00 0.08 -0.23 -0.04 1.49 1.30 2d3rA1 ILE 209 HG13 -0.00 -0.08 -0.26 -0.04 1.21 0.82 2d3rA1 ILE 209 HG23 -0.17 0.03 -0.06 -0.04 0.93 0.68 2d3rA1 ILE 209 HD13 0.03 0.00 -0.15 -0.04 0.88 0.72 2d3rA1 ALA 210 H -0.09 0.82 0.44 -0.55 8.40 9.02 2d3rA1 ALA 210 HA 0.03 0.33 1.11 -0.75 4.34 5.05 2d3rA1 ALA 210 HB3 0.01 -0.01 -0.12 -0.04 1.41 1.25 2d3rA1 PHE 211 H 0.19 0.52 0.39 -0.55 8.34 8.88 2d3rA1 PHE 211 HA -0.23 0.30 0.89 -0.75 4.62 4.82 2d3rA1 PHE 211 HB2 -0.16 -0.01 0.12 -0.04 3.15 3.06 2d3rA1 PHE 211 HB3 0.11 -0.05 0.17 -0.04 3.06 3.25 2d3rA1 PHE 211 HD2 0.05 -0.04 -0.10 -0.04 7.28 7.15 2d3rA1 PHE 211 HE2 0.31 -0.04 -0.14 -0.04 7.38 7.48 2d3rA1 PHE 211 HZ 0.05 -0.03 -0.12 -0.04 7.32 7.18 2d3rA1 PHE 212 H -1.05 0.63 0.30 -0.55 8.34 7.67 2d3rA1 PHE 212 HA -0.30 0.20 1.01 -0.75 4.62 4.78 2d3rA1 PHE 212 HB2 -0.21 0.12 -0.03 -0.04 3.15 2.98 2d3rA1 PHE 212 HB3 -0.20 -0.05 -0.28 -0.04 3.06 2.48 2d3rA1 PHE 212 HD2 -0.22 -0.01 -0.46 -0.04 7.28 6.55 2d3rA1 PHE 212 HE2 -0.17 0.02 -0.46 -0.04 7.38 6.72 2d3rA1 PHE 212 HZ -0.13 0.00 -0.29 -0.04 7.32 6.86 2d3rA1 ILE 213 H -0.07 0.70 0.42 -0.55 8.25 8.75 2d3rA1 ILE 213 HA -0.28 0.26 0.84 -0.75 4.18 4.24 2d3rA1 ILE 213 HB -0.06 -0.02 0.08 -0.04 1.89 1.84 2d3rA1 ILE 213 HG12 -0.32 0.00 -0.10 -0.04 1.49 1.03 2d3rA1 ILE 213 HG13 -0.39 -0.10 -0.45 -0.04 1.21 0.23 2d3rA1 ILE 213 HG23 -0.09 0.00 -0.10 -0.04 0.93 0.69 2d3rA1 ILE 213 HD13 -0.27 -0.01 -0.14 -0.04 0.88 0.42 2d3rA1 ALA 214 H -0.03 0.35 0.31 -0.55 8.40 8.48 2d3rA1 ALA 214 HA 0.04 0.39 0.88 -0.75 4.34 4.90 2d3rA1 ALA 214 HB3 0.13 -0.01 -0.11 -0.04 1.41 1.38 2d3rA1 ASN 215 H 0.03 0.22 0.28 -0.55 8.53 8.50 2d3rA1 ASN 215 HA 0.04 0.16 0.68 -0.75 4.76 4.89 2d3rA1 ASN 215 HB2 0.02 -0.05 0.12 -0.04 2.88 2.93 2d3rA1 ASN 215 HB3 0.03 0.08 0.25 -0.04 2.79 3.11 2d3rA1 ASN 215 HD21 -0.01 0.04 -0.12 -0.04 7.03 6.90 2d3rA1 ASN 215 HD22 -0.00 -0.07 -0.17 -0.04 7.74 7.45 2d3rA1 THR 216 H 0.02 0.16 0.16 -0.55 8.28 8.07 2d3rA1 THR 216 HA 0.00 0.10 0.04 -0.75 4.39 3.78 2d3rA1 THR 216 HB -0.06 0.07 -0.07 -0.04 4.32 4.22 2d3rA1 THR 216 HG23 0.04 0.03 -0.20 -0.04 1.22 1.05 2d3rA1 ASP 217 H -0.02 0.00 -0.24 -0.55 8.40 7.59 2d3rA1 ASP 217 HA -0.05 0.19 0.38 -0.75 4.63 4.40 2d3rA1 ASP 217 HB2 -0.04 0.02 0.06 -0.04 2.71 2.71 2d3rA1 ASP 217 HB3 -0.05 -0.02 -0.00 -0.04 2.70 2.58 2d3rA1 SER 218 H -0.01 0.38 -0.65 -0.55 8.46 7.63 2d3rA1 SER 218 HA -0.03 -0.10 0.27 -0.75 4.49 3.88 2d3rA1 SER 218 HB2 0.01 0.02 0.01 -0.04 3.95 3.95 2d3rA1 SER 218 HB3 0.06 0.03 -0.08 -0.04 3.93 3.89 2d3rA1 SER 219 H -0.05 0.10 0.15 -0.55 8.46 8.11 2d3rA1 SER 219 HA -0.04 0.16 0.58 -0.75 4.49 4.44 2d3rA1 SER 219 HB2 -0.03 -0.06 0.04 -0.04 3.95 3.85 2d3rA1 SER 219 HB3 -0.03 0.09 -0.00 -0.04 3.93 3.94 2d3rA1 ILE 220 H -0.06 0.06 0.00 -0.55 8.25 7.71 2d3rA1 ILE 220 HA -0.14 0.25 0.35 -0.75 4.18 3.89 2d3rA1 ILE 220 HB -0.06 -0.09 0.07 -0.04 1.89 1.77 2d3rA1 ILE 220 HG12 -0.12 0.16 -0.09 -0.04 1.49 1.41 2d3rA1 ILE 220 HG13 -0.07 -0.05 -0.02 -0.04 1.21 1.02 2d3rA1 ILE 220 HG23 -0.09 0.02 -0.21 -0.04 0.93 0.62 2d3rA1 ILE 220 HD13 -0.06 -0.04 -0.23 -0.04 0.88 0.51 2d3rA1 PRO 221 HA -0.01 0.02 0.31 -0.51 4.44 4.24 2d3rA1 PRO 221 HB2 -0.03 0.01 -0.46 -0.04 2.28 1.77 2d3rA1 PRO 221 HB3 -0.02 -0.04 -0.03 -0.04 2.02 1.89 2d3rA1 PRO 221 HG2 -0.16 0.16 -0.39 -0.04 2.03 1.61 2d3rA1 PRO 221 HG3 -0.11 0.06 -0.00 -0.04 2.03 1.93 2d3rA1 PRO 221 HD2 -0.15 0.03 -0.26 -0.04 3.68 3.25 2d3rA1 PRO 221 HD3 -0.18 0.24 0.14 -0.04 3.65 3.81 2d3rA1 HIS 222 H 0.11 0.09 0.08 -0.55 8.41 8.14 2d3rA1 HIS 222 HA -0.03 0.01 0.33 -0.75 4.63 4.19 2d3rA1 HIS 222 HB2 -0.02 0.01 0.13 -0.04 3.26 3.34 2d3rA1 HIS 222 HB3 -0.01 0.01 0.09 -0.04 3.20 3.24 2d3rA1 HIS 222 HD2 -0.01 0.01 -0.13 -0.04 6.97 6.80 2d3rA1 HIS 222 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.69 2d3rA1 GLY 223 H -0.36 0.10 0.15 -0.55 8.43 7.77 2d3rA1 GLY 223 HA2 -0.16 -0.04 0.31 -0.51 4.01 3.61 2d3rA1 GLY 223 HA3 -0.08 0.09 0.44 -0.51 4.01 3.96 2d3rA1 SER 224 H -0.08 0.22 -0.21 -0.55 8.46 7.85 2d3rA1 SER 224 HA -0.01 0.25 0.55 -0.75 4.49 4.52 2d3rA1 SER 224 HB2 -0.05 -0.17 -0.15 -0.04 3.95 3.53 2d3rA1 SER 224 HB3 -0.03 0.08 -0.47 -0.04 3.93 3.47 2d3rA1 GLY 225 H -0.04 0.26 -0.40 -0.55 8.43 7.70 2d3rA1 GLY 225 HA2 -0.05 0.18 0.06 -0.51 4.01 3.69 2d3rA1 GLY 225 HA3 -0.05 0.05 0.11 -0.51 4.01 3.61 2d3rA1 GLY 226 H -0.01 -0.02 -0.32 -0.55 8.43 7.54 2d3rA1 GLY 226 HA2 -0.00 0.30 0.49 -0.51 4.01 4.29 2d3rA1 GLY 226 HA3 0.00 -0.02 0.26 -0.51 4.01 3.74 2d3rA1 ARG 227 H 0.04 0.19 0.05 -0.55 8.46 8.18 2d3rA1 ARG 227 HA 0.09 0.12 0.32 -0.75 4.34 4.11 2d3rA1 ARG 227 HB2 0.08 0.09 0.07 -0.04 1.90 2.09 2d3rA1 ARG 227 HB3 0.11 -0.01 0.09 -0.04 1.80 1.94 2d3rA1 ARG 227 HG2 0.04 -0.16 -0.00 -0.04 1.67 1.50 2d3rA1 ARG 227 HG3 0.04 0.10 -0.20 -0.04 1.67 1.57 2d3rA1 ARG 227 HD2 0.07 -0.01 -0.02 -0.04 3.22 3.22 2d3rA1 ARG 227 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.18 2d3rA1 LEU 228 H 0.03 -0.19 -0.87 -0.55 8.37 6.80 2d3rA1 LEU 228 HA 0.10 0.24 0.62 -0.75 4.35 4.56 2d3rA1 LEU 228 HB2 0.03 -0.07 -0.22 -0.04 1.64 1.34 2d3rA1 LEU 228 HB3 0.12 0.02 0.03 -0.04 1.64 1.77 2d3rA1 LEU 228 HG 0.04 -0.20 -0.23 -0.04 1.64 1.20 2d3rA1 LEU 228 HD13 0.04 0.04 -0.29 -0.04 0.93 0.68 2d3rA1 LEU 228 HD23 0.04 0.04 -0.30 -0.04 0.89 0.63 2d3rA1 LEU 229 H 0.02 0.64 -0.23 -0.55 8.37 8.25 2d3rA1 LEU 229 HA -0.02 0.03 0.07 -0.75 4.35 3.68 2d3rA1 LEU 229 HB2 -0.00 0.07 -0.42 -0.04 1.64 1.24 2d3rA1 LEU 229 HB3 -0.03 -0.01 -0.19 -0.04 1.64 1.38 2d3rA1 LEU 229 HG 0.04 0.05 -0.42 -0.04 1.64 1.27 2d3rA1 LEU 229 HD13 0.05 -0.00 -0.24 -0.04 0.93 0.69 2d3rA1 LEU 229 HD23 0.03 0.01 -0.36 -0.04 0.89 0.52 2d3rA1 GLY 230 H -0.06 0.27 -0.33 -0.55 8.43 7.77 2d3rA1 GLY 230 HA2 -0.11 0.10 0.20 -0.51 4.01 3.69 2d3rA1 GLY 230 HA3 -0.14 -0.01 0.22 -0.51 4.01 3.57 2d3rA1 LEU 231 H -0.15 0.57 -0.28 -0.55 8.37 7.97 2d3rA1 LEU 231 HA -0.55 0.19 0.74 -0.75 4.35 3.98 2d3rA1 LEU 231 HB2 -0.34 0.05 -0.12 -0.04 1.64 1.18 2d3rA1 LEU 231 HB3 -1.13 -0.08 -0.23 -0.04 1.64 0.15 2d3rA1 LEU 231 HG -0.27 0.24 -0.31 -0.04 1.64 1.26 2d3rA1 LEU 231 HD13 -0.06 -0.04 -0.26 -0.04 0.93 0.52 2d3rA1 LEU 231 HD23 -0.74 -0.01 -0.27 -0.04 0.89 -0.17 2d3rA1 PHE 232 H -0.02 0.19 0.03 -0.55 8.34 7.99 2d3rA1 PHE 232 HA -0.06 0.25 0.85 -0.75 4.62 4.91 2d3rA1 PHE 232 HB2 -0.04 0.02 -0.00 -0.04 3.15 3.09 2d3rA1 PHE 232 HB3 -0.03 -0.04 -0.01 -0.04 3.06 2.94 2d3rA1 PHE 232 HD2 -0.04 0.07 -0.15 -0.04 7.28 7.12 2d3rA1 PHE 232 HE2 -0.03 0.03 -0.43 -0.04 7.38 6.91 2d3rA1 PHE 232 HZ -0.02 -0.03 -0.45 -0.04 7.32 6.77 2d3rA1 PRO 233 HA 0.04 0.22 0.35 -0.51 4.44 4.54 2d3rA1 PRO 233 HB2 0.05 0.01 -0.05 -0.04 2.28 2.25 2d3rA1 PRO 233 HB3 0.04 -0.01 0.06 -0.04 2.02 2.08 2d3rA1 PRO 233 HG2 0.08 -0.11 0.10 -0.04 2.03 2.07 2d3rA1 PRO 233 HG3 0.06 0.06 0.08 -0.04 2.03 2.20 2d3rA1 PRO 233 HD2 0.24 0.11 0.22 -0.04 3.68 4.21 2d3rA1 PRO 233 HD3 0.05 0.18 0.14 -0.04 3.65 3.98 2d3rA1 ASP 234 H 0.09 0.08 -0.08 -0.55 8.40 7.94 2d3rA1 ASP 234 HA 0.03 0.26 0.74 -0.75 4.63 4.90 2d3rA1 ASP 234 HB2 0.01 -0.20 0.15 -0.04 2.71 2.63 2d3rA1 ASP 234 HB3 0.02 0.12 -0.09 -0.04 2.70 2.71 2d3rA1 ALA 235 H -0.01 0.16 0.07 -0.55 8.40 8.08 2d3rA1 ALA 235 HA -0.06 0.19 0.77 -0.75 4.34 4.48 2d3rA1 ALA 235 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 2d3rA1 ASN 236 H -0.05 0.02 -0.17 -0.55 8.53 7.79 2d3rA1 ASN 236 HA -0.05 0.18 0.35 -0.75 4.76 4.48 2d3rA1 ASN 236 HB2 -0.04 0.03 0.05 -0.04 2.88 2.88 2d3rA1 ASN 236 HB3 -0.04 0.08 0.06 -0.04 2.79 2.85 2d3rA1 ASN 236 HD21 -0.00 0.01 -0.00 -0.04 7.03 6.99 2d3rA1 ASN 236 HD22 -0.01 0.06 0.01 -0.04 7.74 7.76