============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 4 0.840 33.795 51.164 26.745 -99.200 -91.000 PHE 7 1.000 35.883 51.629 21.303 -99.200 -91.000 TYR 12 0.840 32.803 49.015 17.786 -99.200 -91.000 TYR 17 0.840 29.864 48.506 12.617 -99.200 -91.000 TRP 33 1.040 17.552 41.353 11.552 -99.200 -91.000 TRP6 33 1.020 17.810 42.462 13.622 -99.200 -91.000 PHE 42 1.000 14.042 56.235 11.553 -99.200 -91.000 TYR 62 0.840 25.213 50.696 12.334 -99.200 -91.000 HIS 70 0.900 11.496 59.471 7.946 -99.200 -91.000 PHE 71 1.000 13.298 62.193 13.866 -99.200 -91.000 PHE 79 1.000 33.264 57.933 29.200 -99.200 -91.000 TRP 90 1.040 31.511 59.211 6.731 -99.200 -91.000 TRP6 90 1.020 29.300 60.016 6.968 -99.200 -91.000 PHE 98 1.000 34.740 51.947 8.419 -99.200 -91.000 TRP 100 1.040 30.743 54.857 8.234 -99.200 -91.000 TRP6 100 1.020 30.192 52.874 9.413 -99.200 -91.000 TYR 103 0.840 27.683 48.995 7.067 -99.200 -91.000 HIS 106 0.900 23.650 46.313 0.624 -99.200 -91.000 TRP 117 1.040 26.832 55.546 -3.263 -99.200 -91.000 TRP6 117 1.020 28.785 56.590 -2.423 -99.200 -91.000 HIS 137 0.900 27.485 54.142 33.362 -99.200 -91.000 PHE 159 1.000 25.255 46.461 18.150 -99.200 -91.000 PHE 171 1.000 20.186 47.353 29.132 -99.200 -91.000 HIS 177 0.900 21.149 57.482 34.839 -99.200 -91.000 HIS 187 0.900 7.615 56.982 18.145 -99.200 -91.000 TRP 198 1.040 34.215 37.774 25.457 -99.200 -91.000 TRP6 198 1.020 35.518 37.815 23.485 -99.200 -91.000 TYR 199 0.840 32.713 45.804 22.599 -99.200 -91.000 TYR 225 0.840 11.322 54.185 26.479 -99.200 -91.000 TYR 233 0.840 21.293 38.427 12.197 -99.200 -91.000 HIS 238 0.900 30.552 33.956 6.612 -99.200 -91.000 PHE 250 1.000 18.579 44.764 22.289 -99.200 -91.000 PHE 251 1.000 14.404 48.147 15.406 -99.200 -91.000 TRP 253 1.040 8.850 52.219 17.103 -99.200 -91.000 TRP6 253 1.020 7.145 51.762 15.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hcdA1 ALA 24 HA 0.20 0.04 0.27 -0.75 4.34 4.10 3hcdA1 ALA 24 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 3hcdA1 SER 25 H 0.07 0.25 0.12 -0.55 8.46 8.36 3hcdA1 SER 25 HA 0.14 0.06 0.46 -0.75 4.49 4.39 3hcdA1 SER 25 HB2 0.05 0.04 0.06 -0.04 3.95 4.05 3hcdA1 SER 25 HB3 0.06 0.01 0.11 -0.04 3.93 4.08 3hcdA1 ALA 26 H 0.04 0.21 -0.44 -0.55 8.40 7.67 3hcdA1 ALA 26 HA -0.00 0.09 0.52 -0.75 4.34 4.19 3hcdA1 ALA 26 HB3 -0.09 0.03 0.02 -0.04 1.41 1.33 3hcdA1 TYR 27 H 0.17 0.70 -0.21 -0.55 8.29 8.40 3hcdA1 TYR 27 HA 0.14 0.01 0.47 -0.75 4.56 4.43 3hcdA1 TYR 27 HB2 0.06 0.34 0.18 -0.04 3.06 3.61 3hcdA1 TYR 27 HB3 0.10 -0.10 0.09 -0.04 2.98 3.03 3hcdA1 TYR 27 HD2 -0.14 -0.01 0.10 -0.04 7.15 7.07 3hcdA1 TYR 27 HE2 -0.04 0.08 0.05 -0.04 6.85 6.91 3hcdA1 GLN 28 H 0.15 0.43 -0.62 -0.55 8.47 7.88 3hcdA1 GLN 28 HA 0.16 0.04 0.43 -0.75 4.36 4.24 3hcdA1 GLN 28 HB2 0.09 0.25 0.13 -0.04 2.15 2.58 3hcdA1 GLN 28 HB3 0.08 -0.03 0.15 -0.04 2.02 2.19 3hcdA1 GLN 28 HG2 0.16 -0.04 0.06 -0.04 2.40 2.55 3hcdA1 GLN 28 HG3 0.10 -0.01 0.07 -0.04 2.39 2.51 3hcdA1 GLN 28 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.94 3hcdA1 GLN 28 HE22 0.28 0.01 -0.06 -0.04 7.69 7.88 3hcdA1 ARG 29 H 0.11 0.28 -0.48 -0.55 8.46 7.82 3hcdA1 ARG 29 HA 0.08 0.22 0.87 -0.75 4.34 4.75 3hcdA1 ARG 29 HB2 0.02 -0.01 -0.04 -0.04 1.90 1.83 3hcdA1 ARG 29 HB3 0.03 -0.06 0.07 -0.04 1.80 1.80 3hcdA1 ARG 29 HG2 0.03 0.03 -0.13 -0.04 1.67 1.56 3hcdA1 ARG 29 HG3 0.05 -0.07 -0.27 -0.04 1.67 1.34 3hcdA1 ARG 29 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 3hcdA1 ARG 29 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 3hcdA1 PHE 30 H 0.27 0.24 -0.22 -0.55 8.34 8.07 3hcdA1 PHE 30 HA 0.03 0.03 0.51 -0.75 4.62 4.43 3hcdA1 PHE 30 HB2 0.15 -0.02 0.18 -0.04 3.15 3.42 3hcdA1 PHE 30 HB3 0.17 0.07 0.19 -0.04 3.06 3.45 3hcdA1 PHE 30 HD2 0.08 -0.02 -0.17 -0.04 7.28 7.13 3hcdA1 PHE 30 HE2 0.06 -0.00 -0.10 -0.04 7.38 7.30 3hcdA1 PHE 30 HZ -0.75 0.03 -0.06 -0.04 7.32 6.49 3hcdA1 GLU 31 H -0.31 0.54 0.33 -0.55 8.60 8.62 3hcdA1 GLU 31 HA 0.02 0.25 0.95 -0.75 4.29 4.76 3hcdA1 GLU 31 HB2 -0.09 -0.09 0.15 -0.04 2.09 2.02 3hcdA1 GLU 31 HB3 -0.02 -0.07 0.08 -0.04 1.99 1.94 3hcdA1 GLU 31 HG2 0.01 0.07 -0.00 -0.04 2.34 2.38 3hcdA1 GLU 31 HG3 -0.03 0.27 0.23 -0.04 2.34 2.78 3hcdA1 PRO 32 HA 0.17 0.05 0.34 -0.51 4.44 4.49 3hcdA1 PRO 32 HB2 0.11 0.05 0.06 -0.04 2.28 2.46 3hcdA1 PRO 32 HB3 0.18 0.06 0.05 -0.04 2.02 2.26 3hcdA1 PRO 32 HG2 0.15 0.15 -0.07 -0.04 2.03 2.22 3hcdA1 PRO 32 HG3 0.30 -0.02 -0.11 -0.04 2.03 2.15 3hcdA1 PRO 32 HD2 0.09 0.10 0.19 -0.04 3.68 4.03 3hcdA1 PRO 32 HD3 0.22 0.42 0.16 -0.04 3.65 4.42 3hcdA1 ARG 33 H 0.04 0.16 -0.17 -0.55 8.46 7.94 3hcdA1 ARG 33 HA 0.02 0.09 0.30 -0.75 4.34 4.00 3hcdA1 ARG 33 HB2 0.03 -0.01 0.03 -0.04 1.90 1.90 3hcdA1 ARG 33 HB3 0.04 0.05 0.03 -0.04 1.80 1.89 3hcdA1 ARG 33 HG2 0.06 -0.06 0.05 -0.04 1.67 1.68 3hcdA1 ARG 33 HG3 0.05 0.06 0.02 -0.04 1.67 1.76 3hcdA1 ARG 33 HD2 0.08 -0.07 -0.06 -0.04 3.22 3.12 3hcdA1 ARG 33 HD3 0.09 0.11 -0.00 -0.04 3.22 3.37 3hcdA1 ALA 34 H -0.03 0.16 -0.29 -0.55 8.40 7.70 3hcdA1 ALA 34 HA -0.01 0.11 0.51 -0.75 4.34 4.20 3hcdA1 ALA 34 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.34 3hcdA1 TYR 35 H -0.01 0.48 -0.08 -0.55 8.29 8.13 3hcdA1 TYR 35 HA -0.03 0.14 0.48 -0.75 4.56 4.38 3hcdA1 TYR 35 HB2 -0.39 -0.04 0.05 -0.04 3.06 2.64 3hcdA1 TYR 35 HB3 -0.06 0.05 0.14 -0.04 2.98 3.07 3hcdA1 TYR 35 HD2 0.26 0.03 -0.10 -0.04 7.15 7.30 3hcdA1 TYR 35 HE2 0.04 0.00 -0.11 -0.04 6.85 6.75 3hcdA1 LEU 36 H 0.06 0.70 -0.00 -0.55 8.37 8.59 3hcdA1 LEU 36 HA -0.03 0.00 0.31 -0.75 4.35 3.87 3hcdA1 LEU 36 HB2 -0.28 0.08 0.09 -0.04 1.64 1.49 3hcdA1 LEU 36 HB3 -1.22 -0.04 -0.04 -0.04 1.64 0.30 3hcdA1 LEU 36 HG 0.01 0.03 0.06 -0.04 1.64 1.71 3hcdA1 LEU 36 HD13 -0.25 -0.03 -0.09 -0.04 0.93 0.52 3hcdA1 LEU 36 HD23 -0.46 0.04 -0.07 -0.04 0.89 0.37 3hcdA1 ARG 37 H -0.05 0.45 -0.34 -0.55 8.46 7.97 3hcdA1 ARG 37 HA 0.03 -0.03 0.35 -0.75 4.34 3.94 3hcdA1 ARG 37 HB2 0.03 0.01 0.14 -0.04 1.90 2.04 3hcdA1 ARG 37 HB3 -0.02 0.07 0.21 -0.04 1.80 2.03 3hcdA1 ARG 37 HG2 -0.02 0.05 -0.19 -0.04 1.67 1.47 3hcdA1 ARG 37 HG3 0.01 -0.05 0.05 -0.04 1.67 1.63 3hcdA1 ARG 37 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 3hcdA1 ARG 37 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.15 3hcdA1 ASN 38 H -0.12 0.47 -0.27 -0.55 8.53 8.07 3hcdA1 ASN 38 HA -0.10 0.05 0.42 -0.75 4.76 4.38 3hcdA1 ASN 38 HB2 -0.16 0.11 0.21 -0.04 2.88 3.01 3hcdA1 ASN 38 HB3 -0.11 -0.12 0.08 -0.04 2.79 2.60 3hcdA1 ASN 38 HD21 0.02 -0.23 -0.08 -0.04 7.03 6.69 3hcdA1 ASN 38 HD22 0.05 0.29 0.10 -0.04 7.74 8.13 3hcdA1 ASN 39 H -0.30 0.28 -0.26 -0.55 8.53 7.71 3hcdA1 ASN 39 HA -0.45 0.17 0.91 -0.75 4.76 4.64 3hcdA1 ASN 39 HB2 -0.93 0.06 -0.04 -0.04 2.88 1.93 3hcdA1 ASN 39 HB3 -1.10 -0.08 0.02 -0.04 2.79 1.59 3hcdA1 ASN 39 HD21 -0.37 -0.01 -0.05 -0.04 7.03 6.55 3hcdA1 ASN 39 HD22 -1.40 0.05 -0.05 -0.04 7.74 6.29 3hcdA1 TYR 40 H -0.15 0.48 0.12 -0.55 8.29 8.18 3hcdA1 TYR 40 HA 0.05 0.15 0.79 -0.75 4.56 4.80 3hcdA1 TYR 40 HB2 -0.35 0.07 0.06 -0.04 3.06 2.80 3hcdA1 TYR 40 HB3 -0.16 -0.09 0.13 -0.04 2.98 2.82 3hcdA1 TYR 40 HD2 -0.28 -0.00 -0.06 -0.04 7.15 6.76 3hcdA1 TYR 40 HE2 -0.53 -0.02 -0.13 -0.04 6.85 6.13 3hcdA1 ALA 41 H -0.02 0.21 0.01 -0.55 8.40 8.05 3hcdA1 ALA 41 HA 0.05 0.15 0.73 -0.75 4.34 4.52 3hcdA1 ALA 41 HB3 0.04 0.06 0.10 -0.04 1.41 1.57 3hcdA1 PRO 42 HA -0.04 -0.19 0.04 -0.51 4.44 3.74 3hcdA1 PRO 42 HB2 -0.03 0.08 -0.01 -0.04 2.28 2.29 3hcdA1 PRO 42 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 3hcdA1 PRO 42 HG2 -0.03 0.06 0.04 -0.04 2.03 2.05 3hcdA1 PRO 42 HG3 -0.04 0.01 -0.07 -0.04 2.03 1.89 3hcdA1 PRO 42 HD2 -0.03 0.14 0.15 -0.04 3.68 3.90 3hcdA1 PRO 42 HD3 -0.03 0.15 0.09 -0.04 3.65 3.82 3hcdA1 PRO 43 HA -0.02 -0.02 0.39 -0.51 4.44 4.28 3hcdA1 PRO 43 HB2 -0.25 0.04 -0.02 -0.04 2.28 2.01 3hcdA1 PRO 43 HB3 -0.14 0.01 0.12 -0.04 2.02 1.97 3hcdA1 PRO 43 HG2 -0.18 0.00 0.16 -0.04 2.03 1.98 3hcdA1 PRO 43 HG3 -0.22 0.12 0.13 -0.04 2.03 2.02 3hcdA1 PRO 43 HD2 -0.09 0.23 0.59 -0.04 3.68 4.37 3hcdA1 PRO 43 HD3 -0.08 0.05 0.05 -0.04 3.65 3.63 3hcdA1 ARG 44 H -0.12 0.37 0.02 -0.55 8.46 8.18 3hcdA1 ARG 44 HA -0.08 -0.02 0.25 -0.75 4.34 3.74 3hcdA1 ARG 44 HB2 -0.21 0.11 -0.12 -0.04 1.90 1.65 3hcdA1 ARG 44 HB3 -0.19 -0.05 0.06 -0.04 1.80 1.57 3hcdA1 ARG 44 HG2 -0.14 -0.07 0.10 -0.04 1.67 1.52 3hcdA1 ARG 44 HG3 -0.16 0.04 0.11 -0.04 1.67 1.62 3hcdA1 ARG 44 HD2 -0.26 0.15 0.15 -0.04 3.22 3.21 3hcdA1 ARG 44 HD3 -0.24 -0.09 0.06 -0.04 3.22 2.91 3hcdA1 GLY 45 H -0.05 0.32 -0.89 -0.55 8.43 7.26 3hcdA1 GLY 45 HA2 0.09 0.13 0.37 -0.51 4.01 4.09 3hcdA1 GLY 45 HA3 0.06 0.06 -0.53 -0.51 4.01 3.09 3hcdA1 ASP 46 H -0.05 0.39 -0.48 -0.55 8.40 7.71 3hcdA1 ASP 46 HA -0.10 0.05 0.69 -0.75 4.63 4.51 3hcdA1 ASP 46 HB2 -0.03 -0.03 0.09 -0.04 2.71 2.69 3hcdA1 ASP 46 HB3 -0.01 0.17 0.21 -0.04 2.70 3.02 3hcdA1 LEU 47 H -0.25 0.19 0.03 -0.55 8.37 7.79 3hcdA1 LEU 47 HA -0.26 0.18 0.28 -0.75 4.35 3.80 3hcdA1 LEU 47 HB2 -0.99 -0.00 -0.03 -0.04 1.64 0.57 3hcdA1 LEU 47 HB3 -0.87 0.02 0.01 -0.04 1.64 0.76 3hcdA1 LEU 47 HG -0.53 0.14 -0.12 -0.04 1.64 1.09 3hcdA1 LEU 47 HD13 -1.02 0.01 -0.24 -0.04 0.93 -0.37 3hcdA1 LEU 47 HD23 -0.39 -0.01 -0.31 -0.04 0.89 0.14 3hcdA1 CYS 48 H -0.09 0.01 -0.45 -0.55 8.50 7.42 3hcdA1 CYS 48 HA 0.08 0.08 0.27 -0.75 4.58 4.26 3hcdA1 CYS 48 HB2 -0.02 -0.03 0.01 -0.04 2.97 2.90 3hcdA1 CYS 48 HB3 0.01 0.03 -0.06 -0.04 2.97 2.92 3hcdA1 ASN 49 H -0.02 0.11 -0.19 -0.55 8.53 7.89 3hcdA1 ASN 49 HA 0.02 0.17 0.68 -0.75 4.76 4.87 3hcdA1 ASN 49 HB2 -0.01 0.01 0.05 -0.04 2.88 2.89 3hcdA1 ASN 49 HB3 0.01 0.02 0.08 -0.04 2.79 2.86 3hcdA1 ASN 49 HD21 -0.03 0.01 -0.02 -0.04 7.03 6.95 3hcdA1 ASN 49 HD22 -0.05 0.02 -0.02 -0.04 7.74 7.65 3hcdA1 PRO 50 HA 0.07 0.12 0.34 -0.51 4.44 4.46 3hcdA1 PRO 50 HB2 0.06 0.01 -0.05 -0.04 2.28 2.26 3hcdA1 PRO 50 HB3 0.06 0.06 0.08 -0.04 2.02 2.18 3hcdA1 PRO 50 HG2 0.04 0.01 0.09 -0.04 2.03 2.12 3hcdA1 PRO 50 HG3 0.04 0.11 0.12 -0.04 2.03 2.26 3hcdA1 PRO 50 HD2 0.03 0.00 0.23 -0.04 3.68 3.90 3hcdA1 PRO 50 HD3 0.03 0.38 0.42 -0.04 3.65 4.45 3hcdA1 ASN 51 H 0.06 0.05 -0.31 -0.55 8.53 7.78 3hcdA1 ASN 51 HA 0.16 0.16 0.48 -0.75 4.76 4.80 3hcdA1 ASN 51 HB2 0.06 -0.04 -0.01 -0.04 2.88 2.85 3hcdA1 ASN 51 HB3 0.08 0.00 0.12 -0.04 2.79 2.96 3hcdA1 ASN 51 HD21 0.03 0.02 -0.00 -0.04 7.03 7.03 3hcdA1 ASN 51 HD22 0.02 -0.02 0.00 -0.04 7.74 7.70 3hcdA1 GLY 52 H 0.07 0.35 -0.56 -0.55 8.43 7.74 3hcdA1 GLY 52 HA2 0.14 0.07 0.48 -0.51 4.01 4.19 3hcdA1 GLY 52 HA3 0.04 0.10 0.26 -0.51 4.01 3.89 3hcdA1 VAL 53 H -0.04 0.16 0.14 -0.55 8.24 7.95 3hcdA1 VAL 53 HA -0.97 0.09 0.27 -0.75 4.13 2.77 3hcdA1 VAL 53 HB -0.12 0.03 0.07 -0.04 2.12 2.05 3hcdA1 VAL 53 HG13 -0.10 0.03 0.03 -0.04 0.97 0.88 3hcdA1 VAL 53 HG23 -0.17 -0.01 -0.08 -0.04 0.95 0.65 3hcdA1 GLY 54 H -0.06 0.18 -0.13 -0.55 8.43 7.88 3hcdA1 GLY 54 HA2 0.07 0.02 0.39 -0.51 4.01 3.98 3hcdA1 GLY 54 HA3 0.01 0.13 0.23 -0.51 4.01 3.87 3hcdA1 PRO 55 HA 0.03 0.00 0.38 -0.51 4.44 4.33 3hcdA1 PRO 55 HB2 0.07 0.25 0.00 -0.04 2.28 2.56 3hcdA1 PRO 55 HB3 0.07 0.01 0.04 -0.04 2.02 2.09 3hcdA1 PRO 55 HG2 -0.02 0.28 -0.02 -0.04 2.03 2.22 3hcdA1 PRO 55 HG3 -0.11 0.07 -0.00 -0.04 2.03 1.94 3hcdA1 PRO 55 HD2 -0.03 -0.02 -0.24 -0.04 3.68 3.34 3hcdA1 PRO 55 HD3 -0.13 0.06 -0.02 -0.04 3.65 3.52 3hcdA1 TRP 56 H 0.13 0.45 -0.42 -0.55 7.97 7.58 3hcdA1 TRP 56 HA -0.05 0.03 0.38 -0.75 4.62 4.22 3hcdA1 TRP 56 HB2 -0.20 0.15 0.00 -0.04 3.23 3.14 3hcdA1 TRP 56 HB3 -0.46 0.06 0.08 -0.04 3.23 2.87 3hcdA1 TRP 56 HD1 0.13 0.04 -0.04 -0.04 7.22 7.30 3hcdA1 TRP 56 HE1 0.13 0.01 -0.12 -0.04 10.20 10.19 3hcdA1 TRP 56 HE3 -0.14 0.08 -0.22 -0.04 7.59 7.27 3hcdA1 TRP 56 HZ2 0.17 -0.10 -0.48 -0.04 7.44 6.99 3hcdA1 TRP 56 HZ3 0.04 -0.02 -0.30 -0.04 7.13 6.82 3hcdA1 TRP 56 HH2 0.21 -0.04 -0.33 -0.04 7.19 6.99 3hcdA1 LYS 57 H 0.22 0.65 -0.04 -0.55 8.42 8.70 3hcdA1 LYS 57 HA -0.20 -0.03 0.37 -0.75 4.32 3.70 3hcdA1 LYS 57 HB2 0.17 0.12 0.15 -0.04 1.87 2.27 3hcdA1 LYS 57 HB3 0.24 -0.07 -0.05 -0.04 1.79 1.86 3hcdA1 LYS 57 HG2 0.40 -0.06 -0.03 -0.04 1.46 1.73 3hcdA1 LYS 57 HG3 0.39 0.15 0.03 -0.04 1.46 1.99 3hcdA1 LYS 57 HD2 0.47 -0.06 -0.09 -0.04 1.69 1.97 3hcdA1 LYS 57 HD3 0.49 -0.05 -0.09 -0.04 1.68 1.98 3hcdA1 LYS 57 HE2 0.08 0.08 -0.24 -0.04 2.99 2.87 3hcdA1 LYS 57 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 3hcdA1 LEU 58 H 0.03 0.63 -0.22 -0.55 8.37 8.27 3hcdA1 LEU 58 HA 0.03 -0.02 0.27 -0.75 4.35 3.88 3hcdA1 LEU 58 HB2 0.05 0.11 0.03 -0.04 1.64 1.79 3hcdA1 LEU 58 HB3 0.07 -0.05 -0.06 -0.04 1.64 1.56 3hcdA1 LEU 58 HG 0.18 0.18 -0.04 -0.04 1.64 1.92 3hcdA1 LEU 58 HD13 0.15 -0.03 -0.11 -0.04 0.93 0.90 3hcdA1 LEU 58 HD23 0.28 -0.04 -0.07 -0.04 0.89 1.02 3hcdA1 ARG 59 H -0.14 0.66 -0.17 -0.55 8.46 8.25 3hcdA1 ARG 59 HA -0.13 0.02 0.47 -0.75 4.34 3.95 3hcdA1 ARG 59 HB2 -0.22 0.15 0.17 -0.04 1.90 1.96 3hcdA1 ARG 59 HB3 -0.23 -0.05 -0.10 -0.04 1.80 1.38 3hcdA1 ARG 59 HG2 -0.06 -0.02 0.03 -0.04 1.67 1.57 3hcdA1 ARG 59 HG3 -0.04 0.03 0.02 -0.04 1.67 1.64 3hcdA1 ARG 59 HD2 -0.05 -0.03 -0.04 -0.04 3.22 3.06 3hcdA1 ARG 59 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 3hcdA1 CYS 60 H -0.67 0.60 -0.11 -0.55 8.50 7.77 3hcdA1 CYS 60 HA -0.68 0.01 0.35 -0.75 4.58 3.51 3hcdA1 CYS 60 HB2 -1.16 0.11 0.08 -0.04 2.97 1.97 3hcdA1 CYS 60 HB3 -2.61 -0.06 -0.12 -0.04 2.97 0.14 3hcdA1 LEU 61 H -0.44 0.48 -0.22 -0.55 8.37 7.64 3hcdA1 LEU 61 HA -0.33 0.02 0.37 -0.75 4.35 3.66 3hcdA1 LEU 61 HB2 -0.06 0.12 0.09 -0.04 1.64 1.75 3hcdA1 LEU 61 HB3 0.10 -0.08 -0.07 -0.04 1.64 1.56 3hcdA1 LEU 61 HG -0.18 -0.01 -0.02 -0.04 1.64 1.39 3hcdA1 LEU 61 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.78 3hcdA1 LEU 61 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.88 3hcdA1 ALA 62 H -0.13 0.60 -0.14 -0.55 8.40 8.17 3hcdA1 ALA 62 HA 0.06 -0.00 0.34 -0.75 4.34 3.99 3hcdA1 ALA 62 HB3 -0.02 0.00 0.03 -0.04 1.41 1.37 3hcdA1 GLN 63 H -0.18 0.72 -0.03 -0.55 8.47 8.44 3hcdA1 GLN 63 HA -0.09 0.04 0.39 -0.75 4.36 3.95 3hcdA1 GLN 63 HB2 -0.22 0.08 0.08 -0.04 2.15 2.06 3hcdA1 GLN 63 HB3 -0.11 -0.06 -0.04 -0.04 2.02 1.78 3hcdA1 GLN 63 HG2 -0.07 -0.03 0.01 -0.04 2.40 2.27 3hcdA1 GLN 63 HG3 -0.12 0.04 0.07 -0.04 2.39 2.34 3hcdA1 GLN 63 HE21 -0.08 -0.06 -0.07 -0.04 6.97 6.72 3hcdA1 GLN 63 HE22 -0.07 0.02 -0.04 -0.04 7.69 7.56 3hcdA1 THR 64 H -0.33 0.42 -0.42 -0.55 8.28 7.40 3hcdA1 THR 64 HA -0.54 0.01 0.36 -0.75 4.39 3.47 3hcdA1 THR 64 HB -0.66 0.08 0.12 -0.04 4.32 3.81 3hcdA1 THR 64 HG23 -1.47 -0.02 -0.13 -0.04 1.22 -0.45 3hcdA1 PHE 65 H -0.35 0.56 -0.02 -0.55 8.34 7.98 3hcdA1 PHE 65 HA -0.45 0.02 0.51 -0.75 4.62 3.95 3hcdA1 PHE 65 HB2 -0.22 0.06 0.07 -0.04 3.15 3.02 3hcdA1 PHE 65 HB3 -0.73 0.03 -0.01 -0.04 3.06 2.31 3hcdA1 PHE 65 HD2 -0.26 0.12 -0.08 -0.04 7.28 7.02 3hcdA1 PHE 65 HE2 0.04 -0.03 -0.12 -0.04 7.38 7.23 3hcdA1 PHE 65 HZ -0.08 -0.03 -0.10 -0.04 7.32 7.07 3hcdA1 ALA 66 H -0.09 0.43 -0.42 -0.55 8.40 7.77 3hcdA1 ALA 66 HA 0.05 0.04 0.29 -0.75 4.34 3.97 3hcdA1 ALA 66 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 3hcdA1 THR 67 H -0.16 0.33 -0.49 -0.55 8.28 7.41 3hcdA1 THR 67 HA -0.01 0.04 0.52 -0.75 4.39 4.18 3hcdA1 THR 67 HB 0.05 -0.06 0.07 -0.04 4.32 4.34 3hcdA1 THR 67 HG23 -0.10 0.05 0.11 -0.04 1.22 1.23 3hcdA1 GLY 68 H -0.09 0.44 -0.26 -0.55 8.43 7.98 3hcdA1 GLY 68 HA2 0.03 0.11 0.26 -0.51 4.01 3.91 3hcdA1 GLY 68 HA3 0.03 0.08 0.42 -0.51 4.01 4.04 3hcdA1 GLU 69 H -0.06 0.06 -0.28 -0.55 8.60 7.77 3hcdA1 GLU 69 HA 0.09 0.19 0.72 -0.75 4.29 4.54 3hcdA1 GLU 69 HB2 0.23 -0.02 -0.02 -0.04 2.09 2.23 3hcdA1 GLU 69 HB3 0.29 -0.01 0.04 -0.04 1.99 2.27 3hcdA1 GLU 69 HG2 0.15 -0.02 -0.01 -0.04 2.34 2.42 3hcdA1 GLU 69 HG3 0.11 0.10 -0.25 -0.04 2.34 2.26 3hcdA1 VAL 70 H -0.15 0.08 -0.13 -0.55 8.24 7.49 3hcdA1 VAL 70 HA -0.10 0.21 0.91 -0.75 4.13 4.40 3hcdA1 VAL 70 HB -0.31 -0.01 0.09 -0.04 2.12 1.85 3hcdA1 VAL 70 HG13 0.17 -0.00 -0.15 -0.04 0.97 0.95 3hcdA1 VAL 70 HG23 -0.88 -0.01 -0.16 -0.04 0.95 -0.14 3hcdA1 SER 71 H 0.20 0.38 0.06 -0.55 8.46 8.55 3hcdA1 SER 71 HA -0.40 0.19 0.66 -0.75 4.49 4.18 3hcdA1 SER 71 HB2 -0.10 -0.00 0.08 -0.04 3.95 3.89 3hcdA1 SER 71 HB3 0.00 0.07 -0.22 -0.04 3.93 3.74 3hcdA1 GLY 72 H -0.54 0.53 0.27 -0.55 8.43 8.15 3hcdA1 GLY 72 HA2 0.02 0.04 0.40 -0.51 4.01 3.95 3hcdA1 GLY 72 HA3 0.21 0.04 0.50 -0.51 4.01 4.25 3hcdA1 ARG 73 H 0.16 0.06 0.26 -0.55 8.46 8.39 3hcdA1 ARG 73 HA 0.05 0.17 1.08 -0.75 4.34 4.88 3hcdA1 ARG 73 HB2 0.04 0.01 0.04 -0.04 1.90 1.96 3hcdA1 ARG 73 HB3 0.07 0.02 0.12 -0.04 1.80 1.98 3hcdA1 ARG 73 HG2 0.05 -0.04 0.04 -0.04 1.67 1.68 3hcdA1 ARG 73 HG3 0.02 0.02 0.09 -0.04 1.67 1.76 3hcdA1 ARG 73 HD2 0.02 -0.00 0.00 -0.04 3.22 3.20 3hcdA1 ARG 73 HD3 0.03 0.00 0.01 -0.04 3.22 3.22 3hcdA1 THR 74 H 0.21 0.02 0.28 -0.55 8.28 8.25 3hcdA1 THR 74 HA 0.13 0.46 1.26 -0.75 4.39 5.48 3hcdA1 THR 74 HB 0.04 0.08 0.12 -0.04 4.32 4.52 3hcdA1 THR 74 HG23 0.06 -0.01 -0.08 -0.04 1.22 1.15 3hcdA1 LEU 75 H -0.02 0.63 0.41 -0.55 8.37 8.85 3hcdA1 LEU 75 HA -0.23 0.23 0.93 -0.75 4.35 4.52 3hcdA1 LEU 75 HB2 -1.14 0.04 -0.33 -0.04 1.64 0.16 3hcdA1 LEU 75 HB3 -0.25 0.02 -0.08 -0.04 1.64 1.29 3hcdA1 LEU 75 HG -0.37 0.05 -0.24 -0.04 1.64 1.04 3hcdA1 LEU 75 HD13 -0.55 0.00 -0.24 -0.04 0.93 0.10 3hcdA1 LEU 75 HD23 -0.15 -0.02 -0.49 -0.04 0.89 0.19 3hcdA1 ILE 76 H -0.11 0.52 0.37 -0.55 8.25 8.47 3hcdA1 ILE 76 HA -0.06 0.23 1.16 -0.75 4.18 4.75 3hcdA1 ILE 76 HB -0.04 -0.01 0.13 -0.04 1.89 1.93 3hcdA1 ILE 76 HG12 -0.03 0.02 -0.10 -0.04 1.49 1.35 3hcdA1 ILE 76 HG13 -0.03 -0.06 -0.21 -0.04 1.21 0.86 3hcdA1 ILE 76 HG23 -0.04 -0.02 -0.24 -0.04 0.93 0.59 3hcdA1 ILE 76 HD13 -0.01 0.03 -0.08 -0.04 0.88 0.77 3hcdA1 ASP 77 H -0.06 0.88 0.37 -0.55 8.40 9.04 3hcdA1 ASP 77 HA -0.09 0.26 0.98 -0.75 4.63 5.03 3hcdA1 ASP 77 HB2 -0.11 0.02 -0.01 -0.04 2.71 2.58 3hcdA1 ASP 77 HB3 -0.09 -0.08 0.26 -0.04 2.70 2.74 3hcdA1 ILE 78 H -0.07 0.71 0.34 -0.55 8.25 8.67 3hcdA1 ILE 78 HA -0.05 0.04 0.45 -0.75 4.18 3.85 3hcdA1 ILE 78 HB -0.07 -0.04 0.16 -0.04 1.89 1.90 3hcdA1 ILE 78 HG12 -0.05 0.15 -0.02 -0.04 1.49 1.53 3hcdA1 ILE 78 HG13 -0.04 0.00 -0.06 -0.04 1.21 1.06 3hcdA1 ILE 78 HG23 -0.07 -0.02 -0.19 -0.04 0.93 0.61 3hcdA1 ILE 78 HD13 -0.04 0.01 -0.20 -0.04 0.88 0.61 3hcdA1 GLY 79 H -0.06 0.14 0.07 -0.55 8.43 8.04 3hcdA1 GLY 79 HA2 -0.07 -0.11 0.34 -0.51 4.01 3.65 3hcdA1 GLY 79 HA3 -0.07 0.01 0.37 -0.51 4.01 3.81 3hcdA1 SER 80 H -0.06 0.84 0.29 -0.55 8.46 8.97 3hcdA1 SER 80 HA -0.10 0.03 0.21 -0.75 4.49 3.88 3hcdA1 SER 80 HB2 -0.06 0.06 0.09 -0.04 3.95 4.00 3hcdA1 SER 80 HB3 -0.10 0.08 0.02 -0.04 3.93 3.88 3hcdA1 GLY 81 H -0.07 -0.05 -0.22 -0.55 8.43 7.55 3hcdA1 GLY 81 HA2 -0.07 -0.12 0.26 -0.51 4.01 3.58 3hcdA1 GLY 81 HA3 -0.03 0.14 0.50 -0.51 4.01 4.10 3hcdA1 PRO 82 HA 0.10 0.18 0.51 -0.51 4.44 4.72 3hcdA1 PRO 82 HB2 0.12 0.02 0.13 -0.04 2.28 2.51 3hcdA1 PRO 82 HB3 0.15 -0.01 0.08 -0.04 2.02 2.19 3hcdA1 PRO 82 HG2 0.35 0.05 0.02 -0.04 2.03 2.41 3hcdA1 PRO 82 HG3 0.31 -0.06 0.06 -0.04 2.03 2.29 3hcdA1 PRO 82 HD2 0.22 0.20 0.07 -0.04 3.68 4.12 3hcdA1 PRO 82 HD3 0.09 0.02 0.19 -0.04 3.65 3.91 3hcdA1 THR 83 H -0.04 0.53 -0.49 -0.55 8.28 7.72 3hcdA1 THR 83 HA -0.04 0.18 1.03 -0.75 4.39 4.81 3hcdA1 THR 83 HB -0.45 -0.18 -0.00 -0.04 4.32 3.65 3hcdA1 THR 83 HG23 0.05 0.01 -0.23 -0.04 1.22 1.01 3hcdA1 VAL 84 H -1.91 0.07 0.14 -0.55 8.24 5.99 3hcdA1 VAL 84 HA -0.58 0.30 0.84 -0.75 4.13 3.93 3hcdA1 VAL 84 HB -0.77 0.05 -0.02 -0.04 2.12 1.34 3hcdA1 VAL 84 HG13 -0.78 0.04 -0.23 -0.04 0.97 -0.04 3hcdA1 VAL 84 HG23 -2.19 -0.00 -0.08 -0.04 0.95 -1.36 3hcdA1 TYR 85 H -1.21 0.08 0.06 -0.55 8.29 6.67 3hcdA1 TYR 85 HA -0.40 0.05 0.19 -0.75 4.56 3.64 3hcdA1 TYR 85 HB2 -0.14 0.05 0.03 -0.04 3.06 2.95 3hcdA1 TYR 85 HB3 -0.91 -0.01 0.11 -0.04 2.98 2.13 3hcdA1 TYR 85 HD2 -0.45 -0.04 -0.20 -0.04 7.15 6.42 3hcdA1 TYR 85 HE2 0.02 0.04 -0.14 -0.04 6.85 6.72 3hcdA1 GLN 86 H -1.27 0.09 -0.53 -0.55 8.47 6.21 3hcdA1 GLN 86 HA -0.43 0.08 0.30 -0.75 4.36 3.57 3hcdA1 GLN 86 HB2 -0.33 0.02 -0.03 -0.04 2.15 1.78 3hcdA1 GLN 86 HB3 -0.92 -0.03 -0.07 -0.04 2.02 0.96 3hcdA1 GLN 86 HG2 -0.36 0.08 -0.33 -0.04 2.40 1.75 3hcdA1 GLN 86 HG3 -0.29 -0.00 -0.19 -0.04 2.39 1.87 3hcdA1 GLN 86 HE21 -0.26 0.26 0.02 -0.04 6.97 6.95 3hcdA1 GLN 86 HE22 -0.23 -0.09 -0.08 -0.04 7.69 7.26 3hcdA1 LEU 87 H -0.34 0.64 -0.42 -0.55 8.37 7.70 3hcdA1 LEU 87 HA -0.12 0.20 0.89 -0.75 4.35 4.56 3hcdA1 LEU 87 HB2 -0.18 0.09 -0.03 -0.04 1.64 1.47 3hcdA1 LEU 87 HB3 -0.11 0.02 0.00 -0.04 1.64 1.51 3hcdA1 LEU 87 HG -0.23 -0.12 -0.33 -0.04 1.64 0.92 3hcdA1 LEU 87 HD13 -0.12 0.01 -0.12 -0.04 0.93 0.66 3hcdA1 LEU 87 HD23 -0.12 0.05 -0.20 -0.04 0.89 0.58 3hcdA1 LEU 88 H -0.13 0.33 -0.12 -0.55 8.37 7.90 3hcdA1 LEU 88 HA -0.01 0.07 0.22 -0.75 4.35 3.88 3hcdA1 LEU 88 HB2 0.03 0.11 0.07 -0.04 1.64 1.81 3hcdA1 LEU 88 HB3 0.07 0.01 -0.09 -0.04 1.64 1.58 3hcdA1 LEU 88 HG -0.13 -0.00 -0.09 -0.04 1.64 1.38 3hcdA1 LEU 88 HD13 0.13 0.01 -0.21 -0.04 0.93 0.82 3hcdA1 LEU 88 HD23 0.08 -0.00 -0.12 -0.04 0.89 0.81 3hcdA1 SER 89 H -0.02 0.11 -0.28 -0.55 8.46 7.72 3hcdA1 SER 89 HA -0.01 0.16 0.60 -0.75 4.49 4.49 3hcdA1 SER 89 HB2 0.14 -0.01 -0.18 -0.04 3.95 3.86 3hcdA1 SER 89 HB3 0.10 0.10 -0.10 -0.04 3.93 3.99 3hcdA1 ALA 90 H -0.20 -0.01 -0.41 -0.55 8.40 7.23 3hcdA1 ALA 90 HA -1.79 0.11 0.25 -0.75 4.34 2.17 3hcdA1 ALA 90 HB3 -0.18 0.02 0.00 -0.04 1.41 1.21 3hcdA1 CYS 91 H -0.11 0.41 -0.34 -0.55 8.50 7.92 3hcdA1 CYS 91 HA 0.00 0.07 0.07 -0.75 4.58 3.97 3hcdA1 CYS 91 HB2 0.01 0.09 -0.08 -0.04 2.97 2.95 3hcdA1 CYS 91 HB3 -0.01 -0.03 -0.01 -0.04 2.97 2.88 3hcdA1 SER 92 H -0.07 0.22 -0.52 -0.55 8.46 7.55 3hcdA1 SER 92 HA -0.10 0.12 0.47 -0.75 4.49 4.22 3hcdA1 SER 92 HB2 -0.19 -0.04 0.11 -0.04 3.95 3.79 3hcdA1 SER 92 HB3 -0.08 -0.08 0.00 -0.04 3.93 3.73 3hcdA1 HIS 93 H 0.01 0.47 -0.38 -0.55 8.41 7.96 3hcdA1 HIS 93 HA -0.21 0.16 0.93 -0.75 4.63 4.76 3hcdA1 HIS 93 HB2 -0.18 0.07 0.03 -0.04 3.26 3.14 3hcdA1 HIS 93 HB3 -0.42 -0.05 0.17 -0.04 3.20 2.86 3hcdA1 HIS 93 HD2 -0.32 0.13 -0.11 -0.04 6.97 6.62 3hcdA1 HIS 93 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.63 3hcdA1 PHE 94 H 0.08 0.31 -0.13 -0.55 8.34 8.04 3hcdA1 PHE 94 HA 0.01 0.18 0.64 -0.75 4.62 4.70 3hcdA1 PHE 94 HB2 -0.02 -0.03 -0.20 -0.04 3.15 2.85 3hcdA1 PHE 94 HB3 0.01 0.01 -0.38 -0.04 3.06 2.66 3hcdA1 PHE 94 HD2 -0.01 -0.02 -0.49 -0.04 7.28 6.72 3hcdA1 PHE 94 HE2 0.18 0.00 -0.34 -0.04 7.38 7.18 3hcdA1 PHE 94 HZ 0.16 -0.01 -0.46 -0.04 7.32 6.97 3hcdA1 GLU 95 H 0.07 0.19 0.22 -0.55 8.60 8.53 3hcdA1 GLU 95 HA 0.03 0.17 0.59 -0.75 4.29 4.32 3hcdA1 GLU 95 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 3hcdA1 GLU 95 HB3 -0.00 -0.02 0.07 -0.04 1.99 2.00 3hcdA1 GLU 95 HG2 0.03 0.03 0.27 -0.04 2.34 2.64 3hcdA1 GLU 95 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 3hcdA1 ASP 96 H 0.11 0.51 0.15 -0.55 8.40 8.62 3hcdA1 ASP 96 HA 0.04 0.28 1.09 -0.75 4.63 5.28 3hcdA1 ASP 96 HB2 0.04 -0.02 0.02 -0.04 2.71 2.71 3hcdA1 ASP 96 HB3 0.06 -0.07 0.22 -0.04 2.70 2.87 3hcdA1 ILE 97 H 0.02 0.66 0.35 -0.55 8.25 8.74 3hcdA1 ILE 97 HA -0.01 0.30 1.21 -0.75 4.18 4.92 3hcdA1 ILE 97 HB 0.01 0.05 -0.15 -0.04 1.89 1.76 3hcdA1 ILE 97 HG12 -0.01 -0.06 -0.24 -0.04 1.49 1.14 3hcdA1 ILE 97 HG13 0.05 0.06 -0.54 -0.04 1.21 0.75 3hcdA1 ILE 97 HG23 -0.04 -0.05 -0.31 -0.04 0.93 0.49 3hcdA1 ILE 97 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 3hcdA1 THR 98 H -0.03 0.67 0.46 -0.55 8.28 8.83 3hcdA1 THR 98 HA -0.01 0.20 1.11 -0.75 4.39 4.94 3hcdA1 THR 98 HB -0.02 -0.08 0.18 -0.04 4.32 4.36 3hcdA1 THR 98 HG23 -0.01 0.00 -0.12 -0.04 1.22 1.04 3hcdA1 MET 99 H -0.01 0.69 0.45 -0.55 8.47 9.06 3hcdA1 MET 99 HA -0.05 0.15 1.07 -0.75 4.52 4.93 3hcdA1 MET 99 HB2 -0.01 0.02 0.12 -0.04 2.15 2.25 3hcdA1 MET 99 HB3 -0.04 -0.04 0.11 -0.04 2.03 2.01 3hcdA1 MET 99 HG2 -0.07 -0.01 -0.07 -0.04 2.63 2.44 3hcdA1 MET 99 HG3 -0.02 0.05 -0.20 -0.04 2.56 2.35 3hcdA1 MET 99 HE3 -0.15 -0.03 -0.04 -0.04 2.10 1.84 3hcdA1 THR 100 H -0.05 0.23 0.33 -0.55 8.28 8.25 3hcdA1 THR 100 HA -0.02 0.36 1.00 -0.75 4.39 4.97 3hcdA1 THR 100 HB -0.03 0.08 -0.06 -0.04 4.32 4.27 3hcdA1 THR 100 HG23 -0.03 0.01 -0.38 -0.04 1.22 0.78 3hcdA1 ASP 101 H -0.03 0.73 0.34 -0.55 8.40 8.89 3hcdA1 ASP 101 HA -0.04 -0.05 0.30 -0.75 4.63 4.09 3hcdA1 ASP 101 HB2 -0.04 0.15 0.01 -0.04 2.71 2.79 3hcdA1 ASP 101 HB3 -0.03 0.10 -0.04 -0.04 2.70 2.69 3hcdA1 PHE 102 H 0.03 0.07 0.22 -0.55 8.34 8.10 3hcdA1 PHE 102 HA -0.08 0.28 0.63 -0.75 4.62 4.69 3hcdA1 PHE 102 HB2 -0.17 0.00 0.19 -0.04 3.15 3.13 3hcdA1 PHE 102 HB3 -0.24 -0.07 0.19 -0.04 3.06 2.90 3hcdA1 PHE 102 HD2 -0.10 0.09 0.08 -0.04 7.28 7.31 3hcdA1 PHE 102 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 3hcdA1 PHE 102 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 3hcdA1 LEU 103 H -0.03 -0.03 0.04 -0.55 8.37 7.81 3hcdA1 LEU 103 HA -0.17 0.22 0.73 -0.75 4.35 4.38 3hcdA1 LEU 103 HB2 -0.02 -0.11 0.07 -0.04 1.64 1.55 3hcdA1 LEU 103 HB3 0.03 -0.07 0.06 -0.04 1.64 1.62 3hcdA1 LEU 103 HG 0.06 -0.07 0.03 -0.04 1.64 1.62 3hcdA1 LEU 103 HD13 0.05 0.04 0.06 -0.04 0.93 1.04 3hcdA1 LEU 103 HD23 0.14 0.04 -0.06 -0.04 0.89 0.97 3hcdA1 GLU 104 H -0.07 0.23 0.20 -0.55 8.60 8.41 3hcdA1 GLU 104 HA -0.03 0.17 0.57 -0.75 4.29 4.24 3hcdA1 GLU 104 HB2 -0.04 0.10 0.14 -0.04 2.09 2.24 3hcdA1 GLU 104 HB3 -0.02 -0.02 0.18 -0.04 1.99 2.09 3hcdA1 GLU 104 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.33 3hcdA1 GLU 104 HG3 0.01 -0.04 -0.31 -0.04 2.34 1.95 3hcdA1 VAL 105 H 0.03 0.15 -0.01 -0.55 8.24 7.86 3hcdA1 VAL 105 HA 0.06 0.10 0.26 -0.75 4.13 3.79 3hcdA1 VAL 105 HB 0.12 0.01 0.02 -0.04 2.12 2.23 3hcdA1 VAL 105 HG13 0.07 0.03 0.07 -0.04 0.97 1.09 3hcdA1 VAL 105 HG23 0.14 0.02 0.03 -0.04 0.95 1.10 3hcdA1 ASN 106 H 0.05 0.07 -0.64 -0.55 8.53 7.47 3hcdA1 ASN 106 HA 0.11 0.09 0.46 -0.75 4.76 4.67 3hcdA1 ASN 106 HB2 -0.00 0.03 -0.00 -0.04 2.88 2.87 3hcdA1 ASN 106 HB3 0.02 0.10 -0.33 -0.04 2.79 2.54 3hcdA1 ASN 106 HD21 -0.38 0.07 -0.03 -0.04 7.03 6.65 3hcdA1 ASN 106 HD22 -0.19 -0.08 0.02 -0.04 7.74 7.45 3hcdA1 ARG 107 H 0.01 0.35 -0.09 -0.55 8.46 8.18 3hcdA1 ARG 107 HA 0.03 0.04 0.35 -0.75 4.34 4.00 3hcdA1 ARG 107 HB2 0.01 0.06 0.13 -0.04 1.90 2.05 3hcdA1 ARG 107 HB3 0.01 0.05 -0.02 -0.04 1.80 1.80 3hcdA1 ARG 107 HG2 -0.01 -0.07 -0.18 -0.04 1.67 1.38 3hcdA1 ARG 107 HG3 -0.02 0.12 -0.03 -0.04 1.67 1.70 3hcdA1 ARG 107 HD2 -0.01 0.15 -0.31 -0.04 3.22 3.01 3hcdA1 ARG 107 HD3 -0.03 0.06 -0.40 -0.04 3.22 2.81 3hcdA1 GLN 108 H 0.05 0.61 -0.26 -0.55 8.47 8.32 3hcdA1 GLN 108 HA 0.06 0.06 0.41 -0.75 4.36 4.13 3hcdA1 GLN 108 HB2 0.06 0.04 0.01 -0.04 2.15 2.22 3hcdA1 GLN 108 HB3 0.06 -0.00 -0.04 -0.04 2.02 1.99 3hcdA1 GLN 108 HG2 0.04 0.02 -0.02 -0.04 2.40 2.39 3hcdA1 GLN 108 HG3 0.03 0.04 -0.06 -0.04 2.39 2.36 3hcdA1 GLN 108 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.91 3hcdA1 GLN 108 HE22 0.02 0.03 -0.04 -0.04 7.69 7.66 3hcdA1 GLU 109 H 0.09 0.28 -0.39 -0.55 8.60 8.04 3hcdA1 GLU 109 HA 0.13 0.05 0.43 -0.75 4.29 4.15 3hcdA1 GLU 109 HB2 0.12 0.05 0.15 -0.04 2.09 2.36 3hcdA1 GLU 109 HB3 0.12 0.05 0.18 -0.04 1.99 2.31 3hcdA1 GLU 109 HG2 0.12 -0.09 -0.00 -0.04 2.34 2.33 3hcdA1 GLU 109 HG3 0.17 0.03 -0.10 -0.04 2.34 2.40 3hcdA1 LEU 110 H 0.11 0.65 -0.10 -0.55 8.37 8.48 3hcdA1 LEU 110 HA 0.20 0.00 0.45 -0.75 4.35 4.25 3hcdA1 LEU 110 HB2 0.08 0.12 0.12 -0.04 1.64 1.92 3hcdA1 LEU 110 HB3 0.10 -0.02 -0.11 -0.04 1.64 1.58 3hcdA1 LEU 110 HG 0.05 0.14 -0.05 -0.04 1.64 1.73 3hcdA1 LEU 110 HD13 -0.00 -0.02 -0.13 -0.04 0.93 0.74 3hcdA1 LEU 110 HD23 0.00 -0.01 -0.26 -0.04 0.89 0.58 3hcdA1 GLY 111 H 0.10 0.68 -0.08 -0.55 8.43 8.58 3hcdA1 GLY 111 HA2 0.10 0.02 0.37 -0.51 4.01 4.00 3hcdA1 GLY 111 HA3 0.08 0.09 0.28 -0.51 4.01 3.95 3hcdA1 ARG 112 H 0.15 0.42 -0.45 -0.55 8.46 8.02 3hcdA1 ARG 112 HA 0.10 -0.00 0.30 -0.75 4.34 3.98 3hcdA1 ARG 112 HB2 0.18 0.15 0.05 -0.04 1.90 2.24 3hcdA1 ARG 112 HB3 0.16 -0.06 -0.24 -0.04 1.80 1.62 3hcdA1 ARG 112 HG2 0.08 -0.05 -0.04 -0.04 1.67 1.62 3hcdA1 ARG 112 HG3 0.10 0.14 0.01 -0.04 1.67 1.87 3hcdA1 ARG 112 HD2 0.11 0.03 -0.24 -0.04 3.22 3.08 3hcdA1 ARG 112 HD3 0.08 -0.02 -0.04 -0.04 3.22 3.19 3hcdA1 TRP 113 H 0.38 0.45 -0.29 -0.55 7.97 7.96 3hcdA1 TRP 113 HA 0.15 0.10 0.76 -0.75 4.62 4.88 3hcdA1 TRP 113 HB2 0.29 -0.08 0.10 -0.04 3.23 3.50 3hcdA1 TRP 113 HB3 0.20 0.09 0.11 -0.04 3.23 3.60 3hcdA1 TRP 113 HD1 0.31 0.25 0.10 -0.04 7.22 7.83 3hcdA1 TRP 113 HE1 0.36 -0.19 0.04 -0.04 10.20 10.37 3hcdA1 TRP 113 HE3 0.07 0.10 -0.27 -0.04 7.59 7.45 3hcdA1 TRP 113 HZ2 0.21 -0.10 -0.05 -0.04 7.44 7.46 3hcdA1 TRP 113 HZ3 0.00 0.07 -0.15 -0.04 7.13 7.01 3hcdA1 TRP 113 HH2 0.05 0.01 -0.04 -0.04 7.19 7.18 3hcdA1 LEU 114 H 0.33 0.63 0.07 -0.55 8.37 8.85 3hcdA1 LEU 114 HA -0.06 0.01 0.41 -0.75 4.35 3.96 3hcdA1 LEU 114 HB2 0.12 0.00 0.09 -0.04 1.64 1.81 3hcdA1 LEU 114 HB3 0.07 0.09 0.01 -0.04 1.64 1.76 3hcdA1 LEU 114 HG 0.33 0.01 -0.08 -0.04 1.64 1.86 3hcdA1 LEU 114 HD13 0.10 0.01 -0.14 -0.04 0.93 0.87 3hcdA1 LEU 114 HD23 0.36 0.01 -0.05 -0.04 0.89 1.16 3hcdA1 GLN 115 H 0.03 0.50 -0.23 -0.55 8.47 8.23 3hcdA1 GLN 115 HA -0.05 0.18 0.57 -0.75 4.36 4.30 3hcdA1 GLN 115 HB2 0.01 -0.04 0.02 -0.04 2.15 2.10 3hcdA1 GLN 115 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.04 3hcdA1 GLN 115 HG2 0.04 0.15 0.07 -0.04 2.40 2.61 3hcdA1 GLN 115 HG3 0.02 -0.08 -0.00 -0.04 2.39 2.29 3hcdA1 GLN 115 HE21 0.01 0.09 -0.07 -0.04 6.97 6.96 3hcdA1 GLN 115 HE22 0.03 -0.06 -0.05 -0.04 7.69 7.57 3hcdA1 GLU 116 H -0.17 0.33 -0.75 -0.55 8.60 7.46 3hcdA1 GLU 116 HA -0.14 0.02 0.32 -0.75 4.29 3.73 3hcdA1 GLU 116 HB2 -0.08 0.10 0.08 -0.04 2.09 2.15 3hcdA1 GLU 116 HB3 -0.09 -0.11 0.17 -0.04 1.99 1.91 3hcdA1 GLU 116 HG2 -0.33 0.05 -0.04 -0.04 2.34 1.98 3hcdA1 GLU 116 HG3 -0.18 0.08 -0.41 -0.04 2.34 1.79 3hcdA1 GLU 117 H 0.01 0.07 -0.38 -0.55 8.60 7.76 3hcdA1 GLU 117 HA 0.01 0.05 0.32 -0.75 4.29 3.92 3hcdA1 GLU 117 HB2 0.06 -0.03 0.05 -0.04 2.09 2.13 3hcdA1 GLU 117 HB3 0.04 0.00 0.14 -0.04 1.99 2.13 3hcdA1 GLU 117 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 3hcdA1 GLU 117 HG3 0.02 -0.01 -0.13 -0.04 2.34 2.18 3hcdA1 PRO 118 HA 0.04 0.06 0.67 -0.51 4.44 4.70 3hcdA1 PRO 118 HB2 0.03 0.00 0.03 -0.04 2.28 2.31 3hcdA1 PRO 118 HB3 0.03 -0.00 0.10 -0.04 2.02 2.11 3hcdA1 PRO 118 HG2 0.02 0.01 0.08 -0.04 2.03 2.11 3hcdA1 PRO 118 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 3hcdA1 PRO 118 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 3hcdA1 PRO 118 HD3 0.02 0.16 0.18 -0.04 3.65 3.97 3hcdA1 GLY 119 H 0.05 0.13 0.15 -0.55 8.43 8.22 3hcdA1 GLY 119 HA2 0.06 -0.02 0.30 -0.51 4.01 3.84 3hcdA1 GLY 119 HA3 0.07 0.08 0.50 -0.51 4.01 4.15 3hcdA1 ALA 120 H 0.11 0.20 -0.32 -0.55 8.40 7.84 3hcdA1 ALA 120 HA 0.24 0.02 0.27 -0.75 4.34 4.11 3hcdA1 ALA 120 HB3 0.27 0.08 -0.11 -0.04 1.41 1.62 3hcdA1 PHE 121 H 0.38 0.13 0.11 -0.55 8.34 8.41 3hcdA1 PHE 121 HA -0.07 0.08 0.58 -0.75 4.62 4.47 3hcdA1 PHE 121 HB2 -0.06 0.04 0.09 -0.04 3.15 3.18 3hcdA1 PHE 121 HB3 -0.21 -0.02 0.05 -0.04 3.06 2.84 3hcdA1 PHE 121 HD2 -1.47 -0.04 -0.16 -0.04 7.28 5.57 3hcdA1 PHE 121 HE2 -0.96 -0.01 -0.10 -0.04 7.38 6.27 3hcdA1 PHE 121 HZ -0.31 0.14 -0.23 -0.04 7.32 6.87 3hcdA1 ASN 122 H -0.94 0.18 0.11 -0.55 8.53 7.33 3hcdA1 ASN 122 HA -0.01 0.14 0.78 -0.75 4.76 4.92 3hcdA1 ASN 122 HB2 -0.20 0.12 0.09 -0.04 2.88 2.85 3hcdA1 ASN 122 HB3 -0.48 0.04 0.23 -0.04 2.79 2.53 3hcdA1 ASN 122 HD21 -0.14 -0.02 0.01 -0.04 7.03 6.83 3hcdA1 ASN 122 HD22 -0.17 0.07 0.04 -0.04 7.74 7.65 3hcdA1 TRP 123 H 0.34 0.35 0.13 -0.55 7.97 8.24 3hcdA1 TRP 123 HA 0.13 0.20 0.69 -0.75 4.62 4.89 3hcdA1 TRP 123 HB2 0.01 0.11 0.05 -0.04 3.23 3.36 3hcdA1 TRP 123 HB3 -0.03 -0.09 0.10 -0.04 3.23 3.17 3hcdA1 TRP 123 HD1 -1.30 0.16 -0.03 -0.04 7.22 6.01 3hcdA1 TRP 123 HE1 -0.26 0.17 -0.00 -0.04 10.20 10.06 3hcdA1 TRP 123 HE3 -0.25 -0.07 0.09 -0.04 7.59 7.32 3hcdA1 TRP 123 HZ2 -0.46 0.30 0.12 -0.04 7.44 7.37 3hcdA1 TRP 123 HZ3 -1.21 0.08 0.03 -0.04 7.13 5.98 3hcdA1 TRP 123 HH2 -1.24 0.08 -0.03 -0.04 7.19 5.96 3hcdA1 SER 124 H 0.04 0.15 -0.27 -0.55 8.46 7.83 3hcdA1 SER 124 HA -0.08 0.04 0.18 -0.75 4.49 3.88 3hcdA1 SER 124 HB2 -1.60 0.01 0.03 -0.04 3.95 2.35 3hcdA1 SER 124 HB3 -0.34 0.06 0.08 -0.04 3.93 3.69 3hcdA1 MET 125 H -0.11 0.18 -0.23 -0.55 8.47 7.76 3hcdA1 MET 125 HA -0.13 0.04 0.47 -0.75 4.52 4.15 3hcdA1 MET 125 HB2 -0.09 0.07 0.08 -0.04 2.15 2.17 3hcdA1 MET 125 HB3 -0.29 0.05 -0.06 -0.04 2.03 1.70 3hcdA1 MET 125 HG2 -0.14 0.09 0.07 -0.04 2.63 2.61 3hcdA1 MET 125 HG3 -0.13 -0.03 0.06 -0.04 2.56 2.41 3hcdA1 MET 125 HE3 -0.09 0.01 -0.01 -0.04 2.10 1.97 3hcdA1 TYR 126 H 0.40 0.32 -0.13 -0.55 8.29 8.33 3hcdA1 TYR 126 HA 0.12 0.08 0.47 -0.75 4.56 4.48 3hcdA1 TYR 126 HB2 0.36 0.06 0.16 -0.04 3.06 3.61 3hcdA1 TYR 126 HB3 0.18 -0.02 0.03 -0.04 2.98 3.14 3hcdA1 TYR 126 HD2 0.23 -0.02 0.03 -0.04 7.15 7.36 3hcdA1 TYR 126 HE2 0.08 0.11 0.04 -0.04 6.85 7.04 3hcdA1 SER 127 H 0.27 0.42 -0.10 -0.55 8.46 8.50 3hcdA1 SER 127 HA 0.23 0.04 0.35 -0.75 4.49 4.36 3hcdA1 SER 127 HB2 0.26 0.07 0.10 -0.04 3.95 4.34 3hcdA1 SER 127 HB3 0.45 0.02 0.02 -0.04 3.93 4.37 3hcdA1 GLN 128 H -0.01 0.70 -0.08 -0.55 8.47 8.53 3hcdA1 GLN 128 HA 0.17 -0.04 0.41 -0.75 4.36 4.14 3hcdA1 GLN 128 HB2 -0.04 0.10 0.14 -0.04 2.15 2.31 3hcdA1 GLN 128 HB3 -0.05 -0.01 0.02 -0.04 2.02 1.94 3hcdA1 GLN 128 HG2 -0.47 -0.09 0.04 -0.04 2.40 1.84 3hcdA1 GLN 128 HG3 -0.82 0.10 0.08 -0.04 2.39 1.71 3hcdA1 GLN 128 HE21 -0.48 -0.00 -0.09 -0.04 6.97 6.36 3hcdA1 GLN 128 HE22 -1.68 -0.05 -0.06 -0.04 7.69 5.86 3hcdA1 HIS 129 H 0.19 0.51 -0.19 -0.55 8.41 8.37 3hcdA1 HIS 129 HA 0.00 0.03 0.46 -0.75 4.63 4.37 3hcdA1 HIS 129 HB2 -0.06 0.08 0.14 -0.04 3.26 3.39 3hcdA1 HIS 129 HB3 -0.02 -0.01 -0.03 -0.04 3.20 3.09 3hcdA1 HIS 129 HD2 -0.10 0.03 0.01 -0.04 6.97 6.88 3hcdA1 HIS 129 HE1 -0.04 0.13 -0.11 -0.04 7.75 7.69 3hcdA1 ALA 130 H 0.16 0.71 -0.05 -0.55 8.40 8.67 3hcdA1 ALA 130 HA 0.08 0.02 0.43 -0.75 4.34 4.12 3hcdA1 ALA 130 HB3 0.11 0.02 0.01 -0.04 1.41 1.51 3hcdA1 CYS 131 H 0.11 0.53 -0.25 -0.55 8.50 8.35 3hcdA1 CYS 131 HA 0.06 -0.01 0.37 -0.75 4.58 4.25 3hcdA1 CYS 131 HB2 0.12 0.08 0.11 -0.04 2.97 3.24 3hcdA1 CYS 131 HB3 0.08 0.15 -0.04 -0.04 2.97 3.13 3hcdA1 LEU 132 H 0.00 0.56 -0.07 -0.55 8.37 8.32 3hcdA1 LEU 132 HA -0.02 -0.03 0.44 -0.75 4.35 3.98 3hcdA1 LEU 132 HB2 -0.16 0.16 0.22 -0.04 1.64 1.83 3hcdA1 LEU 132 HB3 -0.13 0.08 0.09 -0.04 1.64 1.64 3hcdA1 LEU 132 HG -0.13 0.00 -0.02 -0.04 1.64 1.45 3hcdA1 LEU 132 HD13 -0.06 -0.01 0.02 -0.04 0.93 0.83 3hcdA1 LEU 132 HD23 -0.50 -0.02 -0.06 -0.04 0.89 0.28 3hcdA1 ILE 133 H 0.01 0.67 -0.11 -0.55 8.25 8.27 3hcdA1 ILE 133 HA -0.00 0.01 0.38 -0.75 4.18 3.81 3hcdA1 ILE 133 HB 0.02 0.06 0.10 -0.04 1.89 2.04 3hcdA1 ILE 133 HG12 0.02 -0.04 -0.02 -0.04 1.49 1.41 3hcdA1 ILE 133 HG13 0.03 0.01 0.02 -0.04 1.21 1.24 3hcdA1 ILE 133 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.70 3hcdA1 ILE 133 HD13 0.06 -0.04 -0.20 -0.04 0.88 0.66 3hcdA1 GLU 134 H 0.02 0.61 -0.07 -0.55 8.60 8.62 3hcdA1 GLU 134 HA 0.02 0.06 0.39 -0.75 4.29 4.00 3hcdA1 GLU 134 HB2 0.03 -0.01 0.12 -0.04 2.09 2.19 3hcdA1 GLU 134 HB3 0.03 -0.04 0.03 -0.04 1.99 1.97 3hcdA1 GLU 134 HG2 0.04 0.02 0.02 -0.04 2.34 2.37 3hcdA1 GLU 134 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 3hcdA1 GLY 135 H 0.01 0.37 -0.44 -0.55 8.43 7.82 3hcdA1 GLY 135 HA2 0.01 0.01 0.30 -0.51 4.01 3.81 3hcdA1 GLY 135 HA3 0.01 0.09 0.24 -0.51 4.01 3.84 3hcdA1 LYS 136 H 0.01 0.10 -0.23 -0.55 8.42 7.74 3hcdA1 LYS 136 HA 0.00 0.27 0.85 -0.75 4.32 4.69 3hcdA1 LYS 136 HB2 0.01 -0.10 -0.00 -0.04 1.87 1.74 3hcdA1 LYS 136 HB3 -0.00 -0.01 0.12 -0.04 1.79 1.85 3hcdA1 LYS 136 HG2 0.00 0.02 -0.03 -0.04 1.46 1.41 3hcdA1 LYS 136 HG3 0.01 0.20 -0.25 -0.04 1.46 1.38 3hcdA1 LYS 136 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.54 3hcdA1 LYS 136 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.57 3hcdA1 LYS 136 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 3hcdA1 LYS 136 HE3 0.03 0.08 -0.02 -0.04 2.99 3.04 3hcdA1 GLY 137 H 0.01 0.13 -0.23 -0.55 8.43 7.80 3hcdA1 GLY 137 HA2 0.01 0.01 0.22 -0.51 4.01 3.74 3hcdA1 GLY 137 HA3 0.01 0.08 0.36 -0.51 4.01 3.95 3hcdA1 GLU 138 H 0.02 -0.02 -0.43 -0.55 8.60 7.63 3hcdA1 GLU 138 HA 0.00 0.08 0.48 -0.75 4.29 4.11 3hcdA1 GLU 138 HB2 0.01 0.09 -0.03 -0.04 2.09 2.12 3hcdA1 GLU 138 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.92 3hcdA1 GLU 138 HG2 0.04 0.14 -0.24 -0.04 2.34 2.24 3hcdA1 GLU 138 HG3 0.00 -0.09 0.03 -0.04 2.34 2.24 3hcdA1 CYS 139 H -0.02 0.11 0.16 -0.55 8.50 8.21 3hcdA1 CYS 139 HA 0.05 0.20 0.64 -0.75 4.58 4.72 3hcdA1 CYS 139 HB2 -0.16 -0.05 0.13 -0.04 2.97 2.84 3hcdA1 CYS 139 HB3 -0.06 0.15 0.10 -0.04 2.97 3.12 3hcdA1 TRP 140 H 0.10 0.19 0.13 -0.55 7.97 7.84 3hcdA1 TRP 140 HA 0.06 0.19 0.19 -0.75 4.62 4.31 3hcdA1 TRP 140 HB2 0.12 -0.05 -0.11 -0.04 3.23 3.14 3hcdA1 TRP 140 HB3 0.07 0.10 -0.13 -0.04 3.23 3.23 3hcdA1 TRP 140 HD1 0.04 0.06 0.08 -0.04 7.22 7.36 3hcdA1 TRP 140 HE1 0.04 0.06 0.01 -0.04 10.20 10.26 3hcdA1 TRP 140 HE3 0.15 -0.04 -0.27 -0.04 7.59 7.40 3hcdA1 TRP 140 HZ2 0.04 0.05 -0.01 -0.04 7.44 7.47 3hcdA1 TRP 140 HZ3 0.13 0.04 -0.04 -0.04 7.13 7.21 3hcdA1 TRP 140 HH2 0.06 0.06 -0.01 -0.04 7.19 7.25 3hcdA1 GLN 141 H -0.93 0.09 -0.13 -0.55 8.47 6.95 3hcdA1 GLN 141 HA -0.35 0.10 0.52 -0.75 4.36 3.87 3hcdA1 GLN 141 HB2 -0.44 -0.00 0.00 -0.04 2.15 1.67 3hcdA1 GLN 141 HB3 -0.35 0.09 -0.01 -0.04 2.02 1.72 3hcdA1 GLN 141 HG2 -0.59 0.08 0.01 -0.04 2.40 1.87 3hcdA1 GLN 141 HG3 -1.57 -0.01 0.02 -0.04 2.39 0.79 3hcdA1 GLN 141 HE21 -0.39 0.02 0.01 -0.04 6.97 6.57 3hcdA1 GLN 141 HE22 -0.53 0.05 0.00 -0.04 7.69 7.18 3hcdA1 ASP 142 H -0.13 0.15 -0.33 -0.55 8.40 7.55 3hcdA1 ASP 142 HA -0.06 0.12 0.47 -0.75 4.63 4.40 3hcdA1 ASP 142 HB2 -0.03 0.08 0.07 -0.04 2.71 2.79 3hcdA1 ASP 142 HB3 -0.03 0.08 -0.03 -0.04 2.70 2.68 3hcdA1 LYS 143 H 0.06 0.24 -0.26 -0.55 8.42 7.91 3hcdA1 LYS 143 HA 0.06 0.12 0.36 -0.75 4.32 4.10 3hcdA1 LYS 143 HB2 0.11 0.03 0.00 -0.04 1.87 1.98 3hcdA1 LYS 143 HB3 0.21 0.05 0.14 -0.04 1.79 2.15 3hcdA1 LYS 143 HG2 0.17 -0.04 -0.03 -0.04 1.46 1.51 3hcdA1 LYS 143 HG3 0.17 -0.05 -0.25 -0.04 1.46 1.29 3hcdA1 LYS 143 HD2 0.06 0.27 0.05 -0.04 1.69 2.03 3hcdA1 LYS 143 HD3 0.06 -0.03 0.02 -0.04 1.68 1.69 3hcdA1 LYS 143 HE2 0.08 -0.06 -0.12 -0.04 2.99 2.85 3hcdA1 LYS 143 HE3 0.08 -0.10 -0.19 -0.04 2.99 2.74 3hcdA1 GLU 144 H 0.20 0.49 -0.10 -0.55 8.60 8.64 3hcdA1 GLU 144 HA 0.37 0.01 0.33 -0.75 4.29 4.24 3hcdA1 GLU 144 HB2 0.17 0.06 0.11 -0.04 2.09 2.39 3hcdA1 GLU 144 HB3 0.26 0.02 0.01 -0.04 1.99 2.24 3hcdA1 GLU 144 HG2 0.56 -0.07 -0.02 -0.04 2.34 2.77 3hcdA1 GLU 144 HG3 0.59 0.27 0.06 -0.04 2.34 3.22 3hcdA1 ARG 145 H 0.02 0.46 -0.22 -0.55 8.46 8.17 3hcdA1 ARG 145 HA -0.05 0.03 0.41 -0.75 4.34 3.98 3hcdA1 ARG 145 HB2 -0.06 0.02 0.14 -0.04 1.90 1.96 3hcdA1 ARG 145 HB3 -0.03 0.05 0.17 -0.04 1.80 1.94 3hcdA1 ARG 145 HG2 -0.04 0.03 -0.14 -0.04 1.67 1.49 3hcdA1 ARG 145 HG3 -0.05 -0.00 0.04 -0.04 1.67 1.62 3hcdA1 ARG 145 HD2 -0.05 -0.00 -0.03 -0.04 3.22 3.10 3hcdA1 ARG 145 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.09 3hcdA1 GLN 146 H 0.02 0.56 -0.25 -0.55 8.47 8.26 3hcdA1 GLN 146 HA 0.00 0.04 0.47 -0.75 4.36 4.11 3hcdA1 GLN 146 HB2 -0.00 0.01 0.08 -0.04 2.15 2.20 3hcdA1 GLN 146 HB3 0.02 0.03 0.03 -0.04 2.02 2.07 3hcdA1 GLN 146 HG2 -0.00 0.06 -0.13 -0.04 2.40 2.28 3hcdA1 GLN 146 HG3 -0.02 -0.04 0.01 -0.04 2.39 2.30 3hcdA1 GLN 146 HE21 -0.07 0.01 -0.02 -0.04 6.97 6.84 3hcdA1 GLN 146 HE22 -0.04 0.00 -0.04 -0.04 7.69 7.56 3hcdA1 LEU 147 H 0.10 0.49 -0.12 -0.55 8.37 8.29 3hcdA1 LEU 147 HA 0.06 0.07 0.47 -0.75 4.35 4.20 3hcdA1 LEU 147 HB2 0.12 -0.00 0.01 -0.04 1.64 1.73 3hcdA1 LEU 147 HB3 0.32 0.03 0.12 -0.04 1.64 2.07 3hcdA1 LEU 147 HG 0.26 0.04 -0.31 -0.04 1.64 1.59 3hcdA1 LEU 147 HD13 0.01 0.01 -0.09 -0.04 0.93 0.81 3hcdA1 LEU 147 HD23 0.00 -0.05 -0.15 -0.04 0.89 0.66 3hcdA1 ARG 148 H 0.08 0.66 -0.00 -0.55 8.46 8.64 3hcdA1 ARG 148 HA 0.08 -0.04 0.41 -0.75 4.34 4.04 3hcdA1 ARG 148 HB2 -0.09 0.04 0.13 -0.04 1.90 1.94 3hcdA1 ARG 148 HB3 -0.10 0.08 0.07 -0.04 1.80 1.81 3hcdA1 ARG 148 HG2 -0.42 -0.10 0.08 -0.04 1.67 1.19 3hcdA1 ARG 148 HG3 -0.33 0.05 0.06 -0.04 1.67 1.41 3hcdA1 ARG 148 HD2 -0.32 -0.12 -0.07 -0.04 3.22 2.66 3hcdA1 ARG 148 HD3 -0.30 0.19 0.06 -0.04 3.22 3.13 3hcdA1 ALA 149 H 0.00 0.39 -0.29 -0.55 8.40 7.96 3hcdA1 ALA 149 HA -0.01 0.02 0.41 -0.75 4.34 4.01 3hcdA1 ALA 149 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 3hcdA1 ARG 150 H 0.03 0.32 -0.31 -0.55 8.46 7.95 3hcdA1 ARG 150 HA 0.02 0.16 0.49 -0.75 4.34 4.25 3hcdA1 ARG 150 HB2 0.03 -0.03 0.14 -0.04 1.90 2.00 3hcdA1 ARG 150 HB3 0.03 -0.01 0.08 -0.04 1.80 1.85 3hcdA1 ARG 150 HG2 0.01 -0.08 -0.00 -0.04 1.67 1.56 3hcdA1 ARG 150 HG3 0.01 0.19 0.11 -0.04 1.67 1.94 3hcdA1 ARG 150 HD2 -0.00 0.15 0.05 -0.04 3.22 3.38 3hcdA1 ARG 150 HD3 0.02 0.22 0.17 -0.04 3.22 3.59 3hcdA1 VAL 151 H 0.04 0.38 -0.24 -0.55 8.24 7.87 3hcdA1 VAL 151 HA 0.02 0.13 0.77 -0.75 4.13 4.30 3hcdA1 VAL 151 HB 0.07 0.10 0.15 -0.04 2.12 2.40 3hcdA1 VAL 151 HG13 0.04 -0.05 -0.17 -0.04 0.97 0.75 3hcdA1 VAL 151 HG23 0.06 0.03 -0.06 -0.04 0.95 0.93 3hcdA1 LYS 152 H 0.02 0.35 0.38 -0.55 8.42 8.61 3hcdA1 LYS 152 HA 0.01 0.14 0.48 -0.75 4.32 4.20 3hcdA1 LYS 152 HB2 0.01 -0.05 0.09 -0.04 1.87 1.88 3hcdA1 LYS 152 HB3 0.01 -0.06 0.09 -0.04 1.79 1.79 3hcdA1 LYS 152 HG2 0.02 0.05 0.26 -0.04 1.46 1.75 3hcdA1 LYS 152 HG3 0.02 -0.08 0.11 -0.04 1.46 1.46 3hcdA1 LYS 152 HD2 0.01 -0.11 0.05 -0.04 1.69 1.60 3hcdA1 LYS 152 HD3 0.01 0.12 -0.21 -0.04 1.68 1.55 3hcdA1 LYS 152 HE2 0.02 0.38 0.32 -0.04 2.99 3.67 3hcdA1 LYS 152 HE3 0.01 -0.17 0.08 -0.04 2.99 2.88 3hcdA1 ARG 153 H 0.01 0.27 0.16 -0.55 8.46 8.34 3hcdA1 ARG 153 HA 0.01 0.14 0.72 -0.75 4.34 4.46 3hcdA1 ARG 153 HB2 0.00 -0.03 -0.04 -0.04 1.90 1.79 3hcdA1 ARG 153 HB3 0.01 0.13 -0.23 -0.04 1.80 1.66 3hcdA1 ARG 153 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 3hcdA1 ARG 153 HG3 -0.00 -0.05 -0.14 -0.04 1.67 1.43 3hcdA1 ARG 153 HD2 -0.00 -0.04 -0.27 -0.04 3.22 2.87 3hcdA1 ARG 153 HD3 0.00 -0.03 -0.20 -0.04 3.22 2.95 3hcdA1 VAL 154 H 0.01 0.23 0.11 -0.55 8.24 8.04 3hcdA1 VAL 154 HA -0.00 0.23 0.96 -0.75 4.13 4.56 3hcdA1 VAL 154 HB 0.02 -0.01 0.16 -0.04 2.12 2.24 3hcdA1 VAL 154 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.72 3hcdA1 VAL 154 HG23 0.04 0.00 -0.15 -0.04 0.95 0.80 3hcdA1 LEU 155 H -0.01 0.82 0.35 -0.55 8.37 8.98 3hcdA1 LEU 155 HA -0.01 0.17 0.78 -0.75 4.35 4.54 3hcdA1 LEU 155 HB2 -0.02 -0.03 0.04 -0.04 1.64 1.60 3hcdA1 LEU 155 HB3 -0.01 0.12 0.10 -0.04 1.64 1.81 3hcdA1 LEU 155 HG -0.01 0.00 -0.15 -0.04 1.64 1.44 3hcdA1 LEU 155 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 3hcdA1 LEU 155 HD23 -0.01 0.01 -0.22 -0.04 0.89 0.63 3hcdA1 PRO 156 HA -0.05 0.33 0.77 -0.51 4.44 4.99 3hcdA1 PRO 156 HB2 -0.06 0.03 0.01 -0.04 2.28 2.22 3hcdA1 PRO 156 HB3 -0.07 -0.02 0.13 -0.04 2.02 2.02 3hcdA1 PRO 156 HG2 -0.03 0.07 0.12 -0.04 2.03 2.16 3hcdA1 PRO 156 HG3 -0.04 0.01 0.10 -0.04 2.03 2.07 3hcdA1 PRO 156 HD2 -0.02 0.09 0.31 -0.04 3.68 4.02 3hcdA1 PRO 156 HD3 -0.03 0.13 0.19 -0.04 3.65 3.90 3hcdA1 ILE 157 H -0.01 0.33 0.14 -0.55 8.25 8.17 3hcdA1 ILE 157 HA 0.01 0.38 0.66 -0.75 4.18 4.47 3hcdA1 ILE 157 HB -0.01 0.14 -0.44 -0.04 1.89 1.54 3hcdA1 ILE 157 HG12 -0.02 -0.12 -0.25 -0.04 1.49 1.06 3hcdA1 ILE 157 HG13 -0.01 0.14 -0.35 -0.04 1.21 0.95 3hcdA1 ILE 157 HG23 -0.01 -0.08 -0.30 -0.04 0.93 0.49 3hcdA1 ILE 157 HD13 -0.03 -0.02 -0.18 -0.04 0.88 0.61 3hcdA1 ASP 158 H 0.02 0.61 0.13 -0.55 8.40 8.61 3hcdA1 ASP 158 HA 0.07 0.04 0.68 -0.75 4.63 4.67 3hcdA1 ASP 158 HB2 0.25 0.10 -0.07 -0.04 2.71 2.95 3hcdA1 ASP 158 HB3 0.08 0.08 0.15 -0.04 2.70 2.96 3hcdA1 VAL 159 H -0.21 0.14 0.05 -0.55 8.24 7.68 3hcdA1 VAL 159 HA -0.05 0.17 0.34 -0.75 4.13 3.83 3hcdA1 VAL 159 HB -0.12 0.10 0.08 -0.04 2.12 2.13 3hcdA1 VAL 159 HG13 -0.11 -0.01 -0.08 -0.04 0.97 0.73 3hcdA1 VAL 159 HG23 -0.43 -0.01 -0.11 -0.04 0.95 0.36 3hcdA1 HIS 160 H -0.18 -0.05 -0.40 -0.55 8.41 7.23 3hcdA1 HIS 160 HA 0.17 0.12 0.49 -0.75 4.63 4.65 3hcdA1 HIS 160 HB2 -0.01 -0.02 -0.02 -0.04 3.26 3.17 3hcdA1 HIS 160 HB3 0.03 0.02 0.02 -0.04 3.20 3.22 3hcdA1 HIS 160 HD2 -0.15 -0.02 0.02 -0.04 6.97 6.78 3hcdA1 HIS 160 HE1 0.01 -0.02 -0.17 -0.04 7.75 7.52 3hcdA1 GLN 161 H -0.01 0.13 -0.26 -0.55 8.47 7.78 3hcdA1 GLN 161 HA -0.14 0.10 0.56 -0.75 4.36 4.13 3hcdA1 GLN 161 HB2 -0.05 0.15 -0.08 -0.04 2.15 2.13 3hcdA1 GLN 161 HB3 -0.07 -0.04 -0.16 -0.04 2.02 1.71 3hcdA1 GLN 161 HG2 0.03 -0.11 -0.02 -0.04 2.40 2.26 3hcdA1 GLN 161 HG3 0.01 0.03 -0.04 -0.04 2.39 2.35 3hcdA1 GLN 161 HE21 0.02 0.00 -0.05 -0.04 6.97 6.89 3hcdA1 GLN 161 HE22 0.05 -0.03 -0.06 -0.04 7.69 7.61 3hcdA1 PRO 162 HA -0.48 0.11 0.40 -0.51 4.44 3.95 3hcdA1 PRO 162 HB2 -0.07 0.01 -0.07 -0.04 2.28 2.10 3hcdA1 PRO 162 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 3hcdA1 PRO 162 HG2 -0.07 -0.00 0.05 -0.04 2.03 1.97 3hcdA1 PRO 162 HG3 -0.12 0.06 0.07 -0.04 2.03 2.00 3hcdA1 PRO 162 HD2 -0.12 0.04 0.15 -0.04 3.68 3.71 3hcdA1 PRO 162 HD3 -0.20 0.20 0.25 -0.04 3.65 3.86 3hcdA1 GLN 163 H -0.11 0.02 -0.54 -0.55 8.47 7.30 3hcdA1 GLN 163 HA -0.03 0.28 0.61 -0.75 4.36 4.46 3hcdA1 GLN 163 HB2 -0.03 -0.11 0.05 -0.04 2.15 2.02 3hcdA1 GLN 163 HB3 -0.02 0.09 0.07 -0.04 2.02 2.12 3hcdA1 GLN 163 HG2 -0.02 0.15 0.03 -0.04 2.40 2.52 3hcdA1 GLN 163 HG3 -0.03 -0.08 -0.30 -0.04 2.39 1.95 3hcdA1 GLN 163 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 3hcdA1 GLN 163 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 3hcdA1 PRO 164 HA -0.03 0.24 0.32 -0.51 4.44 4.46 3hcdA1 PRO 164 HB2 -0.01 -0.01 -0.09 -0.04 2.28 2.12 3hcdA1 PRO 164 HB3 -0.02 -0.14 -0.18 -0.04 2.02 1.63 3hcdA1 PRO 164 HG2 0.02 0.02 -0.24 -0.04 2.03 1.78 3hcdA1 PRO 164 HG3 0.02 0.20 -0.08 -0.04 2.03 2.12 3hcdA1 PRO 164 HD2 -0.01 0.09 0.02 -0.04 3.68 3.75 3hcdA1 PRO 164 HD3 -0.02 0.33 -0.42 -0.04 3.65 3.49 3hcdA1 LEU 165 H -0.01 0.15 -0.27 -0.55 8.37 7.70 3hcdA1 LEU 165 HA -0.01 0.17 0.60 -0.75 4.35 4.36 3hcdA1 LEU 165 HB2 -0.01 0.07 -0.04 -0.04 1.64 1.62 3hcdA1 LEU 165 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.51 3hcdA1 LEU 165 HG -0.01 -0.06 -0.10 -0.04 1.64 1.43 3hcdA1 LEU 165 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.79 3hcdA1 LEU 165 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.73 3hcdA1 GLY 166 H -0.02 0.15 -0.29 -0.55 8.43 7.73 3hcdA1 GLY 166 HA2 -0.01 0.05 0.21 -0.51 4.01 3.75 3hcdA1 GLY 166 HA3 -0.01 0.13 0.80 -0.51 4.01 4.42 3hcdA1 ALA 167 H -0.01 0.08 0.08 -0.55 8.40 8.01 3hcdA1 ALA 167 HA -0.01 0.17 0.55 -0.75 4.34 4.30 3hcdA1 ALA 167 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 3hcdA1 GLY 168 H -0.01 0.06 -0.03 -0.55 8.43 7.91 3hcdA1 GLY 168 HA2 -0.00 0.27 0.76 -0.51 4.01 4.53 3hcdA1 GLY 168 HA3 -0.00 -0.02 0.30 -0.51 4.01 3.77 3hcdA1 SER 169 H -0.00 0.25 -0.34 -0.55 8.46 7.82 3hcdA1 SER 169 HA -0.01 0.13 0.46 -0.75 4.49 4.32 3hcdA1 SER 169 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.87 3hcdA1 SER 169 HB3 -0.01 0.05 -0.21 -0.04 3.93 3.72 3hcdA1 PRO 170 HA 0.00 0.09 0.38 -0.51 4.44 4.40 3hcdA1 PRO 170 HB2 -0.00 0.01 -0.07 -0.04 2.28 2.18 3hcdA1 PRO 170 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 3hcdA1 PRO 170 HG2 -0.00 0.01 0.05 -0.04 2.03 2.05 3hcdA1 PRO 170 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 3hcdA1 PRO 170 HD2 -0.01 0.08 0.16 -0.04 3.68 3.87 3hcdA1 PRO 170 HD3 -0.00 0.19 0.25 -0.04 3.65 4.05 3hcdA1 ALA 171 H -0.00 -0.07 -0.84 -0.55 8.40 6.94 3hcdA1 ALA 171 HA 0.00 0.14 0.40 -0.75 4.34 4.12 3hcdA1 ALA 171 HB3 -0.01 -0.01 -0.10 -0.04 1.41 1.26 3hcdA1 PRO 172 HA 0.01 0.04 0.35 -0.51 4.44 4.33 3hcdA1 PRO 172 HB2 0.02 -0.05 0.03 -0.04 2.28 2.24 3hcdA1 PRO 172 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 3hcdA1 PRO 172 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 3hcdA1 PRO 172 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 3hcdA1 PRO 172 HD2 0.01 0.01 0.10 -0.04 3.68 3.76 3hcdA1 PRO 172 HD3 0.01 0.23 0.25 -0.04 3.65 4.10 3hcdA1 LEU 173 H 0.01 0.17 0.22 -0.55 8.37 8.22 3hcdA1 LEU 173 HA 0.01 0.06 0.78 -0.75 4.35 4.45 3hcdA1 LEU 173 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 3hcdA1 LEU 173 HB3 0.00 0.04 0.08 -0.04 1.64 1.72 3hcdA1 LEU 173 HG 0.00 0.32 -0.27 -0.04 1.64 1.65 3hcdA1 LEU 173 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 3hcdA1 LEU 173 HD23 -0.00 0.04 -0.04 -0.04 0.89 0.85 3hcdA1 PRO 174 HA 0.01 0.08 0.45 -0.51 4.44 4.47 3hcdA1 PRO 174 HB2 0.01 0.06 -0.17 -0.04 2.28 2.14 3hcdA1 PRO 174 HB3 0.00 0.06 -0.03 -0.04 2.02 2.02 3hcdA1 PRO 174 HG2 0.02 0.01 0.08 -0.04 2.03 2.09 3hcdA1 PRO 174 HG3 0.01 0.00 0.09 -0.04 2.03 2.09 3hcdA1 PRO 174 HD2 0.01 0.06 0.43 -0.04 3.68 4.15 3hcdA1 PRO 174 HD3 0.01 0.05 0.12 -0.04 3.65 3.79 3hcdA1 ALA 175 H 0.01 0.47 0.29 -0.55 8.40 8.62 3hcdA1 ALA 175 HA 0.03 0.06 0.40 -0.75 4.34 4.07 3hcdA1 ALA 175 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 3hcdA1 ASP 176 H 0.08 0.29 0.28 -0.55 8.40 8.50 3hcdA1 ASP 176 HA 0.10 0.13 0.73 -0.75 4.63 4.84 3hcdA1 ASP 176 HB2 0.34 0.22 0.29 -0.04 2.71 3.51 3hcdA1 ASP 176 HB3 0.33 0.10 0.16 -0.04 2.70 3.25 3hcdA1 ALA 177 H -0.03 0.21 0.15 -0.55 8.40 8.17 3hcdA1 ALA 177 HA 0.07 0.15 0.68 -0.75 4.34 4.49 3hcdA1 ALA 177 HB3 -0.13 0.03 -0.06 -0.04 1.41 1.21 3hcdA1 LEU 178 H 0.02 0.85 0.47 -0.55 8.37 9.17 3hcdA1 LEU 178 HA -0.07 0.21 1.07 -0.75 4.35 4.81 3hcdA1 LEU 178 HB2 0.01 -0.08 0.10 -0.04 1.64 1.63 3hcdA1 LEU 178 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.55 3hcdA1 LEU 178 HG 0.03 0.01 -0.28 -0.04 1.64 1.35 3hcdA1 LEU 178 HD13 0.04 0.00 -0.15 -0.04 0.93 0.77 3hcdA1 LEU 178 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.78 3hcdA1 VAL 179 H -0.08 0.62 0.36 -0.55 8.24 8.60 3hcdA1 VAL 179 HA -0.05 0.24 0.91 -0.75 4.13 4.48 3hcdA1 VAL 179 HB -0.09 -0.05 0.05 -0.04 2.12 1.99 3hcdA1 VAL 179 HG13 -0.08 0.02 -0.09 -0.04 0.97 0.78 3hcdA1 VAL 179 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.74 3hcdA1 SER 180 H -0.08 0.68 0.35 -0.55 8.46 8.86 3hcdA1 SER 180 HA -0.09 0.19 0.64 -0.75 4.49 4.48 3hcdA1 SER 180 HB2 -0.07 0.04 -0.04 -0.04 3.95 3.84 3hcdA1 SER 180 HB3 -0.07 -0.05 0.06 -0.04 3.93 3.82 3hcdA1 ALA 181 H -0.07 0.40 0.10 -0.55 8.40 8.28 3hcdA1 ALA 181 HA -0.27 0.26 1.12 -0.75 4.34 4.70 3hcdA1 ALA 181 HB3 -0.05 0.02 -0.06 -0.04 1.41 1.28 3hcdA1 PHE 182 H -0.49 0.60 0.22 -0.55 8.34 8.12 3hcdA1 PHE 182 HA 0.03 -0.14 0.34 -0.75 4.62 4.09 3hcdA1 PHE 182 HB2 0.11 0.23 -0.11 -0.04 3.15 3.33 3hcdA1 PHE 182 HB3 0.02 -0.01 0.12 -0.04 3.06 3.15 3hcdA1 PHE 182 HD2 0.11 -0.02 -0.18 -0.04 7.28 7.15 3hcdA1 PHE 182 HE2 0.10 0.02 -0.22 -0.04 7.38 7.24 3hcdA1 PHE 182 HZ 0.03 0.04 -0.12 -0.04 7.32 7.22 3hcdA1 CYS 183 H 0.03 0.02 -0.32 -0.55 8.50 7.69 3hcdA1 CYS 183 HA 0.04 0.28 0.83 -0.75 4.58 4.97 3hcdA1 CYS 183 HB2 -0.03 0.28 -0.02 -0.04 2.97 3.16 3hcdA1 CYS 183 HB3 -0.04 -0.13 0.03 -0.04 2.97 2.79 3hcdA1 LEU 184 H -0.01 0.16 0.02 -0.55 8.37 7.99 3hcdA1 LEU 184 HA -0.06 0.09 0.23 -0.75 4.35 3.86 3hcdA1 LEU 184 HB2 -0.12 -0.09 0.09 -0.04 1.64 1.48 3hcdA1 LEU 184 HB3 -0.50 0.10 -0.01 -0.04 1.64 1.19 3hcdA1 LEU 184 HG -0.12 -0.05 0.02 -0.04 1.64 1.44 3hcdA1 LEU 184 HD13 -0.41 0.04 -0.09 -0.04 0.93 0.43 3hcdA1 LEU 184 HD23 -0.16 0.01 -0.12 -0.04 0.89 0.57 3hcdA1 GLU 185 H 0.42 0.08 -0.10 -0.55 8.60 8.45 3hcdA1 GLU 185 HA 0.45 0.06 0.32 -0.75 4.29 4.36 3hcdA1 GLU 185 HB2 0.15 0.23 0.11 -0.04 2.09 2.54 3hcdA1 GLU 185 HB3 0.40 -0.05 0.07 -0.04 1.99 2.37 3hcdA1 GLU 185 HG2 0.23 0.13 -0.39 -0.04 2.34 2.27 3hcdA1 GLU 185 HG3 0.22 0.09 -0.03 -0.04 2.34 2.57 3hcdA1 ALA 186 H 0.21 0.21 -0.83 -0.55 8.40 7.45 3hcdA1 ALA 186 HA 0.30 0.14 0.65 -0.75 4.34 4.67 3hcdA1 ALA 186 HB3 0.34 0.01 -0.03 -0.04 1.41 1.69 3hcdA1 VAL 187 H 0.15 0.49 -0.00 -0.55 8.24 8.33 3hcdA1 VAL 187 HA 0.24 0.22 0.99 -0.75 4.13 4.83 3hcdA1 VAL 187 HB -0.05 -0.08 0.15 -0.04 2.12 2.10 3hcdA1 VAL 187 HG13 -0.26 0.01 -0.08 -0.04 0.97 0.60 3hcdA1 VAL 187 HG23 -0.12 -0.00 -0.11 -0.04 0.95 0.67 3hcdA1 SER 188 H 0.21 0.25 -0.14 -0.55 8.46 8.22 3hcdA1 SER 188 HA 0.22 0.19 0.80 -0.75 4.49 4.95 3hcdA1 SER 188 HB2 0.27 -0.00 -0.02 -0.04 3.95 4.16 3hcdA1 SER 188 HB3 0.21 -0.13 -0.13 -0.04 3.93 3.83 3hcdA1 PRO 189 HA 0.08 0.14 0.31 -0.51 4.44 4.46 3hcdA1 PRO 189 HB2 0.03 -0.00 -0.02 -0.04 2.28 2.25 3hcdA1 PRO 189 HB3 0.03 0.07 0.08 -0.04 2.02 2.16 3hcdA1 PRO 189 HG2 0.03 -0.10 0.07 -0.04 2.03 1.99 3hcdA1 PRO 189 HG3 -0.02 0.07 0.07 -0.04 2.03 2.12 3hcdA1 PRO 189 HD2 0.08 0.04 0.25 -0.04 3.68 4.00 3hcdA1 PRO 189 HD3 0.02 0.28 0.17 -0.04 3.65 4.08 3hcdA1 ASP 190 H 0.09 0.14 -0.21 -0.55 8.40 7.87 3hcdA1 ASP 190 HA 0.05 0.23 0.48 -0.75 4.63 4.64 3hcdA1 ASP 190 HB2 0.03 -0.09 0.15 -0.04 2.71 2.76 3hcdA1 ASP 190 HB3 0.04 0.26 -0.17 -0.04 2.70 2.79 3hcdA1 LEU 191 H 0.03 0.24 0.12 -0.55 8.37 8.21 3hcdA1 LEU 191 HA 0.02 0.10 0.27 -0.75 4.35 3.98 3hcdA1 LEU 191 HB2 -0.00 0.05 0.17 -0.04 1.64 1.82 3hcdA1 LEU 191 HB3 0.02 0.03 0.04 -0.04 1.64 1.70 3hcdA1 LEU 191 HG -0.07 0.04 0.04 -0.04 1.64 1.61 3hcdA1 LEU 191 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.86 3hcdA1 LEU 191 HD23 -0.10 -0.01 -0.01 -0.04 0.89 0.73 3hcdA1 ALA 192 H 0.05 0.12 -0.10 -0.55 8.40 7.92 3hcdA1 ALA 192 HA 0.06 0.11 0.32 -0.75 4.34 4.07 3hcdA1 ALA 192 HB3 0.03 0.03 0.02 -0.04 1.41 1.46 3hcdA1 SER 193 H 0.08 0.09 -0.29 -0.55 8.46 7.79 3hcdA1 SER 193 HA 0.07 0.11 0.49 -0.75 4.49 4.41 3hcdA1 SER 193 HB2 0.14 0.01 -0.01 -0.04 3.95 4.04 3hcdA1 SER 193 HB3 0.09 0.08 0.08 -0.04 3.93 4.14 3hcdA1 PHE 194 H 0.23 0.44 -0.18 -0.55 8.34 8.28 3hcdA1 PHE 194 HA 0.04 -0.01 0.30 -0.75 4.62 4.20 3hcdA1 PHE 194 HB2 0.05 0.01 -0.03 -0.04 3.15 3.14 3hcdA1 PHE 194 HB3 0.02 0.22 0.15 -0.04 3.06 3.40 3hcdA1 PHE 194 HD2 0.03 0.05 -0.29 -0.04 7.28 7.02 3hcdA1 PHE 194 HE2 0.04 -0.08 -0.08 -0.04 7.38 7.22 3hcdA1 PHE 194 HZ 0.05 0.01 -0.10 -0.04 7.32 7.23 3hcdA1 GLN 195 H 0.19 0.48 -0.20 -0.55 8.47 8.39 3hcdA1 GLN 195 HA 0.06 0.02 0.31 -0.75 4.36 4.00 3hcdA1 GLN 195 HB2 0.11 -0.06 0.05 -0.04 2.15 2.21 3hcdA1 GLN 195 HB3 0.05 0.15 0.14 -0.04 2.02 2.32 3hcdA1 GLN 195 HG2 0.02 -0.03 -0.05 -0.04 2.40 2.31 3hcdA1 GLN 195 HG3 -0.01 0.03 -0.26 -0.04 2.39 2.11 3hcdA1 GLN 195 HE21 0.04 0.28 0.08 -0.04 6.97 7.33 3hcdA1 GLN 195 HE22 -0.00 -0.05 0.03 -0.04 7.69 7.63 3hcdA1 ARG 196 H -0.02 0.33 -0.20 -0.55 8.46 8.01 3hcdA1 ARG 196 HA -0.20 0.07 0.41 -0.75 4.34 3.87 3hcdA1 ARG 196 HB2 -0.03 -0.00 0.16 -0.04 1.90 1.99 3hcdA1 ARG 196 HB3 -0.23 0.04 -0.01 -0.04 1.80 1.55 3hcdA1 ARG 196 HG2 -0.05 0.01 0.01 -0.04 1.67 1.60 3hcdA1 ARG 196 HG3 -0.01 0.07 0.04 -0.04 1.67 1.73 3hcdA1 ARG 196 HD2 0.06 0.03 -0.01 -0.04 3.22 3.27 3hcdA1 ARG 196 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 3hcdA1 ALA 197 H -0.10 0.64 -0.06 -0.55 8.40 8.33 3hcdA1 ALA 197 HA -0.07 0.28 0.51 -0.75 4.34 4.31 3hcdA1 ALA 197 HB3 -0.12 -0.03 0.00 -0.04 1.41 1.22 3hcdA1 LEU 198 H -0.25 0.48 -0.27 -0.55 8.37 7.78 3hcdA1 LEU 198 HA -0.15 -0.05 0.42 -0.75 4.35 3.82 3hcdA1 LEU 198 HB2 -0.35 -0.07 0.04 -0.04 1.64 1.22 3hcdA1 LEU 198 HB3 -0.12 0.19 0.10 -0.04 1.64 1.77 3hcdA1 LEU 198 HG 0.07 0.08 -0.20 -0.04 1.64 1.55 3hcdA1 LEU 198 HD13 -0.10 -0.04 -0.04 -0.04 0.93 0.71 3hcdA1 LEU 198 HD23 0.01 0.02 -0.17 -0.04 0.89 0.71 3hcdA1 ASP 199 H -0.16 0.41 -0.15 -0.55 8.40 7.95 3hcdA1 ASP 199 HA -0.04 0.06 0.43 -0.75 4.63 4.32 3hcdA1 ASP 199 HB2 -0.26 0.17 0.23 -0.04 2.71 2.80 3hcdA1 ASP 199 HB3 -0.07 -0.03 0.03 -0.04 2.70 2.59 3hcdA1 HIS 200 H -0.29 0.45 -0.23 -0.55 8.41 7.80 3hcdA1 HIS 200 HA -0.01 0.06 0.39 -0.75 4.63 4.31 3hcdA1 HIS 200 HB2 -0.04 0.07 0.22 -0.04 3.26 3.46 3hcdA1 HIS 200 HB3 -0.02 0.06 0.01 -0.04 3.20 3.21 3hcdA1 HIS 200 HD2 -0.00 -0.03 -0.05 -0.04 6.97 6.84 3hcdA1 HIS 200 HE1 0.05 -0.10 -0.09 -0.04 7.75 7.57 3hcdA1 ILE 201 H 0.02 0.48 -0.03 -0.55 8.25 8.16 3hcdA1 ILE 201 HA 0.02 0.01 0.39 -0.75 4.18 3.84 3hcdA1 ILE 201 HB -0.02 -0.07 0.03 -0.04 1.89 1.79 3hcdA1 ILE 201 HG12 -0.04 0.16 0.13 -0.04 1.49 1.69 3hcdA1 ILE 201 HG13 0.02 0.08 -0.31 -0.04 1.21 0.97 3hcdA1 ILE 201 HG23 -0.04 0.04 0.02 -0.04 0.93 0.91 3hcdA1 ILE 201 HD13 -0.07 -0.05 -0.09 -0.04 0.88 0.63 3hcdA1 THR 202 H 0.03 0.54 -0.34 -0.55 8.28 7.95 3hcdA1 THR 202 HA 0.09 -0.06 0.34 -0.75 4.39 4.01 3hcdA1 THR 202 HB -0.01 0.14 0.13 -0.04 4.32 4.54 3hcdA1 THR 202 HG23 -0.19 0.02 -0.05 -0.04 1.22 0.96 3hcdA1 THR 203 H 0.02 0.43 -0.35 -0.55 8.28 7.83 3hcdA1 THR 203 HA -0.01 0.06 0.48 -0.75 4.39 4.16 3hcdA1 THR 203 HB 0.01 -0.10 0.12 -0.04 4.32 4.30 3hcdA1 THR 203 HG23 0.03 0.05 0.13 -0.04 1.22 1.40 3hcdA1 LEU 204 H 0.01 0.41 -0.36 -0.55 8.37 7.89 3hcdA1 LEU 204 HA 0.00 0.01 0.44 -0.75 4.35 4.05 3hcdA1 LEU 204 HB2 0.01 0.21 0.08 -0.04 1.64 1.90 3hcdA1 LEU 204 HB3 -0.00 -0.12 0.05 -0.04 1.64 1.52 3hcdA1 LEU 204 HG 0.01 0.12 0.06 -0.04 1.64 1.79 3hcdA1 LEU 204 HD13 -0.01 -0.05 -0.04 -0.04 0.93 0.79 3hcdA1 LEU 204 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.78 3hcdA1 LEU 205 H 0.01 0.37 -0.42 -0.55 8.37 7.79 3hcdA1 LEU 205 HA 0.02 0.03 0.56 -0.75 4.35 4.21 3hcdA1 LEU 205 HB2 0.06 -0.13 -0.10 -0.04 1.64 1.43 3hcdA1 LEU 205 HB3 0.03 0.13 0.05 -0.04 1.64 1.82 3hcdA1 LEU 205 HG 0.03 0.30 -0.30 -0.04 1.64 1.62 3hcdA1 LEU 205 HD13 0.05 -0.01 -0.30 -0.04 0.93 0.63 3hcdA1 LEU 205 HD23 0.18 -0.05 -0.43 -0.04 0.89 0.56 3hcdA1 ARG 206 H 0.02 0.57 0.12 -0.55 8.46 8.62 3hcdA1 ARG 206 HA -0.00 0.04 0.47 -0.75 4.34 4.10 3hcdA1 ARG 206 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 3hcdA1 ARG 206 HB3 0.03 0.17 0.11 -0.04 1.80 2.07 3hcdA1 ARG 206 HG2 0.00 0.21 -0.48 -0.04 1.67 1.36 3hcdA1 ARG 206 HG3 0.01 -0.09 0.02 -0.04 1.67 1.57 3hcdA1 ARG 206 HD2 0.04 -0.09 -0.01 -0.04 3.22 3.12 3hcdA1 ARG 206 HD3 0.05 -0.03 0.01 -0.04 3.22 3.21 3hcdA1 PRO 207 HA -0.06 0.03 0.50 -0.51 4.44 4.39 3hcdA1 PRO 207 HB2 -0.03 -0.01 0.07 -0.04 2.28 2.26 3hcdA1 PRO 207 HB3 -0.04 -0.02 0.08 -0.04 2.02 1.99 3hcdA1 PRO 207 HG2 -0.02 -0.02 0.11 -0.04 2.03 2.05 3hcdA1 PRO 207 HG3 -0.04 0.07 0.11 -0.04 2.03 2.13 3hcdA1 PRO 207 HD2 -0.01 0.05 0.24 -0.04 3.68 3.91 3hcdA1 PRO 207 HD3 -0.02 0.21 0.24 -0.04 3.65 4.04 3hcdA1 GLY 208 H -0.07 0.46 0.27 -0.55 8.43 8.54 3hcdA1 GLY 208 HA2 -0.08 0.05 0.46 -0.51 4.01 3.93 3hcdA1 GLY 208 HA3 -0.04 0.01 0.67 -0.51 4.01 4.14 3hcdA1 GLY 209 H -0.05 0.35 -0.27 -0.55 8.43 7.92 3hcdA1 GLY 209 HA2 -0.03 0.15 0.63 -0.51 4.01 4.26 3hcdA1 GLY 209 HA3 0.02 0.09 0.28 -0.51 4.01 3.89 3hcdA1 HIS 210 H 0.18 0.38 0.37 -0.55 8.41 8.80 3hcdA1 HIS 210 HA 0.21 0.23 1.22 -0.75 4.63 5.54 3hcdA1 HIS 210 HB2 0.17 -0.05 0.15 -0.04 3.26 3.50 3hcdA1 HIS 210 HB3 0.28 -0.01 -0.00 -0.04 3.20 3.43 3hcdA1 HIS 210 HD2 0.22 -0.01 0.16 -0.04 6.97 7.30 3hcdA1 HIS 210 HE1 0.25 -0.09 -0.06 -0.04 7.75 7.81 3hcdA1 LEU 211 H 0.20 0.75 0.36 -0.55 8.37 9.13 3hcdA1 LEU 211 HA 0.03 0.22 1.04 -0.75 4.35 4.89 3hcdA1 LEU 211 HB2 0.02 0.04 -0.04 -0.04 1.64 1.62 3hcdA1 LEU 211 HB3 -0.27 -0.02 0.07 -0.04 1.64 1.38 3hcdA1 LEU 211 HG -0.17 -0.07 -0.43 -0.04 1.64 0.93 3hcdA1 LEU 211 HD13 -0.06 0.01 -0.21 -0.04 0.93 0.63 3hcdA1 LEU 211 HD23 -0.39 -0.01 -0.14 -0.04 0.89 0.31 3hcdA1 LEU 212 H -0.04 0.70 0.30 -0.55 8.37 8.78 3hcdA1 LEU 212 HA -0.15 0.33 1.17 -0.75 4.35 4.94 3hcdA1 LEU 212 HB2 -0.04 -0.05 0.28 -0.04 1.64 1.79 3hcdA1 LEU 212 HB3 0.02 -0.04 0.06 -0.04 1.64 1.63 3hcdA1 LEU 212 HG -0.15 0.05 -0.18 -0.04 1.64 1.33 3hcdA1 LEU 212 HD13 -0.53 -0.01 -0.06 -0.04 0.93 0.30 3hcdA1 LEU 212 HD23 -0.30 0.05 -0.04 -0.04 0.89 0.57 3hcdA1 LEU 213 H -0.22 0.64 0.26 -0.55 8.37 8.50 3hcdA1 LEU 213 HA -0.08 0.30 1.08 -0.75 4.35 4.88 3hcdA1 LEU 213 HB2 -0.08 0.02 -0.10 -0.04 1.64 1.44 3hcdA1 LEU 213 HB3 0.04 -0.06 0.10 -0.04 1.64 1.68 3hcdA1 LEU 213 HG 0.15 -0.00 -0.21 -0.04 1.64 1.53 3hcdA1 LEU 213 HD13 -0.03 0.02 -0.03 -0.04 0.93 0.85 3hcdA1 LEU 213 HD23 0.19 -0.02 -0.12 -0.04 0.89 0.91 3hcdA1 ILE 214 H -0.18 0.69 0.49 -0.55 8.25 8.70 3hcdA1 ILE 214 HA -0.34 0.40 1.08 -0.75 4.18 4.57 3hcdA1 ILE 214 HB -0.26 -0.08 0.17 -0.04 1.89 1.67 3hcdA1 ILE 214 HG12 0.23 0.04 0.03 -0.04 1.49 1.76 3hcdA1 ILE 214 HG13 0.16 -0.03 -0.30 -0.04 1.21 0.99 3hcdA1 ILE 214 HG23 -0.40 -0.00 -0.05 -0.04 0.93 0.44 3hcdA1 ILE 214 HD13 0.07 0.00 -0.08 -0.04 0.88 0.84 3hcdA1 GLY 215 H -1.12 0.55 0.33 -0.55 8.43 7.65 3hcdA1 GLY 215 HA2 -0.61 -0.06 0.74 -0.51 4.01 3.57 3hcdA1 GLY 215 HA3 -0.70 0.05 0.23 -0.51 4.01 3.08 3hcdA1 ALA 216 H 0.23 0.09 0.14 -0.55 8.40 8.31 3hcdA1 ALA 216 HA 0.23 0.22 0.81 -0.75 4.34 4.84 3hcdA1 ALA 216 HB3 0.17 0.02 0.06 -0.04 1.41 1.62 3hcdA1 LEU 217 H 0.13 0.81 0.30 -0.55 8.37 9.06 3hcdA1 LEU 217 HA 0.15 0.19 1.00 -0.75 4.35 4.94 3hcdA1 LEU 217 HB2 0.08 -0.08 -0.06 -0.04 1.64 1.54 3hcdA1 LEU 217 HB3 0.06 0.04 -0.05 -0.04 1.64 1.65 3hcdA1 LEU 217 HG 0.42 -0.02 -0.40 -0.04 1.64 1.59 3hcdA1 LEU 217 HD13 0.13 0.01 -0.25 -0.04 0.93 0.77 3hcdA1 LEU 217 HD23 0.05 -0.02 -0.28 -0.04 0.89 0.60 3hcdA1 GLU 218 H 0.02 0.55 0.35 -0.55 8.60 8.98 3hcdA1 GLU 218 HA 0.00 -0.03 0.32 -0.75 4.29 3.84 3hcdA1 GLU 218 HB2 -0.00 0.06 -0.03 -0.04 2.09 2.08 3hcdA1 GLU 218 HB3 -0.00 0.05 0.21 -0.04 1.99 2.20 3hcdA1 GLU 218 HG2 -0.00 -0.03 -0.05 -0.04 2.34 2.22 3hcdA1 GLU 218 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 3hcdA1 GLU 219 H 0.03 0.04 -0.33 -0.55 8.60 7.80 3hcdA1 GLU 219 HA -0.06 0.26 0.65 -0.75 4.29 4.38 3hcdA1 GLU 219 HB2 -0.03 -0.06 -0.08 -0.04 2.09 1.88 3hcdA1 GLU 219 HB3 0.04 -0.01 -0.19 -0.04 1.99 1.80 3hcdA1 GLU 219 HG2 -0.01 0.05 -0.44 -0.04 2.34 1.91 3hcdA1 GLU 219 HG3 -0.21 -0.13 -0.03 -0.04 2.34 1.92 3hcdA1 SER 220 H -0.11 0.01 0.12 -0.55 8.46 7.93 3hcdA1 SER 220 HA 0.11 0.55 1.10 -0.75 4.49 5.50 3hcdA1 SER 220 HB2 0.17 0.02 0.16 -0.04 3.95 4.26 3hcdA1 SER 220 HB3 0.11 0.00 -0.14 -0.04 3.93 3.86 3hcdA1 TRP 221 H -0.31 -0.00 0.21 -0.55 7.97 7.32 3hcdA1 TRP 221 HA 0.08 0.35 0.58 -0.75 4.62 4.88 3hcdA1 TRP 221 HB2 -0.01 0.08 0.01 -0.04 3.23 3.27 3hcdA1 TRP 221 HB3 0.01 0.07 -0.07 -0.04 3.23 3.21 3hcdA1 TRP 221 HD1 0.03 -0.01 -0.17 -0.04 7.22 7.02 3hcdA1 TRP 221 HE1 0.01 0.04 -0.08 -0.04 10.20 10.14 3hcdA1 TRP 221 HE3 0.00 0.06 -0.44 -0.04 7.59 7.17 3hcdA1 TRP 221 HZ2 0.00 0.04 -0.18 -0.04 7.44 7.26 3hcdA1 TRP 221 HZ3 0.01 0.09 -0.40 -0.04 7.13 6.79 3hcdA1 TRP 221 HH2 -0.00 0.12 -0.23 -0.04 7.19 7.04 3hcdA1 TYR 222 H 0.13 0.63 0.28 -0.55 8.29 8.78 3hcdA1 TYR 222 HA -0.10 0.15 0.58 -0.75 4.56 4.44 3hcdA1 TYR 222 HB2 -0.04 0.11 0.19 -0.04 3.06 3.28 3hcdA1 TYR 222 HB3 -0.11 -0.08 -0.01 -0.04 2.98 2.73 3hcdA1 TYR 222 HD2 0.16 0.06 -0.28 -0.04 7.15 7.05 3hcdA1 TYR 222 HE2 0.35 0.02 -0.15 -0.04 6.85 7.03 3hcdA1 LEU 223 H 0.26 0.61 0.33 -0.55 8.37 9.02 3hcdA1 LEU 223 HA 0.03 0.18 0.95 -0.75 4.35 4.75 3hcdA1 LEU 223 HB2 0.15 -0.02 0.18 -0.04 1.64 1.91 3hcdA1 LEU 223 HB3 0.07 0.08 0.07 -0.04 1.64 1.82 3hcdA1 LEU 223 HG 0.59 -0.08 -0.15 -0.04 1.64 1.96 3hcdA1 LEU 223 HD13 0.16 0.01 0.04 -0.04 0.93 1.10 3hcdA1 LEU 223 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 3hcdA1 ALA 224 H -0.06 0.62 0.03 -0.55 8.40 8.45 3hcdA1 ALA 224 HA -0.02 0.17 0.66 -0.75 4.34 4.40 3hcdA1 ALA 224 HB3 -0.39 -0.01 0.03 -0.04 1.41 1.00 3hcdA1 GLY 225 H -0.02 0.24 -0.09 -0.55 8.43 8.01 3hcdA1 GLY 225 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 3hcdA1 GLY 225 HA3 -0.04 0.02 0.79 -0.51 4.01 4.27 3hcdA1 GLU 226 H -0.02 0.14 0.22 -0.55 8.60 8.40 3hcdA1 GLU 226 HA -0.02 0.11 0.57 -0.75 4.29 4.19 3hcdA1 GLU 226 HB2 -0.00 0.07 0.13 -0.04 2.09 2.24 3hcdA1 GLU 226 HB3 -0.01 0.00 0.07 -0.04 1.99 2.01 3hcdA1 GLU 226 HG2 -0.01 -0.08 0.09 -0.04 2.34 2.31 3hcdA1 GLU 226 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 3hcdA1 ALA 227 H -0.03 0.20 -0.22 -0.55 8.40 7.81 3hcdA1 ALA 227 HA -0.04 0.09 0.40 -0.75 4.34 4.04 3hcdA1 ALA 227 HB3 -0.03 -0.04 -0.26 -0.04 1.41 1.05 3hcdA1 ARG 228 H -0.08 0.20 0.05 -0.55 8.46 8.08 3hcdA1 ARG 228 HA -0.06 0.17 0.86 -0.75 4.34 4.55 3hcdA1 ARG 228 HB2 -0.06 0.09 -0.15 -0.04 1.90 1.74 3hcdA1 ARG 228 HB3 -0.07 -0.04 0.15 -0.04 1.80 1.80 3hcdA1 ARG 228 HG2 -0.00 0.03 -0.11 -0.04 1.67 1.55 3hcdA1 ARG 228 HG3 -0.15 -0.01 -0.07 -0.04 1.67 1.40 3hcdA1 ARG 228 HD2 -0.09 -0.04 -0.05 -0.04 3.22 3.01 3hcdA1 ARG 228 HD3 -0.02 0.03 -0.40 -0.04 3.22 2.78 3hcdA1 LEU 229 H -0.28 0.57 0.20 -0.55 8.37 8.31 3hcdA1 LEU 229 HA -0.22 0.03 0.55 -0.75 4.35 3.95 3hcdA1 LEU 229 HB2 -0.97 -0.01 0.04 -0.04 1.64 0.66 3hcdA1 LEU 229 HB3 -0.32 0.19 -0.00 -0.04 1.64 1.46 3hcdA1 LEU 229 HG -0.58 0.02 -0.08 -0.04 1.64 0.96 3hcdA1 LEU 229 HD13 -0.67 -0.01 -0.32 -0.04 0.93 -0.11 3hcdA1 LEU 229 HD23 -0.36 -0.03 -0.21 -0.04 0.89 0.25 3hcdA1 THR 230 H -0.02 0.09 0.20 -0.55 8.28 8.01 3hcdA1 THR 230 HA 0.15 0.21 0.81 -0.75 4.39 4.80 3hcdA1 THR 230 HB 0.06 -0.06 0.11 -0.04 4.32 4.39 3hcdA1 THR 230 HG23 0.09 0.01 -0.20 -0.04 1.22 1.09 3hcdA1 VAL 231 H 0.17 0.72 0.20 -0.55 8.24 8.77 3hcdA1 VAL 231 HA 0.20 0.28 0.91 -0.75 4.13 4.76 3hcdA1 VAL 231 HB 0.15 -0.17 -0.63 -0.04 2.12 1.43 3hcdA1 VAL 231 HG13 0.16 -0.00 -0.45 -0.04 0.97 0.64 3hcdA1 VAL 231 HG23 0.35 0.00 -0.55 -0.04 0.95 0.71 3hcdA1 VAL 232 H 0.15 0.51 0.19 -0.55 8.24 8.53 3hcdA1 VAL 232 HA 0.07 0.16 0.78 -0.75 4.13 4.38 3hcdA1 VAL 232 HB 0.08 0.05 -0.20 -0.04 2.12 2.00 3hcdA1 VAL 232 HG13 0.13 0.03 0.07 -0.04 0.97 1.16 3hcdA1 VAL 232 HG23 -0.03 -0.06 -0.35 -0.04 0.95 0.47 3hcdA1 PRO 233 HA 0.02 -0.12 0.50 -0.51 4.44 4.33 3hcdA1 PRO 233 HB2 0.01 -0.06 -0.03 -0.04 2.28 2.15 3hcdA1 PRO 233 HB3 0.03 0.07 -0.22 -0.04 2.02 1.86 3hcdA1 PRO 233 HG2 0.01 -0.07 0.15 -0.04 2.03 2.08 3hcdA1 PRO 233 HG3 0.04 0.03 0.06 -0.04 2.03 2.12 3hcdA1 PRO 233 HD2 0.04 0.00 0.34 -0.04 3.68 4.03 3hcdA1 PRO 233 HD3 0.07 0.37 0.31 -0.04 3.65 4.36 3hcdA1 VAL 234 H -0.02 0.05 0.34 -0.55 8.24 8.06 3hcdA1 VAL 234 HA -0.12 0.19 0.90 -0.75 4.13 4.34 3hcdA1 VAL 234 HB -0.32 -0.06 0.06 -0.04 2.12 1.76 3hcdA1 VAL 234 HG13 -0.44 0.10 -0.23 -0.04 0.97 0.36 3hcdA1 VAL 234 HG23 -0.10 0.00 -0.03 -0.04 0.95 0.78 3hcdA1 SER 235 H -0.13 0.12 0.18 -0.55 8.46 8.07 3hcdA1 SER 235 HA -0.05 0.26 0.92 -0.75 4.49 4.87 3hcdA1 SER 235 HB2 -0.04 0.05 0.13 -0.04 3.95 4.04 3hcdA1 SER 235 HB3 -0.05 0.14 -0.01 -0.04 3.93 3.96 3hcdA1 GLU 236 H -0.05 0.24 0.11 -0.55 8.60 8.35 3hcdA1 GLU 236 HA -0.18 0.12 0.30 -0.75 4.29 3.78 3hcdA1 GLU 236 HB2 -0.00 0.06 0.04 -0.04 2.09 2.14 3hcdA1 GLU 236 HB3 -0.03 -0.01 0.09 -0.04 1.99 2.00 3hcdA1 GLU 236 HG2 -0.03 -0.00 -0.30 -0.04 2.34 1.96 3hcdA1 GLU 236 HG3 -0.02 0.01 -0.07 -0.04 2.34 2.22 3hcdA1 GLU 237 H -0.06 0.10 -0.12 -0.55 8.60 7.97 3hcdA1 GLU 237 HA -0.05 0.15 0.46 -0.75 4.29 4.09 3hcdA1 GLU 237 HB2 -0.04 -0.01 0.01 -0.04 2.09 2.00 3hcdA1 GLU 237 HB3 -0.03 0.09 0.02 -0.04 1.99 2.03 3hcdA1 GLU 237 HG2 -0.03 -0.12 0.05 -0.04 2.34 2.19 3hcdA1 GLU 237 HG3 -0.02 0.08 0.01 -0.04 2.34 2.36 3hcdA1 GLU 238 H -0.09 0.02 -0.22 -0.55 8.60 7.77 3hcdA1 GLU 238 HA -0.07 0.11 0.48 -0.75 4.29 4.06 3hcdA1 GLU 238 HB2 -0.16 -0.16 0.16 -0.04 2.09 1.90 3hcdA1 GLU 238 HB3 -0.15 0.07 0.03 -0.04 1.99 1.90 3hcdA1 GLU 238 HG2 -0.06 0.08 0.04 -0.04 2.34 2.35 3hcdA1 GLU 238 HG3 -0.07 -0.06 0.04 -0.04 2.34 2.20 3hcdA1 VAL 239 H -0.21 0.34 -0.37 -0.55 8.24 7.45 3hcdA1 VAL 239 HA -0.13 0.05 0.31 -0.75 4.13 3.60 3hcdA1 VAL 239 HB -0.43 0.13 0.10 -0.04 2.12 1.88 3hcdA1 VAL 239 HG13 -0.48 0.00 -0.24 -0.04 0.97 0.22 3hcdA1 VAL 239 HG23 -0.86 0.00 -0.12 -0.04 0.95 -0.07 3hcdA1 ARG 240 H -0.12 0.52 -0.01 -0.55 8.46 8.30 3hcdA1 ARG 240 HA -0.06 0.06 0.46 -0.75 4.34 4.04 3hcdA1 ARG 240 HB2 -0.05 0.01 0.07 -0.04 1.90 1.89 3hcdA1 ARG 240 HB3 -0.05 -0.00 0.17 -0.04 1.80 1.87 3hcdA1 ARG 240 HG2 -0.03 0.02 -0.31 -0.04 1.67 1.31 3hcdA1 ARG 240 HG3 -0.03 -0.04 -0.08 -0.04 1.67 1.49 3hcdA1 ARG 240 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.13 3hcdA1 ARG 240 HD3 -0.03 0.03 -0.03 -0.04 3.22 3.16 3hcdA1 GLU 241 H -0.04 0.66 -0.13 -0.55 8.60 8.54 3hcdA1 GLU 241 HA -0.01 0.04 0.37 -0.75 4.29 3.94 3hcdA1 GLU 241 HB2 -0.02 0.03 0.13 -0.04 2.09 2.18 3hcdA1 GLU 241 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 3hcdA1 GLU 241 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 3hcdA1 GLU 241 HG3 -0.03 0.11 0.09 -0.04 2.34 2.47 3hcdA1 ALA 242 H 0.01 0.40 -0.41 -0.55 8.40 7.86 3hcdA1 ALA 242 HA 0.06 0.01 0.29 -0.75 4.34 3.94 3hcdA1 ALA 242 HB3 0.17 0.01 0.05 -0.04 1.41 1.60 3hcdA1 LEU 243 H 0.02 0.37 -0.29 -0.55 8.37 7.91 3hcdA1 LEU 243 HA 0.10 0.06 0.45 -0.75 4.35 4.21 3hcdA1 LEU 243 HB2 -0.02 0.08 0.13 -0.04 1.64 1.79 3hcdA1 LEU 243 HB3 -0.03 -0.03 -0.11 -0.04 1.64 1.42 3hcdA1 LEU 243 HG -0.04 0.08 -0.04 -0.04 1.64 1.60 3hcdA1 LEU 243 HD13 -0.10 -0.03 -0.15 -0.04 0.93 0.61 3hcdA1 LEU 243 HD23 -0.33 -0.01 -0.11 -0.04 0.89 0.40 3hcdA1 VAL 244 H 0.03 0.56 -0.04 -0.55 8.24 8.24 3hcdA1 VAL 244 HA 0.04 0.24 0.55 -0.75 4.13 4.21 3hcdA1 VAL 244 HB 0.01 0.08 0.20 -0.04 2.12 2.36 3hcdA1 VAL 244 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 3hcdA1 VAL 244 HG23 -0.00 0.04 0.07 -0.04 0.95 1.02 3hcdA1 ARG 245 H 0.03 0.57 -0.11 -0.55 8.46 8.40 3hcdA1 ARG 245 HA 0.01 0.00 0.36 -0.75 4.34 3.95 3hcdA1 ARG 245 HB2 0.02 0.05 0.11 -0.04 1.90 2.03 3hcdA1 ARG 245 HB3 0.03 0.10 0.08 -0.04 1.80 1.97 3hcdA1 ARG 245 HG2 0.01 0.02 -0.11 -0.04 1.67 1.55 3hcdA1 ARG 245 HG3 0.00 -0.01 0.05 -0.04 1.67 1.67 3hcdA1 ARG 245 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.11 3hcdA1 ARG 245 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 3hcdA1 SER 246 H 0.07 0.32 -0.41 -0.55 8.46 7.90 3hcdA1 SER 246 HA -0.01 0.03 0.42 -0.75 4.49 4.18 3hcdA1 SER 246 HB2 0.25 0.04 0.03 -0.04 3.95 4.23 3hcdA1 SER 246 HB3 0.08 -0.00 -0.00 -0.04 3.93 3.96 3hcdA1 GLY 247 H -0.00 0.42 -0.63 -0.55 8.43 7.67 3hcdA1 GLY 247 HA2 -0.07 0.02 0.27 -0.51 4.01 3.72 3hcdA1 GLY 247 HA3 -0.16 0.10 0.66 -0.51 4.01 4.10 3hcdA1 TYR 248 H 0.10 0.43 0.16 -0.55 8.29 8.44 3hcdA1 TYR 248 HA -0.05 0.24 0.91 -0.75 4.56 4.90 3hcdA1 TYR 248 HB2 -0.04 0.02 -0.19 -0.04 3.06 2.80 3hcdA1 TYR 248 HB3 -0.05 -0.08 -0.29 -0.04 2.98 2.52 3hcdA1 TYR 248 HD2 -0.03 0.03 -0.38 -0.04 7.15 6.73 3hcdA1 TYR 248 HE2 -0.03 0.01 -0.19 -0.04 6.85 6.60 3hcdA1 LYS 249 H 0.04 0.80 0.30 -0.55 8.42 9.00 3hcdA1 LYS 249 HA -0.02 0.09 0.83 -0.75 4.32 4.47 3hcdA1 LYS 249 HB2 -0.04 0.02 0.10 -0.04 1.87 1.91 3hcdA1 LYS 249 HB3 -0.06 0.02 0.17 -0.04 1.79 1.87 3hcdA1 LYS 249 HG2 -0.11 0.03 -0.33 -0.04 1.46 1.01 3hcdA1 LYS 249 HG3 -0.06 -0.02 0.01 -0.04 1.46 1.35 3hcdA1 LYS 249 HD2 -0.06 -0.00 -0.01 -0.04 1.69 1.57 3hcdA1 LYS 249 HD3 -0.10 0.01 -0.05 -0.04 1.68 1.50 3hcdA1 LYS 249 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.83 3hcdA1 LYS 249 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 3hcdA1 VAL 250 H -0.04 0.17 0.01 -0.55 8.24 7.83 3hcdA1 VAL 250 HA -0.11 0.07 0.68 -0.75 4.13 4.01 3hcdA1 VAL 250 HB -0.05 -0.00 0.12 -0.04 2.12 2.14 3hcdA1 VAL 250 HG13 -0.06 -0.02 -0.22 -0.04 0.97 0.63 3hcdA1 VAL 250 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.82 3hcdA1 ARG 251 H -0.35 0.59 0.47 -0.55 8.46 8.62 3hcdA1 ARG 251 HA -0.34 0.08 0.59 -0.75 4.34 3.91 3hcdA1 ARG 251 HB2 -1.65 0.05 0.06 -0.04 1.90 0.32 3hcdA1 ARG 251 HB3 -1.33 -0.04 0.06 -0.04 1.80 0.45 3hcdA1 ARG 251 HG2 -0.56 0.03 0.02 -0.04 1.67 1.12 3hcdA1 ARG 251 HG3 -1.33 0.02 -0.12 -0.04 1.67 0.20 3hcdA1 ARG 251 HD2 -0.35 -0.04 -0.13 -0.04 3.22 2.66 3hcdA1 ARG 251 HD3 -0.30 0.03 -0.06 -0.04 3.22 2.85 3hcdA1 ASP 252 H -0.11 0.29 0.12 -0.55 8.40 8.16 3hcdA1 ASP 252 HA 0.05 0.09 0.53 -0.75 4.63 4.54 3hcdA1 ASP 252 HB2 0.29 0.17 -0.25 -0.04 2.71 2.88 3hcdA1 ASP 252 HB3 0.38 -0.10 -0.02 -0.04 2.70 2.93 3hcdA1 LEU 253 H 0.09 0.29 0.11 -0.55 8.37 8.31 3hcdA1 LEU 253 HA 0.10 0.33 0.91 -0.75 4.35 4.93 3hcdA1 LEU 253 HB2 0.00 0.03 -0.12 -0.04 1.64 1.51 3hcdA1 LEU 253 HB3 0.04 -0.02 0.07 -0.04 1.64 1.69 3hcdA1 LEU 253 HG 0.06 -0.05 -0.18 -0.04 1.64 1.42 3hcdA1 LEU 253 HD13 0.06 0.01 -0.06 -0.04 0.93 0.90 3hcdA1 LEU 253 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.76 3hcdA1 ARG 254 H 0.33 0.62 0.37 -0.55 8.46 9.23 3hcdA1 ARG 254 HA 0.26 0.18 1.03 -0.75 4.34 5.06 3hcdA1 ARG 254 HB2 0.45 0.02 0.01 -0.04 1.90 2.34 3hcdA1 ARG 254 HB3 0.56 0.03 -0.02 -0.04 1.80 2.33 3hcdA1 ARG 254 HG2 0.22 0.09 -0.03 -0.04 1.67 1.91 3hcdA1 ARG 254 HG3 0.25 -0.04 -0.27 -0.04 1.67 1.56 3hcdA1 ARG 254 HD2 0.26 0.00 -0.04 -0.04 3.22 3.41 3hcdA1 ARG 254 HD3 0.16 0.02 -0.02 -0.04 3.22 3.34 3hcdA1 THR 255 H 0.31 0.24 0.21 -0.55 8.28 8.49 3hcdA1 THR 255 HA 0.22 0.29 1.22 -0.75 4.39 5.36 3hcdA1 THR 255 HB 0.09 0.00 0.05 -0.04 4.32 4.42 3hcdA1 THR 255 HG23 -0.02 -0.01 -0.26 -0.04 1.22 0.89 3hcdA1 TYR 256 H -0.32 0.89 0.41 -0.55 8.29 8.73 3hcdA1 TYR 256 HA -0.58 0.16 0.91 -0.75 4.56 4.29 3hcdA1 TYR 256 HB2 -3.35 0.03 -0.04 -0.04 3.06 -0.35 3hcdA1 TYR 256 HB3 -1.30 -0.06 0.16 -0.04 2.98 1.74 3hcdA1 TYR 256 HD2 -0.64 -0.08 -0.16 -0.04 7.15 6.22 3hcdA1 TYR 256 HE2 -0.11 0.03 -0.12 -0.04 6.85 6.61 3hcdA1 ILE 257 H -0.60 0.20 0.12 -0.55 8.25 7.43 3hcdA1 ILE 257 HA -0.23 0.11 0.94 -0.75 4.18 4.25 3hcdA1 ILE 257 HB -0.30 -0.01 0.12 -0.04 1.89 1.66 3hcdA1 ILE 257 HG12 -0.12 0.01 -0.05 -0.04 1.49 1.29 3hcdA1 ILE 257 HG13 -0.17 -0.06 -0.13 -0.04 1.21 0.82 3hcdA1 ILE 257 HG23 -0.15 0.03 -0.10 -0.04 0.93 0.67 3hcdA1 ILE 257 HD13 -0.09 0.00 -0.02 -0.04 0.88 0.74 3hcdA1 MET 258 H -0.15 0.64 0.28 -0.55 8.47 8.68 3hcdA1 MET 258 HA -0.09 0.06 0.38 -0.75 4.52 4.11 3hcdA1 MET 258 HB2 -0.03 -0.13 -0.29 -0.04 2.15 1.65 3hcdA1 MET 258 HB3 -0.07 0.10 -0.01 -0.04 2.03 2.01 3hcdA1 MET 258 HG2 -0.06 0.01 -0.20 -0.04 2.63 2.35 3hcdA1 MET 258 HG3 -0.04 0.09 -0.32 -0.04 2.56 2.24 3hcdA1 MET 258 HE3 0.05 -0.03 -0.19 -0.04 2.10 1.88 3hcdA1 PRO 259 HA -0.08 0.06 0.41 -0.51 4.44 4.33 3hcdA1 PRO 259 HB2 0.05 -0.19 -0.06 -0.04 2.28 2.04 3hcdA1 PRO 259 HB3 -0.02 0.06 0.11 -0.04 2.02 2.12 3hcdA1 PRO 259 HG2 0.11 -0.02 0.06 -0.04 2.03 2.13 3hcdA1 PRO 259 HG3 -0.05 0.17 0.13 -0.04 2.03 2.24 3hcdA1 PRO 259 HD2 0.08 0.00 0.16 -0.04 3.68 3.88 3hcdA1 PRO 259 HD3 -0.30 0.39 0.36 -0.04 3.65 4.07 3hcdA1 ALA 260 H -0.02 0.14 0.18 -0.55 8.40 8.16 3hcdA1 ALA 260 HA -0.02 0.13 0.35 -0.75 4.34 4.05 3hcdA1 ALA 260 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 3hcdA1 HIS 261 H 0.10 0.02 -0.29 -0.55 8.41 7.70 3hcdA1 HIS 261 HA -0.02 0.12 0.31 -0.75 4.63 4.28 3hcdA1 HIS 261 HB2 -0.02 -0.00 0.06 -0.04 3.26 3.26 3hcdA1 HIS 261 HB3 -0.01 -0.04 0.02 -0.04 3.20 3.12 3hcdA1 HIS 261 HD2 -0.01 -0.01 -0.18 -0.04 6.97 6.72 3hcdA1 HIS 261 HE1 -0.02 -0.00 0.02 -0.04 7.75 7.71 3hcdA1 LEU 262 H -0.01 0.33 -0.42 -0.55 8.37 7.72 3hcdA1 LEU 262 HA -0.22 0.19 0.91 -0.75 4.35 4.48 3hcdA1 LEU 262 HB2 -0.01 0.07 0.00 -0.04 1.64 1.67 3hcdA1 LEU 262 HB3 -0.07 -0.04 0.14 -0.04 1.64 1.63 3hcdA1 LEU 262 HG 0.09 -0.06 -0.15 -0.04 1.64 1.48 3hcdA1 LEU 262 HD13 0.06 0.02 0.05 -0.04 0.93 1.02 3hcdA1 LEU 262 HD23 -0.12 0.05 -0.28 -0.04 0.89 0.50 3hcdA1 GLN 263 H -0.07 0.45 -0.24 -0.55 8.47 8.07 3hcdA1 GLN 263 HA -0.09 0.03 0.81 -0.75 4.36 4.36 3hcdA1 GLN 263 HB2 -0.04 0.12 0.24 -0.04 2.15 2.43 3hcdA1 GLN 263 HB3 -0.04 -0.07 0.04 -0.04 2.02 1.90 3hcdA1 GLN 263 HG2 -0.06 0.05 -0.04 -0.04 2.40 2.31 3hcdA1 GLN 263 HG3 -0.05 0.11 -0.19 -0.04 2.39 2.22 3hcdA1 GLN 263 HE21 -0.04 -0.10 -0.00 -0.04 6.97 6.78 3hcdA1 GLN 263 HE22 -0.05 0.21 -0.05 -0.04 7.69 7.75 3hcdA1 THR 264 H -0.08 0.03 0.15 -0.55 8.28 7.83 3hcdA1 THR 264 HA -0.05 0.35 0.87 -0.75 4.39 4.80 3hcdA1 THR 264 HB -0.06 0.03 0.14 -0.04 4.32 4.39 3hcdA1 THR 264 HG23 -0.13 0.03 -0.27 -0.04 1.22 0.80 3hcdA1 GLY 265 H 0.00 0.14 0.12 -0.55 8.43 8.15 3hcdA1 GLY 265 HA2 0.16 0.04 0.40 -0.51 4.01 4.10 3hcdA1 GLY 265 HA3 0.07 0.24 0.80 -0.51 4.01 4.61 3hcdA1 VAL 266 H -0.02 0.04 -0.27 -0.55 8.24 7.44 3hcdA1 VAL 266 HA 0.15 0.20 0.82 -0.75 4.13 4.54 3hcdA1 VAL 266 HB 0.02 0.00 0.21 -0.04 2.12 2.30 3hcdA1 VAL 266 HG13 -0.02 0.03 0.01 -0.04 0.97 0.95 3hcdA1 VAL 266 HG23 -0.12 0.01 -0.07 -0.04 0.95 0.72 3hcdA1 ASP 267 H -0.19 0.14 -0.02 -0.55 8.40 7.78 3hcdA1 ASP 267 HA -1.92 0.15 0.32 -0.75 4.63 2.43 3hcdA1 ASP 267 HB2 -0.51 -0.02 0.40 -0.04 2.71 2.54 3hcdA1 ASP 267 HB3 -0.21 0.18 0.27 -0.04 2.70 2.91 3hcdA1 ASP 268 H -0.91 0.25 0.24 -0.55 8.40 7.42 3hcdA1 ASP 268 HA -0.25 0.24 0.91 -0.75 4.63 4.78 3hcdA1 ASP 268 HB2 -0.04 0.06 0.20 -0.04 2.71 2.90 3hcdA1 ASP 268 HB3 -0.10 0.03 -0.05 -0.04 2.70 2.54 3hcdA1 VAL 269 H -0.29 0.02 0.02 -0.55 8.24 7.44 3hcdA1 VAL 269 HA -0.10 -0.01 0.38 -0.75 4.13 3.66 3hcdA1 VAL 269 HB -0.15 -0.04 0.11 -0.04 2.12 2.00 3hcdA1 VAL 269 HG13 -0.13 0.01 -0.09 -0.04 0.97 0.72 3hcdA1 VAL 269 HG23 -0.01 -0.04 0.05 -0.04 0.95 0.91 3hcdA1 LYS 270 H -0.03 0.37 0.29 -0.55 8.42 8.50 3hcdA1 LYS 270 HA -0.05 0.19 0.85 -0.75 4.32 4.55 3hcdA1 LYS 270 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.88 3hcdA1 LYS 270 HB3 -0.03 -0.08 0.08 -0.04 1.79 1.72 3hcdA1 LYS 270 HG2 -0.03 0.28 0.17 -0.04 1.46 1.84 3hcdA1 LYS 270 HG3 -0.01 -0.11 0.10 -0.04 1.46 1.39 3hcdA1 LYS 270 HD2 -0.02 -0.09 0.06 -0.04 1.69 1.59 3hcdA1 LYS 270 HD3 -0.04 0.12 -0.09 -0.04 1.68 1.63 3hcdA1 LYS 270 HE2 -0.00 -0.10 0.05 -0.04 2.99 2.91 3hcdA1 LYS 270 HE3 -0.00 -0.05 0.05 -0.04 2.99 2.94 3hcdA1 GLY 271 H 0.00 0.25 0.35 -0.55 8.43 8.49 3hcdA1 GLY 271 HA2 -0.05 0.08 0.74 -0.51 4.01 4.26 3hcdA1 GLY 271 HA3 -0.03 0.03 0.44 -0.51 4.01 3.94 3hcdA1 VAL 272 H -0.04 0.81 0.42 -0.55 8.24 8.88 3hcdA1 VAL 272 HA 0.11 0.16 0.99 -0.75 4.13 4.64 3hcdA1 VAL 272 HB -0.09 -0.02 0.08 -0.04 2.12 2.05 3hcdA1 VAL 272 HG13 0.21 0.02 -0.09 -0.04 0.97 1.06 3hcdA1 VAL 272 HG23 0.17 -0.02 -0.18 -0.04 0.95 0.89 3hcdA1 PHE 273 H -0.07 0.54 0.28 -0.55 8.34 8.53 3hcdA1 PHE 273 HA 0.28 0.35 1.28 -0.75 4.62 5.78 3hcdA1 PHE 273 HB2 0.13 0.07 0.02 -0.04 3.15 3.32 3hcdA1 PHE 273 HB3 0.08 -0.11 -0.12 -0.04 3.06 2.87 3hcdA1 PHE 273 HD2 0.04 0.03 -0.45 -0.04 7.28 6.87 3hcdA1 PHE 273 HE2 0.02 0.07 -0.26 -0.04 7.38 7.17 3hcdA1 PHE 273 HZ 0.13 -0.03 -0.21 -0.04 7.32 7.17 3hcdA1 PHE 274 H 0.64 0.63 0.36 -0.55 8.34 9.43 3hcdA1 PHE 274 HA 0.08 0.28 1.06 -0.75 4.62 5.29 3hcdA1 PHE 274 HB2 -0.05 0.00 -0.07 -0.04 3.15 3.00 3hcdA1 PHE 274 HB3 0.07 -0.06 0.05 -0.04 3.06 3.08 3hcdA1 PHE 274 HD2 -0.06 -0.06 -0.17 -0.04 7.28 6.95 3hcdA1 PHE 274 HE2 -0.10 0.00 -0.20 -0.04 7.38 7.05 3hcdA1 PHE 274 HZ -0.30 0.05 -0.18 -0.04 7.32 6.85 3hcdA1 ALA 275 H -0.34 0.80 0.34 -0.55 8.40 8.65 3hcdA1 ALA 275 HA -0.21 0.33 1.17 -0.75 4.34 4.88 3hcdA1 ALA 275 HB3 -0.03 -0.03 0.02 -0.04 1.41 1.32 3hcdA1 TRP 276 H -0.06 0.65 0.29 -0.55 7.97 8.30 3hcdA1 TRP 276 HA -0.30 0.31 1.08 -0.75 4.62 4.95 3hcdA1 TRP 276 HB2 -0.15 0.01 0.00 -0.04 3.23 3.05 3hcdA1 TRP 276 HB3 -0.10 -0.08 0.17 -0.04 3.23 3.18 3hcdA1 TRP 276 HD1 -0.04 0.18 -0.08 -0.04 7.22 7.24 3hcdA1 TRP 276 HE1 -0.13 0.07 -0.16 -0.04 10.20 9.95 3hcdA1 TRP 276 HE3 0.01 -0.05 -0.11 -0.04 7.59 7.39 3hcdA1 TRP 276 HZ2 -0.20 0.06 -0.14 -0.04 7.44 7.12 3hcdA1 TRP 276 HZ3 -0.02 0.01 -0.04 -0.04 7.13 7.03 3hcdA1 TRP 276 HH2 -0.05 0.01 -0.04 -0.04 7.19 7.07 3hcdA1 ALA 277 H 0.09 0.77 0.31 -0.55 8.40 9.02 3hcdA1 ALA 277 HA -0.14 0.12 1.12 -0.75 4.34 4.69 3hcdA1 ALA 277 HB3 -0.31 -0.02 -0.08 -0.04 1.41 0.96 3hcdA1 GLN 278 H 0.01 0.71 0.34 -0.55 8.47 8.99 3hcdA1 GLN 278 HA 0.10 0.29 1.11 -0.75 4.36 5.11 3hcdA1 GLN 278 HB2 0.03 -0.03 -0.04 -0.04 2.15 2.06 3hcdA1 GLN 278 HB3 -0.07 -0.09 0.13 -0.04 2.02 1.95 3hcdA1 GLN 278 HG2 -0.10 -0.01 -0.30 -0.04 2.40 1.96 3hcdA1 GLN 278 HG3 -0.35 0.28 -0.12 -0.04 2.39 2.16 3hcdA1 GLN 278 HE21 0.04 -0.10 0.05 -0.04 6.97 6.92 3hcdA1 GLN 278 HE22 -0.18 0.43 0.10 -0.04 7.69 8.00 3hcdA1 LYS 279 H 0.05 0.60 0.17 -0.55 8.42 8.68 3hcdA1 LYS 279 HA -0.32 0.14 0.52 -0.75 4.32 3.90 3hcdA1 LYS 279 HB2 -0.14 0.01 0.02 -0.04 1.87 1.72 3hcdA1 LYS 279 HB3 -0.08 -0.10 0.24 -0.04 1.79 1.81 3hcdA1 LYS 279 HG2 -0.14 -0.19 -0.09 -0.04 1.46 1.00 3hcdA1 LYS 279 HG3 -0.33 0.11 0.03 -0.04 1.46 1.22 3hcdA1 LYS 279 HD2 -0.14 -0.02 -0.07 -0.04 1.69 1.41 3hcdA1 LYS 279 HD3 -0.08 0.08 -0.43 -0.04 1.68 1.22 3hcdA1 LYS 279 HE2 -0.10 -0.15 -0.02 -0.04 2.99 2.68 3hcdA1 LYS 279 HE3 -0.18 -0.02 -0.02 -0.04 2.99 2.73 3hcdA1 VAL 280 H -0.15 0.63 0.32 -0.55 8.24 8.49 3hcdA1 VAL 280 HA -0.07 0.22 0.82 -0.75 4.13 4.36 3hcdA1 VAL 280 HB -0.05 0.02 -0.08 -0.04 2.12 1.97 3hcdA1 VAL 280 HG13 -0.06 0.03 -0.05 -0.04 0.97 0.85 3hcdA1 VAL 280 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.89