============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 7 0.840 50.445 7.981 39.486 -99.200 -91.000 HIS 9 0.900 59.705 10.085 44.038 -99.200 -91.000 TRP 19 1.040 46.894 12.340 53.300 -99.200 -91.000 TRP6 19 1.020 45.450 12.047 51.454 -99.200 -91.000 HIS 31 0.900 27.162 11.218 50.318 -99.200 -91.000 PHE 46 1.000 30.443 7.782 43.896 -99.200 -91.000 TYR 54 0.840 30.392 14.142 53.827 -99.200 -91.000 HIS 63 0.900 39.899 28.172 57.711 -99.200 -91.000 TRP 64 1.040 41.473 22.120 52.166 -99.200 -91.000 TRP6 64 1.020 43.154 21.430 50.641 -99.200 -91.000 PHE 74 1.000 49.058 28.112 31.901 -99.200 -91.000 PHE 76 1.000 45.599 27.885 26.807 -99.200 -91.000 PHE 83 1.000 36.719 21.454 46.971 -99.200 -91.000 PHE 94 1.000 33.315 11.573 42.651 -99.200 -91.000 TYR 97 0.840 36.369 7.316 28.715 -99.200 -91.000 PHE 99 1.000 35.524 16.672 32.257 -99.200 -91.000 PHE 110 1.000 46.184 24.563 35.735 -99.200 -91.000 HIS 111 0.900 55.010 20.967 39.276 -99.200 -91.000 HIS 130 0.900 35.232 -2.144 37.831 -99.200 -91.000 PHE 131 1.000 31.884 2.198 45.872 -99.200 -91.000 TYR 139 0.840 36.984 2.011 35.967 -99.200 -91.000 TYR 140 0.840 42.679 4.061 43.057 -99.200 -91.000 TYR 153 0.840 55.741 4.264 27.307 -99.200 -91.000 PHE 156 1.000 51.971 12.288 35.465 -99.200 -91.000 PHE 169 1.000 33.016 -5.800 46.085 -99.200 -91.000 TYR 180 0.840 20.328 14.570 44.169 -99.200 -91.000 TYR 185 0.840 21.243 15.565 32.706 -99.200 -91.000 TYR 218 0.840 19.414 -4.640 53.700 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2iA1 LYS 2 HA 0.02 -0.06 0.18 -0.75 4.32 3.70 1d2iA1 LYS 2 HB2 0.02 -0.06 -0.25 -0.04 1.87 1.54 1d2iA1 LYS 2 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.70 1d2iA1 LYS 2 HG2 0.02 0.03 0.05 -0.04 1.46 1.51 1d2iA1 LYS 2 HG3 0.02 0.01 0.05 -0.04 1.46 1.49 1d2iA1 LYS 2 HD2 0.02 -0.07 -0.13 -0.04 1.69 1.47 1d2iA1 LYS 2 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1d2iA1 LYS 2 HE2 0.02 -0.08 0.02 -0.04 2.99 2.91 1d2iA1 LYS 2 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 1d2iA1 ILE 3 H 0.03 0.13 0.13 -0.55 8.25 7.99 1d2iA1 ILE 3 HA -0.01 0.39 1.07 -0.75 4.18 4.87 1d2iA1 ILE 3 HB 0.07 -0.03 0.02 -0.04 1.89 1.91 1d2iA1 ILE 3 HG12 0.08 -0.01 -0.03 -0.04 1.49 1.50 1d2iA1 ILE 3 HG13 0.13 -0.06 -0.24 -0.04 1.21 0.99 1d2iA1 ILE 3 HG23 0.03 0.01 -0.24 -0.04 0.93 0.69 1d2iA1 ILE 3 HD13 0.30 -0.01 -0.13 -0.04 0.88 1.00 1d2iA1 ASP 4 H -0.17 0.56 0.37 -0.55 8.40 8.62 1d2iA1 ASP 4 HA 0.01 0.18 0.86 -0.75 4.63 4.92 1d2iA1 ASP 4 HB2 -0.07 0.02 -0.04 -0.04 2.71 2.58 1d2iA1 ASP 4 HB3 -0.40 -0.09 0.01 -0.04 2.70 2.18 1d2iA1 ILE 5 H 0.06 0.23 0.17 -0.55 8.25 8.15 1d2iA1 ILE 5 HA 0.09 0.38 1.16 -0.75 4.18 5.06 1d2iA1 ILE 5 HB -0.02 -0.03 0.01 -0.04 1.89 1.81 1d2iA1 ILE 5 HG12 -0.00 0.03 -0.16 -0.04 1.49 1.32 1d2iA1 ILE 5 HG13 0.11 -0.06 -0.56 -0.04 1.21 0.67 1d2iA1 ILE 5 HG23 -0.15 -0.02 -0.28 -0.04 0.93 0.45 1d2iA1 ILE 5 HD13 0.11 0.01 -0.13 -0.04 0.88 0.82 1d2iA1 THR 6 H 0.13 0.72 0.31 -0.55 8.28 8.89 1d2iA1 THR 6 HA -0.07 0.12 0.79 -0.75 4.39 4.47 1d2iA1 THR 6 HB 0.11 -0.03 0.08 -0.04 4.32 4.45 1d2iA1 THR 6 HG23 -0.36 0.02 -0.06 -0.04 1.22 0.77 1d2iA1 ASP 7 H -0.25 0.18 0.16 -0.55 8.40 7.94 1d2iA1 ASP 7 HA -0.13 0.32 1.21 -0.75 4.63 5.28 1d2iA1 ASP 7 HB2 -0.16 0.04 0.11 -0.04 2.71 2.65 1d2iA1 ASP 7 HB3 -0.13 -0.19 0.01 -0.04 2.70 2.35 1d2iA1 TYR 8 H 0.06 0.69 0.40 -0.55 8.29 8.89 1d2iA1 TYR 8 HA -0.11 0.15 0.95 -0.75 4.56 4.79 1d2iA1 TYR 8 HB2 0.16 0.02 0.15 -0.04 3.06 3.34 1d2iA1 TYR 8 HB3 -0.01 0.08 0.02 -0.04 2.98 3.02 1d2iA1 TYR 8 HD2 0.03 0.09 -0.04 -0.04 7.15 7.18 1d2iA1 TYR 8 HE2 0.02 -0.01 -0.20 -0.04 6.85 6.62 1d2iA1 ASN 9 H -0.17 0.20 0.14 -0.55 8.53 8.15 1d2iA1 ASN 9 HA -0.21 0.05 0.33 -0.75 4.76 4.17 1d2iA1 ASN 9 HB2 -0.02 0.05 -0.34 -0.04 2.88 2.53 1d2iA1 ASN 9 HB3 -0.03 0.13 0.10 -0.04 2.79 2.94 1d2iA1 ASN 9 HD21 -0.86 0.18 -0.31 -0.04 7.03 6.00 1d2iA1 ASN 9 HD22 -0.07 0.46 -0.56 -0.04 7.74 7.53 1d2iA1 HIS 10 H -0.40 0.03 -0.39 -0.55 8.41 7.10 1d2iA1 HIS 10 HA -0.05 -0.05 0.21 -0.75 4.63 3.98 1d2iA1 HIS 10 HB2 -0.01 0.30 -0.28 -0.04 3.26 3.23 1d2iA1 HIS 10 HB3 -0.02 -0.06 0.10 -0.04 3.20 3.18 1d2iA1 HIS 10 HD2 -0.02 0.10 -0.15 -0.04 6.97 6.85 1d2iA1 HIS 10 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.67 1d2iA1 ALA 11 H -0.03 0.23 -0.32 -0.55 8.40 7.74 1d2iA1 ALA 11 HA 0.02 0.19 0.38 -0.75 4.34 4.18 1d2iA1 ALA 11 HB3 -0.01 -0.00 -0.13 -0.04 1.41 1.23 1d2iA1 ASP 12 H -0.05 0.00 -0.38 -0.55 8.40 7.43 1d2iA1 ASP 12 HA -0.13 0.10 0.34 -0.75 4.63 4.18 1d2iA1 ASP 12 HB2 -0.07 0.07 -0.01 -0.04 2.71 2.65 1d2iA1 ASP 12 HB3 -0.11 -0.04 0.01 -0.04 2.70 2.53 1d2iA1 GLU 13 H 0.03 0.33 -0.34 -0.55 8.60 8.08 1d2iA1 GLU 13 HA 0.01 0.12 0.58 -0.75 4.29 4.25 1d2iA1 GLU 13 HB2 0.03 0.14 0.03 -0.04 2.09 2.25 1d2iA1 GLU 13 HB3 -0.00 -0.00 0.08 -0.04 1.99 2.02 1d2iA1 GLU 13 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.26 1d2iA1 GLU 13 HG3 0.04 -0.15 -0.07 -0.04 2.34 2.12 1d2iA1 ILE 14 H 0.02 0.18 -0.29 -0.55 8.25 7.61 1d2iA1 ILE 14 HA 0.04 0.16 0.84 -0.75 4.18 4.47 1d2iA1 ILE 14 HB 0.05 -0.03 0.09 -0.04 1.89 1.96 1d2iA1 ILE 14 HG12 0.05 -0.02 -0.10 -0.04 1.49 1.38 1d2iA1 ILE 14 HG13 0.06 -0.01 -0.13 -0.04 1.21 1.10 1d2iA1 ILE 14 HG23 0.07 0.02 -0.13 -0.04 0.93 0.85 1d2iA1 ILE 14 HD13 0.08 0.01 -0.00 -0.04 0.88 0.93 1d2iA1 LEU 15 H 0.02 0.52 0.06 -0.55 8.37 8.42 1d2iA1 LEU 15 HA 0.09 -0.02 0.36 -0.75 4.35 4.03 1d2iA1 LEU 15 HB2 0.01 0.04 0.03 -0.04 1.64 1.69 1d2iA1 LEU 15 HB3 -0.02 0.00 0.02 -0.04 1.64 1.60 1d2iA1 LEU 15 HG 0.22 0.01 -0.23 -0.04 1.64 1.60 1d2iA1 LEU 15 HD13 0.21 -0.01 -0.11 -0.04 0.93 0.98 1d2iA1 LEU 15 HD23 -0.11 -0.02 -0.13 -0.04 0.89 0.58 1d2iA1 ASN 16 H 0.11 0.12 0.16 -0.55 8.53 8.37 1d2iA1 ASN 16 HA 0.08 0.19 0.45 -0.75 4.76 4.73 1d2iA1 ASN 16 HB2 0.07 0.15 0.16 -0.04 2.88 3.22 1d2iA1 ASN 16 HB3 0.11 -0.09 0.16 -0.04 2.79 2.94 1d2iA1 ASN 16 HD21 0.04 -0.00 0.04 -0.04 7.03 7.06 1d2iA1 ASN 16 HD22 0.04 0.11 0.06 -0.04 7.74 7.91 1d2iA1 PRO 17 HA 0.23 0.11 0.35 -0.51 4.44 4.61 1d2iA1 PRO 17 HB2 0.09 -0.01 0.03 -0.04 2.28 2.36 1d2iA1 PRO 17 HB3 0.12 0.04 0.08 -0.04 2.02 2.22 1d2iA1 PRO 17 HG2 0.06 0.03 0.08 -0.04 2.03 2.16 1d2iA1 PRO 17 HG3 0.08 0.17 0.08 -0.04 2.03 2.32 1d2iA1 PRO 17 HD2 0.07 0.02 0.20 -0.04 3.68 3.93 1d2iA1 PRO 17 HD3 0.07 0.25 0.24 -0.04 3.65 4.16 1d2iA1 GLN 18 H 0.10 0.14 -0.20 -0.55 8.47 7.97 1d2iA1 GLN 18 HA 0.09 0.12 0.42 -0.75 4.36 4.23 1d2iA1 GLN 18 HB2 0.06 0.02 0.05 -0.04 2.15 2.25 1d2iA1 GLN 18 HB3 0.06 -0.02 0.04 -0.04 2.02 2.06 1d2iA1 GLN 18 HG2 0.04 0.03 -0.05 -0.04 2.40 2.38 1d2iA1 GLN 18 HG3 0.07 0.04 -0.28 -0.04 2.39 2.17 1d2iA1 GLN 18 HE21 0.04 0.02 -0.02 -0.04 6.97 6.97 1d2iA1 GLN 18 HE22 0.06 0.05 -0.04 -0.04 7.69 7.73 1d2iA1 LEU 19 H 0.16 0.09 -0.24 -0.55 8.37 7.82 1d2iA1 LEU 19 HA 0.29 0.12 0.38 -0.75 4.35 4.39 1d2iA1 LEU 19 HB2 0.24 0.05 0.08 -0.04 1.64 1.96 1d2iA1 LEU 19 HB3 0.44 0.04 -0.05 -0.04 1.64 2.03 1d2iA1 LEU 19 HG 0.03 -0.08 0.00 -0.04 1.64 1.55 1d2iA1 LEU 19 HD13 -0.05 0.01 -0.00 -0.04 0.93 0.84 1d2iA1 LEU 19 HD23 -0.30 0.02 -0.07 -0.04 0.89 0.49 1d2iA1 TRP 20 H 0.38 0.59 -0.22 -0.55 7.97 8.18 1d2iA1 TRP 20 HA 0.11 0.02 0.32 -0.75 4.62 4.32 1d2iA1 TRP 20 HB2 0.08 0.01 -0.07 -0.04 3.23 3.21 1d2iA1 TRP 20 HB3 0.07 0.11 -0.01 -0.04 3.23 3.36 1d2iA1 TRP 20 HD1 0.04 0.05 -0.14 -0.04 7.22 7.12 1d2iA1 TRP 20 HE1 0.02 0.01 -0.10 -0.04 10.20 10.08 1d2iA1 TRP 20 HE3 0.04 0.03 -0.06 -0.04 7.59 7.56 1d2iA1 TRP 20 HZ2 0.01 0.02 -0.12 -0.04 7.44 7.31 1d2iA1 TRP 20 HZ3 -0.01 0.01 -0.13 -0.04 7.13 6.96 1d2iA1 TRP 20 HH2 -0.00 0.01 -0.15 -0.04 7.19 7.01 1d2iA1 LYS 21 H 0.14 0.44 -0.35 -0.55 8.42 8.10 1d2iA1 LYS 21 HA -0.30 -0.02 0.34 -0.75 4.32 3.59 1d2iA1 LYS 21 HB2 0.04 0.05 0.11 -0.04 1.87 2.03 1d2iA1 LYS 21 HB3 0.03 0.11 0.14 -0.04 1.79 2.03 1d2iA1 LYS 21 HG2 -0.04 0.00 -0.21 -0.04 1.46 1.17 1d2iA1 LYS 21 HG3 -0.04 -0.05 0.02 -0.04 1.46 1.35 1d2iA1 LYS 21 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1d2iA1 LYS 21 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1d2iA1 LYS 21 HE2 0.00 0.02 -0.04 -0.04 2.99 2.92 1d2iA1 LYS 21 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1d2iA1 GLU 22 H 0.06 0.44 -0.32 -0.55 8.60 8.24 1d2iA1 GLU 22 HA -0.03 0.02 0.39 -0.75 4.29 3.91 1d2iA1 GLU 22 HB2 0.38 0.13 0.12 -0.04 2.09 2.68 1d2iA1 GLU 22 HB3 0.24 0.00 -0.01 -0.04 1.99 2.18 1d2iA1 GLU 22 HG2 0.11 -0.02 0.03 -0.04 2.34 2.41 1d2iA1 GLU 22 HG3 0.10 0.02 0.05 -0.04 2.34 2.47 1d2iA1 ILE 23 H -0.19 0.36 -0.26 -0.55 8.25 7.61 1d2iA1 ILE 23 HA -0.43 0.07 0.39 -0.75 4.18 3.46 1d2iA1 ILE 23 HB -0.49 0.05 0.08 -0.04 1.89 1.49 1d2iA1 ILE 23 HG12 -0.20 0.20 -0.00 -0.04 1.49 1.45 1d2iA1 ILE 23 HG13 -0.18 -0.05 -0.10 -0.04 1.21 0.83 1d2iA1 ILE 23 HG23 -0.27 -0.02 -0.18 -0.04 0.93 0.41 1d2iA1 ILE 23 HD13 -1.35 -0.01 -0.14 -0.04 0.88 -0.66 1d2iA1 GLU 24 H -0.96 0.76 -0.05 -0.55 8.60 7.80 1d2iA1 GLU 24 HA -0.62 -0.01 0.23 -0.75 4.29 3.13 1d2iA1 GLU 24 HB2 -1.83 -0.01 0.02 -0.04 2.09 0.23 1d2iA1 GLU 24 HB3 -0.68 0.07 0.10 -0.04 1.99 1.43 1d2iA1 GLU 24 HG2 -0.19 0.01 -0.28 -0.04 2.34 1.83 1d2iA1 GLU 24 HG3 -0.15 -0.04 -0.05 -0.04 2.34 2.06 1d2iA1 GLU 25 H -0.28 0.65 -0.17 -0.55 8.60 8.25 1d2iA1 GLU 25 HA -0.11 -0.02 0.32 -0.75 4.29 3.73 1d2iA1 GLU 25 HB2 -0.06 -0.05 0.01 -0.04 2.09 1.95 1d2iA1 GLU 25 HB3 -0.09 -0.05 0.08 -0.04 1.99 1.89 1d2iA1 GLU 25 HG2 -0.14 0.44 0.27 -0.04 2.34 2.87 1d2iA1 GLU 25 HG3 -0.10 0.06 0.01 -0.04 2.34 2.28 1d2iA1 THR 26 H -0.18 0.36 -0.41 -0.55 8.28 7.51 1d2iA1 THR 26 HA -0.02 0.01 0.36 -0.75 4.39 3.98 1d2iA1 THR 26 HB -0.20 0.15 0.14 -0.04 4.32 4.37 1d2iA1 THR 26 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.96 1d2iA1 LEU 27 H -0.16 0.46 -0.14 -0.55 8.37 7.98 1d2iA1 LEU 27 HA -0.03 0.05 0.39 -0.75 4.35 4.00 1d2iA1 LEU 27 HB2 -0.10 0.03 -0.01 -0.04 1.64 1.52 1d2iA1 LEU 27 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.52 1d2iA1 LEU 27 HG -0.17 0.24 0.00 -0.04 1.64 1.68 1d2iA1 LEU 27 HD13 -0.03 -0.04 -0.14 -0.04 0.93 0.68 1d2iA1 LEU 27 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 1d2iA1 LEU 28 H -0.08 0.51 -0.19 -0.55 8.37 8.06 1d2iA1 LEU 28 HA -0.03 0.07 0.50 -0.75 4.35 4.15 1d2iA1 LEU 28 HB2 -0.05 0.06 0.08 -0.04 1.64 1.69 1d2iA1 LEU 28 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.49 1d2iA1 LEU 28 HG -0.06 0.11 -0.02 -0.04 1.64 1.63 1d2iA1 LEU 28 HD13 -0.03 -0.04 -0.10 -0.04 0.93 0.72 1d2iA1 LEU 28 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1d2iA1 LYS 29 H -0.02 0.43 -0.27 -0.55 8.42 8.01 1d2iA1 LYS 29 HA 0.00 -0.01 0.28 -0.75 4.32 3.84 1d2iA1 LYS 29 HB2 0.02 -0.05 0.07 -0.04 1.87 1.87 1d2iA1 LYS 29 HB3 0.07 0.22 0.14 -0.04 1.79 2.17 1d2iA1 LYS 29 HG2 0.21 0.02 0.02 -0.04 1.46 1.67 1d2iA1 LYS 29 HG3 0.06 -0.08 0.05 -0.04 1.46 1.45 1d2iA1 LYS 29 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 1d2iA1 LYS 29 HD3 0.04 0.04 -0.01 -0.04 1.68 1.71 1d2iA1 LYS 29 HE2 0.09 0.01 -0.03 -0.04 2.99 3.02 1d2iA1 LYS 29 HE3 0.05 -0.05 -0.01 -0.04 2.99 2.93 1d2iA1 PRO 31 HA -0.13 -0.01 0.09 -0.51 4.44 3.89 1d2iA1 PRO 31 HB2 -0.30 -0.10 -0.19 -0.04 2.28 1.65 1d2iA1 PRO 31 HB3 -0.15 0.05 -0.05 -0.04 2.02 1.83 1d2iA1 PRO 31 HG2 -0.16 -0.11 -0.07 -0.04 2.03 1.64 1d2iA1 PRO 31 HG3 -0.09 0.03 0.18 -0.04 2.03 2.11 1d2iA1 PRO 31 HD2 -0.38 -0.11 -0.13 -0.04 3.68 3.02 1d2iA1 PRO 31 HD3 -0.16 0.09 -1.46 -0.04 3.65 2.07 1d2iA1 LEU 32 H -0.14 0.20 0.16 -0.55 8.37 8.04 1d2iA1 LEU 32 HA -0.20 0.05 0.49 -0.75 4.35 3.94 1d2iA1 LEU 32 HB2 -0.16 0.06 0.07 -0.04 1.64 1.58 1d2iA1 LEU 32 HB3 -0.14 -0.01 0.12 -0.04 1.64 1.56 1d2iA1 LEU 32 HG -0.24 -0.03 -0.43 -0.04 1.64 0.90 1d2iA1 LEU 32 HD13 -0.63 -0.01 0.00 -0.04 0.93 0.25 1d2iA1 LEU 32 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.65 1d2iA1 HIS 33 H -0.27 0.14 0.26 -0.55 8.41 7.99 1d2iA1 HIS 33 HA -0.22 0.29 0.96 -0.75 4.63 4.90 1d2iA1 HIS 33 HB2 -0.48 -0.03 0.19 -0.04 3.26 2.90 1d2iA1 HIS 33 HB3 -0.26 -0.09 0.02 -0.04 3.20 2.83 1d2iA1 HIS 33 HD2 -0.07 -0.10 -0.10 -0.04 6.97 6.66 1d2iA1 HIS 33 HE1 -0.65 0.10 -0.05 -0.04 7.75 7.10 1d2iA1 VAL 34 H -0.16 0.72 0.43 -0.55 8.24 8.68 1d2iA1 VAL 34 HA -0.18 0.24 1.14 -0.75 4.13 4.58 1d2iA1 VAL 34 HB -0.08 0.00 0.05 -0.04 2.12 2.06 1d2iA1 VAL 34 HG13 -0.13 -0.01 -0.39 -0.04 0.97 0.41 1d2iA1 VAL 34 HG23 -0.10 0.00 -0.20 -0.04 0.95 0.61 1d2iA1 LYS 35 H -0.05 0.59 0.34 -0.55 8.42 8.74 1d2iA1 LYS 35 HA -0.01 0.16 0.65 -0.75 4.32 4.37 1d2iA1 LYS 35 HB2 0.13 0.01 0.21 -0.04 1.87 2.18 1d2iA1 LYS 35 HB3 0.13 -0.02 -0.07 -0.04 1.79 1.78 1d2iA1 LYS 35 HG2 -0.02 -0.06 -0.16 -0.04 1.46 1.18 1d2iA1 LYS 35 HG3 0.00 0.04 -0.33 -0.04 1.46 1.13 1d2iA1 LYS 35 HD2 -0.02 -0.10 -0.04 -0.04 1.69 1.49 1d2iA1 LYS 35 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.52 1d2iA1 LYS 35 HE2 0.03 0.25 0.01 -0.04 2.99 3.24 1d2iA1 LYS 35 HE3 0.11 -0.07 0.01 -0.04 2.99 3.00 1d2iA1 ALA 36 H 0.02 0.14 0.19 -0.55 8.40 8.20 1d2iA1 ALA 36 HA -0.01 0.29 0.61 -0.75 4.34 4.48 1d2iA1 ALA 36 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 1d2iA1 SER 37 H -0.01 0.72 0.23 -0.55 8.46 8.85 1d2iA1 SER 37 HA -0.02 0.06 0.58 -0.75 4.49 4.36 1d2iA1 SER 37 HB2 -0.00 0.10 0.03 -0.04 3.95 4.04 1d2iA1 SER 37 HB3 -0.01 0.17 0.14 -0.04 3.93 4.20 1d2iA1 ASP 38 H -0.03 0.12 0.18 -0.55 8.40 8.12 1d2iA1 ASP 38 HA -0.02 0.18 0.86 -0.75 4.63 4.89 1d2iA1 ASP 38 HB2 -0.05 0.21 0.03 -0.04 2.71 2.86 1d2iA1 ASP 38 HB3 -0.06 -0.04 0.08 -0.04 2.70 2.64 1d2iA1 GLN 39 H -0.01 0.07 -0.10 -0.55 8.47 7.88 1d2iA1 GLN 39 HA -0.00 0.06 0.47 -0.75 4.36 4.13 1d2iA1 GLN 39 HB2 0.00 -0.04 0.10 -0.04 2.15 2.17 1d2iA1 GLN 39 HB3 0.00 0.04 0.02 -0.04 2.02 2.03 1d2iA1 GLN 39 HG2 0.01 0.21 -0.15 -0.04 2.40 2.43 1d2iA1 GLN 39 HG3 0.01 -0.05 0.09 -0.04 2.39 2.39 1d2iA1 GLN 39 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 1d2iA1 GLN 39 HE22 0.01 0.08 -0.01 -0.04 7.69 7.72 1d2iA1 ALA 40 H 0.00 0.11 0.17 -0.55 8.40 8.14 1d2iA1 ALA 40 HA 0.00 0.03 0.34 -0.75 4.34 3.96 1d2iA1 ALA 40 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1d2iA1 SER 41 H 0.00 0.11 0.19 -0.55 8.46 8.22 1d2iA1 SER 41 HA 0.00 0.00 0.40 -0.75 4.49 4.15 1d2iA1 SER 41 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 1d2iA1 SER 41 HB3 0.00 -0.09 -0.30 -0.04 3.93 3.50 1d2iA1 LYS 42 H 0.00 0.49 -0.56 -0.55 8.42 7.80 1d2iA1 LYS 42 HA -0.00 0.18 0.41 -0.75 4.32 4.16 1d2iA1 LYS 42 HB2 0.00 -0.05 0.17 -0.04 1.87 1.95 1d2iA1 LYS 42 HB3 0.00 0.09 -0.01 -0.04 1.79 1.84 1d2iA1 LYS 42 HG2 0.00 0.13 -0.24 -0.04 1.46 1.31 1d2iA1 LYS 42 HG3 -0.00 -0.13 -0.10 -0.04 1.46 1.19 1d2iA1 LYS 42 HD2 0.00 0.05 -0.03 -0.04 1.69 1.67 1d2iA1 LYS 42 HD3 0.01 -0.07 -0.03 -0.04 1.68 1.54 1d2iA1 LYS 42 HE2 0.00 -0.09 -0.04 -0.04 2.99 2.83 1d2iA1 LYS 42 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1d2iA1 VAL 43 H -0.00 -0.00 -0.04 -0.55 8.24 7.65 1d2iA1 VAL 43 HA -0.01 0.11 0.26 -0.75 4.13 3.74 1d2iA1 VAL 43 HB -0.00 -0.04 0.08 -0.04 2.12 2.12 1d2iA1 VAL 43 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.86 1d2iA1 VAL 43 HG23 -0.00 -0.03 -0.12 -0.04 0.95 0.76 1d2iA1 GLY 44 H -0.01 0.65 0.31 -0.55 8.43 8.83 1d2iA1 GLY 44 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.84 1d2iA1 GLY 44 HA3 -0.01 0.12 0.65 -0.51 4.01 4.26 1d2iA1 SER 45 H -0.01 0.47 -0.32 -0.55 8.46 8.05 1d2iA1 SER 45 HA -0.01 0.04 0.50 -0.75 4.49 4.27 1d2iA1 SER 45 HB2 -0.00 0.01 0.12 -0.04 3.95 4.04 1d2iA1 SER 45 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 1d2iA1 LEU 46 H -0.02 0.11 0.22 -0.55 8.37 8.14 1d2iA1 LEU 46 HA -0.02 0.25 0.63 -0.75 4.35 4.46 1d2iA1 LEU 46 HB2 -0.03 0.01 0.14 -0.04 1.64 1.72 1d2iA1 LEU 46 HB3 -0.04 -0.01 -0.01 -0.04 1.64 1.54 1d2iA1 LEU 46 HG -0.04 -0.00 0.06 -0.04 1.64 1.62 1d2iA1 LEU 46 HD13 -0.07 0.01 -0.19 -0.04 0.93 0.63 1d2iA1 LEU 46 HD23 -0.04 0.00 -0.22 -0.04 0.89 0.60 1d2iA1 ILE 47 H -0.01 0.58 0.38 -0.55 8.25 8.65 1d2iA1 ILE 47 HA 0.04 0.22 0.66 -0.75 4.18 4.35 1d2iA1 ILE 47 HB 0.06 0.02 0.00 -0.04 1.89 1.92 1d2iA1 ILE 47 HG12 0.00 0.06 -0.17 -0.04 1.49 1.34 1d2iA1 ILE 47 HG13 -0.00 -0.01 -0.25 -0.04 1.21 0.91 1d2iA1 ILE 47 HG23 0.02 -0.02 -0.33 -0.04 0.93 0.56 1d2iA1 ILE 47 HD13 0.01 -0.04 -0.09 -0.04 0.88 0.72 1d2iA1 PHE 48 H 0.16 0.70 0.26 -0.55 8.34 8.92 1d2iA1 PHE 48 HA -0.20 0.14 0.57 -0.75 4.62 4.38 1d2iA1 PHE 48 HB2 -0.12 0.13 0.12 -0.04 3.15 3.24 1d2iA1 PHE 48 HB3 -0.10 -0.09 0.16 -0.04 3.06 2.99 1d2iA1 PHE 48 HD2 -0.50 -0.03 -0.13 -0.04 7.28 6.58 1d2iA1 PHE 48 HE2 -1.00 -0.03 -0.08 -0.04 7.38 6.22 1d2iA1 PHE 48 HZ -0.93 -0.01 -0.08 -0.04 7.32 6.26 1d2iA1 ASP 49 H -0.73 0.74 0.27 -0.55 8.40 8.13 1d2iA1 ASP 49 HA -0.14 0.19 0.83 -0.75 4.63 4.75 1d2iA1 ASP 49 HB2 -0.08 0.04 -0.38 -0.04 2.71 2.25 1d2iA1 ASP 49 HB3 -0.20 0.04 -0.26 -0.04 2.70 2.24 1d2iA1 PRO 50 HA -0.15 0.12 0.44 -0.51 4.44 4.34 1d2iA1 PRO 50 HB2 0.28 -0.01 -0.02 -0.04 2.28 2.50 1d2iA1 PRO 50 HB3 0.24 0.11 0.06 -0.04 2.02 2.39 1d2iA1 PRO 50 HG2 0.03 -0.02 0.05 -0.04 2.03 2.04 1d2iA1 PRO 50 HG3 0.10 0.09 0.06 -0.04 2.03 2.24 1d2iA1 PRO 50 HD2 -0.04 0.05 0.24 -0.04 3.68 3.88 1d2iA1 PRO 50 HD3 0.08 0.36 0.15 -0.04 3.65 4.20 1d2iA1 VAL 51 H -0.08 0.14 -0.17 -0.55 8.24 7.58 1d2iA1 VAL 51 HA -0.01 0.11 0.39 -0.75 4.13 3.87 1d2iA1 VAL 51 HB -0.28 -0.04 0.05 -0.04 2.12 1.82 1d2iA1 VAL 51 HG13 -0.11 0.02 -0.11 -0.04 0.97 0.73 1d2iA1 VAL 51 HG23 -0.17 0.03 -0.04 -0.04 0.95 0.74 1d2iA1 GLY 52 H 0.00 0.07 -0.21 -0.55 8.43 7.75 1d2iA1 GLY 52 HA2 0.06 0.08 0.28 -0.51 4.01 3.91 1d2iA1 GLY 52 HA3 0.04 0.09 0.21 -0.51 4.01 3.84 1d2iA1 THR 53 H -0.28 0.38 -0.26 -0.55 8.28 7.58 1d2iA1 THR 53 HA -0.52 0.11 0.45 -0.75 4.39 3.68 1d2iA1 THR 53 HB -0.14 -0.03 0.09 -0.04 4.32 4.20 1d2iA1 THR 53 HG23 0.12 0.00 -0.10 -0.04 1.22 1.21 1d2iA1 ASN 54 H 0.10 0.59 -0.13 -0.55 8.53 8.54 1d2iA1 ASN 54 HA 0.18 0.00 0.44 -0.75 4.76 4.63 1d2iA1 ASN 54 HB2 0.10 0.16 0.20 -0.04 2.88 3.29 1d2iA1 ASN 54 HB3 0.08 -0.04 -0.05 -0.04 2.79 2.73 1d2iA1 ASN 54 HD21 0.16 -0.12 -0.02 -0.04 7.03 7.01 1d2iA1 ASN 54 HD22 0.19 0.09 -0.04 -0.04 7.74 7.94 1d2iA1 GLN 55 H 0.02 0.52 -0.23 -0.55 8.47 8.24 1d2iA1 GLN 55 HA 0.05 0.01 0.46 -0.75 4.36 4.14 1d2iA1 GLN 55 HB2 0.05 0.02 0.09 -0.04 2.15 2.27 1d2iA1 GLN 55 HB3 0.04 0.08 0.09 -0.04 2.02 2.19 1d2iA1 GLN 55 HG2 0.05 -0.02 -0.02 -0.04 2.40 2.37 1d2iA1 GLN 55 HG3 0.03 0.00 -0.12 -0.04 2.39 2.26 1d2iA1 GLN 55 HE21 0.03 0.01 0.00 -0.04 6.97 6.96 1d2iA1 GLN 55 HE22 0.01 0.00 0.01 -0.04 7.69 7.68 1d2iA1 TYR 56 H 0.02 0.49 -0.20 -0.55 8.29 8.05 1d2iA1 TYR 56 HA -0.04 -0.00 0.35 -0.75 4.56 4.11 1d2iA1 TYR 56 HB2 -0.27 0.04 0.12 -0.04 3.06 2.91 1d2iA1 TYR 56 HB3 -0.20 0.09 0.16 -0.04 2.98 2.99 1d2iA1 TYR 56 HD2 0.03 -0.04 -0.21 -0.04 7.15 6.89 1d2iA1 TYR 56 HE2 -0.00 0.05 -0.07 -0.04 6.85 6.78 1d2iA1 ILE 57 H 0.12 0.48 -0.16 -0.55 8.25 8.14 1d2iA1 ILE 57 HA -0.02 0.06 0.35 -0.75 4.18 3.82 1d2iA1 ILE 57 HB 0.08 0.05 0.11 -0.04 1.89 2.09 1d2iA1 ILE 57 HG12 0.03 0.01 -0.06 -0.04 1.49 1.42 1d2iA1 ILE 57 HG13 0.12 0.11 0.04 -0.04 1.21 1.44 1d2iA1 ILE 57 HG23 -0.30 -0.02 -0.16 -0.04 0.93 0.41 1d2iA1 ILE 57 HD13 0.12 -0.03 -0.10 -0.04 0.88 0.82 1d2iA1 LYS 58 H 0.11 0.54 -0.17 -0.55 8.42 8.34 1d2iA1 LYS 58 HA 0.29 -0.02 0.41 -0.75 4.32 4.25 1d2iA1 LYS 58 HB2 0.24 0.03 0.14 -0.04 1.87 2.23 1d2iA1 LYS 58 HB3 0.09 0.11 0.17 -0.04 1.79 2.12 1d2iA1 LYS 58 HG2 0.11 0.00 -0.16 -0.04 1.46 1.36 1d2iA1 LYS 58 HG3 0.22 -0.03 0.04 -0.04 1.46 1.66 1d2iA1 LYS 58 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 1d2iA1 LYS 58 HD3 0.05 -0.00 -0.00 -0.04 1.68 1.68 1d2iA1 LYS 58 HE2 0.04 0.00 -0.03 -0.04 2.99 2.96 1d2iA1 LYS 58 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 1d2iA1 ASP 59 H -0.03 0.64 -0.14 -0.55 8.40 8.32 1d2iA1 ASP 59 HA -0.04 -0.02 0.36 -0.75 4.63 4.18 1d2iA1 ASP 59 HB2 -0.19 0.12 0.12 -0.04 2.71 2.73 1d2iA1 ASP 59 HB3 -0.13 -0.06 0.02 -0.04 2.70 2.49 1d2iA1 GLU 60 H -0.19 0.39 -0.36 -0.55 8.60 7.90 1d2iA1 GLU 60 HA -0.17 0.06 0.63 -0.75 4.29 4.06 1d2iA1 GLU 60 HB2 -0.20 0.10 0.14 -0.04 2.09 2.08 1d2iA1 GLU 60 HB3 -0.16 -0.06 -0.05 -0.04 1.99 1.68 1d2iA1 GLU 60 HG2 -0.54 -0.03 -0.04 -0.04 2.34 1.69 1d2iA1 GLU 60 HG3 -0.32 0.02 -0.04 -0.04 2.34 1.96 1d2iA1 LEU 61 H -0.20 0.56 0.04 -0.55 8.37 8.21 1d2iA1 LEU 61 HA -0.12 0.11 0.56 -0.75 4.35 4.15 1d2iA1 LEU 61 HB2 -0.57 0.05 0.05 -0.04 1.64 1.13 1d2iA1 LEU 61 HB3 -0.47 -0.09 -0.07 -0.04 1.64 0.97 1d2iA1 LEU 61 HG -0.51 0.17 0.02 -0.04 1.64 1.28 1d2iA1 LEU 61 HD13 -1.31 -0.03 -0.14 -0.04 0.93 -0.59 1d2iA1 LEU 61 HD23 -0.63 -0.01 -0.16 -0.04 0.89 0.05 1d2iA1 VAL 62 H 0.02 0.51 0.03 -0.55 8.24 8.26 1d2iA1 VAL 62 HA 0.17 0.29 0.50 -0.75 4.13 4.33 1d2iA1 VAL 62 HB 0.05 0.09 0.10 -0.04 2.12 2.32 1d2iA1 VAL 62 HG13 0.08 -0.02 -0.04 -0.04 0.97 0.95 1d2iA1 VAL 62 HG23 0.20 0.01 0.09 -0.04 0.95 1.20 1d2iA1 PRO 63 HA -0.09 0.03 0.44 -0.51 4.44 4.31 1d2iA1 PRO 63 HB2 -0.08 0.10 -0.03 -0.04 2.28 2.22 1d2iA1 PRO 63 HB3 -0.06 -0.06 0.10 -0.04 2.02 1.95 1d2iA1 PRO 63 HG2 -0.06 0.21 0.11 -0.04 2.03 2.24 1d2iA1 PRO 63 HG3 -0.03 -0.08 0.03 -0.04 2.03 1.91 1d2iA1 PRO 63 HD2 -0.06 0.15 -0.61 -0.04 3.68 3.12 1d2iA1 PRO 63 HD3 -0.01 0.05 -0.02 -0.04 3.65 3.63 1d2iA1 LYS 64 H -0.02 0.34 -0.70 -0.55 8.42 7.48 1d2iA1 LYS 64 HA -0.22 0.10 0.73 -0.75 4.32 4.17 1d2iA1 LYS 64 HB2 0.22 0.10 0.12 -0.04 1.87 2.27 1d2iA1 LYS 64 HB3 0.16 -0.11 0.16 -0.04 1.79 1.96 1d2iA1 LYS 64 HG2 -0.03 -0.07 -0.03 -0.04 1.46 1.30 1d2iA1 LYS 64 HG3 -0.04 0.27 0.02 -0.04 1.46 1.66 1d2iA1 LYS 64 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1d2iA1 LYS 64 HD3 0.03 -0.11 0.02 -0.04 1.68 1.58 1d2iA1 LYS 64 HE2 -0.04 -0.06 -0.02 -0.04 2.99 2.83 1d2iA1 LYS 64 HE3 -0.08 0.11 -0.03 -0.04 2.99 2.94 1d2iA1 HIS 65 H -0.20 0.40 -0.45 -0.55 8.41 7.62 1d2iA1 HIS 65 HA 0.03 0.07 0.28 -0.75 4.63 4.26 1d2iA1 HIS 65 HB2 -0.09 0.20 0.15 -0.04 3.26 3.47 1d2iA1 HIS 65 HB3 -0.07 -0.10 0.18 -0.04 3.20 3.17 1d2iA1 HIS 65 HD2 -0.02 -0.01 -0.15 -0.04 6.97 6.75 1d2iA1 HIS 65 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.65 1d2iA1 TRP 66 H 0.34 0.43 -0.13 -0.55 7.97 8.06 1d2iA1 TRP 66 HA 0.08 0.10 0.71 -0.75 4.62 4.76 1d2iA1 TRP 66 HB2 -0.03 -0.00 -0.19 -0.04 3.23 2.97 1d2iA1 TRP 66 HB3 0.09 -0.05 -0.16 -0.04 3.23 3.07 1d2iA1 TRP 66 HD1 -0.07 0.11 -0.15 -0.04 7.22 7.07 1d2iA1 TRP 66 HE1 -0.04 -0.03 -0.08 -0.04 10.20 10.01 1d2iA1 TRP 66 HE3 0.11 -0.04 -0.34 -0.04 7.59 7.28 1d2iA1 TRP 66 HZ2 0.03 0.06 -0.03 -0.04 7.44 7.46 1d2iA1 TRP 66 HZ3 0.09 0.08 -0.30 -0.04 7.13 6.96 1d2iA1 TRP 66 HH2 0.09 -0.05 -0.17 -0.04 7.19 7.02 1d2iA1 LYS 67 H 0.19 0.62 0.33 -0.55 8.42 9.01 1d2iA1 LYS 67 HA 0.16 0.09 0.68 -0.75 4.32 4.50 1d2iA1 LYS 67 HB2 0.09 0.03 0.12 -0.04 1.87 2.07 1d2iA1 LYS 67 HB3 0.07 0.04 -0.01 -0.04 1.79 1.85 1d2iA1 LYS 67 HG2 0.07 -0.00 -0.03 -0.04 1.46 1.45 1d2iA1 LYS 67 HG3 0.04 0.04 0.01 -0.04 1.46 1.52 1d2iA1 LYS 67 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1d2iA1 LYS 67 HD3 0.03 0.00 0.00 -0.04 1.68 1.67 1d2iA1 LYS 67 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1d2iA1 LYS 67 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 1d2iA1 ASN 68 H 0.11 0.13 0.18 -0.55 8.53 8.40 1d2iA1 ASN 68 HA -0.15 0.31 0.96 -0.75 4.76 5.13 1d2iA1 ASN 68 HB2 0.18 -0.00 0.07 -0.04 2.88 3.09 1d2iA1 ASN 68 HB3 0.03 -0.04 0.13 -0.04 2.79 2.86 1d2iA1 ASN 68 HD21 -0.54 -0.13 0.07 -0.04 7.03 6.40 1d2iA1 ASN 68 HD22 -1.47 0.13 0.16 -0.04 7.74 6.52 1d2iA1 ASN 69 H -0.31 0.68 0.32 -0.55 8.53 8.67 1d2iA1 ASN 69 HA -0.13 0.14 0.27 -0.75 4.76 4.29 1d2iA1 ASN 69 HB2 -0.08 0.06 -0.27 -0.04 2.88 2.55 1d2iA1 ASN 69 HB3 -0.07 -0.04 0.10 -0.04 2.79 2.75 1d2iA1 ASN 69 HD21 -0.09 -0.05 -0.04 -0.04 7.03 6.81 1d2iA1 ASN 69 HD22 -0.07 0.00 -0.05 -0.04 7.74 7.58 1d2iA1 ILE 70 H -0.04 0.25 -0.15 -0.55 8.25 7.76 1d2iA1 ILE 70 HA -0.01 0.09 0.36 -0.75 4.18 3.87 1d2iA1 ILE 70 HB -0.01 -0.12 0.01 -0.04 1.89 1.73 1d2iA1 ILE 70 HG12 0.03 -0.00 -0.15 -0.04 1.49 1.32 1d2iA1 ILE 70 HG13 0.04 -0.02 -0.37 -0.04 1.21 0.81 1d2iA1 ILE 70 HG23 -0.03 0.07 -0.10 -0.04 0.93 0.83 1d2iA1 ILE 70 HD13 0.08 0.04 -0.18 -0.04 0.88 0.78 1d2iA1 PRO 71 HA -0.04 0.24 0.69 -0.51 4.44 4.83 1d2iA1 PRO 71 HB2 -0.03 0.03 -0.02 -0.04 2.28 2.23 1d2iA1 PRO 71 HB3 -0.02 -0.02 0.14 -0.04 2.02 2.08 1d2iA1 PRO 71 HG2 -0.03 0.00 0.05 -0.04 2.03 2.02 1d2iA1 PRO 71 HG3 -0.02 -0.03 0.08 -0.04 2.03 2.01 1d2iA1 PRO 71 HD2 -0.02 0.03 0.23 -0.04 3.68 3.88 1d2iA1 PRO 71 HD3 -0.02 0.19 0.25 -0.04 3.65 4.02 1d2iA1 ILE 72 H -0.04 0.56 0.11 -0.55 8.25 8.33 1d2iA1 ILE 72 HA -0.16 0.16 0.58 -0.75 4.18 4.00 1d2iA1 ILE 72 HB -0.02 0.10 -0.21 -0.04 1.89 1.71 1d2iA1 ILE 72 HG12 -0.24 0.03 -0.25 -0.04 1.49 0.99 1d2iA1 ILE 72 HG13 -0.06 -0.06 -0.48 -0.04 1.21 0.57 1d2iA1 ILE 72 HG23 -0.04 0.02 -0.31 -0.04 0.93 0.55 1d2iA1 ILE 72 HD13 0.13 -0.06 -0.54 -0.04 0.88 0.37 1d2iA1 PRO 73 HA -0.02 0.02 0.37 -0.51 4.44 4.30 1d2iA1 PRO 73 HB2 0.05 -0.10 -0.02 -0.04 2.28 2.16 1d2iA1 PRO 73 HB3 -0.00 0.00 0.06 -0.04 2.02 2.03 1d2iA1 PRO 73 HG2 -0.00 0.12 0.03 -0.04 2.03 2.15 1d2iA1 PRO 73 HG3 -0.04 0.11 0.04 -0.04 2.03 2.10 1d2iA1 PRO 73 HD2 -0.11 0.04 0.10 -0.04 3.68 3.68 1d2iA1 PRO 73 HD3 -0.15 0.33 0.23 -0.04 3.65 4.02 1d2iA1 LYS 74 H -0.01 0.16 0.16 -0.55 8.42 8.18 1d2iA1 LYS 74 HA -0.00 0.13 0.38 -0.75 4.32 4.07 1d2iA1 LYS 74 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 1d2iA1 LYS 74 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 1d2iA1 LYS 74 HG2 -0.00 0.01 0.06 -0.04 1.46 1.48 1d2iA1 LYS 74 HG3 -0.00 0.07 0.12 -0.04 1.46 1.60 1d2iA1 LYS 74 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 1d2iA1 LYS 74 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 1d2iA1 LYS 74 HE2 -0.01 -0.18 0.19 -0.04 2.99 2.94 1d2iA1 LYS 74 HE3 -0.01 0.04 0.05 -0.04 2.99 3.03 1d2iA1 ARG 75 H -0.05 0.10 -0.30 -0.55 8.46 7.66 1d2iA1 ARG 75 HA -0.03 0.07 0.43 -0.75 4.34 4.04 1d2iA1 ARG 75 HB2 -0.22 0.02 0.09 -0.04 1.90 1.75 1d2iA1 ARG 75 HB3 -0.10 -0.03 0.05 -0.04 1.80 1.68 1d2iA1 ARG 75 HG2 -0.12 -0.07 -0.09 -0.04 1.67 1.35 1d2iA1 ARG 75 HG3 -0.61 0.08 -0.30 -0.04 1.67 0.79 1d2iA1 ARG 75 HD2 -0.26 -0.01 -0.04 -0.04 3.22 2.87 1d2iA1 ARG 75 HD3 -0.11 -0.04 -0.03 -0.04 3.22 3.01 1d2iA1 PHE 76 H 0.01 0.62 -0.44 -0.55 8.34 7.97 1d2iA1 PHE 76 HA -0.60 0.17 0.86 -0.75 4.62 4.30 1d2iA1 PHE 76 HB2 -0.08 0.10 -0.04 -0.04 3.15 3.09 1d2iA1 PHE 76 HB3 -0.07 -0.07 0.11 -0.04 3.06 2.99 1d2iA1 PHE 76 HD2 -0.04 -0.02 -0.04 -0.04 7.28 7.14 1d2iA1 PHE 76 HE2 0.15 0.01 -0.06 -0.04 7.38 7.44 1d2iA1 PHE 76 HZ 0.13 0.04 -0.06 -0.04 7.32 7.38 1d2iA1 ASP 77 H -0.06 0.46 -0.21 -0.55 8.40 8.05 1d2iA1 ASP 77 HA -0.04 0.29 0.32 -0.75 4.63 4.44 1d2iA1 ASP 77 HB2 0.02 -0.04 0.07 -0.04 2.71 2.71 1d2iA1 ASP 77 HB3 0.01 -0.01 0.13 -0.04 2.70 2.79 1d2iA1 PHE 78 H -0.43 0.11 -0.41 -0.55 8.34 7.07 1d2iA1 PHE 78 HA 0.05 0.08 0.48 -0.75 4.62 4.48 1d2iA1 PHE 78 HB2 0.05 -0.01 0.06 -0.04 3.15 3.21 1d2iA1 PHE 78 HB3 0.05 -0.02 0.04 -0.04 3.06 3.08 1d2iA1 PHE 78 HD2 0.07 -0.02 -0.17 -0.04 7.28 7.11 1d2iA1 PHE 78 HE2 0.10 0.09 -0.02 -0.04 7.38 7.51 1d2iA1 PHE 78 HZ 0.25 0.03 0.03 -0.04 7.32 7.59 1d2iA1 LEU 79 H -0.43 0.66 -0.33 -0.55 8.37 7.71 1d2iA1 LEU 79 HA 0.02 0.05 0.64 -0.75 4.35 4.30 1d2iA1 LEU 79 HB2 -0.05 0.25 0.06 -0.04 1.64 1.86 1d2iA1 LEU 79 HB3 -0.08 -0.08 0.06 -0.04 1.64 1.49 1d2iA1 LEU 79 HG -0.45 -0.07 -0.07 -0.04 1.64 1.02 1d2iA1 LEU 79 HD13 -0.30 -0.01 0.00 -0.04 0.93 0.59 1d2iA1 LEU 79 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.90 1d2iA1 GLY 80 H -0.02 0.36 -0.23 -0.55 8.43 7.99 1d2iA1 GLY 80 HA2 0.04 -0.03 0.19 -0.51 4.01 3.69 1d2iA1 GLY 80 HA3 0.05 0.14 0.81 -0.51 4.01 4.49 1d2iA1 THR 81 H 0.02 0.06 0.16 -0.55 8.28 7.97 1d2iA1 THR 81 HA -0.00 0.24 0.84 -0.75 4.39 4.72 1d2iA1 THR 81 HB -0.01 0.02 0.05 -0.04 4.32 4.35 1d2iA1 THR 81 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.15 1d2iA1 ASP 82 H 0.00 0.12 0.12 -0.55 8.40 8.10 1d2iA1 ASP 82 HA -0.03 0.29 0.60 -0.75 4.63 4.73 1d2iA1 ASP 82 HB2 -0.05 -0.01 -0.31 -0.04 2.71 2.30 1d2iA1 ASP 82 HB3 -0.04 0.14 -0.39 -0.04 2.70 2.38 1d2iA1 ILE 83 H -0.04 0.62 0.13 -0.55 8.25 8.40 1d2iA1 ILE 83 HA 0.01 0.08 0.82 -0.75 4.18 4.33 1d2iA1 ILE 83 HB 0.06 -0.03 0.05 -0.04 1.89 1.93 1d2iA1 ILE 83 HG12 -0.03 0.18 -0.02 -0.04 1.49 1.57 1d2iA1 ILE 83 HG13 0.01 -0.15 -0.18 -0.04 1.21 0.85 1d2iA1 ILE 83 HG23 0.05 0.02 -0.18 -0.04 0.93 0.78 1d2iA1 ILE 83 HD13 0.05 0.03 -0.07 -0.04 0.88 0.85 1d2iA1 ASP 84 H -0.06 0.12 0.23 -0.55 8.40 8.15 1d2iA1 ASP 84 HA -0.33 -0.02 0.39 -0.75 4.63 3.93 1d2iA1 ASP 84 HB2 -0.03 0.19 0.40 -0.04 2.71 3.23 1d2iA1 ASP 84 HB3 -0.35 0.01 0.05 -0.04 2.70 2.37 1d2iA1 PHE 85 H 0.12 0.49 0.25 -0.55 8.34 8.64 1d2iA1 PHE 85 HA 0.12 0.42 0.90 -0.75 4.62 5.30 1d2iA1 PHE 85 HB2 0.04 -0.11 -0.08 -0.04 3.15 2.96 1d2iA1 PHE 85 HB3 0.29 0.02 -0.02 -0.04 3.06 3.31 1d2iA1 PHE 85 HD2 0.02 0.02 -0.27 -0.04 7.28 7.02 1d2iA1 PHE 85 HE2 -0.03 -0.03 -0.07 -0.04 7.38 7.20 1d2iA1 PHE 85 HZ -0.03 -0.03 -0.08 -0.04 7.32 7.13 1d2iA1 GLY 86 H 0.49 0.51 0.27 -0.55 8.43 9.16 1d2iA1 GLY 86 HA2 0.43 0.25 0.66 -0.51 4.01 4.85 1d2iA1 GLY 86 HA3 0.20 0.04 0.32 -0.51 4.01 4.05 1d2iA1 LYS 87 H -0.01 0.63 0.18 -0.55 8.42 8.66 1d2iA1 LYS 87 HA -0.27 0.10 0.67 -0.75 4.32 4.06 1d2iA1 LYS 87 HB2 -1.42 0.04 -0.08 -0.04 1.87 0.37 1d2iA1 LYS 87 HB3 -2.07 -0.07 0.03 -0.04 1.79 -0.36 1d2iA1 LYS 87 HG2 -0.57 -0.11 -0.10 -0.04 1.46 0.64 1d2iA1 LYS 87 HG3 -0.47 0.11 0.14 -0.04 1.46 1.19 1d2iA1 LYS 87 HD2 -1.31 0.09 -0.29 -0.04 1.69 0.13 1d2iA1 LYS 87 HD3 -1.31 -0.12 -0.08 -0.04 1.68 0.13 1d2iA1 LYS 87 HE2 -0.26 -0.14 -0.03 -0.04 2.99 2.51 1d2iA1 LYS 87 HE3 -0.21 0.07 0.02 -0.04 2.99 2.82 1d2iA1 ARG 88 H -0.15 0.20 0.17 -0.55 8.46 8.13 1d2iA1 ARG 88 HA -0.07 0.21 0.41 -0.75 4.34 4.13 1d2iA1 ARG 88 HB2 -0.13 0.07 -0.07 -0.04 1.90 1.73 1d2iA1 ARG 88 HB3 -0.05 -0.01 0.24 -0.04 1.80 1.94 1d2iA1 ARG 88 HG2 -0.08 0.09 0.10 -0.04 1.67 1.73 1d2iA1 ARG 88 HG3 -0.15 -0.00 -0.01 -0.04 1.67 1.46 1d2iA1 ARG 88 HD2 -0.04 0.00 0.05 -0.04 3.22 3.19 1d2iA1 ARG 88 HD3 -0.06 0.02 0.03 -0.04 3.22 3.17 1d2iA1 ASP 89 H -0.01 0.08 0.25 -0.55 8.40 8.17 1d2iA1 ASP 89 HA 0.04 0.17 0.42 -0.75 4.63 4.50 1d2iA1 ASP 89 HB2 0.06 0.24 0.49 -0.04 2.71 3.47 1d2iA1 ASP 89 HB3 0.03 -0.08 0.10 -0.04 2.70 2.71 1d2iA1 THR 90 H 0.04 0.50 -0.21 -0.55 8.28 8.06 1d2iA1 THR 90 HA 0.17 0.39 1.03 -0.75 4.39 5.23 1d2iA1 THR 90 HB 0.24 0.01 0.10 -0.04 4.32 4.63 1d2iA1 THR 90 HG23 0.39 -0.01 -0.22 -0.04 1.22 1.35 1d2iA1 LEU 91 H 0.19 0.58 0.41 -0.55 8.37 9.00 1d2iA1 LEU 91 HA 0.24 0.23 0.93 -0.75 4.35 4.99 1d2iA1 LEU 91 HB2 0.14 0.05 0.02 -0.04 1.64 1.81 1d2iA1 LEU 91 HB3 0.16 0.07 0.18 -0.04 1.64 2.01 1d2iA1 LEU 91 HG 0.15 -0.00 -0.02 -0.04 1.64 1.72 1d2iA1 LEU 91 HD13 0.25 0.01 -0.06 -0.04 0.93 1.09 1d2iA1 LEU 91 HD23 0.11 -0.03 -0.30 -0.04 0.89 0.63 1d2iA1 VAL 92 H 0.23 0.69 0.31 -0.55 8.24 8.92 1d2iA1 VAL 92 HA 0.11 0.27 1.06 -0.75 4.13 4.82 1d2iA1 VAL 92 HB 0.20 -0.06 -0.03 -0.04 2.12 2.18 1d2iA1 VAL 92 HG13 -0.03 -0.02 -0.25 -0.04 0.97 0.63 1d2iA1 VAL 92 HG23 -0.09 0.00 -0.31 -0.04 0.95 0.51 1d2iA1 GLU 93 H 0.05 0.71 0.39 -0.55 8.60 9.21 1d2iA1 GLU 93 HA 0.01 0.06 0.95 -0.75 4.29 4.56 1d2iA1 GLU 93 HB2 -0.01 0.00 0.15 -0.04 2.09 2.20 1d2iA1 GLU 93 HB3 -0.05 -0.01 0.00 -0.04 1.99 1.89 1d2iA1 GLU 93 HG2 0.05 0.02 -0.20 -0.04 2.34 2.16 1d2iA1 GLU 93 HG3 0.00 0.03 -0.02 -0.04 2.34 2.31 1d2iA1 VAL 94 H -0.06 0.20 0.15 -0.55 8.24 7.98 1d2iA1 VAL 94 HA -0.20 0.13 0.86 -0.75 4.13 4.17 1d2iA1 VAL 94 HB -0.09 -0.02 0.17 -0.04 2.12 2.14 1d2iA1 VAL 94 HG13 -0.43 -0.00 -0.15 -0.04 0.97 0.34 1d2iA1 VAL 94 HG23 0.09 0.01 -0.12 -0.04 0.95 0.90 1d2iA1 GLN 95 H -0.40 0.86 0.19 -0.55 8.47 8.58 1d2iA1 GLN 95 HA -0.29 0.09 1.05 -0.75 4.36 4.46 1d2iA1 GLN 95 HB2 -0.13 -0.02 -0.28 -0.04 2.15 1.68 1d2iA1 GLN 95 HB3 -0.09 0.07 0.07 -0.04 2.02 2.02 1d2iA1 GLN 95 HG2 -0.00 0.01 -0.25 -0.04 2.40 2.12 1d2iA1 GLN 95 HG3 0.00 -0.01 -0.24 -0.04 2.39 2.11 1d2iA1 GLN 95 HE21 -0.54 0.02 -0.01 -0.04 6.97 6.40 1d2iA1 GLN 95 HE22 -0.13 0.05 -0.09 -0.04 7.69 7.47 1d2iA1 PHE 96 H -0.17 0.17 0.14 -0.55 8.34 7.93 1d2iA1 PHE 96 HA 0.03 0.29 0.98 -0.75 4.62 5.17 1d2iA1 PHE 96 HB2 0.09 -0.04 0.02 -0.04 3.15 3.18 1d2iA1 PHE 96 HB3 0.12 0.04 0.16 -0.04 3.06 3.33 1d2iA1 PHE 96 HD2 0.04 0.04 -0.04 -0.04 7.28 7.28 1d2iA1 PHE 96 HE2 0.06 -0.02 -0.28 -0.04 7.38 7.09 1d2iA1 PHE 96 HZ 0.14 0.06 -0.20 -0.04 7.32 7.29 1d2iA1 SER 97 H -0.02 0.00 -0.01 -0.55 8.46 7.89 1d2iA1 SER 97 HA 0.12 0.16 0.65 -0.75 4.49 4.67 1d2iA1 SER 97 HB2 -0.10 0.02 0.11 -0.04 3.95 3.95 1d2iA1 SER 97 HB3 -0.21 0.03 0.12 -0.04 3.93 3.82 1d2iA1 ASN 98 H 0.26 0.08 0.13 -0.55 8.53 8.44 1d2iA1 ASN 98 HA 0.15 0.35 0.48 -0.75 4.76 4.98 1d2iA1 ASN 98 HB2 -0.10 0.03 0.14 -0.04 2.88 2.91 1d2iA1 ASN 98 HB3 0.07 0.03 0.04 -0.04 2.79 2.89 1d2iA1 ASN 98 HD21 -0.17 0.01 0.01 -0.04 7.03 6.84 1d2iA1 ASN 98 HD22 -0.19 0.03 0.02 -0.04 7.74 7.56 1d2iA1 TYR 99 H 0.18 0.52 0.26 -0.55 8.29 8.70 1d2iA1 TYR 99 HA 0.05 -0.00 0.27 -0.75 4.56 4.13 1d2iA1 TYR 99 HB2 -0.03 -0.06 0.06 -0.04 3.06 2.99 1d2iA1 TYR 99 HB3 0.03 0.10 0.04 -0.04 2.98 3.11 1d2iA1 TYR 99 HD2 0.02 0.08 -0.03 -0.04 7.15 7.18 1d2iA1 TYR 99 HE2 0.01 -0.00 0.01 -0.04 6.85 6.82 1d2iA1 PRO 100 HA -0.08 0.06 0.47 -0.51 4.44 4.38 1d2iA1 PRO 100 HB2 -0.28 0.05 0.02 -0.04 2.28 2.02 1d2iA1 PRO 100 HB3 -0.26 0.05 0.09 -0.04 2.02 1.86 1d2iA1 PRO 100 HG2 -0.44 0.05 -0.04 -0.04 2.03 1.55 1d2iA1 PRO 100 HG3 -0.44 0.06 0.01 -0.04 2.03 1.62 1d2iA1 PRO 100 HD2 -0.58 -0.04 -0.47 -0.04 3.68 2.54 1d2iA1 PRO 100 HD3 -1.88 0.12 0.05 -0.04 3.65 1.89 1d2iA1 PHE 101 H 0.00 0.61 -0.28 -0.55 8.34 8.11 1d2iA1 PHE 101 HA -0.07 0.03 0.38 -0.75 4.62 4.21 1d2iA1 PHE 101 HB2 -0.04 0.23 -0.02 -0.04 3.15 3.27 1d2iA1 PHE 101 HB3 -0.05 -0.02 -0.08 -0.04 3.06 2.86 1d2iA1 PHE 101 HD2 -0.04 0.00 0.03 -0.04 7.28 7.23 1d2iA1 PHE 101 HE2 -0.03 0.01 0.02 -0.04 7.38 7.35 1d2iA1 PHE 101 HZ -0.03 0.03 0.01 -0.04 7.32 7.29 1d2iA1 LEU 102 H 0.07 0.50 -0.29 -0.55 8.37 8.10 1d2iA1 LEU 102 HA -0.00 0.06 0.42 -0.75 4.35 4.07 1d2iA1 LEU 102 HB2 0.02 0.01 0.10 -0.04 1.64 1.72 1d2iA1 LEU 102 HB3 -0.01 0.03 0.10 -0.04 1.64 1.72 1d2iA1 LEU 102 HG -0.06 -0.05 0.00 -0.04 1.64 1.49 1d2iA1 LEU 102 HD13 -0.12 -0.00 -0.29 -0.04 0.93 0.48 1d2iA1 LEU 102 HD23 -0.06 0.00 -0.02 -0.04 0.89 0.77 1d2iA1 LEU 103 H -0.04 0.25 -0.10 -0.55 8.37 7.94 1d2iA1 LEU 103 HA -0.13 0.05 0.48 -0.75 4.35 4.00 1d2iA1 LEU 103 HB2 -0.06 0.08 0.12 -0.04 1.64 1.74 1d2iA1 LEU 103 HB3 -0.08 0.02 0.04 -0.04 1.64 1.58 1d2iA1 LEU 103 HG -0.05 -0.05 -0.00 -0.04 1.64 1.50 1d2iA1 LEU 103 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 1d2iA1 LEU 103 HD23 -0.11 0.01 -0.07 -0.04 0.89 0.67 1d2iA1 ASN 104 H -0.06 0.44 -0.11 -0.55 8.53 8.26 1d2iA1 ASN 104 HA -0.08 0.05 0.51 -0.75 4.76 4.50 1d2iA1 ASN 104 HB2 -0.12 -0.01 0.06 -0.04 2.88 2.76 1d2iA1 ASN 104 HB3 0.00 -0.02 0.16 -0.04 2.79 2.89 1d2iA1 ASN 104 HD21 0.01 0.10 -0.00 -0.04 7.03 7.10 1d2iA1 ASN 104 HD22 -0.06 -0.04 0.01 -0.04 7.74 7.61 1d2iA1 ASN 105 H 0.01 0.73 -0.11 -0.55 8.53 8.61 1d2iA1 ASN 105 HA -0.06 0.05 0.39 -0.75 4.76 4.39 1d2iA1 ASN 105 HB2 -0.03 0.10 0.13 -0.04 2.88 3.04 1d2iA1 ASN 105 HB3 -0.04 -0.05 -0.02 -0.04 2.79 2.64 1d2iA1 ASN 105 HD21 0.08 -0.04 0.00 -0.04 7.03 7.03 1d2iA1 ASN 105 HD22 0.07 -0.04 -0.12 -0.04 7.74 7.60 1d2iA1 THR 106 H -0.14 0.50 -0.20 -0.55 8.28 7.89 1d2iA1 THR 106 HA -0.25 0.05 0.43 -0.75 4.39 3.87 1d2iA1 THR 106 HB -0.25 0.01 0.15 -0.04 4.32 4.18 1d2iA1 THR 106 HG23 -0.71 -0.01 -0.17 -0.04 1.22 0.29 1d2iA1 VAL 107 H -0.17 0.66 -0.06 -0.55 8.24 8.12 1d2iA1 VAL 107 HA -0.15 0.01 0.40 -0.75 4.13 3.64 1d2iA1 VAL 107 HB -0.11 0.11 0.20 -0.04 2.12 2.28 1d2iA1 VAL 107 HG13 -0.06 -0.01 -0.05 -0.04 0.97 0.80 1d2iA1 VAL 107 HG23 -0.10 -0.00 0.05 -0.04 0.95 0.86 1d2iA1 ARG 108 H -0.23 0.62 -0.13 -0.55 8.46 8.17 1d2iA1 ARG 108 HA -0.46 0.00 0.32 -0.75 4.34 3.45 1d2iA1 ARG 108 HB2 -0.67 -0.02 0.07 -0.04 1.90 1.23 1d2iA1 ARG 108 HB3 -0.25 0.03 0.13 -0.04 1.80 1.67 1d2iA1 ARG 108 HG2 -0.23 0.07 0.16 -0.04 1.67 1.63 1d2iA1 ARG 108 HG3 -0.51 -0.02 -0.12 -0.04 1.67 0.97 1d2iA1 ARG 108 HD2 -0.04 0.14 -0.00 -0.04 3.22 3.28 1d2iA1 ARG 108 HD3 -0.04 -0.04 -0.03 -0.04 3.22 3.07 1d2iA1 SER 109 H -0.34 0.45 -0.36 -0.55 8.46 7.66 1d2iA1 SER 109 HA -0.30 0.02 0.35 -0.75 4.49 3.80 1d2iA1 SER 109 HB2 -0.15 0.11 0.12 -0.04 3.95 3.99 1d2iA1 SER 109 HB3 -0.03 -0.05 -0.02 -0.04 3.93 3.78 1d2iA1 GLU 110 H -0.20 0.45 -0.29 -0.55 8.60 8.01 1d2iA1 GLU 110 HA 0.03 -0.04 0.47 -0.75 4.29 3.99 1d2iA1 GLU 110 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.11 1d2iA1 GLU 110 HB3 -0.07 0.20 0.22 -0.04 1.99 2.29 1d2iA1 GLU 110 HG2 0.06 0.08 0.04 -0.04 2.34 2.47 1d2iA1 GLU 110 HG3 0.05 0.01 -0.25 -0.04 2.34 2.12 1d2iA1 LEU 111 H -0.23 0.56 -0.07 -0.55 8.37 8.09 1d2iA1 LEU 111 HA 0.01 -0.00 0.44 -0.75 4.35 4.05 1d2iA1 LEU 111 HB2 -0.41 0.13 0.14 -0.04 1.64 1.47 1d2iA1 LEU 111 HB3 -0.22 -0.03 -0.00 -0.04 1.64 1.35 1d2iA1 LEU 111 HG -0.06 0.06 0.05 -0.04 1.64 1.65 1d2iA1 LEU 111 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 1d2iA1 LEU 111 HD23 0.12 -0.01 0.00 -0.04 0.89 0.96 1d2iA1 PHE 112 H -0.37 0.58 -0.17 -0.55 8.34 7.82 1d2iA1 PHE 112 HA -0.31 0.02 0.35 -0.75 4.62 3.92 1d2iA1 PHE 112 HB2 -0.04 0.09 0.08 -0.04 3.15 3.23 1d2iA1 PHE 112 HB3 -0.05 0.00 -0.04 -0.04 3.06 2.94 1d2iA1 PHE 112 HD2 -0.43 -0.06 -0.10 -0.04 7.28 6.66 1d2iA1 PHE 112 HE2 -0.22 -0.05 -0.12 -0.04 7.38 6.94 1d2iA1 PHE 112 HZ -0.12 -0.01 -0.20 -0.04 7.32 6.96 1d2iA1 HIS 113 H 0.20 0.49 -0.26 -0.55 8.41 8.29 1d2iA1 HIS 113 HA 0.10 0.03 0.40 -0.75 4.63 4.40 1d2iA1 HIS 113 HB2 0.08 0.07 0.12 -0.04 3.26 3.49 1d2iA1 HIS 113 HB3 0.06 0.06 0.18 -0.04 3.20 3.46 1d2iA1 HIS 113 HD2 0.07 -0.06 -0.18 -0.04 6.97 6.76 1d2iA1 HIS 113 HE1 0.06 0.05 0.04 -0.04 7.75 7.86 1d2iA1 LYS 114 H 0.14 0.54 -0.08 -0.55 8.42 8.46 1d2iA1 LYS 114 HA 0.04 0.01 0.38 -0.75 4.32 4.00 1d2iA1 LYS 114 HB2 0.12 0.07 0.16 -0.04 1.87 2.17 1d2iA1 LYS 114 HB3 0.10 -0.05 -0.02 -0.04 1.79 1.78 1d2iA1 LYS 114 HG2 0.11 -0.04 0.05 -0.04 1.46 1.53 1d2iA1 LYS 114 HG3 0.13 0.12 0.05 -0.04 1.46 1.72 1d2iA1 LYS 114 HD2 0.09 -0.02 -0.02 -0.04 1.69 1.70 1d2iA1 LYS 114 HD3 0.08 -0.02 0.00 -0.04 1.68 1.70 1d2iA1 LYS 114 HE2 0.09 -0.04 0.00 -0.04 2.99 3.01 1d2iA1 LYS 114 HE3 0.07 -0.00 -0.00 -0.04 2.99 3.01 1d2iA1 SER 115 H 0.16 0.45 -0.34 -0.55 8.46 8.18 1d2iA1 SER 115 HA 0.12 0.09 0.72 -0.75 4.49 4.67 1d2iA1 SER 115 HB2 0.25 -0.09 0.11 -0.04 3.95 4.19 1d2iA1 SER 115 HB3 0.42 -0.07 0.04 -0.04 3.93 4.29 1d2iA1 ASN 116 H 0.04 0.28 -0.56 -0.55 8.53 7.74 1d2iA1 ASN 116 HA 0.00 0.07 0.25 -0.75 4.76 4.33 1d2iA1 ASN 116 HB2 -0.02 0.03 -0.13 -0.04 2.88 2.71 1d2iA1 ASN 116 HB3 0.02 0.11 0.05 -0.04 2.79 2.93 1d2iA1 ASN 116 HD21 0.01 -0.12 0.07 -0.04 7.03 6.95 1d2iA1 ASN 116 HD22 0.01 0.05 0.11 -0.04 7.74 7.86 1d2iA1 ASP 118 HA 0.00 0.08 -0.05 -0.75 4.63 3.90 1d2iA1 ASP 118 HB2 -0.01 -0.00 -0.05 -0.04 2.71 2.60 1d2iA1 ASP 118 HB3 -0.01 -0.26 -0.19 -0.04 2.70 2.20 1d2iA1 ILE 119 H 0.00 0.52 0.15 -0.55 8.25 8.37 1d2iA1 ILE 119 HA -0.03 0.17 0.75 -0.75 4.18 4.33 1d2iA1 ILE 119 HB 0.03 0.17 0.09 -0.04 1.89 2.13 1d2iA1 ILE 119 HG12 0.03 -0.02 -0.17 -0.04 1.49 1.28 1d2iA1 ILE 119 HG13 0.03 -0.02 -0.25 -0.04 1.21 0.94 1d2iA1 ILE 119 HG23 0.07 -0.01 -0.30 -0.04 0.93 0.64 1d2iA1 ILE 119 HD13 0.10 -0.01 -0.53 -0.04 0.88 0.40 1d2iA1 ASP 120 H -0.01 0.50 0.06 -0.55 8.40 8.41 1d2iA1 ASP 120 HA -0.02 0.22 0.84 -0.75 4.63 4.92 1d2iA1 ASP 120 HB2 -0.02 0.06 -0.25 -0.04 2.71 2.46 1d2iA1 ASP 120 HB3 -0.06 -0.04 0.21 -0.04 2.70 2.78 1d2iA1 GLU 121 H -0.02 0.27 -0.21 -0.55 8.60 8.10 1d2iA1 GLU 121 HA -0.01 0.04 0.23 -0.75 4.29 3.79 1d2iA1 GLU 121 HB2 -0.03 0.16 -0.21 -0.04 2.09 1.98 1d2iA1 GLU 121 HB3 -0.02 -0.02 0.23 -0.04 1.99 2.14 1d2iA1 GLU 121 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.30 1d2iA1 GLU 121 HG3 -0.02 0.02 -0.02 -0.04 2.34 2.28 1d2iA1 GLU 122 H -0.01 0.09 -0.30 -0.55 8.60 7.83 1d2iA1 GLU 122 HA -0.00 0.11 0.66 -0.75 4.29 4.30 1d2iA1 GLU 122 HB2 -0.02 0.06 -0.37 -0.04 2.09 1.72 1d2iA1 GLU 122 HB3 -0.00 0.05 -0.44 -0.04 1.99 1.56 1d2iA1 GLU 122 HG2 0.01 0.18 -0.06 -0.04 2.34 2.43 1d2iA1 GLU 122 HG3 0.00 -0.01 0.08 -0.04 2.34 2.37 1d2iA1 GLY 123 H 0.01 0.09 0.03 -0.55 8.43 8.02 1d2iA1 GLY 123 HA2 0.02 0.28 0.00 -0.51 4.01 3.80 1d2iA1 GLY 123 HA3 0.02 0.09 0.19 -0.51 4.01 3.79 1d2iA1 LYS 125 HA 0.23 -0.08 0.19 -0.75 4.32 3.90 1d2iA1 LYS 125 HB2 0.10 -0.02 0.18 -0.04 1.87 2.09 1d2iA1 LYS 125 HB3 0.11 -0.06 0.03 -0.04 1.79 1.84 1d2iA1 LYS 125 HG2 0.09 -0.03 -0.11 -0.04 1.46 1.36 1d2iA1 LYS 125 HG3 0.07 0.11 -0.12 -0.04 1.46 1.47 1d2iA1 LYS 125 HD2 0.05 -0.05 0.04 -0.04 1.69 1.69 1d2iA1 LYS 125 HD3 0.07 0.01 0.02 -0.04 1.68 1.74 1d2iA1 LYS 125 HE2 0.05 0.01 -0.00 -0.04 2.99 3.00 1d2iA1 LYS 125 HE3 0.04 -0.01 0.00 -0.04 2.99 2.97 1d2iA1 VAL 126 H 0.13 0.52 0.33 -0.55 8.24 8.67 1d2iA1 VAL 126 HA 0.06 0.21 0.74 -0.75 4.13 4.39 1d2iA1 VAL 126 HB 0.08 0.11 -0.17 -0.04 2.12 2.09 1d2iA1 VAL 126 HG13 0.12 -0.04 -0.16 -0.04 0.97 0.85 1d2iA1 VAL 126 HG23 0.07 -0.04 -0.19 -0.04 0.95 0.75 1d2iA1 ALA 127 H 0.07 0.62 0.33 -0.55 8.40 8.87 1d2iA1 ALA 127 HA 0.13 0.24 1.07 -0.75 4.34 5.03 1d2iA1 ALA 127 HB3 0.06 -0.00 -0.02 -0.04 1.41 1.41 1d2iA1 ILE 128 H 0.12 0.72 0.39 -0.55 8.25 8.93 1d2iA1 ILE 128 HA 0.10 0.22 1.04 -0.75 4.18 4.78 1d2iA1 ILE 128 HB 0.11 -0.02 0.15 -0.04 1.89 2.09 1d2iA1 ILE 128 HG12 0.16 -0.02 -0.08 -0.04 1.49 1.51 1d2iA1 ILE 128 HG13 0.19 0.01 -0.25 -0.04 1.21 1.11 1d2iA1 ILE 128 HG23 0.18 -0.01 -0.17 -0.04 0.93 0.89 1d2iA1 ILE 128 HD13 0.35 -0.01 -0.15 -0.04 0.88 1.03 1d2iA1 ILE 129 H 0.08 0.62 0.32 -0.55 8.25 8.72 1d2iA1 ILE 129 HA 0.02 0.24 1.09 -0.75 4.18 4.77 1d2iA1 ILE 129 HB 0.04 -0.06 0.10 -0.04 1.89 1.93 1d2iA1 ILE 129 HG12 -0.01 0.03 -0.11 -0.04 1.49 1.36 1d2iA1 ILE 129 HG13 0.01 -0.02 -0.40 -0.04 1.21 0.76 1d2iA1 ILE 129 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1d2iA1 ILE 129 HD13 -0.08 -0.00 -0.14 -0.04 0.88 0.62 1d2iA1 ILE 130 H -0.02 0.68 0.40 -0.55 8.25 8.76 1d2iA1 ILE 130 HA 0.08 0.14 0.92 -0.75 4.18 4.57 1d2iA1 ILE 130 HB -0.06 -0.09 0.18 -0.04 1.89 1.88 1d2iA1 ILE 130 HG12 0.07 0.04 -0.09 -0.04 1.49 1.46 1d2iA1 ILE 130 HG13 0.05 -0.08 -0.26 -0.04 1.21 0.87 1d2iA1 ILE 130 HG23 0.09 0.01 -0.14 -0.04 0.93 0.85 1d2iA1 ILE 130 HD13 -0.06 0.01 -0.13 -0.04 0.88 0.65 1d2iA1 THR 131 H 0.12 0.68 0.38 -0.55 8.28 8.92 1d2iA1 THR 131 HA 0.14 0.21 0.77 -0.75 4.39 4.75 1d2iA1 THR 131 HB 0.19 -0.04 -0.06 -0.04 4.32 4.37 1d2iA1 THR 131 HG23 0.08 0.02 -0.30 -0.04 1.22 0.98 1d2iA1 LYS 132 H 0.22 0.28 0.16 -0.55 8.42 8.53 1d2iA1 LYS 132 HA 0.06 0.15 1.07 -0.75 4.32 4.84 1d2iA1 LYS 132 HB2 -0.54 0.13 0.11 -0.04 1.87 1.53 1d2iA1 LYS 132 HB3 -0.91 -0.05 0.04 -0.04 1.79 0.84 1d2iA1 LYS 132 HG2 -0.02 -0.01 0.16 -0.04 1.46 1.56 1d2iA1 LYS 132 HG3 -0.07 0.04 -0.08 -0.04 1.46 1.31 1d2iA1 LYS 132 HD2 -0.78 0.09 -0.05 -0.04 1.69 0.91 1d2iA1 LYS 132 HD3 -1.58 -0.11 -0.02 -0.04 1.68 -0.07 1d2iA1 LYS 132 HE2 -0.08 -0.10 -0.02 -0.04 2.99 2.75 1d2iA1 LYS 132 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1d2iA1 GLY 133 H 0.22 0.74 0.34 -0.55 8.43 9.18 1d2iA1 GLY 133 HA2 0.25 -0.24 0.50 -0.51 4.01 4.01 1d2iA1 GLY 133 HA3 0.06 0.11 0.38 -0.51 4.01 4.05 1d2iA1 HIS 134 H 0.28 -0.07 0.16 -0.55 8.41 8.25 1d2iA1 HIS 134 HA -0.27 0.12 0.29 -0.75 4.63 4.01 1d2iA1 HIS 134 HB2 -0.03 -0.18 0.14 -0.04 3.26 3.16 1d2iA1 HIS 134 HB3 -0.02 0.02 0.13 -0.04 3.20 3.29 1d2iA1 HIS 134 HD2 -0.04 0.01 -0.05 -0.04 6.97 6.84 1d2iA1 HIS 134 HE1 -0.17 0.00 0.06 -0.04 7.75 7.60 1d2iA1 PHE 136 HA -0.07 -0.11 0.34 -0.75 4.62 4.03 1d2iA1 PHE 136 HB2 -0.11 0.02 -0.01 -0.04 3.15 3.00 1d2iA1 PHE 136 HB3 0.04 -0.00 0.02 -0.04 3.06 3.08 1d2iA1 PHE 136 HD2 -0.10 0.03 0.04 -0.04 7.28 7.21 1d2iA1 PHE 136 HE2 -0.07 0.13 -0.01 -0.04 7.38 7.39 1d2iA1 PHE 136 HZ -0.06 0.03 -0.28 -0.04 7.32 6.96 1d2iA1 PRO 137 HA -0.03 0.03 0.59 -0.51 4.44 4.52 1d2iA1 PRO 137 HB2 0.02 -0.01 0.11 -0.04 2.28 2.37 1d2iA1 PRO 137 HB3 0.01 0.09 0.20 -0.04 2.02 2.28 1d2iA1 PRO 137 HG2 0.07 -0.06 0.16 -0.04 2.03 2.16 1d2iA1 PRO 137 HG3 0.05 -0.06 0.15 -0.04 2.03 2.12 1d2iA1 PRO 137 HD2 0.19 0.00 0.15 -0.04 3.68 3.98 1d2iA1 PRO 137 HD3 0.05 0.23 0.07 -0.04 3.65 3.96 1d2iA1 ALA 138 H 0.00 0.27 0.28 -0.55 8.40 8.41 1d2iA1 ALA 138 HA 0.08 0.02 0.70 -0.75 4.34 4.39 1d2iA1 ALA 138 HB3 0.05 0.04 -0.08 -0.04 1.41 1.37 1d2iA1 SER 139 H 0.07 0.15 0.16 -0.55 8.46 8.30 1d2iA1 SER 139 HA 0.03 -0.04 0.48 -0.75 4.49 4.21 1d2iA1 SER 139 HB2 0.05 0.03 0.09 -0.04 3.95 4.08 1d2iA1 SER 139 HB3 0.04 -0.02 0.17 -0.04 3.93 4.08 1d2iA1 ASN 140 H 0.04 0.03 0.22 -0.55 8.53 8.28 1d2iA1 ASN 140 HA 0.06 0.11 0.51 -0.75 4.76 4.70 1d2iA1 ASN 140 HB2 0.06 -0.05 0.17 -0.04 2.88 3.02 1d2iA1 ASN 140 HB3 0.07 0.02 0.04 -0.04 2.79 2.88 1d2iA1 ASN 140 HD21 0.03 0.03 0.06 -0.04 7.03 7.11 1d2iA1 ASN 140 HD22 0.04 -0.03 0.06 -0.04 7.74 7.77 1d2iA1 SER 141 H 0.13 0.17 0.19 -0.55 8.46 8.40 1d2iA1 SER 141 HA 0.27 0.03 0.32 -0.75 4.49 4.35 1d2iA1 SER 141 HB2 0.16 0.18 -0.06 -0.04 3.95 4.19 1d2iA1 SER 141 HB3 0.36 -0.12 0.17 -0.04 3.93 4.30 1d2iA1 SER 142 H 0.15 0.40 -0.53 -0.55 8.46 7.93 1d2iA1 SER 142 HA 0.18 0.05 0.27 -0.75 4.49 4.23 1d2iA1 SER 142 HB2 0.16 0.15 0.04 -0.04 3.95 4.26 1d2iA1 SER 142 HB3 0.14 -0.12 0.04 -0.04 3.93 3.95 1d2iA1 LEU 143 H 0.19 0.59 0.08 -0.55 8.37 8.68 1d2iA1 LEU 143 HA 0.16 -0.09 0.36 -0.75 4.35 4.02 1d2iA1 LEU 143 HB2 0.14 -0.05 -0.07 -0.04 1.64 1.62 1d2iA1 LEU 143 HB3 0.14 0.12 0.01 -0.04 1.64 1.86 1d2iA1 LEU 143 HG 0.07 -0.01 -0.21 -0.04 1.64 1.45 1d2iA1 LEU 143 HD13 0.00 -0.04 0.07 -0.04 0.93 0.92 1d2iA1 LEU 143 HD23 0.04 0.03 -0.07 -0.04 0.89 0.85 1d2iA1 TYR 144 H -0.17 0.07 0.23 -0.55 8.29 7.87 1d2iA1 TYR 144 HA 0.11 0.40 0.71 -0.75 4.56 5.03 1d2iA1 TYR 144 HB2 0.13 -0.10 0.01 -0.04 3.06 3.05 1d2iA1 TYR 144 HB3 0.07 0.27 -0.09 -0.04 2.98 3.19 1d2iA1 TYR 144 HD2 0.12 0.01 -0.05 -0.04 7.15 7.19 1d2iA1 TYR 144 HE2 0.04 0.02 -0.00 -0.04 6.85 6.86 1d2iA1 TYR 145 H 0.37 0.72 0.11 -0.55 8.29 8.94 1d2iA1 TYR 145 HA 0.06 0.08 0.27 -0.75 4.56 4.21 1d2iA1 TYR 145 HB2 0.11 0.08 -0.19 -0.04 3.06 3.02 1d2iA1 TYR 145 HB3 0.14 -0.09 0.02 -0.04 2.98 3.01 1d2iA1 TYR 145 HD2 0.08 0.01 -0.22 -0.04 7.15 6.98 1d2iA1 TYR 145 HE2 0.07 0.07 -0.29 -0.04 6.85 6.66 1d2iA1 GLU 146 H 0.35 0.11 -0.07 -0.55 8.60 8.44 1d2iA1 GLU 146 HA -0.19 0.09 0.28 -0.75 4.29 3.72 1d2iA1 GLU 146 HB2 0.32 0.01 0.10 -0.04 2.09 2.48 1d2iA1 GLU 146 HB3 0.06 0.08 0.05 -0.04 1.99 2.13 1d2iA1 GLU 146 HG2 0.10 0.11 0.03 -0.04 2.34 2.54 1d2iA1 GLU 146 HG3 0.13 0.02 -0.01 -0.04 2.34 2.44 1d2iA1 GLN 147 H -0.46 0.13 -0.30 -0.55 8.47 7.29 1d2iA1 GLN 147 HA -0.24 0.07 0.44 -0.75 4.36 3.87 1d2iA1 GLN 147 HB2 -1.40 0.02 0.10 -0.04 2.15 0.83 1d2iA1 GLN 147 HB3 -0.87 0.18 0.20 -0.04 2.02 1.49 1d2iA1 GLN 147 HG2 -0.23 0.01 -0.19 -0.04 2.40 1.95 1d2iA1 GLN 147 HG3 -0.27 0.00 0.02 -0.04 2.39 2.09 1d2iA1 GLN 147 HE21 -0.28 0.02 -0.01 -0.04 6.97 6.66 1d2iA1 GLN 147 HE22 -0.31 0.01 -0.00 -0.04 7.69 7.34 1d2iA1 ALA 148 H -0.20 0.47 -0.06 -0.55 8.40 8.07 1d2iA1 ALA 148 HA -0.11 0.00 0.41 -0.75 4.34 3.89 1d2iA1 ALA 148 HB3 -0.04 0.03 0.03 -0.04 1.41 1.39 1d2iA1 GLN 149 H -0.25 0.64 -0.15 -0.55 8.47 8.17 1d2iA1 GLN 149 HA -0.02 0.01 0.32 -0.75 4.36 3.92 1d2iA1 GLN 149 HB2 -0.27 0.07 0.15 -0.04 2.15 2.06 1d2iA1 GLN 149 HB3 -0.12 -0.01 -0.13 -0.04 2.02 1.72 1d2iA1 GLN 149 HG2 -0.22 -0.03 -0.05 -0.04 2.40 2.06 1d2iA1 GLN 149 HG3 -1.07 0.05 -0.11 -0.04 2.39 1.21 1d2iA1 GLN 149 HE21 0.02 0.01 -0.08 -0.04 6.97 6.88 1d2iA1 GLN 149 HE22 -0.04 -0.00 -0.10 -0.04 7.69 7.51 1d2iA1 ASN 150 H -0.11 0.62 -0.11 -0.55 8.53 8.39 1d2iA1 ASN 150 HA -0.02 0.01 0.41 -0.75 4.76 4.41 1d2iA1 ASN 150 HB2 -0.07 0.08 0.19 -0.04 2.88 3.04 1d2iA1 ASN 150 HB3 -0.03 -0.04 0.04 -0.04 2.79 2.72 1d2iA1 ASN 150 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.91 1d2iA1 ASN 150 HD22 -0.04 -0.04 -0.04 -0.04 7.74 7.58 1d2iA1 GLN 151 H -0.08 0.59 -0.15 -0.55 8.47 8.28 1d2iA1 GLN 151 HA -0.02 0.04 0.45 -0.75 4.36 4.07 1d2iA1 GLN 151 HB2 -0.08 0.05 0.14 -0.04 2.15 2.21 1d2iA1 GLN 151 HB3 -0.06 -0.05 0.01 -0.04 2.02 1.88 1d2iA1 GLN 151 HG2 -0.05 -0.04 0.01 -0.04 2.40 2.29 1d2iA1 GLN 151 HG3 -0.08 0.26 0.09 -0.04 2.39 2.62 1d2iA1 GLN 151 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.86 1d2iA1 GLN 151 HE22 -0.06 0.01 -0.02 -0.04 7.69 7.57 1d2iA1 LEU 152 H -0.11 0.72 -0.03 -0.55 8.37 8.41 1d2iA1 LEU 152 HA -0.10 -0.00 0.43 -0.75 4.35 3.92 1d2iA1 LEU 152 HB2 -0.41 0.10 0.09 -0.04 1.64 1.37 1d2iA1 LEU 152 HB3 -1.03 -0.04 0.00 -0.04 1.64 0.52 1d2iA1 LEU 152 HG -0.23 0.11 0.06 -0.04 1.64 1.54 1d2iA1 LEU 152 HD13 -0.37 -0.01 -0.09 -0.04 0.93 0.42 1d2iA1 LEU 152 HD23 -0.45 -0.01 -0.08 -0.04 0.89 0.31 1d2iA1 ASN 153 H 0.05 0.59 -0.26 -0.55 8.53 8.37 1d2iA1 ASN 153 HA 0.25 -0.00 0.40 -0.75 4.76 4.65 1d2iA1 ASN 153 HB2 0.05 0.13 0.18 -0.04 2.88 3.20 1d2iA1 ASN 153 HB3 0.05 -0.06 -0.01 -0.04 2.79 2.74 1d2iA1 ASN 153 HD21 0.01 -0.06 -0.06 -0.04 7.03 6.88 1d2iA1 ASN 153 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.64 1d2iA1 SER 154 H 0.05 0.46 -0.22 -0.55 8.46 8.21 1d2iA1 SER 154 HA 0.10 0.02 0.48 -0.75 4.49 4.33 1d2iA1 SER 154 HB2 0.06 0.07 0.16 -0.04 3.95 4.20 1d2iA1 SER 154 HB3 0.07 0.09 0.15 -0.04 3.93 4.20 1d2iA1 LEU 155 H 0.09 0.52 -0.05 -0.55 8.37 8.39 1d2iA1 LEU 155 HA 0.16 0.04 0.43 -0.75 4.35 4.23 1d2iA1 LEU 155 HB2 0.22 0.08 0.16 -0.04 1.64 2.06 1d2iA1 LEU 155 HB3 0.45 -0.07 -0.05 -0.04 1.64 1.93 1d2iA1 LEU 155 HG 0.09 -0.01 0.02 -0.04 1.64 1.69 1d2iA1 LEU 155 HD13 0.01 0.01 -0.03 -0.04 0.93 0.87 1d2iA1 LEU 155 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.68 1d2iA1 ALA 156 H 0.11 0.65 -0.21 -0.55 8.40 8.40 1d2iA1 ALA 156 HA -0.21 0.00 0.46 -0.75 4.34 3.84 1d2iA1 ALA 156 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 1d2iA1 GLU 157 H -0.00 0.51 -0.09 -0.55 8.60 8.47 1d2iA1 GLU 157 HA -0.13 -0.01 0.40 -0.75 4.29 3.79 1d2iA1 GLU 157 HB2 -0.13 -0.04 0.15 -0.04 2.09 2.02 1d2iA1 GLU 157 HB3 -0.16 0.14 0.20 -0.04 1.99 2.14 1d2iA1 GLU 157 HG2 -1.06 0.04 -0.33 -0.04 2.34 0.95 1d2iA1 GLU 157 HG3 -0.35 -0.05 0.05 -0.04 2.34 1.95 1d2iA1 TYR 158 H 0.09 0.34 -0.46 -0.55 8.29 7.71 1d2iA1 TYR 158 HA -0.01 0.16 0.82 -0.75 4.56 4.78 1d2iA1 TYR 158 HB2 0.01 0.07 0.11 -0.04 3.06 3.21 1d2iA1 TYR 158 HB3 0.01 -0.05 0.16 -0.04 2.98 3.05 1d2iA1 TYR 158 HD2 0.00 0.14 0.02 -0.04 7.15 7.28 1d2iA1 TYR 158 HE2 -0.00 -0.04 -0.01 -0.04 6.85 6.76 1d2iA1 ASN 159 H -0.02 0.48 -0.35 -0.55 8.53 8.10 1d2iA1 ASN 159 HA -0.07 0.03 0.31 -0.75 4.76 4.28 1d2iA1 ASN 159 HB2 0.03 0.10 -0.09 -0.04 2.88 2.88 1d2iA1 ASN 159 HB3 -0.00 -0.06 0.13 -0.04 2.79 2.82 1d2iA1 ASN 159 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 1d2iA1 ASN 159 HD22 0.01 -0.01 -0.13 -0.04 7.74 7.57 1d2iA1 VAL 160 H 0.07 0.48 -0.14 -0.55 8.24 8.10 1d2iA1 VAL 160 HA 0.08 0.11 0.43 -0.75 4.13 4.00 1d2iA1 VAL 160 HB 0.23 -0.08 0.06 -0.04 2.12 2.30 1d2iA1 VAL 160 HG13 0.09 -0.02 -0.06 -0.04 0.97 0.93 1d2iA1 VAL 160 HG23 0.10 0.01 -0.04 -0.04 0.95 0.98 1d2iA1 PHE 161 H -0.06 0.16 -0.12 -0.55 8.34 7.77 1d2iA1 PHE 161 HA -0.00 0.22 0.94 -0.75 4.62 5.03 1d2iA1 PHE 161 HB2 -0.05 -0.05 0.02 -0.04 3.15 3.04 1d2iA1 PHE 161 HB3 -0.05 0.01 -0.26 -0.04 3.06 2.73 1d2iA1 PHE 161 HD2 -0.07 -0.01 -0.18 -0.04 7.28 6.98 1d2iA1 PHE 161 HE2 -0.12 0.04 -0.08 -0.04 7.38 7.18 1d2iA1 PHE 161 HZ -0.53 -0.04 -0.05 -0.04 7.32 6.65 1d2iA1 ASP 162 H 0.12 0.12 0.13 -0.55 8.40 8.22 1d2iA1 ASP 162 HA -0.11 0.18 0.85 -0.75 4.63 4.79 1d2iA1 ASP 162 HB2 0.12 0.02 -0.01 -0.04 2.71 2.80 1d2iA1 ASP 162 HB3 0.06 0.01 0.06 -0.04 2.70 2.80 1d2iA1 VAL 163 H 0.13 -0.06 0.00 -0.55 8.24 7.77 1d2iA1 VAL 163 HA -0.67 0.19 0.43 -0.75 4.13 3.33 1d2iA1 VAL 163 HB -0.11 -0.02 0.06 -0.04 2.12 2.01 1d2iA1 VAL 163 HG13 0.10 -0.05 -0.19 -0.04 0.97 0.79 1d2iA1 VAL 163 HG23 -0.24 0.08 -0.13 -0.04 0.95 0.61 1d2iA1 PRO 164 HA 0.04 0.16 0.56 -0.51 4.44 4.70 1d2iA1 PRO 164 HB2 0.03 -0.08 0.22 -0.04 2.28 2.41 1d2iA1 PRO 164 HB3 0.03 -0.04 0.02 -0.04 2.02 1.99 1d2iA1 PRO 164 HG2 0.05 0.12 0.20 -0.04 2.03 2.36 1d2iA1 PRO 164 HG3 0.01 0.13 0.17 -0.04 2.03 2.30 1d2iA1 PRO 164 HD2 -0.23 0.19 0.24 -0.04 3.68 3.84 1d2iA1 PRO 164 HD3 -0.43 0.10 0.28 -0.04 3.65 3.55 1d2iA1 ILE 165 H 0.17 0.31 0.26 -0.55 8.25 8.45 1d2iA1 ILE 165 HA 0.09 0.39 0.96 -0.75 4.18 4.86 1d2iA1 ILE 165 HB 0.26 -0.09 0.05 -0.04 1.89 2.07 1d2iA1 ILE 165 HG12 0.02 0.05 -0.14 -0.04 1.49 1.38 1d2iA1 ILE 165 HG13 0.13 0.16 -0.60 -0.04 1.21 0.86 1d2iA1 ILE 165 HG23 0.07 -0.03 -0.35 -0.04 0.93 0.58 1d2iA1 ILE 165 HD13 -0.30 -0.02 -0.12 -0.04 0.88 0.39 1d2iA1 ARG 166 H 0.07 0.72 0.34 -0.55 8.46 9.03 1d2iA1 ARG 166 HA 0.01 0.11 1.03 -0.75 4.34 4.73 1d2iA1 ARG 166 HB2 -0.14 -0.05 -0.03 -0.04 1.90 1.64 1d2iA1 ARG 166 HB3 -0.03 0.03 0.15 -0.04 1.80 1.90 1d2iA1 ARG 166 HG2 -0.11 -0.04 -0.29 -0.04 1.67 1.19 1d2iA1 ARG 166 HG3 -0.17 0.04 -0.17 -0.04 1.67 1.33 1d2iA1 ARG 166 HD2 -0.86 0.01 -0.12 -0.04 3.22 2.21 1d2iA1 ARG 166 HD3 -1.44 0.01 -0.15 -0.04 3.22 1.60 1d2iA1 LEU 167 H 0.17 0.78 0.32 -0.55 8.37 9.08 1d2iA1 LEU 167 HA 0.15 0.16 0.88 -0.75 4.35 4.80 1d2iA1 LEU 167 HB2 0.26 -0.01 0.01 -0.04 1.64 1.86 1d2iA1 LEU 167 HB3 0.32 -0.03 0.17 -0.04 1.64 2.05 1d2iA1 LEU 167 HG 0.42 0.04 -0.33 -0.04 1.64 1.73 1d2iA1 LEU 167 HD13 0.10 0.03 -0.05 -0.04 0.93 0.97 1d2iA1 LEU 167 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.65 1d2iA1 VAL 168 H 0.16 0.76 0.40 -0.55 8.24 9.00 1d2iA1 VAL 168 HA 0.09 0.26 1.04 -0.75 4.13 4.77 1d2iA1 VAL 168 HB 0.13 -0.07 0.12 -0.04 2.12 2.26 1d2iA1 VAL 168 HG13 0.13 0.01 -0.18 -0.04 0.97 0.89 1d2iA1 VAL 168 HG23 0.27 0.01 -0.23 -0.04 0.95 0.96 1d2iA1 GLY 169 H -0.33 0.75 0.37 -0.55 8.43 8.67 1d2iA1 GLY 169 HA2 -0.13 0.19 0.89 -0.51 4.01 4.44 1d2iA1 GLY 169 HA3 -1.22 -0.10 0.25 -0.51 4.01 2.43 1d2iA1 LEU 170 H 0.05 0.64 0.42 -0.55 8.37 8.93 1d2iA1 LEU 170 HA 0.04 0.31 0.85 -0.75 4.35 4.79 1d2iA1 LEU 170 HB2 0.10 -0.19 0.28 -0.04 1.64 1.80 1d2iA1 LEU 170 HB3 0.09 0.13 0.09 -0.04 1.64 1.90 1d2iA1 LEU 170 HG 0.13 0.05 0.05 -0.04 1.64 1.82 1d2iA1 LEU 170 HD13 0.27 -0.03 -0.10 -0.04 0.93 1.03 1d2iA1 LEU 170 HD23 0.06 0.03 -0.03 -0.04 0.89 0.91 1d2iA1 ILE 171 H 0.06 0.91 0.32 -0.55 8.25 8.99 1d2iA1 ILE 171 HA 0.24 0.10 0.90 -0.75 4.18 4.66 1d2iA1 ILE 171 HB -0.07 -0.01 0.09 -0.04 1.89 1.86 1d2iA1 ILE 171 HG12 -0.03 0.06 -0.34 -0.04 1.49 1.14 1d2iA1 ILE 171 HG13 0.01 0.06 -0.38 -0.04 1.21 0.86 1d2iA1 ILE 171 HG23 -0.04 -0.05 -0.28 -0.04 0.93 0.52 1d2iA1 ILE 171 HD13 -0.01 -0.02 -0.22 -0.04 0.88 0.60 1d2iA1 GLU 172 H -0.11 0.22 0.18 -0.55 8.60 8.34 1d2iA1 GLU 172 HA 0.03 0.20 0.52 -0.75 4.29 4.29 1d2iA1 GLU 172 HB2 0.10 -0.07 -0.05 -0.04 2.09 2.03 1d2iA1 GLU 172 HB3 0.04 0.02 0.12 -0.04 1.99 2.13 1d2iA1 GLU 172 HG2 0.26 0.13 -0.64 -0.04 2.34 2.05 1d2iA1 GLU 172 HG3 0.21 -0.10 -0.11 -0.04 2.34 2.30 1d2iA1 ASP 173 H 0.00 0.16 0.13 -0.55 8.40 8.14 1d2iA1 ASP 173 HA 0.00 0.06 0.67 -0.75 4.63 4.60 1d2iA1 ASP 173 HB2 0.03 -0.01 0.06 -0.04 2.71 2.75 1d2iA1 ASP 173 HB3 0.06 0.12 0.04 -0.04 2.70 2.88 1d2iA1 PHE 174 H 0.20 0.07 0.17 -0.55 8.34 8.23 1d2iA1 PHE 174 HA -0.00 0.14 0.62 -0.75 4.62 4.62 1d2iA1 PHE 174 HB2 -0.01 -0.03 0.12 -0.04 3.15 3.18 1d2iA1 PHE 174 HB3 -0.01 -0.02 0.04 -0.04 3.06 3.03 1d2iA1 PHE 174 HD2 -0.03 0.05 -0.13 -0.04 7.28 7.14 1d2iA1 PHE 174 HE2 -0.05 -0.00 -0.04 -0.04 7.38 7.25 1d2iA1 PHE 174 HZ -0.07 0.07 -0.06 -0.04 7.32 7.22 1d2iA1 GLU 175 H 0.22 0.74 0.29 -0.55 8.60 9.31 1d2iA1 GLU 175 HA 0.10 -0.04 0.26 -0.75 4.29 3.86 1d2iA1 GLU 175 HB2 0.09 0.08 -0.23 -0.04 2.09 1.99 1d2iA1 GLU 175 HB3 0.06 0.00 0.18 -0.04 1.99 2.19 1d2iA1 GLU 175 HG2 0.10 -0.04 0.13 -0.04 2.34 2.49 1d2iA1 GLU 175 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 1d2iA1 THR 176 H 0.07 0.14 -0.24 -0.55 8.28 7.71 1d2iA1 THR 176 HA 0.05 0.11 0.87 -0.75 4.39 4.66 1d2iA1 THR 176 HB 0.04 0.03 -0.12 -0.04 4.32 4.23 1d2iA1 THR 176 HG23 0.03 0.03 -0.09 -0.04 1.22 1.15 1d2iA1 ASP 177 H 0.04 0.11 0.11 -0.55 8.40 8.11 1d2iA1 ASP 177 HA 0.07 0.18 0.54 -0.75 4.63 4.67 1d2iA1 ASP 177 HB2 0.04 -0.04 0.10 -0.04 2.71 2.77 1d2iA1 ASP 177 HB3 0.03 -0.02 0.18 -0.04 2.70 2.85 1d2iA1 ILE 178 H 0.04 0.71 0.52 -0.55 8.25 8.97 1d2iA1 ILE 178 HA 0.01 0.14 0.87 -0.75 4.18 4.44 1d2iA1 ILE 178 HB -0.01 0.04 0.14 -0.04 1.89 2.02 1d2iA1 ILE 178 HG12 0.02 0.12 0.04 -0.04 1.49 1.63 1d2iA1 ILE 178 HG13 -0.00 -0.08 -0.22 -0.04 1.21 0.87 1d2iA1 ILE 178 HG23 0.02 0.02 -0.19 -0.04 0.93 0.74 1d2iA1 ILE 178 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1d2iA1 ASP 179 H -0.02 0.18 0.21 -0.55 8.40 8.21 1d2iA1 ASP 179 HA -0.03 0.24 0.99 -0.75 4.63 5.07 1d2iA1 ASP 179 HB2 -0.04 0.01 0.16 -0.04 2.71 2.80 1d2iA1 ASP 179 HB3 -0.06 0.03 -0.00 -0.04 2.70 2.63 1d2iA1 ILE 180 H -0.08 0.60 0.37 -0.55 8.25 8.60 1d2iA1 ILE 180 HA -0.17 0.26 0.90 -0.75 4.18 4.42 1d2iA1 ILE 180 HB -0.09 -0.05 -0.13 -0.04 1.89 1.58 1d2iA1 ILE 180 HG12 -0.09 0.05 -0.25 -0.04 1.49 1.16 1d2iA1 ILE 180 HG13 -0.06 -0.05 -0.74 -0.04 1.21 0.32 1d2iA1 ILE 180 HG23 -0.14 -0.00 -0.35 -0.04 0.93 0.39 1d2iA1 ILE 180 HD13 -0.06 -0.02 -0.25 -0.04 0.88 0.51 1d2iA1 VAL 181 H -0.36 0.76 0.28 -0.55 8.24 8.36 1d2iA1 VAL 181 HA -0.19 0.18 0.95 -0.75 4.13 4.32 1d2iA1 VAL 181 HB -0.98 0.01 0.09 -0.04 2.12 1.20 1d2iA1 VAL 181 HG13 -0.15 -0.03 -0.24 -0.04 0.97 0.52 1d2iA1 VAL 181 HG23 -0.28 0.00 -0.12 -0.04 0.95 0.51 1d2iA1 SER 182 H -0.12 0.72 0.35 -0.55 8.46 8.86 1d2iA1 SER 182 HA -0.11 0.19 0.82 -0.75 4.49 4.63 1d2iA1 SER 182 HB2 -0.09 -0.00 -0.12 -0.04 3.95 3.69 1d2iA1 SER 182 HB3 -0.08 -0.03 0.09 -0.04 3.93 3.87 1d2iA1 THR 183 H -0.07 0.57 0.38 -0.55 8.28 8.61 1d2iA1 THR 183 HA -0.17 0.28 1.21 -0.75 4.39 4.96 1d2iA1 THR 183 HB -0.14 -0.05 0.04 -0.04 4.32 4.13 1d2iA1 THR 183 HG23 -0.70 -0.00 -0.16 -0.04 1.22 0.32 1d2iA1 THR 184 H -0.23 0.74 0.41 -0.55 8.28 8.65 1d2iA1 THR 184 HA -0.08 0.11 0.91 -0.75 4.39 4.58 1d2iA1 THR 184 HB -0.10 -0.07 0.16 -0.04 4.32 4.28 1d2iA1 THR 184 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.11 1d2iA1 TYR 185 H 0.11 0.18 0.13 -0.55 8.29 8.16 1d2iA1 TYR 185 HA -0.00 0.19 0.98 -0.75 4.56 4.97 1d2iA1 TYR 185 HB2 -0.01 0.09 0.01 -0.04 3.06 3.11 1d2iA1 TYR 185 HB3 0.00 -0.16 -0.05 -0.04 2.98 2.73 1d2iA1 TYR 185 HD2 -0.01 -0.05 -0.47 -0.04 7.15 6.58 1d2iA1 TYR 185 HE2 -0.02 0.04 -0.19 -0.04 6.85 6.65 1d2iA1 ALA 186 H 0.15 0.48 0.21 -0.55 8.40 8.69 1d2iA1 ALA 186 HA 0.04 0.10 0.34 -0.75 4.34 4.07 1d2iA1 ALA 186 HB3 0.05 -0.01 0.07 -0.04 1.41 1.48 1d2iA1 ASP 187 H 0.10 0.14 -0.26 -0.55 8.40 7.84 1d2iA1 ASP 187 HA 0.04 0.18 0.67 -0.75 4.63 4.77 1d2iA1 ASP 187 HB2 0.06 -0.04 0.02 -0.04 2.71 2.71 1d2iA1 ASP 187 HB3 0.05 -0.05 0.13 -0.04 2.70 2.78 1d2iA1 LYS 188 H 0.01 0.16 0.14 -0.55 8.42 8.18 1d2iA1 LYS 188 HA 0.01 0.14 0.34 -0.75 4.32 4.05 1d2iA1 LYS 188 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.91 1d2iA1 LYS 188 HB3 -0.02 0.02 0.08 -0.04 1.79 1.82 1d2iA1 LYS 188 HG2 0.00 0.05 0.01 -0.04 1.46 1.48 1d2iA1 LYS 188 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1d2iA1 LYS 188 HD2 0.00 -0.01 0.04 -0.04 1.69 1.67 1d2iA1 LYS 188 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 1d2iA1 LYS 188 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1d2iA1 LYS 188 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1d2iA1 ARG 189 H -0.04 0.13 -0.20 -0.55 8.46 7.80 1d2iA1 ARG 189 HA -0.28 0.19 0.81 -0.75 4.34 4.30 1d2iA1 ARG 189 HB2 -0.28 -0.01 0.00 -0.04 1.90 1.57 1d2iA1 ARG 189 HB3 -1.19 0.02 0.02 -0.04 1.80 0.61 1d2iA1 ARG 189 HG2 -0.22 0.08 -0.07 -0.04 1.67 1.42 1d2iA1 ARG 189 HG3 -0.12 -0.11 -0.39 -0.04 1.67 1.01 1d2iA1 ARG 189 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.09 1d2iA1 ARG 189 HD3 -0.19 0.00 -0.02 -0.04 3.22 2.98 1d2iA1 TYR 190 H -0.34 0.18 0.08 -0.55 8.29 7.66 1d2iA1 TYR 190 HA -0.07 0.04 0.33 -0.75 4.56 4.11 1d2iA1 TYR 190 HB2 -0.02 0.12 -0.03 -0.04 3.06 3.09 1d2iA1 TYR 190 HB3 -0.03 0.01 0.05 -0.04 2.98 2.97 1d2iA1 TYR 190 HD2 -0.01 0.07 -0.11 -0.04 7.15 7.06 1d2iA1 TYR 190 HE2 0.01 0.02 -0.03 -0.04 6.85 6.80 1d2iA1 SER 191 H 0.01 0.20 -0.61 -0.55 8.46 7.52 1d2iA1 SER 191 HA 0.04 0.05 0.38 -0.75 4.49 4.21 1d2iA1 SER 191 HB2 0.07 0.08 0.06 -0.04 3.95 4.12 1d2iA1 SER 191 HB3 0.08 0.06 0.02 -0.04 3.93 4.05 1d2iA1 ARG 192 H 0.03 0.14 0.18 -0.55 8.46 8.25 1d2iA1 ARG 192 HA -0.17 0.18 0.74 -0.75 4.34 4.34 1d2iA1 ARG 192 HB2 0.02 0.00 0.04 -0.04 1.90 1.93 1d2iA1 ARG 192 HB3 0.03 0.02 0.14 -0.04 1.80 1.94 1d2iA1 ARG 192 HG2 -0.10 0.02 -0.12 -0.04 1.67 1.43 1d2iA1 ARG 192 HG3 -0.02 0.07 -0.06 -0.04 1.67 1.62 1d2iA1 ARG 192 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.18 1d2iA1 ARG 192 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.16 1d2iA1 THR 193 H 0.14 -0.04 -0.04 -0.55 8.28 7.79 1d2iA1 THR 193 HA 0.10 0.18 0.68 -0.75 4.39 4.60 1d2iA1 THR 193 HB 0.09 -0.14 0.16 -0.04 4.32 4.38 1d2iA1 THR 193 HG23 0.04 0.05 -0.11 -0.04 1.22 1.16 1d2iA1 ILE 194 H 0.06 0.20 0.13 -0.55 8.25 8.09 1d2iA1 ILE 194 HA -0.22 0.09 0.53 -0.75 4.18 3.82 1d2iA1 ILE 194 HB -0.03 0.01 0.06 -0.04 1.89 1.89 1d2iA1 ILE 194 HG12 -0.24 -0.01 -0.14 -0.04 1.49 1.05 1d2iA1 ILE 194 HG13 0.07 0.05 -0.03 -0.04 1.21 1.26 1d2iA1 ILE 194 HG23 -0.14 0.03 -0.36 -0.04 0.93 0.42 1d2iA1 ILE 194 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 1d2iA1 THR 195 H -0.15 0.66 0.40 -0.55 8.28 8.65 1d2iA1 THR 195 HA -0.03 0.11 0.70 -0.75 4.39 4.42 1d2iA1 THR 195 HB -0.06 0.03 -0.13 -0.04 4.32 4.12 1d2iA1 THR 195 HG23 -0.03 -0.01 -0.15 -0.04 1.22 0.99 1d2iA1 LYS 196 H -0.14 0.38 0.29 -0.55 8.42 8.40 1d2iA1 LYS 196 HA -0.06 0.16 0.66 -0.75 4.32 4.32 1d2iA1 LYS 196 HB2 -0.05 0.09 -0.18 -0.04 1.87 1.68 1d2iA1 LYS 196 HB3 -0.08 -0.09 0.02 -0.04 1.79 1.60 1d2iA1 LYS 196 HG2 -0.05 -0.02 -0.10 -0.04 1.46 1.24 1d2iA1 LYS 196 HG3 -0.06 0.03 -0.29 -0.04 1.46 1.09 1d2iA1 LYS 196 HD2 -0.04 0.04 -0.01 -0.04 1.69 1.63 1d2iA1 LYS 196 HD3 -0.04 0.07 0.14 -0.04 1.68 1.80 1d2iA1 LYS 196 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.88 1d2iA1 LYS 196 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1d2iA1 ARG 197 H -0.06 0.30 0.14 -0.55 8.46 8.29 1d2iA1 ARG 197 HA -0.11 0.28 0.93 -0.75 4.34 4.69 1d2iA1 ARG 197 HB2 -0.10 -0.01 -0.05 -0.04 1.90 1.69 1d2iA1 ARG 197 HB3 -0.06 -0.03 0.03 -0.04 1.80 1.70 1d2iA1 ARG 197 HG2 -0.04 -0.02 -0.26 -0.04 1.67 1.31 1d2iA1 ARG 197 HG3 -0.06 0.04 -0.12 -0.04 1.67 1.49 1d2iA1 ARG 197 HD2 0.00 -0.02 -0.08 -0.04 3.22 3.08 1d2iA1 ARG 197 HD3 0.04 0.03 -0.11 -0.04 3.22 3.14 1d2iA1 ASP 198 H -0.08 0.59 0.31 -0.55 8.40 8.68 1d2iA1 ASP 198 HA -0.05 0.17 0.84 -0.75 4.63 4.84 1d2iA1 ASP 198 HB2 -0.05 -0.02 -0.03 -0.04 2.71 2.57 1d2iA1 ASP 198 HB3 -0.04 0.07 0.02 -0.04 2.70 2.71 1d2iA1 THR 199 H -0.04 0.17 0.18 -0.55 8.28 8.04 1d2iA1 THR 199 HA -0.09 0.27 1.02 -0.75 4.39 4.83 1d2iA1 THR 199 HB -0.04 -0.05 0.16 -0.04 4.32 4.36 1d2iA1 THR 199 HG23 -0.06 0.02 -0.09 -0.04 1.22 1.05 1d2iA1 VAL 200 H -0.07 0.72 0.40 -0.55 8.24 8.74 1d2iA1 VAL 200 HA -0.02 0.18 1.00 -0.75 4.13 4.53 1d2iA1 VAL 200 HB -0.02 0.06 0.16 -0.04 2.12 2.28 1d2iA1 VAL 200 HG13 -0.03 -0.02 -0.25 -0.04 0.97 0.62 1d2iA1 VAL 200 HG23 -0.07 0.00 -0.12 -0.04 0.95 0.72 1d2iA1 LYS 201 H 0.04 0.14 0.24 -0.55 8.42 8.29 1d2iA1 LYS 201 HA 0.02 0.28 0.96 -0.75 4.32 4.83 1d2iA1 LYS 201 HB2 0.16 -0.11 0.13 -0.04 1.87 2.01 1d2iA1 LYS 201 HB3 0.12 0.03 0.06 -0.04 1.79 1.97 1d2iA1 LYS 201 HG2 0.03 0.07 -0.04 -0.04 1.46 1.48 1d2iA1 LYS 201 HG3 0.03 -0.03 0.03 -0.04 1.46 1.46 1d2iA1 LYS 201 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1d2iA1 LYS 201 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 1d2iA1 LYS 201 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1d2iA1 LYS 201 HE3 0.05 -0.05 0.04 -0.04 2.99 2.99 1d2iA1 GLY 202 H 0.05 0.62 0.45 -0.55 8.43 9.00 1d2iA1 GLY 202 HA2 -0.09 -0.02 0.54 -0.51 4.01 3.93 1d2iA1 GLY 202 HA3 -0.08 0.14 0.46 -0.51 4.01 4.02 1d2iA1 LYS 203 H -0.05 0.51 0.37 -0.55 8.42 8.70 1d2iA1 LYS 203 HA 0.04 0.29 0.62 -0.75 4.32 4.52 1d2iA1 LYS 203 HB2 0.08 -0.13 -0.05 -0.04 1.87 1.73 1d2iA1 LYS 203 HB3 0.11 0.06 -0.33 -0.04 1.79 1.58 1d2iA1 LYS 203 HG2 0.10 -0.03 -0.15 -0.04 1.46 1.34 1d2iA1 LYS 203 HG3 0.07 -0.04 -0.42 -0.04 1.46 1.03 1d2iA1 LYS 203 HD2 0.10 -0.02 -0.20 -0.04 1.69 1.53 1d2iA1 LYS 203 HD3 0.16 0.02 -0.20 -0.04 1.68 1.62 1d2iA1 LYS 203 HE2 0.21 0.01 -0.12 -0.04 2.99 3.04 1d2iA1 LYS 203 HE3 0.10 -0.03 -0.14 -0.04 2.99 2.87 1d2iA1 VAL 204 H 0.06 0.20 0.16 -0.55 8.24 8.11 1d2iA1 VAL 204 HA 0.06 0.28 1.00 -0.75 4.13 4.72 1d2iA1 VAL 204 HB -0.08 -0.03 0.15 -0.04 2.12 2.11 1d2iA1 VAL 204 HG13 -0.03 0.03 -0.16 -0.04 0.97 0.76 1d2iA1 VAL 204 HG23 0.10 0.02 -0.14 -0.04 0.95 0.88 1d2iA1 ILE 205 H 0.09 0.70 0.29 -0.55 8.25 8.78 1d2iA1 ILE 205 HA 0.10 0.00 0.48 -0.75 4.18 4.01 1d2iA1 ILE 205 HB 0.06 -0.03 0.18 -0.04 1.89 2.05 1d2iA1 ILE 205 HG12 0.06 -0.00 -0.01 -0.04 1.49 1.49 1d2iA1 ILE 205 HG13 0.06 -0.02 -0.02 -0.04 1.21 1.19 1d2iA1 ILE 205 HG23 0.03 -0.00 -0.23 -0.04 0.93 0.68 1d2iA1 ILE 205 HD13 0.03 0.01 -0.07 -0.04 0.88 0.80 1d2iA1 ASP 206 H 0.02 0.17 0.19 -0.55 8.40 8.24 1d2iA1 ASP 206 HA -0.23 0.13 0.70 -0.75 4.63 4.48 1d2iA1 ASP 206 HB2 -0.47 0.01 0.11 -0.04 2.71 2.32 1d2iA1 ASP 206 HB3 -0.21 0.03 0.19 -0.04 2.70 2.67 1d2iA1 THR 207 H -0.05 0.26 -0.00 -0.55 8.28 7.94 1d2iA1 THR 207 HA -0.03 0.20 0.67 -0.75 4.39 4.47 1d2iA1 THR 207 HB -0.01 -0.03 0.10 -0.04 4.32 4.33 1d2iA1 THR 207 HG23 0.02 0.01 -0.13 -0.04 1.22 1.07 1d2iA1 ASN 208 H -0.14 0.00 -0.29 -0.55 8.53 7.55 1d2iA1 ASN 208 HA -0.05 0.01 0.44 -0.75 4.76 4.41 1d2iA1 ASN 208 HB2 -0.15 0.02 0.01 -0.04 2.88 2.72 1d2iA1 ASN 208 HB3 -0.07 0.05 0.01 -0.04 2.79 2.73 1d2iA1 ASN 208 HD21 -0.06 0.25 -0.07 -0.04 7.03 7.10 1d2iA1 ASN 208 HD22 -0.26 -0.04 -0.02 -0.04 7.74 7.38 1d2iA1 THR 209 H -0.03 0.01 0.25 -0.55 8.28 7.96 1d2iA1 THR 209 HA -0.03 0.30 0.79 -0.75 4.39 4.69 1d2iA1 THR 209 HB -0.02 0.09 0.17 -0.04 4.32 4.52 1d2iA1 THR 209 HG23 -0.02 0.05 -0.06 -0.04 1.22 1.15 1d2iA1 PRO 210 HA -0.02 0.12 0.45 -0.51 4.44 4.47 1d2iA1 PRO 210 HB2 -0.01 0.03 0.04 -0.04 2.28 2.30 1d2iA1 PRO 210 HB3 -0.02 0.06 0.12 -0.04 2.02 2.15 1d2iA1 PRO 210 HG2 -0.02 0.07 0.08 -0.04 2.03 2.12 1d2iA1 PRO 210 HG3 -0.02 0.07 0.05 -0.04 2.03 2.09 1d2iA1 PRO 210 HD2 -0.02 0.11 0.21 -0.04 3.68 3.94 1d2iA1 PRO 210 HD3 -0.02 0.19 0.19 -0.04 3.65 3.96 1d2iA1 ASN 211 H -0.02 0.03 -0.40 -0.55 8.53 7.59 1d2iA1 ASN 211 HA -0.01 0.27 0.91 -0.75 4.76 5.17 1d2iA1 ASN 211 HB2 -0.01 -0.00 0.00 -0.04 2.88 2.83 1d2iA1 ASN 211 HB3 -0.01 0.04 0.10 -0.04 2.79 2.88 1d2iA1 ASN 211 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.99 1d2iA1 ASN 211 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.70 1d2iA1 THR 212 H -0.02 0.20 -0.12 -0.55 8.28 7.79 1d2iA1 THR 212 HA -0.01 0.28 0.57 -0.75 4.39 4.47 1d2iA1 THR 212 HB -0.01 -0.00 0.17 -0.04 4.32 4.44 1d2iA1 THR 212 HG23 -0.01 0.04 0.01 -0.04 1.22 1.21 1d2iA1 ARG 213 H -0.02 0.18 -0.54 -0.55 8.46 7.53 1d2iA1 ARG 213 HA -0.02 0.06 0.23 -0.75 4.34 3.85 1d2iA1 ARG 213 HB2 -0.02 0.01 0.18 -0.04 1.90 2.04 1d2iA1 ARG 213 HB3 -0.01 0.03 0.04 -0.04 1.80 1.82 1d2iA1 ARG 213 HG2 -0.01 -0.07 -0.85 -0.04 1.67 0.70 1d2iA1 ARG 213 HG3 -0.02 0.01 -0.03 -0.04 1.67 1.59 1d2iA1 ARG 213 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1d2iA1 ARG 213 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 1d2iA1 ARG 214 H -0.03 0.02 -0.33 -0.55 8.46 7.56 1d2iA1 ARG 214 HA -0.04 -0.06 0.24 -0.75 4.34 3.73 1d2iA1 ARG 214 HB2 -0.03 0.16 -0.06 -0.04 1.90 1.92 1d2iA1 ARG 214 HB3 -0.02 0.01 0.16 -0.04 1.80 1.90 1d2iA1 ARG 214 HG2 -0.04 -0.09 -0.08 -0.04 1.67 1.42 1d2iA1 ARG 214 HG3 -0.02 0.04 -0.18 -0.04 1.67 1.46 1d2iA1 ARG 214 HD2 -0.04 0.00 -0.04 -0.04 3.22 3.10 1d2iA1 ARG 214 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 1d2iA1 ARG 215 H -0.01 0.54 -0.30 -0.55 8.46 8.14 1d2iA1 ARG 215 HA -0.07 0.16 0.74 -0.75 4.34 4.41 1d2iA1 ARG 215 HB2 0.01 -0.01 0.01 -0.04 1.90 1.87 1d2iA1 ARG 215 HB3 0.02 -0.07 0.12 -0.04 1.80 1.83 1d2iA1 ARG 215 HG2 -0.05 -0.02 -0.02 -0.04 1.67 1.54 1d2iA1 ARG 215 HG3 -0.02 0.18 -0.02 -0.04 1.67 1.77 1d2iA1 ARG 215 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1d2iA1 ARG 215 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14 1d2iA1 LYS 216 H 0.02 -0.08 -0.18 -0.55 8.42 7.63 1d2iA1 LYS 216 HA 0.04 0.10 0.61 -0.75 4.32 4.31 1d2iA1 LYS 216 HB2 -0.01 -0.16 -0.13 -0.04 1.87 1.52 1d2iA1 LYS 216 HB3 0.01 0.17 -0.11 -0.04 1.79 1.81 1d2iA1 LYS 216 HG2 0.01 0.05 -0.04 -0.04 1.46 1.44 1d2iA1 LYS 216 HG3 -0.00 -0.16 0.02 -0.04 1.46 1.27 1d2iA1 LYS 216 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 1d2iA1 LYS 216 HD3 -0.02 0.26 -0.13 -0.04 1.68 1.76 1d2iA1 LYS 216 HE2 0.00 0.08 -0.03 -0.04 2.99 3.00 1d2iA1 LYS 216 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1d2iA1 ARG 217 H -0.01 0.07 0.19 -0.55 8.46 8.16 1d2iA1 ARG 217 HA -0.03 0.14 0.52 -0.75 4.34 4.21 1d2iA1 ARG 217 HB2 -0.07 -0.08 0.11 -0.04 1.90 1.82 1d2iA1 ARG 217 HB3 -0.14 0.10 0.01 -0.04 1.80 1.73 1d2iA1 ARG 217 HG2 -0.67 0.06 -0.05 -0.04 1.67 0.98 1d2iA1 ARG 217 HG3 -0.17 -0.07 0.12 -0.04 1.67 1.51 1d2iA1 ARG 217 HD2 -0.18 -0.15 0.10 -0.04 3.22 2.94 1d2iA1 ARG 217 HD3 -0.41 0.42 0.09 -0.04 3.22 3.28 1d2iA1 GLY 218 H 0.06 0.17 0.00 -0.55 8.43 8.12 1d2iA1 GLY 218 HA2 0.17 0.02 0.57 -0.51 4.01 4.25 1d2iA1 GLY 218 HA3 0.24 0.02 0.29 -0.51 4.01 4.05 1d2iA1 THR 219 H 0.09 0.39 0.27 -0.55 8.28 8.48 1d2iA1 THR 219 HA 0.03 0.21 0.94 -0.75 4.39 4.81 1d2iA1 THR 219 HB 0.03 -0.11 0.13 -0.04 4.32 4.34 1d2iA1 THR 219 HG23 0.01 0.01 -0.10 -0.04 1.22 1.09 1d2iA1 ILE 220 H 0.02 0.23 0.17 -0.55 8.25 8.12 1d2iA1 ILE 220 HA 0.02 0.21 1.01 -0.75 4.18 4.66 1d2iA1 ILE 220 HB -0.00 -0.02 0.05 -0.04 1.89 1.88 1d2iA1 ILE 220 HG12 0.10 0.02 -0.11 -0.04 1.49 1.46 1d2iA1 ILE 220 HG13 0.09 -0.05 -0.16 -0.04 1.21 1.05 1d2iA1 ILE 220 HG23 -0.04 0.00 -0.23 -0.04 0.93 0.62 1d2iA1 ILE 220 HD13 0.07 0.02 -0.21 -0.04 0.88 0.72 1d2iA1 VAL 221 H -0.07 0.57 0.39 -0.55 8.24 8.58 1d2iA1 VAL 221 HA -0.14 0.19 0.95 -0.75 4.13 4.38 1d2iA1 VAL 221 HB -0.32 0.05 0.05 -0.04 2.12 1.86 1d2iA1 VAL 221 HG13 -0.04 -0.00 -0.20 -0.04 0.97 0.69 1d2iA1 VAL 221 HG23 -0.14 -0.01 -0.04 -0.04 0.95 0.73 1d2iA1 THR 222 H -0.28 0.24 0.21 -0.55 8.28 7.90 1d2iA1 THR 222 HA -0.32 0.25 1.09 -0.75 4.39 4.66 1d2iA1 THR 222 HB -0.11 0.08 0.05 -0.04 4.32 4.30 1d2iA1 THR 222 HG23 -0.11 -0.02 -0.30 -0.04 1.22 0.75 1d2iA1 TYR 223 H -0.02 0.65 0.23 -0.55 8.29 8.59 1d2iA1 TYR 223 HA -0.01 0.26 0.85 -0.75 4.56 4.90 1d2iA1 TYR 223 HB2 -0.01 -0.01 0.05 -0.04 3.06 3.05 1d2iA1 TYR 223 HB3 -0.01 0.01 0.04 -0.04 2.98 2.98 1d2iA1 TYR 223 HD2 -0.01 0.02 -0.18 -0.04 7.15 6.94 1d2iA1 TYR 223 HE2 0.00 -0.01 -0.16 -0.04 6.85 6.64