============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TRP 14 1.040 -27.212 -13.607 18.612 -99.200 -91.000 TRP6 14 1.020 -28.515 -11.771 19.367 -99.200 -91.000 PHE 19 1.000 -23.051 -25.656 3.562 -99.200 -91.000 TRP 37 1.040 -12.607 -9.563 14.201 -99.200 -91.000 TRP6 37 1.020 -10.730 -11.004 14.223 -99.200 -91.000 HIS 43 0.900 -16.234 -28.749 19.654 -99.200 -91.000 TYR 47 0.840 -11.663 -33.975 19.466 -99.200 -91.000 TRP 50 1.040 -14.093 -37.621 17.266 -99.200 -91.000 TRP6 50 1.020 -15.898 -36.232 17.893 -99.200 -91.000 PHE 54 1.000 -13.132 -29.384 8.665 -99.200 -91.000 HIS 66 0.900 -36.522 -19.326 10.490 -99.200 -91.000 TYR 71 0.840 -28.248 -18.442 -2.022 -99.200 -91.000 TYR 85 0.840 -6.230 -14.844 14.052 -99.200 -91.000 HIS 87 0.900 -6.406 -19.897 24.785 -99.200 -91.000 TYR 90 0.840 -8.941 -27.175 21.149 -99.200 -91.000 TRP 92 1.040 -5.448 -30.885 20.548 -99.200 -91.000 TRP6 92 1.020 -4.610 -33.085 20.185 -99.200 -91.000 PHE 111 1.000 -23.544 -5.190 11.711 -99.200 -91.000 TYR 114 0.840 -34.579 -10.694 7.618 -99.200 -91.000 HIS 116 0.900 -27.778 -5.339 15.424 -99.200 -91.000 TYR 134 0.840 -29.850 -15.463 38.203 -99.200 -91.000 TRP 141 1.040 -30.210 -23.842 11.202 -99.200 -91.000 TRP6 141 1.020 -28.678 -22.054 11.451 -99.200 -91.000 PHE 179 1.000 -21.810 -21.527 31.152 -99.200 -91.000 TYR 183 0.840 -35.150 -27.169 32.291 -99.200 -91.000 PHE 202 1.000 -26.182 -20.412 28.399 -99.200 -91.000 PHE 208 1.000 -28.740 -5.783 36.291 -99.200 -91.000 TRP 212 1.040 -31.374 -10.681 23.428 -99.200 -91.000 TRP6 212 1.020 -32.111 -12.659 24.506 -99.200 -91.000 TYR 213 0.840 -24.300 -7.888 27.781 -99.200 -91.000 TRP 220 1.040 -16.845 -30.884 27.269 -99.200 -91.000 TRP6 220 1.020 -17.413 -32.590 28.815 -99.200 -91.000 TYR 230 0.840 -26.811 -31.826 34.733 -99.200 -91.000 PHE 232 1.000 -19.730 -30.212 31.731 -99.200 -91.000 TYR 233 0.840 -23.703 -24.807 27.101 -99.200 -91.000 HIS 235 0.900 -17.015 -18.039 32.615 -99.200 -91.000 PHE 237 1.000 -15.334 -11.479 32.656 -99.200 -91.000 TRP 242 1.040 -6.770 -16.006 22.582 -99.200 -91.000 TRP6 242 1.020 -8.581 -16.660 21.192 -99.200 -91.000 PHE 250 1.000 -3.070 -11.755 15.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d3pB1 ILE 37 HA 0.04 -0.12 0.11 -0.75 4.18 3.46 1d3pB1 ILE 37 HB -0.01 -0.02 -0.17 -0.04 1.89 1.65 1d3pB1 ILE 37 HG12 -0.02 -0.04 -0.19 -0.04 1.49 1.20 1d3pB1 ILE 37 HG13 -0.04 0.02 -0.29 -0.04 1.21 0.85 1d3pB1 ILE 37 HG23 0.02 -0.02 -0.43 -0.04 0.93 0.46 1d3pB1 ILE 37 HD13 0.04 -0.03 -0.28 -0.04 0.88 0.57 1d3pB1 VAL 38 H 0.05 0.54 0.05 -0.55 8.24 8.32 1d3pB1 VAL 38 HA 0.03 0.32 0.84 -0.75 4.13 4.57 1d3pB1 VAL 38 HB 0.04 -0.16 -0.05 -0.04 2.12 1.91 1d3pB1 VAL 38 HG13 0.03 0.03 -0.15 -0.04 0.97 0.83 1d3pB1 VAL 38 HG23 0.04 0.01 -0.56 -0.04 0.95 0.40 1d3pB1 GLU 39 H 0.02 0.25 0.16 -0.55 8.60 8.49 1d3pB1 GLU 39 HA 0.02 0.04 0.34 -0.75 4.29 3.94 1d3pB1 GLU 39 HB2 0.03 -0.10 -0.30 -0.04 2.09 1.68 1d3pB1 GLU 39 HB3 0.05 0.14 0.10 -0.04 1.99 2.24 1d3pB1 GLU 39 HG2 0.02 -0.11 -0.06 -0.04 2.34 2.14 1d3pB1 GLU 39 HG3 0.02 0.07 0.14 -0.04 2.34 2.52 1d3pB1 GLY 40 H 0.02 0.07 -0.28 -0.55 8.43 7.70 1d3pB1 GLY 40 HA2 0.02 0.18 0.84 -0.51 4.01 4.55 1d3pB1 GLY 40 HA3 0.01 0.02 0.17 -0.51 4.01 3.70 1d3pB1 SER 41 H -0.01 0.44 0.36 -0.55 8.46 8.71 1d3pB1 SER 41 HA -0.00 0.13 0.78 -0.75 4.49 4.64 1d3pB1 SER 41 HB2 0.00 -0.06 0.13 -0.04 3.95 3.99 1d3pB1 SER 41 HB3 0.00 0.05 -0.14 -0.04 3.93 3.80 1d3pB1 ASP 42 H -0.00 0.07 0.15 -0.55 8.40 8.07 1d3pB1 ASP 42 HA -0.03 0.21 0.49 -0.75 4.63 4.55 1d3pB1 ASP 42 HB2 0.02 -0.07 0.11 -0.04 2.71 2.73 1d3pB1 ASP 42 HB3 0.04 0.11 0.00 -0.04 2.70 2.81 1d3pB1 ALA 43 H -0.02 0.56 0.23 -0.55 8.40 8.63 1d3pB1 ALA 43 HA -0.03 0.05 0.50 -0.75 4.34 4.10 1d3pB1 ALA 43 HB3 -0.05 -0.02 -0.07 -0.04 1.41 1.23 1d3pB1 GLU 44 H -0.05 0.09 0.10 -0.55 8.60 8.19 1d3pB1 GLU 44 HA -0.03 0.10 0.57 -0.75 4.29 4.18 1d3pB1 GLU 44 HB2 -0.07 -0.02 0.03 -0.04 2.09 1.99 1d3pB1 GLU 44 HB3 -0.06 0.05 0.04 -0.04 1.99 1.99 1d3pB1 GLU 44 HG2 -0.02 0.00 -0.00 -0.04 2.34 2.28 1d3pB1 GLU 44 HG3 -0.02 0.01 -0.02 -0.04 2.34 2.27 1d3pB1 ILE 45 H -0.13 0.11 0.11 -0.55 8.25 7.78 1d3pB1 ILE 45 HA -0.34 0.05 0.41 -0.75 4.18 3.54 1d3pB1 ILE 45 HB -0.08 -0.00 0.09 -0.04 1.89 1.86 1d3pB1 ILE 45 HG12 -0.24 -0.03 0.10 -0.04 1.49 1.28 1d3pB1 ILE 45 HG13 -0.13 0.01 0.04 -0.04 1.21 1.09 1d3pB1 ILE 45 HG23 0.02 0.02 -0.10 -0.04 0.93 0.82 1d3pB1 ILE 45 HD13 -0.58 0.01 -0.01 -0.04 0.88 0.26 1d3pB1 GLY 46 H -0.05 0.16 0.13 -0.55 8.43 8.11 1d3pB1 GLY 46 HA2 -0.07 0.06 0.31 -0.51 4.01 3.80 1d3pB1 GLY 46 HA3 -0.10 0.12 0.37 -0.51 4.01 3.90 1d3pB1 MET 47 H -0.16 0.38 -0.46 -0.55 8.47 7.69 1d3pB1 MET 47 HA -0.25 0.09 0.37 -0.75 4.52 3.97 1d3pB1 MET 47 HB2 -0.13 0.04 0.01 -0.04 2.15 2.02 1d3pB1 MET 47 HB3 -0.19 -0.00 -0.01 -0.04 2.03 1.78 1d3pB1 MET 47 HG2 -0.25 0.01 -0.05 -0.04 2.63 2.30 1d3pB1 MET 47 HG3 -0.13 0.00 0.01 -0.04 2.56 2.41 1d3pB1 MET 47 HE3 -0.04 0.01 -0.04 -0.04 2.10 1.99 1d3pB1 SER 48 H -0.38 0.10 -0.31 -0.55 8.46 7.32 1d3pB1 SER 48 HA -1.38 0.19 0.74 -0.75 4.49 3.28 1d3pB1 SER 48 HB2 -0.37 0.02 0.13 -0.04 3.95 3.69 1d3pB1 SER 48 HB3 -0.52 -0.08 0.13 -0.04 3.93 3.43 1d3pB1 PRO 49 HA -0.24 0.24 0.44 -0.51 4.44 4.36 1d3pB1 PRO 49 HB2 -0.11 -0.14 -0.25 -0.04 2.28 1.74 1d3pB1 PRO 49 HB3 -0.22 0.09 -0.15 -0.04 2.02 1.69 1d3pB1 PRO 49 HG2 -0.44 0.08 -0.09 -0.04 2.03 1.54 1d3pB1 PRO 49 HG3 -0.36 0.10 -0.06 -0.04 2.03 1.66 1d3pB1 PRO 49 HD2 -2.31 0.07 -0.01 -0.04 3.68 1.39 1d3pB1 PRO 49 HD3 -0.78 0.38 -0.30 -0.04 3.65 2.91 1d3pB1 TRP 50 H -1.42 0.02 -0.40 -0.55 7.97 5.62 1d3pB1 TRP 50 HA 0.01 0.13 0.71 -0.75 4.62 4.72 1d3pB1 TRP 50 HB2 0.02 -0.15 0.21 -0.04 3.23 3.27 1d3pB1 TRP 50 HB3 -0.02 0.12 0.18 -0.04 3.23 3.47 1d3pB1 TRP 50 HD1 -0.03 0.02 -0.16 -0.04 7.22 7.01 1d3pB1 TRP 50 HE1 -0.18 0.01 -0.04 -0.04 10.20 9.95 1d3pB1 TRP 50 HE3 -0.01 0.22 -0.41 -0.04 7.59 7.35 1d3pB1 TRP 50 HZ2 -0.85 0.01 -0.00 -0.04 7.44 6.56 1d3pB1 TRP 50 HZ3 0.02 0.03 -0.05 -0.04 7.13 7.08 1d3pB1 TRP 50 HH2 -0.68 -0.01 0.01 -0.04 7.19 6.47 1d3pB1 GLN 51 H -0.23 0.38 -0.17 -0.55 8.47 7.91 1d3pB1 GLN 51 HA 0.18 0.11 0.65 -0.75 4.36 4.55 1d3pB1 GLN 51 HB2 -0.13 -0.07 0.16 -0.04 2.15 2.08 1d3pB1 GLN 51 HB3 -0.05 0.09 0.17 -0.04 2.02 2.19 1d3pB1 GLN 51 HG2 -0.55 -0.06 -0.06 -0.04 2.40 1.69 1d3pB1 GLN 51 HG3 0.18 0.05 -0.24 -0.04 2.39 2.34 1d3pB1 GLN 51 HE21 0.06 -0.01 0.22 -0.04 6.97 7.20 1d3pB1 GLN 51 HE22 0.20 0.11 0.14 -0.04 7.69 8.11 1d3pB1 VAL 52 H 0.22 0.53 0.33 -0.55 8.24 8.78 1d3pB1 VAL 52 HA 0.21 0.22 0.98 -0.75 4.13 4.79 1d3pB1 VAL 52 HB 0.18 -0.13 -0.34 -0.04 2.12 1.79 1d3pB1 VAL 52 HG13 0.12 -0.00 -0.32 -0.04 0.97 0.73 1d3pB1 VAL 52 HG23 0.16 0.05 -0.34 -0.04 0.95 0.78 1d3pB1 MET 53 H 0.11 0.58 0.29 -0.55 8.47 8.90 1d3pB1 MET 53 HA 0.24 0.22 1.03 -0.75 4.52 5.26 1d3pB1 MET 53 HB2 -0.49 -0.01 0.01 -0.04 2.15 1.62 1d3pB1 MET 53 HB3 -0.18 -0.04 0.18 -0.04 2.03 1.96 1d3pB1 MET 53 HG2 0.03 -0.02 -0.41 -0.04 2.63 2.19 1d3pB1 MET 53 HG3 -0.07 0.04 0.03 -0.04 2.56 2.52 1d3pB1 MET 53 HE3 -1.35 0.03 -0.02 -0.04 2.10 0.72 1d3pB1 LEU 54 H 0.13 0.69 0.29 -0.55 8.37 8.94 1d3pB1 LEU 54 HA 0.07 0.14 0.76 -0.75 4.35 4.56 1d3pB1 LEU 54 HB2 0.07 0.03 0.17 -0.04 1.64 1.87 1d3pB1 LEU 54 HB3 0.00 -0.01 -0.06 -0.04 1.64 1.54 1d3pB1 LEU 54 HG 0.08 0.15 -0.30 -0.04 1.64 1.53 1d3pB1 LEU 54 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.70 1d3pB1 LEU 54 HD23 0.07 -0.02 -0.26 -0.04 0.89 0.64 1d3pB1 PHE 55 H 0.12 0.77 0.32 -0.55 8.34 9.00 1d3pB1 PHE 55 HA -0.08 0.25 1.06 -0.75 4.62 5.09 1d3pB1 PHE 55 HB2 -0.08 -0.05 -0.23 -0.04 3.15 2.75 1d3pB1 PHE 55 HB3 -0.07 -0.06 -0.05 -0.04 3.06 2.84 1d3pB1 PHE 55 HD2 -0.09 -0.05 -0.26 -0.04 7.28 6.85 1d3pB1 PHE 55 HE2 -0.07 -0.01 -0.14 -0.04 7.38 7.11 1d3pB1 PHE 55 HZ -0.06 0.01 -0.19 -0.04 7.32 7.04 1d3pB1 ARG 56 H -0.59 0.82 0.36 -0.55 8.46 8.50 1d3pB1 ARG 56 HA -0.27 0.08 0.69 -0.75 4.34 4.09 1d3pB1 ARG 56 HB2 -0.31 0.03 0.08 -0.04 1.90 1.66 1d3pB1 ARG 56 HB3 -0.30 0.24 0.06 -0.04 1.80 1.76 1d3pB1 ARG 56 HG2 -0.25 0.05 0.09 -0.04 1.67 1.51 1d3pB1 ARG 56 HG3 -0.36 -0.04 -0.03 -0.04 1.67 1.20 1d3pB1 ARG 56 HD2 -0.11 0.24 -0.35 -0.04 3.22 2.96 1d3pB1 ARG 56 HD3 -0.01 0.04 -0.15 -0.04 3.22 3.06 1d3pB1 LYS 57 H -0.11 0.47 0.29 -0.55 8.42 8.51 1d3pB1 LYS 57 HA 0.01 0.01 0.34 -0.75 4.32 3.92 1d3pB1 LYS 57 HB2 -0.03 0.10 0.15 -0.04 1.87 2.05 1d3pB1 LYS 57 HB3 -0.01 -0.06 -0.05 -0.04 1.79 1.63 1d3pB1 LYS 57 HG2 0.02 -0.07 -0.12 -0.04 1.46 1.25 1d3pB1 LYS 57 HG3 -0.02 0.04 -0.30 -0.04 1.46 1.13 1d3pB1 LYS 57 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 1d3pB1 LYS 57 HD3 0.00 -0.10 -0.05 -0.04 1.68 1.49 1d3pB1 LYS 57 HE2 0.00 -0.09 -0.08 -0.04 2.99 2.77 1d3pB1 LYS 57 HE3 -0.01 0.11 -0.16 -0.04 2.99 2.89 1d3pB1 SER 58 H -0.06 0.24 -0.10 -0.55 8.46 8.00 1d3pB1 SER 58 HA -0.05 -0.07 0.47 -0.75 4.49 4.08 1d3pB1 SER 58 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.89 1d3pB1 SER 58 HB3 -0.02 0.05 -0.25 -0.04 3.93 3.67 1d3pB1 PRO 59 HA -0.04 0.02 0.34 -0.51 4.44 4.25 1d3pB1 PRO 59 HB2 -0.05 0.11 -0.10 -0.04 2.28 2.19 1d3pB1 PRO 59 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.00 1d3pB1 PRO 59 HG2 -0.05 0.04 -0.04 -0.04 2.03 1.94 1d3pB1 PRO 59 HG3 -0.02 0.02 0.03 -0.04 2.03 2.02 1d3pB1 PRO 59 HD2 -0.01 0.12 0.31 -0.04 3.68 4.06 1d3pB1 PRO 59 HD3 -0.01 0.06 0.18 -0.04 3.65 3.83 1d3pB1 GLN 60 H -0.06 0.05 0.08 -0.55 8.47 7.99 1d3pB1 GLN 60 HA -0.37 0.59 0.40 -0.75 4.36 4.23 1d3pB1 GLN 60 HB2 0.04 -0.10 0.17 -0.04 2.15 2.23 1d3pB1 GLN 60 HB3 0.27 -0.00 0.03 -0.04 2.02 2.27 1d3pB1 GLN 60 HG2 0.03 0.47 0.18 -0.04 2.40 3.04 1d3pB1 GLN 60 HG3 0.02 -0.13 0.14 -0.04 2.39 2.38 1d3pB1 GLN 60 HE21 0.04 -0.07 0.01 -0.04 6.97 6.90 1d3pB1 GLN 60 HE22 0.05 0.06 0.06 -0.04 7.69 7.81 1d3pB1 GLU 61 H -0.96 0.31 0.33 -0.55 8.60 7.73 1d3pB1 GLU 61 HA -0.29 0.07 0.53 -0.75 4.29 3.85 1d3pB1 GLU 61 HB2 -0.12 -0.00 0.06 -0.04 2.09 1.99 1d3pB1 GLU 61 HB3 -0.15 0.06 -0.32 -0.04 1.99 1.54 1d3pB1 GLU 61 HG2 -0.21 0.18 -0.13 -0.04 2.34 2.13 1d3pB1 GLU 61 HG3 -0.19 -0.03 -0.31 -0.04 2.34 1.77 1d3pB1 LEU 62 H -0.05 0.14 0.14 -0.55 8.37 8.06 1d3pB1 LEU 62 HA 0.09 0.12 0.66 -0.75 4.35 4.47 1d3pB1 LEU 62 HB2 0.09 0.03 0.09 -0.04 1.64 1.80 1d3pB1 LEU 62 HB3 0.06 -0.02 0.14 -0.04 1.64 1.78 1d3pB1 LEU 62 HG 0.11 0.01 -0.41 -0.04 1.64 1.31 1d3pB1 LEU 62 HD13 0.14 0.03 0.03 -0.04 0.93 1.08 1d3pB1 LEU 62 HD23 0.17 -0.00 -0.15 -0.04 0.89 0.86 1d3pB1 LEU 63 H 0.02 0.66 0.44 -0.55 8.37 8.95 1d3pB1 LEU 63 HA 0.03 0.16 0.94 -0.75 4.35 4.73 1d3pB1 LEU 63 HB2 -0.05 -0.01 0.00 -0.04 1.64 1.55 1d3pB1 LEU 63 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.56 1d3pB1 LEU 63 HG -0.21 0.01 -0.15 -0.04 1.64 1.25 1d3pB1 LEU 63 HD13 -0.50 -0.01 -0.21 -0.04 0.93 0.17 1d3pB1 LEU 63 HD23 -0.09 0.02 -0.10 -0.04 0.89 0.67 1d3pB1 CYS 64 H 0.09 0.30 0.37 -0.55 8.50 8.72 1d3pB1 CYS 64 HA 0.13 0.09 0.59 -0.75 4.58 4.64 1d3pB1 CYS 64 HB2 0.06 -0.13 -0.22 -0.04 2.97 2.64 1d3pB1 CYS 64 HB3 0.08 0.23 0.07 -0.04 2.97 3.31 1d3pB1 GLY 65 H 0.14 0.66 0.17 -0.55 8.43 8.85 1d3pB1 GLY 65 HA2 0.26 0.19 0.98 -0.51 4.01 4.93 1d3pB1 GLY 65 HA3 0.18 0.00 0.43 -0.51 4.01 4.12 1d3pB1 ALA 66 H 0.20 0.39 0.40 -0.55 8.40 8.85 1d3pB1 ALA 66 HA 0.14 0.31 0.54 -0.75 4.34 4.58 1d3pB1 ALA 66 HB3 0.14 -0.01 -0.14 -0.04 1.41 1.36 1d3pB1 SER 67 H 0.16 0.51 0.38 -0.55 8.46 8.96 1d3pB1 SER 67 HA 0.23 0.37 0.94 -0.75 4.49 5.28 1d3pB1 SER 67 HB2 0.19 -0.00 0.08 -0.04 3.95 4.18 1d3pB1 SER 67 HB3 0.19 0.01 -0.13 -0.04 3.93 3.96 1d3pB1 LEU 68 H 0.25 0.55 0.34 -0.55 8.37 8.96 1d3pB1 LEU 68 HA 0.17 0.15 0.91 -0.75 4.35 4.84 1d3pB1 LEU 68 HB2 0.16 0.03 0.03 -0.04 1.64 1.82 1d3pB1 LEU 68 HB3 0.17 -0.02 0.15 -0.04 1.64 1.90 1d3pB1 LEU 68 HG 0.14 -0.07 -0.12 -0.04 1.64 1.56 1d3pB1 LEU 68 HD13 0.17 0.02 -0.06 -0.04 0.93 1.01 1d3pB1 LEU 68 HD23 0.15 -0.02 -0.23 -0.04 0.89 0.75 1d3pB1 ILE 69 H 0.18 0.62 0.39 -0.55 8.25 8.90 1d3pB1 ILE 69 HA 0.06 0.24 1.12 -0.75 4.18 4.84 1d3pB1 ILE 69 HB 0.06 -0.03 0.12 -0.04 1.89 2.01 1d3pB1 ILE 69 HG12 0.19 0.04 -0.15 -0.04 1.49 1.54 1d3pB1 ILE 69 HG13 0.21 -0.01 -0.14 -0.04 1.21 1.23 1d3pB1 ILE 69 HG23 0.08 0.00 -0.17 -0.04 0.93 0.79 1d3pB1 ILE 69 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.74 1d3pB1 SER 70 H 0.19 0.40 0.25 -0.55 8.46 8.75 1d3pB1 SER 70 HA 0.18 0.14 0.39 -0.75 4.49 4.45 1d3pB1 SER 70 HB2 0.19 0.05 0.22 -0.04 3.95 4.37 1d3pB1 SER 70 HB3 0.19 0.13 -0.27 -0.04 3.93 3.95 1d3pB1 ASP 71 H 0.26 0.19 0.16 -0.55 8.40 8.47 1d3pB1 ASP 71 HA 0.33 0.16 0.44 -0.75 4.63 4.81 1d3pB1 ASP 71 HB2 -0.09 0.08 0.18 -0.04 2.71 2.85 1d3pB1 ASP 71 HB3 -0.12 0.02 0.16 -0.04 2.70 2.72 1d3pB1 ARG 72 H 0.19 -0.03 -0.28 -0.55 8.46 7.79 1d3pB1 ARG 72 HA -0.05 0.29 0.95 -0.75 4.34 4.77 1d3pB1 ARG 72 HB2 -0.00 -0.05 -0.03 -0.04 1.90 1.78 1d3pB1 ARG 72 HB3 -0.40 0.02 0.07 -0.04 1.80 1.44 1d3pB1 ARG 72 HG2 -0.10 0.07 -0.24 -0.04 1.67 1.35 1d3pB1 ARG 72 HG3 -0.03 -0.07 -0.26 -0.04 1.67 1.26 1d3pB1 ARG 72 HD2 -0.05 -0.01 -0.08 -0.04 3.22 3.05 1d3pB1 ARG 72 HD3 -0.05 -0.03 -0.05 -0.04 3.22 3.04 1d3pB1 TRP 73 H 0.28 0.08 -0.09 -0.55 7.97 7.69 1d3pB1 TRP 73 HA 0.07 0.40 1.19 -0.75 4.62 5.52 1d3pB1 TRP 73 HB2 0.05 -0.09 -0.01 -0.04 3.23 3.14 1d3pB1 TRP 73 HB3 0.04 0.04 -0.08 -0.04 3.23 3.20 1d3pB1 TRP 73 HD1 0.03 -0.15 -0.15 -0.04 7.22 6.92 1d3pB1 TRP 73 HE1 0.01 0.08 -0.07 -0.04 10.20 10.17 1d3pB1 TRP 73 HE3 0.03 -0.02 -0.14 -0.04 7.59 7.41 1d3pB1 TRP 73 HZ2 -0.00 0.09 -0.03 -0.04 7.44 7.46 1d3pB1 TRP 73 HZ3 -0.07 -0.05 -0.26 -0.04 7.13 6.71 1d3pB1 TRP 73 HH2 -0.26 -0.01 -0.13 -0.04 7.19 6.75 1d3pB1 VAL 74 H 0.25 0.59 0.36 -0.55 8.24 8.89 1d3pB1 VAL 74 HA 0.20 0.29 1.14 -0.75 4.13 5.01 1d3pB1 VAL 74 HB 0.13 -0.05 0.04 -0.04 2.12 2.20 1d3pB1 VAL 74 HG13 0.14 0.02 -0.21 -0.04 0.97 0.88 1d3pB1 VAL 74 HG23 0.11 -0.01 -0.25 -0.04 0.95 0.76 1d3pB1 LEU 75 H 0.18 0.65 0.39 -0.55 8.37 9.04 1d3pB1 LEU 75 HA 0.21 0.23 1.03 -0.75 4.35 5.07 1d3pB1 LEU 75 HB2 0.16 -0.05 0.00 -0.04 1.64 1.71 1d3pB1 LEU 75 HB3 0.15 -0.02 0.11 -0.04 1.64 1.85 1d3pB1 LEU 75 HG 0.17 0.07 -0.06 -0.04 1.64 1.78 1d3pB1 LEU 75 HD13 0.23 0.02 0.00 -0.04 0.93 1.14 1d3pB1 LEU 75 HD23 0.15 -0.02 -0.09 -0.04 0.89 0.88 1d3pB1 THR 76 H 0.17 0.56 0.38 -0.55 8.28 8.84 1d3pB1 THR 76 HA 0.11 0.38 0.71 -0.75 4.39 4.82 1d3pB1 THR 76 HB 0.11 0.01 -0.20 -0.04 4.32 4.20 1d3pB1 THR 76 HG23 0.08 0.00 -0.33 -0.04 1.22 0.94 1d3pB1 ALA 77 H -0.03 0.22 0.23 -0.55 8.40 8.28 1d3pB1 ALA 77 HA -0.02 0.23 0.70 -0.75 4.34 4.50 1d3pB1 ALA 77 HB3 -0.17 0.01 0.10 -0.04 1.41 1.31 1d3pB1 ALA 78 H -0.18 0.12 -0.29 -0.55 8.40 7.51 1d3pB1 ALA 78 HA -0.16 0.11 0.26 -0.75 4.34 3.80 1d3pB1 ALA 78 HB3 -0.81 0.07 0.08 -0.04 1.41 0.72 1d3pB1 HIS 79 H -0.10 0.06 -0.22 -0.55 8.41 7.61 1d3pB1 HIS 79 HA 0.13 0.38 0.26 -0.75 4.63 4.65 1d3pB1 HIS 79 HB2 -0.27 0.05 0.05 -0.04 3.26 3.05 1d3pB1 HIS 79 HB3 0.03 -0.07 0.06 -0.04 3.20 3.18 1d3pB1 HIS 79 HD2 0.03 0.04 -0.39 -0.04 6.97 6.60 1d3pB1 HIS 79 HE1 0.05 0.08 0.19 -0.04 7.75 8.03 1d3pB1 CYS 80 H -0.31 0.25 -0.74 -0.55 8.50 7.16 1d3pB1 CYS 80 HA 0.09 0.10 0.32 -0.75 4.58 4.33 1d3pB1 CYS 80 HB2 -0.07 0.19 -0.00 -0.04 2.97 3.04 1d3pB1 CYS 80 HB3 0.02 -0.00 -0.13 -0.04 2.97 2.81 1d3pB1 LEU 81 H 0.03 0.35 -0.25 -0.55 8.37 7.95 1d3pB1 LEU 81 HA 0.33 0.14 0.75 -0.75 4.35 4.82 1d3pB1 LEU 81 HB2 0.05 0.03 0.04 -0.04 1.64 1.72 1d3pB1 LEU 81 HB3 0.11 0.02 -0.08 -0.04 1.64 1.65 1d3pB1 LEU 81 HG 0.10 -0.00 -0.19 -0.04 1.64 1.50 1d3pB1 LEU 81 HD13 0.06 0.04 -0.40 -0.04 0.93 0.60 1d3pB1 LEU 81 HD23 0.07 -0.02 -0.20 -0.04 0.89 0.70 1d3pB1 LEU 82 H 0.07 0.60 0.03 -0.55 8.37 8.53 1d3pB1 LEU 82 HA -0.04 0.29 0.81 -0.75 4.35 4.66 1d3pB1 LEU 82 HB2 0.02 0.01 -0.18 -0.04 1.64 1.45 1d3pB1 LEU 82 HB3 0.11 -0.06 0.05 -0.04 1.64 1.70 1d3pB1 LEU 82 HG -0.30 -0.01 -0.23 -0.04 1.64 1.06 1d3pB1 LEU 82 HD13 -0.16 0.03 0.02 -0.04 0.93 0.77 1d3pB1 LEU 82 HD23 0.14 -0.02 -0.05 -0.04 0.89 0.92 1d3pB1 TYR 83 H -0.07 0.72 0.00 -0.55 8.29 8.39 1d3pB1 TYR 83 HA -0.30 0.05 0.44 -0.75 4.56 4.00 1d3pB1 TYR 83 HB2 0.01 0.17 -0.16 -0.04 3.06 3.04 1d3pB1 TYR 83 HB3 -0.06 -0.02 0.10 -0.04 2.98 2.96 1d3pB1 TYR 83 HD2 -0.39 0.01 0.06 -0.04 7.15 6.79 1d3pB1 TYR 83 HE2 -1.19 0.06 -0.00 -0.04 6.85 5.68 1d3pB1 PRO 84 HA -0.36 0.04 0.39 -0.51 4.44 4.00 1d3pB1 PRO 84 HB2 -0.83 0.05 0.02 -0.04 2.28 1.49 1d3pB1 PRO 84 HB3 -0.50 0.03 0.05 -0.04 2.02 1.56 1d3pB1 PRO 84 HG2 -2.59 0.02 0.02 -0.04 2.03 -0.57 1d3pB1 PRO 84 HG3 -0.85 0.06 0.03 -0.04 2.03 1.24 1d3pB1 PRO 84 HD2 -1.60 0.11 0.07 -0.04 3.68 2.22 1d3pB1 PRO 84 HD3 -0.91 0.12 -0.08 -0.04 3.65 2.75 1d3pB1 PRO 85 HA -0.14 0.06 0.42 -0.51 4.44 4.27 1d3pB1 PRO 85 HB2 -0.76 0.04 -0.05 -0.04 2.28 1.48 1d3pB1 PRO 85 HB3 -0.19 0.03 0.09 -0.04 2.02 1.90 1d3pB1 PRO 85 HG2 -0.80 0.13 0.02 -0.04 2.03 1.34 1d3pB1 PRO 85 HG3 -0.16 0.03 0.04 -0.04 2.03 1.89 1d3pB1 PRO 85 HD2 -1.64 0.03 -0.25 -0.04 3.68 1.78 1d3pB1 PRO 85 HD3 -0.68 0.07 0.04 -0.04 3.65 3.04 1d3pB1 TRP 86 H -0.18 0.39 -0.41 -0.55 7.97 7.22 1d3pB1 TRP 86 HA -0.02 0.18 0.86 -0.75 4.62 4.89 1d3pB1 TRP 86 HB2 0.21 0.06 0.04 -0.04 3.23 3.51 1d3pB1 TRP 86 HB3 0.08 0.00 0.15 -0.04 3.23 3.42 1d3pB1 TRP 86 HD1 0.05 0.20 -0.37 -0.04 7.22 7.05 1d3pB1 TRP 86 HE1 0.12 -0.02 -0.06 -0.04 10.20 10.21 1d3pB1 TRP 86 HE3 0.16 0.05 -0.02 -0.04 7.59 7.74 1d3pB1 TRP 86 HZ2 0.06 -0.02 -0.01 -0.04 7.44 7.43 1d3pB1 TRP 86 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 1d3pB1 TRP 86 HH2 -0.03 -0.04 0.01 -0.04 7.19 7.09 1d3pB1 ASP 87 H -0.03 0.66 -0.20 -0.55 8.40 8.28 1d3pB1 ASP 87 HA -0.09 0.00 0.29 -0.75 4.63 4.07 1d3pB1 ASP 87 HB2 0.01 0.11 -0.28 -0.04 2.71 2.51 1d3pB1 ASP 87 HB3 -0.05 -0.05 0.21 -0.04 2.70 2.77 1d3pB1 LYS 88 H -0.06 0.31 -0.34 -0.55 8.42 7.77 1d3pB1 LYS 88 HA -0.32 0.16 0.78 -0.75 4.32 4.19 1d3pB1 LYS 88 HB2 0.12 0.10 -0.14 -0.04 1.87 1.91 1d3pB1 LYS 88 HB3 0.12 -0.04 -0.02 -0.04 1.79 1.81 1d3pB1 LYS 88 HG2 0.11 -0.08 -0.60 -0.04 1.46 0.85 1d3pB1 LYS 88 HG3 -0.33 0.00 -0.32 -0.04 1.46 0.77 1d3pB1 LYS 88 HD2 0.63 0.12 -0.10 -0.04 1.69 2.29 1d3pB1 LYS 88 HD3 0.23 -0.02 -0.08 -0.04 1.68 1.76 1d3pB1 LYS 88 HE2 0.36 -0.05 -0.11 -0.04 2.99 3.14 1d3pB1 LYS 88 HE3 0.32 0.08 -0.04 -0.04 2.99 3.31 1d3pB1 ASN 89 H -0.57 0.20 -0.04 -0.55 8.53 7.57 1d3pB1 ASN 89 HA -0.15 0.22 0.62 -0.75 4.76 4.70 1d3pB1 ASN 89 HB2 -0.18 0.02 -0.22 -0.04 2.88 2.46 1d3pB1 ASN 89 HB3 -0.16 -0.02 0.03 -0.04 2.79 2.60 1d3pB1 ASN 89 HD21 -0.06 -0.03 -0.04 -0.04 7.03 6.85 1d3pB1 ASN 89 HD22 -0.10 -0.02 -0.04 -0.04 7.74 7.54 1d3pB1 PHE 90 H 0.00 0.63 0.20 -0.55 8.34 8.61 1d3pB1 PHE 90 HA -0.01 0.09 0.73 -0.75 4.62 4.68 1d3pB1 PHE 90 HB2 0.01 0.00 0.06 -0.04 3.15 3.19 1d3pB1 PHE 90 HB3 0.00 0.01 -0.02 -0.04 3.06 3.01 1d3pB1 PHE 90 HD2 0.01 0.05 0.05 -0.04 7.28 7.36 1d3pB1 PHE 90 HE2 0.03 0.06 -0.02 -0.04 7.38 7.40 1d3pB1 PHE 90 HZ 0.02 0.02 -0.03 -0.04 7.32 7.28 1d3pB1 THR 91 H 0.16 0.12 0.18 -0.55 8.28 8.19 1d3pB1 THR 91 HA 0.05 0.26 0.91 -0.75 4.39 4.85 1d3pB1 THR 91 HB 0.01 -0.10 0.13 -0.04 4.32 4.32 1d3pB1 THR 91 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 1d3pB1 GLU 92 H -0.00 0.17 0.09 -0.55 8.60 8.31 1d3pB1 GLU 92 HA -0.00 0.06 0.26 -0.75 4.29 3.85 1d3pB1 GLU 92 HB2 -0.02 -0.06 0.08 -0.04 2.09 2.05 1d3pB1 GLU 92 HB3 -0.02 0.21 -0.16 -0.04 1.99 1.97 1d3pB1 GLU 92 HG2 -0.06 0.23 -0.51 -0.04 2.34 1.96 1d3pB1 GLU 92 HG3 -0.04 -0.06 -0.21 -0.04 2.34 1.99 1d3pB1 ASN 93 H 0.00 0.04 -0.15 -0.55 8.53 7.88 1d3pB1 ASN 93 HA -0.00 0.14 0.40 -0.75 4.76 4.54 1d3pB1 ASN 93 HB2 0.01 -0.07 0.07 -0.04 2.88 2.85 1d3pB1 ASN 93 HB3 0.01 0.04 0.02 -0.04 2.79 2.81 1d3pB1 ASN 93 HD21 -0.00 -0.00 0.03 -0.04 7.03 7.01 1d3pB1 ASN 93 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 1d3pB1 ASP 94 H 0.03 0.39 -0.47 -0.55 8.40 7.81 1d3pB1 ASP 94 HA 0.02 0.08 0.55 -0.75 4.63 4.53 1d3pB1 ASP 94 HB2 0.11 0.15 0.15 -0.04 2.71 3.09 1d3pB1 ASP 94 HB3 0.11 0.01 0.10 -0.04 2.70 2.87 1d3pB1 LEU 95 H -0.03 0.42 -0.09 -0.55 8.37 8.13 1d3pB1 LEU 95 HA -0.07 0.06 0.91 -0.75 4.35 4.50 1d3pB1 LEU 95 HB2 -0.09 0.11 0.14 -0.04 1.64 1.75 1d3pB1 LEU 95 HB3 -0.26 -0.00 -0.18 -0.04 1.64 1.16 1d3pB1 LEU 95 HG -0.09 -0.02 -0.20 -0.04 1.64 1.30 1d3pB1 LEU 95 HD13 -0.28 -0.03 -0.23 -0.04 0.93 0.35 1d3pB1 LEU 95 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 1d3pB1 LEU 96 H 0.02 0.79 0.37 -0.55 8.37 9.01 1d3pB1 LEU 96 HA 0.02 0.19 0.97 -0.75 4.35 4.77 1d3pB1 LEU 96 HB2 0.14 0.01 -0.04 -0.04 1.64 1.70 1d3pB1 LEU 96 HB3 0.04 0.01 -0.00 -0.04 1.64 1.64 1d3pB1 LEU 96 HG 0.04 -0.04 -0.34 -0.04 1.64 1.26 1d3pB1 LEU 96 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.81 1d3pB1 LEU 96 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 1d3pB1 VAL 97 H 0.02 0.57 0.31 -0.55 8.24 8.59 1d3pB1 VAL 97 HA 0.05 0.31 0.95 -0.75 4.13 4.68 1d3pB1 VAL 97 HB 0.03 0.02 -0.00 -0.04 2.12 2.12 1d3pB1 VAL 97 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.72 1d3pB1 VAL 97 HG23 0.06 0.00 -0.21 -0.04 0.95 0.76 1d3pB1 ARG 98 H 0.02 0.65 0.30 -0.55 8.46 8.87 1d3pB1 ARG 98 HA -0.02 0.25 1.08 -0.75 4.34 4.90 1d3pB1 ARG 98 HB2 -0.16 -0.01 0.13 -0.04 1.90 1.81 1d3pB1 ARG 98 HB3 -0.15 -0.01 -0.04 -0.04 1.80 1.56 1d3pB1 ARG 98 HG2 -0.12 -0.01 -0.13 -0.04 1.67 1.36 1d3pB1 ARG 98 HG3 -0.10 -0.05 -0.42 -0.04 1.67 1.07 1d3pB1 ARG 98 HD2 -0.72 0.01 -0.16 -0.04 3.22 2.31 1d3pB1 ARG 98 HD3 -0.53 0.02 -0.13 -0.04 3.22 2.54 1d3pB1 ILE 99 H 0.02 0.78 0.34 -0.55 8.25 8.85 1d3pB1 ILE 99 HA 0.09 0.21 1.01 -0.75 4.18 4.74 1d3pB1 ILE 99 HB 0.08 -0.01 0.05 -0.04 1.89 1.96 1d3pB1 ILE 99 HG12 0.10 0.01 -0.24 -0.04 1.49 1.32 1d3pB1 ILE 99 HG13 0.06 -0.09 -0.31 -0.04 1.21 0.82 1d3pB1 ILE 99 HG23 0.11 0.03 -0.05 -0.04 0.93 0.99 1d3pB1 ILE 99 HD13 0.08 -0.00 -0.15 -0.04 0.88 0.77 1d3pB1 GLY 100 H 0.10 0.37 0.23 -0.55 8.43 8.58 1d3pB1 GLY 100 HA2 0.09 0.34 0.36 -0.51 4.01 4.28 1d3pB1 GLY 100 HA3 0.07 0.07 0.48 -0.51 4.01 4.12 1d3pB1 LYS 101 H 0.11 0.10 -0.18 -0.55 8.42 7.90 1d3pB1 LYS 101 HA 0.00 0.05 0.50 -0.75 4.32 4.12 1d3pB1 LYS 101 HB2 -0.03 0.03 -0.10 -0.04 1.87 1.73 1d3pB1 LYS 101 HB3 -0.12 0.10 -0.04 -0.04 1.79 1.68 1d3pB1 LYS 101 HG2 -0.14 -0.08 -0.12 -0.04 1.46 1.08 1d3pB1 LYS 101 HG3 -0.10 -0.03 -0.32 -0.04 1.46 0.97 1d3pB1 LYS 101 HD2 -0.27 -0.06 -0.12 -0.04 1.69 1.19 1d3pB1 LYS 101 HD3 -0.46 0.02 -0.10 -0.04 1.68 1.09 1d3pB1 LYS 101 HE2 -0.44 0.07 -0.12 -0.04 2.99 2.47 1d3pB1 LYS 101 HE3 -0.48 0.21 -0.03 -0.04 2.99 2.65 1d3pB1 HIS 102 H 0.12 -0.01 0.18 -0.55 8.41 8.16 1d3pB1 HIS 102 HA 0.22 0.18 0.79 -0.75 4.63 5.07 1d3pB1 HIS 102 HB2 -0.00 0.07 -0.09 -0.04 3.26 3.20 1d3pB1 HIS 102 HB3 -0.01 -0.07 0.11 -0.04 3.20 3.19 1d3pB1 HIS 102 HD2 -0.00 -0.02 -0.07 -0.04 6.97 6.83 1d3pB1 HIS 102 HE1 -0.03 0.33 -0.14 -0.04 7.75 7.87 1d3pB1 SER 103 H 0.07 -0.00 0.20 -0.55 8.46 8.19 1d3pB1 SER 103 HA -0.03 0.25 0.76 -0.75 4.49 4.72 1d3pB1 SER 103 HB2 -0.01 0.04 0.13 -0.04 3.95 4.08 1d3pB1 SER 103 HB3 -0.03 -0.04 0.17 -0.04 3.93 3.99 1d3pB1 ARG 104 H 0.01 0.62 0.21 -0.55 8.46 8.74 1d3pB1 ARG 104 HA -0.76 0.09 0.42 -0.75 4.34 3.34 1d3pB1 ARG 104 HB2 0.21 0.01 -0.12 -0.04 1.90 1.95 1d3pB1 ARG 104 HB3 0.01 0.02 0.09 -0.04 1.80 1.88 1d3pB1 ARG 104 HG2 -0.07 -0.05 -0.27 -0.04 1.67 1.24 1d3pB1 ARG 104 HG3 -0.18 -0.06 -0.01 -0.04 1.67 1.38 1d3pB1 ARG 104 HD2 0.09 -0.05 -0.02 -0.04 3.22 3.20 1d3pB1 ARG 104 HD3 0.21 0.12 0.01 -0.04 3.22 3.52 1d3pB1 THR 105 H -0.07 0.01 0.02 -0.55 8.28 7.68 1d3pB1 THR 105 HA -0.10 0.32 0.94 -0.75 4.39 4.80 1d3pB1 THR 105 HB -0.01 -0.00 0.02 -0.04 4.32 4.28 1d3pB1 THR 105 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.08 1d3pB1 ARG 106 H -0.07 -0.04 -0.08 -0.55 8.46 7.72 1d3pB1 ARG 106 HA -0.02 0.13 0.51 -0.75 4.34 4.20 1d3pB1 ARG 106 HB2 -0.03 -0.02 0.06 -0.04 1.90 1.86 1d3pB1 ARG 106 HB3 -0.06 -0.04 -0.08 -0.04 1.80 1.58 1d3pB1 ARG 106 HG2 -0.01 0.00 0.04 -0.04 1.67 1.67 1d3pB1 ARG 106 HG3 -0.02 0.00 -0.02 -0.04 1.67 1.59 1d3pB1 ARG 106 HD2 -0.05 -0.02 -0.11 -0.04 3.22 3.01 1d3pB1 ARG 106 HD3 -0.08 -0.10 -0.61 -0.04 3.22 2.39 1d3pB1 TYR 107 H 0.07 0.15 0.10 -0.55 8.29 8.07 1d3pB1 TYR 107 HA -0.14 0.15 0.56 -0.75 4.56 4.38 1d3pB1 TYR 107 HB2 -0.11 0.09 0.06 -0.04 3.06 3.06 1d3pB1 TYR 107 HB3 -0.07 -0.04 0.21 -0.04 2.98 3.04 1d3pB1 TYR 107 HD2 -0.09 0.02 -0.03 -0.04 7.15 7.01 1d3pB1 TYR 107 HE2 -0.06 0.00 -0.09 -0.04 6.85 6.67 1d3pB1 GLU 108 H -0.28 0.30 -0.00 -0.55 8.60 8.07 1d3pB1 GLU 108 HA -0.23 0.08 0.46 -0.75 4.29 3.85 1d3pB1 GLU 108 HB2 -0.22 -0.01 0.17 -0.04 2.09 1.99 1d3pB1 GLU 108 HB3 -0.20 0.05 0.10 -0.04 1.99 1.90 1d3pB1 GLU 108 HG2 -0.11 0.00 -0.05 -0.04 2.34 2.15 1d3pB1 GLU 108 HG3 -0.14 0.24 -0.09 -0.04 2.34 2.30 1d3pB1 ARG 109 H -0.36 0.42 0.28 -0.55 8.46 8.24 1d3pB1 ARG 109 HA -0.45 0.00 0.33 -0.75 4.34 3.46 1d3pB1 ARG 109 HB2 -0.08 0.08 0.16 -0.04 1.90 2.02 1d3pB1 ARG 109 HB3 -0.09 -0.01 0.10 -0.04 1.80 1.76 1d3pB1 ARG 109 HG2 -0.02 0.02 -0.11 -0.04 1.67 1.51 1d3pB1 ARG 109 HG3 0.03 -0.03 0.06 -0.04 1.67 1.69 1d3pB1 ARG 109 HD2 0.04 -0.00 0.00 -0.04 3.22 3.21 1d3pB1 ARG 109 HD3 0.10 0.01 0.03 -0.04 3.22 3.32 1d3pB1 ASN 110 H -0.11 0.14 0.15 -0.55 8.53 8.16 1d3pB1 ASN 110 HA -0.04 0.02 0.34 -0.75 4.76 4.33 1d3pB1 ASN 110 HB2 -0.06 0.23 -0.02 -0.04 2.88 2.99 1d3pB1 ASN 110 HB3 -0.02 -0.01 0.16 -0.04 2.79 2.87 1d3pB1 ASN 110 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 1d3pB1 ASN 110 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.69 1d3pB1 ILE 111 H -0.18 0.32 -0.49 -0.55 8.25 7.35 1d3pB1 ILE 111 HA -0.07 0.13 0.97 -0.75 4.18 4.46 1d3pB1 ILE 111 HB -0.23 0.03 0.07 -0.04 1.89 1.72 1d3pB1 ILE 111 HG12 -0.30 -0.03 -0.06 -0.04 1.49 1.06 1d3pB1 ILE 111 HG13 -0.16 0.07 -0.32 -0.04 1.21 0.76 1d3pB1 ILE 111 HG23 -0.48 -0.01 -0.09 -0.04 0.93 0.31 1d3pB1 ILE 111 HD13 -0.29 -0.03 -0.05 -0.04 0.88 0.47 1d3pB1 GLU 112 H -0.20 0.37 0.15 -0.55 8.60 8.37 1d3pB1 GLU 112 HA -0.04 0.28 0.59 -0.75 4.29 4.37 1d3pB1 GLU 112 HB2 -0.08 0.06 -0.08 -0.04 2.09 1.95 1d3pB1 GLU 112 HB3 -0.14 -0.08 -0.06 -0.04 1.99 1.67 1d3pB1 GLU 112 HG2 -0.39 -0.00 -0.13 -0.04 2.34 1.77 1d3pB1 GLU 112 HG3 -0.13 -0.01 -0.41 -0.04 2.34 1.76 1d3pB1 LYS 113 H 0.01 0.62 0.32 -0.55 8.42 8.80 1d3pB1 LYS 113 HA 0.02 0.11 0.82 -0.75 4.32 4.52 1d3pB1 LYS 113 HB2 0.05 -0.05 0.08 -0.04 1.87 1.91 1d3pB1 LYS 113 HB3 0.03 0.02 -0.01 -0.04 1.79 1.79 1d3pB1 LYS 113 HG2 0.04 0.10 -0.25 -0.04 1.46 1.31 1d3pB1 LYS 113 HG3 0.06 -0.01 -0.04 -0.04 1.46 1.43 1d3pB1 LYS 113 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 1d3pB1 LYS 113 HD3 0.02 0.04 0.02 -0.04 1.68 1.72 1d3pB1 LYS 113 HE2 0.02 0.09 -0.32 -0.04 2.99 2.74 1d3pB1 LYS 113 HE3 0.05 0.02 -0.12 -0.04 2.99 2.90 1d3pB1 ILE 114 H 0.04 0.19 0.14 -0.55 8.25 8.07 1d3pB1 ILE 114 HA 0.00 0.28 1.05 -0.75 4.18 4.76 1d3pB1 ILE 114 HB 0.02 -0.04 0.10 -0.04 1.89 1.93 1d3pB1 ILE 114 HG12 -0.02 0.05 -0.12 -0.04 1.49 1.35 1d3pB1 ILE 114 HG13 0.09 -0.08 -0.24 -0.04 1.21 0.93 1d3pB1 ILE 114 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 1d3pB1 ILE 114 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.76 1d3pB1 SER 115 H 0.01 0.73 0.38 -0.55 8.46 9.04 1d3pB1 SER 115 HA 0.00 0.18 1.03 -0.75 4.49 4.95 1d3pB1 SER 115 HB2 0.02 -0.02 0.01 -0.04 3.95 3.92 1d3pB1 SER 115 HB3 -0.00 0.02 0.04 -0.04 3.93 3.95 1d3pB1 MET 116 H -0.01 0.12 0.23 -0.55 8.47 8.27 1d3pB1 MET 116 HA -0.01 0.24 0.89 -0.75 4.52 4.89 1d3pB1 MET 116 HB2 -0.01 -0.07 0.13 -0.04 2.15 2.15 1d3pB1 MET 116 HB3 -0.02 0.11 0.03 -0.04 2.03 2.11 1d3pB1 MET 116 HG2 -0.01 0.11 0.05 -0.04 2.63 2.74 1d3pB1 MET 116 HG3 -0.01 -0.04 -0.11 -0.04 2.56 2.36 1d3pB1 MET 116 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.04 1d3pB1 LEU 117 H -0.02 0.29 0.18 -0.55 8.37 8.28 1d3pB1 LEU 117 HA -0.05 0.16 0.80 -0.75 4.35 4.51 1d3pB1 LEU 117 HB2 -0.02 0.05 0.06 -0.04 1.64 1.69 1d3pB1 LEU 117 HB3 -0.03 -0.05 -0.09 -0.04 1.64 1.43 1d3pB1 LEU 117 HG -0.00 0.03 -0.15 -0.04 1.64 1.47 1d3pB1 LEU 117 HD13 0.01 0.02 -0.18 -0.04 0.93 0.73 1d3pB1 LEU 117 HD23 -0.00 -0.01 -0.29 -0.04 0.89 0.55 1d3pB1 GLU 118 H -0.09 0.84 0.33 -0.55 8.60 9.14 1d3pB1 GLU 118 HA -0.05 0.12 0.77 -0.75 4.29 4.38 1d3pB1 GLU 118 HB2 -0.08 0.01 -0.23 -0.04 2.09 1.75 1d3pB1 GLU 118 HB3 -0.11 0.01 -0.06 -0.04 1.99 1.80 1d3pB1 GLU 118 HG2 -0.03 -0.05 -0.07 -0.04 2.34 2.15 1d3pB1 GLU 118 HG3 -0.04 -0.02 0.02 -0.04 2.34 2.27 1d3pB1 LYS 119 H -0.08 0.29 0.27 -0.55 8.42 8.34 1d3pB1 LYS 119 HA -0.13 0.07 0.55 -0.75 4.32 4.05 1d3pB1 LYS 119 HB2 -0.07 0.05 -0.30 -0.04 1.87 1.51 1d3pB1 LYS 119 HB3 -0.08 -0.03 -0.08 -0.04 1.79 1.55 1d3pB1 LYS 119 HG2 -0.38 -0.01 -0.01 -0.04 1.46 1.02 1d3pB1 LYS 119 HG3 -0.54 0.02 0.10 -0.04 1.46 1.01 1d3pB1 LYS 119 HD2 -0.16 -0.03 0.09 -0.04 1.69 1.55 1d3pB1 LYS 119 HD3 -0.13 -0.00 0.24 -0.04 1.68 1.74 1d3pB1 LYS 119 HE2 -0.05 0.17 0.00 -0.04 2.99 3.07 1d3pB1 LYS 119 HE3 -0.05 -0.05 0.01 -0.04 2.99 2.86 1d3pB1 ILE 120 H -0.24 0.21 0.19 -0.55 8.25 7.86 1d3pB1 ILE 120 HA 0.05 0.27 1.04 -0.75 4.18 4.78 1d3pB1 ILE 120 HB -0.05 -0.05 0.09 -0.04 1.89 1.83 1d3pB1 ILE 120 HG12 0.05 0.07 -0.10 -0.04 1.49 1.47 1d3pB1 ILE 120 HG13 -0.01 -0.12 -0.29 -0.04 1.21 0.74 1d3pB1 ILE 120 HG23 0.06 0.01 -0.25 -0.04 0.93 0.71 1d3pB1 ILE 120 HD13 0.04 -0.00 -0.25 -0.04 0.88 0.63 1d3pB1 TYR 121 H 0.33 0.76 0.29 -0.55 8.29 9.12 1d3pB1 TYR 121 HA 0.14 0.18 1.01 -0.75 4.56 5.13 1d3pB1 TYR 121 HB2 0.26 -0.09 0.13 -0.04 3.06 3.32 1d3pB1 TYR 121 HB3 0.30 0.03 -0.03 -0.04 2.98 3.24 1d3pB1 TYR 121 HD2 0.04 0.03 -0.16 -0.04 7.15 7.02 1d3pB1 TYR 121 HE2 -0.81 0.00 -0.13 -0.04 6.85 5.87 1d3pB1 ILE 122 H 0.21 0.22 0.12 -0.55 8.25 8.26 1d3pB1 ILE 122 HA 0.15 0.16 0.99 -0.75 4.18 4.72 1d3pB1 ILE 122 HB 0.13 0.00 0.08 -0.04 1.89 2.06 1d3pB1 ILE 122 HG12 -0.01 -0.01 -0.00 -0.04 1.49 1.43 1d3pB1 ILE 122 HG13 0.10 -0.07 -0.28 -0.04 1.21 0.92 1d3pB1 ILE 122 HG23 0.07 0.05 -0.04 -0.04 0.93 0.98 1d3pB1 ILE 122 HD13 0.06 0.02 -0.09 -0.04 0.88 0.82 1d3pB1 HIS 123 H -0.19 0.41 0.30 -0.55 8.41 8.39 1d3pB1 HIS 123 HA -0.79 0.08 0.42 -0.75 4.63 3.59 1d3pB1 HIS 123 HB2 -1.01 0.07 0.18 -0.04 3.26 2.46 1d3pB1 HIS 123 HB3 -0.32 0.02 0.21 -0.04 3.20 3.08 1d3pB1 HIS 123 HD2 -1.06 0.01 0.01 -0.04 6.97 5.88 1d3pB1 HIS 123 HE1 -0.10 0.05 -0.02 -0.04 7.75 7.63 1d3pB1 PRO 124 HA 0.10 0.12 0.45 -0.51 4.44 4.60 1d3pB1 PRO 124 HB2 0.04 0.02 -0.00 -0.04 2.28 2.29 1d3pB1 PRO 124 HB3 0.07 0.05 0.15 -0.04 2.02 2.25 1d3pB1 PRO 124 HG2 -0.39 -0.04 0.09 -0.04 2.03 1.65 1d3pB1 PRO 124 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 1d3pB1 PRO 124 HD2 -1.20 0.02 0.26 -0.04 3.68 2.71 1d3pB1 PRO 124 HD3 0.13 0.22 0.22 -0.04 3.65 4.19 1d3pB1 ARG 125 H 0.68 0.04 -0.36 -0.55 8.46 8.26 1d3pB1 ARG 125 HA 0.08 0.26 0.82 -0.75 4.34 4.75 1d3pB1 ARG 125 HB2 0.15 -0.04 0.01 -0.04 1.90 1.99 1d3pB1 ARG 125 HB3 0.03 -0.02 0.12 -0.04 1.80 1.88 1d3pB1 ARG 125 HG2 0.09 0.05 -0.32 -0.04 1.67 1.44 1d3pB1 ARG 125 HG3 0.17 -0.02 -0.06 -0.04 1.67 1.72 1d3pB1 ARG 125 HD2 0.02 0.00 -0.01 -0.04 3.22 3.19 1d3pB1 ARG 125 HD3 0.04 0.02 -0.05 -0.04 3.22 3.19 1d3pB1 TYR 126 H 0.27 0.49 -0.30 -0.55 8.29 8.20 1d3pB1 TYR 126 HA -0.07 0.21 0.51 -0.75 4.56 4.45 1d3pB1 TYR 126 HB2 0.03 0.01 0.22 -0.04 3.06 3.28 1d3pB1 TYR 126 HB3 0.12 0.11 0.15 -0.04 2.98 3.32 1d3pB1 TYR 126 HD2 0.14 0.10 -0.18 -0.04 7.15 7.18 1d3pB1 TYR 126 HE2 0.11 0.08 -0.12 -0.04 6.85 6.88 1d3pB1 ASN 127 H -0.03 0.63 0.17 -0.55 8.53 8.75 1d3pB1 ASN 127 HA -0.39 0.21 0.85 -0.75 4.76 4.68 1d3pB1 ASN 127 HB2 -0.15 0.20 0.10 -0.04 2.88 2.98 1d3pB1 ASN 127 HB3 -0.15 -0.24 0.30 -0.04 2.79 2.66 1d3pB1 ASN 127 HD21 -0.18 0.06 0.04 -0.04 7.03 6.90 1d3pB1 ASN 127 HD22 -0.14 0.06 0.06 -0.04 7.74 7.68 1d3pB1 TRP 128 H -0.73 0.41 -0.05 -0.55 7.97 7.05 1d3pB1 TRP 128 HA -0.33 0.06 0.43 -0.75 4.62 4.03 1d3pB1 TRP 128 HB2 -0.11 0.03 0.07 -0.04 3.23 3.18 1d3pB1 TRP 128 HB3 -0.93 0.05 -0.00 -0.04 3.23 2.31 1d3pB1 TRP 128 HD1 -0.47 0.08 -0.02 -0.04 7.22 6.77 1d3pB1 TRP 128 HE1 -0.08 0.04 -0.00 -0.04 10.20 10.11 1d3pB1 TRP 128 HE3 -0.31 0.02 -0.36 -0.04 7.59 6.90 1d3pB1 TRP 128 HZ2 -0.08 0.02 -0.01 -0.04 7.44 7.32 1d3pB1 TRP 128 HZ3 -0.21 0.02 -0.05 -0.04 7.13 6.85 1d3pB1 TRP 128 HH2 -0.11 0.01 -0.03 -0.04 7.19 7.02 1d3pB1 ARG 129 H -0.86 0.03 -0.22 -0.55 8.46 6.86 1d3pB1 ARG 129 HA -0.29 0.17 0.51 -0.75 4.34 3.98 1d3pB1 ARG 129 HB2 -0.50 -0.04 -0.00 -0.04 1.90 1.31 1d3pB1 ARG 129 HB3 -0.47 0.05 0.05 -0.04 1.80 1.39 1d3pB1 ARG 129 HG2 -2.34 0.04 -0.02 -0.04 1.67 -0.68 1d3pB1 ARG 129 HG3 -1.49 -0.07 0.05 -0.04 1.67 0.12 1d3pB1 ARG 129 HD2 -0.68 0.02 0.01 -0.04 3.22 2.52 1d3pB1 ARG 129 HD3 -0.48 -0.00 -0.00 -0.04 3.22 2.69 1d3pB1 GLU 130 H -0.30 -0.04 -0.18 -0.55 8.60 7.54 1d3pB1 GLU 130 HA -0.19 0.36 1.18 -0.75 4.29 4.89 1d3pB1 GLU 130 HB2 -0.19 0.02 -0.04 -0.04 2.09 1.83 1d3pB1 GLU 130 HB3 -0.20 -0.12 0.15 -0.04 1.99 1.78 1d3pB1 GLU 130 HG2 -0.18 0.05 -0.35 -0.04 2.34 1.82 1d3pB1 GLU 130 HG3 -0.14 0.04 -0.01 -0.04 2.34 2.18 1d3pB1 ASN 131 H -0.21 0.01 0.17 -0.55 8.53 7.96 1d3pB1 ASN 131 HA -0.46 0.31 0.96 -0.75 4.76 4.82 1d3pB1 ASN 131 HB2 -0.21 0.05 0.13 -0.04 2.88 2.81 1d3pB1 ASN 131 HB3 -0.21 0.02 -0.05 -0.04 2.79 2.50 1d3pB1 ASN 131 HD21 -0.06 -0.09 -0.02 -0.04 7.03 6.81 1d3pB1 ASN 131 HD22 -0.07 0.51 0.04 -0.04 7.74 8.18 1d3pB1 LEU 132 H -0.18 0.40 0.11 -0.55 8.37 8.16 1d3pB1 LEU 132 HA 0.04 0.04 0.10 -0.75 4.35 3.77 1d3pB1 LEU 132 HB2 -0.29 0.27 -0.16 -0.04 1.64 1.41 1d3pB1 LEU 132 HB3 0.14 -0.11 0.15 -0.04 1.64 1.79 1d3pB1 LEU 132 HG -0.38 0.05 -0.22 -0.04 1.64 1.04 1d3pB1 LEU 132 HD13 -0.18 -0.02 -0.07 -0.04 0.93 0.62 1d3pB1 LEU 132 HD23 0.07 -0.00 -0.04 -0.04 0.89 0.88 1d3pB1 ASP 133 H -0.06 0.02 -0.17 -0.55 8.40 7.64 1d3pB1 ASP 133 HA 0.05 0.04 0.37 -0.75 4.63 4.34 1d3pB1 ASP 133 HB2 -0.04 0.04 0.06 -0.04 2.71 2.72 1d3pB1 ASP 133 HB3 -0.06 0.00 0.12 -0.04 2.70 2.71 1d3pB1 ARG 134 H 0.01 0.13 0.16 -0.55 8.46 8.21 1d3pB1 ARG 134 HA -0.11 0.04 0.30 -0.75 4.34 3.81 1d3pB1 ARG 134 HB2 -0.18 0.25 -0.04 -0.04 1.90 1.89 1d3pB1 ARG 134 HB3 -0.67 -0.06 0.12 -0.04 1.80 1.15 1d3pB1 ARG 134 HG2 -0.32 0.02 -0.01 -0.04 1.67 1.31 1d3pB1 ARG 134 HG3 -0.16 -0.11 -0.20 -0.04 1.67 1.16 1d3pB1 ARG 134 HD2 -0.57 -0.04 -0.21 -0.04 3.22 2.36 1d3pB1 ARG 134 HD3 -0.50 -0.01 -0.05 -0.04 3.22 2.61 1d3pB1 ASP 135 H 0.09 0.18 -0.06 -0.55 8.40 8.06 1d3pB1 ASP 135 HA -0.01 0.04 0.49 -0.75 4.63 4.40 1d3pB1 ASP 135 HB2 0.22 0.43 0.16 -0.04 2.71 3.48 1d3pB1 ASP 135 HB3 0.15 -0.04 0.26 -0.04 2.70 3.02 1d3pB1 ILE 136 H -0.19 0.48 0.31 -0.55 8.25 8.31 1d3pB1 ILE 136 HA 0.02 0.27 0.90 -0.75 4.18 4.61 1d3pB1 ILE 136 HB 0.03 -0.01 -0.35 -0.04 1.89 1.51 1d3pB1 ILE 136 HG12 0.36 -0.00 -0.14 -0.04 1.49 1.67 1d3pB1 ILE 136 HG13 0.18 0.14 0.15 -0.04 1.21 1.64 1d3pB1 ILE 136 HG23 -0.31 0.01 -0.11 -0.04 0.93 0.49 1d3pB1 ILE 136 HD13 0.26 -0.01 -0.11 -0.04 0.88 0.98 1d3pB1 ALA 137 H 0.15 0.63 0.30 -0.55 8.40 8.94 1d3pB1 ALA 137 HA 0.37 0.21 0.80 -0.75 4.34 4.96 1d3pB1 ALA 137 HB3 0.10 -0.00 -0.21 -0.04 1.41 1.26 1d3pB1 LEU 138 H 0.53 0.60 0.36 -0.55 8.37 9.31 1d3pB1 LEU 138 HA 0.34 0.31 1.03 -0.75 4.35 5.27 1d3pB1 LEU 138 HB2 0.31 -0.03 0.10 -0.04 1.64 1.98 1d3pB1 LEU 138 HB3 0.52 0.03 -0.04 -0.04 1.64 2.11 1d3pB1 LEU 138 HG 0.26 -0.07 -0.22 -0.04 1.64 1.57 1d3pB1 LEU 138 HD13 -0.69 -0.01 -0.05 -0.04 0.93 0.14 1d3pB1 LEU 138 HD23 0.14 0.03 -0.05 -0.04 0.89 0.97 1d3pB1 MET 139 H 0.35 0.54 0.34 -0.55 8.47 9.16 1d3pB1 MET 139 HA 0.18 0.22 1.06 -0.75 4.52 5.23 1d3pB1 MET 139 HB2 0.11 -0.04 0.02 -0.04 2.15 2.20 1d3pB1 MET 139 HB3 0.06 0.02 -0.07 -0.04 2.03 1.99 1d3pB1 MET 139 HG2 0.12 0.02 -0.24 -0.04 2.63 2.49 1d3pB1 MET 139 HG3 0.16 -0.02 -0.50 -0.04 2.56 2.16 1d3pB1 MET 139 HE3 0.10 0.01 -0.28 -0.04 2.10 1.89 1d3pB1 LYS 140 H -0.05 0.67 0.34 -0.55 8.42 8.82 1d3pB1 LYS 140 HA -0.89 0.29 0.99 -0.75 4.32 3.95 1d3pB1 LYS 140 HB2 -0.75 -0.03 0.05 -0.04 1.87 1.10 1d3pB1 LYS 140 HB3 -0.26 -0.19 0.18 -0.04 1.79 1.48 1d3pB1 LYS 140 HG2 -0.45 0.24 -0.09 -0.04 1.46 1.11 1d3pB1 LYS 140 HG3 -1.32 0.03 0.05 -0.04 1.46 0.17 1d3pB1 LYS 140 HD2 -0.16 -0.06 -0.04 -0.04 1.69 1.39 1d3pB1 LYS 140 HD3 -0.13 -0.02 -0.06 -0.04 1.68 1.44 1d3pB1 LYS 140 HE2 -0.23 0.03 -0.02 -0.04 2.99 2.73 1d3pB1 LYS 140 HE3 0.16 -0.02 -0.02 -0.04 2.99 3.07 1d3pB1 LEU 141 H -0.34 0.58 0.25 -0.55 8.37 8.31 1d3pB1 LEU 141 HA -0.09 0.09 0.59 -0.75 4.35 4.19 1d3pB1 LEU 141 HB2 -0.11 0.01 -0.03 -0.04 1.64 1.48 1d3pB1 LEU 141 HB3 -0.05 0.01 0.05 -0.04 1.64 1.61 1d3pB1 LEU 141 HG -0.06 0.02 -0.24 -0.04 1.64 1.31 1d3pB1 LEU 141 HD13 0.03 0.02 -0.11 -0.04 0.93 0.83 1d3pB1 LEU 141 HD23 -0.01 -0.03 -0.27 -0.04 0.89 0.54 1d3pB1 LYS 142 H -0.06 0.66 0.28 -0.55 8.42 8.75 1d3pB1 LYS 142 HA -0.06 0.02 0.37 -0.75 4.32 3.90 1d3pB1 LYS 142 HB2 -0.03 0.06 -0.02 -0.04 1.87 1.84 1d3pB1 LYS 142 HB3 -0.03 -0.03 0.02 -0.04 1.79 1.72 1d3pB1 LYS 142 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.35 1d3pB1 LYS 142 HG3 -0.03 -0.00 -0.03 -0.04 1.46 1.36 1d3pB1 LYS 142 HD2 -0.02 -0.05 -0.06 -0.04 1.69 1.52 1d3pB1 LYS 142 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.57 1d3pB1 LYS 142 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1d3pB1 LYS 142 HE3 -0.02 0.16 -0.15 -0.04 2.99 2.94 1d3pB1 LYS 143 H -0.04 0.12 0.00 -0.55 8.42 7.95 1d3pB1 LYS 143 HA -0.04 0.22 0.85 -0.75 4.32 4.60 1d3pB1 LYS 143 HB2 -0.02 0.15 -0.04 -0.04 1.87 1.92 1d3pB1 LYS 143 HB3 -0.02 -0.00 0.07 -0.04 1.79 1.80 1d3pB1 LYS 143 HG2 -0.02 -0.00 -0.05 -0.04 1.46 1.35 1d3pB1 LYS 143 HG3 -0.02 -0.17 -0.17 -0.04 1.46 1.06 1d3pB1 LYS 143 HD2 -0.01 0.12 -0.03 -0.04 1.69 1.73 1d3pB1 LYS 143 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1d3pB1 LYS 143 HE2 -0.02 -0.09 0.19 -0.04 2.99 3.03 1d3pB1 LYS 143 HE3 -0.01 0.07 0.02 -0.04 2.99 3.04 1d3pB1 PRO 144 HA -0.03 0.26 0.43 -0.51 4.44 4.59 1d3pB1 PRO 144 HB2 -0.06 0.01 -0.08 -0.04 2.28 2.11 1d3pB1 PRO 144 HB3 -0.04 -0.06 -0.01 -0.04 2.02 1.87 1d3pB1 PRO 144 HG2 -0.03 0.01 0.03 -0.04 2.03 2.00 1d3pB1 PRO 144 HG3 -0.03 0.02 0.00 -0.04 2.03 1.99 1d3pB1 PRO 144 HD2 -0.03 0.07 0.16 -0.04 3.68 3.83 1d3pB1 PRO 144 HD3 -0.03 0.17 0.18 -0.04 3.65 3.93 1d3pB1 VAL 145 H 0.01 0.42 0.33 -0.55 8.24 8.45 1d3pB1 VAL 145 HA 0.01 0.12 0.78 -0.75 4.13 4.28 1d3pB1 VAL 145 HB 0.06 0.01 0.01 -0.04 2.12 2.16 1d3pB1 VAL 145 HG13 0.20 0.02 -0.12 -0.04 0.97 1.03 1d3pB1 VAL 145 HG23 0.08 0.04 -0.04 -0.04 0.95 0.99 1d3pB1 ALA 146 H 0.00 0.14 0.11 -0.55 8.40 8.11 1d3pB1 ALA 146 HA -0.24 0.06 0.74 -0.75 4.34 4.16 1d3pB1 ALA 146 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 1d3pB1 PHE 147 H -0.27 0.04 0.15 -0.55 8.34 7.71 1d3pB1 PHE 147 HA 0.06 0.13 0.51 -0.75 4.62 4.56 1d3pB1 PHE 147 HB2 0.07 -0.09 0.10 -0.04 3.15 3.20 1d3pB1 PHE 147 HB3 0.14 0.23 0.24 -0.04 3.06 3.63 1d3pB1 PHE 147 HD2 0.02 0.02 -0.18 -0.04 7.28 7.11 1d3pB1 PHE 147 HE2 -0.01 -0.00 -0.10 -0.04 7.38 7.22 1d3pB1 PHE 147 HZ 0.00 -0.18 -0.10 -0.04 7.32 7.00 1d3pB1 SER 148 H 0.20 0.64 0.39 -0.55 8.46 9.14 1d3pB1 SER 148 HA 0.06 0.12 0.56 -0.75 4.49 4.48 1d3pB1 SER 148 HB2 0.05 -0.05 0.22 -0.04 3.95 4.13 1d3pB1 SER 148 HB3 0.11 0.20 -0.20 -0.04 3.93 4.00 1d3pB1 ASP 149 H -0.21 0.18 0.17 -0.55 8.40 8.00 1d3pB1 ASP 149 HA -0.23 0.13 0.47 -0.75 4.63 4.24 1d3pB1 ASP 149 HB2 -0.94 -0.01 0.11 -0.04 2.71 1.83 1d3pB1 ASP 149 HB3 -0.63 0.04 0.04 -0.04 2.70 2.10 1d3pB1 TYR 150 H -0.16 -0.00 -0.24 -0.55 8.29 7.33 1d3pB1 TYR 150 HA -0.09 0.17 0.82 -0.75 4.56 4.71 1d3pB1 TYR 150 HB2 -0.01 0.10 0.01 -0.04 3.06 3.11 1d3pB1 TYR 150 HB3 -0.04 0.08 0.12 -0.04 2.98 3.10 1d3pB1 TYR 150 HD2 -0.05 0.03 -0.02 -0.04 7.15 7.07 1d3pB1 TYR 150 HE2 -0.05 0.01 -0.04 -0.04 6.85 6.73 1d3pB1 ILE 151 H 0.07 0.09 -0.22 -0.55 8.25 7.64 1d3pB1 ILE 151 HA 0.06 0.40 0.94 -0.75 4.18 4.83 1d3pB1 ILE 151 HB 0.19 -0.10 0.14 -0.04 1.89 2.08 1d3pB1 ILE 151 HG12 0.11 0.02 -0.25 -0.04 1.49 1.33 1d3pB1 ILE 151 HG13 0.15 -0.15 -0.38 -0.04 1.21 0.79 1d3pB1 ILE 151 HG23 0.20 0.00 -0.19 -0.04 0.93 0.90 1d3pB1 ILE 151 HD13 0.11 0.04 -0.11 -0.04 0.88 0.88 1d3pB1 HIS 152 H 0.02 0.54 -0.07 -0.55 8.41 8.36 1d3pB1 HIS 152 HA -0.58 0.06 0.55 -0.75 4.63 3.91 1d3pB1 HIS 152 HB2 -0.10 0.08 -0.41 -0.04 3.26 2.79 1d3pB1 HIS 152 HB3 -0.04 -0.04 -0.14 -0.04 3.20 2.94 1d3pB1 HIS 152 HD2 0.13 0.10 -0.10 -0.04 6.97 7.05 1d3pB1 HIS 152 HE1 0.04 -0.06 0.00 -0.04 7.75 7.68 1d3pB1 PRO 153 HA 0.10 0.21 0.58 -0.51 4.44 4.82 1d3pB1 PRO 153 HB2 -0.06 0.20 -0.23 -0.04 2.28 2.14 1d3pB1 PRO 153 HB3 -0.06 -0.11 -0.34 -0.04 2.02 1.48 1d3pB1 PRO 153 HG2 -0.35 0.04 -0.06 -0.04 2.03 1.62 1d3pB1 PRO 153 HG3 -0.31 -0.07 -0.10 -0.04 2.03 1.51 1d3pB1 PRO 153 HD2 -1.66 0.10 0.13 -0.04 3.68 2.20 1d3pB1 PRO 153 HD3 -1.88 0.09 0.03 -0.04 3.65 1.84 1d3pB1 VAL 154 H 0.01 0.42 0.34 -0.55 8.24 8.47 1d3pB1 VAL 154 HA -0.49 0.12 0.73 -0.75 4.13 3.74 1d3pB1 VAL 154 HB -1.25 -0.04 0.07 -0.04 2.12 0.86 1d3pB1 VAL 154 HG13 -0.19 0.04 -0.12 -0.04 0.97 0.65 1d3pB1 VAL 154 HG23 -0.97 0.01 -0.11 -0.04 0.95 -0.16 1d3pB1 CYS 155 H -0.38 0.42 0.27 -0.55 8.50 8.27 1d3pB1 CYS 155 HA -0.12 0.15 0.70 -0.75 4.58 4.56 1d3pB1 CYS 155 HB2 -0.93 -0.02 0.02 -0.04 2.97 1.99 1d3pB1 CYS 155 HB3 -0.28 0.01 0.03 -0.04 2.97 2.69 1d3pB1 LEU 156 H 0.03 0.17 0.20 -0.55 8.37 8.23 1d3pB1 LEU 156 HA 0.12 0.17 0.73 -0.75 4.35 4.62 1d3pB1 LEU 156 HB2 0.07 -0.02 0.15 -0.04 1.64 1.79 1d3pB1 LEU 156 HB3 0.12 0.05 -0.03 -0.04 1.64 1.74 1d3pB1 LEU 156 HG 0.10 -0.01 -0.00 -0.04 1.64 1.69 1d3pB1 LEU 156 HD13 0.07 0.03 -0.10 -0.04 0.93 0.89 1d3pB1 LEU 156 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 1d3pB1 PRO 157 HA 0.10 0.05 0.45 -0.51 4.44 4.53 1d3pB1 PRO 157 HB2 -0.11 -0.01 -0.04 -0.04 2.28 2.08 1d3pB1 PRO 157 HB3 -0.03 0.03 -0.05 -0.04 2.02 1.92 1d3pB1 PRO 157 HG2 0.28 -0.06 -0.03 -0.04 2.03 2.18 1d3pB1 PRO 157 HG3 0.15 0.06 0.01 -0.04 2.03 2.21 1d3pB1 PRO 157 HD2 0.20 0.06 0.14 -0.04 3.68 4.05 1d3pB1 PRO 157 HD3 0.19 0.38 0.16 -0.04 3.65 4.34 1d3pB1 ASP 158 H -0.16 0.04 0.21 -0.55 8.40 7.95 1d3pB1 ASP 158 HA 0.11 0.25 0.74 -0.75 4.63 4.97 1d3pB1 ASP 158 HB2 -0.03 -0.05 0.13 -0.04 2.71 2.72 1d3pB1 ASP 158 HB3 0.03 0.17 0.08 -0.04 2.70 2.93 1d3pB1 ARG 159 H -0.02 0.24 0.14 -0.55 8.46 8.26 1d3pB1 ARG 159 HA -1.45 0.09 0.32 -0.75 4.34 2.55 1d3pB1 ARG 159 HB2 0.17 0.05 0.15 -0.04 1.90 2.22 1d3pB1 ARG 159 HB3 -0.06 0.01 0.06 -0.04 1.80 1.76 1d3pB1 ARG 159 HG2 -0.12 -0.02 0.07 -0.04 1.67 1.55 1d3pB1 ARG 159 HG3 0.23 0.05 0.02 -0.04 1.67 1.93 1d3pB1 ARG 159 HD2 -0.07 -0.02 -0.19 -0.04 3.22 2.90 1d3pB1 ARG 159 HD3 -0.04 0.02 -0.07 -0.04 3.22 3.10 1d3pB1 GLU 160 H -0.18 0.09 -0.21 -0.55 8.60 7.76 1d3pB1 GLU 160 HA -0.17 0.14 0.44 -0.75 4.29 3.95 1d3pB1 GLU 160 HB2 -0.17 -0.03 0.02 -0.04 2.09 1.88 1d3pB1 GLU 160 HB3 -0.19 0.08 -0.00 -0.04 1.99 1.84 1d3pB1 GLU 160 HG2 -0.11 0.08 0.00 -0.04 2.34 2.27 1d3pB1 GLU 160 HG3 -0.11 0.05 -0.01 -0.04 2.34 2.24 1d3pB1 THR 161 H -0.26 0.07 -0.17 -0.55 8.28 7.37 1d3pB1 THR 161 HA -0.21 0.09 0.42 -0.75 4.39 3.94 1d3pB1 THR 161 HB -0.41 -0.06 0.18 -0.04 4.32 3.99 1d3pB1 THR 161 HG23 -0.74 0.02 -0.10 -0.04 1.22 0.36 1d3pB1 ALA 162 H -0.39 0.46 -0.16 -0.55 8.40 7.76 1d3pB1 ALA 162 HA -0.17 0.02 0.35 -0.75 4.34 3.78 1d3pB1 ALA 162 HB3 -0.39 0.02 0.03 -0.04 1.41 1.02 1d3pB1 ALA 163 H -0.25 0.58 -0.08 -0.55 8.40 8.10 1d3pB1 ALA 163 HA -0.10 0.04 0.32 -0.75 4.34 3.84 1d3pB1 ALA 163 HB3 -0.11 -0.01 0.09 -0.04 1.41 1.34 1d3pB1 SER 164 H -0.12 0.37 -0.39 -0.55 8.46 7.77 1d3pB1 SER 164 HA -0.03 0.08 0.51 -0.75 4.49 4.30 1d3pB1 SER 164 HB2 -0.09 -0.02 0.09 -0.04 3.95 3.88 1d3pB1 SER 164 HB3 0.01 0.01 0.14 -0.04 3.93 4.05 1d3pB1 LEU 165 H -0.07 0.48 -0.02 -0.55 8.37 8.22 1d3pB1 LEU 165 HA 0.15 0.18 0.85 -0.75 4.35 4.79 1d3pB1 LEU 165 HB2 -0.05 0.03 0.03 -0.04 1.64 1.61 1d3pB1 LEU 165 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.57 1d3pB1 LEU 165 HG 0.04 -0.01 -0.03 -0.04 1.64 1.60 1d3pB1 LEU 165 HD13 -0.06 -0.04 -0.14 -0.04 0.93 0.65 1d3pB1 LEU 165 HD23 0.07 0.03 -0.07 -0.04 0.89 0.88 1d3pB1 LEU 166 H -0.14 0.57 -0.01 -0.55 8.37 8.25 1d3pB1 LEU 166 HA -0.24 0.07 0.52 -0.75 4.35 3.95 1d3pB1 LEU 166 HB2 -0.15 0.25 0.19 -0.04 1.64 1.89 1d3pB1 LEU 166 HB3 -0.23 -0.05 0.14 -0.04 1.64 1.46 1d3pB1 LEU 166 HG -0.24 -0.06 -0.02 -0.04 1.64 1.28 1d3pB1 LEU 166 HD13 -0.33 -0.02 -0.00 -0.04 0.93 0.53 1d3pB1 LEU 166 HD23 -0.79 0.01 -0.09 -0.04 0.89 -0.02 1d3pB1 GLN 167 H -0.34 0.56 0.11 -0.55 8.47 8.24 1d3pB1 GLN 167 HA -0.27 0.10 0.83 -0.75 4.36 4.26 1d3pB1 GLN 167 HB2 -1.55 0.01 -0.04 -0.04 2.15 0.53 1d3pB1 GLN 167 HB3 -0.53 -0.02 0.00 -0.04 2.02 1.43 1d3pB1 GLN 167 HG2 -0.28 0.06 -0.27 -0.04 2.40 1.87 1d3pB1 GLN 167 HG3 -0.43 0.03 -0.61 -0.04 2.39 1.33 1d3pB1 GLN 167 HE21 -0.05 -0.13 0.02 -0.04 6.97 6.78 1d3pB1 GLN 167 HE22 -0.12 0.25 0.03 -0.04 7.69 7.81 1d3pB1 ALA 168 H -0.17 0.09 0.08 -0.55 8.40 7.86 1d3pB1 ALA 168 HA -0.09 0.10 0.18 -0.75 4.34 3.78 1d3pB1 ALA 168 HB3 -0.07 -0.02 0.02 -0.04 1.41 1.30 1d3pB1 GLY 169 H -0.01 0.64 0.29 -0.55 8.43 8.80 1d3pB1 GLY 169 HA2 0.04 -0.02 0.41 -0.51 4.01 3.94 1d3pB1 GLY 169 HA3 0.09 0.15 0.82 -0.51 4.01 4.56 1d3pB1 TYR 170 H 0.20 0.41 -0.32 -0.55 8.29 8.04 1d3pB1 TYR 170 HA -0.03 0.02 0.55 -0.75 4.56 4.34 1d3pB1 TYR 170 HB2 -0.05 0.12 0.23 -0.04 3.06 3.32 1d3pB1 TYR 170 HB3 -0.05 0.02 0.07 -0.04 2.98 2.98 1d3pB1 TYR 170 HD2 -0.05 -0.04 -0.03 -0.04 7.15 6.99 1d3pB1 TYR 170 HE2 -0.03 0.03 0.02 -0.04 6.85 6.83 1d3pB1 LYS 171 H -0.00 0.10 0.21 -0.55 8.42 8.17 1d3pB1 LYS 171 HA 0.04 0.22 0.87 -0.75 4.32 4.70 1d3pB1 LYS 171 HB2 -0.01 -0.05 0.01 -0.04 1.87 1.78 1d3pB1 LYS 171 HB3 -0.00 0.03 -0.16 -0.04 1.79 1.62 1d3pB1 LYS 171 HG2 -0.00 -0.01 -0.26 -0.04 1.46 1.15 1d3pB1 LYS 171 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1d3pB1 LYS 171 HD2 0.04 -0.03 -0.06 -0.04 1.69 1.60 1d3pB1 LYS 171 HD3 0.06 0.02 -0.21 -0.04 1.68 1.51 1d3pB1 LYS 171 HE2 0.17 0.00 -0.07 -0.04 2.99 3.05 1d3pB1 LYS 171 HE3 0.08 0.02 -0.02 -0.04 2.99 3.03 1d3pB1 GLY 172 H -0.01 0.72 0.35 -0.55 8.43 8.94 1d3pB1 GLY 172 HA2 -0.25 0.21 0.94 -0.51 4.01 4.40 1d3pB1 GLY 172 HA3 -1.02 -0.04 0.26 -0.51 4.01 2.70 1d3pB1 ARG 173 H -0.47 0.54 0.36 -0.55 8.46 8.34 1d3pB1 ARG 173 HA -0.10 0.27 1.21 -0.75 4.34 4.97 1d3pB1 ARG 173 HB2 0.04 -0.01 -0.10 -0.04 1.90 1.80 1d3pB1 ARG 173 HB3 0.01 -0.04 0.09 -0.04 1.80 1.82 1d3pB1 ARG 173 HG2 -0.06 -0.00 -0.39 -0.04 1.67 1.17 1d3pB1 ARG 173 HG3 -0.03 0.02 -0.11 -0.04 1.67 1.52 1d3pB1 ARG 173 HD2 -0.22 -0.02 -0.11 -0.04 3.22 2.83 1d3pB1 ARG 173 HD3 -0.14 0.00 -0.14 -0.04 3.22 2.90 1d3pB1 VAL 174 H -0.01 0.76 0.39 -0.55 8.24 8.83 1d3pB1 VAL 174 HA 0.07 0.34 1.08 -0.75 4.13 4.87 1d3pB1 VAL 174 HB 0.11 -0.00 -0.03 -0.04 2.12 2.15 1d3pB1 VAL 174 HG13 0.19 0.01 -0.17 -0.04 0.97 0.96 1d3pB1 VAL 174 HG23 0.27 -0.02 -0.25 -0.04 0.95 0.92 1d3pB1 THR 175 H 0.03 0.33 0.27 -0.55 8.28 8.36 1d3pB1 THR 175 HA -0.10 0.32 1.17 -0.75 4.39 5.03 1d3pB1 THR 175 HB -0.26 0.01 0.08 -0.04 4.32 4.11 1d3pB1 THR 175 HG23 -0.12 -0.02 -0.16 -0.04 1.22 0.87 1d3pB1 GLY 176 H -0.28 0.51 0.32 -0.55 8.43 8.43 1d3pB1 GLY 176 HA2 -0.34 0.05 0.45 -0.51 4.01 3.65 1d3pB1 GLY 176 HA3 -0.07 0.05 0.49 -0.51 4.01 3.98 1d3pB1 TRP 177 H 0.24 0.20 0.08 -0.55 7.97 7.94 1d3pB1 TRP 177 HA 0.00 0.17 0.70 -0.75 4.62 4.73 1d3pB1 TRP 177 HB2 0.03 0.02 0.01 -0.04 3.23 3.25 1d3pB1 TRP 177 HB3 0.02 0.03 0.08 -0.04 3.23 3.32 1d3pB1 TRP 177 HD1 -0.05 0.01 -0.37 -0.04 7.22 6.77 1d3pB1 TRP 177 HE1 -0.10 0.22 -0.35 -0.04 10.20 9.93 1d3pB1 TRP 177 HE3 0.04 0.04 -0.01 -0.04 7.59 7.63 1d3pB1 TRP 177 HZ2 -0.02 0.03 -0.48 -0.04 7.44 6.93 1d3pB1 TRP 177 HZ3 0.04 0.12 -0.33 -0.04 7.13 6.91 1d3pB1 TRP 177 HH2 0.00 0.04 -0.24 -0.04 7.19 6.95 1d3pB1 GLY 178 H 0.11 -0.09 -0.45 -0.55 8.43 7.46 1d3pB1 GLY 178 HA2 0.14 0.02 0.32 -0.51 4.01 3.97 1d3pB1 GLY 178 HA3 0.11 -0.09 0.03 -0.51 4.01 3.55 1d3pB1 ASN 179 H 0.08 0.47 0.13 -0.55 8.53 8.65 1d3pB1 ASN 179 HA 0.05 0.17 0.40 -0.75 4.76 4.63 1d3pB1 ASN 179 HB2 0.05 -0.20 0.02 -0.04 2.88 2.71 1d3pB1 ASN 179 HB3 0.04 0.04 -0.07 -0.04 2.79 2.76 1d3pB1 ASN 179 HD21 0.02 -0.04 -0.02 -0.04 7.03 6.96 1d3pB1 ASN 179 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 1d3pB1 LEU 180 H 0.04 0.64 0.25 -0.55 8.37 8.75 1d3pB1 LEU 180 HA 0.03 0.51 0.53 -0.75 4.35 4.66 1d3pB1 LEU 180 HB2 0.03 -0.00 -0.01 -0.04 1.64 1.62 1d3pB1 LEU 180 HB3 0.02 -0.15 0.10 -0.04 1.64 1.57 1d3pB1 LEU 180 HG 0.04 0.11 -0.19 -0.04 1.64 1.57 1d3pB1 LEU 180 HD13 0.03 -0.03 -0.34 -0.04 0.93 0.55 1d3pB1 LEU 180 HD23 0.02 0.04 -0.06 -0.04 0.89 0.85 1d3pB1 LYS 181 H 0.03 0.29 -0.17 -0.55 8.42 8.02 1d3pB1 LYS 181 HA 0.03 0.08 0.41 -0.75 4.32 4.08 1d3pB1 LYS 181 HB2 0.02 -0.20 -0.00 -0.04 1.87 1.64 1d3pB1 LYS 181 HB3 0.02 0.12 0.06 -0.04 1.79 1.95 1d3pB1 LYS 181 HG2 0.02 -0.02 -0.25 -0.04 1.46 1.17 1d3pB1 LYS 181 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 1d3pB1 LYS 181 HD2 0.01 -0.07 -0.05 -0.04 1.69 1.54 1d3pB1 LYS 181 HD3 0.02 0.05 -0.10 -0.04 1.68 1.60 1d3pB1 LYS 181 HE2 0.01 0.12 -0.21 -0.04 2.99 2.88 1d3pB1 LYS 181 HE3 0.01 0.04 -0.15 -0.04 2.99 2.85 1d3pB1 GLU 182 H 0.02 0.20 0.06 -0.55 8.60 8.34 1d3pB1 GLU 182 HA 0.03 0.02 0.31 -0.75 4.29 3.90 1d3pB1 GLU 182 HB2 0.03 0.11 0.18 -0.04 2.09 2.37 1d3pB1 GLU 182 HB3 0.02 -0.03 0.07 -0.04 1.99 2.01 1d3pB1 GLU 182 HG2 0.03 0.07 -0.08 -0.04 2.34 2.31 1d3pB1 GLU 182 HG3 0.04 -0.06 0.05 -0.04 2.34 2.32 1d3pB1 THR 183 H 0.02 -0.00 -0.27 -0.55 8.28 7.48 1d3pB1 THR 183 HA 0.01 0.25 0.51 -0.75 4.39 4.40 1d3pB1 THR 183 HB 0.01 0.04 -0.28 -0.04 4.32 4.05 1d3pB1 THR 183 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 1d3pB1 GLY 191 HA2 0.02 -0.07 0.22 -0.51 4.01 3.67 1d3pB1 GLY 191 HA3 0.02 -0.03 0.13 -0.51 4.01 3.62 1d3pB1 GLN 192 H 0.03 0.13 0.12 -0.55 8.47 8.20 1d3pB1 GLN 192 HA 0.06 0.23 0.80 -0.75 4.36 4.69 1d3pB1 GLN 192 HB2 0.05 -0.00 -0.06 -0.04 2.15 2.10 1d3pB1 GLN 192 HB3 0.07 0.10 0.05 -0.04 2.02 2.19 1d3pB1 GLN 192 HG2 0.03 -0.08 0.01 -0.04 2.40 2.31 1d3pB1 GLN 192 HG3 0.03 -0.02 -0.02 -0.04 2.39 2.33 1d3pB1 GLN 192 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.87 1d3pB1 GLN 192 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 1d3pB1 PRO 193 HA 0.04 0.07 0.63 -0.51 4.44 4.67 1d3pB1 PRO 193 HB2 0.05 0.06 0.04 -0.04 2.28 2.38 1d3pB1 PRO 193 HB3 0.03 0.03 0.02 -0.04 2.02 2.06 1d3pB1 PRO 193 HG2 0.17 -0.08 -0.08 -0.04 2.03 2.00 1d3pB1 PRO 193 HG3 0.07 0.21 -0.09 -0.04 2.03 2.18 1d3pB1 PRO 193 HD2 0.13 0.10 0.12 -0.04 3.68 3.99 1d3pB1 PRO 193 HD3 0.09 0.31 0.02 -0.04 3.65 4.03 1d3pB1 SER 194 H 0.03 0.09 0.19 -0.55 8.46 8.22 1d3pB1 SER 194 HA 0.03 0.13 0.73 -0.75 4.49 4.63 1d3pB1 SER 194 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 1d3pB1 SER 194 HB3 0.01 -0.00 0.11 -0.04 3.93 4.01 1d3pB1 VAL 195 H 0.01 0.14 0.12 -0.55 8.24 7.95 1d3pB1 VAL 195 HA 0.02 0.18 0.97 -0.75 4.13 4.54 1d3pB1 VAL 195 HB -0.88 0.04 0.03 -0.04 2.12 1.27 1d3pB1 VAL 195 HG13 -0.10 -0.05 -0.23 -0.04 0.97 0.56 1d3pB1 VAL 195 HG23 -0.08 0.03 -0.06 -0.04 0.95 0.79 1d3pB1 LEU 196 H -0.06 0.53 0.21 -0.55 8.37 8.51 1d3pB1 LEU 196 HA -0.86 0.04 0.26 -0.75 4.35 3.04 1d3pB1 LEU 196 HB2 -0.34 0.07 0.08 -0.04 1.64 1.41 1d3pB1 LEU 196 HB3 -0.17 -0.09 0.09 -0.04 1.64 1.43 1d3pB1 LEU 196 HG -0.44 0.15 -0.12 -0.04 1.64 1.19 1d3pB1 LEU 196 HD13 -1.59 -0.01 -0.12 -0.04 0.93 -0.83 1d3pB1 LEU 196 HD23 -0.27 -0.00 -0.03 -0.04 0.89 0.55 1d3pB1 GLN 197 H -0.35 0.41 0.30 -0.55 8.47 8.29 1d3pB1 GLN 197 HA -0.09 0.22 0.89 -0.75 4.36 4.62 1d3pB1 GLN 197 HB2 -0.09 0.13 0.08 -0.04 2.15 2.24 1d3pB1 GLN 197 HB3 -0.04 -0.11 -0.03 -0.04 2.02 1.80 1d3pB1 GLN 197 HG2 -0.05 0.07 -0.03 -0.04 2.40 2.35 1d3pB1 GLN 197 HG3 -0.01 0.13 -0.07 -0.04 2.39 2.40 1d3pB1 GLN 197 HE21 -0.02 -0.18 -0.11 -0.04 6.97 6.62 1d3pB1 GLN 197 HE22 -0.03 0.44 -0.12 -0.04 7.69 7.93 1d3pB1 VAL 198 H -0.05 0.37 0.32 -0.55 8.24 8.34 1d3pB1 VAL 198 HA -0.07 0.30 1.04 -0.75 4.13 4.66 1d3pB1 VAL 198 HB -0.10 -0.02 -0.19 -0.04 2.12 1.77 1d3pB1 VAL 198 HG13 -0.04 0.05 -0.13 -0.04 0.97 0.81 1d3pB1 VAL 198 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.67 1d3pB1 VAL 199 H -0.00 0.57 0.33 -0.55 8.24 8.59 1d3pB1 VAL 199 HA 0.03 0.12 0.71 -0.75 4.13 4.24 1d3pB1 VAL 199 HB 0.04 0.02 -0.23 -0.04 2.12 1.91 1d3pB1 VAL 199 HG13 0.07 -0.01 -0.21 -0.04 0.97 0.77 1d3pB1 VAL 199 HG23 0.10 0.03 -0.06 -0.04 0.95 0.98 1d3pB1 ASN 200 H 0.07 0.22 0.18 -0.55 8.53 8.46 1d3pB1 ASN 200 HA -0.01 0.26 1.09 -0.75 4.76 5.35 1d3pB1 ASN 200 HB2 0.08 -0.01 0.10 -0.04 2.88 3.00 1d3pB1 ASN 200 HB3 0.03 0.03 -0.03 -0.04 2.79 2.79 1d3pB1 ASN 200 HD21 0.05 -0.01 -0.07 -0.04 7.03 6.96 1d3pB1 ASN 200 HD22 0.05 0.01 -0.03 -0.04 7.74 7.74 1d3pB1 LEU 201 H -0.02 0.64 0.29 -0.55 8.37 8.73 1d3pB1 LEU 201 HA -0.24 0.24 0.87 -0.75 4.35 4.46 1d3pB1 LEU 201 HB2 0.10 -0.08 -0.19 -0.04 1.64 1.43 1d3pB1 LEU 201 HB3 -0.08 0.00 -0.13 -0.04 1.64 1.39 1d3pB1 LEU 201 HG 0.07 -0.11 -0.88 -0.04 1.64 0.68 1d3pB1 LEU 201 HD13 0.15 -0.02 -0.32 -0.04 0.93 0.71 1d3pB1 LEU 201 HD23 0.08 0.02 -0.22 -0.04 0.89 0.73 1d3pB1 PRO 202 HA -0.00 0.23 0.45 -0.51 4.44 4.61 1d3pB1 PRO 202 HB2 -0.05 0.03 -0.04 -0.04 2.28 2.18 1d3pB1 PRO 202 HB3 -0.05 0.11 -0.04 -0.04 2.02 2.00 1d3pB1 PRO 202 HG2 -0.26 0.16 -0.08 -0.04 2.03 1.81 1d3pB1 PRO 202 HG3 -0.39 0.03 -0.01 -0.04 2.03 1.63 1d3pB1 PRO 202 HD2 -0.60 -0.05 -0.07 -0.04 3.68 2.92 1d3pB1 PRO 202 HD3 -1.17 0.20 0.10 -0.04 3.65 2.74 1d3pB1 ILE 203 H 0.03 0.60 0.21 -0.55 8.25 8.54 1d3pB1 ILE 203 HA -0.03 0.09 0.61 -0.75 4.18 4.10 1d3pB1 ILE 203 HB -0.06 0.14 0.14 -0.04 1.89 2.07 1d3pB1 ILE 203 HG12 -0.34 -0.05 -0.09 -0.04 1.49 0.97 1d3pB1 ILE 203 HG13 0.09 0.00 -0.06 -0.04 1.21 1.21 1d3pB1 ILE 203 HG23 -0.17 -0.04 -0.30 -0.04 0.93 0.39 1d3pB1 ILE 203 HD13 -0.15 -0.01 -0.07 -0.04 0.88 0.61 1d3pB1 VAL 204 H -0.10 0.58 0.29 -0.55 8.24 8.46 1d3pB1 VAL 204 HA -0.11 0.11 0.93 -0.75 4.13 4.31 1d3pB1 VAL 204 HB -0.35 0.01 -0.13 -0.04 2.12 1.60 1d3pB1 VAL 204 HG13 -0.42 0.02 -0.14 -0.04 0.97 0.40 1d3pB1 VAL 204 HG23 -0.19 0.00 -0.20 -0.04 0.95 0.52 1d3pB1 GLU 205 H -0.10 0.13 0.13 -0.55 8.60 8.21 1d3pB1 GLU 205 HA -0.06 0.04 0.42 -0.75 4.29 3.94 1d3pB1 GLU 205 HB2 -0.06 -0.08 0.10 -0.04 2.09 2.01 1d3pB1 GLU 205 HB3 -0.04 0.02 0.08 -0.04 1.99 2.01 1d3pB1 GLU 205 HG2 -0.03 0.04 0.06 -0.04 2.34 2.38 1d3pB1 GLU 205 HG3 -0.05 0.03 0.09 -0.04 2.34 2.37 1d3pB1 ARG 206 H -0.03 0.13 0.21 -0.55 8.46 8.22 1d3pB1 ARG 206 HA -0.00 0.10 0.40 -0.75 4.34 4.08 1d3pB1 ARG 206 HB2 0.01 0.04 0.18 -0.04 1.90 2.09 1d3pB1 ARG 206 HB3 0.01 0.01 0.15 -0.04 1.80 1.92 1d3pB1 ARG 206 HG2 0.04 -0.00 -0.12 -0.04 1.67 1.55 1d3pB1 ARG 206 HG3 0.06 -0.00 0.04 -0.04 1.67 1.73 1d3pB1 ARG 206 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 1d3pB1 ARG 206 HD3 0.06 0.01 -0.04 -0.04 3.22 3.21 1d3pB1 PRO 207 HA 0.02 0.09 0.40 -0.51 4.44 4.44 1d3pB1 PRO 207 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.26 1d3pB1 PRO 207 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 1d3pB1 PRO 207 HG2 -0.01 0.06 0.05 -0.04 2.03 2.09 1d3pB1 PRO 207 HG3 0.00 0.08 0.06 -0.04 2.03 2.13 1d3pB1 PRO 207 HD2 -0.02 -0.02 -0.11 -0.04 3.68 3.49 1d3pB1 PRO 207 HD3 -0.01 0.10 0.16 -0.04 3.65 3.86 1d3pB1 VAL 208 H -0.04 0.11 -0.32 -0.55 8.24 7.44 1d3pB1 VAL 208 HA 0.00 0.06 0.36 -0.75 4.13 3.80 1d3pB1 VAL 208 HB -0.17 0.13 -0.01 -0.04 2.12 2.02 1d3pB1 VAL 208 HG13 -0.12 0.01 -0.13 -0.04 0.97 0.69 1d3pB1 VAL 208 HG23 -0.03 -0.03 -0.00 -0.04 0.95 0.85 1d3pB1 CYS 209 H -0.09 0.39 -0.25 -0.55 8.50 8.01 1d3pB1 CYS 209 HA -0.12 0.03 0.27 -0.75 4.58 4.01 1d3pB1 CYS 209 HB2 0.04 0.14 0.11 -0.04 2.97 3.22 1d3pB1 CYS 209 HB3 0.08 -0.05 -0.09 -0.04 2.97 2.87 1d3pB1 LYS 210 H 0.07 0.46 -0.17 -0.55 8.42 8.22 1d3pB1 LYS 210 HA 0.15 0.03 0.42 -0.75 4.32 4.16 1d3pB1 LYS 210 HB2 0.06 0.05 0.18 -0.04 1.87 2.12 1d3pB1 LYS 210 HB3 0.06 0.01 -0.02 -0.04 1.79 1.79 1d3pB1 LYS 210 HG2 0.06 -0.03 0.02 -0.04 1.46 1.47 1d3pB1 LYS 210 HG3 0.09 -0.03 0.06 -0.04 1.46 1.54 1d3pB1 LYS 210 HD2 0.08 -0.01 -0.05 -0.04 1.69 1.67 1d3pB1 LYS 210 HD3 0.06 0.13 -0.11 -0.04 1.68 1.72 1d3pB1 LYS 210 HE2 0.03 -0.05 -0.08 -0.04 2.99 2.86 1d3pB1 LYS 210 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 1d3pB1 ASP 211 H 0.07 0.56 -0.04 -0.55 8.40 8.43 1d3pB1 ASP 211 HA 0.07 0.09 0.50 -0.75 4.63 4.54 1d3pB1 ASP 211 HB2 0.06 0.04 0.10 -0.04 2.71 2.86 1d3pB1 ASP 211 HB3 0.06 -0.05 0.14 -0.04 2.70 2.81 1d3pB1 SER 212 H 0.16 0.29 -0.68 -0.55 8.46 7.67 1d3pB1 SER 212 HA 0.14 0.11 0.78 -0.75 4.49 4.78 1d3pB1 SER 212 HB2 0.28 0.16 0.22 -0.04 3.95 4.57 1d3pB1 SER 212 HB3 0.29 0.07 0.03 -0.04 3.93 4.27 1d3pB1 THR 213 H 0.15 0.47 -0.06 -0.55 8.28 8.28 1d3pB1 THR 213 HA 0.14 0.10 0.80 -0.75 4.39 4.68 1d3pB1 THR 213 HB 0.28 0.05 -0.15 -0.04 4.32 4.45 1d3pB1 THR 213 HG23 0.18 0.09 -0.07 -0.04 1.22 1.38 1d3pB1 ARG 214 H 0.08 0.07 0.17 -0.55 8.46 8.22 1d3pB1 ARG 214 HA 0.04 0.17 0.65 -0.75 4.34 4.44 1d3pB1 ARG 214 HB2 0.02 -0.04 0.10 -0.04 1.90 1.94 1d3pB1 ARG 214 HB3 0.00 -0.01 -0.01 -0.04 1.80 1.74 1d3pB1 ARG 214 HG2 0.03 0.06 -0.01 -0.04 1.67 1.70 1d3pB1 ARG 214 HG3 0.04 0.00 -0.01 -0.04 1.67 1.65 1d3pB1 ARG 214 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 1d3pB1 ARG 214 HD3 0.01 -0.00 0.00 -0.04 3.22 3.19 1d3pB1 ILE 215 H 0.03 -0.06 -0.00 -0.55 8.25 7.68 1d3pB1 ILE 215 HA -0.10 0.03 0.38 -0.75 4.18 3.74 1d3pB1 ILE 215 HB 0.02 -0.00 -0.07 -0.04 1.89 1.80 1d3pB1 ILE 215 HG12 -0.06 -0.12 0.08 -0.04 1.49 1.34 1d3pB1 ILE 215 HG13 -0.61 0.04 -0.01 -0.04 1.21 0.59 1d3pB1 ILE 215 HG23 -0.42 0.05 -0.13 -0.04 0.93 0.39 1d3pB1 ILE 215 HD13 -0.23 0.03 -0.00 -0.04 0.88 0.64 1d3pB1 ARG 216 H -0.09 0.08 0.11 -0.55 8.46 8.01 1d3pB1 ARG 216 HA -0.00 0.15 0.59 -0.75 4.34 4.33 1d3pB1 ARG 216 HB2 -0.04 0.05 0.08 -0.04 1.90 1.96 1d3pB1 ARG 216 HB3 -0.06 -0.08 0.14 -0.04 1.80 1.75 1d3pB1 ARG 216 HG2 -0.02 -0.03 -0.37 -0.04 1.67 1.21 1d3pB1 ARG 216 HG3 -0.01 0.05 -0.03 -0.04 1.67 1.64 1d3pB1 ARG 216 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1d3pB1 ARG 216 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.15 1d3pB1 ILE 217 H 0.05 0.21 0.12 -0.55 8.25 8.08 1d3pB1 ILE 217 HA 0.06 0.14 0.87 -0.75 4.18 4.50 1d3pB1 ILE 217 HB 0.18 -0.01 -0.04 -0.04 1.89 1.97 1d3pB1 ILE 217 HG12 0.13 0.05 -0.01 -0.04 1.49 1.63 1d3pB1 ILE 217 HG13 0.10 -0.05 -0.05 -0.04 1.21 1.17 1d3pB1 ILE 217 HG23 0.04 0.06 -0.22 -0.04 0.93 0.78 1d3pB1 ILE 217 HD13 0.23 0.02 -0.15 -0.04 0.88 0.94 1d3pB1 THR 218 H 0.09 0.10 0.10 -0.55 8.28 8.01 1d3pB1 THR 218 HA 0.04 0.28 0.86 -0.75 4.39 4.82 1d3pB1 THR 218 HB 0.02 -0.08 0.18 -0.04 4.32 4.40 1d3pB1 THR 218 HG23 -0.00 0.05 -0.07 -0.04 1.22 1.16 1d3pB1 ASP 219 H 0.03 0.16 0.18 -0.55 8.40 8.22 1d3pB1 ASP 219 HA 0.07 0.19 0.51 -0.75 4.63 4.65 1d3pB1 ASP 219 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.75 1d3pB1 ASP 219 HB3 -0.02 0.03 0.11 -0.04 2.70 2.78 1d3pB1 ASN 220 H 0.05 -0.02 -0.27 -0.55 8.53 7.74 1d3pB1 ASN 220 HA 0.08 0.17 0.69 -0.75 4.76 4.95 1d3pB1 ASN 220 HB2 0.04 -0.08 0.09 -0.04 2.88 2.89 1d3pB1 ASN 220 HB3 0.04 -0.02 0.21 -0.04 2.79 2.98 1d3pB1 ASN 220 HD21 -0.04 0.07 -0.00 -0.04 7.03 7.02 1d3pB1 ASN 220 HD22 -0.03 -0.06 0.02 -0.04 7.74 7.63 1d3pB1 MET 221 H 0.18 0.42 -0.49 -0.55 8.47 8.04 1d3pB1 MET 221 HA 0.15 0.26 0.90 -0.75 4.52 5.07 1d3pB1 MET 221 HB2 0.28 0.03 -0.04 -0.04 2.15 2.38 1d3pB1 MET 221 HB3 0.17 0.05 0.05 -0.04 2.03 2.25 1d3pB1 MET 221 HG2 0.16 -0.15 -0.32 -0.04 2.63 2.27 1d3pB1 MET 221 HG3 0.17 0.19 -0.03 -0.04 2.56 2.85 1d3pB1 MET 221 HE3 0.13 0.02 -0.11 -0.04 2.10 2.11 1d3pB1 PHE 222 H -0.21 0.47 0.34 -0.55 8.34 8.39 1d3pB1 PHE 222 HA 0.01 0.14 0.56 -0.75 4.62 4.58 1d3pB1 PHE 222 HB2 -0.12 0.04 0.11 -0.04 3.15 3.14 1d3pB1 PHE 222 HB3 -0.01 0.04 -0.08 -0.04 3.06 2.97 1d3pB1 PHE 222 HD2 -0.28 0.06 -0.30 -0.04 7.28 6.71 1d3pB1 PHE 222 HE2 -0.84 0.09 -0.24 -0.04 7.38 6.36 1d3pB1 PHE 222 HZ -1.09 -0.06 -0.28 -0.04 7.32 5.85 1d3pB1 CYS 223 H -0.06 0.21 0.17 -0.55 8.50 8.28 1d3pB1 CYS 223 HA -0.49 0.33 1.19 -0.75 4.58 4.86 1d3pB1 CYS 223 HB2 -1.20 0.15 -0.09 -0.04 2.97 1.79 1d3pB1 CYS 223 HB3 -1.30 -0.08 -0.11 -0.04 2.97 1.44 1d3pB1 ALA 224 H -0.07 0.57 0.28 -0.55 8.40 8.63 1d3pB1 ALA 224 HA -0.05 0.10 0.82 -0.75 4.34 4.45 1d3pB1 ALA 224 HB3 -0.04 0.00 -0.23 -0.04 1.41 1.10 1d3pB1 GLY 225 H -0.02 0.69 0.20 -0.55 8.43 8.74 1d3pB1 GLY 225 HA2 -0.02 0.01 0.32 -0.51 4.01 3.81 1d3pB1 GLY 225 HA3 0.16 0.15 0.76 -0.51 4.01 4.58 1d3pB1 TYR 226 H 0.16 0.18 0.14 -0.55 8.29 8.22 1d3pB1 TYR 226 HA 0.11 0.06 0.71 -0.75 4.56 4.68 1d3pB1 TYR 226 HB2 0.04 0.04 0.13 -0.04 3.06 3.23 1d3pB1 TYR 226 HB3 0.05 0.00 0.11 -0.04 2.98 3.10 1d3pB1 TYR 226 HD2 0.05 -0.04 -0.11 -0.04 7.15 7.01 1d3pB1 TYR 226 HE2 0.04 0.07 0.01 -0.04 6.85 6.93 1d3pB1 LYS 227 H 0.25 0.08 0.19 -0.55 8.42 8.38 1d3pB1 LYS 227 HA 0.23 0.20 0.61 -0.75 4.32 4.61 1d3pB1 LYS 227 HB2 0.14 -0.04 0.12 -0.04 1.87 2.05 1d3pB1 LYS 227 HB3 0.13 -0.04 0.10 -0.04 1.79 1.93 1d3pB1 LYS 227 HG2 0.21 0.04 0.01 -0.04 1.46 1.68 1d3pB1 LYS 227 HG3 0.20 0.07 -0.06 -0.04 1.46 1.63 1d3pB1 LYS 227 HD2 0.09 0.01 0.03 -0.04 1.69 1.78 1d3pB1 LYS 227 HD3 0.08 -0.01 0.01 -0.04 1.68 1.72 1d3pB1 LYS 227 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1d3pB1 LYS 227 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.94 1d3pB1 PRO 228 HA 0.03 0.12 0.42 -0.51 4.44 4.50 1d3pB1 PRO 228 HB2 0.03 0.05 0.03 -0.04 2.28 2.35 1d3pB1 PRO 228 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1d3pB1 PRO 228 HG2 0.04 0.11 0.09 -0.04 2.03 2.24 1d3pB1 PRO 228 HG3 -0.00 -0.12 0.17 -0.04 2.03 2.03 1d3pB1 PRO 228 HD2 0.09 0.10 0.21 -0.04 3.68 4.05 1d3pB1 PRO 228 HD3 0.09 0.19 0.28 -0.04 3.65 4.17 1d3pB1 ASP 229 H 0.06 0.06 -0.31 -0.55 8.40 7.67 1d3pB1 ASP 229 HA 0.02 0.21 0.74 -0.75 4.63 4.85 1d3pB1 ASP 229 HB2 0.03 0.03 0.11 -0.04 2.71 2.84 1d3pB1 ASP 229 HB3 0.04 -0.04 0.04 -0.04 2.70 2.70 1d3pB1 GLU 230 H 0.06 0.45 -0.24 -0.55 8.60 8.34 1d3pB1 GLU 230 HA 0.03 0.14 0.59 -0.75 4.29 4.30 1d3pB1 GLU 230 HB2 0.14 0.11 0.13 -0.04 2.09 2.43 1d3pB1 GLU 230 HB3 0.11 0.04 0.13 -0.04 1.99 2.23 1d3pB1 GLU 230 HG2 0.10 0.04 -0.03 -0.04 2.34 2.41 1d3pB1 GLU 230 HG3 0.14 -0.13 0.08 -0.04 2.34 2.38 1d3pB1 GLY 231 H -0.01 0.14 -0.30 -0.55 8.43 7.72 1d3pB1 GLY 231 HA2 -0.04 0.00 0.25 -0.51 4.01 3.71 1d3pB1 GLY 231 HA3 -0.05 0.06 0.34 -0.51 4.01 3.85 1d3pB1 LYS 232 H -0.16 0.27 -0.09 -0.55 8.42 7.89 1d3pB1 LYS 232 HA -0.22 0.08 0.60 -0.75 4.32 4.01 1d3pB1 LYS 232 HB2 -1.37 -0.10 -0.06 -0.04 1.87 0.31 1d3pB1 LYS 232 HB3 -0.91 0.08 0.07 -0.04 1.79 0.99 1d3pB1 LYS 232 HG2 -0.24 0.00 0.12 -0.04 1.46 1.31 1d3pB1 LYS 232 HG3 -0.26 0.17 -0.51 -0.04 1.46 0.82 1d3pB1 LYS 232 HD2 -0.14 -0.01 -0.01 -0.04 1.69 1.49 1d3pB1 LYS 232 HD3 -0.54 -0.06 -0.03 -0.04 1.68 1.01 1d3pB1 LYS 232 HE2 -0.07 -0.03 0.03 -0.04 2.99 2.88 1d3pB1 LYS 232 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 1d3pB1 ARG 233 H -0.09 0.18 0.16 -0.55 8.46 8.16 1d3pB1 ARG 233 HA 0.10 0.18 0.91 -0.75 4.34 4.77 1d3pB1 ARG 233 HB2 0.03 0.06 0.00 -0.04 1.90 1.94 1d3pB1 ARG 233 HB3 0.03 0.01 0.10 -0.04 1.80 1.90 1d3pB1 ARG 233 HG2 -0.03 -0.07 -0.39 -0.04 1.67 1.14 1d3pB1 ARG 233 HG3 -0.02 0.03 -0.03 -0.04 1.67 1.60 1d3pB1 ARG 233 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 1d3pB1 ARG 233 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 1d3pB1 GLY 234 H 0.09 0.06 0.07 -0.55 8.43 8.10 1d3pB1 GLY 234 HA2 0.08 0.42 0.44 -0.51 4.01 4.45 1d3pB1 GLY 234 HA3 0.15 0.20 0.81 -0.51 4.01 4.65 1d3pB1 ASP 235 H 0.07 0.54 0.25 -0.55 8.40 8.71 1d3pB1 ASP 235 HA 0.10 0.07 0.49 -0.75 4.63 4.53 1d3pB1 ASP 235 HB2 0.05 0.09 -0.30 -0.04 2.71 2.51 1d3pB1 ASP 235 HB3 0.04 0.01 -0.11 -0.04 2.70 2.60 1d3pB1 ALA 236 H 0.07 0.08 0.09 -0.55 8.40 8.09 1d3pB1 ALA 236 HA 0.07 0.22 0.65 -0.75 4.34 4.53 1d3pB1 ALA 236 HB3 0.07 -0.01 -0.05 -0.04 1.41 1.38 1d3pB1 CYS 237 H 0.07 0.26 0.04 -0.55 8.50 8.32 1d3pB1 CYS 237 HA 0.06 0.09 0.38 -0.75 4.58 4.36 1d3pB1 CYS 237 HB2 0.05 0.03 -0.58 -0.04 2.97 2.42 1d3pB1 CYS 237 HB3 0.06 0.27 -0.23 -0.04 2.97 3.03 1d3pB1 GLU 238 H 0.07 0.18 0.05 -0.55 8.60 8.34 1d3pB1 GLU 238 HA 0.11 -0.01 0.40 -0.75 4.29 4.04 1d3pB1 GLU 238 HB2 0.05 0.02 0.13 -0.04 2.09 2.25 1d3pB1 GLU 238 HB3 0.05 0.03 0.11 -0.04 1.99 2.15 1d3pB1 GLU 238 HG2 0.06 0.06 -0.19 -0.04 2.34 2.24 1d3pB1 GLU 238 HG3 0.08 -0.02 0.06 -0.04 2.34 2.41 1d3pB1 GLY 239 H 0.14 0.14 0.19 -0.55 8.43 8.36 1d3pB1 GLY 239 HA2 0.13 0.18 0.25 -0.51 4.01 4.07 1d3pB1 GLY 239 HA3 0.12 0.17 0.69 -0.51 4.01 4.49 1d3pB1 ASP 240 H 0.12 0.51 -0.17 -0.55 8.40 8.32 1d3pB1 ASP 240 HA 0.13 0.09 0.74 -0.75 4.63 4.84 1d3pB1 ASP 240 HB2 0.09 0.08 0.11 -0.04 2.71 2.95 1d3pB1 ASP 240 HB3 0.09 -0.03 -0.02 -0.04 2.70 2.71 1d3pB1 SER 241 H 0.15 0.02 0.00 -0.55 8.46 8.09 1d3pB1 SER 241 HA 0.12 0.00 0.34 -0.75 4.49 4.20 1d3pB1 SER 241 HB2 0.38 0.17 0.04 -0.04 3.95 4.51 1d3pB1 SER 241 HB3 0.21 -0.05 -0.02 -0.04 3.93 4.04 1d3pB1 GLY 242 H 0.10 0.68 0.31 -0.55 8.43 8.98 1d3pB1 GLY 242 HA2 0.02 -0.16 0.45 -0.51 4.01 3.81 1d3pB1 GLY 242 HA3 0.03 0.24 0.71 -0.51 4.01 4.48 1d3pB1 GLY 243 H 0.12 0.27 -0.40 -0.55 8.43 7.88 1d3pB1 GLY 243 HA2 0.15 0.09 0.37 -0.51 4.01 4.11 1d3pB1 GLY 243 HA3 0.13 0.19 0.39 -0.51 4.01 4.22 1d3pB1 PRO 244 HA 0.20 0.23 0.82 -0.51 4.44 5.19 1d3pB1 PRO 244 HB2 0.12 -0.02 -0.10 -0.04 2.28 2.24 1d3pB1 PRO 244 HB3 0.14 0.03 0.02 -0.04 2.02 2.17 1d3pB1 PRO 244 HG2 0.21 -0.02 0.12 -0.04 2.03 2.30 1d3pB1 PRO 244 HG3 0.31 0.04 0.05 -0.04 2.03 2.40 1d3pB1 PRO 244 HD2 0.12 0.14 0.31 -0.04 3.68 4.22 1d3pB1 PRO 244 HD3 0.17 0.27 0.21 -0.04 3.65 4.26 1d3pB1 PHE 245 H 0.32 0.54 0.19 -0.55 8.34 8.84 1d3pB1 PHE 245 HA 0.07 0.35 0.84 -0.75 4.62 5.12 1d3pB1 PHE 245 HB2 -0.05 0.00 -0.18 -0.04 3.15 2.88 1d3pB1 PHE 245 HB3 0.08 -0.20 0.11 -0.04 3.06 3.01 1d3pB1 PHE 245 HD2 -0.15 -0.11 -0.23 -0.04 7.28 6.75 1d3pB1 PHE 245 HE2 -0.13 0.03 -0.24 -0.04 7.38 7.00 1d3pB1 PHE 245 HZ -0.07 0.09 -0.16 -0.04 7.32 7.15 1d3pB1 VAL 246 H -0.16 0.64 0.29 -0.55 8.24 8.45 1d3pB1 VAL 246 HA 0.10 0.18 1.48 -0.75 4.13 5.13 1d3pB1 VAL 246 HB 0.22 0.01 0.01 -0.04 2.12 2.32 1d3pB1 VAL 246 HG13 -0.11 -0.02 -0.25 -0.04 0.97 0.55 1d3pB1 VAL 246 HG23 0.15 0.03 -0.07 -0.04 0.95 1.01 1d3pB1 MET 247 H 0.17 0.60 0.43 -0.55 8.47 9.12 1d3pB1 MET 247 HA 0.04 0.20 0.87 -0.75 4.52 4.88 1d3pB1 MET 247 HB2 0.06 -0.08 0.02 -0.04 2.15 2.11 1d3pB1 MET 247 HB3 -0.02 0.05 -0.02 -0.04 2.03 2.00 1d3pB1 MET 247 HG2 -0.02 0.27 0.04 -0.04 2.63 2.88 1d3pB1 MET 247 HG3 -0.02 -0.10 -0.46 -0.04 2.56 1.93 1d3pB1 MET 247 HE3 0.10 0.08 -0.11 -0.04 2.10 2.13 1d3pB1 LYS 248 H -0.33 0.24 0.12 -0.55 8.42 7.90 1d3pB1 LYS 248 HA -0.73 0.22 0.91 -0.75 4.32 3.97 1d3pB1 LYS 248 HB2 -2.65 -0.00 -0.06 -0.04 1.87 -0.89 1d3pB1 LYS 248 HB3 -0.76 -0.01 0.09 -0.04 1.79 1.08 1d3pB1 LYS 248 HG2 -0.50 -0.01 -0.34 -0.04 1.46 0.57 1d3pB1 LYS 248 HG3 -0.84 0.05 -0.33 -0.04 1.46 0.29 1d3pB1 LYS 248 HD2 -0.97 0.00 -0.11 -0.04 1.69 0.57 1d3pB1 LYS 248 HD3 -0.43 -0.03 -0.08 -0.04 1.68 1.10 1d3pB1 LYS 248 HE2 -0.20 -0.05 -0.06 -0.04 2.99 2.64 1d3pB1 LYS 248 HE3 -0.27 0.15 -0.07 -0.04 2.99 2.76 1d3pB1 SER 249 H -0.08 0.65 0.23 -0.55 8.46 8.72 1d3pB1 SER 249 HA -0.12 0.16 0.47 -0.75 4.49 4.25 1d3pB1 SER 249 HB2 0.08 0.07 0.10 -0.04 3.95 4.16 1d3pB1 SER 249 HB3 0.14 -0.07 0.18 -0.04 3.93 4.14 1d3pB1 PRO 250 HA -0.26 0.17 0.60 -0.51 4.44 4.43 1d3pB1 PRO 250 HB2 -0.43 0.03 0.08 -0.04 2.28 1.92 1d3pB1 PRO 250 HB3 -0.33 0.08 0.11 -0.04 2.02 1.84 1d3pB1 PRO 250 HG2 -1.38 0.01 0.00 -0.04 2.03 0.62 1d3pB1 PRO 250 HG3 -0.48 0.09 0.08 -0.04 2.03 1.67 1d3pB1 PRO 250 HD2 -0.42 -0.01 0.23 -0.04 3.68 3.44 1d3pB1 PRO 250 HD3 -0.28 0.29 0.26 -0.04 3.65 3.88 1d3pB1 PHE 251 H -0.25 -0.02 -0.24 -0.55 8.34 7.27 1d3pB1 PHE 251 HA -0.04 0.22 0.67 -0.75 4.62 4.71 1d3pB1 PHE 251 HB2 -0.04 -0.08 0.02 -0.04 3.15 3.01 1d3pB1 PHE 251 HB3 -0.03 0.04 0.01 -0.04 3.06 3.03 1d3pB1 PHE 251 HD2 -0.06 -0.01 -0.00 -0.04 7.28 7.16 1d3pB1 PHE 251 HE2 -0.05 0.03 -0.03 -0.04 7.38 7.29 1d3pB1 PHE 251 HZ -0.03 0.06 -0.02 -0.04 7.32 7.28 1d3pB1 ASN 252 H 0.09 -0.05 -0.08 -0.55 8.53 7.94 1d3pB1 ASN 252 HA 0.05 0.32 0.90 -0.75 4.76 5.28 1d3pB1 ASN 252 HB2 0.07 0.06 0.12 -0.04 2.88 3.09 1d3pB1 ASN 252 HB3 0.10 0.01 -0.15 -0.04 2.79 2.71 1d3pB1 ASN 252 HD21 0.35 -0.01 -0.05 -0.04 7.03 7.27 1d3pB1 ASN 252 HD22 0.14 0.04 -0.04 -0.04 7.74 7.84 1d3pB1 ASN 253 H -0.05 0.18 -0.13 -0.55 8.53 7.98 1d3pB1 ASN 253 HA -0.15 0.22 0.32 -0.75 4.76 4.39 1d3pB1 ASN 253 HB2 -0.03 0.02 -0.65 -0.04 2.88 2.18 1d3pB1 ASN 253 HB3 -0.03 0.00 0.14 -0.04 2.79 2.86 1d3pB1 ASN 253 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.92 1d3pB1 ASN 253 HD22 -0.03 -0.00 0.04 -0.04 7.74 7.71 1d3pB1 ARG 254 H 0.00 -0.10 -0.31 -0.55 8.46 7.50 1d3pB1 ARG 254 HA -0.04 0.25 0.89 -0.75 4.34 4.69 1d3pB1 ARG 254 HB2 -0.05 -0.14 -0.03 -0.04 1.90 1.65 1d3pB1 ARG 254 HB3 -0.31 0.07 -0.02 -0.04 1.80 1.50 1d3pB1 ARG 254 HG2 -0.02 0.05 0.01 -0.04 1.67 1.67 1d3pB1 ARG 254 HG3 0.00 0.15 -0.12 -0.04 1.67 1.66 1d3pB1 ARG 254 HD2 0.01 -0.10 -0.05 -0.04 3.22 3.05 1d3pB1 ARG 254 HD3 -0.10 0.01 -0.02 -0.04 3.22 3.07 1d3pB1 TRP 255 H 0.10 0.20 0.19 -0.55 7.97 7.92 1d3pB1 TRP 255 HA -0.06 0.22 0.85 -0.75 4.62 4.88 1d3pB1 TRP 255 HB2 -0.39 -0.00 0.17 -0.04 3.23 2.98 1d3pB1 TRP 255 HB3 -0.44 0.00 -0.02 -0.04 3.23 2.73 1d3pB1 TRP 255 HD1 0.23 0.01 0.03 -0.04 7.22 7.45 1d3pB1 TRP 255 HE1 0.11 0.03 -0.03 -0.04 10.20 10.27 1d3pB1 TRP 255 HE3 0.00 -0.03 -0.30 -0.04 7.59 7.22 1d3pB1 TRP 255 HZ2 0.04 0.01 -0.05 -0.04 7.44 7.40 1d3pB1 TRP 255 HZ3 -0.01 0.02 -0.22 -0.04 7.13 6.88 1d3pB1 TRP 255 HH2 0.01 0.00 -0.08 -0.04 7.19 7.08 1d3pB1 TYR 256 H 0.18 0.75 0.40 -0.55 8.29 9.08 1d3pB1 TYR 256 HA -0.07 0.27 0.87 -0.75 4.56 4.87 1d3pB1 TYR 256 HB2 -0.02 0.01 0.05 -0.04 3.06 3.06 1d3pB1 TYR 256 HB3 -0.00 0.00 -0.20 -0.04 2.98 2.74 1d3pB1 TYR 256 HD2 -0.04 0.05 -0.44 -0.04 7.15 6.69 1d3pB1 TYR 256 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.71 1d3pB1 GLN 257 H 0.02 0.69 0.23 -0.55 8.47 8.86 1d3pB1 GLN 257 HA 0.07 0.13 0.81 -0.75 4.36 4.61 1d3pB1 GLN 257 HB2 -0.09 -0.00 0.03 -0.04 2.15 2.05 1d3pB1 GLN 257 HB3 0.04 0.01 0.16 -0.04 2.02 2.19 1d3pB1 GLN 257 HG2 0.15 -0.08 -0.22 -0.04 2.40 2.21 1d3pB1 GLN 257 HG3 0.14 0.01 0.07 -0.04 2.39 2.56 1d3pB1 GLN 257 HE21 0.14 0.03 -0.14 -0.04 6.97 6.96 1d3pB1 GLN 257 HE22 0.17 0.31 -0.01 -0.04 7.69 8.12 1d3pB1 MET 258 H 0.26 0.45 0.37 -0.55 8.47 9.00 1d3pB1 MET 258 HA 0.14 0.04 0.70 -0.75 4.52 4.65 1d3pB1 MET 258 HB2 0.37 0.07 -0.04 -0.04 2.15 2.51 1d3pB1 MET 258 HB3 -0.03 -0.06 0.01 -0.04 2.03 1.91 1d3pB1 MET 258 HG2 0.16 0.08 -0.06 -0.04 2.63 2.77 1d3pB1 MET 258 HG3 0.06 0.03 -0.14 -0.04 2.56 2.48 1d3pB1 MET 258 HE3 -0.09 -0.02 -0.10 -0.04 2.10 1.85 1d3pB1 GLY 259 H 0.35 0.38 0.22 -0.55 8.43 8.84 1d3pB1 GLY 259 HA2 0.22 0.36 0.92 -0.51 4.01 5.00 1d3pB1 GLY 259 HA3 0.15 -0.01 0.24 -0.51 4.01 3.88 1d3pB1 ILE 260 H 0.13 0.24 0.25 -0.55 8.25 8.33 1d3pB1 ILE 260 HA 0.20 0.38 0.82 -0.75 4.18 4.83 1d3pB1 ILE 260 HB 0.11 -0.13 0.11 -0.04 1.89 1.94 1d3pB1 ILE 260 HG12 0.15 0.12 -0.18 -0.04 1.49 1.54 1d3pB1 ILE 260 HG13 0.16 -0.11 -0.39 -0.04 1.21 0.82 1d3pB1 ILE 260 HG23 0.10 0.09 -0.26 -0.04 0.93 0.82 1d3pB1 ILE 260 HD13 0.14 0.02 -0.09 -0.04 0.88 0.90 1d3pB1 VAL 261 H 0.19 0.73 0.07 -0.55 8.24 8.68 1d3pB1 VAL 261 HA -0.37 0.05 0.41 -0.75 4.13 3.46 1d3pB1 VAL 261 HB 0.10 -0.19 0.16 -0.04 2.12 2.15 1d3pB1 VAL 261 HG13 -0.06 -0.00 -0.24 -0.04 0.97 0.62 1d3pB1 VAL 261 HG23 0.28 0.08 -0.17 -0.04 0.95 1.09 1d3pB1 SER 262 H -0.36 0.53 0.49 -0.55 8.46 8.57 1d3pB1 SER 262 HA 0.24 0.09 1.01 -0.75 4.49 5.08 1d3pB1 SER 262 HB2 0.06 -0.07 0.07 -0.04 3.95 3.97 1d3pB1 SER 262 HB3 -0.04 0.06 0.03 -0.04 3.93 3.94 1d3pB1 TRP 263 H -0.32 0.39 0.33 -0.55 7.97 7.82 1d3pB1 TRP 263 HA -0.10 0.12 0.58 -0.75 4.62 4.46 1d3pB1 TRP 263 HB2 -0.13 0.03 0.11 -0.04 3.23 3.20 1d3pB1 TRP 263 HB3 -0.22 0.09 -0.18 -0.04 3.23 2.89 1d3pB1 TRP 263 HD1 -0.07 -0.06 -0.15 -0.04 7.22 6.90 1d3pB1 TRP 263 HE1 -0.19 -0.01 -0.08 -0.04 10.20 9.88 1d3pB1 TRP 263 HE3 -0.05 0.07 -0.28 -0.04 7.59 7.29 1d3pB1 TRP 263 HZ2 -0.82 -0.01 -0.15 -0.04 7.44 6.43 1d3pB1 TRP 263 HZ3 -0.08 -0.02 -0.13 -0.04 7.13 6.86 1d3pB1 TRP 263 HH2 -0.50 -0.00 -0.10 -0.04 7.19 6.54 1d3pB1 GLY 264 H 0.29 0.36 0.24 -0.55 8.43 8.78 1d3pB1 GLY 264 HA2 -0.04 0.18 0.55 -0.51 4.01 4.18 1d3pB1 GLY 264 HA3 0.02 0.06 0.31 -0.51 4.01 3.90 1d3pB1 GLU 265 H 0.15 0.24 0.04 -0.55 8.60 8.48 1d3pB1 GLU 265 HA 0.19 0.12 0.88 -0.75 4.29 4.72 1d3pB1 GLU 265 HB2 0.17 0.03 0.20 -0.04 2.09 2.45 1d3pB1 GLU 265 HB3 0.14 0.01 0.09 -0.04 1.99 2.20 1d3pB1 GLU 265 HG2 0.23 0.03 -0.02 -0.04 2.34 2.54 1d3pB1 GLU 265 HG3 0.50 -0.09 -0.33 -0.04 2.34 2.38 1d3pB1 GLY 266 H 0.11 0.16 -0.01 -0.55 8.43 8.15 1d3pB1 GLY 266 HA2 0.06 0.04 0.28 -0.51 4.01 3.88 1d3pB1 GLY 266 HA3 0.05 0.13 0.56 -0.51 4.01 4.25 1d3pB1 CYS 267 H 0.03 0.21 0.08 -0.55 8.50 8.28 1d3pB1 CYS 267 HA 0.03 0.19 0.76 -0.75 4.58 4.81 1d3pB1 CYS 267 HB2 0.03 -0.15 -0.00 -0.04 2.97 2.81 1d3pB1 CYS 267 HB3 0.04 0.17 -0.13 -0.04 2.97 3.00 1d3pB1 ASP 268 H 0.01 0.19 -0.01 -0.55 8.40 8.04 1d3pB1 ASP 268 HA 0.01 0.12 0.20 -0.75 4.63 4.20 1d3pB1 ASP 268 HB2 0.03 -0.03 -0.30 -0.04 2.71 2.38 1d3pB1 ASP 268 HB3 0.02 0.11 0.04 -0.04 2.70 2.82 1d3pB1 ARG 269 H -0.02 0.05 -0.30 -0.55 8.46 7.64 1d3pB1 ARG 269 HA -0.01 0.09 0.61 -0.75 4.34 4.28 1d3pB1 ARG 269 HB2 -0.02 0.02 -0.03 -0.04 1.90 1.84 1d3pB1 ARG 269 HB3 -0.00 0.05 0.01 -0.04 1.80 1.83 1d3pB1 ARG 269 HG2 0.01 0.02 -0.17 -0.04 1.67 1.49 1d3pB1 ARG 269 HG3 0.02 0.05 -0.04 -0.04 1.67 1.66 1d3pB1 ARG 269 HD2 0.02 0.07 -0.02 -0.04 3.22 3.25 1d3pB1 ARG 269 HD3 0.02 -0.00 -0.00 -0.04 3.22 3.19 1d3pB1 ASP 270 H -0.02 0.09 0.16 -0.55 8.40 8.08 1d3pB1 ASP 270 HA -0.06 0.08 0.41 -0.75 4.63 4.31 1d3pB1 ASP 270 HB2 -0.01 -0.01 0.12 -0.04 2.71 2.77 1d3pB1 ASP 270 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.71 1d3pB1 GLY 271 H -0.13 0.12 0.20 -0.55 8.43 8.09 1d3pB1 GLY 271 HA2 -0.06 -0.05 0.38 -0.51 4.01 3.77 1d3pB1 GLY 271 HA3 -0.02 0.06 0.42 -0.51 4.01 3.96 1d3pB1 LYS 272 H -0.28 0.36 -0.37 -0.55 8.42 7.57 1d3pB1 LYS 272 HA -0.04 0.22 0.85 -0.75 4.32 4.60 1d3pB1 LYS 272 HB2 -0.08 0.01 -0.05 -0.04 1.87 1.70 1d3pB1 LYS 272 HB3 -0.00 -0.08 0.04 -0.04 1.79 1.71 1d3pB1 LYS 272 HG2 0.00 0.06 -0.28 -0.04 1.46 1.20 1d3pB1 LYS 272 HG3 0.02 -0.05 -0.04 -0.04 1.46 1.35 1d3pB1 LYS 272 HD2 0.11 -0.10 0.09 -0.04 1.69 1.75 1d3pB1 LYS 272 HD3 0.12 0.06 0.15 -0.04 1.68 1.97 1d3pB1 LYS 272 HE2 0.08 0.14 0.07 -0.04 2.99 3.24 1d3pB1 LYS 272 HE3 0.06 -0.10 0.01 -0.04 2.99 2.93 1d3pB1 TYR 273 H 0.10 0.22 0.13 -0.55 8.29 8.19 1d3pB1 TYR 273 HA -0.07 0.19 0.83 -0.75 4.56 4.76 1d3pB1 TYR 273 HB2 -0.30 -0.02 -0.11 -0.04 3.06 2.59 1d3pB1 TYR 273 HB3 -0.27 0.01 -0.11 -0.04 2.98 2.57 1d3pB1 TYR 273 HD2 -0.03 0.02 -0.36 -0.04 7.15 6.74 1d3pB1 TYR 273 HE2 0.01 0.06 -0.42 -0.04 6.85 6.46 1d3pB1 GLY 274 H 0.01 0.41 0.29 -0.55 8.43 8.58 1d3pB1 GLY 274 HA2 -0.20 0.10 0.72 -0.51 4.01 4.12 1d3pB1 GLY 274 HA3 -0.15 -0.03 0.38 -0.51 4.01 3.71 1d3pB1 PHE 275 H -0.51 0.68 0.46 -0.55 8.34 8.42 1d3pB1 PHE 275 HA -0.40 0.26 1.09 -0.75 4.62 4.81 1d3pB1 PHE 275 HB2 -1.87 0.15 0.22 -0.04 3.15 1.60 1d3pB1 PHE 275 HB3 -0.82 -0.05 0.01 -0.04 3.06 2.15 1d3pB1 PHE 275 HD2 -0.67 0.02 -0.10 -0.04 7.28 6.48 1d3pB1 PHE 275 HE2 -0.11 -0.02 -0.14 -0.04 7.38 7.08 1d3pB1 PHE 275 HZ -0.00 0.22 -0.13 -0.04 7.32 7.36 1d3pB1 TYR 276 H -0.32 0.70 0.42 -0.55 8.29 8.54 1d3pB1 TYR 276 HA -0.24 0.20 1.12 -0.75 4.56 4.89 1d3pB1 TYR 276 HB2 -1.93 0.02 -0.03 -0.04 3.06 1.08 1d3pB1 TYR 276 HB3 -0.68 -0.08 -0.06 -0.04 2.98 2.12 1d3pB1 TYR 276 HD2 -0.39 0.05 -0.42 -0.04 7.15 6.35 1d3pB1 TYR 276 HE2 -0.04 0.05 -0.22 -0.04 6.85 6.60 1d3pB1 THR 277 H 0.02 0.58 0.36 -0.55 8.28 8.69 1d3pB1 THR 277 HA 0.09 0.19 0.86 -0.75 4.39 4.78 1d3pB1 THR 277 HB 0.11 -0.08 0.16 -0.04 4.32 4.47 1d3pB1 THR 277 HG23 0.10 -0.01 -0.21 -0.04 1.22 1.06 1d3pB1 HIS 278 H 0.24 0.67 0.16 -0.55 8.41 8.94 1d3pB1 HIS 278 HA 0.34 0.17 0.56 -0.75 4.63 4.95 1d3pB1 HIS 278 HB2 0.19 0.06 -0.28 -0.04 3.26 3.19 1d3pB1 HIS 278 HB3 0.13 -0.11 0.19 -0.04 3.20 3.36 1d3pB1 HIS 278 HD2 0.18 0.14 -0.07 -0.04 6.97 7.17 1d3pB1 HIS 278 HE1 0.22 -0.03 -0.02 -0.04 7.75 7.88 1d3pB1 VAL 279 H 0.22 0.59 0.20 -0.55 8.24 8.70 1d3pB1 VAL 279 HA 0.21 0.01 0.21 -0.75 4.13 3.80 1d3pB1 VAL 279 HB 0.21 0.10 0.01 -0.04 2.12 2.40 1d3pB1 VAL 279 HG13 0.19 -0.00 -0.14 -0.04 0.97 0.97 1d3pB1 VAL 279 HG23 0.18 0.03 -0.26 -0.04 0.95 0.85 1d3pB1 PHE 280 H 0.47 0.18 -0.12 -0.55 8.34 8.32 1d3pB1 PHE 280 HA 0.13 0.11 0.34 -0.75 4.62 4.45 1d3pB1 PHE 280 HB2 0.12 0.03 0.00 -0.04 3.15 3.26 1d3pB1 PHE 280 HB3 0.29 0.01 0.05 -0.04 3.06 3.38 1d3pB1 PHE 280 HD2 0.06 0.12 -0.16 -0.04 7.28 7.27 1d3pB1 PHE 280 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.29 1d3pB1 PHE 280 HZ 0.00 -0.01 0.01 -0.04 7.32 7.27 1d3pB1 ARG 281 H 0.34 0.13 -0.24 -0.55 8.46 8.14 1d3pB1 ARG 281 HA -0.31 0.02 0.37 -0.75 4.34 3.67 1d3pB1 ARG 281 HB2 -0.51 -0.01 0.11 -0.04 1.90 1.45 1d3pB1 ARG 281 HB3 -0.06 0.04 -0.01 -0.04 1.80 1.73 1d3pB1 ARG 281 HG2 -0.11 -0.06 -0.04 -0.04 1.67 1.41 1d3pB1 ARG 281 HG3 -0.16 -0.02 0.11 -0.04 1.67 1.56 1d3pB1 ARG 281 HD2 -0.26 -0.04 0.02 -0.04 3.22 2.89 1d3pB1 ARG 281 HD3 -0.47 0.18 0.04 -0.04 3.22 2.93 1d3pB1 LEU 282 H 0.08 0.40 -0.68 -0.55 8.37 7.62 1d3pB1 LEU 282 HA 0.07 0.15 0.99 -0.75 4.35 4.81 1d3pB1 LEU 282 HB2 0.16 0.12 -0.01 -0.04 1.64 1.87 1d3pB1 LEU 282 HB3 0.22 -0.10 0.11 -0.04 1.64 1.83 1d3pB1 LEU 282 HG 0.04 0.00 -0.26 -0.04 1.64 1.38 1d3pB1 LEU 282 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 1d3pB1 LEU 282 HD23 -0.09 0.00 -0.02 -0.04 0.89 0.74 1d3pB1 LYS 283 H -0.09 0.61 -0.07 -0.55 8.42 8.31 1d3pB1 LYS 283 HA 0.08 0.04 0.39 -0.75 4.32 4.07 1d3pB1 LYS 283 HB2 -0.01 0.12 0.22 -0.04 1.87 2.17 1d3pB1 LYS 283 HB3 -0.10 -0.04 0.07 -0.04 1.79 1.68 1d3pB1 LYS 283 HG2 0.03 -0.09 0.01 -0.04 1.46 1.36 1d3pB1 LYS 283 HG3 0.10 0.01 0.04 -0.04 1.46 1.57 1d3pB1 LYS 283 HD2 0.28 0.30 0.05 -0.04 1.69 2.27 1d3pB1 LYS 283 HD3 0.17 -0.10 0.02 -0.04 1.68 1.73 1d3pB1 LYS 283 HE2 0.08 -0.07 -0.02 -0.04 2.99 2.94 1d3pB1 LYS 283 HE3 0.07 -0.04 -0.03 -0.04 2.99 2.95 1d3pB1 LYS 284 H -0.04 0.20 -0.22 -0.55 8.42 7.81 1d3pB1 LYS 284 HA -0.02 0.06 0.37 -0.75 4.32 3.98 1d3pB1 LYS 284 HB2 0.04 0.01 0.05 -0.04 1.87 1.93 1d3pB1 LYS 284 HB3 0.02 0.03 -0.04 -0.04 1.79 1.77 1d3pB1 LYS 284 HG2 -0.02 0.03 0.02 -0.04 1.46 1.44 1d3pB1 LYS 284 HG3 -0.05 -0.03 0.03 -0.04 1.46 1.37 1d3pB1 LYS 284 HD2 -0.13 -0.00 0.02 -0.04 1.69 1.53 1d3pB1 LYS 284 HD3 -0.08 0.05 0.02 -0.04 1.68 1.63 1d3pB1 LYS 284 HE2 -0.04 0.03 0.02 -0.04 2.99 2.96 1d3pB1 LYS 284 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1d3pB1 TRP 285 H 0.27 0.21 -0.22 -0.55 7.97 7.68 1d3pB1 TRP 285 HA -0.03 0.04 0.41 -0.75 4.62 4.29 1d3pB1 TRP 285 HB2 0.07 -0.03 0.09 -0.04 3.23 3.32 1d3pB1 TRP 285 HB3 0.10 0.18 0.10 -0.04 3.23 3.57 1d3pB1 TRP 285 HD1 -0.16 0.00 0.04 -0.04 7.22 7.07 1d3pB1 TRP 285 HE1 -0.06 0.06 -0.03 -0.04 10.20 10.13 1d3pB1 TRP 285 HE3 0.10 0.07 -0.17 -0.04 7.59 7.56 1d3pB1 TRP 285 HZ2 0.14 0.03 -0.46 -0.04 7.44 7.10 1d3pB1 TRP 285 HZ3 0.10 0.00 -0.23 -0.04 7.13 6.96 1d3pB1 TRP 285 HH2 0.15 0.07 -0.10 -0.04 7.19 7.27 1d3pB1 ILE 286 H 0.16 0.34 -0.24 -0.55 8.25 7.97 1d3pB1 ILE 286 HA -0.60 0.01 0.37 -0.75 4.18 3.20 1d3pB1 ILE 286 HB 0.01 0.12 0.18 -0.04 1.89 2.16 1d3pB1 ILE 286 HG12 0.16 -0.02 -0.05 -0.04 1.49 1.54 1d3pB1 ILE 286 HG13 0.48 -0.01 -0.04 -0.04 1.21 1.60 1d3pB1 ILE 286 HG23 -0.15 -0.01 -0.17 -0.04 0.93 0.56 1d3pB1 ILE 286 HD13 0.19 -0.01 -0.12 -0.04 0.88 0.89 1d3pB1 GLN 287 H -0.12 0.66 -0.01 -0.55 8.47 8.46 1d3pB1 GLN 287 HA -0.23 0.01 0.40 -0.75 4.36 3.79 1d3pB1 GLN 287 HB2 -0.09 0.08 0.15 -0.04 2.15 2.26 1d3pB1 GLN 287 HB3 -0.11 -0.01 -0.03 -0.04 2.02 1.83 1d3pB1 GLN 287 HG2 -0.08 -0.01 0.03 -0.04 2.40 2.30 1d3pB1 GLN 287 HG3 -0.08 -0.01 0.02 -0.04 2.39 2.27 1d3pB1 GLN 287 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 1d3pB1 GLN 287 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.64 1d3pB1 LYS 288 H -0.21 0.51 -0.26 -0.55 8.42 7.90 1d3pB1 LYS 288 HA -0.19 -0.01 0.37 -0.75 4.32 3.74 1d3pB1 LYS 288 HB2 -0.16 0.14 0.24 -0.04 1.87 2.05 1d3pB1 LYS 288 HB3 -0.27 0.01 0.07 -0.04 1.79 1.56 1d3pB1 LYS 288 HG2 -0.10 -0.02 0.03 -0.04 1.46 1.33 1d3pB1 LYS 288 HG3 -0.03 -0.05 -0.01 -0.04 1.46 1.33 1d3pB1 LYS 288 HD2 -0.16 0.01 -0.11 -0.04 1.69 1.39 1d3pB1 LYS 288 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.52 1d3pB1 LYS 288 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1d3pB1 LYS 288 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1d3pB1 VAL 289 H -0.66 0.58 -0.04 -0.55 8.24 7.58 1d3pB1 VAL 289 HA -0.20 -0.02 0.32 -0.75 4.13 3.48 1d3pB1 VAL 289 HB -0.94 0.10 0.11 -0.04 2.12 1.35 1d3pB1 VAL 289 HG13 -0.71 -0.01 -0.23 -0.04 0.97 -0.02 1d3pB1 VAL 289 HG23 -0.84 0.01 0.00 -0.04 0.95 0.08 1d3pB1 ILE 290 H -0.61 0.49 -0.19 -0.55 8.25 7.40 1d3pB1 ILE 290 HA -0.88 0.01 0.41 -0.75 4.18 2.97 1d3pB1 ILE 290 HB -0.51 0.06 0.13 -0.04 1.89 1.52 1d3pB1 ILE 290 HG12 -2.31 -0.04 -0.04 -0.04 1.49 -0.95 1d3pB1 ILE 290 HG13 -1.47 -0.04 -0.04 -0.04 1.21 -0.39 1d3pB1 ILE 290 HG23 -0.34 -0.01 -0.17 -0.04 0.93 0.37 1d3pB1 ILE 290 HD13 -0.53 -0.02 -0.10 -0.04 0.88 0.19 1d3pB1 ASP 291 H -0.28 0.69 -0.03 -0.55 8.40 8.24 1d3pB1 ASP 291 HA -0.12 -0.01 0.37 -0.75 4.63 4.11 1d3pB1 ASP 291 HB2 -0.18 0.10 0.16 -0.04 2.71 2.75 1d3pB1 ASP 291 HB3 -0.12 -0.08 -0.01 -0.04 2.70 2.44 1d3pB1 GLN 292 H -0.30 0.54 -0.12 -0.55 8.47 8.04 1d3pB1 GLN 292 HA -0.23 0.03 0.57 -0.75 4.36 3.97 1d3pB1 GLN 292 HB2 -0.80 0.02 0.04 -0.04 2.15 1.37 1d3pB1 GLN 292 HB3 -0.62 -0.09 -0.00 -0.04 2.02 1.27 1d3pB1 GLN 292 HG2 -0.24 0.00 0.02 -0.04 2.40 2.14 1d3pB1 GLN 292 HG3 -0.29 -0.08 -0.03 -0.04 2.39 1.95 1d3pB1 GLN 292 HE21 -0.10 -0.04 -0.02 -0.04 6.97 6.78 1d3pB1 GLN 292 HE22 -0.12 -0.03 -0.02 -0.04 7.69 7.48 1d3pB1 PHE 293 H -0.20 0.56 -0.14 -0.55 8.34 8.01 1d3pB1 PHE 293 HA 0.07 0.15 0.67 -0.75 4.62 4.76 1d3pB1 PHE 293 HB2 -0.01 0.13 0.07 -0.04 3.15 3.30 1d3pB1 PHE 293 HB3 0.19 -0.07 0.02 -0.04 3.06 3.17 1d3pB1 PHE 293 HD2 -0.17 0.06 0.02 -0.04 7.28 7.14 1d3pB1 PHE 293 HE2 0.03 -0.04 -0.04 -0.04 7.38 7.28 1d3pB1 PHE 293 HZ 0.13 -0.03 -0.04 -0.04 7.32 7.34