============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 2 1.040 5.002 48.629 9.681 -99.200 -91.000 TRP6 2 1.020 3.755 47.459 11.317 -99.200 -91.000 TYR 6 0.840 5.997 43.159 18.356 -99.200 -91.000 HIS 8 0.900 13.400 50.274 19.590 -99.200 -91.000 PHE 26 1.000 23.015 42.595 13.643 -99.200 -91.000 HIS 43 0.900 22.605 41.687 21.836 -99.200 -91.000 TRP 44 1.040 26.698 34.887 24.379 -99.200 -91.000 TRP6 44 1.020 27.462 32.654 24.376 -99.200 -91.000 PHE 53 1.000 28.755 35.851 11.669 -99.200 -91.000 TRP 59 1.040 25.195 46.628 15.788 -99.200 -91.000 TRP6 59 1.020 24.690 45.105 17.519 -99.200 -91.000 HIS 65 0.900 25.814 46.981 27.680 -99.200 -91.000 TRP 74 1.040 16.697 28.294 14.633 -99.200 -91.000 TRP6 74 1.020 16.044 26.207 15.539 -99.200 -91.000 HIS 85 0.900 26.328 30.268 28.641 -99.200 -91.000 PHE 86 1.000 22.422 32.025 25.966 -99.200 -91.000 TYR 91 0.840 13.003 31.915 16.665 -99.200 -91.000 TYR 94 0.840 12.128 37.433 9.626 -99.200 -91.000 TRP 101 1.040 2.854 31.796 7.295 -99.200 -91.000 TRP6 101 1.020 4.798 32.071 5.948 -99.200 -91.000 HIS 102 0.900 -0.544 30.316 10.663 -99.200 -91.000 HIS 104 0.900 10.602 27.720 11.498 -99.200 -91.000 PHE 106 1.000 4.795 27.486 19.298 -99.200 -91.000 PHE 108 1.000 15.644 29.315 19.977 -99.200 -91.000 HIS 112 0.900 18.247 24.142 20.301 -99.200 -91.000 PHE 114 1.000 11.480 24.227 30.414 -99.200 -91.000 TYR 125 0.840 6.838 33.078 20.931 -99.200 -91.000 TRP 131 1.040 1.673 35.438 16.285 -99.200 -91.000 TRP6 131 1.020 3.033 36.423 17.954 -99.200 -91.000 TYR 139 0.840 -7.599 32.922 16.782 -99.200 -91.000 PHE 146 1.000 1.050 34.244 23.314 -99.200 -91.000 PHE 159 1.000 9.238 28.087 28.691 -99.200 -91.000 TYR 179 0.840 4.590 42.152 8.080 -99.200 -91.000 TYR 180 0.840 0.297 42.439 12.941 -99.200 -91.000 PHE 182 1.000 -6.048 42.864 16.069 -99.200 -91.000 HIS 193 0.900 9.794 26.451 39.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p1bD1 ARG 43 HA 0.01 -0.07 0.24 -0.75 4.34 3.76 1p1bD1 ARG 43 HB2 -0.09 0.08 0.06 -0.04 1.90 1.91 1p1bD1 ARG 43 HB3 -0.18 -0.18 -0.08 -0.04 1.80 1.32 1p1bD1 ARG 43 HG2 -0.13 -0.05 -0.01 -0.04 1.67 1.44 1p1bD1 ARG 43 HG3 -0.04 0.03 0.04 -0.04 1.67 1.67 1p1bD1 ARG 43 HD2 -0.05 0.08 0.02 -0.04 3.22 3.23 1p1bD1 ARG 43 HD3 -0.10 -0.03 0.00 -0.04 3.22 3.05 1p1bD1 TRP 44 H 0.16 0.13 0.10 -0.55 7.97 7.82 1p1bD1 TRP 44 HA -0.01 0.17 0.42 -0.75 4.62 4.44 1p1bD1 TRP 44 HB2 -0.02 0.10 0.13 -0.04 3.23 3.40 1p1bD1 TRP 44 HB3 -0.01 0.01 0.14 -0.04 3.23 3.34 1p1bD1 TRP 44 HD1 0.01 0.00 0.07 -0.04 7.22 7.27 1p1bD1 TRP 44 HE1 0.00 -0.04 0.01 -0.04 10.20 10.12 1p1bD1 TRP 44 HE3 -0.04 0.04 -0.29 -0.04 7.59 7.25 1p1bD1 TRP 44 HZ2 -0.35 -0.06 -0.06 -0.04 7.44 6.93 1p1bD1 TRP 44 HZ3 -0.15 0.05 -0.26 -0.04 7.13 6.73 1p1bD1 TRP 44 HH2 -0.44 0.02 -0.12 -0.04 7.19 6.60 1p1bD1 GLU 45 H -0.68 0.03 -0.45 -0.55 8.60 6.96 1p1bD1 GLU 45 HA -0.49 0.27 0.77 -0.75 4.29 4.08 1p1bD1 GLU 45 HB2 -0.43 -0.06 0.09 -0.04 2.09 1.65 1p1bD1 GLU 45 HB3 -1.49 0.07 -0.03 -0.04 1.99 0.49 1p1bD1 GLU 45 HG2 -0.45 0.04 -0.16 -0.04 2.34 1.73 1p1bD1 GLU 45 HG3 -0.43 -0.00 -0.06 -0.04 2.34 1.81 1p1bD1 THR 46 H -0.19 0.55 -0.34 -0.55 8.28 7.75 1p1bD1 THR 46 HA -0.31 -0.06 0.32 -0.75 4.39 3.60 1p1bD1 THR 46 HB -0.13 0.10 0.08 -0.04 4.32 4.32 1p1bD1 THR 46 HG23 -0.42 -0.01 -0.14 -0.04 1.22 0.61 1p1bD1 PRO 47 HA -0.01 0.10 0.36 -0.51 4.44 4.38 1p1bD1 PRO 47 HB2 0.06 0.03 -0.07 -0.04 2.28 2.26 1p1bD1 PRO 47 HB3 0.05 0.07 0.04 -0.04 2.02 2.14 1p1bD1 PRO 47 HG2 0.06 0.11 0.03 -0.04 2.03 2.19 1p1bD1 PRO 47 HG3 0.03 0.06 0.03 -0.04 2.03 2.10 1p1bD1 PRO 47 HD2 -0.04 0.15 -0.20 -0.04 3.68 3.55 1p1bD1 PRO 47 HD3 -0.05 0.15 0.03 -0.04 3.65 3.73 1p1bD1 TYR 48 H 0.01 0.20 -0.46 -0.55 8.29 7.50 1p1bD1 TYR 48 HA -0.04 0.09 0.45 -0.75 4.56 4.31 1p1bD1 TYR 48 HB2 -0.10 0.02 -0.00 -0.04 3.06 2.94 1p1bD1 TYR 48 HB3 -0.21 0.10 0.06 -0.04 2.98 2.89 1p1bD1 TYR 48 HD2 -0.09 0.01 -0.11 -0.04 7.15 6.92 1p1bD1 TYR 48 HE2 -0.01 -0.02 -0.22 -0.04 6.85 6.55 1p1bD1 MET 49 H -0.14 0.63 -0.04 -0.55 8.47 8.37 1p1bD1 MET 49 HA -0.23 -0.02 0.36 -0.75 4.52 3.86 1p1bD1 MET 49 HB2 -0.25 0.16 0.11 -0.04 2.15 2.14 1p1bD1 MET 49 HB3 -0.14 -0.04 -0.23 -0.04 2.03 1.58 1p1bD1 MET 49 HG2 -0.18 -0.00 -0.10 -0.04 2.63 2.31 1p1bD1 MET 49 HG3 -0.14 -0.18 -0.02 -0.04 2.56 2.17 1p1bD1 MET 49 HE3 -0.11 -0.02 -0.01 -0.04 2.10 1.92 1p1bD1 HIS 50 H -0.12 0.47 -0.45 -0.55 8.41 7.77 1p1bD1 HIS 50 HA -0.05 0.04 0.46 -0.75 4.63 4.32 1p1bD1 HIS 50 HB2 -0.02 0.14 0.08 -0.04 3.26 3.42 1p1bD1 HIS 50 HB3 -0.02 0.01 -0.04 -0.04 3.20 3.11 1p1bD1 HIS 50 HD2 0.00 -0.02 -0.10 -0.04 6.97 6.82 1p1bD1 HIS 50 HE1 -0.00 0.05 -0.02 -0.04 7.75 7.73 1p1bD1 SER 51 H -0.03 0.33 -0.20 -0.55 8.46 8.01 1p1bD1 SER 51 HA -0.00 0.08 0.40 -0.75 4.49 4.21 1p1bD1 SER 51 HB2 0.02 0.00 0.05 -0.04 3.95 3.99 1p1bD1 SER 51 HB3 -0.03 0.05 0.19 -0.04 3.93 4.10 1p1bD1 LEU 52 H -0.27 0.46 -0.19 -0.55 8.37 7.82 1p1bD1 LEU 52 HA -0.13 0.07 0.37 -0.75 4.35 3.91 1p1bD1 LEU 52 HB2 -0.22 0.07 0.02 -0.04 1.64 1.47 1p1bD1 LEU 52 HB3 -0.15 -0.04 -0.08 -0.04 1.64 1.33 1p1bD1 LEU 52 HG -0.90 0.17 0.01 -0.04 1.64 0.88 1p1bD1 LEU 52 HD13 -0.40 -0.05 -0.12 -0.04 0.93 0.33 1p1bD1 LEU 52 HD23 -0.23 -0.01 -0.03 -0.04 0.89 0.58 1p1bD1 ALA 53 H -0.06 0.32 -0.38 -0.55 8.40 7.73 1p1bD1 ALA 53 HA -0.01 -0.01 0.29 -0.75 4.34 3.86 1p1bD1 ALA 53 HB3 0.02 0.00 0.05 -0.04 1.41 1.45 1p1bD1 ALA 54 H -0.02 0.69 -0.13 -0.55 8.40 8.40 1p1bD1 ALA 54 HA -0.03 0.08 0.27 -0.75 4.34 3.91 1p1bD1 ALA 54 HB3 -0.02 0.01 0.03 -0.04 1.41 1.40 1p1bD1 ALA 55 H -0.03 0.43 -0.40 -0.55 8.40 7.86 1p1bD1 ALA 55 HA -0.02 0.04 0.38 -0.75 4.34 3.99 1p1bD1 ALA 55 HB3 -0.03 0.01 0.03 -0.04 1.41 1.39 1p1bD1 ALA 56 H -0.02 0.49 -0.17 -0.55 8.40 8.15 1p1bD1 ALA 56 HA 0.01 0.08 0.40 -0.75 4.34 4.07 1p1bD1 ALA 56 HB3 0.01 -0.02 -0.10 -0.04 1.41 1.25 1p1bD1 ALA 57 H -0.03 0.39 -0.50 -0.55 8.40 7.72 1p1bD1 ALA 57 HA -0.04 0.13 0.64 -0.75 4.34 4.32 1p1bD1 ALA 57 HB3 -0.06 -0.01 -0.02 -0.04 1.41 1.27 1p1bD1 SER 58 H -0.02 0.29 -0.48 -0.55 8.46 7.71 1p1bD1 SER 58 HA -0.02 0.01 0.34 -0.75 4.49 4.06 1p1bD1 SER 58 HB2 -0.01 -0.11 0.13 -0.04 3.95 3.91 1p1bD1 SER 58 HB3 -0.02 0.03 0.17 -0.04 3.93 4.07 1p1bD1 ARG 59 H -0.02 0.04 -0.88 -0.55 8.46 7.04 1p1bD1 ARG 59 HA -0.02 0.15 0.86 -0.75 4.34 4.57 1p1bD1 ARG 59 HB2 -0.01 0.07 -0.08 -0.04 1.90 1.83 1p1bD1 ARG 59 HB3 -0.01 -0.04 0.09 -0.04 1.80 1.79 1p1bD1 ARG 59 HG2 -0.01 -0.21 -0.40 -0.04 1.67 1.01 1p1bD1 ARG 59 HG3 0.00 0.16 0.06 -0.04 1.67 1.85 1p1bD1 ARG 59 HD2 -0.00 -0.08 -0.16 -0.04 3.22 2.94 1p1bD1 ARG 59 HD3 0.00 0.13 0.01 -0.04 3.22 3.33 1p1bD1 GLY 60 H -0.04 0.40 -0.14 -0.55 8.43 8.10 1p1bD1 GLY 60 HA2 -0.07 0.01 0.15 -0.51 4.01 3.59 1p1bD1 GLY 60 HA3 -0.05 0.10 0.34 -0.51 4.01 3.90 1p1bD1 GLY 61 H -0.04 0.18 0.21 -0.55 8.43 8.23 1p1bD1 GLY 61 HA2 -0.04 0.01 0.40 -0.51 4.01 3.88 1p1bD1 GLY 61 HA3 -0.05 0.13 0.54 -0.51 4.01 4.12 1p1bD1 ARG 62 H -0.08 0.18 0.29 -0.55 8.46 8.30 1p1bD1 ARG 62 HA 0.04 0.10 0.97 -0.75 4.34 4.70 1p1bD1 ARG 62 HB2 -0.24 -0.02 0.17 -0.04 1.90 1.77 1p1bD1 ARG 62 HB3 -0.33 0.05 0.32 -0.04 1.80 1.80 1p1bD1 ARG 62 HG2 -0.52 -0.02 -0.13 -0.04 1.67 0.96 1p1bD1 ARG 62 HG3 -0.06 -0.04 0.02 -0.04 1.67 1.55 1p1bD1 ARG 62 HD2 -1.19 -0.04 -0.03 -0.04 3.22 1.92 1p1bD1 ARG 62 HD3 -0.06 -0.06 -0.00 -0.04 3.22 3.06 1p1bD1 VAL 63 H 0.17 0.71 0.37 -0.55 8.24 8.94 1p1bD1 VAL 63 HA 0.11 0.25 1.10 -0.75 4.13 4.84 1p1bD1 VAL 63 HB 0.01 0.00 0.08 -0.04 2.12 2.17 1p1bD1 VAL 63 HG13 0.03 -0.03 -0.39 -0.04 0.97 0.54 1p1bD1 VAL 63 HG23 -0.02 0.04 -0.27 -0.04 0.95 0.66 1p1bD1 LEU 64 H -0.03 0.71 0.38 -0.55 8.37 8.89 1p1bD1 LEU 64 HA 0.07 0.32 1.03 -0.75 4.35 5.02 1p1bD1 LEU 64 HB2 -1.81 0.03 0.02 -0.04 1.64 -0.16 1p1bD1 LEU 64 HB3 -0.54 -0.00 0.22 -0.04 1.64 1.28 1p1bD1 LEU 64 HG -0.16 -0.06 -0.36 -0.04 1.64 1.02 1p1bD1 LEU 64 HD13 -0.15 0.02 -0.10 -0.04 0.93 0.66 1p1bD1 LEU 64 HD23 -0.24 -0.02 -0.11 -0.04 0.89 0.48 1p1bD1 GLU 65 H 0.14 0.86 0.44 -0.55 8.60 9.49 1p1bD1 GLU 65 HA 0.03 0.20 1.06 -0.75 4.29 4.82 1p1bD1 GLU 65 HB2 0.27 0.04 -0.13 -0.04 2.09 2.23 1p1bD1 GLU 65 HB3 0.17 0.00 0.04 -0.04 1.99 2.16 1p1bD1 GLU 65 HG2 0.05 -0.02 -0.38 -0.04 2.34 1.95 1p1bD1 GLU 65 HG3 0.05 0.03 -0.05 -0.04 2.34 2.33 1p1bD1 VAL 66 H -0.08 0.65 0.35 -0.55 8.24 8.61 1p1bD1 VAL 66 HA -0.08 0.01 0.95 -0.75 4.13 4.26 1p1bD1 VAL 66 HB -0.43 -0.01 0.27 -0.04 2.12 1.91 1p1bD1 VAL 66 HG13 -0.36 -0.04 -0.07 -0.04 0.97 0.46 1p1bD1 VAL 66 HG23 -0.83 0.02 -0.07 -0.04 0.95 0.03 1p1bD1 GLY 67 H 0.02 0.71 0.29 -0.55 8.43 8.91 1p1bD1 GLY 67 HA2 0.01 -0.16 0.55 -0.51 4.01 3.91 1p1bD1 GLY 67 HA3 -0.04 0.11 0.68 -0.51 4.01 4.25 1p1bD1 PHE 68 H 0.10 0.01 0.17 -0.55 8.34 8.06 1p1bD1 PHE 68 HA -0.20 0.18 0.53 -0.75 4.62 4.38 1p1bD1 PHE 68 HB2 -0.15 0.06 -0.04 -0.04 3.15 2.98 1p1bD1 PHE 68 HB3 -0.15 -0.08 0.06 -0.04 3.06 2.84 1p1bD1 PHE 68 HD2 -0.33 0.02 -0.08 -0.04 7.28 6.85 1p1bD1 PHE 68 HE2 -1.22 0.05 -0.19 -0.04 7.38 5.98 1p1bD1 PHE 68 HZ -1.76 0.09 -0.13 -0.04 7.32 5.47 1p1bD1 GLY 69 H -0.09 -0.03 0.08 -0.55 8.43 7.85 1p1bD1 GLY 69 HA2 -0.20 0.03 0.34 -0.51 4.01 3.66 1p1bD1 GLY 69 HA3 -0.27 0.03 0.37 -0.51 4.01 3.64 1p1bD1 MET 70 H -0.29 0.09 0.21 -0.55 8.47 7.93 1p1bD1 MET 70 HA -0.31 0.25 0.80 -0.75 4.52 4.51 1p1bD1 MET 70 HB2 -0.18 -0.08 0.11 -0.04 2.15 1.96 1p1bD1 MET 70 HB3 -0.16 0.10 0.17 -0.04 2.03 2.10 1p1bD1 MET 70 HG2 -0.12 -0.10 -0.04 -0.04 2.63 2.33 1p1bD1 MET 70 HG3 -0.09 0.05 0.01 -0.04 2.56 2.49 1p1bD1 MET 70 HE3 -0.06 0.02 0.01 -0.04 2.10 2.03 1p1bD1 ALA 71 H -0.80 0.46 -0.16 -0.55 8.40 7.35 1p1bD1 ALA 71 HA -0.84 -0.00 0.28 -0.75 4.34 3.02 1p1bD1 ALA 71 HB3 -0.99 0.10 -0.09 -0.04 1.41 0.38 1p1bD1 ILE 72 H -0.25 -0.02 -0.34 -0.55 8.25 7.08 1p1bD1 ILE 72 HA -0.04 0.21 0.37 -0.75 4.18 3.96 1p1bD1 ILE 72 HB -0.15 -0.11 0.04 -0.04 1.89 1.63 1p1bD1 ILE 72 HG12 -0.17 -0.10 -0.09 -0.04 1.49 1.10 1p1bD1 ILE 72 HG13 -0.14 -0.04 -0.02 -0.04 1.21 0.96 1p1bD1 ILE 72 HG23 -0.18 0.02 -0.11 -0.04 0.93 0.62 1p1bD1 ILE 72 HD13 -0.09 0.04 -0.02 -0.04 0.88 0.77 1p1bD1 ALA 73 H -0.12 0.02 -0.09 -0.55 8.40 7.66 1p1bD1 ALA 73 HA 0.07 0.20 0.37 -0.75 4.34 4.23 1p1bD1 ALA 73 HB3 -0.05 0.01 0.02 -0.04 1.41 1.35 1p1bD1 ALA 74 H -0.11 -0.01 -0.21 -0.55 8.40 7.53 1p1bD1 ALA 74 HA 0.33 0.11 0.28 -0.75 4.34 4.30 1p1bD1 ALA 74 HB3 -0.17 0.02 -0.00 -0.04 1.41 1.22 1p1bD1 SER 75 H 0.10 0.29 -0.64 -0.55 8.46 7.66 1p1bD1 SER 75 HA 0.54 0.11 0.51 -0.75 4.49 4.90 1p1bD1 SER 75 HB2 0.16 0.12 0.07 -0.04 3.95 4.25 1p1bD1 SER 75 HB3 0.21 -0.02 -0.04 -0.04 3.93 4.05 1p1bD1 ARG 76 H 0.12 0.21 -0.23 -0.55 8.46 8.00 1p1bD1 ARG 76 HA -0.07 0.09 0.42 -0.75 4.34 4.03 1p1bD1 ARG 76 HB2 -0.24 -0.02 0.07 -0.04 1.90 1.67 1p1bD1 ARG 76 HB3 0.07 0.05 0.14 -0.04 1.80 2.02 1p1bD1 ARG 76 HG2 -0.06 -0.03 0.04 -0.04 1.67 1.58 1p1bD1 ARG 76 HG3 -0.05 0.05 -0.40 -0.04 1.67 1.22 1p1bD1 ARG 76 HD2 -0.17 0.05 0.05 -0.04 3.22 3.10 1p1bD1 ARG 76 HD3 -0.48 -0.07 -0.01 -0.04 3.22 2.63 1p1bD1 VAL 77 H 0.09 0.44 -0.20 -0.55 8.24 8.02 1p1bD1 VAL 77 HA -0.04 0.08 0.17 -0.75 4.13 3.59 1p1bD1 VAL 77 HB 0.07 0.03 0.01 -0.04 2.12 2.19 1p1bD1 VAL 77 HG13 -0.46 0.01 -0.30 -0.04 0.97 0.18 1p1bD1 VAL 77 HG23 0.01 0.04 -0.11 -0.04 0.95 0.86 1p1bD1 GLN 78 H 0.22 0.30 -0.41 -0.55 8.47 8.03 1p1bD1 GLN 78 HA 0.15 0.03 0.27 -0.75 4.36 4.05 1p1bD1 GLN 78 HB2 0.31 0.06 0.12 -0.04 2.15 2.60 1p1bD1 GLN 78 HB3 0.14 -0.04 0.01 -0.04 2.02 2.09 1p1bD1 GLN 78 HG2 0.68 0.03 0.03 -0.04 2.40 3.10 1p1bD1 GLN 78 HG3 0.02 -0.08 0.02 -0.04 2.39 2.31 1p1bD1 GLN 78 HE21 0.26 0.35 -0.03 -0.04 6.97 7.51 1p1bD1 GLN 78 HE22 0.58 -0.10 -0.05 -0.04 7.69 8.08 1p1bD1 GLN 79 H 0.06 0.25 -0.87 -0.55 8.47 7.37 1p1bD1 GLN 79 HA 0.10 0.17 0.89 -0.75 4.36 4.76 1p1bD1 GLN 79 HB2 0.02 -0.09 0.16 -0.04 2.15 2.20 1p1bD1 GLN 79 HB3 0.04 -0.03 0.02 -0.04 2.02 2.01 1p1bD1 GLN 79 HG2 -0.01 0.11 0.19 -0.04 2.40 2.64 1p1bD1 GLN 79 HG3 -0.03 -0.03 0.10 -0.04 2.39 2.39 1p1bD1 GLN 79 HE21 -0.01 -0.08 -0.01 -0.04 6.97 6.82 1p1bD1 GLN 79 HE22 0.00 0.04 0.02 -0.04 7.69 7.72 1p1bD1 ALA 80 H -0.02 0.38 -0.46 -0.55 8.40 7.75 1p1bD1 ALA 80 HA -0.03 0.10 0.69 -0.75 4.34 4.35 1p1bD1 ALA 80 HB3 -0.07 0.03 -0.04 -0.04 1.41 1.30 1p1bD1 PRO 81 HA -0.06 0.11 0.42 -0.51 4.44 4.40 1p1bD1 PRO 81 HB2 -0.04 0.00 0.19 -0.04 2.28 2.39 1p1bD1 PRO 81 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.09 1p1bD1 PRO 81 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 1p1bD1 PRO 81 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 1p1bD1 PRO 81 HD2 -0.05 0.15 0.08 -0.04 3.68 3.82 1p1bD1 PRO 81 HD3 -0.03 0.12 0.17 -0.04 3.65 3.87 1p1bD1 ILE 82 H -0.47 1.06 0.00 -0.55 8.25 8.29 1p1bD1 ILE 82 HA -0.14 -0.08 0.51 -0.75 4.18 3.71 1p1bD1 ILE 82 HB -0.29 0.15 -0.06 -0.04 1.89 1.66 1p1bD1 ILE 82 HG12 -0.14 -0.04 -0.17 -0.04 1.49 1.09 1p1bD1 ILE 82 HG13 -0.08 0.07 -0.17 -0.04 1.21 1.00 1p1bD1 ILE 82 HG23 -0.24 -0.03 -0.41 -0.04 0.93 0.22 1p1bD1 ILE 82 HD13 -0.09 -0.02 -0.11 -0.04 0.88 0.62 1p1bD1 LYS 83 H -0.05 0.68 0.26 -0.55 8.42 8.75 1p1bD1 LYS 83 HA 0.04 0.13 0.83 -0.75 4.32 4.56 1p1bD1 LYS 83 HB2 -0.01 -0.17 0.21 -0.04 1.87 1.86 1p1bD1 LYS 83 HB3 0.02 -0.08 -0.06 -0.04 1.79 1.64 1p1bD1 LYS 83 HG2 0.04 0.01 0.03 -0.04 1.46 1.50 1p1bD1 LYS 83 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 1p1bD1 LYS 83 HD2 0.02 0.01 -0.08 -0.04 1.69 1.59 1p1bD1 LYS 83 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1p1bD1 LYS 83 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 1p1bD1 LYS 83 HE3 -0.03 -0.08 0.05 -0.04 2.99 2.89 1p1bD1 GLU 84 H 0.09 0.37 0.25 -0.55 8.60 8.77 1p1bD1 GLU 84 HA 0.23 0.32 0.87 -0.75 4.29 4.96 1p1bD1 GLU 84 HB2 0.30 -0.11 0.08 -0.04 2.09 2.31 1p1bD1 GLU 84 HB3 0.57 0.02 -0.03 -0.04 1.99 2.51 1p1bD1 GLU 84 HG2 0.21 0.06 -0.07 -0.04 2.34 2.50 1p1bD1 GLU 84 HG3 0.15 -0.08 -0.30 -0.04 2.34 2.07 1p1bD1 HIS 85 H 0.37 0.95 0.27 -0.55 8.41 9.46 1p1bD1 HIS 85 HA 0.29 0.23 1.04 -0.75 4.63 5.43 1p1bD1 HIS 85 HB2 0.20 0.07 -0.16 -0.04 3.26 3.34 1p1bD1 HIS 85 HB3 0.24 -0.06 0.18 -0.04 3.20 3.51 1p1bD1 HIS 85 HD2 0.22 0.23 -0.15 -0.04 6.97 7.22 1p1bD1 HIS 85 HE1 0.33 -0.04 0.05 -0.04 7.75 8.05 1p1bD1 TRP 86 H 0.70 0.67 0.24 -0.55 7.97 9.03 1p1bD1 TRP 86 HA 0.14 0.13 0.84 -0.75 4.62 4.97 1p1bD1 TRP 86 HB2 0.30 -0.00 0.14 -0.04 3.23 3.63 1p1bD1 TRP 86 HB3 0.20 -0.02 -0.01 -0.04 3.23 3.36 1p1bD1 TRP 86 HD1 0.23 -0.12 -0.35 -0.04 7.22 6.93 1p1bD1 TRP 86 HE1 0.14 -0.00 -0.09 -0.04 10.20 10.20 1p1bD1 TRP 86 HE3 0.32 -0.06 -0.09 -0.04 7.59 7.72 1p1bD1 TRP 86 HZ2 0.22 -0.00 -0.04 -0.04 7.44 7.58 1p1bD1 TRP 86 HZ3 0.10 0.01 -0.06 -0.04 7.13 7.14 1p1bD1 TRP 86 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.11 1p1bD1 ILE 87 H 0.09 0.34 0.11 -0.55 8.25 8.24 1p1bD1 ILE 87 HA 0.10 0.40 1.21 -0.75 4.18 5.13 1p1bD1 ILE 87 HB -0.01 0.02 -0.05 -0.04 1.89 1.80 1p1bD1 ILE 87 HG12 -0.17 -0.04 -0.15 -0.04 1.49 1.08 1p1bD1 ILE 87 HG13 -0.05 -0.08 -0.35 -0.04 1.21 0.69 1p1bD1 ILE 87 HG23 -0.20 0.01 -0.23 -0.04 0.93 0.48 1p1bD1 ILE 87 HD13 0.09 -0.01 -0.37 -0.04 0.88 0.55 1p1bD1 ILE 88 H 0.06 0.54 0.38 -0.55 8.25 8.68 1p1bD1 ILE 88 HA 0.11 0.33 0.87 -0.75 4.18 4.73 1p1bD1 ILE 88 HB 0.04 -0.18 0.19 -0.04 1.89 1.90 1p1bD1 ILE 88 HG12 0.13 0.09 -0.10 -0.04 1.49 1.57 1p1bD1 ILE 88 HG13 0.11 0.06 -0.08 -0.04 1.21 1.26 1p1bD1 ILE 88 HG23 0.09 -0.01 -0.20 -0.04 0.93 0.77 1p1bD1 ILE 88 HD13 0.08 -0.02 -0.08 -0.04 0.88 0.82 1p1bD1 GLU 89 H 0.11 0.74 0.36 -0.55 8.60 9.27 1p1bD1 GLU 89 HA 0.08 -0.07 0.81 -0.75 4.29 4.35 1p1bD1 GLU 89 HB2 0.13 0.03 -0.15 -0.04 2.09 2.06 1p1bD1 GLU 89 HB3 0.42 0.12 -0.02 -0.04 1.99 2.47 1p1bD1 GLU 89 HG2 0.17 0.05 -0.22 -0.04 2.34 2.29 1p1bD1 GLU 89 HG3 0.16 0.02 -0.22 -0.04 2.34 2.26 1p1bD1 CYS 90 H 0.03 0.01 0.23 -0.55 8.50 8.22 1p1bD1 CYS 90 HA -0.07 0.07 0.90 -0.75 4.58 4.73 1p1bD1 CYS 90 HB2 -0.05 0.01 -0.07 -0.04 2.97 2.81 1p1bD1 CYS 90 HB3 -0.03 0.08 -0.24 -0.04 2.97 2.74 1p1bD1 ASN 91 H 0.02 -0.02 0.13 -0.55 8.53 8.12 1p1bD1 ASN 91 HA -0.00 0.17 0.59 -0.75 4.76 4.76 1p1bD1 ASN 91 HB2 -0.00 0.10 0.17 -0.04 2.88 3.11 1p1bD1 ASN 91 HB3 0.03 -0.07 0.19 -0.04 2.79 2.90 1p1bD1 ASN 91 HD21 0.01 0.09 0.08 -0.04 7.03 7.16 1p1bD1 ASN 91 HD22 -0.00 0.09 0.11 -0.04 7.74 7.90 1p1bD1 ASP 92 H 0.01 0.22 0.24 -0.55 8.40 8.32 1p1bD1 ASP 92 HA 0.06 0.15 0.36 -0.75 4.63 4.45 1p1bD1 ASP 92 HB2 0.02 -0.01 0.07 -0.04 2.71 2.75 1p1bD1 ASP 92 HB3 0.02 0.09 0.06 -0.04 2.70 2.83 1p1bD1 GLY 93 H 0.03 0.06 -0.07 -0.55 8.43 7.90 1p1bD1 GLY 93 HA2 0.04 0.18 0.48 -0.51 4.01 4.20 1p1bD1 GLY 93 HA3 0.03 0.08 0.30 -0.51 4.01 3.90 1p1bD1 VAL 94 H 0.05 0.00 -0.20 -0.55 8.24 7.55 1p1bD1 VAL 94 HA 0.06 0.18 0.49 -0.75 4.13 4.11 1p1bD1 VAL 94 HB 0.07 -0.04 0.10 -0.04 2.12 2.21 1p1bD1 VAL 94 HG13 0.14 -0.00 0.04 -0.04 0.97 1.10 1p1bD1 VAL 94 HG23 0.00 0.00 0.05 -0.04 0.95 0.97 1p1bD1 PHE 95 H 0.18 0.55 -0.22 -0.55 8.34 8.30 1p1bD1 PHE 95 HA -0.08 0.02 0.38 -0.75 4.62 4.19 1p1bD1 PHE 95 HB2 -0.03 0.03 -0.08 -0.04 3.15 3.03 1p1bD1 PHE 95 HB3 -0.03 0.07 -0.02 -0.04 3.06 3.04 1p1bD1 PHE 95 HD2 -0.05 -0.02 -0.14 -0.04 7.28 7.03 1p1bD1 PHE 95 HE2 -0.06 0.02 -0.23 -0.04 7.38 7.06 1p1bD1 PHE 95 HZ -0.06 0.14 -0.17 -0.04 7.32 7.18 1p1bD1 GLN 96 H 0.07 0.30 -0.42 -0.55 8.47 7.88 1p1bD1 GLN 96 HA -0.05 0.10 0.56 -0.75 4.36 4.22 1p1bD1 GLN 96 HB2 0.06 0.03 0.10 -0.04 2.15 2.30 1p1bD1 GLN 96 HB3 0.03 0.10 0.13 -0.04 2.02 2.24 1p1bD1 GLN 96 HG2 0.01 0.00 -0.21 -0.04 2.40 2.16 1p1bD1 GLN 96 HG3 0.00 -0.00 0.04 -0.04 2.39 2.39 1p1bD1 GLN 96 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.92 1p1bD1 GLN 96 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 1p1bD1 ARG 97 H -0.00 0.23 -0.19 -0.55 8.46 7.95 1p1bD1 ARG 97 HA 0.04 0.06 0.40 -0.75 4.34 4.08 1p1bD1 ARG 97 HB2 0.08 0.05 0.25 -0.04 1.90 2.23 1p1bD1 ARG 97 HB3 0.17 0.01 -0.04 -0.04 1.80 1.90 1p1bD1 ARG 97 HG2 0.05 0.01 0.04 -0.04 1.67 1.73 1p1bD1 ARG 97 HG3 0.04 0.05 0.06 -0.04 1.67 1.78 1p1bD1 ARG 97 HD2 0.06 0.03 -0.01 -0.04 3.22 3.25 1p1bD1 ARG 97 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 1p1bD1 LEU 98 H -0.22 0.46 -0.21 -0.55 8.37 7.85 1p1bD1 LEU 98 HA -1.01 0.02 0.33 -0.75 4.35 2.94 1p1bD1 LEU 98 HB2 -1.00 -0.09 0.03 -0.04 1.64 0.53 1p1bD1 LEU 98 HB3 -0.68 0.05 0.14 -0.04 1.64 1.11 1p1bD1 LEU 98 HG -0.61 0.08 -0.31 -0.04 1.64 0.76 1p1bD1 LEU 98 HD13 -0.77 -0.02 -0.06 -0.04 0.93 0.05 1p1bD1 LEU 98 HD23 -0.36 -0.02 -0.08 -0.04 0.89 0.39 1p1bD1 GLN 99 H -0.48 0.51 -0.20 -0.55 8.47 7.76 1p1bD1 GLN 99 HA -0.29 0.02 0.34 -0.75 4.36 3.68 1p1bD1 GLN 99 HB2 -0.21 0.04 0.24 -0.04 2.15 2.17 1p1bD1 GLN 99 HB3 -0.12 -0.00 -0.03 -0.04 2.02 1.82 1p1bD1 GLN 99 HG2 -0.19 0.01 0.06 -0.04 2.40 2.24 1p1bD1 GLN 99 HG3 -0.78 0.04 0.09 -0.04 2.39 1.69 1p1bD1 GLN 99 HE21 0.16 -0.04 -0.01 -0.04 6.97 7.05 1p1bD1 GLN 99 HE22 0.17 0.03 0.00 -0.04 7.69 7.85 1p1bD1 ASN 100 H -0.07 0.42 -0.32 -0.55 8.53 8.02 1p1bD1 ASN 100 HA -0.03 0.07 0.52 -0.75 4.76 4.56 1p1bD1 ASN 100 HB2 0.04 0.07 0.12 -0.04 2.88 3.07 1p1bD1 ASN 100 HB3 0.03 -0.02 -0.02 -0.04 2.79 2.73 1p1bD1 ASN 100 HD21 -0.01 -0.12 -0.01 -0.04 7.03 6.85 1p1bD1 ASN 100 HD22 -0.03 0.74 0.15 -0.04 7.74 8.56 1p1bD1 TRP 101 H 0.17 0.51 -0.04 -0.55 7.97 8.07 1p1bD1 TRP 101 HA -0.00 0.01 0.37 -0.75 4.62 4.25 1p1bD1 TRP 101 HB2 0.09 0.00 0.09 -0.04 3.23 3.37 1p1bD1 TRP 101 HB3 -0.17 0.07 0.18 -0.04 3.23 3.27 1p1bD1 TRP 101 HD1 0.11 -0.01 -0.04 -0.04 7.22 7.24 1p1bD1 TRP 101 HE1 0.11 0.01 -0.08 -0.04 10.20 10.20 1p1bD1 TRP 101 HE3 -0.25 0.06 -0.12 -0.04 7.59 7.25 1p1bD1 TRP 101 HZ2 0.17 0.03 -0.32 -0.04 7.44 7.28 1p1bD1 TRP 101 HZ3 -0.13 0.01 -0.08 -0.04 7.13 6.90 1p1bD1 TRP 101 HH2 0.28 0.12 -0.10 -0.04 7.19 7.45 1p1bD1 ALA 102 H 0.11 0.69 -0.13 -0.55 8.40 8.52 1p1bD1 ALA 102 HA -0.27 -0.02 0.36 -0.75 4.34 3.66 1p1bD1 ALA 102 HB3 -0.06 0.04 0.04 -0.04 1.41 1.39 1p1bD1 LEU 103 H -0.09 0.30 -0.51 -0.55 8.37 7.53 1p1bD1 LEU 103 HA -0.10 0.05 0.45 -0.75 4.35 3.99 1p1bD1 LEU 103 HB2 -0.06 0.19 0.17 -0.04 1.64 1.89 1p1bD1 LEU 103 HB3 -0.07 -0.06 0.08 -0.04 1.64 1.56 1p1bD1 LEU 103 HG -0.05 -0.07 0.07 -0.04 1.64 1.55 1p1bD1 LEU 103 HD13 -0.06 -0.01 0.02 -0.04 0.93 0.83 1p1bD1 LEU 103 HD23 -0.05 0.06 0.07 -0.04 0.89 0.93 1p1bD1 LYS 104 H -0.27 0.48 -0.38 -0.55 8.42 7.70 1p1bD1 LYS 104 HA -0.14 0.19 0.94 -0.75 4.32 4.55 1p1bD1 LYS 104 HB2 -0.12 -0.07 0.14 -0.04 1.87 1.77 1p1bD1 LYS 104 HB3 -0.10 -0.04 -0.09 -0.04 1.79 1.52 1p1bD1 LYS 104 HG2 -0.26 0.34 0.12 -0.04 1.46 1.62 1p1bD1 LYS 104 HG3 -0.27 -0.05 -0.12 -0.04 1.46 0.99 1p1bD1 LYS 104 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.53 1p1bD1 LYS 104 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1p1bD1 LYS 104 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.96 1p1bD1 LYS 104 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 1p1bD1 GLN 105 H -0.37 0.25 -0.05 -0.55 8.47 7.76 1p1bD1 GLN 105 HA -0.37 0.10 0.55 -0.75 4.36 3.88 1p1bD1 GLN 105 HB2 -0.37 0.09 0.11 -0.04 2.15 1.93 1p1bD1 GLN 105 HB3 -0.30 -0.02 0.05 -0.04 2.02 1.70 1p1bD1 GLN 105 HG2 -1.45 0.04 -0.08 -0.04 2.40 0.87 1p1bD1 GLN 105 HG3 -1.76 -0.05 -0.04 -0.04 2.39 0.50 1p1bD1 GLN 105 HE21 -0.76 -0.05 -0.13 -0.04 6.97 5.98 1p1bD1 GLN 105 HE22 -1.33 0.43 -0.06 -0.04 7.69 6.69 1p1bD1 PRO 106 HA -0.22 0.08 0.46 -0.51 4.44 4.25 1p1bD1 PRO 106 HB2 -0.50 0.03 0.08 -0.04 2.28 1.86 1p1bD1 PRO 106 HB3 -0.19 -0.03 0.11 -0.04 2.02 1.86 1p1bD1 PRO 106 HG2 -0.07 0.24 0.07 -0.04 2.03 2.22 1p1bD1 PRO 106 HG3 -0.07 -0.01 0.05 -0.04 2.03 1.96 1p1bD1 PRO 106 HD2 -0.12 0.05 0.20 -0.04 3.68 3.77 1p1bD1 PRO 106 HD3 -0.15 0.13 0.22 -0.04 3.65 3.80 1p1bD1 HIS 107 H -0.06 0.09 -0.39 -0.55 8.41 7.50 1p1bD1 HIS 107 HA 0.00 0.14 0.86 -0.75 4.63 4.88 1p1bD1 HIS 107 HB2 0.05 -0.11 -0.08 -0.04 3.26 3.08 1p1bD1 HIS 107 HB3 0.05 0.16 -0.27 -0.04 3.20 3.10 1p1bD1 HIS 107 HD2 0.01 -0.00 0.09 -0.04 6.97 7.02 1p1bD1 HIS 107 HE1 -0.01 -0.05 0.02 -0.04 7.75 7.68 1p1bD1 LYS 108 H 0.08 0.16 0.09 -0.55 8.42 8.19 1p1bD1 LYS 108 HA 0.02 0.01 0.35 -0.75 4.32 3.94 1p1bD1 LYS 108 HB2 0.05 -0.00 0.13 -0.04 1.87 2.01 1p1bD1 LYS 108 HB3 0.11 0.08 0.19 -0.04 1.79 2.13 1p1bD1 LYS 108 HG2 0.13 -0.08 -0.10 -0.04 1.46 1.36 1p1bD1 LYS 108 HG3 0.04 0.11 -0.49 -0.04 1.46 1.07 1p1bD1 LYS 108 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1p1bD1 LYS 108 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.64 1p1bD1 LYS 108 HE2 -0.06 0.00 -0.16 -0.04 2.99 2.73 1p1bD1 LYS 108 HE3 -0.04 -0.00 -0.04 -0.04 2.99 2.87 1p1bD1 VAL 109 H -0.01 0.16 0.22 -0.55 8.24 8.05 1p1bD1 VAL 109 HA 0.16 0.23 0.98 -0.75 4.13 4.74 1p1bD1 VAL 109 HB -0.05 -0.01 0.22 -0.04 2.12 2.24 1p1bD1 VAL 109 HG13 0.08 -0.02 -0.06 -0.04 0.97 0.93 1p1bD1 VAL 109 HG23 -0.05 0.02 0.06 -0.04 0.95 0.93 1p1bD1 VAL 110 H 0.01 0.71 0.26 -0.55 8.24 8.67 1p1bD1 VAL 110 HA -0.21 0.22 0.91 -0.75 4.13 4.29 1p1bD1 VAL 110 HB -1.01 -0.10 0.10 -0.04 2.12 1.07 1p1bD1 VAL 110 HG13 -0.94 -0.00 -0.11 -0.04 0.97 -0.12 1p1bD1 VAL 110 HG23 -0.35 0.02 -0.28 -0.04 0.95 0.31 1p1bD1 PRO 111 HA -0.02 0.15 0.61 -0.51 4.44 4.66 1p1bD1 PRO 111 HB2 -0.08 -0.02 -0.00 -0.04 2.28 2.13 1p1bD1 PRO 111 HB3 -0.37 -0.05 0.00 -0.04 2.02 1.56 1p1bD1 PRO 111 HG2 -0.18 0.04 0.02 -0.04 2.03 1.88 1p1bD1 PRO 111 HG3 -0.17 0.03 -0.07 -0.04 2.03 1.78 1p1bD1 PRO 111 HD2 -0.10 0.09 0.17 -0.04 3.68 3.79 1p1bD1 PRO 111 HD3 -0.11 0.35 -0.18 -0.04 3.65 3.68 1p1bD1 LEU 112 H 0.16 0.51 0.29 -0.55 8.37 8.78 1p1bD1 LEU 112 HA 0.06 0.17 0.87 -0.75 4.35 4.69 1p1bD1 LEU 112 HB2 0.12 -0.03 0.00 -0.04 1.64 1.69 1p1bD1 LEU 112 HB3 0.08 -0.06 -0.07 -0.04 1.64 1.55 1p1bD1 LEU 112 HG 0.04 0.02 -0.09 -0.04 1.64 1.57 1p1bD1 LEU 112 HD13 -0.19 0.16 -0.39 -0.04 0.93 0.46 1p1bD1 LEU 112 HD23 0.33 -0.01 -0.16 -0.04 0.89 1.00 1p1bD1 LYS 113 H -0.14 0.20 0.08 -0.55 8.42 8.00 1p1bD1 LYS 113 HA -0.49 0.22 0.73 -0.75 4.32 4.03 1p1bD1 LYS 113 HB2 -2.68 -0.01 0.06 -0.04 1.87 -0.81 1p1bD1 LYS 113 HB3 -0.61 0.03 0.14 -0.04 1.79 1.31 1p1bD1 LYS 113 HG2 -0.40 -0.01 -0.08 -0.04 1.46 0.93 1p1bD1 LYS 113 HG3 -0.40 0.05 -0.29 -0.04 1.46 0.77 1p1bD1 LYS 113 HD2 -0.53 -0.03 -0.13 -0.04 1.69 0.96 1p1bD1 LYS 113 HD3 -1.19 0.01 -0.06 -0.04 1.68 0.39 1p1bD1 LYS 113 HE2 -0.22 0.02 -0.04 -0.04 2.99 2.71 1p1bD1 LYS 113 HE3 -0.16 -0.04 -0.06 -0.04 2.99 2.69 1p1bD1 GLY 114 H -0.17 0.69 0.49 -0.55 8.43 8.90 1p1bD1 GLY 114 HA2 -0.11 -0.01 0.36 -0.51 4.01 3.73 1p1bD1 GLY 114 HA3 -0.09 0.25 0.86 -0.51 4.01 4.52 1p1bD1 LEU 115 H -0.08 0.19 0.17 -0.55 8.37 8.10 1p1bD1 LEU 115 HA -0.07 0.08 0.64 -0.75 4.35 4.25 1p1bD1 LEU 115 HB2 -0.17 -0.00 0.15 -0.04 1.64 1.58 1p1bD1 LEU 115 HB3 -0.31 -0.06 0.10 -0.04 1.64 1.33 1p1bD1 LEU 115 HG -0.10 0.03 0.08 -0.04 1.64 1.61 1p1bD1 LEU 115 HD13 -0.14 0.03 0.03 -0.04 0.93 0.80 1p1bD1 LEU 115 HD23 -0.09 0.00 0.02 -0.04 0.89 0.78 1p1bD1 TRP 116 H 0.05 0.18 0.14 -0.55 7.97 7.79 1p1bD1 TRP 116 HA -0.05 0.10 0.32 -0.75 4.62 4.23 1p1bD1 TRP 116 HB2 -0.11 0.11 0.06 -0.04 3.23 3.26 1p1bD1 TRP 116 HB3 -0.17 -0.00 0.10 -0.04 3.23 3.12 1p1bD1 TRP 116 HD1 -0.10 -0.01 0.02 -0.04 7.22 7.09 1p1bD1 TRP 116 HE1 0.11 -0.01 -0.04 -0.04 10.20 10.23 1p1bD1 TRP 116 HE3 0.02 0.02 -0.52 -0.04 7.59 7.07 1p1bD1 TRP 116 HZ2 -0.02 -0.02 -0.10 -0.04 7.44 7.25 1p1bD1 TRP 116 HZ3 0.43 0.15 -0.14 -0.04 7.13 7.53 1p1bD1 TRP 116 HH2 0.12 0.08 -0.36 -0.04 7.19 6.99 1p1bD1 GLU 117 H -0.75 -0.07 -0.47 -0.55 8.60 6.76 1p1bD1 GLU 117 HA -0.59 0.14 0.29 -0.75 4.29 3.38 1p1bD1 GLU 117 HB2 -0.47 -0.11 0.00 -0.04 2.09 1.47 1p1bD1 GLU 117 HB3 -0.35 0.11 -0.05 -0.04 1.99 1.66 1p1bD1 GLU 117 HG2 -0.56 0.05 -0.01 -0.04 2.34 1.78 1p1bD1 GLU 117 HG3 -1.82 0.06 -0.04 -0.04 2.34 0.50 1p1bD1 GLU 118 H -0.12 0.21 -0.29 -0.55 8.60 7.85 1p1bD1 GLU 118 HA -0.01 0.24 0.80 -0.75 4.29 4.56 1p1bD1 GLU 118 HB2 -0.03 0.08 -0.04 -0.04 2.09 2.06 1p1bD1 GLU 118 HB3 -0.06 -0.00 0.01 -0.04 1.99 1.90 1p1bD1 GLU 118 HG2 -0.10 0.07 0.21 -0.04 2.34 2.48 1p1bD1 GLU 118 HG3 -0.06 0.03 0.11 -0.04 2.34 2.38 1p1bD1 VAL 119 H 0.01 0.45 0.02 -0.55 8.24 8.17 1p1bD1 VAL 119 HA 0.04 0.13 0.41 -0.75 4.13 3.95 1p1bD1 VAL 119 HB 0.08 -0.13 -0.12 -0.04 2.12 1.91 1p1bD1 VAL 119 HG13 0.10 0.02 -0.25 -0.04 0.97 0.79 1p1bD1 VAL 119 HG23 -0.00 0.00 -0.30 -0.04 0.95 0.61 1p1bD1 ALA 120 H 0.09 0.23 -0.04 -0.55 8.40 8.13 1p1bD1 ALA 120 HA 0.03 0.01 0.29 -0.75 4.34 3.92 1p1bD1 ALA 120 HB3 -0.39 0.00 0.03 -0.04 1.41 1.01 1p1bD1 PRO 121 HA 0.24 0.08 0.35 -0.51 4.44 4.60 1p1bD1 PRO 121 HB2 0.09 0.04 -0.07 -0.04 2.28 2.31 1p1bD1 PRO 121 HB3 0.16 -0.03 0.07 -0.04 2.02 2.18 1p1bD1 PRO 121 HG2 0.10 0.06 0.08 -0.04 2.03 2.23 1p1bD1 PRO 121 HG3 0.32 -0.04 0.00 -0.04 2.03 2.28 1p1bD1 PRO 121 HD2 0.06 0.17 -1.21 -0.04 3.68 2.66 1p1bD1 PRO 121 HD3 0.05 0.12 -0.29 -0.04 3.65 3.48 1p1bD1 THR 122 H 0.08 0.48 -0.65 -0.55 8.28 7.64 1p1bD1 THR 122 HA 0.06 0.09 0.69 -0.75 4.39 4.49 1p1bD1 THR 122 HB 0.05 -0.10 0.09 -0.04 4.32 4.33 1p1bD1 THR 122 HG23 0.04 0.00 0.00 -0.04 1.22 1.23 1p1bD1 LEU 123 H 0.11 0.49 -0.10 -0.55 8.37 8.32 1p1bD1 LEU 123 HA 0.12 0.06 0.58 -0.75 4.35 4.36 1p1bD1 LEU 123 HB2 0.17 0.08 0.13 -0.04 1.64 1.98 1p1bD1 LEU 123 HB3 0.25 0.07 -0.07 -0.04 1.64 1.85 1p1bD1 LEU 123 HG 0.53 0.01 -0.05 -0.04 1.64 2.09 1p1bD1 LEU 123 HD13 0.43 0.00 -0.16 -0.04 0.93 1.16 1p1bD1 LEU 123 HD23 0.22 -0.04 -0.13 -0.04 0.89 0.90 1p1bD1 PRO 124 HA 0.01 0.06 0.57 -0.51 4.44 4.56 1p1bD1 PRO 124 HB2 -0.04 0.11 -0.03 -0.04 2.28 2.28 1p1bD1 PRO 124 HB3 -0.05 -0.02 0.06 -0.04 2.02 1.96 1p1bD1 PRO 124 HG2 -0.69 0.06 0.05 -0.04 2.03 1.41 1p1bD1 PRO 124 HG3 -0.38 -0.01 0.06 -0.04 2.03 1.67 1p1bD1 PRO 124 HD2 -0.44 0.03 0.18 -0.04 3.68 3.41 1p1bD1 PRO 124 HD3 -0.13 0.16 0.23 -0.04 3.65 3.87 1p1bD1 ASP 125 H 0.02 0.02 0.10 -0.55 8.40 7.99 1p1bD1 ASP 125 HA 0.05 0.07 0.21 -0.75 4.63 4.20 1p1bD1 ASP 125 HB2 0.01 -0.09 0.08 -0.04 2.71 2.68 1p1bD1 ASP 125 HB3 0.01 0.07 0.01 -0.04 2.70 2.75 1p1bD1 GLY 126 H 0.02 1.19 0.41 -0.55 8.43 9.50 1p1bD1 GLY 126 HA2 -0.01 0.03 -0.51 -0.51 4.01 3.01 1p1bD1 GLY 126 HA3 -0.03 -0.07 0.18 -0.51 4.01 3.58 1p1bD1 HIS 127 H 0.03 0.18 -0.16 -0.55 8.41 7.92 1p1bD1 HIS 127 HA -0.35 0.12 0.77 -0.75 4.63 4.42 1p1bD1 HIS 127 HB2 -0.31 0.34 -0.04 -0.04 3.26 3.21 1p1bD1 HIS 127 HB3 -1.07 -0.08 -0.00 -0.04 3.20 2.00 1p1bD1 HIS 127 HD2 -2.28 -0.06 -0.07 -0.04 6.97 4.51 1p1bD1 HIS 127 HE1 -0.08 -0.05 0.02 -0.04 7.75 7.59 1p1bD1 PHE 128 H 0.02 0.57 0.12 -0.55 8.34 8.50 1p1bD1 PHE 128 HA -0.22 0.18 1.18 -0.75 4.62 5.01 1p1bD1 PHE 128 HB2 -0.05 0.01 -0.06 -0.04 3.15 3.00 1p1bD1 PHE 128 HB3 -0.09 0.06 0.11 -0.04 3.06 3.10 1p1bD1 PHE 128 HD2 -0.16 0.08 -0.19 -0.04 7.28 6.97 1p1bD1 PHE 128 HE2 -0.56 -0.00 -0.12 -0.04 7.38 6.66 1p1bD1 PHE 128 HZ -0.40 -0.03 -0.09 -0.04 7.32 6.76 1p1bD1 ASP 129 H 0.02 0.64 0.44 -0.55 8.40 8.95 1p1bD1 ASP 129 HA -0.01 0.05 0.67 -0.75 4.63 4.59 1p1bD1 ASP 129 HB2 -0.01 0.23 0.15 -0.04 2.71 3.03 1p1bD1 ASP 129 HB3 -0.02 0.01 0.02 -0.04 2.70 2.67 1p1bD1 GLY 130 H 0.10 0.23 0.23 -0.55 8.43 8.45 1p1bD1 GLY 130 HA2 0.04 0.32 0.84 -0.51 4.01 4.70 1p1bD1 GLY 130 HA3 0.03 0.30 0.48 -0.51 4.01 4.31 1p1bD1 ILE 131 H 0.05 0.64 0.51 -0.55 8.25 8.90 1p1bD1 ILE 131 HA -0.01 0.27 1.12 -0.75 4.18 4.80 1p1bD1 ILE 131 HB 0.11 -0.05 0.09 -0.04 1.89 2.00 1p1bD1 ILE 131 HG12 -0.14 0.02 -0.06 -0.04 1.49 1.27 1p1bD1 ILE 131 HG13 0.05 0.01 -0.50 -0.04 1.21 0.72 1p1bD1 ILE 131 HG23 0.18 -0.04 -0.16 -0.04 0.93 0.87 1p1bD1 ILE 131 HD13 0.05 -0.01 -0.16 -0.04 0.88 0.72 1p1bD1 LEU 132 H 0.01 0.69 0.40 -0.55 8.37 8.93 1p1bD1 LEU 132 HA 0.06 0.35 1.08 -0.75 4.35 5.09 1p1bD1 LEU 132 HB2 0.03 0.09 -0.11 -0.04 1.64 1.61 1p1bD1 LEU 132 HB3 0.05 -0.01 0.16 -0.04 1.64 1.79 1p1bD1 LEU 132 HG 0.01 -0.11 -0.15 -0.04 1.64 1.35 1p1bD1 LEU 132 HD13 -0.02 -0.00 -0.22 -0.04 0.93 0.65 1p1bD1 LEU 132 HD23 0.00 0.03 -0.24 -0.04 0.89 0.64 1p1bD1 TYR 133 H 0.14 0.61 0.32 -0.55 8.29 8.81 1p1bD1 TYR 133 HA -0.22 0.19 1.10 -0.75 4.56 4.87 1p1bD1 TYR 133 HB2 -0.32 0.07 -0.08 -0.04 3.06 2.69 1p1bD1 TYR 133 HB3 -0.06 -0.03 0.23 -0.04 2.98 3.08 1p1bD1 TYR 133 HD2 -0.27 0.11 0.02 -0.04 7.15 6.96 1p1bD1 TYR 133 HE2 -0.26 0.00 0.00 -0.04 6.85 6.56 1p1bD1 ASP 134 H 0.04 0.37 0.07 -0.55 8.40 8.32 1p1bD1 ASP 134 HA -0.16 0.08 0.75 -0.75 4.63 4.55 1p1bD1 ASP 134 HB2 -0.06 0.01 0.06 -0.04 2.71 2.68 1p1bD1 ASP 134 HB3 -0.01 0.06 0.23 -0.04 2.70 2.93 1p1bD1 THR 135 H -0.55 0.43 0.21 -0.55 8.28 7.82 1p1bD1 THR 135 HA -0.42 0.05 0.47 -0.75 4.39 3.74 1p1bD1 THR 135 HB -1.39 -0.01 0.04 -0.04 4.32 2.92 1p1bD1 THR 135 HG23 -0.61 0.07 0.13 -0.04 1.22 0.77 1p1bD1 TYR 136 H 0.15 0.17 0.12 -0.55 8.29 8.18 1p1bD1 TYR 136 HA -0.28 0.13 0.83 -0.75 4.56 4.48 1p1bD1 TYR 136 HB2 -0.04 -0.06 0.20 -0.04 3.06 3.12 1p1bD1 TYR 136 HB3 -0.10 0.07 0.09 -0.04 2.98 3.00 1p1bD1 TYR 136 HD2 -0.14 0.05 -0.24 -0.04 7.15 6.79 1p1bD1 TYR 136 HE2 -0.14 -0.00 -0.04 -0.04 6.85 6.62 1p1bD1 PRO 137 HA -0.43 -0.03 0.41 -0.51 4.44 3.88 1p1bD1 PRO 137 HB2 -0.48 0.11 -0.09 -0.04 2.28 1.78 1p1bD1 PRO 137 HB3 -0.40 0.04 0.11 -0.04 2.02 1.73 1p1bD1 PRO 137 HG2 -1.80 0.06 0.04 -0.04 2.03 0.28 1p1bD1 PRO 137 HG3 -1.40 0.07 0.11 -0.04 2.03 0.77 1p1bD1 PRO 137 HD2 -0.67 0.09 0.24 -0.04 3.68 3.30 1p1bD1 PRO 137 HD3 -0.54 0.12 0.01 -0.04 3.65 3.20 1p1bD1 LEU 138 H -0.46 0.00 0.14 -0.55 8.37 7.50 1p1bD1 LEU 138 HA -0.02 0.22 0.78 -0.75 4.35 4.57 1p1bD1 LEU 138 HB2 -0.04 -0.02 0.06 -0.04 1.64 1.60 1p1bD1 LEU 138 HB3 -0.05 0.04 0.08 -0.04 1.64 1.68 1p1bD1 LEU 138 HG -0.77 -0.11 0.16 -0.04 1.64 0.89 1p1bD1 LEU 138 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 1p1bD1 LEU 138 HD23 -0.03 0.03 0.00 -0.04 0.89 0.85 1p1bD1 SER 139 H 0.04 0.01 0.09 -0.55 8.46 8.05 1p1bD1 SER 139 HA 0.11 0.30 0.80 -0.75 4.49 4.95 1p1bD1 SER 139 HB2 0.05 0.10 0.11 -0.04 3.95 4.17 1p1bD1 SER 139 HB3 0.06 0.06 0.04 -0.04 3.93 4.05 1p1bD1 GLU 140 H -0.01 0.25 0.17 -0.55 8.60 8.46 1p1bD1 GLU 140 HA 0.02 0.16 0.73 -0.75 4.29 4.44 1p1bD1 GLU 140 HB2 -0.33 0.06 0.11 -0.04 2.09 1.88 1p1bD1 GLU 140 HB3 -0.68 0.09 0.09 -0.04 1.99 1.44 1p1bD1 GLU 140 HG2 -0.14 -0.02 0.13 -0.04 2.34 2.26 1p1bD1 GLU 140 HG3 -0.09 -0.00 0.02 -0.04 2.34 2.22 1p1bD1 GLU 141 H 0.06 0.09 -0.11 -0.55 8.60 8.09 1p1bD1 GLU 141 HA 0.07 0.24 0.70 -0.75 4.29 4.54 1p1bD1 GLU 141 HB2 0.06 0.09 0.20 -0.04 2.09 2.39 1p1bD1 GLU 141 HB3 0.03 0.06 0.07 -0.04 1.99 2.11 1p1bD1 GLU 141 HG2 0.03 -0.03 0.05 -0.04 2.34 2.35 1p1bD1 GLU 141 HG3 0.06 -0.07 -0.08 -0.04 2.34 2.21 1p1bD1 THR 142 H 0.20 -0.44 -0.70 -0.55 8.28 6.79 1p1bD1 THR 142 HA 0.16 0.19 0.46 -0.75 4.39 4.45 1p1bD1 THR 142 HB 0.12 -0.06 -0.38 -0.04 4.32 3.96 1p1bD1 THR 142 HG23 0.08 0.04 -0.09 -0.04 1.22 1.21 1p1bD1 TRP 143 H 0.32 -0.29 -0.20 -0.55 7.97 7.24 1p1bD1 TRP 143 HA -0.13 0.08 0.40 -0.75 4.62 4.22 1p1bD1 TRP 143 HB2 -0.21 0.13 0.27 -0.04 3.23 3.38 1p1bD1 TRP 143 HB3 -0.75 0.02 0.11 -0.04 3.23 2.57 1p1bD1 TRP 143 HD1 -0.44 0.02 -0.03 -0.04 7.22 6.74 1p1bD1 TRP 143 HE1 -0.02 0.11 -0.17 -0.04 10.20 10.07 1p1bD1 TRP 143 HE3 -0.10 0.47 -0.07 -0.04 7.59 7.84 1p1bD1 TRP 143 HZ2 -0.06 0.02 -0.03 -0.04 7.44 7.32 1p1bD1 TRP 143 HZ3 -0.08 0.14 -0.42 -0.04 7.13 6.73 1p1bD1 TRP 143 HH2 -0.07 0.04 -0.07 -0.04 7.19 7.05 1p1bD1 HIS 144 H 0.12 0.13 -0.19 -0.55 8.41 7.93 1p1bD1 HIS 144 HA 0.07 0.12 0.70 -0.75 4.63 4.76 1p1bD1 HIS 144 HB2 0.20 0.05 0.01 -0.04 3.26 3.47 1p1bD1 HIS 144 HB3 0.21 0.07 0.13 -0.04 3.20 3.57 1p1bD1 HIS 144 HD2 0.20 0.05 0.01 -0.04 6.97 7.18 1p1bD1 HIS 144 HE1 0.37 0.05 0.13 -0.04 7.75 8.25 1p1bD1 THR 145 H 0.16 0.34 -0.22 -0.55 8.28 8.01 1p1bD1 THR 145 HA 0.26 0.30 1.02 -0.75 4.39 5.22 1p1bD1 THR 145 HB 0.29 0.03 0.04 -0.04 4.32 4.64 1p1bD1 THR 145 HG23 0.26 0.01 -0.21 -0.04 1.22 1.23 1p1bD1 HIS 146 H 0.13 0.47 0.10 -0.55 8.41 8.56 1p1bD1 HIS 146 HA 0.10 0.06 0.34 -0.75 4.63 4.37 1p1bD1 HIS 146 HB2 -0.01 0.09 0.10 -0.04 3.26 3.40 1p1bD1 HIS 146 HB3 -0.12 -0.03 0.06 -0.04 3.20 3.07 1p1bD1 HIS 146 HD2 0.14 0.04 0.06 -0.04 6.97 7.16 1p1bD1 HIS 146 HE1 0.36 0.03 -0.04 -0.04 7.75 8.05 1p1bD1 GLN 147 H -0.21 0.15 -0.19 -0.55 8.47 7.67 1p1bD1 GLN 147 HA -0.11 -0.01 0.33 -0.75 4.36 3.81 1p1bD1 GLN 147 HB2 -0.49 0.03 0.04 -0.04 2.15 1.68 1p1bD1 GLN 147 HB3 -0.45 -0.02 0.04 -0.04 2.02 1.55 1p1bD1 GLN 147 HG2 -1.48 0.07 -0.19 -0.04 2.40 0.76 1p1bD1 GLN 147 HG3 -0.87 0.04 -0.14 -0.04 2.39 1.38 1p1bD1 GLN 147 HE21 -0.02 0.04 -0.07 -0.04 6.97 6.88 1p1bD1 GLN 147 HE22 -0.11 0.03 -0.08 -0.04 7.69 7.50 1p1bD1 PHE 148 H -0.29 0.55 -0.45 -0.55 8.34 7.60 1p1bD1 PHE 148 HA -0.04 -0.02 0.49 -0.75 4.62 4.29 1p1bD1 PHE 148 HB2 0.03 0.17 0.08 -0.04 3.15 3.39 1p1bD1 PHE 148 HB3 0.01 0.02 0.13 -0.04 3.06 3.17 1p1bD1 PHE 148 HD2 -0.02 -0.00 -0.00 -0.04 7.28 7.22 1p1bD1 PHE 148 HE2 -0.01 0.10 0.02 -0.04 7.38 7.46 1p1bD1 PHE 148 HZ 0.05 -0.03 0.10 -0.04 7.32 7.40 1p1bD1 ASN 149 H 0.04 0.55 -0.25 -0.55 8.53 8.32 1p1bD1 ASN 149 HA 0.15 0.16 0.62 -0.75 4.76 4.95 1p1bD1 ASN 149 HB2 0.26 -0.03 0.09 -0.04 2.88 3.17 1p1bD1 ASN 149 HB3 0.40 -0.00 0.03 -0.04 2.79 3.17 1p1bD1 ASN 149 HD21 0.23 -0.05 0.00 -0.04 7.03 7.18 1p1bD1 ASN 149 HD22 0.23 -0.06 0.02 -0.04 7.74 7.89 1p1bD1 PHE 150 H -0.05 0.21 -0.03 -0.55 8.34 7.92 1p1bD1 PHE 150 HA -0.65 0.17 0.54 -0.75 4.62 3.92 1p1bD1 PHE 150 HB2 -2.63 -0.05 0.02 -0.04 3.15 0.45 1p1bD1 PHE 150 HB3 -0.81 0.07 0.14 -0.04 3.06 2.41 1p1bD1 PHE 150 HD2 -0.84 0.01 -0.14 -0.04 7.28 6.27 1p1bD1 PHE 150 HE2 -0.29 0.05 -0.12 -0.04 7.38 6.98 1p1bD1 PHE 150 HZ -0.29 0.10 -0.15 -0.04 7.32 6.95 1p1bD1 ILE 151 H 0.05 0.34 0.02 -0.55 8.25 8.11 1p1bD1 ILE 151 HA -0.09 -0.00 0.40 -0.75 4.18 3.74 1p1bD1 ILE 151 HB 0.19 -0.04 0.09 -0.04 1.89 2.09 1p1bD1 ILE 151 HG12 0.11 0.02 -0.05 -0.04 1.49 1.53 1p1bD1 ILE 151 HG13 0.12 0.04 0.06 -0.04 1.21 1.39 1p1bD1 ILE 151 HG23 0.25 0.03 -0.18 -0.04 0.93 1.00 1p1bD1 ILE 151 HD13 -0.52 -0.02 -0.16 -0.04 0.88 0.15 1p1bD1 LYS 152 H 0.07 0.30 -0.15 -0.55 8.42 8.09 1p1bD1 LYS 152 HA -0.01 0.09 0.38 -0.75 4.32 4.03 1p1bD1 LYS 152 HB2 0.03 0.11 0.14 -0.04 1.87 2.11 1p1bD1 LYS 152 HB3 -0.03 0.02 -0.02 -0.04 1.79 1.72 1p1bD1 LYS 152 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 1p1bD1 LYS 152 HG3 0.08 0.01 0.13 -0.04 1.46 1.64 1p1bD1 LYS 152 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1p1bD1 LYS 152 HD3 -0.05 0.08 -0.12 -0.04 1.68 1.56 1p1bD1 LYS 152 HE2 -0.08 -0.01 -0.04 -0.04 2.99 2.81 1p1bD1 LYS 152 HE3 -0.13 0.04 0.03 -0.04 2.99 2.89 1p1bD1 THR 153 H -0.11 0.11 -0.54 -0.55 8.28 7.20 1p1bD1 THR 153 HA -0.18 0.16 0.66 -0.75 4.39 4.27 1p1bD1 THR 153 HB -0.35 -0.01 0.09 -0.04 4.32 4.01 1p1bD1 THR 153 HG23 -0.38 -0.01 -0.02 -0.04 1.22 0.76 1p1bD1 HIS 154 H -0.40 0.59 0.01 -0.55 8.41 8.06 1p1bD1 HIS 154 HA -0.15 0.28 1.11 -0.75 4.63 5.12 1p1bD1 HIS 154 HB2 -1.16 -0.04 0.03 -0.04 3.26 2.05 1p1bD1 HIS 154 HB3 -0.32 0.01 -0.08 -0.04 3.20 2.76 1p1bD1 HIS 154 HD2 -0.16 -0.09 -0.00 -0.04 6.97 6.67 1p1bD1 HIS 154 HE1 0.14 0.03 -0.17 -0.04 7.75 7.71 1p1bD1 ALA 155 H -0.54 0.34 0.22 -0.55 8.40 7.87 1p1bD1 ALA 155 HA -0.15 0.02 0.29 -0.75 4.34 3.74 1p1bD1 ALA 155 HB3 0.06 0.01 0.05 -0.04 1.41 1.48 1p1bD1 PHE 156 H 0.14 0.37 -0.13 -0.55 8.34 8.17 1p1bD1 PHE 156 HA -0.10 0.01 0.26 -0.75 4.62 4.05 1p1bD1 PHE 156 HB2 -0.31 0.04 0.04 -0.04 3.15 2.88 1p1bD1 PHE 156 HB3 -0.19 0.04 0.02 -0.04 3.06 2.88 1p1bD1 PHE 156 HD2 -1.16 -0.05 -0.26 -0.04 7.28 5.77 1p1bD1 PHE 156 HE2 -0.37 -0.04 -0.38 -0.04 7.38 6.56 1p1bD1 PHE 156 HZ -0.14 -0.04 -0.04 -0.04 7.32 7.06 1p1bD1 ARG 157 H 0.08 0.15 -0.31 -0.55 8.46 7.83 1p1bD1 ARG 157 HA 0.04 0.10 0.52 -0.75 4.34 4.25 1p1bD1 ARG 157 HB2 0.04 -0.07 0.05 -0.04 1.90 1.88 1p1bD1 ARG 157 HB3 0.06 -0.01 0.07 -0.04 1.80 1.88 1p1bD1 ARG 157 HG2 -0.01 0.04 -0.02 -0.04 1.67 1.64 1p1bD1 ARG 157 HG3 0.04 0.12 0.02 -0.04 1.67 1.80 1p1bD1 ARG 157 HD2 0.01 -0.08 0.03 -0.04 3.22 3.14 1p1bD1 ARG 157 HD3 -0.01 0.16 0.11 -0.04 3.22 3.44 1p1bD1 LEU 158 H 0.02 0.56 -0.22 -0.55 8.37 8.19 1p1bD1 LEU 158 HA 0.12 0.03 0.50 -0.75 4.35 4.24 1p1bD1 LEU 158 HB2 0.04 0.08 -0.01 -0.04 1.64 1.72 1p1bD1 LEU 158 HB3 0.31 -0.12 0.01 -0.04 1.64 1.80 1p1bD1 LEU 158 HG 0.08 0.07 -0.03 -0.04 1.64 1.72 1p1bD1 LEU 158 HD13 -0.06 -0.06 -0.20 -0.04 0.93 0.57 1p1bD1 LEU 158 HD23 0.24 0.03 -0.23 -0.04 0.89 0.90 1p1bD1 LEU 159 H -0.01 0.30 -0.45 -0.55 8.37 7.66 1p1bD1 LEU 159 HA 0.07 0.18 0.72 -0.75 4.35 4.56 1p1bD1 LEU 159 HB2 -0.08 0.07 0.02 -0.04 1.64 1.62 1p1bD1 LEU 159 HB3 -0.00 0.08 -0.11 -0.04 1.64 1.56 1p1bD1 LEU 159 HG 0.09 0.07 -0.16 -0.04 1.64 1.60 1p1bD1 LEU 159 HD13 0.20 -0.03 -0.26 -0.04 0.93 0.80 1p1bD1 LEU 159 HD23 0.08 -0.02 -0.38 -0.04 0.89 0.53 1p1bD1 LYS 160 H -0.01 0.58 0.24 -0.55 8.42 8.68 1p1bD1 LYS 160 HA -0.06 0.10 0.54 -0.75 4.32 4.14 1p1bD1 LYS 160 HB2 -0.05 -0.02 0.00 -0.04 1.87 1.77 1p1bD1 LYS 160 HB3 -0.06 0.05 0.01 -0.04 1.79 1.74 1p1bD1 LYS 160 HG2 -0.10 0.14 -0.06 -0.04 1.46 1.40 1p1bD1 LYS 160 HG3 -0.11 -0.06 -0.42 -0.04 1.46 0.84 1p1bD1 LYS 160 HD2 -0.11 -0.08 -0.25 -0.04 1.69 1.21 1p1bD1 LYS 160 HD3 -0.09 -0.01 -0.07 -0.04 1.68 1.47 1p1bD1 LYS 160 HE2 -0.13 -0.03 -0.03 -0.04 2.99 2.75 1p1bD1 LYS 160 HE3 -0.24 0.13 -0.15 -0.04 2.99 2.69 1p1bD1 PRO 161 HA -0.08 -0.05 0.30 -0.51 4.44 4.10 1p1bD1 PRO 161 HB2 -0.08 -0.03 0.05 -0.04 2.28 2.17 1p1bD1 PRO 161 HB3 -0.14 0.28 0.08 -0.04 2.02 2.20 1p1bD1 PRO 161 HG2 -0.08 -0.02 0.09 -0.04 2.03 1.98 1p1bD1 PRO 161 HG3 -0.09 -0.01 0.08 -0.04 2.03 1.97 1p1bD1 PRO 161 HD2 -0.06 0.07 0.20 -0.04 3.68 3.84 1p1bD1 PRO 161 HD3 -0.07 0.15 0.23 -0.04 3.65 3.92 1p1bD1 GLY 162 H -0.02 0.91 0.35 -0.55 8.43 9.12 1p1bD1 GLY 162 HA2 0.01 -0.05 0.41 -0.51 4.01 3.87 1p1bD1 GLY 162 HA3 -0.01 0.04 0.61 -0.51 4.01 4.13 1p1bD1 GLY 163 H -0.01 0.64 -0.34 -0.55 8.43 8.17 1p1bD1 GLY 163 HA2 0.00 0.19 0.54 -0.51 4.01 4.23 1p1bD1 GLY 163 HA3 0.01 -0.01 0.32 -0.51 4.01 3.82 1p1bD1 ILE 164 H 0.02 0.66 0.39 -0.55 8.25 8.78 1p1bD1 ILE 164 HA 0.02 0.21 1.06 -0.75 4.18 4.72 1p1bD1 ILE 164 HB 0.01 0.04 -0.05 -0.04 1.89 1.85 1p1bD1 ILE 164 HG12 0.01 0.03 -0.28 -0.04 1.49 1.22 1p1bD1 ILE 164 HG13 0.01 -0.05 -0.15 -0.04 1.21 0.98 1p1bD1 ILE 164 HG23 0.01 0.04 0.15 -0.04 0.93 1.09 1p1bD1 ILE 164 HD13 -0.00 -0.02 -0.11 -0.04 0.88 0.70 1p1bD1 LEU 165 H 0.01 0.67 0.27 -0.55 8.37 8.77 1p1bD1 LEU 165 HA 0.08 0.14 1.10 -0.75 4.35 4.92 1p1bD1 LEU 165 HB2 0.11 0.01 -0.06 -0.04 1.64 1.65 1p1bD1 LEU 165 HB3 -0.05 0.15 0.11 -0.04 1.64 1.80 1p1bD1 LEU 165 HG 0.20 -0.05 -0.57 -0.04 1.64 1.17 1p1bD1 LEU 165 HD13 0.21 0.01 -0.16 -0.04 0.93 0.95 1p1bD1 LEU 165 HD23 -0.01 -0.03 -0.14 -0.04 0.89 0.67 1p1bD1 THR 166 H 0.10 0.77 0.40 -0.55 8.28 9.00 1p1bD1 THR 166 HA 0.10 0.28 1.01 -0.75 4.39 5.03 1p1bD1 THR 166 HB 0.02 0.03 -0.07 -0.04 4.32 4.25 1p1bD1 THR 166 HG23 0.01 0.07 0.06 -0.04 1.22 1.31 1p1bD1 TYR 167 H -0.01 0.32 0.28 -0.55 8.29 8.33 1p1bD1 TYR 167 HA -0.03 0.07 0.66 -0.75 4.56 4.51 1p1bD1 TYR 167 HB2 -0.10 0.04 0.31 -0.04 3.06 3.27 1p1bD1 TYR 167 HB3 0.10 0.05 -0.22 -0.04 2.98 2.87 1p1bD1 TYR 167 HD2 -0.03 -0.02 -0.16 -0.04 7.15 6.89 1p1bD1 TYR 167 HE2 0.21 -0.00 -0.12 -0.04 6.85 6.89 1p1bD1 CYS 168 H -0.05 0.39 0.41 -0.55 8.50 8.70 1p1bD1 CYS 168 HA -0.85 0.07 0.46 -0.75 4.58 3.51 1p1bD1 CYS 168 HB2 -0.23 -0.04 0.15 -0.04 2.97 2.81 1p1bD1 CYS 168 HB3 0.00 0.30 -0.08 -0.04 2.97 3.15 1p1bD1 ASN 169 H -2.43 0.26 0.03 -0.55 8.53 5.84 1p1bD1 ASN 169 HA -0.64 0.32 0.85 -0.75 4.76 4.55 1p1bD1 ASN 169 HB2 -0.56 0.02 -0.01 -0.04 2.88 2.29 1p1bD1 ASN 169 HB3 -0.96 0.02 0.22 -0.04 2.79 2.04 1p1bD1 ASN 169 HD21 -0.46 0.38 0.21 -0.04 7.03 7.12 1p1bD1 ASN 169 HD22 -0.30 -0.09 0.03 -0.04 7.74 7.33 1p1bD1 LEU 170 H -0.44 0.28 0.01 -0.55 8.37 7.66 1p1bD1 LEU 170 HA 0.04 0.08 0.43 -0.75 4.35 4.15 1p1bD1 LEU 170 HB2 -0.20 0.02 0.12 -0.04 1.64 1.53 1p1bD1 LEU 170 HB3 0.17 0.06 -0.09 -0.04 1.64 1.75 1p1bD1 LEU 170 HG -0.11 0.06 -0.02 -0.04 1.64 1.53 1p1bD1 LEU 170 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.82 1p1bD1 LEU 170 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.75 1p1bD1 THR 171 H -0.33 0.15 -0.02 -0.55 8.28 7.53 1p1bD1 THR 171 HA 0.31 0.22 0.43 -0.75 4.39 4.60 1p1bD1 THR 171 HB 0.27 0.08 0.07 -0.04 4.32 4.70 1p1bD1 THR 171 HG23 -0.36 0.00 0.06 -0.04 1.22 0.89 1p1bD1 SER 172 H -0.30 0.09 -0.26 -0.55 8.46 7.44 1p1bD1 SER 172 HA 0.36 0.07 0.48 -0.75 4.49 4.64 1p1bD1 SER 172 HB2 -0.20 0.08 -0.05 -0.04 3.95 3.75 1p1bD1 SER 172 HB3 -0.29 0.02 0.16 -0.04 3.93 3.78 1p1bD1 TRP 173 H 0.09 0.55 0.05 -0.55 7.97 8.12 1p1bD1 TRP 173 HA 0.06 0.01 0.45 -0.75 4.62 4.38 1p1bD1 TRP 173 HB2 0.23 0.03 0.12 -0.04 3.23 3.57 1p1bD1 TRP 173 HB3 0.13 -0.00 0.06 -0.04 3.23 3.38 1p1bD1 TRP 173 HD1 0.07 -0.05 -0.15 -0.04 7.22 7.05 1p1bD1 TRP 173 HE1 0.03 0.06 -0.04 -0.04 10.20 10.21 1p1bD1 TRP 173 HE3 0.09 0.02 0.01 -0.04 7.59 7.67 1p1bD1 TRP 173 HZ2 0.01 0.05 -0.06 -0.04 7.44 7.41 1p1bD1 TRP 173 HZ3 0.10 0.28 0.17 -0.04 7.13 7.64 1p1bD1 TRP 173 HH2 -0.25 0.19 0.02 -0.04 7.19 7.11 1p1bD1 GLY 174 H 0.35 0.47 -0.31 -0.55 8.43 8.39 1p1bD1 GLY 174 HA2 -0.40 -0.08 0.56 -0.51 4.01 3.59 1p1bD1 GLY 174 HA3 0.15 0.41 0.51 -0.51 4.01 4.57 1p1bD1 GLU 175 H 0.29 0.27 -0.28 -0.55 8.60 8.33 1p1bD1 GLU 175 HA 0.15 0.08 0.50 -0.75 4.29 4.27 1p1bD1 GLU 175 HB2 0.48 0.13 0.32 -0.04 2.09 2.98 1p1bD1 GLU 175 HB3 0.42 -0.05 0.15 -0.04 1.99 2.48 1p1bD1 GLU 175 HG2 0.20 -0.04 0.04 -0.04 2.34 2.51 1p1bD1 GLU 175 HG3 0.18 0.04 0.08 -0.04 2.34 2.61 1p1bD1 LEU 176 H 0.23 0.63 0.13 -0.55 8.37 8.81 1p1bD1 LEU 176 HA 0.09 -0.05 0.40 -0.75 4.35 4.04 1p1bD1 LEU 176 HB2 0.16 0.09 0.17 -0.04 1.64 2.02 1p1bD1 LEU 176 HB3 0.14 -0.03 -0.05 -0.04 1.64 1.65 1p1bD1 LEU 176 HG 0.17 -0.01 0.04 -0.04 1.64 1.79 1p1bD1 LEU 176 HD13 -0.27 -0.00 0.05 -0.04 0.93 0.66 1p1bD1 LEU 176 HD23 0.08 0.02 -0.05 -0.04 0.89 0.90 1p1bD1 MET 177 H -0.01 0.50 -0.35 -0.55 8.47 8.06 1p1bD1 MET 177 HA -0.16 0.04 0.49 -0.75 4.52 4.14 1p1bD1 MET 177 HB2 -0.29 0.14 0.12 -0.04 2.15 2.07 1p1bD1 MET 177 HB3 -0.66 -0.03 0.08 -0.04 2.03 1.39 1p1bD1 MET 177 HG2 -0.22 0.06 0.04 -0.04 2.63 2.47 1p1bD1 MET 177 HG3 -0.59 -0.04 -0.01 -0.04 2.56 1.88 1p1bD1 MET 177 HE3 -1.15 -0.05 -0.44 -0.04 2.10 0.42 1p1bD1 LYS 178 H 0.00 0.33 -0.53 -0.55 8.42 7.66 1p1bD1 LYS 178 HA 0.01 0.08 0.67 -0.75 4.32 4.33 1p1bD1 LYS 178 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 1p1bD1 LYS 178 HB3 0.03 0.23 0.29 -0.04 1.79 2.30 1p1bD1 LYS 178 HG2 0.02 -0.06 -0.16 -0.04 1.46 1.22 1p1bD1 LYS 178 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 1p1bD1 LYS 178 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.66 1p1bD1 LYS 178 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 1p1bD1 LYS 178 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1p1bD1 LYS 178 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.88 1p1bD1 SER 179 H 0.01 0.14 -0.01 -0.55 8.46 8.05 1p1bD1 SER 179 HA -0.01 0.24 0.92 -0.75 4.49 4.88 1p1bD1 SER 179 HB2 -0.03 -0.00 0.03 -0.04 3.95 3.90 1p1bD1 SER 179 HB3 -0.00 0.02 0.00 -0.04 3.93 3.91 1p1bD1 LYS 180 H -0.06 0.02 0.16 -0.55 8.42 7.99 1p1bD1 LYS 180 HA -0.23 0.03 0.35 -0.75 4.32 3.71 1p1bD1 LYS 180 HB2 -0.10 0.03 0.24 -0.04 1.87 2.00 1p1bD1 LYS 180 HB3 -0.97 -0.03 -0.01 -0.04 1.79 0.74 1p1bD1 LYS 180 HG2 -0.11 -0.03 0.09 -0.04 1.46 1.37 1p1bD1 LYS 180 HG3 -0.09 -0.03 0.06 -0.04 1.46 1.36 1p1bD1 LYS 180 HD2 -0.31 0.03 0.06 -0.04 1.69 1.44 1p1bD1 LYS 180 HD3 -0.12 -0.00 0.02 -0.04 1.68 1.53 1p1bD1 LYS 180 HE2 -0.29 -0.00 -0.01 -0.04 2.99 2.64 1p1bD1 LYS 180 HE3 -0.08 0.00 0.00 -0.04 2.99 2.87 1p1bD1 TYR 181 H 0.02 0.54 -0.02 -0.55 8.29 8.29 1p1bD1 TYR 181 HA -0.05 0.22 1.10 -0.75 4.56 5.07 1p1bD1 TYR 181 HB2 -0.18 0.03 -0.12 -0.04 3.06 2.76 1p1bD1 TYR 181 HB3 -0.12 -0.17 0.03 -0.04 2.98 2.68 1p1bD1 TYR 181 HD2 -0.07 0.05 -0.09 -0.04 7.15 6.99 1p1bD1 TYR 181 HE2 -0.05 0.01 -0.07 -0.04 6.85 6.70 1p1bD1 THR 182 H 0.09 -0.03 0.19 -0.55 8.28 7.97 1p1bD1 THR 182 HA 0.10 0.35 0.90 -0.75 4.39 4.98 1p1bD1 THR 182 HB 0.11 0.03 0.11 -0.04 4.32 4.52 1p1bD1 THR 182 HG23 0.03 0.04 -0.14 -0.04 1.22 1.11 1p1bD1 ASP 183 H 0.06 -0.01 0.13 -0.55 8.40 8.03 1p1bD1 ASP 183 HA 0.11 0.25 0.89 -0.75 4.63 5.13 1p1bD1 ASP 183 HB2 0.05 0.15 0.03 -0.04 2.71 2.90 1p1bD1 ASP 183 HB3 0.04 -0.06 0.20 -0.04 2.70 2.84 1p1bD1 ILE 184 H 0.07 0.30 0.05 -0.55 8.25 8.13 1p1bD1 ILE 184 HA -0.29 0.10 0.29 -0.75 4.18 3.53 1p1bD1 ILE 184 HB 0.06 0.12 0.00 -0.04 1.89 2.04 1p1bD1 ILE 184 HG12 -0.12 -0.02 -0.19 -0.04 1.49 1.11 1p1bD1 ILE 184 HG13 -0.26 -0.07 0.05 -0.04 1.21 0.89 1p1bD1 ILE 184 HG23 0.03 0.02 -0.15 -0.04 0.93 0.78 1p1bD1 ILE 184 HD13 0.05 0.04 -0.07 -0.04 0.88 0.85 1p1bD1 THR 185 H -0.05 0.13 -0.24 -0.55 8.28 7.56 1p1bD1 THR 185 HA -0.12 0.15 0.51 -0.75 4.39 4.18 1p1bD1 THR 185 HB -0.07 0.07 0.03 -0.04 4.32 4.30 1p1bD1 THR 185 HG23 -0.08 0.01 -0.07 -0.04 1.22 1.04 1p1bD1 ALA 186 H -0.07 0.19 -0.29 -0.55 8.40 7.68 1p1bD1 ALA 186 HA -0.03 0.14 0.54 -0.75 4.34 4.24 1p1bD1 ALA 186 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 1p1bD1 MET 187 H -0.33 0.39 -0.12 -0.55 8.47 7.87 1p1bD1 MET 187 HA -1.51 0.08 0.37 -0.75 4.52 2.70 1p1bD1 MET 187 HB2 -1.24 -0.00 -0.00 -0.04 2.15 0.86 1p1bD1 MET 187 HB3 -0.74 0.04 0.02 -0.04 2.03 1.31 1p1bD1 MET 187 HG2 -0.42 0.00 -0.04 -0.04 2.63 2.14 1p1bD1 MET 187 HG3 -0.42 0.19 0.00 -0.04 2.56 2.29 1p1bD1 MET 187 HE3 -1.34 0.01 -0.05 -0.04 2.10 0.69 1p1bD1 PHE 188 H -0.16 0.24 -0.46 -0.55 8.34 7.41 1p1bD1 PHE 188 HA -0.29 0.03 0.38 -0.75 4.62 3.99 1p1bD1 PHE 188 HB2 -0.40 0.10 0.07 -0.04 3.15 2.88 1p1bD1 PHE 188 HB3 -0.20 0.12 0.02 -0.04 3.06 2.95 1p1bD1 PHE 188 HD2 -0.41 0.02 -0.19 -0.04 7.28 6.66 1p1bD1 PHE 188 HE2 -0.08 0.03 -0.11 -0.04 7.38 7.18 1p1bD1 PHE 188 HZ 0.09 0.04 -0.09 -0.04 7.32 7.32 1p1bD1 GLU 189 H -0.00 0.34 -0.33 -0.55 8.60 8.06 1p1bD1 GLU 189 HA 0.07 0.00 0.42 -0.75 4.29 4.03 1p1bD1 GLU 189 HB2 0.01 0.19 0.25 -0.04 2.09 2.50 1p1bD1 GLU 189 HB3 -0.00 0.06 0.13 -0.04 1.99 2.13 1p1bD1 GLU 189 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 1p1bD1 GLU 189 HG3 0.02 -0.00 -0.04 -0.04 2.34 2.28 1p1bD1 GLU 190 H -0.10 0.52 -0.10 -0.55 8.60 8.38 1p1bD1 GLU 190 HA 0.00 0.07 0.49 -0.75 4.29 4.10 1p1bD1 GLU 190 HB2 -0.07 -0.01 0.12 -0.04 2.09 2.09 1p1bD1 GLU 190 HB3 0.11 -0.02 -0.02 -0.04 1.99 2.03 1p1bD1 GLU 190 HG2 0.06 -0.03 0.00 -0.04 2.34 2.33 1p1bD1 GLU 190 HG3 0.08 0.13 0.03 -0.04 2.34 2.54 1p1bD1 THR 191 H -0.17 0.65 -0.02 -0.55 8.28 8.19 1p1bD1 THR 191 HA 0.02 0.19 0.83 -0.75 4.39 4.68 1p1bD1 THR 191 HB 0.10 -0.04 0.10 -0.04 4.32 4.43 1p1bD1 THR 191 HG23 -0.02 -0.01 -0.00 -0.04 1.22 1.15 1p1bD1 GLN 192 H -0.22 0.46 -0.06 -0.55 8.47 8.10 1p1bD1 GLN 192 HA 0.19 0.20 1.08 -0.75 4.36 5.08 1p1bD1 GLN 192 HB2 -1.44 0.13 0.13 -0.04 2.15 0.92 1p1bD1 GLN 192 HB3 -0.35 -0.06 -0.03 -0.04 2.02 1.55 1p1bD1 GLN 192 HG2 -0.48 -0.02 -0.04 -0.04 2.40 1.82 1p1bD1 GLN 192 HG3 -1.00 -0.03 -0.04 -0.04 2.39 1.28 1p1bD1 GLN 192 HE21 0.44 0.06 -0.09 -0.04 6.97 7.34 1p1bD1 GLN 192 HE22 0.14 -0.09 -0.37 -0.04 7.69 7.33 1p1bD1 VAL 193 H -0.17 0.51 0.15 -0.55 8.24 8.18 1p1bD1 VAL 193 HA 0.02 -0.03 0.30 -0.75 4.13 3.67 1p1bD1 VAL 193 HB 0.00 0.31 0.21 -0.04 2.12 2.61 1p1bD1 VAL 193 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 1p1bD1 VAL 193 HG23 0.17 0.00 -0.02 -0.04 0.95 1.06 1p1bD1 PRO 194 HA -0.05 0.03 0.39 -0.51 4.44 4.30 1p1bD1 PRO 194 HB2 -0.09 0.03 -0.04 -0.04 2.28 2.13 1p1bD1 PRO 194 HB3 -0.05 0.01 0.05 -0.04 2.02 1.99 1p1bD1 PRO 194 HG2 -0.03 0.23 0.03 -0.04 2.03 2.22 1p1bD1 PRO 194 HG3 -0.02 -0.00 0.06 -0.04 2.03 2.02 1p1bD1 PRO 194 HD2 -0.08 0.01 -0.49 -0.04 3.68 3.08 1p1bD1 PRO 194 HD3 -0.04 0.35 0.10 -0.04 3.65 4.03 1p1bD1 ALA 195 H -0.34 0.31 -0.36 -0.55 8.40 7.46 1p1bD1 ALA 195 HA -0.28 0.08 0.50 -0.75 4.34 3.89 1p1bD1 ALA 195 HB3 -1.27 0.03 0.05 -0.04 1.41 0.18 1p1bD1 LEU 196 H -0.19 0.44 -0.10 -0.55 8.37 7.98 1p1bD1 LEU 196 HA 0.14 0.01 0.38 -0.75 4.35 4.14 1p1bD1 LEU 196 HB2 0.06 0.09 0.08 -0.04 1.64 1.82 1p1bD1 LEU 196 HB3 0.15 0.00 -0.17 -0.04 1.64 1.58 1p1bD1 LEU 196 HG 0.09 0.02 -0.11 -0.04 1.64 1.60 1p1bD1 LEU 196 HD13 0.25 -0.01 -0.11 -0.04 0.93 1.03 1p1bD1 LEU 196 HD23 0.32 0.01 -0.22 -0.04 0.89 0.96 1p1bD1 LEU 197 H 0.01 0.62 -0.16 -0.55 8.37 8.29 1p1bD1 LEU 197 HA 0.11 0.25 0.30 -0.75 4.35 4.26 1p1bD1 LEU 197 HB2 -0.00 0.10 0.09 -0.04 1.64 1.79 1p1bD1 LEU 197 HB3 -0.00 0.01 -0.06 -0.04 1.64 1.55 1p1bD1 LEU 197 HG 0.04 0.01 0.03 -0.04 1.64 1.68 1p1bD1 LEU 197 HD13 0.10 -0.02 -0.31 -0.04 0.93 0.66 1p1bD1 LEU 197 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.79 1p1bD1 GLU 198 H -0.06 0.41 -0.18 -0.55 8.60 8.22 1p1bD1 GLU 198 HA -0.08 0.01 0.37 -0.75 4.29 3.83 1p1bD1 GLU 198 HB2 -0.09 0.13 0.20 -0.04 2.09 2.28 1p1bD1 GLU 198 HB3 -0.12 0.10 0.15 -0.04 1.99 2.08 1p1bD1 GLU 198 HG2 -0.07 0.00 -0.06 -0.04 2.34 2.17 1p1bD1 GLU 198 HG3 -0.07 -0.01 0.08 -0.04 2.34 2.30 1p1bD1 ALA 199 H -0.02 0.31 -0.59 -0.55 8.40 7.56 1p1bD1 ALA 199 HA -0.10 0.01 0.45 -0.75 4.34 3.94 1p1bD1 ALA 199 HB3 0.16 0.01 0.01 -0.04 1.41 1.56 1p1bD1 GLY 200 H -0.15 0.60 -0.57 -0.55 8.43 7.76 1p1bD1 GLY 200 HA2 -0.48 -0.02 0.28 -0.51 4.01 3.29 1p1bD1 GLY 200 HA3 -1.50 0.13 0.88 -0.51 4.01 3.01 1p1bD1 PHE 201 H 0.12 0.28 -0.02 -0.55 8.34 8.17 1p1bD1 PHE 201 HA 0.35 0.07 0.47 -0.75 4.62 4.77 1p1bD1 PHE 201 HB2 0.14 -0.01 -0.23 -0.04 3.15 3.01 1p1bD1 PHE 201 HB3 0.15 -0.05 -0.02 -0.04 3.06 3.10 1p1bD1 PHE 201 HD2 0.15 0.13 -0.09 -0.04 7.28 7.43 1p1bD1 PHE 201 HE2 0.06 -0.02 -0.24 -0.04 7.38 7.15 1p1bD1 PHE 201 HZ 0.07 0.00 -0.31 -0.04 7.32 7.04 1p1bD1 GLN 202 H 0.28 0.19 0.17 -0.55 8.47 8.56 1p1bD1 GLN 202 HA 0.09 0.22 0.88 -0.75 4.36 4.80 1p1bD1 GLN 202 HB2 0.06 -0.07 0.07 -0.04 2.15 2.17 1p1bD1 GLN 202 HB3 0.03 -0.02 0.09 -0.04 2.02 2.09 1p1bD1 GLN 202 HG2 0.10 0.09 -0.37 -0.04 2.40 2.18 1p1bD1 GLN 202 HG3 0.04 0.01 0.01 -0.04 2.39 2.40 1p1bD1 GLN 202 HE21 -0.03 -0.01 -0.00 -0.04 6.97 6.88 1p1bD1 GLN 202 HE22 -0.04 0.00 -0.00 -0.04 7.69 7.60 1p1bD1 ARG 203 H 0.06 0.21 0.12 -0.55 8.46 8.29 1p1bD1 ARG 203 HA 0.07 0.05 0.31 -0.75 4.34 4.02 1p1bD1 ARG 203 HB2 0.04 0.01 0.15 -0.04 1.90 2.06 1p1bD1 ARG 203 HB3 0.03 0.00 0.06 -0.04 1.80 1.85 1p1bD1 ARG 203 HG2 0.03 -0.00 0.02 -0.04 1.67 1.67 1p1bD1 ARG 203 HG3 0.03 0.04 -0.06 -0.04 1.67 1.65 1p1bD1 ARG 203 HD2 0.06 -0.04 0.07 -0.04 3.22 3.27 1p1bD1 ARG 203 HD3 0.05 -0.01 0.02 -0.04 3.22 3.23 1p1bD1 GLU 204 H 0.04 0.01 -0.36 -0.55 8.60 7.74 1p1bD1 GLU 204 HA 0.03 0.11 0.45 -0.75 4.29 4.13 1p1bD1 GLU 204 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 1p1bD1 GLU 204 HB3 0.02 -0.06 0.06 -0.04 1.99 1.97 1p1bD1 GLU 204 HG2 0.04 0.07 -0.20 -0.04 2.34 2.21 1p1bD1 GLU 204 HG3 0.01 0.04 -0.11 -0.04 2.34 2.24 1p1bD1 ASN 205 H 0.09 0.80 -0.10 -0.55 8.53 8.77 1p1bD1 ASN 205 HA 0.08 0.10 0.58 -0.75 4.76 4.76 1p1bD1 ASN 205 HB2 0.21 -0.07 0.12 -0.04 2.88 3.11 1p1bD1 ASN 205 HB3 0.18 0.31 0.20 -0.04 2.79 3.44 1p1bD1 ASN 205 HD21 0.10 -0.07 -0.05 -0.04 7.03 6.98 1p1bD1 ASN 205 HD22 0.11 0.08 -0.09 -0.04 7.74 7.80 1p1bD1 ILE 206 H 0.07 0.29 -0.21 -0.55 8.25 7.85 1p1bD1 ILE 206 HA 0.02 0.27 1.06 -0.75 4.18 4.78 1p1bD1 ILE 206 HB 0.13 -0.05 -0.03 -0.04 1.89 1.90 1p1bD1 ILE 206 HG12 0.16 -0.10 -0.06 -0.04 1.49 1.45 1p1bD1 ILE 206 HG13 0.07 0.10 -0.18 -0.04 1.21 1.16 1p1bD1 ILE 206 HG23 0.11 -0.01 -0.16 -0.04 0.93 0.83 1p1bD1 ILE 206 HD13 0.26 -0.00 -0.24 -0.04 0.88 0.85 1p1bD1 CYS 207 H -0.02 0.49 0.34 -0.55 8.50 8.75 1p1bD1 CYS 207 HA -0.05 0.11 0.74 -0.75 4.58 4.62 1p1bD1 CYS 207 HB2 -0.03 0.11 0.07 -0.04 2.97 3.08 1p1bD1 CYS 207 HB3 -0.05 -0.06 0.09 -0.04 2.97 2.90 1p1bD1 THR 208 H -0.11 0.27 0.21 -0.55 8.28 8.09 1p1bD1 THR 208 HA -0.23 0.30 0.96 -0.75 4.39 4.67 1p1bD1 THR 208 HB -0.40 -0.07 -0.12 -0.04 4.32 3.69 1p1bD1 THR 208 HG23 -0.78 -0.01 -0.35 -0.04 1.22 0.03 1p1bD1 GLU 209 H -0.12 0.47 0.23 -0.55 8.60 8.64 1p1bD1 GLU 209 HA -0.05 0.17 0.97 -0.75 4.29 4.64 1p1bD1 GLU 209 HB2 -0.04 0.08 0.04 -0.04 2.09 2.13 1p1bD1 GLU 209 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.93 1p1bD1 GLU 209 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.27 1p1bD1 GLU 209 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 1p1bD1 VAL 210 H -0.03 0.18 0.12 -0.55 8.24 7.97 1p1bD1 VAL 210 HA 0.01 0.27 0.96 -0.75 4.13 4.62 1p1bD1 VAL 210 HB 0.00 -0.00 0.10 -0.04 2.12 2.17 1p1bD1 VAL 210 HG13 0.05 0.01 -0.18 -0.04 0.97 0.82 1p1bD1 VAL 210 HG23 -0.04 -0.03 -0.12 -0.04 0.95 0.72 1p1bD1 MET 211 H 0.06 0.71 0.38 -0.55 8.47 9.07 1p1bD1 MET 211 HA 0.04 0.20 0.96 -0.75 4.52 4.95 1p1bD1 MET 211 HB2 0.06 0.04 0.03 -0.04 2.15 2.25 1p1bD1 MET 211 HB3 0.07 0.03 -0.16 -0.04 2.03 1.93 1p1bD1 MET 211 HG2 0.12 -0.03 -0.05 -0.04 2.63 2.63 1p1bD1 MET 211 HG3 0.08 -0.03 -0.40 -0.04 2.56 2.18 1p1bD1 MET 211 HE3 0.09 0.03 -0.21 -0.04 2.10 1.97 1p1bD1 ALA 212 H 0.03 0.16 0.16 -0.55 8.40 8.21 1p1bD1 ALA 212 HA 0.02 0.18 0.85 -0.75 4.34 4.64 1p1bD1 ALA 212 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 1p1bD1 LEU 213 H 0.04 0.75 0.19 -0.55 8.37 8.79 1p1bD1 LEU 213 HA 0.08 0.06 0.57 -0.75 4.35 4.31 1p1bD1 LEU 213 HB2 0.10 -0.11 -0.40 -0.04 1.64 1.19 1p1bD1 LEU 213 HB3 0.20 0.00 -0.16 -0.04 1.64 1.64 1p1bD1 LEU 213 HG 0.12 -0.02 -0.08 -0.04 1.64 1.62 1p1bD1 LEU 213 HD13 0.23 -0.03 -0.10 -0.04 0.93 0.99 1p1bD1 LEU 213 HD23 0.21 0.04 0.02 -0.04 0.89 1.11 1p1bD1 VAL 214 H 0.03 0.13 0.06 -0.55 8.24 7.91 1p1bD1 VAL 214 HA -0.07 0.26 0.94 -0.75 4.13 4.50 1p1bD1 VAL 214 HB -0.06 -0.07 0.13 -0.04 2.12 2.08 1p1bD1 VAL 214 HG13 -0.11 0.06 -0.07 -0.04 0.97 0.81 1p1bD1 VAL 214 HG23 -0.05 -0.01 -0.02 -0.04 0.95 0.82 1p1bD1 PRO 215 HA -1.50 -0.01 0.40 -0.51 4.44 2.82 1p1bD1 PRO 215 HB2 -0.59 0.18 0.00 -0.04 2.28 1.83 1p1bD1 PRO 215 HB3 -1.69 -0.14 0.05 -0.04 2.02 0.20 1p1bD1 PRO 215 HG2 -0.04 -0.03 -0.33 -0.04 2.03 1.59 1p1bD1 PRO 215 HG3 -0.18 -0.05 -0.14 -0.04 2.03 1.62 1p1bD1 PRO 215 HD2 -0.17 0.11 -0.02 -0.04 3.68 3.55 1p1bD1 PRO 215 HD3 -0.06 0.38 0.20 -0.04 3.65 4.12 1p1bD1 PRO 216 HA -0.21 0.11 0.47 -0.51 4.44 4.30 1p1bD1 PRO 216 HB2 -0.20 -0.12 0.01 -0.04 2.28 1.93 1p1bD1 PRO 216 HB3 -0.13 0.06 0.14 -0.04 2.02 2.05 1p1bD1 PRO 216 HG2 -0.25 -0.02 0.09 -0.04 2.03 1.80 1p1bD1 PRO 216 HG3 -0.20 0.10 0.12 -0.04 2.03 2.00 1p1bD1 PRO 216 HD2 -1.41 0.04 0.20 -0.04 3.68 2.46 1p1bD1 PRO 216 HD3 -1.88 0.13 0.22 -0.04 3.65 2.08 1p1bD1 ALA 217 H -0.12 0.12 0.17 -0.55 8.40 8.03 1p1bD1 ALA 217 HA -0.11 0.18 0.41 -0.75 4.34 4.07 1p1bD1 ALA 217 HB3 -0.06 0.00 0.11 -0.04 1.41 1.42 1p1bD1 ASP 218 H -0.09 -0.02 -0.29 -0.55 8.40 7.45 1p1bD1 ASP 218 HA -0.04 0.30 0.81 -0.75 4.63 4.95 1p1bD1 ASP 218 HB2 -0.00 0.01 0.13 -0.04 2.71 2.80 1p1bD1 ASP 218 HB3 -0.02 0.00 -0.00 -0.04 2.70 2.64 1p1bD1 CYS 219 H -0.17 0.49 -0.40 -0.55 8.50 7.88 1p1bD1 CYS 219 HA -0.03 -0.11 0.42 -0.75 4.58 4.11 1p1bD1 CYS 219 HB2 -0.49 -0.03 0.13 -0.04 2.97 2.54 1p1bD1 CYS 219 HB3 -0.28 0.29 0.15 -0.04 2.97 3.09 1p1bD1 ARG 220 H 0.10 0.06 0.24 -0.55 8.46 8.31 1p1bD1 ARG 220 HA 0.05 0.23 0.51 -0.75 4.34 4.38 1p1bD1 ARG 220 HB2 0.19 -0.06 0.02 -0.04 1.90 2.01 1p1bD1 ARG 220 HB3 0.10 0.02 0.12 -0.04 1.80 2.00 1p1bD1 ARG 220 HG2 0.06 0.30 0.11 -0.04 1.67 2.11 1p1bD1 ARG 220 HG3 0.13 -0.09 0.14 -0.04 1.67 1.81 1p1bD1 ARG 220 HD2 0.09 -0.05 0.03 -0.04 3.22 3.25 1p1bD1 ARG 220 HD3 0.06 0.01 0.03 -0.04 3.22 3.29 1p1bD1 TYR 221 H -0.05 -0.03 -0.14 -0.55 8.29 7.52 1p1bD1 TYR 221 HA 0.14 0.32 1.01 -0.75 4.56 5.27 1p1bD1 TYR 221 HB2 0.18 -0.04 0.11 -0.04 3.06 3.27 1p1bD1 TYR 221 HB3 0.15 -0.00 -0.10 -0.04 2.98 2.98 1p1bD1 TYR 221 HD2 0.21 -0.00 -0.22 -0.04 7.15 7.10 1p1bD1 TYR 221 HE2 0.16 -0.02 -0.09 -0.04 6.85 6.87 1p1bD1 TYR 222 H -0.22 0.17 -0.14 -0.55 8.29 7.55 1p1bD1 TYR 222 HA 0.05 0.11 0.76 -0.75 4.56 4.73 1p1bD1 TYR 222 HB2 -0.22 -0.10 -0.29 -0.04 3.06 2.41 1p1bD1 TYR 222 HB3 -0.07 0.01 -0.00 -0.04 2.98 2.88 1p1bD1 TYR 222 HD2 0.19 0.12 -0.11 -0.04 7.15 7.30 1p1bD1 TYR 222 HE2 0.27 0.09 -0.05 -0.04 6.85 7.11 1p1bD1 ALA 223 H -0.21 0.09 0.14 -0.55 8.40 7.87 1p1bD1 ALA 223 HA -0.07 0.25 0.91 -0.75 4.34 4.68 1p1bD1 ALA 223 HB3 -0.04 0.03 -0.02 -0.04 1.41 1.34 1p1bD1 PHE 224 H -0.19 -0.10 0.12 -0.55 8.34 7.61 1p1bD1 PHE 224 HA -0.05 0.18 0.59 -0.75 4.62 4.59 1p1bD1 PHE 224 HB2 -0.27 -0.02 0.14 -0.04 3.15 2.95 1p1bD1 PHE 224 HB3 0.01 0.02 0.11 -0.04 3.06 3.17 1p1bD1 PHE 224 HD2 0.02 0.16 0.06 -0.04 7.28 7.47 1p1bD1 PHE 224 HE2 0.00 -0.04 0.02 -0.04 7.38 7.32 1p1bD1 PHE 224 HZ 0.00 0.12 0.01 -0.04 7.32 7.41 1p1bD1 PRO 225 HA -0.07 0.25 0.65 -0.51 4.44 4.75 1p1bD1 PRO 225 HB2 -0.17 -0.06 0.12 -0.04 2.28 2.12 1p1bD1 PRO 225 HB3 -0.17 0.04 0.14 -0.04 2.02 1.99 1p1bD1 PRO 225 HG2 -0.58 -0.02 0.04 -0.04 2.03 1.43 1p1bD1 PRO 225 HG3 -0.33 0.04 0.11 -0.04 2.03 1.80 1p1bD1 PRO 225 HD2 -1.80 0.05 0.25 -0.04 3.68 2.14 1p1bD1 PRO 225 HD3 -0.37 0.24 0.29 -0.04 3.65 3.77 1p1bD1 GLN 226 H 0.10 0.14 -0.37 -0.55 8.47 7.80 1p1bD1 GLN 226 HA 0.07 0.01 0.89 -0.75 4.36 4.57 1p1bD1 GLN 226 HB2 0.09 0.07 0.03 -0.04 2.15 2.30 1p1bD1 GLN 226 HB3 -0.00 0.01 -0.04 -0.04 2.02 1.95 1p1bD1 GLN 226 HG2 -0.33 -0.05 -0.15 -0.04 2.40 1.83 1p1bD1 GLN 226 HG3 0.43 -0.07 -0.09 -0.04 2.39 2.62 1p1bD1 GLN 226 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 1p1bD1 GLN 226 HE22 -0.02 0.07 -0.13 -0.04 7.69 7.56 1p1bD1 MET 227 H 0.07 0.54 0.27 -0.55 8.47 8.81 1p1bD1 MET 227 HA 0.06 0.14 0.88 -0.75 4.52 4.85 1p1bD1 MET 227 HB2 -0.06 -0.01 -0.05 -0.04 2.15 2.00 1p1bD1 MET 227 HB3 -0.87 -0.02 0.04 -0.04 2.03 1.15 1p1bD1 MET 227 HG2 -0.01 0.02 -0.24 -0.04 2.63 2.35 1p1bD1 MET 227 HG3 -0.18 -0.04 -0.12 -0.04 2.56 2.17 1p1bD1 MET 227 HE3 -1.21 -0.02 -0.03 -0.04 2.10 0.80 1p1bD1 ILE 228 H 0.07 0.20 0.17 -0.55 8.25 8.13 1p1bD1 ILE 228 HA 0.01 0.26 0.90 -0.75 4.18 4.60 1p1bD1 ILE 228 HB -0.12 -0.04 -0.19 -0.04 1.89 1.51 1p1bD1 ILE 228 HG12 -0.47 0.01 -0.32 -0.04 1.49 0.67 1p1bD1 ILE 228 HG13 -0.22 -0.01 -0.21 -0.04 1.21 0.74 1p1bD1 ILE 228 HG23 -0.33 0.00 -0.01 -0.04 0.93 0.55 1p1bD1 ILE 228 HD13 -0.33 0.00 -0.24 -0.04 0.88 0.27 1p1bD1 THR 229 H -0.00 0.52 0.21 -0.55 8.28 8.46 1p1bD1 THR 229 HA 0.14 0.22 0.97 -0.75 4.39 4.96 1p1bD1 THR 229 HB 0.01 -0.02 0.16 -0.04 4.32 4.43 1p1bD1 THR 229 HG23 -0.04 0.03 -0.21 -0.04 1.22 0.95 1p1bD1 PRO 230 HA -0.24 0.18 0.78 -0.51 4.44 4.66 1p1bD1 PRO 230 HB2 0.10 0.05 0.04 -0.04 2.28 2.42 1p1bD1 PRO 230 HB3 0.16 0.00 0.05 -0.04 2.02 2.19 1p1bD1 PRO 230 HG2 -0.51 -0.04 0.09 -0.04 2.03 1.54 1p1bD1 PRO 230 HG3 0.21 -0.04 0.02 -0.04 2.03 2.17 1p1bD1 PRO 230 HD2 -0.02 0.04 0.39 -0.04 3.68 4.04 1p1bD1 PRO 230 HD3 0.16 0.22 0.35 -0.04 3.65 4.34 1p1bD1 LEU 231 H -0.08 0.64 0.23 -0.55 8.37 8.62 1p1bD1 LEU 231 HA -0.01 0.19 0.79 -0.75 4.35 4.57 1p1bD1 LEU 231 HB2 -0.03 -0.08 0.10 -0.04 1.64 1.59 1p1bD1 LEU 231 HB3 -0.02 0.07 -0.00 -0.04 1.64 1.66 1p1bD1 LEU 231 HG -0.05 -0.04 -0.51 -0.04 1.64 0.99 1p1bD1 LEU 231 HD13 -0.04 -0.03 -0.18 -0.04 0.93 0.65 1p1bD1 LEU 231 HD23 -0.02 0.03 -0.11 -0.04 0.89 0.74 1p1bD1 VAL 232 H -0.00 0.60 0.13 -0.55 8.24 8.41 1p1bD1 VAL 232 HA -0.06 0.28 0.95 -0.75 4.13 4.54 1p1bD1 VAL 232 HB -0.24 0.00 0.16 -0.04 2.12 2.00 1p1bD1 VAL 232 HG13 -0.85 -0.01 -0.22 -0.04 0.97 -0.15 1p1bD1 VAL 232 HG23 0.09 -0.03 -0.15 -0.04 0.95 0.83 1p1bD1 THR 233 H 0.01 0.68 0.26 -0.55 8.28 8.68 1p1bD1 THR 233 HA 0.03 0.30 0.86 -0.75 4.39 4.84 1p1bD1 THR 233 HB 0.05 -0.01 0.15 -0.04 4.32 4.47 1p1bD1 THR 233 HG23 0.06 -0.01 -0.24 -0.04 1.22 0.99 1p1bD1 LYS 234 H 0.08 0.83 0.19 -0.55 8.42 8.97 1p1bD1 LYS 234 HA 0.20 0.02 0.66 -0.75 4.32 4.45 1p1bD1 LYS 234 HB2 0.07 0.00 -0.05 -0.04 1.87 1.85 1p1bD1 LYS 234 HB3 0.00 0.13 0.09 -0.04 1.79 1.97 1p1bD1 LYS 234 HG2 -0.16 0.17 -0.46 -0.04 1.46 0.97 1p1bD1 LYS 234 HG3 -0.15 -0.20 -0.36 -0.04 1.46 0.71 1p1bD1 LYS 234 HD2 -0.94 -0.12 -0.02 -0.04 1.69 0.56 1p1bD1 LYS 234 HD3 -0.58 0.20 0.01 -0.04 1.68 1.27 1p1bD1 LYS 234 HE2 -0.40 -0.20 -0.06 -0.04 2.99 2.29 1p1bD1 LYS 234 HE3 -1.56 -0.04 -0.04 -0.04 2.99 1.32 1p1bD1 HIS 235 H 0.11 0.14 0.07 -0.55 8.41 8.19 1p1bD1 HIS 235 HA 0.02 0.16 0.36 -0.75 4.63 4.41 1p1bD1 HIS 235 HB2 0.07 -0.00 0.06 -0.04 3.26 3.35 1p1bD1 HIS 235 HB3 0.03 0.05 0.10 -0.04 3.20 3.34 1p1bD1 HIS 235 HD2 0.03 0.03 0.00 -0.04 6.97 6.98 1p1bD1 HIS 235 HE1 0.02 -0.02 0.01 -0.04 7.75 7.72