============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 9 0.900 17.802 18.484 33.330 -99.200 -91.000 HIS 33 0.900 3.102 14.257 40.125 -99.200 -91.000 TYR 34 0.840 8.121 20.953 39.626 -99.200 -91.000 TRP 41 1.040 2.630 20.708 31.125 -99.200 -91.000 TRP6 41 1.020 4.450 19.819 29.903 -99.200 -91.000 PHE 44 1.000 9.156 21.628 29.632 -99.200 -91.000 TYR 60 0.840 1.967 0.354 31.269 -99.200 -91.000 PHE 66 1.000 13.076 -6.037 29.887 -99.200 -91.000 PHE 73 1.000 7.364 -5.364 36.410 -99.200 -91.000 PHE 76 1.000 19.543 -8.177 31.624 -99.200 -91.000 TRP 84 1.040 14.893 -0.282 45.441 -99.200 -91.000 TRP6 84 1.020 14.963 0.582 43.231 -99.200 -91.000 TYR 88 0.840 11.870 3.743 40.853 -99.200 -91.000 PHE 93 1.000 4.552 0.586 35.574 -99.200 -91.000 TRP 113 1.040 6.645 -11.745 43.525 -99.200 -91.000 TRP6 113 1.020 8.514 -10.371 43.972 -99.200 -91.000 PHE 125 1.000 7.072 -5.520 52.265 -99.200 -91.000 HIS 133 0.900 22.216 -0.240 35.463 -99.200 -91.000 PHE 153 1.000 11.788 1.986 47.112 -99.200 -91.000 PHE 182 1.000 11.624 -4.274 61.011 -99.200 -91.000 TYR 187 0.840 11.296 7.016 63.128 -99.200 -91.000 TYR 194 0.840 17.852 7.055 52.318 -99.200 -91.000 TYR 201 0.840 5.923 9.832 52.261 -99.200 -91.000 PHE 217 1.000 10.227 13.658 59.920 -99.200 -91.000 TRP 227 1.040 14.996 14.856 58.445 -99.200 -91.000 TRP6 227 1.020 13.669 16.809 58.227 -99.200 -91.000 TYR 235 0.840 23.445 7.844 48.637 -99.200 -91.000 TYR 242 0.840 11.744 8.791 50.241 -99.200 -91.000 PHE 253 1.000 0.084 22.111 55.864 -99.200 -91.000 PHE 255 1.000 10.771 21.176 61.263 -99.200 -91.000 TRP 262 1.040 19.302 22.476 52.556 -99.200 -91.000 TRP6 262 1.020 19.212 20.337 51.540 -99.200 -91.000 TYR 268 0.840 19.242 16.718 41.848 -99.200 -91.000 TYR 269 0.840 17.399 23.610 38.434 -99.200 -91.000 TYR 273 0.840 26.408 6.242 37.353 -99.200 -91.000 PHE 280 1.000 8.875 8.863 41.614 -99.200 -91.000 PHE 283 1.000 12.368 18.197 39.704 -99.200 -91.000 TYR 289 0.840 5.773 24.274 49.306 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c3dA1 MET 1 HA 0.28 -0.05 0.15 -0.75 4.52 4.14 1c3dA1 MET 1 HB2 0.11 0.03 0.03 -0.04 2.15 2.28 1c3dA1 MET 1 HB3 0.09 -0.06 0.08 -0.04 2.03 2.10 1c3dA1 MET 1 HG2 0.07 -0.04 -0.28 -0.04 2.63 2.34 1c3dA1 MET 1 HG3 0.01 0.02 -0.07 -0.04 2.56 2.49 1c3dA1 MET 1 HE3 -0.05 0.05 0.04 -0.04 2.10 2.10 1c3dA1 LEU 2 H 0.33 0.09 0.02 -0.55 8.37 8.26 1c3dA1 LEU 2 HA 0.22 0.02 0.48 -0.75 4.35 4.32 1c3dA1 LEU 2 HB2 0.37 -0.03 0.00 -0.04 1.64 1.94 1c3dA1 LEU 2 HB3 0.50 -0.01 -0.00 -0.04 1.64 2.08 1c3dA1 LEU 2 HG 0.04 -0.02 0.04 -0.04 1.64 1.66 1c3dA1 LEU 2 HD13 -0.14 -0.02 -0.03 -0.04 0.93 0.70 1c3dA1 LEU 2 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 1c3dA1 ASP 3 H 0.16 0.10 0.17 -0.55 8.40 8.29 1c3dA1 ASP 3 HA 0.08 0.12 0.46 -0.75 4.63 4.54 1c3dA1 ASP 3 HB2 0.05 0.00 0.16 -0.04 2.71 2.88 1c3dA1 ASP 3 HB3 0.03 -0.15 -0.00 -0.04 2.70 2.53 1c3dA1 ALA 4 H 0.05 0.19 0.13 -0.55 8.40 8.22 1c3dA1 ALA 4 HA 0.13 0.09 0.26 -0.75 4.34 4.06 1c3dA1 ALA 4 HB3 0.20 0.04 -0.03 -0.04 1.41 1.57 1c3dA1 GLU 5 H 0.01 0.08 -0.27 -0.55 8.60 7.88 1c3dA1 GLU 5 HA -0.12 0.08 0.37 -0.75 4.29 3.87 1c3dA1 GLU 5 HB2 -0.05 0.04 0.11 -0.04 2.09 2.15 1c3dA1 GLU 5 HB3 -0.05 -0.01 0.01 -0.04 1.99 1.90 1c3dA1 GLU 5 HG2 -0.08 0.01 -0.13 -0.04 2.34 2.09 1c3dA1 GLU 5 HG3 -0.08 0.01 0.07 -0.04 2.34 2.29 1c3dA1 ARG 6 H -0.05 0.45 -0.33 -0.55 8.46 7.98 1c3dA1 ARG 6 HA -0.19 0.05 0.47 -0.75 4.34 3.91 1c3dA1 ARG 6 HB2 -0.23 0.17 -0.01 -0.04 1.90 1.79 1c3dA1 ARG 6 HB3 -1.18 -0.02 0.05 -0.04 1.80 0.61 1c3dA1 ARG 6 HG2 -0.17 -0.09 -0.00 -0.04 1.67 1.36 1c3dA1 ARG 6 HG3 -0.40 0.00 0.01 -0.04 1.67 1.24 1c3dA1 ARG 6 HD2 -0.58 0.02 0.01 -0.04 3.22 2.63 1c3dA1 ARG 6 HD3 -0.23 -0.04 -0.09 -0.04 3.22 2.83 1c3dA1 LEU 7 H 0.08 0.51 -0.28 -0.55 8.37 8.13 1c3dA1 LEU 7 HA -0.05 0.22 0.70 -0.75 4.35 4.47 1c3dA1 LEU 7 HB2 0.06 0.05 0.01 -0.04 1.64 1.72 1c3dA1 LEU 7 HB3 -0.24 -0.05 0.08 -0.04 1.64 1.39 1c3dA1 LEU 7 HG 0.09 0.06 -0.15 -0.04 1.64 1.59 1c3dA1 LEU 7 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.73 1c3dA1 LEU 7 HD23 0.06 0.02 -0.27 -0.04 0.89 0.65 1c3dA1 LYS 8 H 0.06 0.32 -0.27 -0.55 8.42 7.98 1c3dA1 LYS 8 HA 0.16 0.04 0.26 -0.75 4.32 4.02 1c3dA1 LYS 8 HB2 0.01 0.02 0.08 -0.04 1.87 1.93 1c3dA1 LYS 8 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 1c3dA1 LYS 8 HG2 -0.36 -0.02 0.05 -0.04 1.46 1.09 1c3dA1 LYS 8 HG3 -0.24 0.11 0.09 -0.04 1.46 1.38 1c3dA1 LYS 8 HD2 -0.09 0.01 0.05 -0.04 1.69 1.62 1c3dA1 LYS 8 HD3 -0.11 -0.06 0.02 -0.04 1.68 1.49 1c3dA1 LYS 8 HE2 -0.25 0.02 0.04 -0.04 2.99 2.76 1c3dA1 LYS 8 HE3 -0.19 0.06 0.09 -0.04 2.99 2.91 1c3dA1 HIS 9 H 0.30 0.19 -0.32 -0.55 8.41 8.04 1c3dA1 HIS 9 HA 0.02 0.06 0.33 -0.75 4.63 4.29 1c3dA1 HIS 9 HB2 0.02 -0.07 0.05 -0.04 3.26 3.22 1c3dA1 HIS 9 HB3 -0.00 -0.03 0.04 -0.04 3.20 3.17 1c3dA1 HIS 9 HD2 0.02 -0.21 -0.15 -0.04 6.97 6.59 1c3dA1 HIS 9 HE1 0.04 0.07 0.07 -0.04 7.75 7.89 1c3dA1 LEU 10 H -0.30 0.65 -0.49 -0.55 8.37 7.69 1c3dA1 LEU 10 HA -0.17 0.03 0.55 -0.75 4.35 4.00 1c3dA1 LEU 10 HB2 -0.27 0.15 0.03 -0.04 1.64 1.50 1c3dA1 LEU 10 HB3 -0.21 -0.03 0.02 -0.04 1.64 1.38 1c3dA1 LEU 10 HG -0.82 0.05 -0.02 -0.04 1.64 0.81 1c3dA1 LEU 10 HD13 -0.56 0.01 -0.04 -0.04 0.93 0.30 1c3dA1 LEU 10 HD23 -0.22 -0.02 -0.18 -0.04 0.89 0.43 1c3dA1 ILE 11 H 0.03 0.47 -0.28 -0.55 8.25 7.92 1c3dA1 ILE 11 HA 0.05 0.04 0.61 -0.75 4.18 4.13 1c3dA1 ILE 11 HB 0.13 0.07 0.18 -0.04 1.89 2.22 1c3dA1 ILE 11 HG12 0.25 0.09 -0.02 -0.04 1.49 1.77 1c3dA1 ILE 11 HG13 0.35 -0.04 -0.02 -0.04 1.21 1.45 1c3dA1 ILE 11 HG23 0.12 -0.02 -0.07 -0.04 0.93 0.91 1c3dA1 ILE 11 HD13 0.05 -0.01 -0.15 -0.04 0.88 0.73 1c3dA1 VAL 12 H 0.04 0.27 0.06 -0.55 8.24 8.06 1c3dA1 VAL 12 HA 0.05 0.11 0.82 -0.75 4.13 4.36 1c3dA1 VAL 12 HB 0.05 0.08 0.08 -0.04 2.12 2.29 1c3dA1 VAL 12 HG13 0.06 -0.05 -0.20 -0.04 0.97 0.74 1c3dA1 VAL 12 HG23 0.05 -0.03 -0.18 -0.04 0.95 0.75 1c3dA1 THR 13 H 0.05 0.13 0.09 -0.55 8.28 8.00 1c3dA1 THR 13 HA 0.05 0.16 0.70 -0.75 4.39 4.54 1c3dA1 THR 13 HB 0.04 -0.06 0.14 -0.04 4.32 4.40 1c3dA1 THR 13 HG23 0.04 0.01 -0.11 -0.04 1.22 1.12 1c3dA1 PRO 14 HA 0.05 -0.02 0.50 -0.51 4.44 4.46 1c3dA1 PRO 14 HB2 0.07 -0.02 -0.05 -0.04 2.28 2.24 1c3dA1 PRO 14 HB3 0.07 0.12 0.05 -0.04 2.02 2.22 1c3dA1 PRO 14 HG2 0.07 0.05 0.08 -0.04 2.03 2.19 1c3dA1 PRO 14 HG3 0.07 0.12 -0.32 -0.04 2.03 1.87 1c3dA1 PRO 14 HD2 0.06 0.04 0.22 -0.04 3.68 3.96 1c3dA1 PRO 14 HD3 0.06 0.36 0.36 -0.04 3.65 4.38 1c3dA1 SER 15 H 0.04 0.28 0.23 -0.55 8.46 8.47 1c3dA1 SER 15 HA 0.07 0.16 0.54 -0.75 4.49 4.50 1c3dA1 SER 15 HB2 0.06 -0.09 0.08 -0.04 3.95 3.96 1c3dA1 SER 15 HB3 0.05 0.15 -0.20 -0.04 3.93 3.89 1c3dA1 GLY 16 H 0.08 0.16 0.12 -0.55 8.43 8.24 1c3dA1 GLY 16 HA2 0.06 0.02 0.34 -0.51 4.01 3.93 1c3dA1 GLY 16 HA3 0.00 0.09 0.70 -0.51 4.01 4.29 1c3dA1 ALA 17 H -0.09 0.01 0.16 -0.55 8.40 7.94 1c3dA1 ALA 17 HA -0.39 0.32 0.54 -0.75 4.34 4.05 1c3dA1 ALA 17 HB3 -0.52 0.06 0.26 -0.04 1.41 1.17 1c3dA1 GLY 18 H -1.58 0.70 0.37 -0.55 8.43 7.37 1c3dA1 GLY 18 HA2 -0.49 0.16 0.33 -0.51 4.01 3.50 1c3dA1 GLY 18 HA3 -0.52 0.21 0.36 -0.51 4.01 3.56 1c3dA1 GLU 19 H -0.34 -0.05 -0.22 -0.55 8.60 7.44 1c3dA1 GLU 19 HA -0.04 0.26 0.87 -0.75 4.29 4.63 1c3dA1 GLU 19 HB2 -0.08 -0.07 0.15 -0.04 2.09 2.05 1c3dA1 GLU 19 HB3 -0.04 0.03 0.03 -0.04 1.99 1.97 1c3dA1 GLU 19 HG2 0.05 0.10 -0.04 -0.04 2.34 2.41 1c3dA1 GLU 19 HG3 -0.10 -0.02 -0.13 -0.04 2.34 2.05 1c3dA1 GLN 20 H -0.24 -0.02 0.02 -0.55 8.47 7.68 1c3dA1 GLN 20 HA -0.26 0.00 0.38 -0.75 4.36 3.73 1c3dA1 GLN 20 HB2 -0.11 -0.04 0.13 -0.04 2.15 2.08 1c3dA1 GLN 20 HB3 -0.10 0.15 0.10 -0.04 2.02 2.13 1c3dA1 GLN 20 HG2 -0.27 0.05 0.08 -0.04 2.40 2.22 1c3dA1 GLN 20 HG3 -0.21 -0.16 0.14 -0.04 2.39 2.12 1c3dA1 GLN 20 HE21 0.10 0.06 0.05 -0.04 6.97 7.14 1c3dA1 GLN 20 HE22 0.06 0.05 0.04 -0.04 7.69 7.80 1c3dA1 ASN 21 H -0.12 0.67 -0.36 -0.55 8.53 8.17 1c3dA1 ASN 21 HA 0.02 0.09 0.31 -0.75 4.76 4.42 1c3dA1 ASN 21 HB2 0.05 0.24 -0.25 -0.04 2.88 2.88 1c3dA1 ASN 21 HB3 0.00 0.00 -0.18 -0.04 2.79 2.58 1c3dA1 ASN 21 HD21 0.13 0.45 0.03 -0.04 7.03 7.60 1c3dA1 ASN 21 HD22 0.11 -0.05 -0.21 -0.04 7.74 7.54 1c3dA1 MET 22 H -0.01 0.21 -0.44 -0.55 8.47 7.68 1c3dA1 MET 22 HA 0.08 0.08 0.45 -0.75 4.52 4.38 1c3dA1 MET 22 HB2 0.10 0.10 0.12 -0.04 2.15 2.43 1c3dA1 MET 22 HB3 0.24 -0.05 -0.02 -0.04 2.03 2.16 1c3dA1 MET 22 HG2 -0.03 0.13 0.00 -0.04 2.63 2.69 1c3dA1 MET 22 HG3 -0.05 -0.02 0.00 -0.04 2.56 2.45 1c3dA1 MET 22 HE3 -0.17 -0.02 -0.07 -0.04 2.10 1.81 1c3dA1 ILE 23 H 0.01 0.39 -0.14 -0.55 8.25 7.96 1c3dA1 ILE 23 HA 0.09 -0.03 0.42 -0.75 4.18 3.90 1c3dA1 ILE 23 HB -0.06 0.19 0.17 -0.04 1.89 2.14 1c3dA1 ILE 23 HG12 -0.03 -0.06 0.03 -0.04 1.49 1.39 1c3dA1 ILE 23 HG13 -0.07 0.20 -0.04 -0.04 1.21 1.26 1c3dA1 ILE 23 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1c3dA1 ILE 23 HD13 -0.22 -0.05 -0.03 -0.04 0.88 0.53 1c3dA1 GLY 24 H 0.04 0.37 -0.35 -0.55 8.43 7.94 1c3dA1 GLY 24 HA2 0.06 0.04 0.44 -0.51 4.01 4.04 1c3dA1 GLY 24 HA3 0.05 0.00 0.25 -0.51 4.01 3.81 1c3dA1 MET 25 H 0.09 0.38 -0.08 -0.55 8.47 8.31 1c3dA1 MET 25 HA 0.09 0.10 0.46 -0.75 4.52 4.41 1c3dA1 MET 25 HB2 0.11 0.09 0.10 -0.04 2.15 2.41 1c3dA1 MET 25 HB3 0.12 -0.01 0.09 -0.04 2.03 2.18 1c3dA1 MET 25 HG2 0.12 -0.05 -0.05 -0.04 2.63 2.62 1c3dA1 MET 25 HG3 0.11 0.02 0.10 -0.04 2.56 2.75 1c3dA1 MET 25 HE3 0.13 0.02 -0.08 -0.04 2.10 2.13 1c3dA1 THR 26 H 0.16 0.48 -0.23 -0.55 8.28 8.14 1c3dA1 THR 26 HA 0.25 -0.02 0.31 -0.75 4.39 4.17 1c3dA1 THR 26 HB 0.22 0.15 0.13 -0.04 4.32 4.77 1c3dA1 THR 26 HG23 0.42 -0.02 -0.11 -0.04 1.22 1.47 1c3dA1 PRO 27 HA 0.05 -0.02 0.40 -0.51 4.44 4.37 1c3dA1 PRO 27 HB2 -0.02 0.24 0.10 -0.04 2.28 2.56 1c3dA1 PRO 27 HB3 0.04 -0.13 0.10 -0.04 2.02 1.99 1c3dA1 PRO 27 HG2 0.06 0.13 0.08 -0.04 2.03 2.26 1c3dA1 PRO 27 HG3 0.07 -0.04 0.07 -0.04 2.03 2.08 1c3dA1 PRO 27 HD2 0.11 0.15 -0.32 -0.04 3.68 3.58 1c3dA1 PRO 27 HD3 0.13 0.01 0.12 -0.04 3.65 3.86 1c3dA1 THR 28 H 0.06 0.27 -0.22 -0.55 8.28 7.85 1c3dA1 THR 28 HA 0.02 0.08 0.47 -0.75 4.39 4.20 1c3dA1 THR 28 HB 0.06 0.06 0.15 -0.04 4.32 4.56 1c3dA1 THR 28 HG23 0.06 -0.03 0.03 -0.04 1.22 1.24 1c3dA1 VAL 29 H 0.08 0.55 -0.02 -0.55 8.24 8.30 1c3dA1 VAL 29 HA 0.06 0.01 0.36 -0.75 4.13 3.80 1c3dA1 VAL 29 HB 0.13 0.07 0.14 -0.04 2.12 2.42 1c3dA1 VAL 29 HG13 0.06 -0.00 -0.15 -0.04 0.97 0.84 1c3dA1 VAL 29 HG23 0.09 0.02 0.01 -0.04 0.95 1.03 1c3dA1 ILE 30 H 0.04 0.54 -0.09 -0.55 8.25 8.20 1c3dA1 ILE 30 HA -0.06 0.03 0.25 -0.75 4.18 3.65 1c3dA1 ILE 30 HB -0.12 0.01 0.07 -0.04 1.89 1.81 1c3dA1 ILE 30 HG12 -0.20 0.12 0.10 -0.04 1.49 1.47 1c3dA1 ILE 30 HG13 0.03 -0.05 -0.08 -0.04 1.21 1.06 1c3dA1 ILE 30 HG23 0.00 0.03 -0.19 -0.04 0.93 0.73 1c3dA1 ILE 30 HD13 -0.71 -0.02 -0.05 -0.04 0.88 0.06 1c3dA1 ALA 31 H -0.07 0.61 -0.23 -0.55 8.40 8.16 1c3dA1 ALA 31 HA -0.28 0.00 0.40 -0.75 4.34 3.70 1c3dA1 ALA 31 HB3 -0.20 0.02 0.03 -0.04 1.41 1.22 1c3dA1 VAL 32 H 0.03 0.64 -0.10 -0.55 8.24 8.26 1c3dA1 VAL 32 HA 0.29 -0.06 0.35 -0.75 4.13 3.95 1c3dA1 VAL 32 HB 0.11 0.14 0.15 -0.04 2.12 2.48 1c3dA1 VAL 32 HG13 0.18 -0.03 -0.08 -0.04 0.97 1.00 1c3dA1 VAL 32 HG23 0.17 0.04 0.00 -0.04 0.95 1.12 1c3dA1 HIS 33 H 0.15 0.65 -0.10 -0.55 8.41 8.57 1c3dA1 HIS 33 HA 0.03 -0.01 0.35 -0.75 4.63 4.24 1c3dA1 HIS 33 HB2 -0.01 0.03 0.05 -0.04 3.26 3.30 1c3dA1 HIS 33 HB3 -0.02 0.10 0.13 -0.04 3.20 3.36 1c3dA1 HIS 33 HD2 0.02 0.06 -0.13 -0.04 6.97 6.86 1c3dA1 HIS 33 HE1 0.01 0.00 0.00 -0.04 7.75 7.73 1c3dA1 TYR 34 H 0.15 0.65 -0.18 -0.55 8.29 8.36 1c3dA1 TYR 34 HA -0.11 0.02 0.45 -0.75 4.56 4.17 1c3dA1 TYR 34 HB2 0.07 0.05 0.12 -0.04 3.06 3.26 1c3dA1 TYR 34 HB3 -0.18 0.06 0.16 -0.04 2.98 2.98 1c3dA1 TYR 34 HD2 -0.03 0.02 -0.06 -0.04 7.15 7.04 1c3dA1 TYR 34 HE2 0.09 0.09 -0.13 -0.04 6.85 6.86 1c3dA1 LEU 35 H -0.21 0.75 -0.06 -0.55 8.37 8.31 1c3dA1 LEU 35 HA -0.59 -0.01 0.37 -0.75 4.35 3.36 1c3dA1 LEU 35 HB2 -0.78 0.13 0.08 -0.04 1.64 1.04 1c3dA1 LEU 35 HB3 -2.06 -0.19 -0.13 -0.04 1.64 -0.78 1c3dA1 LEU 35 HG -0.61 0.19 0.00 -0.04 1.64 1.19 1c3dA1 LEU 35 HD13 -2.07 -0.03 -0.18 -0.04 0.93 -1.40 1c3dA1 LEU 35 HD23 -0.65 -0.02 -0.11 -0.04 0.89 0.07 1c3dA1 ASP 36 H -0.02 0.69 -0.20 -0.55 8.40 8.32 1c3dA1 ASP 36 HA 0.27 -0.08 0.46 -0.75 4.63 4.52 1c3dA1 ASP 36 HB2 -0.00 0.21 0.22 -0.04 2.71 3.09 1c3dA1 ASP 36 HB3 0.02 -0.02 0.00 -0.04 2.70 2.66 1c3dA1 GLU 37 H -0.21 0.58 0.03 -0.55 8.60 8.46 1c3dA1 GLU 37 HA -0.11 0.03 0.38 -0.75 4.29 3.84 1c3dA1 GLU 37 HB2 -0.25 0.05 0.17 -0.04 2.09 2.01 1c3dA1 GLU 37 HB3 -0.14 0.04 0.06 -0.04 1.99 1.91 1c3dA1 GLU 37 HG2 -0.34 0.06 0.11 -0.04 2.34 2.12 1c3dA1 GLU 37 HG3 -0.26 -0.01 0.01 -0.04 2.34 2.05 1c3dA1 THR 38 H -0.35 0.49 -0.23 -0.55 8.28 7.64 1c3dA1 THR 38 HA -0.18 0.17 0.67 -0.75 4.39 4.30 1c3dA1 THR 38 HB -0.26 -0.05 0.08 -0.04 4.32 4.05 1c3dA1 THR 38 HG23 -0.58 0.01 -0.02 -0.04 1.22 0.60 1c3dA1 GLU 39 H -0.13 0.42 -0.58 -0.55 8.60 7.75 1c3dA1 GLU 39 HA -0.01 0.01 0.40 -0.75 4.29 3.94 1c3dA1 GLU 39 HB2 -0.05 0.15 -0.11 -0.04 2.09 2.04 1c3dA1 GLU 39 HB3 -0.01 -0.16 0.23 -0.04 1.99 2.01 1c3dA1 GLU 39 HG2 -0.03 0.24 0.01 -0.04 2.34 2.52 1c3dA1 GLU 39 HG3 -0.04 0.03 -0.06 -0.04 2.34 2.23 1c3dA1 GLN 40 H -0.28 0.59 0.00 -0.55 8.47 8.23 1c3dA1 GLN 40 HA -0.07 0.22 0.92 -0.75 4.36 4.67 1c3dA1 GLN 40 HB2 -0.36 0.04 0.01 -0.04 2.15 1.80 1c3dA1 GLN 40 HB3 -0.14 -0.17 0.12 -0.04 2.02 1.79 1c3dA1 GLN 40 HG2 -0.09 0.02 -0.09 -0.04 2.40 2.20 1c3dA1 GLN 40 HG3 -0.21 0.18 -0.30 -0.04 2.39 2.02 1c3dA1 GLN 40 HE21 0.03 0.33 -0.12 -0.04 6.97 7.17 1c3dA1 GLN 40 HE22 -0.33 0.03 -0.10 -0.04 7.69 7.25 1c3dA1 TRP 41 H 0.05 0.26 -0.15 -0.55 7.97 7.59 1c3dA1 TRP 41 HA 0.04 0.10 0.30 -0.75 4.62 4.30 1c3dA1 TRP 41 HB2 -0.03 0.08 0.06 -0.04 3.23 3.30 1c3dA1 TRP 41 HB3 0.00 -0.07 0.00 -0.04 3.23 3.13 1c3dA1 TRP 41 HD1 -0.08 0.10 -0.08 -0.04 7.22 7.11 1c3dA1 TRP 41 HE1 -0.12 0.12 -0.11 -0.04 10.20 10.05 1c3dA1 TRP 41 HE3 0.11 -0.12 -0.20 -0.04 7.59 7.34 1c3dA1 TRP 41 HZ2 -0.19 0.03 -0.02 -0.04 7.44 7.22 1c3dA1 TRP 41 HZ3 0.17 0.03 -0.22 -0.04 7.13 7.07 1c3dA1 TRP 41 HH2 -0.23 0.05 -0.15 -0.04 7.19 6.81 1c3dA1 GLU 42 H 0.14 0.24 -0.26 -0.55 8.60 8.17 1c3dA1 GLU 42 HA 0.14 -0.01 0.58 -0.75 4.29 4.25 1c3dA1 GLU 42 HB2 0.06 0.08 0.08 -0.04 2.09 2.28 1c3dA1 GLU 42 HB3 0.06 0.04 0.02 -0.04 1.99 2.08 1c3dA1 GLU 42 HG2 0.07 -0.03 0.04 -0.04 2.34 2.38 1c3dA1 GLU 42 HG3 0.10 -0.02 0.01 -0.04 2.34 2.38 1c3dA1 LYS 43 H 0.06 0.20 -0.21 -0.55 8.42 7.91 1c3dA1 LYS 43 HA 0.03 0.15 0.58 -0.75 4.32 4.34 1c3dA1 LYS 43 HB2 0.01 0.05 0.07 -0.04 1.87 1.97 1c3dA1 LYS 43 HB3 0.01 -0.02 0.16 -0.04 1.79 1.90 1c3dA1 LYS 43 HG2 0.02 -0.05 0.01 -0.04 1.46 1.40 1c3dA1 LYS 43 HG3 0.01 0.06 0.04 -0.04 1.46 1.52 1c3dA1 LYS 43 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1c3dA1 LYS 43 HD3 0.02 0.02 -0.22 -0.04 1.68 1.46 1c3dA1 LYS 43 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 1c3dA1 LYS 43 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1c3dA1 PHE 44 H 0.19 -0.01 -0.67 -0.55 8.34 7.30 1c3dA1 PHE 44 HA -0.06 0.12 0.73 -0.75 4.62 4.66 1c3dA1 PHE 44 HB2 -0.30 0.04 -0.10 -0.04 3.15 2.75 1c3dA1 PHE 44 HB3 -0.13 -0.04 -0.06 -0.04 3.06 2.79 1c3dA1 PHE 44 HD2 0.05 -0.03 -0.20 -0.04 7.28 7.06 1c3dA1 PHE 44 HE2 0.04 -0.03 -0.18 -0.04 7.38 7.16 1c3dA1 PHE 44 HZ -0.03 0.03 -0.15 -0.04 7.32 7.13 1c3dA1 GLY 45 H 0.30 0.31 -0.09 -0.55 8.43 8.40 1c3dA1 GLY 45 HA2 0.12 0.02 0.39 -0.51 4.01 4.03 1c3dA1 GLY 45 HA3 0.10 0.21 0.86 -0.51 4.01 4.67 1c3dA1 LEU 46 H 0.20 0.21 0.24 -0.55 8.37 8.47 1c3dA1 LEU 46 HA 0.24 0.06 0.42 -0.75 4.35 4.31 1c3dA1 LEU 46 HB2 0.14 0.04 0.05 -0.04 1.64 1.83 1c3dA1 LEU 46 HB3 0.06 0.01 0.07 -0.04 1.64 1.74 1c3dA1 LEU 46 HG -0.08 -0.02 -0.01 -0.04 1.64 1.50 1c3dA1 LEU 46 HD13 -0.09 -0.01 0.03 -0.04 0.93 0.82 1c3dA1 LEU 46 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1c3dA1 GLU 47 H 0.09 0.11 -0.38 -0.55 8.60 7.86 1c3dA1 GLU 47 HA -0.01 0.09 0.49 -0.75 4.29 4.11 1c3dA1 GLU 47 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 1c3dA1 GLU 47 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 1c3dA1 GLU 47 HG2 0.03 0.04 0.01 -0.04 2.34 2.37 1c3dA1 GLU 47 HG3 0.05 -0.13 0.01 -0.04 2.34 2.23 1c3dA1 LYS 48 H 0.18 0.60 -0.39 -0.55 8.42 8.25 1c3dA1 LYS 48 HA 0.11 0.12 0.76 -0.75 4.32 4.55 1c3dA1 LYS 48 HB2 0.66 0.13 -0.00 -0.04 1.87 2.62 1c3dA1 LYS 48 HB3 0.36 -0.03 0.06 -0.04 1.79 2.14 1c3dA1 LYS 48 HG2 0.10 -0.05 -0.08 -0.04 1.46 1.39 1c3dA1 LYS 48 HG3 0.16 -0.03 -0.00 -0.04 1.46 1.55 1c3dA1 LYS 48 HD2 -0.15 0.18 -0.04 -0.04 1.69 1.64 1c3dA1 LYS 48 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.65 1c3dA1 LYS 48 HE2 -0.02 -0.07 -0.00 -0.04 2.99 2.85 1c3dA1 LYS 48 HE3 -0.08 0.01 0.06 -0.04 2.99 2.94 1c3dA1 ARG 49 H -0.18 0.36 -0.10 -0.55 8.46 7.98 1c3dA1 ARG 49 HA -0.36 0.10 0.40 -0.75 4.34 3.73 1c3dA1 ARG 49 HB2 -1.92 0.00 0.11 -0.04 1.90 0.06 1c3dA1 ARG 49 HB3 -0.67 0.07 0.12 -0.04 1.80 1.28 1c3dA1 ARG 49 HG2 -0.54 -0.02 -0.11 -0.04 1.67 0.97 1c3dA1 ARG 49 HG3 -1.03 -0.00 0.04 -0.04 1.67 0.65 1c3dA1 ARG 49 HD2 -2.52 -0.03 0.00 -0.04 3.22 0.63 1c3dA1 ARG 49 HD3 -0.79 0.01 -0.00 -0.04 3.22 2.40 1c3dA1 GLN 50 H -0.15 0.21 -0.11 -0.55 8.47 7.87 1c3dA1 GLN 50 HA -0.12 0.10 0.39 -0.75 4.36 3.98 1c3dA1 GLN 50 HB2 -0.09 0.03 0.09 -0.04 2.15 2.14 1c3dA1 GLN 50 HB3 -0.05 0.03 0.01 -0.04 2.02 1.97 1c3dA1 GLN 50 HG2 -0.05 0.02 -0.01 -0.04 2.40 2.32 1c3dA1 GLN 50 HG3 -0.04 -0.01 -0.13 -0.04 2.39 2.17 1c3dA1 GLN 50 HE21 -0.05 0.05 0.02 -0.04 6.97 6.94 1c3dA1 GLN 50 HE22 -0.04 -0.02 0.01 -0.04 7.69 7.60 1c3dA1 GLY 51 H -0.02 0.19 -0.31 -0.55 8.43 7.74 1c3dA1 GLY 51 HA2 0.00 0.05 0.48 -0.51 4.01 4.04 1c3dA1 GLY 51 HA3 0.02 0.11 0.26 -0.51 4.01 3.89 1c3dA1 ALA 52 H 0.01 0.32 -0.26 -0.55 8.40 7.92 1c3dA1 ALA 52 HA 0.06 0.04 0.41 -0.75 4.34 4.09 1c3dA1 ALA 52 HB3 0.10 0.06 0.11 -0.04 1.41 1.64 1c3dA1 LEU 53 H -0.05 0.57 -0.08 -0.55 8.37 8.26 1c3dA1 LEU 53 HA -0.02 0.04 0.39 -0.75 4.35 4.00 1c3dA1 LEU 53 HB2 -0.08 0.07 0.17 -0.04 1.64 1.76 1c3dA1 LEU 53 HB3 -0.05 -0.02 -0.01 -0.04 1.64 1.51 1c3dA1 LEU 53 HG -0.09 0.03 0.06 -0.04 1.64 1.59 1c3dA1 LEU 53 HD13 -0.04 0.01 0.03 -0.04 0.93 0.89 1c3dA1 LEU 53 HD23 -0.15 -0.03 -0.02 -0.04 0.89 0.66 1c3dA1 GLU 54 H -0.01 0.37 -0.36 -0.55 8.60 8.05 1c3dA1 GLU 54 HA -0.00 0.02 0.51 -0.75 4.29 4.06 1c3dA1 GLU 54 HB2 0.00 0.13 0.21 -0.04 2.09 2.40 1c3dA1 GLU 54 HB3 0.01 -0.06 0.05 -0.04 1.99 1.95 1c3dA1 GLU 54 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 1c3dA1 GLU 54 HG3 -0.02 0.06 0.06 -0.04 2.34 2.40 1c3dA1 LEU 55 H 0.02 0.57 -0.10 -0.55 8.37 8.32 1c3dA1 LEU 55 HA 0.04 -0.02 0.42 -0.75 4.35 4.03 1c3dA1 LEU 55 HB2 0.05 0.14 0.17 -0.04 1.64 1.96 1c3dA1 LEU 55 HB3 0.05 0.10 0.09 -0.04 1.64 1.84 1c3dA1 LEU 55 HG 0.04 0.22 0.02 -0.04 1.64 1.88 1c3dA1 LEU 55 HD13 0.05 -0.01 -0.33 -0.04 0.93 0.59 1c3dA1 LEU 55 HD23 0.04 -0.05 0.00 -0.04 0.89 0.84 1c3dA1 ILE 56 H 0.03 0.50 -0.26 -0.55 8.25 7.96 1c3dA1 ILE 56 HA 0.06 0.02 0.47 -0.75 4.18 3.97 1c3dA1 ILE 56 HB 0.00 0.14 0.11 -0.04 1.89 2.11 1c3dA1 ILE 56 HG12 0.05 -0.09 -0.10 -0.04 1.49 1.31 1c3dA1 ILE 56 HG13 0.04 0.37 0.02 -0.04 1.21 1.59 1c3dA1 ILE 56 HG23 0.00 -0.03 -0.11 -0.04 0.93 0.75 1c3dA1 ILE 56 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 1c3dA1 LYS 57 H 0.02 0.58 -0.15 -0.55 8.42 8.32 1c3dA1 LYS 57 HA 0.05 -0.03 0.37 -0.75 4.32 3.96 1c3dA1 LYS 57 HB2 -0.00 0.09 0.16 -0.04 1.87 2.08 1c3dA1 LYS 57 HB3 0.02 0.12 0.18 -0.04 1.79 2.08 1c3dA1 LYS 57 HG2 0.06 -0.05 -0.08 -0.04 1.46 1.36 1c3dA1 LYS 57 HG3 0.05 -0.04 0.08 -0.04 1.46 1.50 1c3dA1 LYS 57 HD2 -0.01 0.01 0.03 -0.04 1.69 1.69 1c3dA1 LYS 57 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1c3dA1 LYS 57 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.96 1c3dA1 LYS 57 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1c3dA1 LYS 58 H 0.04 0.66 -0.19 -0.55 8.42 8.37 1c3dA1 LYS 58 HA 0.05 -0.05 0.37 -0.75 4.32 3.93 1c3dA1 LYS 58 HB2 0.04 0.05 0.13 -0.04 1.87 2.04 1c3dA1 LYS 58 HB3 0.05 0.27 0.25 -0.04 1.79 2.33 1c3dA1 LYS 58 HG2 0.05 0.02 -0.08 -0.04 1.46 1.42 1c3dA1 LYS 58 HG3 0.04 -0.08 0.05 -0.04 1.46 1.42 1c3dA1 LYS 58 HD2 0.04 -0.04 0.01 -0.04 1.69 1.66 1c3dA1 LYS 58 HD3 0.05 0.04 0.06 -0.04 1.68 1.78 1c3dA1 LYS 58 HE2 0.04 -0.06 -0.00 -0.04 2.99 2.92 1c3dA1 LYS 58 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.92 1c3dA1 GLY 59 H 0.08 0.54 -0.21 -0.55 8.43 8.29 1c3dA1 GLY 59 HA2 0.09 -0.03 0.29 -0.51 4.01 3.85 1c3dA1 GLY 59 HA3 0.11 0.06 0.32 -0.51 4.01 3.98 1c3dA1 TYR 60 H 0.16 0.61 -0.10 -0.55 8.29 8.41 1c3dA1 TYR 60 HA 0.03 -0.03 0.36 -0.75 4.56 4.17 1c3dA1 TYR 60 HB2 -0.26 0.00 0.05 -0.04 3.06 2.81 1c3dA1 TYR 60 HB3 -0.11 0.11 0.17 -0.04 2.98 3.11 1c3dA1 TYR 60 HD2 -0.86 0.01 -0.03 -0.04 7.15 6.24 1c3dA1 TYR 60 HE2 -0.25 -0.02 0.01 -0.04 6.85 6.55 1c3dA1 THR 61 H 0.08 0.74 -0.03 -0.55 8.28 8.52 1c3dA1 THR 61 HA -0.23 -0.02 0.39 -0.75 4.39 3.77 1c3dA1 THR 61 HB 0.02 0.09 0.11 -0.04 4.32 4.50 1c3dA1 THR 61 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.08 1c3dA1 GLN 62 H 0.04 0.66 -0.16 -0.55 8.47 8.47 1c3dA1 GLN 62 HA 0.03 -0.01 0.42 -0.75 4.36 4.05 1c3dA1 GLN 62 HB2 0.10 0.12 0.08 -0.04 2.15 2.41 1c3dA1 GLN 62 HB3 0.16 -0.08 -0.03 -0.04 2.02 2.03 1c3dA1 GLN 62 HG2 0.06 -0.10 0.02 -0.04 2.40 2.34 1c3dA1 GLN 62 HG3 0.05 0.15 0.08 -0.04 2.39 2.64 1c3dA1 GLN 62 HE21 0.07 0.41 -0.36 -0.04 6.97 7.05 1c3dA1 GLN 62 HE22 0.09 -0.04 -0.22 -0.04 7.69 7.48 1c3dA1 GLN 63 H 0.10 0.62 -0.23 -0.55 8.47 8.41 1c3dA1 GLN 63 HA 0.31 -0.06 0.24 -0.75 4.36 4.10 1c3dA1 GLN 63 HB2 0.19 0.11 0.06 -0.04 2.15 2.47 1c3dA1 GLN 63 HB3 0.28 0.12 0.08 -0.04 2.02 2.47 1c3dA1 GLN 63 HG2 -0.23 -0.03 -0.06 -0.04 2.40 2.04 1c3dA1 GLN 63 HG3 -0.05 -0.02 -0.14 -0.04 2.39 2.14 1c3dA1 GLN 63 HE21 -0.04 0.26 0.10 -0.04 6.97 7.25 1c3dA1 GLN 63 HE22 -0.26 -0.04 -0.05 -0.04 7.69 7.30 1c3dA1 LEU 64 H -0.03 0.49 -0.25 -0.55 8.37 8.03 1c3dA1 LEU 64 HA 0.16 -0.02 0.31 -0.75 4.35 4.05 1c3dA1 LEU 64 HB2 -0.12 0.20 0.11 -0.04 1.64 1.79 1c3dA1 LEU 64 HB3 -0.07 -0.06 0.09 -0.04 1.64 1.55 1c3dA1 LEU 64 HG -0.60 0.33 0.07 -0.04 1.64 1.40 1c3dA1 LEU 64 HD13 -0.31 -0.03 0.01 -0.04 0.93 0.56 1c3dA1 LEU 64 HD23 -0.03 -0.04 -0.01 -0.04 0.89 0.77 1c3dA1 ALA 65 H -0.05 0.47 -0.53 -0.55 8.40 7.75 1c3dA1 ALA 65 HA -0.20 0.03 0.40 -0.75 4.34 3.82 1c3dA1 ALA 65 HB3 -0.44 0.01 0.10 -0.04 1.41 1.04 1c3dA1 PHE 66 H 0.14 0.65 -0.32 -0.55 8.34 8.25 1c3dA1 PHE 66 HA -0.01 0.09 0.79 -0.75 4.62 4.73 1c3dA1 PHE 66 HB2 0.15 0.11 0.10 -0.04 3.15 3.46 1c3dA1 PHE 66 HB3 0.04 0.01 0.15 -0.04 3.06 3.22 1c3dA1 PHE 66 HD2 0.04 0.02 -0.05 -0.04 7.28 7.26 1c3dA1 PHE 66 HE2 0.07 0.02 0.01 -0.04 7.38 7.45 1c3dA1 PHE 66 HZ 0.05 -0.03 -0.02 -0.04 7.32 7.29 1c3dA1 ARG 67 H -0.07 0.43 -0.32 -0.55 8.46 7.95 1c3dA1 ARG 67 HA -1.29 0.07 0.53 -0.75 4.34 2.90 1c3dA1 ARG 67 HB2 -0.19 -0.08 0.06 -0.04 1.90 1.64 1c3dA1 ARG 67 HB3 -0.17 0.12 0.17 -0.04 1.80 1.88 1c3dA1 ARG 67 HG2 -0.32 0.15 -0.24 -0.04 1.67 1.21 1c3dA1 ARG 67 HG3 -0.67 0.02 -0.09 -0.04 1.67 0.89 1c3dA1 ARG 67 HD2 0.04 -0.07 -0.01 -0.04 3.22 3.14 1c3dA1 ARG 67 HD3 -0.07 -0.01 -0.03 -0.04 3.22 3.07 1c3dA1 GLN 68 H -0.52 0.73 0.25 -0.55 8.47 8.38 1c3dA1 GLN 68 HA -0.16 0.18 0.55 -0.75 4.36 4.18 1c3dA1 GLN 68 HB2 -0.30 -0.14 0.04 -0.04 2.15 1.71 1c3dA1 GLN 68 HB3 -0.15 -0.00 0.12 -0.04 2.02 1.95 1c3dA1 GLN 68 HG2 -0.09 0.02 -0.10 -0.04 2.40 2.19 1c3dA1 GLN 68 HG3 -0.20 0.12 -0.05 -0.04 2.39 2.22 1c3dA1 GLN 68 HE21 0.01 0.54 -0.10 -0.04 6.97 7.38 1c3dA1 GLN 68 HE22 0.02 -0.11 -0.15 -0.04 7.69 7.40 1c3dA1 PRO 69 HA -0.08 0.12 0.45 -0.51 4.44 4.42 1c3dA1 PRO 69 HB2 -0.04 0.00 0.03 -0.04 2.28 2.23 1c3dA1 PRO 69 HB3 -0.03 0.04 0.10 -0.04 2.02 2.08 1c3dA1 PRO 69 HG2 -0.04 0.04 0.08 -0.04 2.03 2.07 1c3dA1 PRO 69 HG3 -0.05 0.08 0.09 -0.04 2.03 2.10 1c3dA1 PRO 69 HD2 -0.08 0.08 0.20 -0.04 3.68 3.84 1c3dA1 PRO 69 HD3 -0.08 0.19 0.22 -0.04 3.65 3.94 1c3dA1 SER 70 H -0.15 0.05 -0.41 -0.55 8.46 7.41 1c3dA1 SER 70 HA 0.00 0.16 0.48 -0.75 4.49 4.38 1c3dA1 SER 70 HB2 -0.00 0.06 0.07 -0.04 3.95 4.04 1c3dA1 SER 70 HB3 -0.02 0.02 0.03 -0.04 3.93 3.92 1c3dA1 SER 71 H -0.21 0.61 -0.51 -0.55 8.46 7.80 1c3dA1 SER 71 HA -0.22 0.08 0.21 -0.75 4.49 3.80 1c3dA1 SER 71 HB2 0.02 0.34 -0.03 -0.04 3.95 4.24 1c3dA1 SER 71 HB3 0.01 -0.13 -0.19 -0.04 3.93 3.58 1c3dA1 ALA 72 H -0.59 -0.09 -0.52 -0.55 8.40 6.66 1c3dA1 ALA 72 HA -0.54 0.16 0.60 -0.75 4.34 3.81 1c3dA1 ALA 72 HB3 -1.81 -0.01 -0.06 -0.04 1.41 -0.50 1c3dA1 PHE 73 H -0.16 0.15 0.18 -0.55 8.34 7.96 1c3dA1 PHE 73 HA -0.12 0.43 1.07 -0.75 4.62 5.25 1c3dA1 PHE 73 HB2 -0.11 -0.12 -0.08 -0.04 3.15 2.79 1c3dA1 PHE 73 HB3 -0.07 0.03 -0.08 -0.04 3.06 2.89 1c3dA1 PHE 73 HD2 -0.07 -0.03 -0.16 -0.04 7.28 6.97 1c3dA1 PHE 73 HE2 -0.03 0.10 -0.19 -0.04 7.38 7.22 1c3dA1 PHE 73 HZ 0.04 -0.03 -0.13 -0.04 7.32 7.16 1c3dA1 ALA 74 H 0.09 0.58 0.21 -0.55 8.40 8.72 1c3dA1 ALA 74 HA 0.04 -0.01 0.63 -0.75 4.34 4.25 1c3dA1 ALA 74 HB3 0.03 0.03 -0.21 -0.04 1.41 1.22 1c3dA1 ALA 75 H -0.07 0.17 0.11 -0.55 8.40 8.07 1c3dA1 ALA 75 HA -0.45 -0.13 0.44 -0.75 4.34 3.44 1c3dA1 ALA 75 HB3 -0.46 -0.00 0.14 -0.04 1.41 1.05 1c3dA1 PHE 76 H 0.03 0.18 -0.07 -0.55 8.34 7.93 1c3dA1 PHE 76 HA 0.23 0.21 0.86 -0.75 4.62 5.16 1c3dA1 PHE 76 HB2 0.06 -0.03 0.04 -0.04 3.15 3.17 1c3dA1 PHE 76 HB3 0.10 0.05 0.08 -0.04 3.06 3.25 1c3dA1 PHE 76 HD2 0.08 0.05 0.02 -0.04 7.28 7.39 1c3dA1 PHE 76 HE2 0.03 0.02 0.01 -0.04 7.38 7.40 1c3dA1 PHE 76 HZ 0.03 0.01 0.01 -0.04 7.32 7.33 1c3dA1 VAL 77 H 0.33 0.20 0.13 -0.55 8.24 8.35 1c3dA1 VAL 77 HA 0.11 0.16 0.31 -0.75 4.13 3.95 1c3dA1 VAL 77 HB 0.03 0.06 0.07 -0.04 2.12 2.23 1c3dA1 VAL 77 HG13 0.04 0.02 0.08 -0.04 0.97 1.07 1c3dA1 VAL 77 HG23 0.08 -0.01 -0.03 -0.04 0.95 0.94 1c3dA1 LYS 78 H 0.16 -0.06 -0.38 -0.55 8.42 7.58 1c3dA1 LYS 78 HA 0.05 0.24 0.78 -0.75 4.32 4.63 1c3dA1 LYS 78 HB2 0.06 -0.08 -0.01 -0.04 1.87 1.80 1c3dA1 LYS 78 HB3 0.04 0.02 0.07 -0.04 1.79 1.88 1c3dA1 LYS 78 HG2 0.03 0.07 -0.01 -0.04 1.46 1.50 1c3dA1 LYS 78 HG3 0.04 -0.05 -0.12 -0.04 1.46 1.29 1c3dA1 LYS 78 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 1c3dA1 LYS 78 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1c3dA1 LYS 78 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1c3dA1 LYS 78 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1c3dA1 ARG 79 H 0.15 0.38 -0.23 -0.55 8.46 8.20 1c3dA1 ARG 79 HA 0.09 0.09 0.64 -0.75 4.34 4.40 1c3dA1 ARG 79 HB2 0.24 -0.11 0.07 -0.04 1.90 2.06 1c3dA1 ARG 79 HB3 0.14 -0.03 0.10 -0.04 1.80 1.97 1c3dA1 ARG 79 HG2 0.09 0.35 -0.07 -0.04 1.67 2.00 1c3dA1 ARG 79 HG3 0.11 0.01 0.08 -0.04 1.67 1.83 1c3dA1 ARG 79 HD2 0.22 -0.04 0.05 -0.04 3.22 3.41 1c3dA1 ARG 79 HD3 0.09 -0.32 0.08 -0.04 3.22 3.02 1c3dA1 ALA 80 H 0.07 0.06 0.12 -0.55 8.40 8.11 1c3dA1 ALA 80 HA 0.06 0.12 0.38 -0.75 4.34 4.14 1c3dA1 ALA 80 HB3 0.08 0.00 0.05 -0.04 1.41 1.51 1c3dA1 PRO 81 HA -0.02 0.04 0.29 -0.51 4.44 4.25 1c3dA1 PRO 81 HB2 -0.49 0.00 -0.14 -0.04 2.28 1.61 1c3dA1 PRO 81 HB3 -0.31 0.01 -0.12 -0.04 2.02 1.56 1c3dA1 PRO 81 HG2 0.31 -0.01 0.01 -0.04 2.03 2.31 1c3dA1 PRO 81 HG3 0.03 0.05 -0.01 -0.04 2.03 2.05 1c3dA1 PRO 81 HD2 0.10 0.06 0.17 -0.04 3.68 3.96 1c3dA1 PRO 81 HD3 -0.00 0.21 0.12 -0.04 3.65 3.93 1c3dA1 SER 82 H 0.07 0.51 0.34 -0.55 8.46 8.84 1c3dA1 SER 82 HA 0.21 0.10 0.90 -0.75 4.49 4.95 1c3dA1 SER 82 HB2 0.14 0.43 0.12 -0.04 3.95 4.59 1c3dA1 SER 82 HB3 0.15 0.02 0.21 -0.04 3.93 4.27 1c3dA1 THR 83 H 0.29 0.10 0.17 -0.55 8.28 8.30 1c3dA1 THR 83 HA 0.54 0.17 0.40 -0.75 4.39 4.74 1c3dA1 THR 83 HB 0.22 -0.19 0.08 -0.04 4.32 4.38 1c3dA1 THR 83 HG23 0.14 0.03 -0.17 -0.04 1.22 1.17 1c3dA1 TRP 84 H 0.34 0.04 -0.08 -0.55 7.97 7.73 1c3dA1 TRP 84 HA 0.12 0.15 0.30 -0.75 4.62 4.43 1c3dA1 TRP 84 HB2 -0.06 0.05 0.05 -0.04 3.23 3.23 1c3dA1 TRP 84 HB3 -0.04 -0.12 0.06 -0.04 3.23 3.09 1c3dA1 TRP 84 HD1 -0.50 0.04 -0.05 -0.04 7.22 6.67 1c3dA1 TRP 84 HE1 -1.33 0.06 -0.05 -0.04 10.20 8.84 1c3dA1 TRP 84 HE3 -0.06 -0.09 -0.26 -0.04 7.59 7.14 1c3dA1 TRP 84 HZ2 -0.52 0.05 -0.05 -0.04 7.44 6.88 1c3dA1 TRP 84 HZ3 -0.14 -0.01 -0.12 -0.04 7.13 6.81 1c3dA1 TRP 84 HH2 -0.85 0.08 -0.12 -0.04 7.19 6.25 1c3dA1 LEU 85 H 0.44 0.03 -0.21 -0.55 8.37 8.08 1c3dA1 LEU 85 HA 0.12 0.03 0.26 -0.75 4.35 4.00 1c3dA1 LEU 85 HB2 0.32 -0.12 0.03 -0.04 1.64 1.82 1c3dA1 LEU 85 HB3 0.17 0.16 0.01 -0.04 1.64 1.93 1c3dA1 LEU 85 HG 0.01 0.07 -0.26 -0.04 1.64 1.41 1c3dA1 LEU 85 HD13 0.20 0.01 0.00 -0.04 0.93 1.10 1c3dA1 LEU 85 HD23 0.05 0.03 -0.41 -0.04 0.89 0.52 1c3dA1 THR 86 H 0.14 0.52 -0.25 -0.55 8.28 8.15 1c3dA1 THR 86 HA 0.00 0.02 0.39 -0.75 4.39 4.05 1c3dA1 THR 86 HB 0.33 0.10 0.16 -0.04 4.32 4.88 1c3dA1 THR 86 HG23 0.24 0.03 -0.00 -0.04 1.22 1.44 1c3dA1 ALA 87 H -0.00 0.54 -0.12 -0.55 8.40 8.28 1c3dA1 ALA 87 HA -0.15 0.05 0.37 -0.75 4.34 3.86 1c3dA1 ALA 87 HB3 -0.12 0.02 0.08 -0.04 1.41 1.35 1c3dA1 TYR 88 H -0.33 0.56 -0.17 -0.55 8.29 7.80 1c3dA1 TYR 88 HA -0.43 0.03 0.39 -0.75 4.56 3.79 1c3dA1 TYR 88 HB2 -1.62 -0.02 -0.00 -0.04 3.06 1.37 1c3dA1 TYR 88 HB3 -0.61 0.07 0.06 -0.04 2.98 2.47 1c3dA1 TYR 88 HD2 -0.13 0.01 -0.07 -0.04 7.15 6.92 1c3dA1 TYR 88 HE2 -0.20 0.03 -0.10 -0.04 6.85 6.53 1c3dA1 VAL 89 H -0.37 0.62 -0.11 -0.55 8.24 7.83 1c3dA1 VAL 89 HA -0.76 -0.03 0.37 -0.75 4.13 2.96 1c3dA1 VAL 89 HB -0.69 0.19 0.17 -0.04 2.12 1.75 1c3dA1 VAL 89 HG13 -1.70 -0.01 -0.13 -0.04 0.97 -0.91 1c3dA1 VAL 89 HG23 -0.81 0.01 -0.01 -0.04 0.95 0.10 1c3dA1 VAL 90 H -0.34 0.45 -0.30 -0.55 8.24 7.51 1c3dA1 VAL 90 HA -0.17 -0.03 0.24 -0.75 4.13 3.42 1c3dA1 VAL 90 HB -0.20 0.15 0.13 -0.04 2.12 2.15 1c3dA1 VAL 90 HG13 -0.08 -0.01 -0.17 -0.04 0.97 0.67 1c3dA1 VAL 90 HG23 -0.07 0.09 -0.03 -0.04 0.95 0.90 1c3dA1 LYS 91 H -0.37 0.47 -0.16 -0.55 8.42 7.81 1c3dA1 LYS 91 HA -0.19 0.04 0.32 -0.75 4.32 3.73 1c3dA1 LYS 91 HB2 -0.44 0.04 0.10 -0.04 1.87 1.53 1c3dA1 LYS 91 HB3 -0.60 0.04 0.15 -0.04 1.79 1.34 1c3dA1 LYS 91 HG2 -0.20 0.01 -0.12 -0.04 1.46 1.12 1c3dA1 LYS 91 HG3 -0.21 0.01 -0.05 -0.04 1.46 1.17 1c3dA1 LYS 91 HD2 -0.58 -0.02 -0.07 -0.04 1.69 0.98 1c3dA1 LYS 91 HD3 -0.58 -0.01 -0.11 -0.04 1.68 0.94 1c3dA1 LYS 91 HE2 -0.45 0.02 -0.07 -0.04 2.99 2.46 1c3dA1 LYS 91 HE3 0.26 -0.09 -0.07 -0.04 2.99 3.06 1c3dA1 VAL 92 H -0.56 0.62 -0.11 -0.55 8.24 7.64 1c3dA1 VAL 92 HA 0.07 0.04 0.43 -0.75 4.13 3.91 1c3dA1 VAL 92 HB -0.30 0.06 0.10 -0.04 2.12 1.93 1c3dA1 VAL 92 HG13 0.14 -0.02 -0.16 -0.04 0.97 0.89 1c3dA1 VAL 92 HG23 -0.91 0.01 -0.01 -0.04 0.95 -0.00 1c3dA1 PHE 93 H -0.00 0.73 0.01 -0.55 8.34 8.53 1c3dA1 PHE 93 HA -0.05 -0.03 0.32 -0.75 4.62 4.11 1c3dA1 PHE 93 HB2 -0.07 0.14 0.07 -0.04 3.15 3.25 1c3dA1 PHE 93 HB3 -0.02 -0.08 -0.09 -0.04 3.06 2.82 1c3dA1 PHE 93 HD2 0.03 -0.07 -0.12 -0.04 7.28 7.07 1c3dA1 PHE 93 HE2 0.08 -0.02 -0.09 -0.04 7.38 7.31 1c3dA1 PHE 93 HZ -0.03 0.03 -0.03 -0.04 7.32 7.25 1c3dA1 SER 94 H 0.04 0.72 -0.21 -0.55 8.46 8.47 1c3dA1 SER 94 HA 0.03 -0.05 0.35 -0.75 4.49 4.08 1c3dA1 SER 94 HB2 -0.01 0.11 0.05 -0.04 3.95 4.06 1c3dA1 SER 94 HB3 0.00 0.05 -0.08 -0.04 3.93 3.86 1c3dA1 LEU 95 H 0.05 0.36 -0.32 -0.55 8.37 7.93 1c3dA1 LEU 95 HA -0.01 0.08 0.43 -0.75 4.35 4.09 1c3dA1 LEU 95 HB2 0.07 0.04 0.11 -0.04 1.64 1.83 1c3dA1 LEU 95 HB3 0.09 0.07 0.12 -0.04 1.64 1.87 1c3dA1 LEU 95 HG -0.36 -0.01 0.11 -0.04 1.64 1.34 1c3dA1 LEU 95 HD13 -0.43 -0.01 -0.01 -0.04 0.93 0.44 1c3dA1 LEU 95 HD23 -0.35 -0.02 -0.19 -0.04 0.89 0.28 1c3dA1 ALA 96 H 0.03 0.40 -0.29 -0.55 8.40 8.00 1c3dA1 ALA 96 HA 0.00 0.12 0.72 -0.75 4.34 4.43 1c3dA1 ALA 96 HB3 -0.02 -0.02 0.06 -0.04 1.41 1.38 1c3dA1 VAL 97 H -0.02 0.40 -0.38 -0.55 8.24 7.69 1c3dA1 VAL 97 HA -0.10 0.02 0.36 -0.75 4.13 3.65 1c3dA1 VAL 97 HB -0.03 -0.07 0.08 -0.04 2.12 2.06 1c3dA1 VAL 97 HG13 -0.02 0.02 0.11 -0.04 0.97 1.03 1c3dA1 VAL 97 HG23 -0.00 0.06 0.04 -0.04 0.95 1.00 1c3dA1 ASN 98 H -0.01 0.17 -0.30 -0.55 8.53 7.85 1c3dA1 ASN 98 HA -0.03 0.17 0.77 -0.75 4.76 4.92 1c3dA1 ASN 98 HB2 0.02 0.04 0.03 -0.04 2.88 2.93 1c3dA1 ASN 98 HB3 -0.00 -0.01 0.11 -0.04 2.79 2.84 1c3dA1 ASN 98 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 1c3dA1 ASN 98 HD22 0.03 0.04 0.00 -0.04 7.74 7.77 1c3dA1 LEU 99 H -0.04 0.48 -0.26 -0.55 8.37 8.00 1c3dA1 LEU 99 HA -0.03 0.11 0.75 -0.75 4.35 4.42 1c3dA1 LEU 99 HB2 -0.03 0.11 0.16 -0.04 1.64 1.84 1c3dA1 LEU 99 HB3 -0.02 -0.08 0.03 -0.04 1.64 1.53 1c3dA1 LEU 99 HG 0.04 -0.02 -0.07 -0.04 1.64 1.55 1c3dA1 LEU 99 HD13 0.06 -0.02 0.02 -0.04 0.93 0.95 1c3dA1 LEU 99 HD23 0.04 0.01 -0.09 -0.04 0.89 0.80 1c3dA1 ILE 100 H -0.11 0.50 0.11 -0.55 8.25 8.20 1c3dA1 ILE 100 HA -0.10 0.15 0.70 -0.75 4.18 4.17 1c3dA1 ILE 100 HB -0.17 -0.09 0.05 -0.04 1.89 1.64 1c3dA1 ILE 100 HG12 -0.18 0.02 -0.13 -0.04 1.49 1.16 1c3dA1 ILE 100 HG13 -0.37 0.01 -0.50 -0.04 1.21 0.31 1c3dA1 ILE 100 HG23 -0.07 -0.02 -0.22 -0.04 0.93 0.58 1c3dA1 ILE 100 HD13 -0.30 -0.01 -0.21 -0.04 0.88 0.31 1c3dA1 ALA 101 H -0.15 0.11 0.08 -0.55 8.40 7.88 1c3dA1 ALA 101 HA -0.14 0.17 0.60 -0.75 4.34 4.21 1c3dA1 ALA 101 HB3 -0.09 -0.00 0.08 -0.04 1.41 1.36 1c3dA1 ILE 102 H -0.21 0.34 0.21 -0.55 8.25 8.05 1c3dA1 ILE 102 HA -0.76 0.10 0.71 -0.75 4.18 3.47 1c3dA1 ILE 102 HB -0.14 0.01 0.08 -0.04 1.89 1.80 1c3dA1 ILE 102 HG12 -0.29 0.18 -0.17 -0.04 1.49 1.16 1c3dA1 ILE 102 HG13 -0.19 0.20 -0.12 -0.04 1.21 1.06 1c3dA1 ILE 102 HG23 -0.08 -0.01 -0.23 -0.04 0.93 0.56 1c3dA1 ILE 102 HD13 -0.84 -0.02 -0.19 -0.04 0.88 -0.21 1c3dA1 ASP 103 H 0.10 0.19 0.08 -0.55 8.40 8.23 1c3dA1 ASP 103 HA 0.03 0.10 0.53 -0.75 4.63 4.54 1c3dA1 ASP 103 HB2 0.12 0.12 0.09 -0.04 2.71 3.00 1c3dA1 ASP 103 HB3 0.18 -0.00 0.19 -0.04 2.70 3.03 1c3dA1 SER 104 H 0.02 0.26 0.23 -0.55 8.46 8.43 1c3dA1 SER 104 HA 0.05 0.07 0.30 -0.75 4.49 4.16 1c3dA1 SER 104 HB2 0.03 -0.03 0.10 -0.04 3.95 4.00 1c3dA1 SER 104 HB3 0.03 0.07 0.05 -0.04 3.93 4.03 1c3dA1 GLN 105 H 0.05 0.07 -0.27 -0.55 8.47 7.78 1c3dA1 GLN 105 HA 0.05 0.10 0.33 -0.75 4.36 4.08 1c3dA1 GLN 105 HB2 0.06 -0.04 0.01 -0.04 2.15 2.13 1c3dA1 GLN 105 HB3 0.04 0.08 -0.02 -0.04 2.02 2.08 1c3dA1 GLN 105 HG2 0.04 -0.09 0.04 -0.04 2.40 2.35 1c3dA1 GLN 105 HG3 0.03 0.04 0.01 -0.04 2.39 2.43 1c3dA1 GLN 105 HE21 0.02 0.03 -0.00 -0.04 6.97 6.98 1c3dA1 GLN 105 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 1c3dA1 VAL 106 H 0.12 0.15 -0.22 -0.55 8.24 7.73 1c3dA1 VAL 106 HA 0.13 0.09 0.40 -0.75 4.13 3.99 1c3dA1 VAL 106 HB 0.27 0.10 0.15 -0.04 2.12 2.61 1c3dA1 VAL 106 HG13 0.44 0.01 -0.14 -0.04 0.97 1.24 1c3dA1 VAL 106 HG23 0.14 -0.02 0.04 -0.04 0.95 1.07 1c3dA1 LEU 107 H 0.17 0.42 -0.11 -0.55 8.37 8.30 1c3dA1 LEU 107 HA 0.18 0.03 0.27 -0.75 4.35 4.08 1c3dA1 LEU 107 HB2 0.16 -0.01 -0.06 -0.04 1.64 1.69 1c3dA1 LEU 107 HB3 0.09 0.01 0.07 -0.04 1.64 1.77 1c3dA1 LEU 107 HG 0.06 -0.00 -0.24 -0.04 1.64 1.42 1c3dA1 LEU 107 HD13 0.11 0.00 -0.05 -0.04 0.93 0.95 1c3dA1 LEU 107 HD23 0.04 0.01 -0.09 -0.04 0.89 0.82 1c3dA1 CYS 108 H 0.08 0.73 0.01 -0.55 8.50 8.77 1c3dA1 CYS 108 HA 0.06 -0.00 0.42 -0.75 4.58 4.30 1c3dA1 CYS 108 HB2 0.05 0.07 0.02 -0.04 2.97 3.07 1c3dA1 CYS 108 HB3 0.04 -0.02 0.03 -0.04 2.97 2.99 1c3dA1 GLY 109 H 0.09 0.43 -0.48 -0.55 8.43 7.93 1c3dA1 GLY 109 HA2 0.08 -0.02 0.40 -0.51 4.01 3.96 1c3dA1 GLY 109 HA3 0.07 0.12 0.36 -0.51 4.01 4.05 1c3dA1 ALA 110 H 0.13 0.52 -0.11 -0.55 8.40 8.40 1c3dA1 ALA 110 HA 0.18 0.06 0.34 -0.75 4.34 4.16 1c3dA1 ALA 110 HB3 0.17 0.03 0.11 -0.04 1.41 1.69 1c3dA1 VAL 111 H 0.09 0.49 -0.13 -0.55 8.24 8.14 1c3dA1 VAL 111 HA 0.05 -0.03 0.35 -0.75 4.13 3.75 1c3dA1 VAL 111 HB 0.05 0.08 0.14 -0.04 2.12 2.35 1c3dA1 VAL 111 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.76 1c3dA1 VAL 111 HG23 0.01 0.04 -0.05 -0.04 0.95 0.90 1c3dA1 LYS 112 H 0.10 0.70 -0.19 -0.55 8.42 8.48 1c3dA1 LYS 112 HA 0.07 -0.07 0.31 -0.75 4.32 3.88 1c3dA1 LYS 112 HB2 0.07 0.05 0.12 -0.04 1.87 2.08 1c3dA1 LYS 112 HB3 0.11 0.18 0.18 -0.04 1.79 2.22 1c3dA1 LYS 112 HG2 0.08 0.01 -0.11 -0.04 1.46 1.41 1c3dA1 LYS 112 HG3 0.05 -0.12 0.04 -0.04 1.46 1.40 1c3dA1 LYS 112 HD2 0.04 -0.06 0.02 -0.04 1.69 1.65 1c3dA1 LYS 112 HD3 0.04 0.00 0.06 -0.04 1.68 1.74 1c3dA1 LYS 112 HE2 0.06 0.07 0.01 -0.04 2.99 3.09 1c3dA1 LYS 112 HE3 0.06 -0.02 0.00 -0.04 2.99 2.98 1c3dA1 TRP 113 H 0.30 0.61 -0.15 -0.55 7.97 8.18 1c3dA1 TRP 113 HA 0.03 -0.02 0.33 -0.75 4.62 4.21 1c3dA1 TRP 113 HB2 0.02 0.26 0.10 -0.04 3.23 3.57 1c3dA1 TRP 113 HB3 0.04 0.09 0.07 -0.04 3.23 3.39 1c3dA1 TRP 113 HD1 0.02 0.06 0.02 -0.04 7.22 7.27 1c3dA1 TRP 113 HE1 0.02 -0.01 -0.06 -0.04 10.20 10.11 1c3dA1 TRP 113 HE3 0.05 0.14 -0.13 -0.04 7.59 7.61 1c3dA1 TRP 113 HZ2 0.04 0.02 -0.13 -0.04 7.44 7.34 1c3dA1 TRP 113 HZ3 0.06 -0.04 -0.11 -0.04 7.13 7.00 1c3dA1 TRP 113 HH2 0.07 -0.09 -0.39 -0.04 7.19 6.74 1c3dA1 LEU 114 H 0.26 0.59 -0.18 -0.55 8.37 8.50 1c3dA1 LEU 114 HA -0.36 -0.07 0.38 -0.75 4.35 3.54 1c3dA1 LEU 114 HB2 0.04 0.20 0.12 -0.04 1.64 1.96 1c3dA1 LEU 114 HB3 -0.09 -0.07 -0.05 -0.04 1.64 1.39 1c3dA1 LEU 114 HG 0.44 0.09 0.01 -0.04 1.64 2.13 1c3dA1 LEU 114 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1c3dA1 LEU 114 HD23 0.11 -0.03 0.03 -0.04 0.89 0.96 1c3dA1 ILE 115 H 0.06 0.52 -0.17 -0.55 8.25 8.11 1c3dA1 ILE 115 HA 0.17 0.02 0.42 -0.75 4.18 4.03 1c3dA1 ILE 115 HB 0.04 0.09 0.11 -0.04 1.89 2.08 1c3dA1 ILE 115 HG12 0.17 -0.05 -0.04 -0.04 1.49 1.52 1c3dA1 ILE 115 HG13 0.09 0.12 0.01 -0.04 1.21 1.40 1c3dA1 ILE 115 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.70 1c3dA1 ILE 115 HD13 0.05 -0.01 -0.20 -0.04 0.88 0.68 1c3dA1 LEU 116 H -0.04 0.64 0.03 -0.55 8.37 8.46 1c3dA1 LEU 116 HA -0.06 0.08 0.52 -0.75 4.35 4.13 1c3dA1 LEU 116 HB2 -0.04 0.04 0.02 -0.04 1.64 1.62 1c3dA1 LEU 116 HB3 -0.03 -0.06 0.09 -0.04 1.64 1.60 1c3dA1 LEU 116 HG 0.01 0.24 0.11 -0.04 1.64 1.96 1c3dA1 LEU 116 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.87 1c3dA1 LEU 116 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.72 1c3dA1 GLU 117 H -0.33 0.39 -0.24 -0.55 8.60 7.87 1c3dA1 GLU 117 HA -0.20 0.23 1.13 -0.75 4.29 4.69 1c3dA1 GLU 117 HB2 -1.29 0.14 0.05 -0.04 2.09 0.95 1c3dA1 GLU 117 HB3 -0.42 -0.11 0.01 -0.04 1.99 1.43 1c3dA1 GLU 117 HG2 -0.25 -0.02 -0.13 -0.04 2.34 1.90 1c3dA1 GLU 117 HG3 -0.24 -0.07 -0.02 -0.04 2.34 1.97 1c3dA1 LYS 118 H -0.33 0.47 0.08 -0.55 8.42 8.08 1c3dA1 LYS 118 HA -0.18 0.20 1.06 -0.75 4.32 4.65 1c3dA1 LYS 118 HB2 -0.13 0.09 0.17 -0.04 1.87 1.96 1c3dA1 LYS 118 HB3 -0.02 -0.03 0.29 -0.04 1.79 1.98 1c3dA1 LYS 118 HG2 -1.18 0.02 -0.21 -0.04 1.46 0.06 1c3dA1 LYS 118 HG3 -0.47 -0.15 -0.01 -0.04 1.46 0.78 1c3dA1 LYS 118 HD2 -0.05 -0.03 0.04 -0.04 1.69 1.61 1c3dA1 LYS 118 HD3 -0.20 0.27 -0.12 -0.04 1.68 1.59 1c3dA1 LYS 118 HE2 -0.25 0.04 -0.16 -0.04 2.99 2.58 1c3dA1 LYS 118 HE3 0.24 -0.11 -0.08 -0.04 2.99 3.00 1c3dA1 GLN 119 H -0.18 0.27 -0.08 -0.55 8.47 7.94 1c3dA1 GLN 119 HA -0.57 0.23 1.00 -0.75 4.36 4.27 1c3dA1 GLN 119 HB2 -0.59 -0.05 0.02 -0.04 2.15 1.49 1c3dA1 GLN 119 HB3 -0.29 0.12 0.12 -0.04 2.02 1.92 1c3dA1 GLN 119 HG2 -0.46 0.12 -0.24 -0.04 2.40 1.77 1c3dA1 GLN 119 HG3 -1.27 0.04 -0.33 -0.04 2.39 0.79 1c3dA1 GLN 119 HE21 -0.12 0.24 0.16 -0.04 6.97 7.22 1c3dA1 GLN 119 HE22 -0.41 0.28 0.07 -0.04 7.69 7.59 1c3dA1 LYS 120 H -0.32 0.76 0.18 -0.55 8.42 8.50 1c3dA1 LYS 120 HA -0.14 0.17 0.47 -0.75 4.32 4.06 1c3dA1 LYS 120 HB2 -0.21 -0.22 0.03 -0.04 1.87 1.42 1c3dA1 LYS 120 HB3 -0.13 -0.01 0.11 -0.04 1.79 1.72 1c3dA1 LYS 120 HG2 -0.12 0.04 -0.08 -0.04 1.46 1.26 1c3dA1 LYS 120 HG3 -0.18 0.21 -0.06 -0.04 1.46 1.38 1c3dA1 LYS 120 HD2 -0.19 -0.09 -0.06 -0.04 1.69 1.31 1c3dA1 LYS 120 HD3 -0.10 0.01 -0.04 -0.04 1.68 1.51 1c3dA1 LYS 120 HE2 -0.07 0.02 -0.10 -0.04 2.99 2.80 1c3dA1 LYS 120 HE3 -0.11 0.01 -0.27 -0.04 2.99 2.58 1c3dA1 PRO 121 HA -0.08 0.15 0.42 -0.51 4.44 4.41 1c3dA1 PRO 121 HB2 -0.05 -0.03 0.05 -0.04 2.28 2.21 1c3dA1 PRO 121 HB3 -0.05 0.05 0.08 -0.04 2.02 2.07 1c3dA1 PRO 121 HG2 -0.05 0.03 0.08 -0.04 2.03 2.04 1c3dA1 PRO 121 HG3 -0.06 0.11 0.07 -0.04 2.03 2.11 1c3dA1 PRO 121 HD2 -0.08 0.04 0.20 -0.04 3.68 3.79 1c3dA1 PRO 121 HD3 -0.09 0.21 0.19 -0.04 3.65 3.92 1c3dA1 ASP 122 H -0.10 0.05 -0.24 -0.55 8.40 7.56 1c3dA1 ASP 122 HA -0.02 0.19 0.53 -0.75 4.63 4.57 1c3dA1 ASP 122 HB2 0.08 0.05 0.11 -0.04 2.71 2.91 1c3dA1 ASP 122 HB3 -0.00 0.01 0.05 -0.04 2.70 2.72 1c3dA1 GLY 123 H -0.18 0.51 -0.69 -0.55 8.43 7.54 1c3dA1 GLY 123 HA2 -0.22 0.08 0.10 -0.51 4.01 3.47 1c3dA1 GLY 123 HA3 -0.09 0.21 0.24 -0.51 4.01 3.86 1c3dA1 VAL 124 H -0.39 -0.04 -0.37 -0.55 8.24 6.88 1c3dA1 VAL 124 HA -0.45 0.08 0.39 -0.75 4.13 3.40 1c3dA1 VAL 124 HB -0.39 -0.09 0.00 -0.04 2.12 1.60 1c3dA1 VAL 124 HG13 -0.26 0.01 -0.19 -0.04 0.97 0.48 1c3dA1 VAL 124 HG23 -1.44 0.02 -0.10 -0.04 0.95 -0.62 1c3dA1 PHE 125 H 0.01 0.10 0.21 -0.55 8.34 8.11 1c3dA1 PHE 125 HA -0.09 0.45 0.96 -0.75 4.62 5.19 1c3dA1 PHE 125 HB2 0.00 -0.11 0.04 -0.04 3.15 3.05 1c3dA1 PHE 125 HB3 0.00 -0.04 -0.06 -0.04 3.06 2.93 1c3dA1 PHE 125 HD2 -0.05 -0.00 -0.06 -0.04 7.28 7.12 1c3dA1 PHE 125 HE2 -0.06 0.06 -0.25 -0.04 7.38 7.09 1c3dA1 PHE 125 HZ -0.05 -0.01 -0.15 -0.04 7.32 7.07 1c3dA1 GLN 126 H 0.04 0.73 0.29 -0.55 8.47 8.98 1c3dA1 GLN 126 HA 0.04 0.09 0.91 -0.75 4.36 4.65 1c3dA1 GLN 126 HB2 -0.04 -0.02 -0.12 -0.04 2.15 1.93 1c3dA1 GLN 126 HB3 -0.03 0.11 0.02 -0.04 2.02 2.09 1c3dA1 GLN 126 HG2 0.02 -0.03 -0.40 -0.04 2.40 1.96 1c3dA1 GLN 126 HG3 0.01 -0.06 -0.00 -0.04 2.39 2.30 1c3dA1 GLN 126 HE21 -0.01 0.00 -0.06 -0.04 6.97 6.86 1c3dA1 GLN 126 HE22 0.01 -0.02 -0.15 -0.04 7.69 7.49 1c3dA1 GLU 127 H 0.06 0.21 0.11 -0.55 8.60 8.44 1c3dA1 GLU 127 HA 0.13 0.05 0.89 -0.75 4.29 4.61 1c3dA1 GLU 127 HB2 0.14 -0.02 -0.01 -0.04 2.09 2.16 1c3dA1 GLU 127 HB3 0.08 0.08 0.13 -0.04 1.99 2.23 1c3dA1 GLU 127 HG2 0.07 0.02 -0.07 -0.04 2.34 2.32 1c3dA1 GLU 127 HG3 0.08 0.09 -0.39 -0.04 2.34 2.08 1c3dA1 ASP 128 H 0.13 0.16 0.14 -0.55 8.40 8.28 1c3dA1 ASP 128 HA 0.06 0.22 0.90 -0.75 4.63 5.05 1c3dA1 ASP 128 HB2 0.12 0.05 0.06 -0.04 2.71 2.90 1c3dA1 ASP 128 HB3 0.07 0.02 0.10 -0.04 2.70 2.85 1c3dA1 ALA 129 H 0.13 -0.11 -0.11 -0.55 8.40 7.77 1c3dA1 ALA 129 HA 0.07 0.22 0.74 -0.75 4.34 4.62 1c3dA1 ALA 129 HB3 0.10 0.06 -0.20 -0.04 1.41 1.33 1c3dA1 PRO 130 HA 0.03 -0.12 0.41 -0.51 4.44 4.25 1c3dA1 PRO 130 HB2 -0.01 0.07 -0.06 -0.04 2.28 2.24 1c3dA1 PRO 130 HB3 -0.04 0.03 0.02 -0.04 2.02 1.98 1c3dA1 PRO 130 HG2 0.00 0.09 -0.01 -0.04 2.03 2.07 1c3dA1 PRO 130 HG3 0.02 0.01 -0.04 -0.04 2.03 1.97 1c3dA1 PRO 130 HD2 0.03 0.16 0.05 -0.04 3.68 3.88 1c3dA1 PRO 130 HD3 0.05 0.19 -0.38 -0.04 3.65 3.46 1c3dA1 VAL 131 H -0.04 0.03 0.10 -0.55 8.24 7.77 1c3dA1 VAL 131 HA 0.02 0.07 0.38 -0.75 4.13 3.85 1c3dA1 VAL 131 HB -0.02 -0.13 -0.02 -0.04 2.12 1.91 1c3dA1 VAL 131 HG13 0.18 0.01 0.01 -0.04 0.97 1.13 1c3dA1 VAL 131 HG23 -0.34 0.01 -0.29 -0.04 0.95 0.28 1c3dA1 ILE 132 H 0.01 0.06 0.16 -0.55 8.25 7.92 1c3dA1 ILE 132 HA -0.04 0.19 0.48 -0.75 4.18 4.05 1c3dA1 ILE 132 HB 0.02 -0.15 0.18 -0.04 1.89 1.90 1c3dA1 ILE 132 HG12 0.05 0.11 0.07 -0.04 1.49 1.68 1c3dA1 ILE 132 HG13 0.05 0.01 0.13 -0.04 1.21 1.35 1c3dA1 ILE 132 HG23 -0.12 0.02 -0.04 -0.04 0.93 0.75 1c3dA1 ILE 132 HD13 0.21 -0.01 0.06 -0.04 0.88 1.10 1c3dA1 HIS 133 H 0.05 0.02 -0.08 -0.55 8.41 7.86 1c3dA1 HIS 133 HA -0.05 0.15 0.43 -0.75 4.63 4.41 1c3dA1 HIS 133 HB2 -0.09 -0.02 0.13 -0.04 3.26 3.24 1c3dA1 HIS 133 HB3 -0.10 -0.05 0.11 -0.04 3.20 3.11 1c3dA1 HIS 133 HD2 -0.05 -0.09 0.05 -0.04 6.97 6.83 1c3dA1 HIS 133 HE1 0.06 0.09 -0.00 -0.04 7.75 7.85 1c3dA1 GLN 134 H -0.11 0.58 0.24 -0.55 8.47 8.63 1c3dA1 GLN 134 HA -0.25 0.05 0.26 -0.75 4.36 3.67 1c3dA1 GLN 134 HB2 -0.08 0.01 0.12 -0.04 2.15 2.17 1c3dA1 GLN 134 HB3 -0.12 0.00 0.05 -0.04 2.02 1.91 1c3dA1 GLN 134 HG2 -0.11 0.23 0.00 -0.04 2.40 2.48 1c3dA1 GLN 134 HG3 -0.08 0.02 0.05 -0.04 2.39 2.33 1c3dA1 GLN 134 HE21 -0.18 -0.12 -0.05 -0.04 6.97 6.58 1c3dA1 GLN 134 HE22 -0.13 0.52 -0.08 -0.04 7.69 7.96 1c3dA1 GLU 135 H -0.08 0.08 -0.34 -0.55 8.60 7.71 1c3dA1 GLU 135 HA -0.10 0.17 0.51 -0.75 4.29 4.11 1c3dA1 GLU 135 HB2 -0.38 0.03 0.13 -0.04 2.09 1.83 1c3dA1 GLU 135 HB3 -0.13 0.05 0.07 -0.04 1.99 1.94 1c3dA1 GLU 135 HG2 -0.27 0.03 -0.36 -0.04 2.34 1.70 1c3dA1 GLU 135 HG3 -0.98 -0.09 0.01 -0.04 2.34 1.23 1c3dA1 MET 136 H -0.20 0.52 -0.30 -0.55 8.47 7.95 1c3dA1 MET 136 HA -0.14 0.01 0.60 -0.75 4.52 4.24 1c3dA1 MET 136 HB2 -0.09 0.01 0.10 -0.04 2.15 2.13 1c3dA1 MET 136 HB3 -0.11 -0.07 0.06 -0.04 2.03 1.88 1c3dA1 MET 136 HG2 -0.34 0.31 0.01 -0.04 2.63 2.56 1c3dA1 MET 136 HG3 -0.48 0.00 -0.29 -0.04 2.56 1.76 1c3dA1 MET 136 HE3 0.19 0.04 -0.05 -0.04 2.10 2.23 1c3dA1 ILE 137 H -0.43 0.34 -0.37 -0.55 8.25 7.24 1c3dA1 ILE 137 HA -0.65 0.23 0.69 -0.75 4.18 3.69 1c3dA1 ILE 137 HB -1.20 -0.01 0.04 -0.04 1.89 0.67 1c3dA1 ILE 137 HG12 -0.46 0.31 0.03 -0.04 1.49 1.33 1c3dA1 ILE 137 HG13 -0.43 -0.05 -0.32 -0.04 1.21 0.37 1c3dA1 ILE 137 HG23 -1.96 -0.00 -0.15 -0.04 0.93 -1.22 1c3dA1 ILE 137 HD13 -0.45 -0.01 -0.22 -0.04 0.88 0.16 1c3dA1 GLY 138 H -0.15 0.20 -0.34 -0.55 8.43 7.60 1c3dA1 GLY 138 HA2 0.02 0.12 0.28 -0.51 4.01 3.92 1c3dA1 GLY 138 HA3 -0.02 0.02 0.33 -0.51 4.01 3.82 1c3dA1 GLY 139 H -0.28 0.18 0.17 -0.55 8.43 7.95 1c3dA1 GLY 139 HA2 -2.01 -0.01 0.33 -0.51 4.01 1.81 1c3dA1 GLY 139 HA3 -1.78 0.06 0.35 -0.51 4.01 2.13 1c3dA1 LEU 140 H -0.34 0.36 -0.50 -0.55 8.37 7.34 1c3dA1 LEU 140 HA -0.19 0.11 0.43 -0.75 4.35 3.95 1c3dA1 LEU 140 HB2 -0.21 0.23 0.04 -0.04 1.64 1.67 1c3dA1 LEU 140 HB3 -0.28 -0.04 -0.15 -0.04 1.64 1.13 1c3dA1 LEU 140 HG 0.02 -0.01 -0.08 -0.04 1.64 1.53 1c3dA1 LEU 140 HD13 0.22 0.03 -0.15 -0.04 0.93 0.99 1c3dA1 LEU 140 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.79 1c3dA1 ARG 141 H -0.42 0.56 -0.29 -0.55 8.46 7.77 1c3dA1 ARG 141 HA -0.20 0.02 0.28 -0.75 4.34 3.68 1c3dA1 ARG 141 HB2 -0.19 0.08 0.06 -0.04 1.90 1.81 1c3dA1 ARG 141 HB3 -0.07 -0.05 -0.04 -0.04 1.80 1.60 1c3dA1 ARG 141 HG2 -0.06 -0.02 -0.03 -0.04 1.67 1.52 1c3dA1 ARG 141 HG3 -0.12 -0.03 0.04 -0.04 1.67 1.52 1c3dA1 ARG 141 HD2 -0.05 0.09 -0.18 -0.04 3.22 3.04 1c3dA1 ARG 141 HD3 0.05 -0.02 -0.08 -0.04 3.22 3.12 1c3dA1 ASN 142 H -0.30 0.19 -0.42 -0.55 8.53 7.45 1c3dA1 ASN 142 HA -0.03 0.01 0.54 -0.75 4.76 4.52 1c3dA1 ASN 142 HB2 -0.01 -0.06 0.09 -0.04 2.88 2.86 1c3dA1 ASN 142 HB3 -0.19 0.20 0.18 -0.04 2.79 2.93 1c3dA1 ASN 142 HD21 0.02 0.03 0.01 -0.04 7.03 7.04 1c3dA1 ASN 142 HD22 0.06 -0.03 0.02 -0.04 7.74 7.75 1c3dA1 ASN 143 H -0.04 0.15 0.18 -0.55 8.53 8.28 1c3dA1 ASN 143 HA -0.04 0.15 0.24 -0.75 4.76 4.36 1c3dA1 ASN 143 HB2 -0.01 -0.02 0.09 -0.04 2.88 2.89 1c3dA1 ASN 143 HB3 -0.01 -0.05 0.15 -0.04 2.79 2.84 1c3dA1 ASN 143 HD21 -0.04 -0.00 0.03 -0.04 7.03 6.97 1c3dA1 ASN 143 HD22 -0.03 -0.03 0.04 -0.04 7.74 7.67 1c3dA1 ASN 144 H -0.02 0.05 -0.63 -0.55 8.53 7.39 1c3dA1 ASN 144 HA 0.01 0.07 0.66 -0.75 4.76 4.74 1c3dA1 ASN 144 HB2 0.01 -0.01 0.07 -0.04 2.88 2.90 1c3dA1 ASN 144 HB3 0.01 -0.00 0.03 -0.04 2.79 2.79 1c3dA1 ASN 144 HD21 0.01 0.05 -0.00 -0.04 7.03 7.04 1c3dA1 ASN 144 HD22 0.01 -0.02 0.00 -0.04 7.74 7.70 1c3dA1 GLU 145 H 0.03 0.17 0.23 -0.55 8.60 8.47 1c3dA1 GLU 145 HA 0.05 0.03 0.34 -0.75 4.29 3.95 1c3dA1 GLU 145 HB2 0.05 0.22 -0.09 -0.04 2.09 2.23 1c3dA1 GLU 145 HB3 0.05 -0.05 0.20 -0.04 1.99 2.15 1c3dA1 GLU 145 HG2 0.02 0.10 0.04 -0.04 2.34 2.46 1c3dA1 GLU 145 HG3 0.02 -0.03 -0.07 -0.04 2.34 2.22 1c3dA1 LYS 146 H 0.04 0.23 -0.09 -0.55 8.42 8.04 1c3dA1 LYS 146 HA 0.05 0.13 0.22 -0.75 4.32 3.97 1c3dA1 LYS 146 HB2 0.03 -0.00 0.02 -0.04 1.87 1.88 1c3dA1 LYS 146 HB3 0.01 0.17 0.03 -0.04 1.79 1.96 1c3dA1 LYS 146 HG2 0.03 -0.01 0.12 -0.04 1.46 1.56 1c3dA1 LYS 146 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.41 1c3dA1 LYS 146 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1c3dA1 LYS 146 HD3 0.01 0.05 0.04 -0.04 1.68 1.74 1c3dA1 LYS 146 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1c3dA1 LYS 146 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 1c3dA1 ASP 147 H 0.09 0.10 -0.07 -0.55 8.40 7.98 1c3dA1 ASP 147 HA 0.06 0.13 0.39 -0.75 4.63 4.46 1c3dA1 ASP 147 HB2 0.19 -0.05 0.08 -0.04 2.71 2.89 1c3dA1 ASP 147 HB3 0.19 0.08 -0.07 -0.04 2.70 2.86 1c3dA1 MET 148 H 0.19 0.06 -0.28 -0.55 8.47 7.90 1c3dA1 MET 148 HA 0.34 0.11 0.41 -0.75 4.52 4.62 1c3dA1 MET 148 HB2 0.10 0.04 0.10 -0.04 2.15 2.35 1c3dA1 MET 148 HB3 0.09 0.04 -0.06 -0.04 2.03 2.06 1c3dA1 MET 148 HG2 0.14 -0.10 -0.04 -0.04 2.63 2.59 1c3dA1 MET 148 HG3 0.00 0.04 -0.05 -0.04 2.56 2.51 1c3dA1 MET 148 HE3 0.00 0.07 -0.12 -0.04 2.10 2.02 1c3dA1 ALA 149 H 0.13 0.57 0.00 -0.55 8.40 8.55 1c3dA1 ALA 149 HA 0.12 0.01 0.40 -0.75 4.34 4.11 1c3dA1 ALA 149 HB3 0.17 -0.00 0.03 -0.04 1.41 1.57 1c3dA1 LEU 150 H 0.14 0.76 -0.06 -0.55 8.37 8.66 1c3dA1 LEU 150 HA 0.23 -0.02 0.46 -0.75 4.35 4.27 1c3dA1 LEU 150 HB2 0.13 -0.03 0.08 -0.04 1.64 1.77 1c3dA1 LEU 150 HB3 0.14 0.16 0.12 -0.04 1.64 2.02 1c3dA1 LEU 150 HG 0.20 0.03 -0.26 -0.04 1.64 1.57 1c3dA1 LEU 150 HD13 0.27 -0.04 -0.04 -0.04 0.93 1.08 1c3dA1 LEU 150 HD23 0.14 0.02 -0.18 -0.04 0.89 0.83 1c3dA1 THR 151 H 0.18 0.57 -0.07 -0.55 8.28 8.41 1c3dA1 THR 151 HA 0.35 -0.02 0.43 -0.75 4.39 4.39 1c3dA1 THR 151 HB 0.26 0.08 0.17 -0.04 4.32 4.79 1c3dA1 THR 151 HG23 0.24 0.03 -0.02 -0.04 1.22 1.43 1c3dA1 ALA 152 H 0.15 0.58 -0.23 -0.55 8.40 8.35 1c3dA1 ALA 152 HA 0.04 0.04 0.33 -0.75 4.34 3.99 1c3dA1 ALA 152 HB3 0.03 0.04 -0.06 -0.04 1.41 1.37 1c3dA1 PHE 153 H 0.21 0.52 -0.19 -0.55 8.34 8.33 1c3dA1 PHE 153 HA -0.04 0.01 0.32 -0.75 4.62 4.16 1c3dA1 PHE 153 HB2 0.10 0.02 0.10 -0.04 3.15 3.33 1c3dA1 PHE 153 HB3 0.06 0.07 0.17 -0.04 3.06 3.33 1c3dA1 PHE 153 HD2 0.00 0.01 -0.12 -0.04 7.28 7.12 1c3dA1 PHE 153 HE2 -0.37 0.01 -0.10 -0.04 7.38 6.88 1c3dA1 PHE 153 HZ -0.52 -0.03 -0.10 -0.04 7.32 6.63 1c3dA1 VAL 154 H 0.09 0.69 -0.05 -0.55 8.24 8.43 1c3dA1 VAL 154 HA -0.32 -0.02 0.43 -0.75 4.13 3.47 1c3dA1 VAL 154 HB -0.58 0.10 0.08 -0.04 2.12 1.68 1c3dA1 VAL 154 HG13 -1.03 -0.01 -0.10 -0.04 0.97 -0.20 1c3dA1 VAL 154 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.85 1c3dA1 LEU 155 H -0.07 0.70 -0.15 -0.55 8.37 8.30 1c3dA1 LEU 155 HA -0.07 -0.03 0.30 -0.75 4.35 3.80 1c3dA1 LEU 155 HB2 0.09 0.12 0.11 -0.04 1.64 1.93 1c3dA1 LEU 155 HB3 -0.03 0.10 0.15 -0.04 1.64 1.81 1c3dA1 LEU 155 HG -0.06 0.02 -0.12 -0.04 1.64 1.44 1c3dA1 LEU 155 HD13 0.05 -0.00 0.05 -0.04 0.93 0.98 1c3dA1 LEU 155 HD23 0.04 -0.02 -0.19 -0.04 0.89 0.67 1c3dA1 ILE 156 H -0.18 0.54 -0.29 -0.55 8.25 7.78 1c3dA1 ILE 156 HA -0.21 0.04 0.34 -0.75 4.18 3.59 1c3dA1 ILE 156 HB -0.20 0.11 0.13 -0.04 1.89 1.89 1c3dA1 ILE 156 HG12 -0.39 -0.01 -0.07 -0.04 1.49 0.98 1c3dA1 ILE 156 HG13 -0.18 0.06 0.04 -0.04 1.21 1.08 1c3dA1 ILE 156 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.79 1c3dA1 ILE 156 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 1c3dA1 SER 157 H -0.34 0.37 -0.22 -0.55 8.46 7.72 1c3dA1 SER 157 HA -0.21 0.02 0.39 -0.75 4.49 3.93 1c3dA1 SER 157 HB2 -0.32 0.11 0.20 -0.04 3.95 3.90 1c3dA1 SER 157 HB3 -0.25 -0.06 0.02 -0.04 3.93 3.60 1c3dA1 LEU 158 H -0.19 0.59 -0.08 -0.55 8.37 8.14 1c3dA1 LEU 158 HA -0.08 -0.02 0.25 -0.75 4.35 3.74 1c3dA1 LEU 158 HB2 -0.07 0.13 0.07 -0.04 1.64 1.73 1c3dA1 LEU 158 HB3 -0.03 -0.05 -0.04 -0.04 1.64 1.48 1c3dA1 LEU 158 HG -0.25 0.18 -0.11 -0.04 1.64 1.42 1c3dA1 LEU 158 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.84 1c3dA1 LEU 158 HD23 -0.10 -0.03 -0.05 -0.04 0.89 0.66 1c3dA1 GLN 159 H -0.11 0.58 -0.24 -0.55 8.47 8.16 1c3dA1 GLN 159 HA -0.05 -0.02 0.35 -0.75 4.36 3.88 1c3dA1 GLN 159 HB2 -0.14 0.09 0.10 -0.04 2.15 2.16 1c3dA1 GLN 159 HB3 -0.09 -0.01 0.04 -0.04 2.02 1.91 1c3dA1 GLN 159 HG2 -0.06 -0.12 -0.03 -0.04 2.40 2.14 1c3dA1 GLN 159 HG3 -0.10 0.43 0.06 -0.04 2.39 2.73 1c3dA1 GLN 159 HE21 -0.10 0.00 -0.25 -0.04 6.97 6.59 1c3dA1 GLN 159 HE22 -0.07 -0.04 -0.10 -0.04 7.69 7.44 1c3dA1 GLU 160 H -0.08 0.47 -0.24 -0.55 8.60 8.21 1c3dA1 GLU 160 HA -0.02 0.04 0.41 -0.75 4.29 3.98 1c3dA1 GLU 160 HB2 -0.06 0.14 0.18 -0.04 2.09 2.32 1c3dA1 GLU 160 HB3 -0.02 -0.05 0.00 -0.04 1.99 1.88 1c3dA1 GLU 160 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 1c3dA1 GLU 160 HG3 0.02 -0.01 0.02 -0.04 2.34 2.32 1c3dA1 ALA 161 H -0.05 0.39 -0.43 -0.55 8.40 7.77 1c3dA1 ALA 161 HA -0.01 0.09 0.72 -0.75 4.34 4.39 1c3dA1 ALA 161 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.35 1c3dA1 LYS 162 H -0.02 0.45 -0.38 -0.55 8.42 7.92 1c3dA1 LYS 162 HA -0.01 0.02 0.36 -0.75 4.32 3.94 1c3dA1 LYS 162 HB2 -0.02 0.14 0.16 -0.04 1.87 2.10 1c3dA1 LYS 162 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.86 1c3dA1 LYS 162 HG2 -0.01 -0.08 -0.11 -0.04 1.46 1.22 1c3dA1 LYS 162 HG3 -0.01 -0.04 -0.06 -0.04 1.46 1.32 1c3dA1 LYS 162 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.65 1c3dA1 LYS 162 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1c3dA1 LYS 162 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1c3dA1 LYS 162 HE3 -0.01 -0.06 -0.06 -0.04 2.99 2.82 1c3dA1 ASP 163 H -0.00 0.26 -0.04 -0.55 8.40 8.06 1c3dA1 ASP 163 HA -0.00 0.04 0.34 -0.75 4.63 4.25 1c3dA1 ASP 163 HB2 0.00 0.03 0.11 -0.04 2.71 2.81 1c3dA1 ASP 163 HB3 0.00 0.01 -0.01 -0.04 2.70 2.66 1c3dA1 ILE 164 H 0.00 0.14 -0.28 -0.55 8.25 7.57 1c3dA1 ILE 164 HA 0.01 0.04 0.37 -0.75 4.18 3.85 1c3dA1 ILE 164 HB 0.01 0.09 0.04 -0.04 1.89 1.99 1c3dA1 ILE 164 HG12 0.00 -0.01 0.04 -0.04 1.49 1.48 1c3dA1 ILE 164 HG13 0.00 -0.03 0.05 -0.04 1.21 1.19 1c3dA1 ILE 164 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.81 1c3dA1 ILE 164 HD13 0.01 0.02 0.05 -0.04 0.88 0.91 1c3dA1 CYS 165 H 0.01 0.52 -0.21 -0.55 8.50 8.27 1c3dA1 CYS 165 HA 0.02 0.11 0.98 -0.75 4.58 4.94 1c3dA1 CYS 165 HB2 0.01 0.21 0.06 -0.04 2.97 3.21 1c3dA1 CYS 165 HB3 0.03 -0.10 0.11 -0.04 2.97 2.96 1c3dA1 GLU 166 H 0.01 0.60 -0.05 -0.55 8.60 8.60 1c3dA1 GLU 166 HA 0.01 0.05 0.28 -0.75 4.29 3.87 1c3dA1 GLU 166 HB2 0.00 0.07 0.13 -0.04 2.09 2.26 1c3dA1 GLU 166 HB3 0.00 -0.05 -0.07 -0.04 1.99 1.83 1c3dA1 GLU 166 HG2 0.00 -0.08 0.01 -0.04 2.34 2.23 1c3dA1 GLU 166 HG3 -0.00 0.27 -0.17 -0.04 2.34 2.40 1c3dA1 GLU 167 H 0.01 0.18 -0.14 -0.55 8.60 8.11 1c3dA1 GLU 167 HA 0.01 0.09 0.43 -0.75 4.29 4.07 1c3dA1 GLU 167 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 1c3dA1 GLU 167 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 1c3dA1 GLU 167 HG2 0.01 -0.01 0.01 -0.04 2.34 2.30 1c3dA1 GLU 167 HG3 0.01 -0.00 -0.00 -0.04 2.34 2.30 1c3dA1 GLN 168 H 0.01 0.11 -0.26 -0.55 8.47 7.79 1c3dA1 GLN 168 HA 0.02 0.04 0.36 -0.75 4.36 4.02 1c3dA1 GLN 168 HB2 0.03 0.08 0.02 -0.04 2.15 2.24 1c3dA1 GLN 168 HB3 0.03 -0.05 0.05 -0.04 2.02 2.01 1c3dA1 GLN 168 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.33 1c3dA1 GLN 168 HG3 0.02 0.03 0.06 -0.04 2.39 2.46 1c3dA1 GLN 168 HE21 0.03 -0.13 -0.27 -0.04 6.97 6.56 1c3dA1 GLN 168 HE22 0.03 0.03 -0.07 -0.04 7.69 7.63 1c3dA1 VAL 169 H 0.02 0.56 -0.35 -0.55 8.24 7.92 1c3dA1 VAL 169 HA 0.02 0.09 0.86 -0.75 4.13 4.35 1c3dA1 VAL 169 HB 0.02 0.09 0.09 -0.04 2.12 2.28 1c3dA1 VAL 169 HG13 0.03 -0.06 -0.12 -0.04 0.97 0.78 1c3dA1 VAL 169 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.81 1c3dA1 ASN 170 H 0.01 0.20 -0.02 -0.55 8.53 8.18 1c3dA1 ASN 170 HA 0.01 0.21 0.37 -0.75 4.76 4.59 1c3dA1 ASN 170 HB2 0.01 -0.03 0.11 -0.04 2.88 2.92 1c3dA1 ASN 170 HB3 0.00 -0.02 -0.01 -0.04 2.79 2.72 1c3dA1 ASN 170 HD21 0.00 0.00 0.03 -0.04 7.03 7.03 1c3dA1 ASN 170 HD22 0.00 -0.04 0.02 -0.04 7.74 7.68 1c3dA1 SER 171 H 0.01 0.10 -0.23 -0.55 8.46 7.80 1c3dA1 SER 171 HA 0.00 0.08 0.50 -0.75 4.49 4.32 1c3dA1 SER 171 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 1c3dA1 SER 171 HB3 0.00 0.01 0.04 -0.04 3.93 3.95 1c3dA1 LEU 172 H 0.01 0.50 -0.56 -0.55 8.37 7.77 1c3dA1 LEU 172 HA 0.02 -0.01 0.32 -0.75 4.35 3.94 1c3dA1 LEU 172 HB2 0.02 0.21 0.09 -0.04 1.64 1.91 1c3dA1 LEU 172 HB3 0.01 0.06 0.11 -0.04 1.64 1.78 1c3dA1 LEU 172 HG 0.00 -0.03 -0.15 -0.04 1.64 1.41 1c3dA1 LEU 172 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1c3dA1 LEU 172 HD23 0.01 0.02 -0.16 -0.04 0.89 0.71 1c3dA1 PRO 173 HA -0.00 0.06 0.35 -0.51 4.44 4.34 1c3dA1 PRO 173 HB2 -0.00 0.01 0.05 -0.04 2.28 2.30 1c3dA1 PRO 173 HB3 -0.00 0.04 0.06 -0.04 2.02 2.07 1c3dA1 PRO 173 HG2 -0.00 0.07 0.07 -0.04 2.03 2.13 1c3dA1 PRO 173 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 1c3dA1 PRO 173 HD2 0.00 0.37 0.08 -0.04 3.68 4.09 1c3dA1 PRO 173 HD3 0.00 0.16 0.15 -0.04 3.65 3.93 1c3dA1 GLY 174 H -0.00 0.20 -0.33 -0.55 8.43 7.76 1c3dA1 GLY 174 HA2 -0.01 0.03 0.38 -0.51 4.01 3.90 1c3dA1 GLY 174 HA3 -0.01 0.06 0.25 -0.51 4.01 3.81 1c3dA1 SER 175 H 0.01 0.47 -0.19 -0.55 8.46 8.20 1c3dA1 SER 175 HA -0.02 0.01 0.38 -0.75 4.49 4.11 1c3dA1 SER 175 HB2 0.04 0.08 0.12 -0.04 3.95 4.14 1c3dA1 SER 175 HB3 0.06 0.15 0.19 -0.04 3.93 4.28 1c3dA1 ILE 176 H 0.02 0.58 -0.11 -0.55 8.25 8.19 1c3dA1 ILE 176 HA 0.05 -0.02 0.36 -0.75 4.18 3.82 1c3dA1 ILE 176 HB -0.00 0.12 0.10 -0.04 1.89 2.07 1c3dA1 ILE 176 HG12 0.00 -0.04 -0.06 -0.04 1.49 1.34 1c3dA1 ILE 176 HG13 0.02 0.10 -0.03 -0.04 1.21 1.26 1c3dA1 ILE 176 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.73 1c3dA1 ILE 176 HD13 -0.02 -0.00 -0.18 -0.04 0.88 0.64 1c3dA1 THR 177 H 0.00 0.52 -0.16 -0.55 8.28 8.09 1c3dA1 THR 177 HA -0.01 0.03 0.41 -0.75 4.39 4.07 1c3dA1 THR 177 HB -0.01 0.09 0.14 -0.04 4.32 4.50 1c3dA1 THR 177 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 1c3dA1 LYS 178 H -0.01 0.62 -0.12 -0.55 8.42 8.35 1c3dA1 LYS 178 HA -0.00 -0.00 0.36 -0.75 4.32 3.92 1c3dA1 LYS 178 HB2 -0.04 0.20 0.18 -0.04 1.87 2.17 1c3dA1 LYS 178 HB3 -0.08 -0.03 -0.03 -0.04 1.79 1.61 1c3dA1 LYS 178 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.35 1c3dA1 LYS 178 HG3 -0.06 0.03 -0.03 -0.04 1.46 1.36 1c3dA1 LYS 178 HD2 -0.05 -0.02 -0.37 -0.04 1.69 1.21 1c3dA1 LYS 178 HD3 -0.00 -0.07 -0.03 -0.04 1.68 1.53 1c3dA1 LYS 178 HE2 -0.00 -0.07 -0.01 -0.04 2.99 2.87 1c3dA1 LYS 178 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1c3dA1 ALA 179 H 0.01 0.64 -0.01 -0.55 8.40 8.50 1c3dA1 ALA 179 HA 0.05 0.04 0.43 -0.75 4.34 4.12 1c3dA1 ALA 179 HB3 0.15 0.02 0.10 -0.04 1.41 1.64 1c3dA1 GLY 180 H 0.03 0.59 -0.25 -0.55 8.43 8.25 1c3dA1 GLY 180 HA2 0.02 -0.07 0.30 -0.51 4.01 3.75 1c3dA1 GLY 180 HA3 -0.00 0.13 0.28 -0.51 4.01 3.91 1c3dA1 ASP 181 H 0.03 0.54 -0.26 -0.55 8.40 8.16 1c3dA1 ASP 181 HA 0.00 -0.04 0.39 -0.75 4.63 4.24 1c3dA1 ASP 181 HB2 0.04 0.29 0.22 -0.04 2.71 3.23 1c3dA1 ASP 181 HB3 0.03 -0.11 0.00 -0.04 2.70 2.58 1c3dA1 PHE 182 H 0.17 0.58 -0.09 -0.55 8.34 8.45 1c3dA1 PHE 182 HA -0.00 -0.02 0.41 -0.75 4.62 4.25 1c3dA1 PHE 182 HB2 -0.03 0.32 0.16 -0.04 3.15 3.56 1c3dA1 PHE 182 HB3 -0.00 0.12 0.10 -0.04 3.06 3.24 1c3dA1 PHE 182 HD2 0.01 0.08 -0.10 -0.04 7.28 7.22 1c3dA1 PHE 182 HE2 0.02 -0.07 -0.21 -0.04 7.38 7.08 1c3dA1 PHE 182 HZ 0.01 -0.10 -0.09 -0.04 7.32 7.10 1c3dA1 LEU 183 H 0.12 0.63 -0.14 -0.55 8.37 8.42 1c3dA1 LEU 183 HA -0.07 -0.07 0.35 -0.75 4.35 3.80 1c3dA1 LEU 183 HB2 0.03 0.14 0.12 -0.04 1.64 1.89 1c3dA1 LEU 183 HB3 0.07 -0.05 -0.02 -0.04 1.64 1.59 1c3dA1 LEU 183 HG 0.17 0.19 -0.07 -0.04 1.64 1.89 1c3dA1 LEU 183 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 1c3dA1 LEU 183 HD23 0.19 -0.05 -0.02 -0.04 0.89 0.96 1c3dA1 GLU 184 H -0.02 0.74 -0.05 -0.55 8.60 8.72 1c3dA1 GLU 184 HA -0.04 -0.04 0.35 -0.75 4.29 3.81 1c3dA1 GLU 184 HB2 -0.06 0.06 0.15 -0.04 2.09 2.20 1c3dA1 GLU 184 HB3 -0.03 0.10 0.18 -0.04 1.99 2.20 1c3dA1 GLU 184 HG2 -0.03 -0.04 -0.14 -0.04 2.34 2.09 1c3dA1 GLU 184 HG3 -0.07 -0.03 0.09 -0.04 2.34 2.29 1c3dA1 ALA 185 H -0.08 0.59 -0.20 -0.55 8.40 8.17 1c3dA1 ALA 185 HA -0.04 0.01 0.38 -0.75 4.34 3.93 1c3dA1 ALA 185 HB3 -0.08 0.01 0.10 -0.04 1.41 1.41 1c3dA1 ASN 186 H -0.19 0.43 -0.26 -0.55 8.53 7.97 1c3dA1 ASN 186 HA -0.09 0.17 0.94 -0.75 4.76 5.02 1c3dA1 ASN 186 HB2 -0.38 0.08 0.03 -0.04 2.88 2.57 1c3dA1 ASN 186 HB3 -0.17 -0.13 0.11 -0.04 2.79 2.56 1c3dA1 ASN 186 HD21 -0.56 -0.07 -0.03 -0.04 7.03 6.33 1c3dA1 ASN 186 HD22 -1.12 0.56 0.09 -0.04 7.74 7.23 1c3dA1 TYR 187 H 0.07 0.45 -0.10 -0.55 8.29 8.15 1c3dA1 TYR 187 HA -0.04 -0.04 0.33 -0.75 4.56 4.06 1c3dA1 TYR 187 HB2 -0.05 0.22 0.08 -0.04 3.06 3.27 1c3dA1 TYR 187 HB3 -0.03 0.00 0.08 -0.04 2.98 3.00 1c3dA1 TYR 187 HD2 0.00 -0.02 -0.15 -0.04 7.15 6.94 1c3dA1 TYR 187 HE2 0.07 0.03 -0.13 -0.04 6.85 6.78 1c3dA1 MET 188 H 0.07 0.20 -0.24 -0.55 8.47 7.95 1c3dA1 MET 188 HA 0.03 0.10 0.35 -0.75 4.52 4.24 1c3dA1 MET 188 HB2 0.02 0.03 -0.02 -0.04 2.15 2.13 1c3dA1 MET 188 HB3 0.02 0.01 0.05 -0.04 2.03 2.06 1c3dA1 MET 188 HG2 0.08 0.03 -0.00 -0.04 2.63 2.70 1c3dA1 MET 188 HG3 0.04 -0.01 -0.01 -0.04 2.56 2.54 1c3dA1 MET 188 HE3 0.04 0.02 -0.03 -0.04 2.10 2.09 1c3dA1 ASN 189 H -0.05 0.38 -0.52 -0.55 8.53 7.79 1c3dA1 ASN 189 HA -0.03 0.16 0.73 -0.75 4.76 4.87 1c3dA1 ASN 189 HB2 -0.05 0.13 0.09 -0.04 2.88 3.01 1c3dA1 ASN 189 HB3 -0.03 -0.10 0.09 -0.04 2.79 2.71 1c3dA1 ASN 189 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.89 1c3dA1 ASN 189 HD22 -0.02 0.06 -0.06 -0.04 7.74 7.68 1c3dA1 LEU 190 H -0.14 0.36 -0.18 -0.55 8.37 7.86 1c3dA1 LEU 190 HA -0.06 -0.13 0.33 -0.75 4.35 3.74 1c3dA1 LEU 190 HB2 -0.27 0.17 0.00 -0.04 1.64 1.51 1c3dA1 LEU 190 HB3 -0.11 -0.16 -0.07 -0.04 1.64 1.26 1c3dA1 LEU 190 HG -0.21 0.17 0.07 -0.04 1.64 1.62 1c3dA1 LEU 190 HD13 -0.36 -0.02 -0.22 -0.04 0.93 0.29 1c3dA1 LEU 190 HD23 -0.04 -0.05 -0.05 -0.04 0.89 0.71 1c3dA1 GLN 191 H -0.02 -0.11 0.21 -0.55 8.47 8.01 1c3dA1 GLN 191 HA -0.02 0.32 0.86 -0.75 4.36 4.76 1c3dA1 GLN 191 HB2 0.00 -0.12 0.08 -0.04 2.15 2.07 1c3dA1 GLN 191 HB3 -0.01 0.00 0.07 -0.04 2.02 2.05 1c3dA1 GLN 191 HG2 -0.01 0.05 0.00 -0.04 2.40 2.40 1c3dA1 GLN 191 HG3 -0.01 -0.05 0.01 -0.04 2.39 2.30 1c3dA1 GLN 191 HE21 -0.02 -0.02 -0.08 -0.04 6.97 6.81 1c3dA1 GLN 191 HE22 -0.02 0.20 -0.03 -0.04 7.69 7.81 1c3dA1 ARG 192 H 0.02 -0.06 0.11 -0.55 8.46 7.98 1c3dA1 ARG 192 HA 0.05 0.19 0.61 -0.75 4.34 4.44 1c3dA1 ARG 192 HB2 0.09 -0.04 0.12 -0.04 1.90 2.03 1c3dA1 ARG 192 HB3 0.13 -0.16 0.02 -0.04 1.80 1.75 1c3dA1 ARG 192 HG2 0.05 0.06 0.02 -0.04 1.67 1.76 1c3dA1 ARG 192 HG3 0.03 -0.01 0.01 -0.04 1.67 1.67 1c3dA1 ARG 192 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 1c3dA1 ARG 192 HD3 0.05 0.08 -0.04 -0.04 3.22 3.27 1c3dA1 SER 193 H 0.09 0.25 0.12 -0.55 8.46 8.37 1c3dA1 SER 193 HA 0.16 0.20 0.33 -0.75 4.49 4.43 1c3dA1 SER 193 HB2 0.13 -0.12 -0.26 -0.04 3.95 3.67 1c3dA1 SER 193 HB3 0.22 -0.05 -0.10 -0.04 3.93 3.96 1c3dA1 TYR 194 H 0.24 0.04 -0.29 -0.55 8.29 7.73 1c3dA1 TYR 194 HA 0.12 0.11 0.32 -0.75 4.56 4.35 1c3dA1 TYR 194 HB2 0.08 -0.00 0.01 -0.04 3.06 3.11 1c3dA1 TYR 194 HB3 0.04 -0.04 0.02 -0.04 2.98 2.96 1c3dA1 TYR 194 HD2 0.05 0.07 -0.11 -0.04 7.15 7.11 1c3dA1 TYR 194 HE2 0.05 0.01 -0.10 -0.04 6.85 6.76 1c3dA1 THR 195 H 0.20 0.06 -0.23 -0.55 8.28 7.77 1c3dA1 THR 195 HA 0.02 0.03 0.35 -0.75 4.39 4.03 1c3dA1 THR 195 HB 0.03 0.10 0.00 -0.04 4.32 4.41 1c3dA1 THR 195 HG23 0.06 0.00 -0.05 -0.04 1.22 1.20 1c3dA1 VAL 196 H 0.05 0.46 -0.32 -0.55 8.24 7.88 1c3dA1 VAL 196 HA -0.10 0.05 0.26 -0.75 4.13 3.58 1c3dA1 VAL 196 HB 0.19 0.02 0.06 -0.04 2.12 2.35 1c3dA1 VAL 196 HG13 0.33 0.02 -0.18 -0.04 0.97 1.10 1c3dA1 VAL 196 HG23 -0.11 0.04 -0.19 -0.04 0.95 0.66 1c3dA1 ALA 197 H 0.07 0.47 -0.31 -0.55 8.40 8.09 1c3dA1 ALA 197 HA 0.12 0.08 0.28 -0.75 4.34 4.06 1c3dA1 ALA 197 HB3 -0.20 0.01 0.08 -0.04 1.41 1.25 1c3dA1 ILE 198 H -0.26 0.60 0.04 -0.55 8.25 8.08 1c3dA1 ILE 198 HA -0.49 0.07 0.44 -0.75 4.18 3.44 1c3dA1 ILE 198 HB -0.81 -0.02 0.07 -0.04 1.89 1.09 1c3dA1 ILE 198 HG12 -0.35 0.00 -0.19 -0.04 1.49 0.91 1c3dA1 ILE 198 HG13 -1.58 0.02 -0.00 -0.04 1.21 -0.40 1c3dA1 ILE 198 HG23 -0.17 0.01 0.03 -0.04 0.93 0.76 1c3dA1 ILE 198 HD13 -0.05 -0.00 -0.04 -0.04 0.88 0.74 1c3dA1 ALA 199 H -0.01 0.64 -0.09 -0.55 8.40 8.39 1c3dA1 ALA 199 HA 0.02 -0.01 0.42 -0.75 4.34 4.01 1c3dA1 ALA 199 HB3 0.19 0.02 0.01 -0.04 1.41 1.58 1c3dA1 GLY 200 H 0.16 0.41 -0.41 -0.55 8.43 8.04 1c3dA1 GLY 200 HA2 -0.22 -0.02 0.42 -0.51 4.01 3.67 1c3dA1 GLY 200 HA3 -0.11 0.14 0.27 -0.51 4.01 3.80 1c3dA1 TYR 201 H 0.02 0.46 -0.30 -0.55 8.29 7.92 1c3dA1 TYR 201 HA -0.20 0.02 0.41 -0.75 4.56 4.05 1c3dA1 TYR 201 HB2 -0.03 0.12 0.07 -0.04 3.06 3.18 1c3dA1 TYR 201 HB3 -0.08 0.09 0.14 -0.04 2.98 3.09 1c3dA1 TYR 201 HD2 0.08 -0.04 -0.06 -0.04 7.15 7.08 1c3dA1 TYR 201 HE2 0.06 0.03 -0.10 -0.04 6.85 6.79 1c3dA1 ALA 202 H -0.09 0.45 -0.09 -0.55 8.40 8.12 1c3dA1 ALA 202 HA -0.32 0.04 0.30 -0.75 4.34 3.61 1c3dA1 ALA 202 HB3 -0.09 0.02 0.08 -0.04 1.41 1.37 1c3dA1 LEU 203 H -0.13 0.59 -0.26 -0.55 8.37 8.02 1c3dA1 LEU 203 HA -0.12 0.02 0.29 -0.75 4.35 3.78 1c3dA1 LEU 203 HB2 -0.27 0.14 0.06 -0.04 1.64 1.53 1c3dA1 LEU 203 HB3 -0.22 -0.07 -0.35 -0.04 1.64 0.96 1c3dA1 LEU 203 HG -0.11 0.07 -0.01 -0.04 1.64 1.55 1c3dA1 LEU 203 HD13 -0.41 -0.00 -0.17 -0.04 0.93 0.31 1c3dA1 LEU 203 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.73 1c3dA1 ALA 204 H -0.20 0.67 -0.16 -0.55 8.40 8.17 1c3dA1 ALA 204 HA -0.15 -0.13 0.38 -0.75 4.34 3.69 1c3dA1 ALA 204 HB3 -0.16 0.03 0.09 -0.04 1.41 1.34 1c3dA1 GLN 205 H -0.19 0.50 -0.40 -0.55 8.47 7.82 1c3dA1 GLN 205 HA -0.10 0.03 0.36 -0.75 4.36 3.90 1c3dA1 GLN 205 HB2 -0.24 0.31 0.14 -0.04 2.15 2.33 1c3dA1 GLN 205 HB3 -0.17 -0.08 0.00 -0.04 2.02 1.73 1c3dA1 GLN 205 HG2 -0.31 -0.04 0.00 -0.04 2.40 2.01 1c3dA1 GLN 205 HG3 -0.77 0.24 -0.02 -0.04 2.39 1.81 1c3dA1 GLN 205 HE21 -0.24 0.03 0.00 -0.04 6.97 6.72 1c3dA1 GLN 205 HE22 -0.24 0.01 -0.05 -0.04 7.69 7.38 1c3dA1 MET 206 H -0.11 0.34 -0.39 -0.55 8.47 7.76 1c3dA1 MET 206 HA -0.06 0.11 0.64 -0.75 4.52 4.46 1c3dA1 MET 206 HB2 -0.08 0.03 0.04 -0.04 2.15 2.10 1c3dA1 MET 206 HB3 -0.05 -0.06 0.09 -0.04 2.03 1.97 1c3dA1 MET 206 HG2 -0.06 -0.03 -0.08 -0.04 2.63 2.43 1c3dA1 MET 206 HG3 -0.09 0.15 -0.04 -0.04 2.56 2.54 1c3dA1 MET 206 HE3 -0.03 0.03 -0.04 -0.04 2.10 2.02 1c3dA1 GLY 207 H -0.08 0.46 -0.39 -0.55 8.43 7.87 1c3dA1 GLY 207 HA2 -0.07 0.07 0.31 -0.51 4.01 3.81 1c3dA1 GLY 207 HA3 -0.05 0.04 0.36 -0.51 4.01 3.85 1c3dA1 ARG 208 H -0.10 0.50 -0.30 -0.55 8.46 8.01 1c3dA1 ARG 208 HA -0.08 0.19 0.77 -0.75 4.34 4.47 1c3dA1 ARG 208 HB2 -0.09 0.02 0.00 -0.04 1.90 1.79 1c3dA1 ARG 208 HB3 -0.08 -0.08 0.12 -0.04 1.80 1.72 1c3dA1 ARG 208 HG2 -0.05 -0.03 -0.10 -0.04 1.67 1.45 1c3dA1 ARG 208 HG3 -0.06 0.28 -0.33 -0.04 1.67 1.52 1c3dA1 ARG 208 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.11 1c3dA1 ARG 208 HD3 -0.05 -0.02 -0.04 -0.04 3.22 3.07 1c3dA1 LEU 209 H -0.13 0.22 -0.45 -0.55 8.37 7.46 1c3dA1 LEU 209 HA -0.24 0.11 0.71 -0.75 4.35 4.17 1c3dA1 LEU 209 HB2 -0.28 -0.02 -0.14 -0.04 1.64 1.16 1c3dA1 LEU 209 HB3 -0.22 0.04 0.09 -0.04 1.64 1.51 1c3dA1 LEU 209 HG -0.20 -0.08 -0.23 -0.04 1.64 1.10 1c3dA1 LEU 209 HD13 -0.46 0.01 -0.16 -0.04 0.93 0.29 1c3dA1 LEU 209 HD23 -0.59 0.05 -0.04 -0.04 0.89 0.28 1c3dA1 LYS 210 H -0.11 0.27 -0.02 -0.55 8.42 8.01 1c3dA1 LYS 210 HA -0.05 0.24 0.76 -0.75 4.32 4.51 1c3dA1 LYS 210 HB2 -0.05 0.00 -0.11 -0.04 1.87 1.67 1c3dA1 LYS 210 HB3 -0.04 -0.09 0.09 -0.04 1.79 1.72 1c3dA1 LYS 210 HG2 -0.06 0.12 -0.23 -0.04 1.46 1.26 1c3dA1 LYS 210 HG3 -0.07 -0.06 -0.59 -0.04 1.46 0.70 1c3dA1 LYS 210 HD2 -0.03 -0.06 -0.02 -0.04 1.69 1.53 1c3dA1 LYS 210 HD3 -0.04 0.18 -0.01 -0.04 1.68 1.77 1c3dA1 LYS 210 HE2 -0.03 -0.09 -0.06 -0.04 2.99 2.76 1c3dA1 LYS 210 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1c3dA1 GLY 211 H -0.02 0.20 0.11 -0.55 8.43 8.17 1c3dA1 GLY 211 HA2 -0.00 0.08 0.34 -0.51 4.01 3.92 1c3dA1 GLY 211 HA3 -0.01 0.11 0.36 -0.51 4.01 3.96 1c3dA1 PRO 212 HA 0.03 0.07 0.47 -0.51 4.44 4.50 1c3dA1 PRO 212 HB2 0.04 0.06 0.02 -0.04 2.28 2.36 1c3dA1 PRO 212 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1c3dA1 PRO 212 HG2 0.01 0.01 0.15 -0.04 2.03 2.17 1c3dA1 PRO 212 HG3 0.01 0.07 0.09 -0.04 2.03 2.17 1c3dA1 PRO 212 HD2 -0.00 0.13 0.19 -0.04 3.68 3.96 1c3dA1 PRO 212 HD3 0.00 0.12 0.18 -0.04 3.65 3.92 1c3dA1 LEU 213 H 0.01 0.30 -0.01 -0.55 8.37 8.13 1c3dA1 LEU 213 HA 0.20 0.06 0.35 -0.75 4.35 4.21 1c3dA1 LEU 213 HB2 -0.12 0.09 0.17 -0.04 1.64 1.74 1c3dA1 LEU 213 HB3 -0.39 0.00 -0.00 -0.04 1.64 1.21 1c3dA1 LEU 213 HG 0.15 -0.06 0.01 -0.04 1.64 1.70 1c3dA1 LEU 213 HD13 0.00 -0.02 0.07 -0.04 0.93 0.95 1c3dA1 LEU 213 HD23 -0.17 0.08 0.10 -0.04 0.89 0.86 1c3dA1 LEU 214 H -0.01 0.40 -0.55 -0.55 8.37 7.66 1c3dA1 LEU 214 HA 0.05 0.06 0.21 -0.75 4.35 3.91 1c3dA1 LEU 214 HB2 -0.04 0.08 -0.42 -0.04 1.64 1.22 1c3dA1 LEU 214 HB3 0.00 0.07 -0.25 -0.04 1.64 1.42 1c3dA1 LEU 214 HG 0.04 -0.03 -0.34 -0.04 1.64 1.28 1c3dA1 LEU 214 HD13 0.02 0.02 -0.04 -0.04 0.93 0.89 1c3dA1 LEU 214 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.81 1c3dA1 ASN 215 H 0.05 0.48 -0.34 -0.55 8.53 8.18 1c3dA1 ASN 215 HA 0.05 0.01 0.32 -0.75 4.76 4.39 1c3dA1 ASN 215 HB2 0.03 -0.01 0.03 -0.04 2.88 2.89 1c3dA1 ASN 215 HB3 0.05 0.10 0.12 -0.04 2.79 3.01 1c3dA1 ASN 215 HD21 0.02 -0.03 -0.11 -0.04 7.03 6.87 1c3dA1 ASN 215 HD22 0.03 0.07 -0.18 -0.04 7.74 7.62 1c3dA1 LYS 216 H 0.14 0.51 -0.25 -0.55 8.42 8.26 1c3dA1 LYS 216 HA 0.07 0.00 0.38 -0.75 4.32 4.01 1c3dA1 LYS 216 HB2 0.12 -0.00 0.07 -0.04 1.87 2.02 1c3dA1 LYS 216 HB3 0.30 0.11 0.11 -0.04 1.79 2.27 1c3dA1 LYS 216 HG2 0.06 -0.04 -0.23 -0.04 1.46 1.22 1c3dA1 LYS 216 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.40 1c3dA1 LYS 216 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1c3dA1 LYS 216 HD3 -0.00 -0.02 -0.13 -0.04 1.68 1.48 1c3dA1 LYS 216 HE2 -0.14 0.01 -0.07 -0.04 2.99 2.75 1c3dA1 LYS 216 HE3 -0.21 -0.14 -0.09 -0.04 2.99 2.51 1c3dA1 PHE 217 H 0.38 0.54 -0.20 -0.55 8.34 8.51 1c3dA1 PHE 217 HA 0.33 -0.05 0.24 -0.75 4.62 4.40 1c3dA1 PHE 217 HB2 0.21 -0.01 0.04 -0.04 3.15 3.35 1c3dA1 PHE 217 HB3 0.09 0.13 0.15 -0.04 3.06 3.38 1c3dA1 PHE 217 HD2 0.08 0.04 -0.15 -0.04 7.28 7.22 1c3dA1 PHE 217 HE2 -0.29 -0.03 -0.11 -0.04 7.38 6.91 1c3dA1 PHE 217 HZ -0.57 0.09 0.00 -0.04 7.32 6.80 1c3dA1 LEU 218 H 0.17 0.60 -0.14 -0.55 8.37 8.45 1c3dA1 LEU 218 HA -0.26 0.02 0.32 -0.75 4.35 3.67 1c3dA1 LEU 218 HB2 -0.03 0.05 0.10 -0.04 1.64 1.72 1c3dA1 LEU 218 HB3 -0.22 -0.04 -0.02 -0.04 1.64 1.33 1c3dA1 LEU 218 HG 0.14 0.13 0.01 -0.04 1.64 1.88 1c3dA1 LEU 218 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.75 1c3dA1 LEU 218 HD23 -0.53 -0.01 -0.06 -0.04 0.89 0.24 1c3dA1 THR 219 H -0.02 0.61 -0.10 -0.55 8.28 8.22 1c3dA1 THR 219 HA -0.08 0.04 0.39 -0.75 4.39 3.99 1c3dA1 THR 219 HB -0.05 -0.08 0.06 -0.04 4.32 4.22 1c3dA1 THR 219 HG23 -0.00 -0.00 0.03 -0.04 1.22 1.20 1c3dA1 THR 220 H -0.13 0.45 -0.45 -0.55 8.28 7.60 1c3dA1 THR 220 HA -0.17 -0.02 0.37 -0.75 4.39 3.82 1c3dA1 THR 220 HB -0.07 0.18 0.04 -0.04 4.32 4.44 1c3dA1 THR 220 HG23 -0.05 -0.07 -0.04 -0.04 1.22 1.02 1c3dA1 ALA 221 H -0.73 0.41 -0.44 -0.55 8.40 7.08 1c3dA1 ALA 221 HA -1.41 0.04 0.42 -0.75 4.34 2.64 1c3dA1 ALA 221 HB3 -1.54 -0.01 -0.07 -0.04 1.41 -0.24 1c3dA1 LYS 222 H -0.50 0.34 0.40 -0.55 8.42 8.10 1c3dA1 LYS 222 HA -0.23 0.06 0.50 -0.75 4.32 3.90 1c3dA1 LYS 222 HB2 -0.23 0.03 0.20 -0.04 1.87 1.83 1c3dA1 LYS 222 HB3 -0.27 -0.05 0.13 -0.04 1.79 1.56 1c3dA1 LYS 222 HG2 -0.13 -0.00 -0.06 -0.04 1.46 1.23 1c3dA1 LYS 222 HG3 -0.13 0.02 0.08 -0.04 1.46 1.39 1c3dA1 LYS 222 HD2 -0.10 0.01 0.01 -0.04 1.69 1.56 1c3dA1 LYS 222 HD3 -0.10 -0.03 -0.04 -0.04 1.68 1.47 1c3dA1 LYS 222 HE2 -0.06 0.02 -0.00 -0.04 2.99 2.91 1c3dA1 LYS 222 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1c3dA1 ASP 223 H -0.16 0.18 0.22 -0.55 8.40 8.09 1c3dA1 ASP 223 HA -0.12 0.04 0.34 -0.75 4.63 4.13 1c3dA1 ASP 223 HB2 -0.14 0.08 -0.34 -0.04 2.71 2.27 1c3dA1 ASP 223 HB3 -0.09 0.04 0.17 -0.04 2.70 2.77 1c3dA1 LYS 224 H -0.24 0.38 -0.54 -0.55 8.42 7.47 1c3dA1 LYS 224 HA -0.20 0.09 0.17 -0.75 4.32 3.63 1c3dA1 LYS 224 HB2 -0.26 0.19 -0.05 -0.04 1.87 1.71 1c3dA1 LYS 224 HB3 -0.70 0.01 0.21 -0.04 1.79 1.26 1c3dA1 LYS 224 HG2 -0.07 0.04 0.00 -0.04 1.46 1.39 1c3dA1 LYS 224 HG3 -0.13 -0.08 -0.16 -0.04 1.46 1.06 1c3dA1 LYS 224 HD2 -0.16 -0.01 -0.06 -0.04 1.69 1.43 1c3dA1 LYS 224 HD3 -0.33 0.02 -0.00 -0.04 1.68 1.33 1c3dA1 LYS 224 HE2 0.07 0.01 -0.04 -0.04 2.99 2.99 1c3dA1 LYS 224 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1c3dA1 ASN 225 H -0.29 0.45 -0.41 -0.55 8.53 7.73 1c3dA1 ASN 225 HA -0.06 0.24 0.94 -0.75 4.76 5.13 1c3dA1 ASN 225 HB2 0.06 0.10 -0.11 -0.04 2.88 2.88 1c3dA1 ASN 225 HB3 -0.07 0.04 -0.26 -0.04 2.79 2.46 1c3dA1 ASN 225 HD21 0.09 -0.08 -0.08 -0.04 7.03 6.93 1c3dA1 ASN 225 HD22 0.09 0.01 -0.04 -0.04 7.74 7.76 1c3dA1 ARG 226 H -0.46 0.28 0.06 -0.55 8.46 7.79 1c3dA1 ARG 226 HA -0.10 0.14 0.56 -0.75 4.34 4.18 1c3dA1 ARG 226 HB2 -1.57 -0.03 -0.03 -0.04 1.90 0.23 1c3dA1 ARG 226 HB3 -2.02 0.15 -0.32 -0.04 1.80 -0.44 1c3dA1 ARG 226 HG2 -0.55 -0.04 -0.07 -0.04 1.67 0.98 1c3dA1 ARG 226 HG3 -0.63 -0.08 -0.32 -0.04 1.67 0.61 1c3dA1 ARG 226 HD2 -1.14 0.02 -0.15 -0.04 3.22 1.91 1c3dA1 ARG 226 HD3 -0.74 0.05 -0.20 -0.04 3.22 2.28 1c3dA1 TRP 227 H 0.15 0.24 0.08 -0.55 7.97 7.90 1c3dA1 TRP 227 HA -0.16 0.19 0.77 -0.75 4.62 4.67 1c3dA1 TRP 227 HB2 -0.08 -0.04 -0.10 -0.04 3.23 2.98 1c3dA1 TRP 227 HB3 -0.05 -0.05 -0.16 -0.04 3.23 2.93 1c3dA1 TRP 227 HD1 -0.11 -0.03 -0.07 -0.04 7.22 6.97 1c3dA1 TRP 227 HE1 -0.67 0.25 -0.05 -0.04 10.20 9.69 1c3dA1 TRP 227 HE3 -0.15 -0.17 -0.25 -0.04 7.59 6.97 1c3dA1 TRP 227 HZ2 -1.25 0.06 -0.20 -0.04 7.44 6.01 1c3dA1 TRP 227 HZ3 0.06 0.08 -0.32 -0.04 7.13 6.91 1c3dA1 TRP 227 HH2 -0.02 0.05 -0.17 -0.04 7.19 7.01 1c3dA1 GLU 228 H -0.08 0.34 0.15 -0.55 8.60 8.47 1c3dA1 GLU 228 HA 0.09 0.09 0.85 -0.75 4.29 4.56 1c3dA1 GLU 228 HB2 0.03 0.03 0.02 -0.04 2.09 2.13 1c3dA1 GLU 228 HB3 -0.06 0.06 -0.18 -0.04 1.99 1.77 1c3dA1 GLU 228 HG2 -0.19 0.02 -0.15 -0.04 2.34 1.98 1c3dA1 GLU 228 HG3 -0.08 0.01 -0.05 -0.04 2.34 2.19 1c3dA1 ASP 229 H 0.09 0.18 0.15 -0.55 8.40 8.28 1c3dA1 ASP 229 HA 0.04 0.28 0.84 -0.75 4.63 5.04 1c3dA1 ASP 229 HB2 0.12 -0.06 -0.02 -0.04 2.71 2.71 1c3dA1 ASP 229 HB3 0.07 0.12 0.01 -0.04 2.70 2.86 1c3dA1 PRO 230 HA 0.02 0.12 0.56 -0.51 4.44 4.63 1c3dA1 PRO 230 HB2 0.01 0.03 0.19 -0.04 2.28 2.47 1c3dA1 PRO 230 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 1c3dA1 PRO 230 HG2 0.02 -0.01 0.14 -0.04 2.03 2.14 1c3dA1 PRO 230 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 1c3dA1 PRO 230 HD2 0.03 0.03 0.22 -0.04 3.68 3.91 1c3dA1 PRO 230 HD3 0.01 0.21 0.13 -0.04 3.65 3.96 1c3dA1 GLY 231 H 0.02 0.47 0.13 -0.55 8.43 8.51 1c3dA1 GLY 231 HA2 -0.01 0.13 0.40 -0.51 4.01 4.01 1c3dA1 GLY 231 HA3 0.01 -0.06 0.32 -0.51 4.01 3.76 1c3dA1 LYS 232 H -0.21 0.11 0.12 -0.55 8.42 7.89 1c3dA1 LYS 232 HA -0.15 0.14 0.54 -0.75 4.32 4.09 1c3dA1 LYS 232 HB2 -1.20 -0.07 0.17 -0.04 1.87 0.74 1c3dA1 LYS 232 HB3 -0.47 -0.07 0.08 -0.04 1.79 1.29 1c3dA1 LYS 232 HG2 -0.23 0.09 0.06 -0.04 1.46 1.33 1c3dA1 LYS 232 HG3 -0.31 0.01 0.08 -0.04 1.46 1.21 1c3dA1 LYS 232 HD2 -1.09 -0.04 0.02 -0.04 1.69 0.54 1c3dA1 LYS 232 HD3 -0.41 0.02 0.02 -0.04 1.68 1.27 1c3dA1 LYS 232 HE2 -0.11 0.02 0.00 -0.04 2.99 2.86 1c3dA1 LYS 232 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.89 1c3dA1 GLN 233 H -0.06 0.25 0.26 -0.55 8.47 8.37 1c3dA1 GLN 233 HA 0.06 0.12 0.44 -0.75 4.36 4.23 1c3dA1 GLN 233 HB2 -0.02 -0.02 0.17 -0.04 2.15 2.24 1c3dA1 GLN 233 HB3 0.01 0.07 0.02 -0.04 2.02 2.08 1c3dA1 GLN 233 HG2 0.08 0.02 0.08 -0.04 2.40 2.55 1c3dA1 GLN 233 HG3 0.02 0.03 0.12 -0.04 2.39 2.52 1c3dA1 GLN 233 HE21 0.01 0.05 0.02 -0.04 6.97 7.01 1c3dA1 GLN 233 HE22 0.03 -0.01 0.03 -0.04 7.69 7.70 1c3dA1 LEU 234 H -0.11 0.09 -0.21 -0.55 8.37 7.59 1c3dA1 LEU 234 HA -0.12 0.15 0.38 -0.75 4.35 4.01 1c3dA1 LEU 234 HB2 -0.11 -0.05 0.06 -0.04 1.64 1.50 1c3dA1 LEU 234 HB3 0.06 -0.01 -0.07 -0.04 1.64 1.57 1c3dA1 LEU 234 HG -0.04 0.02 0.01 -0.04 1.64 1.59 1c3dA1 LEU 234 HD13 0.06 0.02 -0.09 -0.04 0.93 0.87 1c3dA1 LEU 234 HD23 -0.21 0.01 -0.01 -0.04 0.89 0.64 1c3dA1 TYR 235 H -0.03 0.23 -0.26 -0.55 8.29 7.69 1c3dA1 TYR 235 HA 0.09 -0.04 0.49 -0.75 4.56 4.35 1c3dA1 TYR 235 HB2 0.02 0.23 0.11 -0.04 3.06 3.37 1c3dA1 TYR 235 HB3 -0.02 -0.03 0.06 -0.04 2.98 2.95 1c3dA1 TYR 235 HD2 -0.06 -0.02 -0.08 -0.04 7.15 6.95 1c3dA1 TYR 235 HE2 -0.08 0.04 -0.07 -0.04 6.85 6.70 1c3dA1 ASN 236 H 0.18 0.31 -0.24 -0.55 8.53 8.24 1c3dA1 ASN 236 HA 0.22 0.05 0.52 -0.75 4.76 4.80 1c3dA1 ASN 236 HB2 0.23 0.18 0.19 -0.04 2.88 3.44 1c3dA1 ASN 236 HB3 0.18 0.08 0.08 -0.04 2.79 3.09 1c3dA1 ASN 236 HD21 0.08 0.21 0.04 -0.04 7.03 7.32 1c3dA1 ASN 236 HD22 0.13 0.05 0.03 -0.04 7.74 7.91 1c3dA1 VAL 237 H 0.15 0.40 -0.10 -0.55 8.24 8.14 1c3dA1 VAL 237 HA 0.37 0.12 0.48 -0.75 4.13 4.35 1c3dA1 VAL 237 HB -0.14 -0.01 0.18 -0.04 2.12 2.11 1c3dA1 VAL 237 HG13 -0.19 0.01 -0.05 -0.04 0.97 0.70 1c3dA1 VAL 237 HG23 -0.11 0.05 0.02 -0.04 0.95 0.87 1c3dA1 GLU 238 H 0.15 0.41 -0.15 -0.55 8.60 8.46 1c3dA1 GLU 238 HA 0.07 0.07 0.35 -0.75 4.29 4.03 1c3dA1 GLU 238 HB2 0.18 -0.04 0.05 -0.04 2.09 2.24 1c3dA1 GLU 238 HB3 0.33 0.05 0.18 -0.04 1.99 2.51 1c3dA1 GLU 238 HG2 0.35 0.05 -0.19 -0.04 2.34 2.51 1c3dA1 GLU 238 HG3 0.18 0.09 -0.17 -0.04 2.34 2.40 1c3dA1 ALA 239 H 0.29 0.61 -0.05 -0.55 8.40 8.70 1c3dA1 ALA 239 HA 0.10 -0.02 0.40 -0.75 4.34 4.07 1c3dA1 ALA 239 HB3 0.25 0.04 0.05 -0.04 1.41 1.71 1c3dA1 THR 240 H 0.16 0.67 -0.11 -0.55 8.28 8.46 1c3dA1 THR 240 HA 0.04 -0.04 0.42 -0.75 4.39 4.06 1c3dA1 THR 240 HB 0.31 0.13 0.18 -0.04 4.32 4.89 1c3dA1 THR 240 HG23 0.24 0.01 0.03 -0.04 1.22 1.46 1c3dA1 SER 241 H 0.05 0.38 -0.40 -0.55 8.46 7.95 1c3dA1 SER 241 HA -0.04 0.06 0.44 -0.75 4.49 4.19 1c3dA1 SER 241 HB2 -0.12 0.05 0.07 -0.04 3.95 3.91 1c3dA1 SER 241 HB3 -0.13 0.10 -0.18 -0.04 3.93 3.68 1c3dA1 TYR 242 H -0.01 0.47 -0.08 -0.55 8.29 8.12 1c3dA1 TYR 242 HA -0.24 0.03 0.38 -0.75 4.56 3.97 1c3dA1 TYR 242 HB2 -0.14 0.07 0.08 -0.04 3.06 3.03 1c3dA1 TYR 242 HB3 -0.10 0.07 -0.25 -0.04 2.98 2.66 1c3dA1 TYR 242 HD2 -0.01 0.02 -0.06 -0.04 7.15 7.05 1c3dA1 TYR 242 HE2 0.19 -0.04 -0.06 -0.04 6.85 6.90 1c3dA1 ALA 243 H -0.20 0.55 -0.21 -0.55 8.40 8.00 1c3dA1 ALA 243 HA -0.19 0.02 0.34 -0.75 4.34 3.76 1c3dA1 ALA 243 HB3 -1.52 0.02 0.00 -0.04 1.41 -0.12 1c3dA1 LEU 244 H -0.15 0.53 -0.21 -0.55 8.37 8.00 1c3dA1 LEU 244 HA 0.01 0.01 0.40 -0.75 4.35 4.02 1c3dA1 LEU 244 HB2 0.01 0.03 0.05 -0.04 1.64 1.70 1c3dA1 LEU 244 HB3 -0.05 0.10 0.14 -0.04 1.64 1.79 1c3dA1 LEU 244 HG 0.05 0.03 -0.28 -0.04 1.64 1.39 1c3dA1 LEU 244 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.95 1c3dA1 LEU 244 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.67 1c3dA1 LEU 245 H -0.20 0.52 -0.16 -0.55 8.37 7.99 1c3dA1 LEU 245 HA -0.11 0.04 0.39 -0.75 4.35 3.91 1c3dA1 LEU 245 HB2 -0.79 0.13 0.16 -0.04 1.64 1.10 1c3dA1 LEU 245 HB3 -1.02 -0.03 -0.02 -0.04 1.64 0.53 1c3dA1 LEU 245 HG -0.20 0.03 0.05 -0.04 1.64 1.48 1c3dA1 LEU 245 HD13 -0.30 -0.03 -0.08 -0.04 0.93 0.48 1c3dA1 LEU 245 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.73 1c3dA1 ALA 246 H -0.21 0.47 -0.30 -0.55 8.40 7.82 1c3dA1 ALA 246 HA 0.07 0.03 0.39 -0.75 4.34 4.08 1c3dA1 ALA 246 HB3 -0.30 0.03 -0.03 -0.04 1.41 1.07 1c3dA1 LEU 247 H -0.01 0.61 -0.11 -0.55 8.37 8.32 1c3dA1 LEU 247 HA 0.01 -0.02 0.38 -0.75 4.35 3.96 1c3dA1 LEU 247 HB2 0.11 0.17 0.09 -0.04 1.64 1.98 1c3dA1 LEU 247 HB3 0.14 -0.05 -0.11 -0.04 1.64 1.58 1c3dA1 LEU 247 HG 0.19 0.16 -0.01 -0.04 1.64 1.94 1c3dA1 LEU 247 HD13 0.40 -0.02 -0.19 -0.04 0.93 1.07 1c3dA1 LEU 247 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 1c3dA1 LEU 248 H 0.04 0.55 -0.27 -0.55 8.37 8.14 1c3dA1 LEU 248 HA 0.13 0.00 0.47 -0.75 4.35 4.20 1c3dA1 LEU 248 HB2 0.09 0.12 0.07 -0.04 1.64 1.87 1c3dA1 LEU 248 HB3 0.19 0.00 -0.02 -0.04 1.64 1.77 1c3dA1 LEU 248 HG 0.16 0.16 -0.02 -0.04 1.64 1.90 1c3dA1 LEU 248 HD13 0.15 -0.01 -0.25 -0.04 0.93 0.78 1c3dA1 LEU 248 HD23 0.39 -0.02 -0.08 -0.04 0.89 1.14 1c3dA1 GLN 249 H 0.03 0.46 -0.19 -0.55 8.47 8.22 1c3dA1 GLN 249 HA 0.05 0.03 0.38 -0.75 4.36 4.07 1c3dA1 GLN 249 HB2 0.16 0.06 0.10 -0.04 2.15 2.43 1c3dA1 GLN 249 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 1c3dA1 GLN 249 HG2 0.01 -0.13 -0.49 -0.04 2.40 1.75 1c3dA1 GLN 249 HG3 -0.02 0.09 -0.18 -0.04 2.39 2.24 1c3dA1 GLN 249 HE21 0.02 -0.05 0.04 -0.04 6.97 6.94 1c3dA1 GLN 249 HE22 0.00 0.02 0.07 -0.04 7.69 7.74 1c3dA1 LEU 250 H -0.07 0.43 -0.24 -0.55 8.37 7.94 1c3dA1 LEU 250 HA -0.09 0.08 0.57 -0.75 4.35 4.16 1c3dA1 LEU 250 HB2 -0.10 0.01 0.10 -0.04 1.64 1.61 1c3dA1 LEU 250 HB3 -0.10 -0.09 0.06 -0.04 1.64 1.48 1c3dA1 LEU 250 HG -0.15 0.12 0.02 -0.04 1.64 1.58 1c3dA1 LEU 250 HD13 -0.16 -0.05 -0.10 -0.04 0.93 0.58 1c3dA1 LEU 250 HD23 -0.12 -0.01 0.04 -0.04 0.89 0.75 1c3dA1 LYS 251 H -0.19 0.24 -0.72 -0.55 8.42 7.19 1c3dA1 LYS 251 HA -1.08 0.06 0.31 -0.75 4.32 2.85 1c3dA1 LYS 251 HB2 -0.19 0.13 -0.02 -0.04 1.87 1.75 1c3dA1 LYS 251 HB3 -0.31 -0.11 0.22 -0.04 1.79 1.54 1c3dA1 LYS 251 HG2 0.09 0.04 0.04 -0.04 1.46 1.58 1c3dA1 LYS 251 HG3 -0.06 0.16 -0.29 -0.04 1.46 1.23 1c3dA1 LYS 251 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.56 1c3dA1 LYS 251 HD3 0.08 -0.08 0.02 -0.04 1.68 1.66 1c3dA1 LYS 251 HE2 0.04 -0.09 0.01 -0.04 2.99 2.91 1c3dA1 LYS 251 HE3 0.08 -0.01 0.01 -0.04 2.99 3.04 1c3dA1 ASP 252 H -0.28 0.59 -0.20 -0.55 8.40 7.95 1c3dA1 ASP 252 HA -0.12 0.10 0.62 -0.75 4.63 4.47 1c3dA1 ASP 252 HB2 -0.06 0.09 -0.01 -0.04 2.71 2.69 1c3dA1 ASP 252 HB3 -0.00 0.01 0.17 -0.04 2.70 2.83 1c3dA1 PHE 253 H -0.46 0.50 -0.31 -0.55 8.34 7.52 1c3dA1 PHE 253 HA 0.14 0.05 0.26 -0.75 4.62 4.32 1c3dA1 PHE 253 HB2 0.07 -0.00 0.06 -0.04 3.15 3.23 1c3dA1 PHE 253 HB3 0.09 0.04 0.10 -0.04 3.06 3.26 1c3dA1 PHE 253 HD2 0.08 -0.05 -0.00 -0.04 7.28 7.26 1c3dA1 PHE 253 HE2 0.04 -0.02 0.00 -0.04 7.38 7.37 1c3dA1 PHE 253 HZ 0.03 0.06 0.05 -0.04 7.32 7.42 1c3dA1 ASP 254 H 0.16 0.07 -0.39 -0.55 8.40 7.69 1c3dA1 ASP 254 HA 0.15 0.11 0.43 -0.75 4.63 4.56 1c3dA1 ASP 254 HB2 0.15 0.00 -0.02 -0.04 2.71 2.80 1c3dA1 ASP 254 HB3 0.11 0.01 0.03 -0.04 2.70 2.80 1c3dA1 PHE 255 H 0.29 0.25 -0.12 -0.55 8.34 8.21 1c3dA1 PHE 255 HA 0.08 0.09 0.55 -0.75 4.62 4.59 1c3dA1 PHE 255 HB2 0.09 -0.08 0.09 -0.04 3.15 3.21 1c3dA1 PHE 255 HB3 0.14 0.08 0.02 -0.04 3.06 3.25 1c3dA1 PHE 255 HD2 0.15 -0.03 -0.08 -0.04 7.28 7.28 1c3dA1 PHE 255 HE2 0.05 -0.05 -0.08 -0.04 7.38 7.25 1c3dA1 PHE 255 HZ -0.19 0.06 0.02 -0.04 7.32 7.17 1c3dA1 VAL 256 H 0.28 0.16 -0.32 -0.55 8.24 7.80 1c3dA1 VAL 256 HA 0.25 -0.01 0.33 -0.75 4.13 3.94 1c3dA1 VAL 256 HB 0.32 0.21 0.08 -0.04 2.12 2.69 1c3dA1 VAL 256 HG13 0.29 -0.02 -0.17 -0.04 0.97 1.03 1c3dA1 VAL 256 HG23 0.29 0.04 -0.16 -0.04 0.95 1.09 1c3dA1 PRO 257 HA 0.04 -0.01 0.38 -0.51 4.44 4.34 1c3dA1 PRO 257 HB2 0.05 0.06 0.04 -0.04 2.28 2.39 1c3dA1 PRO 257 HB3 0.07 -0.03 0.05 -0.04 2.02 2.07 1c3dA1 PRO 257 HG2 0.10 0.03 0.06 -0.04 2.03 2.19 1c3dA1 PRO 257 HG3 0.16 0.02 0.06 -0.04 2.03 2.23 1c3dA1 PRO 257 HD2 0.11 0.28 -0.20 -0.04 3.68 3.82 1c3dA1 PRO 257 HD3 0.20 0.29 0.10 -0.04 3.65 4.20 1c3dA1 PRO 258 HA 0.02 -0.02 0.47 -0.51 4.44 4.40 1c3dA1 PRO 258 HB2 -0.14 0.28 0.10 -0.04 2.28 2.48 1c3dA1 PRO 258 HB3 -0.08 -0.03 0.04 -0.04 2.02 1.90 1c3dA1 PRO 258 HG2 -0.18 0.07 0.07 -0.04 2.03 1.95 1c3dA1 PRO 258 HG3 -0.06 -0.06 0.04 -0.04 2.03 1.91 1c3dA1 PRO 258 HD2 -0.04 0.48 -0.27 -0.04 3.68 3.81 1c3dA1 PRO 258 HD3 0.00 0.09 0.01 -0.04 3.65 3.71 1c3dA1 VAL 259 H 0.07 0.39 -0.16 -0.55 8.24 7.99 1c3dA1 VAL 259 HA 0.18 0.27 0.54 -0.75 4.13 4.36 1c3dA1 VAL 259 HB 0.17 0.13 0.14 -0.04 2.12 2.52 1c3dA1 VAL 259 HG13 0.21 -0.04 -0.12 -0.04 0.97 0.98 1c3dA1 VAL 259 HG23 0.40 0.02 -0.07 -0.04 0.95 1.26 1c3dA1 VAL 260 H -0.00 0.56 -0.01 -0.55 8.24 8.24 1c3dA1 VAL 260 HA -0.07 -0.01 0.42 -0.75 4.13 3.71 1c3dA1 VAL 260 HB -0.25 0.08 0.07 -0.04 2.12 1.98 1c3dA1 VAL 260 HG13 -0.45 -0.01 -0.05 -0.04 0.97 0.42 1c3dA1 VAL 260 HG23 -0.68 0.04 -0.03 -0.04 0.95 0.23 1c3dA1 ARG 261 H 0.03 0.62 -0.20 -0.55 8.46 8.35 1c3dA1 ARG 261 HA 0.00 -0.00 0.39 -0.75 4.34 3.98 1c3dA1 ARG 261 HB2 0.03 0.07 0.12 -0.04 1.90 2.08 1c3dA1 ARG 261 HB3 0.07 0.15 0.19 -0.04 1.80 2.17 1c3dA1 ARG 261 HG2 0.04 -0.04 -0.13 -0.04 1.67 1.49 1c3dA1 ARG 261 HG3 0.02 -0.04 0.03 -0.04 1.67 1.64 1c3dA1 ARG 261 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 1c3dA1 ARG 261 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 1c3dA1 TRP 262 H 0.24 0.62 -0.08 -0.55 7.97 8.21 1c3dA1 TRP 262 HA -0.02 -0.05 0.32 -0.75 4.62 4.13 1c3dA1 TRP 262 HB2 -0.00 0.03 0.11 -0.04 3.23 3.33 1c3dA1 TRP 262 HB3 0.02 0.22 0.20 -0.04 3.23 3.64 1c3dA1 TRP 262 HD1 -0.01 -0.00 -0.06 -0.04 7.22 7.10 1c3dA1 TRP 262 HE1 -0.01 -0.05 -0.09 -0.04 10.20 10.01 1c3dA1 TRP 262 HE3 0.03 0.15 -0.13 -0.04 7.59 7.59 1c3dA1 TRP 262 HZ2 0.01 -0.06 -0.09 -0.04 7.44 7.25 1c3dA1 TRP 262 HZ3 0.02 -0.02 -0.02 -0.04 7.13 7.06 1c3dA1 TRP 262 HH2 0.01 -0.11 -0.20 -0.04 7.19 6.85 1c3dA1 LEU 263 H 0.25 0.64 -0.11 -0.55 8.37 8.61 1c3dA1 LEU 263 HA -0.15 -0.08 0.42 -0.75 4.35 3.79 1c3dA1 LEU 263 HB2 0.02 0.13 0.19 -0.04 1.64 1.94 1c3dA1 LEU 263 HB3 -0.05 -0.06 0.01 -0.04 1.64 1.50 1c3dA1 LEU 263 HG 0.38 0.12 0.04 -0.04 1.64 2.15 1c3dA1 LEU 263 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 1c3dA1 LEU 263 HD23 0.19 -0.05 0.01 -0.04 0.89 1.00 1c3dA1 ASN 264 H -0.07 0.73 -0.15 -0.55 8.53 8.50 1c3dA1 ASN 264 HA -0.12 -0.02 0.43 -0.75 4.76 4.29 1c3dA1 ASN 264 HB2 -0.05 0.16 0.23 -0.04 2.88 3.18 1c3dA1 ASN 264 HB3 -0.04 -0.09 -0.02 -0.04 2.79 2.60 1c3dA1 ASN 264 HD21 -0.00 0.01 -0.09 -0.04 7.03 6.92 1c3dA1 ASN 264 HD22 -0.01 -0.08 -0.06 -0.04 7.74 7.55 1c3dA1 GLU 265 H -0.15 0.71 -0.03 -0.55 8.60 8.57 1c3dA1 GLU 265 HA -0.12 -0.01 0.35 -0.75 4.29 3.76 1c3dA1 GLU 265 HB2 -0.24 0.10 0.09 -0.04 2.09 1.99 1c3dA1 GLU 265 HB3 -0.14 -0.10 0.07 -0.04 1.99 1.78 1c3dA1 GLU 265 HG2 -0.05 -0.07 0.01 -0.04 2.34 2.19 1c3dA1 GLU 265 HG3 -0.06 0.31 0.09 -0.04 2.34 2.64 1c3dA1 GLN 266 H -0.42 0.38 -0.60 -0.55 8.47 7.28 1c3dA1 GLN 266 HA -0.39 -0.02 0.42 -0.75 4.36 3.62 1c3dA1 GLN 266 HB2 -0.37 0.20 0.13 -0.04 2.15 2.07 1c3dA1 GLN 266 HB3 -0.32 -0.16 0.04 -0.04 2.02 1.53 1c3dA1 GLN 266 HG2 -1.35 0.33 0.04 -0.04 2.40 1.38 1c3dA1 GLN 266 HG3 -1.01 -0.15 0.01 -0.04 2.39 1.20 1c3dA1 GLN 266 HE21 -0.81 -0.09 -0.10 -0.04 6.97 5.94 1c3dA1 GLN 266 HE22 -1.78 0.31 -0.08 -0.04 7.69 6.10 1c3dA1 ARG 267 H -0.24 0.62 -0.26 -0.55 8.46 8.02 1c3dA1 ARG 267 HA -0.39 0.06 0.27 -0.75 4.34 3.53 1c3dA1 ARG 267 HB2 -0.07 0.12 -0.27 -0.04 1.90 1.64 1c3dA1 ARG 267 HB3 0.04 -0.11 0.20 -0.04 1.80 1.88 1c3dA1 ARG 267 HG2 0.07 -0.07 0.03 -0.04 1.67 1.65 1c3dA1 ARG 267 HG3 -0.07 0.18 -0.01 -0.04 1.67 1.74 1c3dA1 ARG 267 HD2 0.04 -0.07 -0.01 -0.04 3.22 3.14 1c3dA1 ARG 267 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.14 1c3dA1 TYR 268 H -0.26 0.19 -0.17 -0.55 8.29 7.50 1c3dA1 TYR 268 HA -0.15 0.09 0.63 -0.75 4.56 4.37 1c3dA1 TYR 268 HB2 -0.18 0.04 -0.05 -0.04 3.06 2.83 1c3dA1 TYR 268 HB3 -0.25 0.06 0.07 -0.04 2.98 2.82 1c3dA1 TYR 268 HD2 -0.09 0.10 -0.08 -0.04 7.15 7.05 1c3dA1 TYR 268 HE2 0.06 0.04 -0.23 -0.04 6.85 6.68 1c3dA1 TYR 269 H -0.27 0.18 0.11 -0.55 8.29 7.76 1c3dA1 TYR 269 HA 0.18 0.22 0.86 -0.75 4.56 5.07 1c3dA1 TYR 269 HB2 0.07 0.03 0.04 -0.04 3.06 3.16 1c3dA1 TYR 269 HB3 0.24 0.03 0.05 -0.04 2.98 3.26 1c3dA1 TYR 269 HD2 0.06 0.01 -0.10 -0.04 7.15 7.08 1c3dA1 TYR 269 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.78 1c3dA1 GLY 270 H -1.52 -0.04 -0.17 -0.55 8.43 6.15 1c3dA1 GLY 270 HA2 -0.35 -0.07 0.27 -0.51 4.01 3.35 1c3dA1 GLY 270 HA3 0.10 0.09 0.33 -0.51 4.01 4.02 1c3dA1 GLY 271 H 0.15 -0.01 0.04 -0.55 8.43 8.07 1c3dA1 GLY 271 HA2 0.14 -0.01 0.34 -0.51 4.01 3.96 1c3dA1 GLY 271 HA3 0.25 0.24 0.56 -0.51 4.01 4.55 1c3dA1 GLY 272 H 0.13 0.12 0.08 -0.55 8.43 8.22 1c3dA1 GLY 272 HA2 0.12 0.04 0.32 -0.51 4.01 3.98 1c3dA1 GLY 272 HA3 0.14 0.28 0.80 -0.51 4.01 4.72 1c3dA1 TYR 273 H 0.22 0.18 0.12 -0.55 8.29 8.25 1c3dA1 TYR 273 HA 0.06 0.01 0.42 -0.75 4.56 4.29 1c3dA1 TYR 273 HB2 0.04 0.04 0.13 -0.04 3.06 3.23 1c3dA1 TYR 273 HB3 0.04 0.04 0.11 -0.04 2.98 3.14 1c3dA1 TYR 273 HD2 0.04 0.03 -0.06 -0.04 7.15 7.12 1c3dA1 TYR 273 HE2 0.04 0.01 -0.02 -0.04 6.85 6.85 1c3dA1 GLY 274 H -0.56 0.10 0.17 -0.55 8.43 7.59 1c3dA1 GLY 274 HA2 -0.29 0.03 0.26 -0.51 4.01 3.49 1c3dA1 GLY 274 HA3 -0.23 0.06 0.45 -0.51 4.01 3.79 1c3dA1 SER 275 H 0.01 0.34 -0.30 -0.55 8.46 7.96 1c3dA1 SER 275 HA 0.14 0.11 0.51 -0.75 4.49 4.50 1c3dA1 SER 275 HB2 0.29 -0.10 -0.05 -0.04 3.95 4.05 1c3dA1 SER 275 HB3 0.19 0.16 -0.45 -0.04 3.93 3.79 1c3dA1 THR 276 H 0.03 0.07 -0.19 -0.55 8.28 7.64 1c3dA1 THR 276 HA 0.16 0.12 0.35 -0.75 4.39 4.26 1c3dA1 THR 276 HB -0.01 0.06 0.18 -0.04 4.32 4.50 1c3dA1 THR 276 HG23 0.08 0.02 -0.05 -0.04 1.22 1.23 1c3dA1 GLN 277 H 0.08 0.12 -0.16 -0.55 8.47 7.96 1c3dA1 GLN 277 HA 0.22 0.13 0.29 -0.75 4.36 4.25 1c3dA1 GLN 277 HB2 0.14 -0.11 -0.03 -0.04 2.15 2.10 1c3dA1 GLN 277 HB3 0.24 0.04 -0.07 -0.04 2.02 2.19 1c3dA1 GLN 277 HG2 0.04 0.09 -0.21 -0.04 2.40 2.28 1c3dA1 GLN 277 HG3 0.18 0.07 -0.36 -0.04 2.39 2.24 1c3dA1 GLN 277 HE21 -0.85 0.01 -0.09 -0.04 6.97 6.00 1c3dA1 GLN 277 HE22 -0.06 0.38 0.05 -0.04 7.69 8.02 1c3dA1 ALA 278 H 0.15 0.09 -0.20 -0.55 8.40 7.90 1c3dA1 ALA 278 HA 0.10 0.04 0.41 -0.75 4.34 4.13 1c3dA1 ALA 278 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 1c3dA1 THR 279 H 0.28 0.61 -0.18 -0.55 8.28 8.44 1c3dA1 THR 279 HA 0.39 0.04 0.37 -0.75 4.39 4.44 1c3dA1 THR 279 HB 0.26 0.10 0.09 -0.04 4.32 4.73 1c3dA1 THR 279 HG23 0.19 0.03 -0.12 -0.04 1.22 1.28 1c3dA1 PHE 280 H 0.38 0.56 -0.00 -0.55 8.34 8.73 1c3dA1 PHE 280 HA 0.16 0.06 0.35 -0.75 4.62 4.44 1c3dA1 PHE 280 HB2 0.25 0.01 0.09 -0.04 3.15 3.45 1c3dA1 PHE 280 HB3 0.21 -0.02 0.11 -0.04 3.06 3.32 1c3dA1 PHE 280 HD2 0.09 -0.01 -0.17 -0.04 7.28 7.15 1c3dA1 PHE 280 HE2 -0.03 0.02 -0.08 -0.04 7.38 7.25 1c3dA1 PHE 280 HZ -0.09 0.15 -0.12 -0.04 7.32 7.23 1c3dA1 MET 281 H 0.27 0.59 -0.10 -0.55 8.47 8.68 1c3dA1 MET 281 HA 0.05 0.04 0.33 -0.75 4.52 4.19 1c3dA1 MET 281 HB2 -0.00 0.03 0.14 -0.04 2.15 2.28 1c3dA1 MET 281 HB3 -0.26 -0.02 0.00 -0.04 2.03 1.71 1c3dA1 MET 281 HG2 0.13 0.06 0.08 -0.04 2.63 2.86 1c3dA1 MET 281 HG3 -0.48 -0.07 -0.02 -0.04 2.56 1.96 1c3dA1 MET 281 HE3 -0.47 0.00 -0.07 -0.04 2.10 1.52 1c3dA1 VAL 282 H 0.02 0.65 -0.10 -0.55 8.24 8.26 1c3dA1 VAL 282 HA -0.13 0.02 0.40 -0.75 4.13 3.66 1c3dA1 VAL 282 HB -0.07 -0.04 0.10 -0.04 2.12 2.06 1c3dA1 VAL 282 HG13 -0.49 0.04 -0.01 -0.04 0.97 0.48 1c3dA1 VAL 282 HG23 -0.31 0.00 -0.01 -0.04 0.95 0.59 1c3dA1 PHE 283 H -0.03 0.44 -0.22 -0.55 8.34 7.98 1c3dA1 PHE 283 HA -0.21 0.06 0.48 -0.75 4.62 4.19 1c3dA1 PHE 283 HB2 -0.12 0.12 0.06 -0.04 3.15 3.16 1c3dA1 PHE 283 HB3 -0.14 0.02 0.01 -0.04 3.06 2.91 1c3dA1 PHE 283 HD2 -0.77 0.09 -0.01 -0.04 7.28 6.54 1c3dA1 PHE 283 HE2 -0.32 -0.05 -0.26 -0.04 7.38 6.71 1c3dA1 PHE 283 HZ -0.08 0.01 -0.06 -0.04 7.32 7.15 1c3dA1 GLN 284 H -0.06 0.48 -0.17 -0.55 8.47 8.18 1c3dA1 GLN 284 HA 0.03 0.05 0.44 -0.75 4.36 4.13 1c3dA1 GLN 284 HB2 -0.40 0.02 0.07 -0.04 2.15 1.79 1c3dA1 GLN 284 HB3 -0.07 0.01 0.11 -0.04 2.02 2.03 1c3dA1 GLN 284 HG2 0.01 -0.00 -0.21 -0.04 2.40 2.16 1c3dA1 GLN 284 HG3 -0.10 -0.00 0.01 -0.04 2.39 2.26 1c3dA1 GLN 284 HE21 0.19 -0.01 -0.05 -0.04 6.97 7.06 1c3dA1 GLN 284 HE22 0.09 0.02 -0.04 -0.04 7.69 7.72 1c3dA1 ALA 285 H -0.05 0.62 -0.07 -0.55 8.40 8.35 1c3dA1 ALA 285 HA -0.01 0.02 0.36 -0.75 4.34 3.95 1c3dA1 ALA 285 HB3 -0.08 0.01 0.13 -0.04 1.41 1.43 1c3dA1 LEU 286 H -0.01 0.60 -0.06 -0.55 8.37 8.35 1c3dA1 LEU 286 HA 0.14 0.03 0.43 -0.75 4.35 4.20 1c3dA1 LEU 286 HB2 -0.01 0.05 0.11 -0.04 1.64 1.75 1c3dA1 LEU 286 HB3 0.24 -0.01 0.03 -0.04 1.64 1.86 1c3dA1 LEU 286 HG -0.14 0.09 0.08 -0.04 1.64 1.64 1c3dA1 LEU 286 HD13 -0.22 -0.01 -0.05 -0.04 0.93 0.60 1c3dA1 LEU 286 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.79 1c3dA1 ALA 287 H 0.24 0.46 -0.28 -0.55 8.40 8.28 1c3dA1 ALA 287 HA 0.14 0.04 0.46 -0.75 4.34 4.23 1c3dA1 ALA 287 HB3 0.17 0.02 0.10 -0.04 1.41 1.65 1c3dA1 GLN 288 H 0.14 0.49 -0.24 -0.55 8.47 8.32 1c3dA1 GLN 288 HA 0.09 0.01 0.43 -0.75 4.36 4.15 1c3dA1 GLN 288 HB2 0.10 0.14 0.13 -0.04 2.15 2.48 1c3dA1 GLN 288 HB3 0.09 0.09 0.05 -0.04 2.02 2.21 1c3dA1 GLN 288 HG2 0.08 -0.03 -0.01 -0.04 2.40 2.40 1c3dA1 GLN 288 HG3 0.10 -0.03 -0.01 -0.04 2.39 2.40 1c3dA1 GLN 288 HE21 0.08 -0.01 -0.01 -0.04 6.97 6.99 1c3dA1 GLN 288 HE22 0.08 0.01 -0.01 -0.04 7.69 7.73 1c3dA1 TYR 289 H 0.23 0.37 -0.26 -0.55 8.29 8.07 1c3dA1 TYR 289 HA 0.07 -0.03 0.44 -0.75 4.56 4.29 1c3dA1 TYR 289 HB2 0.07 -0.03 0.07 -0.04 3.06 3.12 1c3dA1 TYR 289 HB3 0.07 0.18 0.20 -0.04 2.98 3.39 1c3dA1 TYR 289 HD2 0.08 0.01 -0.03 -0.04 7.15 7.18 1c3dA1 TYR 289 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.80 1c3dA1 GLN 290 H 0.12 0.46 -0.16 -0.55 8.47 8.35 1c3dA1 GLN 290 HA -0.22 0.02 0.39 -0.75 4.36 3.79 1c3dA1 GLN 290 HB2 -0.02 0.14 0.12 -0.04 2.15 2.35 1c3dA1 GLN 290 HB3 -0.08 0.01 -0.03 -0.04 2.02 1.88 1c3dA1 GLN 290 HG2 0.17 0.22 0.12 -0.04 2.40 2.87 1c3dA1 GLN 290 HG3 -0.02 -0.09 -0.01 -0.04 2.39 2.23 1c3dA1 GLN 290 HE21 0.16 -0.02 -0.01 -0.04 6.97 7.06 1c3dA1 GLN 290 HE22 0.34 0.00 -0.00 -0.04 7.69 7.98 1c3dA1 LYS 291 H -0.02 0.35 -0.26 -0.55 8.42 7.94 1c3dA1 LYS 291 HA -0.06 0.04 0.52 -0.75 4.32 4.07 1c3dA1 LYS 291 HB2 0.02 0.04 0.18 -0.04 1.87 2.07 1c3dA1 LYS 291 HB3 0.00 -0.05 -0.04 -0.04 1.79 1.65 1c3dA1 LYS 291 HG2 -0.04 -0.00 0.05 -0.04 1.46 1.43 1c3dA1 LYS 291 HG3 -0.02 0.05 0.03 -0.04 1.46 1.47 1c3dA1 LYS 291 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.66 1c3dA1 LYS 291 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1c3dA1 LYS 291 HE2 0.05 0.02 -0.04 -0.04 2.99 2.98 1c3dA1 LYS 291 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 1c3dA1 ASP 292 H -0.02 0.48 -0.08 -0.55 8.40 8.23 1c3dA1 ASP 292 HA -0.05 0.18 0.94 -0.75 4.63 4.95 1c3dA1 ASP 292 HB2 0.12 0.02 0.04 -0.04 2.71 2.84 1c3dA1 ASP 292 HB3 0.15 -0.06 0.01 -0.04 2.70 2.77 1c3dA1 ALA 293 H -0.22 0.58 0.11 -0.55 8.40 8.32 1c3dA1 ALA 293 HA -0.59 0.04 0.62 -0.75 4.34 3.66 1c3dA1 ALA 293 HB3 -0.33 -0.00 0.10 -0.04 1.41 1.14 1c3dA1 PRO 294 HA -0.20 0.15 0.28 -0.51 4.44 4.16 1c3dA1 PRO 294 HB2 -0.19 -0.04 0.09 -0.04 2.28 2.10 1c3dA1 PRO 294 HB3 -0.15 -0.01 0.08 -0.04 2.02 1.91 1c3dA1 PRO 294 HG2 -0.45 -0.04 0.10 -0.04 2.03 1.60 1c3dA1 PRO 294 HG3 -0.35 0.11 0.07 -0.04 2.03 1.82 1c3dA1 PRO 294 HD2 -1.08 -0.02 0.21 -0.04 3.68 2.74 1c3dA1 PRO 294 HD3 -1.26 0.43 0.40 -0.04 3.65 3.19