============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 27 1.000 77.048 8.631 -3.449 -99.200 -91.000 PHE 29 1.000 73.598 6.769 -8.260 -99.200 -91.000 TYR 32 0.840 75.285 5.246 0.256 -99.200 -91.000 HIS 35 0.900 64.336 10.113 0.211 -99.200 -91.000 TRP 36 1.040 64.210 13.055 -7.773 -99.200 -91.000 TRP6 36 1.020 65.593 14.871 -8.358 -99.200 -91.000 TRP 47 1.040 59.844 12.159 -0.154 -99.200 -91.000 TRP6 47 1.020 58.064 10.679 -0.554 -99.200 -91.000 TYR 53 0.840 70.179 -2.272 -3.879 -99.200 -91.000 TYR 59 0.840 57.281 2.506 -1.069 -99.200 -91.000 TYR 60 0.840 56.582 7.835 -8.178 -99.200 -91.000 PHE 68 1.000 56.522 15.400 -10.566 -99.200 -91.000 TYR 80 0.840 68.484 9.846 -15.958 -99.200 -91.000 TYR 94 0.840 61.096 19.948 -9.213 -99.200 -91.000 TYR 95 0.840 67.293 22.263 -2.541 -99.200 -91.000 TYR 109 0.840 76.885 13.591 2.343 -99.200 -91.000 TRP 110 1.040 69.248 17.042 1.600 -99.200 -91.000 TRP6 110 1.020 66.965 17.557 1.281 -99.200 -91.000 PHE 129 1.000 45.974 49.185 -12.492 -99.200 -91.000 TYR 146 0.840 56.694 42.121 -13.756 -99.200 -91.000 PHE 147 1.000 58.566 34.539 -18.544 -99.200 -91.000 TRP 155 1.040 58.744 55.534 -5.310 -99.200 -91.000 TRP6 155 1.020 56.454 56.084 -5.066 -99.200 -91.000 HIS 165 0.900 62.226 46.744 0.839 -99.200 -91.000 PHE 167 1.000 57.013 45.687 0.328 -99.200 -91.000 TYR 177 0.840 58.191 35.937 -12.524 -99.200 -91.000 TYR 195 0.840 53.809 63.769 -2.455 -99.200 -91.000 HIS 201 0.900 58.897 44.092 -17.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d69H1 GLY 1 HA2 -0.01 -0.02 0.16 -0.51 4.01 3.63 3d69H1 GLY 1 HA3 -0.01 -0.09 0.17 -0.51 4.01 3.57 3d69H1 VAL 2 H -0.07 0.14 0.10 -0.55 8.24 7.86 3d69H1 VAL 2 HA 0.00 0.13 0.32 -0.75 4.13 3.84 3d69H1 VAL 2 HB -0.32 -0.02 -0.12 -0.04 2.12 1.62 3d69H1 VAL 2 HG13 -0.50 -0.04 -0.00 -0.04 0.97 0.39 3d69H1 VAL 2 HG23 -0.43 0.01 0.08 -0.04 0.95 0.57 3d69H1 GLN 3 H 0.01 0.23 0.16 -0.55 8.47 8.32 3d69H1 GLN 3 HA -0.02 0.03 0.57 -0.75 4.36 4.19 3d69H1 GLN 3 HB2 -0.07 -0.12 -0.12 -0.04 2.15 1.81 3d69H1 GLN 3 HB3 -0.04 -0.03 -0.10 -0.04 2.02 1.81 3d69H1 GLN 3 HG2 -0.03 0.80 -0.20 -0.04 2.40 2.93 3d69H1 GLN 3 HG3 -0.04 -0.01 -0.19 -0.04 2.39 2.11 3d69H1 GLN 3 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.84 3d69H1 GLN 3 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.58 3d69H1 LEU 4 H 0.01 0.24 0.11 -0.55 8.37 8.19 3d69H1 LEU 4 HA -0.04 0.47 0.91 -0.75 4.35 4.94 3d69H1 LEU 4 HB2 0.07 -0.06 -0.09 -0.04 1.64 1.52 3d69H1 LEU 4 HB3 0.02 -0.01 -0.09 -0.04 1.64 1.52 3d69H1 LEU 4 HG 0.07 -0.11 -0.57 -0.04 1.64 0.98 3d69H1 LEU 4 HD13 0.05 -0.02 -0.25 -0.04 0.93 0.67 3d69H1 LEU 4 HD23 0.02 0.06 0.03 -0.04 0.89 0.96 3d69H1 VAL 5 H -0.03 0.47 0.23 -0.55 8.24 8.37 3d69H1 VAL 5 HA 0.06 0.15 0.90 -0.75 4.13 4.48 3d69H1 VAL 5 HB 0.03 0.07 0.11 -0.04 2.12 2.29 3d69H1 VAL 5 HG13 0.00 0.02 -0.22 -0.04 0.97 0.73 3d69H1 VAL 5 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 3d69H1 GLU 6 H 0.10 0.26 0.11 -0.55 8.60 8.51 3d69H1 GLU 6 HA 0.12 0.19 0.85 -0.75 4.29 4.69 3d69H1 GLU 6 HB2 0.17 0.06 -0.15 -0.04 2.09 2.13 3d69H1 GLU 6 HB3 0.25 -0.02 -0.02 -0.04 1.99 2.17 3d69H1 GLU 6 HG2 0.44 0.15 -0.02 -0.04 2.34 2.87 3d69H1 GLU 6 HG3 0.18 -0.02 -0.11 -0.04 2.34 2.35 3d69H1 SER 7 H 0.12 0.33 0.32 -0.55 8.46 8.69 3d69H1 SER 7 HA 0.06 0.05 0.59 -0.75 4.49 4.44 3d69H1 SER 7 HB2 0.05 0.07 -0.00 -0.04 3.95 4.03 3d69H1 SER 7 HB3 0.04 -0.06 0.11 -0.04 3.93 3.98 3d69H1 GLY 8 H 0.04 0.12 0.24 -0.55 8.43 8.28 3d69H1 GLY 8 HA2 0.02 0.04 0.33 -0.51 4.01 3.88 3d69H1 GLY 8 HA3 0.01 0.23 0.94 -0.51 4.01 4.68 3d69H1 GLY 9 H 0.04 -0.06 0.12 -0.55 8.43 7.98 3d69H1 GLY 9 HA2 0.03 0.12 0.73 -0.51 4.01 4.37 3d69H1 GLY 9 HA3 0.05 0.08 0.19 -0.51 4.01 3.83 3d69H1 GLY 10 H 0.05 0.15 0.17 -0.55 8.43 8.25 3d69H1 GLY 10 HA2 0.06 0.07 0.45 -0.51 4.01 4.07 3d69H1 GLY 10 HA3 0.04 0.01 0.40 -0.51 4.01 3.95 3d69H1 VAL 11 H 0.06 0.23 0.19 -0.55 8.24 8.17 3d69H1 VAL 11 HA 0.09 0.31 1.14 -0.75 4.13 4.92 3d69H1 VAL 11 HB 0.10 -0.01 0.04 -0.04 2.12 2.21 3d69H1 VAL 11 HG13 0.17 0.01 -0.09 -0.04 0.97 1.03 3d69H1 VAL 11 HG23 0.17 -0.00 -0.14 -0.04 0.95 0.94 3d69H1 VAL 12 H 0.04 0.78 0.45 -0.55 8.24 8.96 3d69H1 VAL 12 HA 0.00 0.15 1.03 -0.75 4.13 4.56 3d69H1 VAL 12 HB -0.01 0.03 -0.01 -0.04 2.12 2.09 3d69H1 VAL 12 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.66 3d69H1 VAL 12 HG23 0.01 -0.02 -0.12 -0.04 0.95 0.78 3d69H1 GLN 13 H -0.02 0.06 0.20 -0.55 8.47 8.17 3d69H1 GLN 13 HA -0.04 0.44 0.37 -0.75 4.36 4.38 3d69H1 GLN 13 HB2 -0.02 -0.05 0.10 -0.04 2.15 2.13 3d69H1 GLN 13 HB3 -0.03 -0.00 0.16 -0.04 2.02 2.11 3d69H1 GLN 13 HG2 -0.05 0.15 0.17 -0.04 2.40 2.63 3d69H1 GLN 13 HG3 -0.03 -0.07 0.17 -0.04 2.39 2.41 3d69H1 GLN 13 HE21 -0.04 -0.05 0.06 -0.04 6.97 6.89 3d69H1 GLN 13 HE22 -0.06 0.13 0.07 -0.04 7.69 7.79 3d69H1 PRO 14 HA 0.00 0.15 0.46 -0.51 4.44 4.55 3d69H1 PRO 14 HB2 -0.01 0.01 0.03 -0.04 2.28 2.26 3d69H1 PRO 14 HB3 -0.01 0.01 0.09 -0.04 2.02 2.08 3d69H1 PRO 14 HG2 -0.02 0.02 0.04 -0.04 2.03 2.03 3d69H1 PRO 14 HG3 -0.01 0.04 0.01 -0.04 2.03 2.03 3d69H1 PRO 14 HD2 -0.03 0.09 0.12 -0.04 3.68 3.82 3d69H1 PRO 14 HD3 -0.03 0.08 -0.33 -0.04 3.65 3.33 3d69H1 GLY 15 H 0.01 0.40 0.11 -0.55 8.43 8.40 3d69H1 GLY 15 HA2 0.00 -0.20 0.40 -0.51 4.01 3.70 3d69H1 GLY 15 HA3 -0.00 0.06 0.32 -0.51 4.01 3.88 3d69H1 ARG 16 H -0.01 0.35 -0.62 -0.55 8.46 7.64 3d69H1 ARG 16 HA -0.02 0.10 0.52 -0.75 4.34 4.20 3d69H1 ARG 16 HB2 -0.02 0.16 0.04 -0.04 1.90 2.05 3d69H1 ARG 16 HB3 -0.02 -0.02 0.22 -0.04 1.80 1.93 3d69H1 ARG 16 HG2 -0.02 -0.00 0.13 -0.04 1.67 1.74 3d69H1 ARG 16 HG3 -0.02 0.00 0.12 -0.04 1.67 1.73 3d69H1 ARG 16 HD2 -0.02 0.06 -0.01 -0.04 3.22 3.21 3d69H1 ARG 16 HD3 -0.02 -0.03 0.06 -0.04 3.22 3.19 3d69H1 SER 17 H -0.03 0.21 0.21 -0.55 8.46 8.30 3d69H1 SER 17 HA -0.05 0.24 0.88 -0.75 4.49 4.80 3d69H1 SER 17 HB2 -0.03 -0.05 -0.07 -0.04 3.95 3.75 3d69H1 SER 17 HB3 -0.05 -0.01 -0.05 -0.04 3.93 3.78 3d69H1 LEU 18 H -0.10 0.37 0.21 -0.55 8.37 8.30 3d69H1 LEU 18 HA -0.07 -0.01 0.45 -0.75 4.35 3.97 3d69H1 LEU 18 HB2 -0.06 0.22 -0.26 -0.04 1.64 1.49 3d69H1 LEU 18 HB3 -0.12 -0.05 -0.13 -0.04 1.64 1.30 3d69H1 LEU 18 HG -0.08 0.03 -0.03 -0.04 1.64 1.52 3d69H1 LEU 18 HD13 -0.03 -0.01 0.06 -0.04 0.93 0.91 3d69H1 LEU 18 HD23 -0.06 0.00 -0.13 -0.04 0.89 0.66 3d69H1 ARG 19 H -0.08 0.20 0.19 -0.55 8.46 8.22 3d69H1 ARG 19 HA -0.21 0.22 1.20 -0.75 4.34 4.80 3d69H1 ARG 19 HB2 -0.06 0.06 -0.01 -0.04 1.90 1.86 3d69H1 ARG 19 HB3 -0.12 -0.09 0.07 -0.04 1.80 1.61 3d69H1 ARG 19 HG2 -0.09 -0.02 -0.04 -0.04 1.67 1.48 3d69H1 ARG 19 HG3 -0.07 -0.06 0.13 -0.04 1.67 1.63 3d69H1 ARG 19 HD2 -0.12 -0.01 -0.10 -0.04 3.22 2.95 3d69H1 ARG 19 HD3 -0.10 -0.02 -0.04 -0.04 3.22 3.01 3d69H1 LEU 20 H -0.23 0.37 0.31 -0.55 8.37 8.28 3d69H1 LEU 20 HA -0.01 0.23 0.98 -0.75 4.35 4.80 3d69H1 LEU 20 HB2 -0.29 -0.06 -0.04 -0.04 1.64 1.20 3d69H1 LEU 20 HB3 -0.03 0.04 0.04 -0.04 1.64 1.64 3d69H1 LEU 20 HG -0.48 -0.00 -0.03 -0.04 1.64 1.08 3d69H1 LEU 20 HD13 -0.63 -0.01 -0.15 -0.04 0.93 0.09 3d69H1 LEU 20 HD23 -0.14 -0.05 -0.40 -0.04 0.89 0.26 3d69H1 SER 21 H 0.12 0.63 0.39 -0.55 8.46 9.06 3d69H1 SER 21 HA 0.11 0.31 1.07 -0.75 4.49 5.23 3d69H1 SER 21 HB2 -0.02 -0.02 -0.07 -0.04 3.95 3.81 3d69H1 SER 21 HB3 0.32 -0.00 -0.07 -0.04 3.93 4.13 3d69H1 CYS 22 H -0.04 0.81 0.35 -0.55 8.50 9.06 3d69H1 CYS 22 HA 0.00 0.28 1.03 -0.75 4.58 5.14 3d69H1 CYS 22 HB2 -0.04 -0.03 -0.09 -0.04 2.97 2.77 3d69H1 CYS 22 HB3 -0.17 -0.04 0.09 -0.04 2.97 2.80 3d69H1 ALA 23 H -0.08 0.53 0.31 -0.55 8.40 8.61 3d69H1 ALA 23 HA -0.28 0.18 1.00 -0.75 4.34 4.48 3d69H1 ALA 23 HB3 -0.12 0.01 0.10 -0.04 1.41 1.36 3d69H1 ALA 24 H -0.54 0.51 0.36 -0.55 8.40 8.18 3d69H1 ALA 24 HA -0.20 0.29 0.97 -0.75 4.34 4.65 3d69H1 ALA 24 HB3 -0.68 -0.03 0.06 -0.04 1.41 0.71 3d69H1 SER 25 H -0.31 0.31 0.34 -0.55 8.46 8.25 3d69H1 SER 25 HA -0.30 0.04 0.59 -0.75 4.49 4.07 3d69H1 SER 25 HB2 -0.14 0.04 0.08 -0.04 3.95 3.89 3d69H1 SER 25 HB3 -0.13 0.03 -0.32 -0.04 3.93 3.47 3d69H1 GLY 26 H -0.12 0.15 0.11 -0.55 8.43 8.02 3d69H1 GLY 26 HA2 -0.01 0.04 0.23 -0.51 4.01 3.75 3d69H1 GLY 26 HA3 0.02 0.12 0.02 -0.51 4.01 3.66 3d69H1 PHE 27 H -0.29 0.17 -0.19 -0.55 8.34 7.48 3d69H1 PHE 27 HA 0.05 0.14 0.38 -0.75 4.62 4.43 3d69H1 PHE 27 HB2 0.13 -0.12 0.03 -0.04 3.15 3.15 3d69H1 PHE 27 HB3 -0.04 0.21 -0.06 -0.04 3.06 3.13 3d69H1 PHE 27 HD2 0.03 0.03 -0.48 -0.04 7.28 6.82 3d69H1 PHE 27 HE2 0.07 0.05 -0.02 -0.04 7.38 7.45 3d69H1 PHE 27 HZ -0.00 0.05 -0.05 -0.04 7.32 7.27 3d69H1 THR 28 H 0.43 0.22 0.03 -0.55 8.28 8.41 3d69H1 THR 28 HA 0.14 0.15 0.61 -0.75 4.39 4.54 3d69H1 THR 28 HB 0.13 -0.02 0.16 -0.04 4.32 4.55 3d69H1 THR 28 HG23 0.09 0.03 0.02 -0.04 1.22 1.31 3d69H1 PHE 29 H 0.08 0.64 -0.14 -0.55 8.34 8.37 3d69H1 PHE 29 HA 0.54 0.04 0.28 -0.75 4.62 4.73 3d69H1 PHE 29 HB2 -0.60 0.00 0.00 -0.04 3.15 2.52 3d69H1 PHE 29 HB3 -0.15 0.01 0.07 -0.04 3.06 2.95 3d69H1 PHE 29 HD2 0.11 -0.03 -0.07 -0.04 7.28 7.25 3d69H1 PHE 29 HE2 -0.01 -0.04 -0.26 -0.04 7.38 7.03 3d69H1 PHE 29 HZ -0.05 0.02 -0.35 -0.04 7.32 6.90 3d69H1 SER 30 H 0.12 0.01 -0.47 -0.55 8.46 7.58 3d69H1 SER 30 HA -0.16 0.10 0.31 -0.75 4.49 3.98 3d69H1 SER 30 HB2 0.06 -0.01 -0.09 -0.04 3.95 3.86 3d69H1 SER 30 HB3 0.02 0.02 0.05 -0.04 3.93 3.97 3d69H1 THR 31 H 0.13 0.58 -0.42 -0.55 8.28 8.01 3d69H1 THR 31 HA 0.21 0.16 0.96 -0.75 4.39 4.98 3d69H1 THR 31 HB -0.17 -0.05 0.09 -0.04 4.32 4.15 3d69H1 THR 31 HG23 0.04 -0.02 -0.12 -0.04 1.22 1.08 3d69H1 TYR 32 H 0.26 0.19 -0.00 -0.55 8.29 8.19 3d69H1 TYR 32 HA -0.02 0.11 0.84 -0.75 4.56 4.72 3d69H1 TYR 32 HB2 0.15 -0.03 0.09 -0.04 3.06 3.23 3d69H1 TYR 32 HB3 -0.01 0.15 0.05 -0.04 2.98 3.13 3d69H1 TYR 32 HD2 0.10 0.27 -0.14 -0.04 7.15 7.34 3d69H1 TYR 32 HE2 0.01 -0.20 -0.01 -0.04 6.85 6.61 3d69H1 ALA 33 H 0.09 0.14 0.19 -0.55 8.40 8.28 3d69H1 ALA 33 HA 0.02 0.13 0.42 -0.75 4.34 4.16 3d69H1 ALA 33 HB3 -0.00 0.00 0.13 -0.04 1.41 1.50 3d69H1 MET 34 H -0.07 0.55 0.32 -0.55 8.47 8.72 3d69H1 MET 34 HA -0.03 0.13 1.08 -0.75 4.52 4.94 3d69H1 MET 34 HB2 -0.05 -0.03 0.02 -0.04 2.15 2.04 3d69H1 MET 34 HB3 -0.15 0.04 0.03 -0.04 2.03 1.90 3d69H1 MET 34 HG2 0.04 0.11 -0.53 -0.04 2.63 2.21 3d69H1 MET 34 HG3 0.23 -0.03 -0.15 -0.04 2.56 2.57 3d69H1 MET 34 HE3 0.06 -0.01 -0.18 -0.04 2.10 1.93 3d69H1 HIS 35 H -0.11 0.91 0.43 -0.55 8.41 9.09 3d69H1 HIS 35 HA 0.05 0.25 1.16 -0.75 4.63 5.34 3d69H1 HIS 35 HB2 -0.24 0.06 -0.03 -0.04 3.26 3.01 3d69H1 HIS 35 HB3 -0.02 -0.06 -0.05 -0.04 3.20 3.03 3d69H1 HIS 35 HD2 -0.06 -0.05 -0.34 -0.04 6.97 6.48 3d69H1 HIS 35 HE1 -0.11 -0.05 -0.12 -0.04 7.75 7.42 3d69H1 TRP 36 H 0.30 0.40 0.29 -0.55 7.97 8.42 3d69H1 TRP 36 HA 0.06 0.28 0.91 -0.75 4.62 5.12 3d69H1 TRP 36 HB2 -0.07 -0.13 0.08 -0.04 3.23 3.07 3d69H1 TRP 36 HB3 0.05 -0.01 -0.03 -0.04 3.23 3.21 3d69H1 TRP 36 HD1 -0.02 -0.08 -0.18 -0.04 7.22 6.89 3d69H1 TRP 36 HE1 0.01 0.44 -0.12 -0.04 10.20 10.48 3d69H1 TRP 36 HE3 0.16 0.15 -0.10 -0.04 7.59 7.76 3d69H1 TRP 36 HZ2 -0.01 0.01 -0.39 -0.04 7.44 7.01 3d69H1 TRP 36 HZ3 0.14 0.09 -0.57 -0.04 7.13 6.75 3d69H1 TRP 36 HH2 0.02 -0.05 -0.25 -0.04 7.19 6.87 3d69H1 VAL 37 H 0.47 0.71 0.23 -0.55 8.24 9.10 3d69H1 VAL 37 HA 0.28 0.15 1.12 -0.75 4.13 4.93 3d69H1 VAL 37 HB 0.39 -0.03 0.06 -0.04 2.12 2.50 3d69H1 VAL 37 HG13 0.57 0.03 -0.20 -0.04 0.97 1.33 3d69H1 VAL 37 HG23 0.20 -0.04 -0.25 -0.04 0.95 0.82 3d69H1 ARG 38 H 0.21 0.37 0.24 -0.55 8.46 8.73 3d69H1 ARG 38 HA 0.07 0.26 1.14 -0.75 4.34 5.06 3d69H1 ARG 38 HB2 -0.41 0.06 -0.00 -0.04 1.90 1.50 3d69H1 ARG 38 HB3 -0.12 -0.09 -0.05 -0.04 1.80 1.50 3d69H1 ARG 38 HG2 0.11 -0.06 -0.06 -0.04 1.67 1.62 3d69H1 ARG 38 HG3 0.04 -0.01 -0.13 -0.04 1.67 1.53 3d69H1 ARG 38 HD2 -0.04 0.15 -0.13 -0.04 3.22 3.16 3d69H1 ARG 38 HD3 0.23 -0.04 -0.12 -0.04 3.22 3.25 3d69H1 GLN 39 H -0.09 0.42 0.24 -0.55 8.47 8.49 3d69H1 GLN 39 HA 0.09 0.19 0.67 -0.75 4.36 4.56 3d69H1 GLN 39 HB2 0.29 -0.07 -0.26 -0.04 2.15 2.08 3d69H1 GLN 39 HB3 0.16 -0.11 0.10 -0.04 2.02 2.13 3d69H1 GLN 39 HG2 0.09 0.29 -0.26 -0.04 2.40 2.47 3d69H1 GLN 39 HG3 0.11 0.02 -0.44 -0.04 2.39 2.05 3d69H1 GLN 39 HE21 0.04 -0.09 -0.05 -0.04 6.97 6.83 3d69H1 GLN 39 HE22 0.06 0.10 -0.08 -0.04 7.69 7.73 3d69H1 ALA 40 H 0.03 0.16 -0.00 -0.55 8.40 8.04 3d69H1 ALA 40 HA -0.01 0.10 0.49 -0.75 4.34 4.17 3d69H1 ALA 40 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 3d69H1 PRO 41 HA 0.04 0.00 0.49 -0.51 4.44 4.45 3d69H1 PRO 41 HB2 0.04 -0.00 0.20 -0.04 2.28 2.47 3d69H1 PRO 41 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 3d69H1 PRO 41 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 3d69H1 PRO 41 HG3 0.05 0.02 0.06 -0.04 2.03 2.12 3d69H1 PRO 41 HD2 0.02 0.12 0.22 -0.04 3.68 4.00 3d69H1 PRO 41 HD3 0.01 0.21 0.15 -0.04 3.65 3.98 3d69H1 GLY 42 H 0.04 0.11 0.20 -0.55 8.43 8.24 3d69H1 GLY 42 HA2 0.04 -0.04 0.39 -0.51 4.01 3.88 3d69H1 GLY 42 HA3 0.04 0.01 0.31 -0.51 4.01 3.86 3d69H1 LYS 43 H 0.03 0.47 -0.65 -0.55 8.42 7.72 3d69H1 LYS 43 HA 0.03 -0.06 0.34 -0.75 4.32 3.87 3d69H1 LYS 43 HB2 0.03 -0.07 -0.08 -0.04 1.87 1.71 3d69H1 LYS 43 HB3 0.04 0.00 0.04 -0.04 1.79 1.83 3d69H1 LYS 43 HG2 0.03 0.10 0.05 -0.04 1.46 1.60 3d69H1 LYS 43 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 3d69H1 LYS 43 HD2 0.03 -0.02 0.04 -0.04 1.69 1.70 3d69H1 LYS 43 HD3 0.03 -0.02 0.05 -0.04 1.68 1.69 3d69H1 LYS 43 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 3d69H1 LYS 43 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 3d69H1 GLY 44 H 0.04 -0.01 0.13 -0.55 8.43 8.05 3d69H1 GLY 44 HA2 0.04 0.08 0.43 -0.51 4.01 4.05 3d69H1 GLY 44 HA3 0.04 -0.02 0.37 -0.51 4.01 3.89 3d69H1 LEU 45 H 0.06 0.01 0.15 -0.55 8.37 8.04 3d69H1 LEU 45 HA 0.15 0.19 0.51 -0.75 4.35 4.44 3d69H1 LEU 45 HB2 0.13 -0.07 0.01 -0.04 1.64 1.67 3d69H1 LEU 45 HB3 0.25 0.01 0.01 -0.04 1.64 1.87 3d69H1 LEU 45 HG -0.00 -0.03 0.05 -0.04 1.64 1.62 3d69H1 LEU 45 HD13 -0.14 -0.01 -0.05 -0.04 0.93 0.69 3d69H1 LEU 45 HD23 0.11 0.02 -0.09 -0.04 0.89 0.88 3d69H1 GLU 46 H 0.21 0.63 0.30 -0.55 8.60 9.19 3d69H1 GLU 46 HA 0.18 0.05 0.68 -0.75 4.29 4.45 3d69H1 GLU 46 HB2 0.10 0.08 -0.14 -0.04 2.09 2.09 3d69H1 GLU 46 HB3 0.11 -0.03 0.02 -0.04 1.99 2.04 3d69H1 GLU 46 HG2 0.14 0.14 -0.05 -0.04 2.34 2.53 3d69H1 GLU 46 HG3 0.11 -0.03 0.05 -0.04 2.34 2.43 3d69H1 TRP 47 H 0.38 0.12 0.13 -0.55 7.97 8.05 3d69H1 TRP 47 HA 0.19 0.11 0.76 -0.75 4.62 4.92 3d69H1 TRP 47 HB2 0.13 0.00 0.05 -0.04 3.23 3.37 3d69H1 TRP 47 HB3 0.11 -0.02 0.08 -0.04 3.23 3.36 3d69H1 TRP 47 HD1 0.17 -0.02 -0.00 -0.04 7.22 7.32 3d69H1 TRP 47 HE1 0.50 0.15 -0.05 -0.04 10.20 10.76 3d69H1 TRP 47 HE3 0.10 -0.06 -0.18 -0.04 7.59 7.41 3d69H1 TRP 47 HZ2 0.07 -0.02 -0.37 -0.04 7.44 7.07 3d69H1 TRP 47 HZ3 0.10 -0.05 -0.26 -0.04 7.13 6.87 3d69H1 TRP 47 HH2 0.14 -0.03 -0.37 -0.04 7.19 6.89 3d69H1 VAL 48 H -0.60 0.60 0.43 -0.55 8.24 8.12 3d69H1 VAL 48 HA -0.37 0.12 0.94 -0.75 4.13 4.06 3d69H1 VAL 48 HB -0.03 0.01 0.19 -0.04 2.12 2.25 3d69H1 VAL 48 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.77 3d69H1 VAL 48 HG23 0.13 0.00 -0.15 -0.04 0.95 0.89 3d69H1 ALA 49 H -0.51 0.22 0.33 -0.55 8.40 7.90 3d69H1 ALA 49 HA -0.95 0.21 0.74 -0.75 4.34 3.59 3d69H1 ALA 49 HB3 -0.42 -0.03 0.03 -0.04 1.41 0.96 3d69H1 ILE 50 H -0.06 0.39 0.31 -0.55 8.25 8.35 3d69H1 ILE 50 HA -0.07 0.28 0.79 -0.75 4.18 4.44 3d69H1 ILE 50 HB 0.08 0.06 -0.11 -0.04 1.89 1.88 3d69H1 ILE 50 HG12 -0.19 -0.06 -0.27 -0.04 1.49 0.92 3d69H1 ILE 50 HG13 -0.51 0.44 0.11 -0.04 1.21 1.21 3d69H1 ILE 50 HG23 0.24 -0.03 -0.05 -0.04 0.93 1.06 3d69H1 ILE 50 HD13 -0.47 -0.04 -0.13 -0.04 0.88 0.21 3d69H1 ILE 51 H -0.10 0.54 0.35 -0.55 8.25 8.49 3d69H1 ILE 51 HA -0.10 0.15 1.10 -0.75 4.18 4.58 3d69H1 ILE 51 HB -0.01 -0.01 -0.14 -0.04 1.89 1.69 3d69H1 ILE 51 HG12 -0.04 0.26 -0.17 -0.04 1.49 1.50 3d69H1 ILE 51 HG13 -0.03 -0.01 -0.09 -0.04 1.21 1.05 3d69H1 ILE 51 HG23 0.00 0.01 -0.04 -0.04 0.93 0.86 3d69H1 ILE 51 HD13 0.03 0.04 -0.14 -0.04 0.88 0.77 3d69H1 SER 52 H -0.08 0.51 0.22 -0.55 8.46 8.57 3d69H1 SER 52 HA 0.00 0.08 0.52 -0.75 4.49 4.34 3d69H1 SER 52 HB2 0.07 -0.14 0.16 -0.04 3.95 4.00 3d69H1 SER 52 HB3 -0.01 0.06 0.16 -0.04 3.93 4.10 3d69H1 TYR 52 H 0.37 0.11 0.11 -0.55 8.29 8.33 3d69H1 TYR 52 HA -0.13 0.34 0.24 -0.75 4.56 4.26 3d69H1 TYR 52 HB2 -0.11 0.07 -0.34 -0.04 3.06 2.64 3d69H1 TYR 52 HB3 -0.09 0.04 -0.24 -0.04 2.98 2.66 3d69H1 TYR 52 HD2 -0.07 0.06 0.14 -0.04 7.15 7.24 3d69H1 TYR 52 HE2 -0.05 -0.02 0.04 -0.04 6.85 6.78 3d69H1 ASP 53 H -1.04 -0.02 -0.05 -0.55 8.40 6.74 3d69H1 ASP 53 HA -0.53 0.21 0.50 -0.75 4.63 4.06 3d69H1 ASP 53 HB2 -0.40 0.05 0.12 -0.04 2.71 2.43 3d69H1 ASP 53 HB3 -1.35 0.03 0.10 -0.04 2.70 1.44 3d69H1 GLY 54 H -0.19 0.06 -0.79 -0.55 8.43 6.96 3d69H1 GLY 54 HA2 -0.06 0.10 0.14 -0.51 4.01 3.68 3d69H1 GLY 54 HA3 -0.07 0.14 0.50 -0.51 4.01 4.07 3d69H1 SER 55 H -0.11 -0.11 -0.23 -0.55 8.46 7.45 3d69H1 SER 55 HA -0.03 0.18 0.55 -0.75 4.49 4.44 3d69H1 SER 55 HB2 -0.05 -0.12 0.15 -0.04 3.95 3.89 3d69H1 SER 55 HB3 -0.02 0.02 0.08 -0.04 3.93 3.97 3d69H1 LYS 56 H -0.04 -0.00 0.13 -0.55 8.42 7.95 3d69H1 LYS 56 HA -0.00 0.22 0.71 -0.75 4.32 4.50 3d69H1 LYS 56 HB2 -0.08 0.06 0.06 -0.04 1.87 1.86 3d69H1 LYS 56 HB3 0.00 0.02 0.09 -0.04 1.79 1.85 3d69H1 LYS 56 HG2 -0.03 -0.04 0.09 -0.04 1.46 1.45 3d69H1 LYS 56 HG3 -0.11 -0.08 0.03 -0.04 1.46 1.26 3d69H1 LYS 56 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 3d69H1 LYS 56 HD3 -0.27 0.03 -0.10 -0.04 1.68 1.29 3d69H1 LYS 56 HE2 0.07 0.04 -0.00 -0.04 2.99 3.06 3d69H1 LYS 56 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 3d69H1 LYS 57 H -0.01 0.34 0.28 -0.55 8.42 8.48 3d69H1 LYS 57 HA -0.21 0.18 0.82 -0.75 4.32 4.35 3d69H1 LYS 57 HB2 -0.10 0.04 0.04 -0.04 1.87 1.81 3d69H1 LYS 57 HB3 -0.03 0.01 -0.13 -0.04 1.79 1.59 3d69H1 LYS 57 HG2 0.10 -0.03 0.05 -0.04 1.46 1.53 3d69H1 LYS 57 HG3 0.25 -0.05 -0.12 -0.04 1.46 1.50 3d69H1 LYS 57 HD2 0.23 -0.06 0.00 -0.04 1.69 1.82 3d69H1 LYS 57 HD3 0.15 -0.00 0.01 -0.04 1.68 1.79 3d69H1 LYS 57 HE2 0.04 -0.08 -0.11 -0.04 2.99 2.81 3d69H1 LYS 57 HE3 0.06 0.13 -0.07 -0.04 2.99 3.07 3d69H1 TYR 58 H -0.02 0.52 0.35 -0.55 8.29 8.58 3d69H1 TYR 58 HA 0.19 0.15 1.00 -0.75 4.56 5.14 3d69H1 TYR 58 HB2 0.27 -0.02 0.06 -0.04 3.06 3.33 3d69H1 TYR 58 HB3 0.26 0.07 0.04 -0.04 2.98 3.31 3d69H1 TYR 58 HD2 0.09 0.10 -0.08 -0.04 7.15 7.23 3d69H1 TYR 58 HE2 0.04 -0.00 -0.06 -0.04 6.85 6.80 3d69H1 TYR 59 H 0.45 0.17 0.21 -0.55 8.29 8.57 3d69H1 TYR 59 HA -0.03 0.26 1.13 -0.75 4.56 5.17 3d69H1 TYR 59 HB2 0.07 -0.00 0.05 -0.04 3.06 3.13 3d69H1 TYR 59 HB3 -0.02 -0.06 0.14 -0.04 2.98 3.00 3d69H1 TYR 59 HD2 0.07 -0.02 -0.12 -0.04 7.15 7.04 3d69H1 TYR 59 HE2 0.09 0.00 -0.24 -0.04 6.85 6.66 3d69H1 ALA 60 H -0.01 0.19 0.30 -0.55 8.40 8.33 3d69H1 ALA 60 HA 0.28 0.18 0.73 -0.75 4.34 4.78 3d69H1 ALA 60 HB3 0.01 0.05 0.19 -0.04 1.41 1.61 3d69H1 ASP 61 H 0.11 0.24 0.16 -0.55 8.40 8.37 3d69H1 ASP 61 HA 0.04 0.10 0.49 -0.75 4.63 4.50 3d69H1 ASP 61 HB2 0.06 0.01 0.16 -0.04 2.71 2.90 3d69H1 ASP 61 HB3 0.05 0.02 0.12 -0.04 2.70 2.85 3d69H1 SER 62 H 0.00 -0.12 -1.38 -0.55 8.46 6.42 3d69H1 SER 62 HA -0.03 0.24 0.84 -0.75 4.49 4.79 3d69H1 SER 62 HB2 -0.08 0.01 0.01 -0.04 3.95 3.84 3d69H1 SER 62 HB3 -0.05 0.06 0.03 -0.04 3.93 3.92 3d69H1 VAL 63 H -0.09 0.12 0.13 -0.55 8.24 7.85 3d69H1 VAL 63 HA -0.26 0.32 0.99 -0.75 4.13 4.43 3d69H1 VAL 63 HB -0.70 -0.08 0.08 -0.04 2.12 1.38 3d69H1 VAL 63 HG13 -0.87 0.01 -0.18 -0.04 0.97 -0.11 3d69H1 VAL 63 HG23 -0.04 -0.02 -0.02 -0.04 0.95 0.84 3d69H1 LYS 64 H -0.04 0.26 0.14 -0.55 8.42 8.23 3d69H1 LYS 64 HA -0.18 -0.04 0.36 -0.75 4.32 3.71 3d69H1 LYS 64 HB2 -0.02 0.01 0.10 -0.04 1.87 1.92 3d69H1 LYS 64 HB3 -0.04 0.03 0.01 -0.04 1.79 1.76 3d69H1 LYS 64 HG2 0.07 -0.05 -0.03 -0.04 1.46 1.41 3d69H1 LYS 64 HG3 0.06 0.38 -0.04 -0.04 1.46 1.82 3d69H1 LYS 64 HD2 0.03 -0.00 0.00 -0.04 1.69 1.67 3d69H1 LYS 64 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 3d69H1 LYS 64 HE2 0.10 0.02 -0.09 -0.04 2.99 2.99 3d69H1 LYS 64 HE3 0.10 -0.08 -0.53 -0.04 2.99 2.44 3d69H1 GLY 65 H -0.24 0.12 0.18 -0.55 8.43 7.96 3d69H1 GLY 65 HA2 -0.09 -0.03 0.40 -0.51 4.01 3.78 3d69H1 GLY 65 HA3 -0.06 0.19 0.92 -0.51 4.01 4.56 3d69H1 ARG 66 H -0.02 0.43 -0.04 -0.55 8.46 8.28 3d69H1 ARG 66 HA 0.04 0.07 0.58 -0.75 4.34 4.28 3d69H1 ARG 66 HB2 0.10 -0.08 0.17 -0.04 1.90 2.05 3d69H1 ARG 66 HB3 0.18 0.24 0.17 -0.04 1.80 2.35 3d69H1 ARG 66 HG2 0.02 -0.02 0.07 -0.04 1.67 1.69 3d69H1 ARG 66 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 3d69H1 ARG 66 HD2 0.05 0.29 0.18 -0.04 3.22 3.71 3d69H1 ARG 66 HD3 0.00 -0.09 0.08 -0.04 3.22 3.18 3d69H1 PHE 67 H 0.17 0.20 0.02 -0.55 8.34 8.17 3d69H1 PHE 67 HA -0.06 0.39 0.94 -0.75 4.62 5.13 3d69H1 PHE 67 HB2 0.02 -0.08 -0.01 -0.04 3.15 3.04 3d69H1 PHE 67 HB3 0.08 -0.05 -0.11 -0.04 3.06 2.94 3d69H1 PHE 67 HD2 -0.07 -0.08 -0.29 -0.04 7.28 6.79 3d69H1 PHE 67 HE2 -0.05 0.02 -0.15 -0.04 7.38 7.16 3d69H1 PHE 67 HZ 0.01 0.03 -0.14 -0.04 7.32 7.18 3d69H1 THR 68 H -0.02 0.40 0.23 -0.55 8.28 8.34 3d69H1 THR 68 HA 0.16 0.11 0.72 -0.75 4.39 4.63 3d69H1 THR 68 HB -0.02 -0.06 0.12 -0.04 4.32 4.32 3d69H1 THR 68 HG23 0.05 -0.02 -0.21 -0.04 1.22 1.00 3d69H1 ILE 69 H 0.43 0.20 0.04 -0.55 8.25 8.37 3d69H1 ILE 69 HA 0.17 0.16 1.00 -0.75 4.18 4.75 3d69H1 ILE 69 HB 0.16 -0.06 -0.06 -0.04 1.89 1.89 3d69H1 ILE 69 HG12 0.15 0.00 -0.44 -0.04 1.49 1.16 3d69H1 ILE 69 HG13 0.38 0.33 0.06 -0.04 1.21 1.93 3d69H1 ILE 69 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.81 3d69H1 ILE 69 HD13 0.22 -0.04 -0.21 -0.04 0.88 0.81 3d69H1 SER 70 H 0.24 0.20 -0.07 -0.55 8.46 8.28 3d69H1 SER 70 HA 0.13 0.27 0.84 -0.75 4.49 4.97 3d69H1 SER 70 HB2 0.14 -0.07 0.08 -0.04 3.95 4.06 3d69H1 SER 70 HB3 0.10 0.05 -0.21 -0.04 3.93 3.84 3d69H1 ARG 71 H 0.17 0.25 0.10 -0.55 8.46 8.43 3d69H1 ARG 71 HA 0.20 0.00 0.54 -0.75 4.34 4.33 3d69H1 ARG 71 HB2 0.13 0.03 -0.03 -0.04 1.90 1.99 3d69H1 ARG 71 HB3 0.15 0.10 0.15 -0.04 1.80 2.15 3d69H1 ARG 71 HG2 0.07 -0.11 -0.45 -0.04 1.67 1.13 3d69H1 ARG 71 HG3 0.02 -0.02 -0.02 -0.04 1.67 1.61 3d69H1 ARG 71 HD2 -0.01 -0.03 -0.14 -0.04 3.22 3.01 3d69H1 ARG 71 HD3 -0.06 0.09 -0.12 -0.04 3.22 3.10 3d69H1 ASP 72 H 0.19 0.40 -0.00 -0.55 8.40 8.44 3d69H1 ASP 72 HA 0.13 0.20 0.80 -0.75 4.63 5.00 3d69H1 ASP 72 HB2 0.35 0.04 0.01 -0.04 2.71 3.07 3d69H1 ASP 72 HB3 0.22 0.02 0.14 -0.04 2.70 3.03 3d69H1 ASN 73 H 0.08 0.40 -0.27 -0.55 8.53 8.19 3d69H1 ASN 73 HA 0.20 0.06 0.23 -0.75 4.76 4.50 3d69H1 ASN 73 HB2 0.01 -0.06 0.03 -0.04 2.88 2.83 3d69H1 ASN 73 HB3 -0.00 -0.01 0.00 -0.04 2.79 2.74 3d69H1 ASN 73 HD21 -0.09 0.13 -0.07 -0.04 7.03 6.96 3d69H1 ASN 73 HD22 -0.03 -0.10 0.05 -0.04 7.74 7.62 3d69H1 SER 74 H 0.06 0.03 -0.47 -0.55 8.46 7.54 3d69H1 SER 74 HA 0.04 0.04 0.44 -0.75 4.49 4.25 3d69H1 SER 74 HB2 0.03 0.02 0.01 -0.04 3.95 3.97 3d69H1 SER 74 HB3 0.03 -0.01 0.08 -0.04 3.93 4.00 3d69H1 LYS 75 H 0.08 0.44 0.03 -0.55 8.42 8.42 3d69H1 LYS 75 HA 0.02 0.17 0.73 -0.75 4.32 4.48 3d69H1 LYS 75 HB2 0.07 -0.03 0.13 -0.04 1.87 2.00 3d69H1 LYS 75 HB3 0.02 0.01 0.18 -0.04 1.79 1.96 3d69H1 LYS 75 HG2 0.03 0.04 -0.03 -0.04 1.46 1.46 3d69H1 LYS 75 HG3 0.05 -0.07 -0.02 -0.04 1.46 1.38 3d69H1 LYS 75 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 3d69H1 LYS 75 HD3 0.10 -0.02 0.01 -0.04 1.68 1.72 3d69H1 LYS 75 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 3d69H1 LYS 75 HE3 0.03 0.02 0.00 -0.04 2.99 2.99 3d69H1 ASN 76 H 0.10 0.50 -0.63 -0.55 8.53 7.95 3d69H1 ASN 76 HA 0.27 -0.00 0.19 -0.75 4.76 4.47 3d69H1 ASN 76 HB2 -0.12 0.03 -0.21 -0.04 2.88 2.53 3d69H1 ASN 76 HB3 -0.37 -0.01 0.22 -0.04 2.79 2.60 3d69H1 ASN 76 HD21 0.04 -0.09 0.06 -0.04 7.03 7.00 3d69H1 ASN 76 HD22 0.01 0.10 0.00 -0.04 7.74 7.81 3d69H1 THR 77 H -0.01 -0.02 -0.82 -0.55 8.28 6.88 3d69H1 THR 77 HA -0.37 0.24 1.05 -0.75 4.39 4.56 3d69H1 THR 77 HB -0.14 -0.18 -0.05 -0.04 4.32 3.91 3d69H1 THR 77 HG23 -0.55 -0.01 -0.18 -0.04 1.22 0.44 3d69H1 LEU 78 H -0.33 0.69 0.37 -0.55 8.37 8.55 3d69H1 LEU 78 HA -0.02 0.09 1.03 -0.75 4.35 4.70 3d69H1 LEU 78 HB2 0.13 0.02 -0.06 -0.04 1.64 1.69 3d69H1 LEU 78 HB3 -0.14 0.04 0.13 -0.04 1.64 1.63 3d69H1 LEU 78 HG 0.03 -0.05 -0.26 -0.04 1.64 1.32 3d69H1 LEU 78 HD13 0.15 -0.14 0.19 -0.04 0.93 1.09 3d69H1 LEU 78 HD23 -0.33 -0.01 -0.09 -0.04 0.89 0.42 3d69H1 TYR 79 H 0.19 0.67 0.22 -0.55 8.29 8.82 3d69H1 TYR 79 HA 0.23 0.37 1.15 -0.75 4.56 5.55 3d69H1 TYR 79 HB2 0.09 -0.14 -0.15 -0.04 3.06 2.82 3d69H1 TYR 79 HB3 0.05 -0.03 0.05 -0.04 2.98 3.01 3d69H1 TYR 79 HD2 0.06 0.07 -0.20 -0.04 7.15 7.04 3d69H1 TYR 79 HE2 0.03 -0.02 -0.14 -0.04 6.85 6.68 3d69H1 LEU 80 H 0.17 0.38 0.16 -0.55 8.37 8.53 3d69H1 LEU 80 HA -0.02 0.14 0.62 -0.75 4.35 4.33 3d69H1 LEU 80 HB2 -0.68 0.13 -0.08 -0.04 1.64 0.96 3d69H1 LEU 80 HB3 -0.77 -0.05 -0.01 -0.04 1.64 0.76 3d69H1 LEU 80 HG -0.82 -0.00 -0.32 -0.04 1.64 0.46 3d69H1 LEU 80 HD13 -0.20 0.02 -0.16 -0.04 0.93 0.54 3d69H1 LEU 80 HD23 -1.37 -0.01 -0.15 -0.04 0.89 -0.68 3d69H1 GLN 81 H -0.11 0.99 0.38 -0.55 8.47 9.19 3d69H1 GLN 81 HA -0.21 0.14 1.00 -0.75 4.36 4.54 3d69H1 GLN 81 HB2 -0.08 -0.05 0.01 -0.04 2.15 1.99 3d69H1 GLN 81 HB3 -0.07 -0.02 0.17 -0.04 2.02 2.06 3d69H1 GLN 81 HG2 -0.07 -0.02 -0.09 -0.04 2.40 2.18 3d69H1 GLN 81 HG3 -0.10 0.07 -0.28 -0.04 2.39 2.04 3d69H1 GLN 81 HE21 -0.08 -0.03 -0.09 -0.04 6.97 6.73 3d69H1 GLN 81 HE22 -0.08 -0.00 -0.08 -0.04 7.69 7.49 3d69H1 MET 82 H -0.33 0.61 0.31 -0.55 8.47 8.51 3d69H1 MET 82 HA -0.49 0.19 0.90 -0.75 4.52 4.37 3d69H1 MET 82 HB2 -0.38 0.01 -0.02 -0.04 2.15 1.72 3d69H1 MET 82 HB3 -0.69 -0.01 -0.12 -0.04 2.03 1.16 3d69H1 MET 82 HG2 -1.71 -0.06 -0.30 -0.04 2.63 0.52 3d69H1 MET 82 HG3 -0.73 0.06 -0.11 -0.04 2.56 1.73 3d69H1 MET 82 HE3 -0.41 -0.00 -0.18 -0.04 2.10 1.46 3d69H1 ASN 82 H 0.00 0.59 0.19 -0.55 8.53 8.77 3d69H1 ASN 82 HA -0.04 0.17 1.00 -0.75 4.76 5.12 3d69H1 ASN 82 HB2 -0.01 0.05 0.07 -0.04 2.88 2.95 3d69H1 ASN 82 HB3 -0.02 0.02 0.09 -0.04 2.79 2.84 3d69H1 ASN 82 HD21 -0.05 -0.06 -0.10 -0.04 7.03 6.78 3d69H1 ASN 82 HD22 -0.04 0.02 -0.01 -0.04 7.74 7.67 3d69H1 SER 82 H -0.01 0.69 0.05 -0.55 8.46 8.65 3d69H1 SER 82 HA 0.01 -0.05 0.41 -0.75 4.49 4.11 3d69H1 SER 82 HB2 0.03 0.04 0.37 -0.04 3.95 4.35 3d69H1 SER 82 HB3 0.01 -0.05 0.13 -0.04 3.93 3.98 3d69H1 LEU 82 H 0.02 0.11 -0.14 -0.55 8.37 7.81 3d69H1 LEU 82 HA 0.10 0.15 0.41 -0.75 4.35 4.26 3d69H1 LEU 82 HB2 0.03 -0.01 -0.05 -0.04 1.64 1.56 3d69H1 LEU 82 HB3 0.06 0.02 -0.26 -0.04 1.64 1.42 3d69H1 LEU 82 HG 0.04 0.03 -0.32 -0.04 1.64 1.35 3d69H1 LEU 82 HD13 -0.02 -0.00 -0.42 -0.04 0.93 0.44 3d69H1 LEU 82 HD23 0.01 0.02 -0.26 -0.04 0.89 0.61 3d69H1 ARG 83 H 0.06 0.26 0.19 -0.55 8.46 8.42 3d69H1 ARG 83 HA 0.02 0.09 0.70 -0.75 4.34 4.39 3d69H1 ARG 83 HB2 0.01 0.01 0.19 -0.04 1.90 2.08 3d69H1 ARG 83 HB3 0.01 -0.02 0.11 -0.04 1.80 1.85 3d69H1 ARG 83 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.61 3d69H1 ARG 83 HG3 0.02 0.18 -0.03 -0.04 1.67 1.80 3d69H1 ARG 83 HD2 -0.01 0.05 0.07 -0.04 3.22 3.29 3d69H1 ARG 83 HD3 -0.00 -0.04 0.04 -0.04 3.22 3.18 3d69H1 ALA 84 H 0.01 0.22 0.15 -0.55 8.40 8.23 3d69H1 ALA 84 HA 0.03 0.03 0.34 -0.75 4.34 3.98 3d69H1 ALA 84 HB3 -0.00 0.03 0.14 -0.04 1.41 1.54 3d69H1 GLU 85 H 0.01 -0.01 -0.54 -0.55 8.60 7.51 3d69H1 GLU 85 HA 0.01 0.05 0.35 -0.75 4.29 3.95 3d69H1 GLU 85 HB2 0.01 0.03 -0.02 -0.04 2.09 2.07 3d69H1 GLU 85 HB3 0.01 0.02 0.05 -0.04 1.99 2.02 3d69H1 GLU 85 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 3d69H1 GLU 85 HG3 0.00 -0.07 0.03 -0.04 2.34 2.26 3d69H1 ASP 86 H 0.05 0.91 -0.25 -0.55 8.40 8.56 3d69H1 ASP 86 HA 0.09 0.02 0.32 -0.75 4.63 4.30 3d69H1 ASP 86 HB2 0.13 -0.04 -0.16 -0.04 2.71 2.61 3d69H1 ASP 86 HB3 0.29 -0.05 -0.14 -0.04 2.70 2.76 3d69H1 THR 87 H 0.06 0.38 -0.14 -0.55 8.28 8.02 3d69H1 THR 87 HA 0.08 -0.10 0.32 -0.75 4.39 3.93 3d69H1 THR 87 HB 0.03 0.05 0.17 -0.04 4.32 4.52 3d69H1 THR 87 HG23 0.06 -0.04 0.11 -0.04 1.22 1.31 3d69H1 ALA 88 H 0.01 0.34 0.37 -0.55 8.40 8.57 3d69H1 ALA 88 HA -0.04 -0.02 0.32 -0.75 4.34 3.84 3d69H1 ALA 88 HB3 -0.15 0.04 -0.20 -0.04 1.41 1.06 3d69H1 VAL 89 H -0.14 0.54 0.14 -0.55 8.24 8.22 3d69H1 VAL 89 HA -0.13 0.19 0.81 -0.75 4.13 4.24 3d69H1 VAL 89 HB -0.17 0.06 0.13 -0.04 2.12 2.10 3d69H1 VAL 89 HG13 -0.44 -0.03 -0.28 -0.04 0.97 0.18 3d69H1 VAL 89 HG23 -0.06 0.01 -0.08 -0.04 0.95 0.78 3d69H1 TYR 90 H 0.03 0.52 0.21 -0.55 8.29 8.50 3d69H1 TYR 90 HA 0.15 0.20 1.02 -0.75 4.56 5.16 3d69H1 TYR 90 HB2 -0.02 0.03 0.12 -0.04 3.06 3.15 3d69H1 TYR 90 HB3 -0.07 -0.01 -0.08 -0.04 2.98 2.78 3d69H1 TYR 90 HD2 -0.05 0.02 -0.16 -0.04 7.15 6.92 3d69H1 TYR 90 HE2 0.06 -0.03 -0.18 -0.04 6.85 6.66 3d69H1 TYR 91 H 0.44 0.67 0.29 -0.55 8.29 9.13 3d69H1 TYR 91 HA 0.33 0.01 0.70 -0.75 4.56 4.85 3d69H1 TYR 91 HB2 0.49 0.29 0.20 -0.04 3.06 3.99 3d69H1 TYR 91 HB3 0.60 -0.02 -0.06 -0.04 2.98 3.46 3d69H1 TYR 91 HD2 0.29 0.25 0.04 -0.04 7.15 7.68 3d69H1 TYR 91 HE2 0.11 0.02 -0.02 -0.04 6.85 6.92 3d69H1 CYS 92 H 0.28 0.19 0.20 -0.55 8.50 8.63 3d69H1 CYS 92 HA -0.73 0.22 0.86 -0.75 4.58 4.19 3d69H1 CYS 92 HB2 -0.35 0.02 -0.05 -0.04 2.97 2.55 3d69H1 CYS 92 HB3 -0.05 -0.06 0.08 -0.04 2.97 2.90 3d69H1 ALA 93 H -0.47 0.50 0.14 -0.55 8.40 8.03 3d69H1 ALA 93 HA -0.34 0.40 1.16 -0.75 4.34 4.80 3d69H1 ALA 93 HB3 -1.23 -0.03 -0.19 -0.04 1.41 -0.08 3d69H1 ARG 94 H -0.18 0.54 0.30 -0.55 8.46 8.57 3d69H1 ARG 94 HA -0.04 0.20 0.79 -0.75 4.34 4.54 3d69H1 ARG 94 HB2 -0.10 0.04 0.04 -0.04 1.90 1.84 3d69H1 ARG 94 HB3 -0.12 -0.15 0.11 -0.04 1.80 1.60 3d69H1 ARG 94 HG2 -0.20 0.10 -0.25 -0.04 1.67 1.28 3d69H1 ARG 94 HG3 -0.14 0.12 0.01 -0.04 1.67 1.61 3d69H1 ARG 94 HD2 -1.78 -0.02 -0.10 -0.04 3.22 1.28 3d69H1 ARG 94 HD3 -1.16 -0.00 -0.08 -0.04 3.22 1.94 3d69H1 ALA 95 H 0.06 0.53 0.17 -0.55 8.40 8.61 3d69H1 ALA 95 HA 0.04 0.21 0.95 -0.75 4.34 4.79 3d69H1 ALA 95 HB3 0.18 -0.03 0.02 -0.04 1.41 1.53 3d69H1 SER 96 H 0.03 0.86 0.42 -0.55 8.46 9.21 3d69H1 SER 96 HA 0.11 -0.08 0.37 -0.75 4.49 4.14 3d69H1 SER 96 HB2 0.01 -0.00 0.13 -0.04 3.95 4.04 3d69H1 SER 96 HB3 0.02 0.54 0.31 -0.04 3.93 4.76 3d69H1 ILE 97 H 0.22 0.07 0.18 -0.55 8.25 8.18 3d69H1 ILE 97 HA -0.17 0.18 0.50 -0.75 4.18 3.94 3d69H1 ILE 97 HB -0.05 -0.02 0.16 -0.04 1.89 1.94 3d69H1 ILE 97 HG12 -1.60 0.02 -0.02 -0.04 1.49 -0.15 3d69H1 ILE 97 HG13 -0.57 -0.02 -0.00 -0.04 1.21 0.57 3d69H1 ILE 97 HG23 -0.08 -0.06 -0.10 -0.04 0.93 0.65 3d69H1 ILE 97 HD13 -0.35 0.02 0.03 -0.04 0.88 0.54 3d69H1 ALA 98 H -0.00 0.03 0.01 -0.55 8.40 7.89 3d69H1 ALA 98 HA -0.05 0.12 0.43 -0.75 4.34 4.08 3d69H1 ALA 98 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 3d69H1 ALA 99 H 0.01 -0.02 -0.61 -0.55 8.40 7.23 3d69H1 ALA 99 HA -0.01 0.16 0.77 -0.75 4.34 4.50 3d69H1 ALA 99 HB3 -0.00 0.00 -0.12 -0.04 1.41 1.25 3d69H1 ALA 100 H 0.00 0.18 0.05 -0.55 8.40 8.09 3d69H1 ALA 100 HA 0.06 0.20 0.41 -0.75 4.34 4.26 3d69H1 ALA 100 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 3d69H1 ARG 100 H 0.01 0.03 -0.22 -0.55 8.46 7.73 3d69H1 ARG 100 HA -0.00 0.14 0.40 -0.75 4.34 4.12 3d69H1 ARG 100 HB2 -0.03 0.04 0.08 -0.04 1.90 1.94 3d69H1 ARG 100 HB3 -0.02 0.01 0.02 -0.04 1.80 1.77 3d69H1 ARG 100 HG2 -0.01 -0.01 -0.01 -0.04 1.67 1.60 3d69H1 ARG 100 HG3 -0.01 -0.05 -0.20 -0.04 1.67 1.38 3d69H1 ARG 100 HD2 -0.02 0.02 -0.14 -0.04 3.22 3.05 3d69H1 ARG 100 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.13 3d69H1 VAL 100 H 0.01 0.29 -0.82 -0.55 8.24 7.17 3d69H1 VAL 100 HA -0.02 0.19 0.81 -0.75 4.13 4.35 3d69H1 VAL 100 HB -0.00 -0.01 0.03 -0.04 2.12 2.10 3d69H1 VAL 100 HG13 -0.02 -0.02 -0.31 -0.04 0.97 0.58 3d69H1 VAL 100 HG23 -0.01 0.00 -0.13 -0.04 0.95 0.77 3d69H1 LEU 100 H 0.00 0.21 -0.00 -0.55 8.37 8.04 3d69H1 LEU 100 HA -0.10 0.32 0.76 -0.75 4.35 4.58 3d69H1 LEU 100 HB2 0.20 -0.01 0.05 -0.04 1.64 1.84 3d69H1 LEU 100 HB3 -0.51 0.00 -0.13 -0.04 1.64 0.96 3d69H1 LEU 100 HG -0.11 0.00 -0.10 -0.04 1.64 1.40 3d69H1 LEU 100 HD13 -0.84 0.00 -0.21 -0.04 0.93 -0.15 3d69H1 LEU 100 HD23 -0.41 -0.03 -0.42 -0.04 0.89 -0.02 3d69H1 ASP 101 H -0.07 0.35 0.18 -0.55 8.40 8.31 3d69H1 ASP 101 HA -0.12 0.18 0.77 -0.75 4.63 4.71 3d69H1 ASP 101 HB2 -0.48 0.02 0.04 -0.04 2.71 2.24 3d69H1 ASP 101 HB3 -0.14 -0.04 -0.00 -0.04 2.70 2.47 3d69H1 TYR 102 H -0.02 0.20 0.03 -0.55 8.29 7.95 3d69H1 TYR 102 HA 0.17 0.19 0.83 -0.75 4.56 4.99 3d69H1 TYR 102 HB2 -0.14 -0.09 0.01 -0.04 3.06 2.80 3d69H1 TYR 102 HB3 0.00 0.06 -0.11 -0.04 2.98 2.89 3d69H1 TYR 102 HD2 -0.11 -0.03 -0.06 -0.04 7.15 6.90 3d69H1 TYR 102 HE2 -0.06 -0.02 -0.02 -0.04 6.85 6.70 3d69H1 TRP 103 H 0.48 0.27 0.14 -0.55 7.97 8.32 3d69H1 TRP 103 HA 0.04 0.39 1.00 -0.75 4.62 5.30 3d69H1 TRP 103 HB2 -0.06 -0.02 -0.06 -0.04 3.23 3.05 3d69H1 TRP 103 HB3 -0.05 0.04 -0.06 -0.04 3.23 3.12 3d69H1 TRP 103 HD1 -0.07 -0.10 -0.42 -0.04 7.22 6.59 3d69H1 TRP 103 HE1 -0.09 0.16 -0.19 -0.04 10.20 10.04 3d69H1 TRP 103 HE3 -0.22 0.00 -0.15 -0.04 7.59 7.19 3d69H1 TRP 103 HZ2 -0.06 -0.00 -0.10 -0.04 7.44 7.24 3d69H1 TRP 103 HZ3 0.06 0.03 -0.11 -0.04 7.13 7.07 3d69H1 TRP 103 HH2 0.04 -0.02 -0.12 -0.04 7.19 7.05 3d69H1 GLY 104 H 0.26 0.30 0.22 -0.55 8.43 8.66 3d69H1 GLY 104 HA2 0.18 0.16 0.94 -0.51 4.01 4.78 3d69H1 GLY 104 HA3 0.15 0.21 0.29 -0.51 4.01 4.16 3d69H1 ARG 105 H 0.17 0.16 0.16 -0.55 8.46 8.40 3d69H1 ARG 105 HA 0.49 -0.04 0.43 -0.75 4.34 4.48 3d69H1 ARG 105 HB2 0.13 -0.01 0.25 -0.04 1.90 2.23 3d69H1 ARG 105 HB3 0.13 0.07 0.09 -0.04 1.80 2.05 3d69H1 ARG 105 HG2 0.21 -0.00 0.03 -0.04 1.67 1.86 3d69H1 ARG 105 HG3 0.17 -0.02 0.04 -0.04 1.67 1.83 3d69H1 ARG 105 HD2 0.08 0.01 0.03 -0.04 3.22 3.31 3d69H1 ARG 105 HD3 0.08 -0.00 0.02 -0.04 3.22 3.28 3d69H1 GLY 106 H 0.23 0.04 0.21 -0.55 8.43 8.36 3d69H1 GLY 106 HA2 0.19 0.01 0.29 -0.51 4.01 3.99 3d69H1 GLY 106 HA3 -0.19 -0.07 0.12 -0.51 4.01 3.36 3d69H1 THR 107 H 0.07 0.21 0.13 -0.55 8.28 8.14 3d69H1 THR 107 HA 0.04 0.21 0.84 -0.75 4.39 4.73 3d69H1 THR 107 HB 0.11 0.02 -0.34 -0.04 4.32 4.07 3d69H1 THR 107 HG23 0.13 0.02 -0.23 -0.04 1.22 1.10 3d69H1 MET 108 H 0.03 0.16 0.08 -0.55 8.47 8.20 3d69H1 MET 108 HA 0.01 0.05 0.45 -0.75 4.52 4.28 3d69H1 MET 108 HB2 0.02 -0.01 0.04 -0.04 2.15 2.16 3d69H1 MET 108 HB3 0.04 0.00 0.04 -0.04 2.03 2.07 3d69H1 MET 108 HG2 0.04 -0.01 -0.09 -0.04 2.63 2.52 3d69H1 MET 108 HG3 0.06 0.04 -0.30 -0.04 2.56 2.32 3d69H1 MET 108 HE3 0.05 -0.01 -0.15 -0.04 2.10 1.95 3d69H1 VAL 109 H 0.05 0.40 0.26 -0.55 8.24 8.40 3d69H1 VAL 109 HA 0.10 0.13 1.01 -0.75 4.13 4.61 3d69H1 VAL 109 HB 0.32 0.23 0.12 -0.04 2.12 2.74 3d69H1 VAL 109 HG13 0.23 -0.05 -0.29 -0.04 0.97 0.81 3d69H1 VAL 109 HG23 0.11 -0.03 -0.19 -0.04 0.95 0.80 3d69H1 THR 110 H 0.09 0.61 0.31 -0.55 8.28 8.74 3d69H1 THR 110 HA 0.09 0.11 1.06 -0.75 4.39 4.90 3d69H1 THR 110 HB 0.15 -0.03 0.11 -0.04 4.32 4.52 3d69H1 THR 110 HG23 0.19 0.01 -0.17 -0.04 1.22 1.22 3d69H1 VAL 111 H 0.07 0.18 0.14 -0.55 8.24 8.08 3d69H1 VAL 111 HA 0.04 0.29 0.76 -0.75 4.13 4.46 3d69H1 VAL 111 HB 0.04 -0.02 0.19 -0.04 2.12 2.29 3d69H1 VAL 111 HG13 0.02 -0.00 -0.28 -0.04 0.97 0.66 3d69H1 VAL 111 HG23 0.07 0.00 -0.30 -0.04 0.95 0.68 3d69H1 SER 112 H 0.00 0.63 0.12 -0.55 8.46 8.67 3d69H1 SER 112 HA -0.03 0.06 0.54 -0.75 4.49 4.31 3d69H1 SER 112 HB2 0.07 0.04 -0.39 -0.04 3.95 3.63 3d69H1 SER 112 HB3 -0.05 0.02 -0.16 -0.04 3.93 3.71 3d69H1 SER 113 H -0.09 0.13 0.21 -0.55 8.46 8.17 3d69H1 SER 113 HA -0.09 0.13 0.85 -0.75 4.49 4.64 3d69H1 SER 113 HB2 -0.06 0.01 0.05 -0.04 3.95 3.91 3d69H1 SER 113 HB3 -0.05 -0.00 0.11 -0.04 3.93 3.94 3d69H1 ALA 114 H -0.18 -0.03 0.12 -0.55 8.40 7.76 3d69H1 ALA 114 HA -0.15 -0.03 0.33 -0.75 4.34 3.74 3d69H1 ALA 114 HB3 -0.20 0.04 0.09 -0.04 1.41 1.30 3d69H1 SER 115 H -0.09 0.04 0.02 -0.55 8.46 7.89 3d69H1 SER 115 HA -0.14 0.19 0.71 -0.75 4.49 4.49 3d69H1 SER 115 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 3d69H1 SER 115 HB3 0.01 -0.10 0.20 -0.04 3.93 4.00 3d69H1 THR 116 H 0.07 0.15 0.11 -0.55 8.28 8.07 3d69H1 THR 116 HA 0.23 0.10 0.65 -0.75 4.39 4.61 3d69H1 THR 116 HB 0.05 0.01 0.19 -0.04 4.32 4.53 3d69H1 THR 116 HG23 0.01 0.01 -0.20 -0.04 1.22 1.00 3d69H1 LYS 117 H 0.28 0.12 0.34 -0.55 8.42 8.61 3d69H1 LYS 117 HA 0.11 0.21 0.98 -0.75 4.32 4.87 3d69H1 LYS 117 HB2 0.14 -0.06 -0.10 -0.04 1.87 1.81 3d69H1 LYS 117 HB3 0.24 -0.17 0.07 -0.04 1.79 1.88 3d69H1 LYS 117 HG2 0.13 0.35 0.15 -0.04 1.46 2.05 3d69H1 LYS 117 HG3 0.09 -0.06 0.08 -0.04 1.46 1.52 3d69H1 LYS 117 HD2 0.08 -0.12 -0.13 -0.04 1.69 1.48 3d69H1 LYS 117 HD3 0.13 -0.06 -0.59 -0.04 1.68 1.12 3d69H1 LYS 117 HE2 0.05 -0.16 -0.09 -0.04 2.99 2.75 3d69H1 LYS 117 HE3 0.07 0.34 0.05 -0.04 2.99 3.41 3d69H1 GLY 118 H 0.12 0.15 0.23 -0.55 8.43 8.38 3d69H1 GLY 118 HA2 0.35 0.08 0.82 -0.51 4.01 4.74 3d69H1 GLY 118 HA3 0.12 0.04 0.34 -0.51 4.01 4.00 3d69H1 PRO 119 HA 0.16 0.37 0.35 -0.51 4.44 4.81 3d69H1 PRO 119 HB2 0.00 -0.21 0.10 -0.04 2.28 2.14 3d69H1 PRO 119 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 3d69H1 PRO 119 HG2 0.00 0.03 -0.17 -0.04 2.03 1.86 3d69H1 PRO 119 HG3 0.01 -0.01 -0.11 -0.04 2.03 1.89 3d69H1 PRO 119 HD2 0.11 0.10 0.11 -0.04 3.68 3.96 3d69H1 PRO 119 HD3 0.20 0.10 0.14 -0.04 3.65 4.05 3d69H1 SER 120 H -0.05 -0.04 0.03 -0.55 8.46 7.85 3d69H1 SER 120 HA -0.18 0.05 0.50 -0.75 4.49 4.11 3d69H1 SER 120 HB2 -0.07 -0.07 0.09 -0.04 3.95 3.85 3d69H1 SER 120 HB3 -0.15 -0.03 0.11 -0.04 3.93 3.81 3d69H1 VAL 121 H -0.23 0.07 0.11 -0.55 8.24 7.64 3d69H1 VAL 121 HA -0.23 0.28 0.71 -0.75 4.13 4.14 3d69H1 VAL 121 HB -0.16 -0.05 0.07 -0.04 2.12 1.94 3d69H1 VAL 121 HG13 -0.08 0.02 0.01 -0.04 0.97 0.88 3d69H1 VAL 121 HG23 -0.09 -0.02 0.02 -0.04 0.95 0.81 3d69H1 PHE 122 H -0.02 0.46 0.40 -0.55 8.34 8.63 3d69H1 PHE 122 HA 0.01 0.10 0.65 -0.75 4.62 4.63 3d69H1 PHE 122 HB2 0.01 -0.04 0.01 -0.04 3.15 3.09 3d69H1 PHE 122 HB3 0.01 0.07 0.18 -0.04 3.06 3.28 3d69H1 PHE 122 HD2 0.01 -0.04 0.01 -0.04 7.28 7.21 3d69H1 PHE 122 HE2 0.00 -0.06 -0.04 -0.04 7.38 7.25 3d69H1 PHE 122 HZ 0.01 -0.06 -0.05 -0.04 7.32 7.18 3d69H1 PRO 123 HA 0.11 0.19 0.93 -0.51 4.44 5.16 3d69H1 PRO 123 HB2 0.10 -0.01 0.07 -0.04 2.28 2.39 3d69H1 PRO 123 HB3 0.09 0.08 -0.08 -0.04 2.02 2.06 3d69H1 PRO 123 HG2 0.08 -0.00 0.05 -0.04 2.03 2.11 3d69H1 PRO 123 HG3 0.08 0.08 0.09 -0.04 2.03 2.25 3d69H1 PRO 123 HD2 0.19 0.11 0.25 -0.04 3.68 4.19 3d69H1 PRO 123 HD3 0.18 0.12 0.13 -0.04 3.65 4.04 3d69H1 LEU 124 H 0.13 0.37 0.19 -0.55 8.37 8.51 3d69H1 LEU 124 HA 0.06 0.15 0.79 -0.75 4.35 4.60 3d69H1 LEU 124 HB2 0.14 -0.02 0.18 -0.04 1.64 1.89 3d69H1 LEU 124 HB3 0.07 0.01 -0.02 -0.04 1.64 1.65 3d69H1 LEU 124 HG 0.11 -0.06 -0.59 -0.04 1.64 1.06 3d69H1 LEU 124 HD13 0.11 -0.05 -0.56 -0.04 0.93 0.39 3d69H1 LEU 124 HD23 0.04 0.02 -0.11 -0.04 0.89 0.81 3d69H1 ALA 125 H 0.05 0.16 -0.08 -0.55 8.40 7.98 3d69H1 ALA 125 HA 0.06 0.11 0.35 -0.75 4.34 4.11 3d69H1 ALA 125 HB3 0.03 -0.00 0.10 -0.04 1.41 1.50 3d69H1 PRO 126 HA 0.01 0.31 0.76 -0.51 4.44 5.00 3d69H1 PRO 126 HB2 -0.01 -0.10 -0.02 -0.04 2.28 2.11 3d69H1 PRO 126 HB3 -0.01 0.06 0.05 -0.04 2.02 2.07 3d69H1 PRO 126 HG2 0.04 -0.10 0.07 -0.04 2.03 2.00 3d69H1 PRO 126 HG3 0.04 0.02 -0.07 -0.04 2.03 1.98 3d69H1 PRO 126 HD2 0.06 0.10 0.04 -0.04 3.68 3.85 3d69H1 PRO 126 HD3 0.06 0.18 0.12 -0.04 3.65 3.97 3d69H1 SER 127 H -0.00 0.19 0.21 -0.55 8.46 8.31 3d69H1 SER 127 HA -0.00 -0.01 0.30 -0.75 4.49 4.02 3d69H1 SER 127 HB2 0.00 -0.03 0.09 -0.04 3.95 3.97 3d69H1 SER 127 HB3 0.01 -0.01 -0.31 -0.04 3.93 3.58 3d69H1 GLY 134 HA2 -0.01 -0.01 0.16 -0.51 4.01 3.65 3d69H1 GLY 134 HA3 -0.01 -0.02 0.19 -0.51 4.01 3.65 3d69H1 THR 135 H -0.02 0.13 0.07 -0.55 8.28 7.92 3d69H1 THR 135 HA -0.02 0.17 1.08 -0.75 4.39 4.87 3d69H1 THR 135 HB -0.03 -0.11 0.17 -0.04 4.32 4.32 3d69H1 THR 135 HG23 -0.04 0.01 -0.06 -0.04 1.22 1.09 3d69H1 ALA 136 H -0.04 0.11 0.10 -0.55 8.40 8.02 3d69H1 ALA 136 HA -0.04 -0.02 0.43 -0.75 4.34 3.95 3d69H1 ALA 136 HB3 -0.09 -0.07 0.01 -0.04 1.41 1.21 3d69H1 ALA 137 H -0.04 0.10 0.14 -0.55 8.40 8.06 3d69H1 ALA 137 HA -0.05 0.23 0.80 -0.75 4.34 4.56 3d69H1 ALA 137 HB3 -0.01 -0.03 0.09 -0.04 1.41 1.42 3d69H1 LEU 138 H -0.07 0.42 0.35 -0.55 8.37 8.53 3d69H1 LEU 138 HA 0.02 0.17 0.36 -0.75 4.35 4.14 3d69H1 LEU 138 HB2 0.05 0.11 0.17 -0.04 1.64 1.92 3d69H1 LEU 138 HB3 -0.03 0.08 -0.22 -0.04 1.64 1.43 3d69H1 LEU 138 HG -0.17 0.01 -0.26 -0.04 1.64 1.19 3d69H1 LEU 138 HD13 0.14 -0.01 -0.35 -0.04 0.93 0.67 3d69H1 LEU 138 HD23 -0.17 -0.01 -0.19 -0.04 0.89 0.47 3d69H1 GLY 139 H 0.14 0.43 0.28 -0.55 8.43 8.73 3d69H1 GLY 139 HA2 0.42 0.04 0.42 -0.51 4.01 4.38 3d69H1 GLY 139 HA3 0.21 0.12 0.52 -0.51 4.01 4.34 3d69H1 CYS 140 H 0.57 0.60 0.30 -0.55 8.50 9.41 3d69H1 CYS 140 HA 0.14 0.18 1.01 -0.75 4.58 5.15 3d69H1 CYS 140 HB2 0.01 -0.05 0.13 -0.04 2.97 3.03 3d69H1 CYS 140 HB3 -0.05 0.03 0.00 -0.04 2.97 2.91 3d69H1 LEU 141 H 0.10 0.38 0.14 -0.55 8.37 8.44 3d69H1 LEU 141 HA 0.08 0.15 0.95 -0.75 4.35 4.78 3d69H1 LEU 141 HB2 0.07 0.00 -0.07 -0.04 1.64 1.60 3d69H1 LEU 141 HB3 0.13 0.01 -0.05 -0.04 1.64 1.68 3d69H1 LEU 141 HG 0.22 -0.03 -0.23 -0.04 1.64 1.57 3d69H1 LEU 141 HD13 0.06 0.01 -0.11 -0.04 0.93 0.86 3d69H1 LEU 141 HD23 0.07 -0.00 -0.09 -0.04 0.89 0.82 3d69H1 VAL 142 H 0.05 0.74 0.42 -0.55 8.24 8.90 3d69H1 VAL 142 HA -0.01 0.12 0.80 -0.75 4.13 4.28 3d69H1 VAL 142 HB 0.09 0.02 -0.04 -0.04 2.12 2.16 3d69H1 VAL 142 HG13 0.14 -0.01 -0.10 -0.04 0.97 0.96 3d69H1 VAL 142 HG23 0.01 -0.02 -0.23 -0.04 0.95 0.67 3d69H1 LYS 143 H 0.01 0.16 0.12 -0.55 8.42 8.14 3d69H1 LYS 143 HA -0.14 0.02 0.58 -0.75 4.32 4.02 3d69H1 LYS 143 HB2 -0.01 -0.09 0.05 -0.04 1.87 1.78 3d69H1 LYS 143 HB3 0.03 0.13 -0.31 -0.04 1.79 1.60 3d69H1 LYS 143 HG2 0.07 0.14 -0.15 -0.04 1.46 1.48 3d69H1 LYS 143 HG3 0.04 0.04 -0.26 -0.04 1.46 1.24 3d69H1 LYS 143 HD2 0.09 -0.06 -0.10 -0.04 1.69 1.58 3d69H1 LYS 143 HD3 0.20 -0.01 -0.13 -0.04 1.68 1.71 3d69H1 LYS 143 HE2 0.71 0.11 -0.06 -0.04 2.99 3.70 3d69H1 LYS 143 HE3 0.18 -0.01 -0.09 -0.04 2.99 3.04 3d69H1 ASP 144 H -0.15 0.07 -0.07 -0.55 8.40 7.70 3d69H1 ASP 144 HA -0.09 -0.09 0.28 -0.75 4.63 3.97 3d69H1 ASP 144 HB2 0.02 0.15 -0.26 -0.04 2.71 2.58 3d69H1 ASP 144 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 3d69H1 TYR 145 H -0.14 0.18 0.06 -0.55 8.29 7.84 3d69H1 TYR 145 HA 0.13 0.03 0.28 -0.75 4.56 4.24 3d69H1 TYR 145 HB2 0.03 0.07 -0.05 -0.04 3.06 3.06 3d69H1 TYR 145 HB3 -0.05 0.18 -0.53 -0.04 2.98 2.54 3d69H1 TYR 145 HD2 -0.02 -0.04 -0.57 -0.04 7.15 6.47 3d69H1 TYR 145 HE2 -0.06 -0.08 -0.22 -0.04 6.85 6.44 3d69H1 PHE 146 H 0.49 0.13 0.24 -0.55 8.34 8.65 3d69H1 PHE 146 HA 0.47 0.15 1.18 -0.75 4.62 5.66 3d69H1 PHE 146 HB2 0.15 -0.10 -0.01 -0.04 3.15 3.15 3d69H1 PHE 146 HB3 0.17 0.22 0.23 -0.04 3.06 3.64 3d69H1 PHE 146 HD2 0.15 0.02 -0.13 -0.04 7.28 7.28 3d69H1 PHE 146 HE2 0.13 -0.05 -0.10 -0.04 7.38 7.31 3d69H1 PHE 146 HZ 0.10 -0.05 -0.09 -0.04 7.32 7.23 3d69H1 PRO 147 HA -0.26 0.03 0.50 -0.51 4.44 4.20 3d69H1 PRO 147 HB2 0.03 0.06 0.05 -0.04 2.28 2.38 3d69H1 PRO 147 HB3 -0.08 0.01 0.14 -0.04 2.02 2.04 3d69H1 PRO 147 HG2 -0.07 -0.06 0.13 -0.04 2.03 1.99 3d69H1 PRO 147 HG3 0.10 0.05 0.11 -0.04 2.03 2.25 3d69H1 PRO 147 HD2 0.52 0.26 0.31 -0.04 3.68 4.73 3d69H1 PRO 147 HD3 0.37 -0.10 0.43 -0.04 3.65 4.31 3d69H1 GLU 148 H -0.24 0.03 0.15 -0.55 8.60 8.00 3d69H1 GLU 148 HA -0.29 0.25 0.57 -0.75 4.29 4.06 3d69H1 GLU 148 HB2 -0.27 -0.03 0.11 -0.04 2.09 1.87 3d69H1 GLU 148 HB3 -0.20 -0.03 -0.08 -0.04 1.99 1.65 3d69H1 GLU 148 HG2 -0.78 0.05 -0.06 -0.04 2.34 1.51 3d69H1 GLU 148 HG3 -0.34 -0.03 -0.05 -0.04 2.34 1.88 3d69H1 PRO 149 HA -0.07 0.05 0.50 -0.51 4.44 4.41 3d69H1 PRO 149 HB2 -0.06 -0.06 0.10 -0.04 2.28 2.23 3d69H1 PRO 149 HB3 -0.05 0.04 0.05 -0.04 2.02 2.02 3d69H1 PRO 149 HG2 -0.06 0.03 0.06 -0.04 2.03 2.02 3d69H1 PRO 149 HG3 -0.07 0.06 0.03 -0.04 2.03 2.02 3d69H1 PRO 149 HD2 -0.09 0.05 0.08 -0.04 3.68 3.67 3d69H1 PRO 149 HD3 -0.12 0.04 0.16 -0.04 3.65 3.69 3d69H1 VAL 150 H -0.05 0.17 0.12 -0.55 8.24 7.94 3d69H1 VAL 150 HA -0.05 0.10 0.87 -0.75 4.13 4.30 3d69H1 VAL 150 HB -0.08 -0.02 0.04 -0.04 2.12 2.02 3d69H1 VAL 150 HG13 -0.08 -0.01 -0.23 -0.04 0.97 0.62 3d69H1 VAL 150 HG23 -0.69 0.00 -0.31 -0.04 0.95 -0.09 3d69H1 THR 151 H -0.03 0.32 0.22 -0.55 8.28 8.24 3d69H1 THR 151 HA -0.01 0.15 0.78 -0.75 4.39 4.56 3d69H1 THR 151 HB -0.01 -0.06 0.03 -0.04 4.32 4.24 3d69H1 THR 151 HG23 -0.02 0.02 -0.17 -0.04 1.22 1.01 3d69H1 VAL 152 H 0.01 0.27 0.20 -0.55 8.24 8.18 3d69H1 VAL 152 HA -0.04 0.13 0.55 -0.75 4.13 4.01 3d69H1 VAL 152 HB 0.07 0.00 -0.11 -0.04 2.12 2.04 3d69H1 VAL 152 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 3d69H1 VAL 152 HG23 0.01 -0.01 -0.37 -0.04 0.95 0.54 3d69H1 SER 153 H -0.11 0.23 0.04 -0.55 8.46 8.07 3d69H1 SER 153 HA 0.13 0.16 0.48 -0.75 4.49 4.50 3d69H1 SER 153 HB2 0.05 0.01 -0.13 -0.04 3.95 3.84 3d69H1 SER 153 HB3 0.03 0.14 -0.13 -0.04 3.93 3.92 3d69H1 TRP 154 H 0.25 0.25 0.01 -0.55 7.97 7.93 3d69H1 TRP 154 HA 0.03 0.14 1.19 -0.75 4.62 5.23 3d69H1 TRP 154 HB2 0.03 0.02 -0.02 -0.04 3.23 3.21 3d69H1 TRP 154 HB3 0.05 0.11 -0.09 -0.04 3.23 3.26 3d69H1 TRP 154 HD1 0.02 -0.07 -0.37 -0.04 7.22 6.76 3d69H1 TRP 154 HE1 0.03 -0.08 -0.23 -0.04 10.20 9.88 3d69H1 TRP 154 HE3 0.07 0.02 -0.13 -0.04 7.59 7.51 3d69H1 TRP 154 HZ2 0.04 0.07 -0.13 -0.04 7.44 7.37 3d69H1 TRP 154 HZ3 0.06 0.01 -0.29 -0.04 7.13 6.88 3d69H1 TRP 154 HH2 0.03 -0.10 -0.27 -0.04 7.19 6.82 3d69H1 ASN 155 H 0.05 0.86 0.32 -0.55 8.53 9.22 3d69H1 ASN 155 HA 0.06 0.06 0.30 -0.75 4.76 4.43 3d69H1 ASN 155 HB2 0.27 0.02 0.01 -0.04 2.88 3.14 3d69H1 ASN 155 HB3 0.15 -0.03 0.28 -0.04 2.79 3.15 3d69H1 ASN 155 HD21 0.02 0.33 0.22 -0.04 7.03 7.57 3d69H1 ASN 155 HD22 0.21 -0.13 0.17 -0.04 7.74 7.95 3d69H1 SER 156 H 0.01 0.07 -0.37 -0.55 8.46 7.62 3d69H1 SER 156 HA 0.01 0.02 0.19 -0.75 4.49 3.94 3d69H1 SER 156 HB2 0.01 0.00 0.04 -0.04 3.95 3.96 3d69H1 SER 156 HB3 0.01 -0.04 -0.15 -0.04 3.93 3.71 3d69H1 GLY 157 H 0.10 0.42 -0.91 -0.55 8.43 7.49 3d69H1 GLY 157 HA2 0.10 -0.12 0.21 -0.51 4.01 3.70 3d69H1 GLY 157 HA3 0.06 0.16 0.83 -0.51 4.01 4.55 3d69H1 ALA 158 H 0.10 0.29 0.12 -0.55 8.40 8.36 3d69H1 ALA 158 HA 0.05 0.01 0.56 -0.75 4.34 4.20 3d69H1 ALA 158 HB3 0.08 0.01 0.17 -0.04 1.41 1.63 3d69H1 LEU 159 H 0.04 0.20 0.25 -0.55 8.37 8.31 3d69H1 LEU 159 HA 0.03 -0.04 0.41 -0.75 4.35 4.00 3d69H1 LEU 159 HB2 0.03 -0.02 0.03 -0.04 1.64 1.63 3d69H1 LEU 159 HB3 0.03 0.16 0.01 -0.04 1.64 1.81 3d69H1 LEU 159 HG 0.01 0.00 0.04 -0.04 1.64 1.65 3d69H1 LEU 159 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 3d69H1 LEU 159 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 3d69H1 THR 160 H 0.04 0.11 -0.04 -0.55 8.28 7.84 3d69H1 THR 160 HA 0.04 0.20 0.31 -0.75 4.39 4.19 3d69H1 THR 160 HB 0.07 0.01 0.14 -0.04 4.32 4.50 3d69H1 THR 160 HG23 0.11 -0.00 -0.05 -0.04 1.22 1.24 3d69H1 SER 161 H -0.00 0.11 -0.76 -0.55 8.46 7.26 3d69H1 SER 161 HA -0.02 0.05 0.58 -0.75 4.49 4.34 3d69H1 SER 161 HB2 -0.02 0.06 0.03 -0.04 3.95 3.98 3d69H1 SER 161 HB3 -0.02 -0.02 0.03 -0.04 3.93 3.88 3d69H1 GLY 162 H -0.05 0.08 0.19 -0.55 8.43 8.11 3d69H1 GLY 162 HA2 -0.06 -0.03 0.32 -0.51 4.01 3.73 3d69H1 GLY 162 HA3 -0.09 0.14 0.60 -0.51 4.01 4.15 3d69H1 VAL 163 H -0.06 0.06 0.01 -0.55 8.24 7.70 3d69H1 VAL 163 HA -0.13 0.21 0.87 -0.75 4.13 4.32 3d69H1 VAL 163 HB -0.08 0.19 0.04 -0.04 2.12 2.23 3d69H1 VAL 163 HG13 -0.13 0.02 -0.18 -0.04 0.97 0.63 3d69H1 VAL 163 HG23 -0.38 0.04 -0.33 -0.04 0.95 0.24 3d69H1 HIS 164 H -0.02 0.31 0.17 -0.55 8.41 8.32 3d69H1 HIS 164 HA -0.09 0.14 0.82 -0.75 4.63 4.75 3d69H1 HIS 164 HB2 -0.14 0.02 -0.08 -0.04 3.26 3.03 3d69H1 HIS 164 HB3 -0.22 -0.02 0.03 -0.04 3.20 2.94 3d69H1 HIS 164 HD2 -0.85 -0.03 -0.14 -0.04 6.97 5.91 3d69H1 HIS 164 HE1 -0.13 0.01 -0.04 -0.04 7.75 7.55 3d69H1 THR 165 H -0.27 0.20 0.12 -0.55 8.28 7.78 3d69H1 THR 165 HA -0.06 0.15 1.03 -0.75 4.39 4.76 3d69H1 THR 165 HB -0.04 0.01 0.10 -0.04 4.32 4.34 3d69H1 THR 165 HG23 0.07 0.04 -0.25 -0.04 1.22 1.04 3d69H1 PHE 166 H 0.28 0.41 0.24 -0.55 8.34 8.72 3d69H1 PHE 166 HA -0.16 0.07 0.42 -0.75 4.62 4.20 3d69H1 PHE 166 HB2 -0.01 -0.11 0.11 -0.04 3.15 3.11 3d69H1 PHE 166 HB3 0.01 0.13 0.08 -0.04 3.06 3.24 3d69H1 PHE 166 HD2 0.01 0.20 0.16 -0.04 7.28 7.61 3d69H1 PHE 166 HE2 0.05 -0.03 -0.01 -0.04 7.38 7.35 3d69H1 PHE 166 HZ 0.06 -0.03 -0.04 -0.04 7.32 7.28 3d69H1 PRO 167 HA 0.07 0.01 0.56 -0.51 4.44 4.58 3d69H1 PRO 167 HB2 0.08 0.11 0.06 -0.04 2.28 2.48 3d69H1 PRO 167 HB3 0.07 -0.02 0.12 -0.04 2.02 2.15 3d69H1 PRO 167 HG2 0.14 0.06 0.16 -0.04 2.03 2.36 3d69H1 PRO 167 HG3 0.11 0.00 0.10 -0.04 2.03 2.20 3d69H1 PRO 167 HD2 0.24 0.04 0.24 -0.04 3.68 4.16 3d69H1 PRO 167 HD3 0.09 0.13 0.17 -0.04 3.65 4.00 3d69H1 ALA 168 H 0.09 0.04 0.10 -0.55 8.40 8.08 3d69H1 ALA 168 HA 0.08 0.30 0.50 -0.75 4.34 4.47 3d69H1 ALA 168 HB3 0.14 -0.08 -0.09 -0.04 1.41 1.34 3d69H1 VAL 169 H 0.09 0.00 0.33 -0.55 8.24 8.11 3d69H1 VAL 169 HA 0.12 0.12 0.64 -0.75 4.13 4.26 3d69H1 VAL 169 HB 0.05 0.19 -0.17 -0.04 2.12 2.15 3d69H1 VAL 169 HG13 -0.00 0.04 -0.04 -0.04 0.97 0.93 3d69H1 VAL 169 HG23 0.01 -0.02 -0.13 -0.04 0.95 0.76 3d69H1 LEU 170 H 0.04 0.22 0.10 -0.55 8.37 8.18 3d69H1 LEU 170 HA -0.35 0.08 0.61 -0.75 4.35 3.94 3d69H1 LEU 170 HB2 -0.05 -0.01 0.01 -0.04 1.64 1.55 3d69H1 LEU 170 HB3 -0.02 0.02 0.17 -0.04 1.64 1.77 3d69H1 LEU 170 HG -0.14 0.09 -0.13 -0.04 1.64 1.41 3d69H1 LEU 170 HD13 -0.34 0.01 -0.10 -0.04 0.93 0.45 3d69H1 LEU 170 HD23 0.00 0.01 0.02 -0.04 0.89 0.89 3d69H1 GLN 171 H -0.16 0.19 0.13 -0.55 8.47 8.09 3d69H1 GLN 171 HA -0.05 0.21 0.55 -0.75 4.36 4.32 3d69H1 GLN 171 HB2 -0.07 -0.11 0.08 -0.04 2.15 2.00 3d69H1 GLN 171 HB3 -0.05 -0.09 0.18 -0.04 2.02 2.02 3d69H1 GLN 171 HG2 -0.05 0.03 -0.03 -0.04 2.40 2.31 3d69H1 GLN 171 HG3 -0.09 0.21 0.06 -0.04 2.39 2.53 3d69H1 GLN 171 HE21 -0.03 0.01 -0.00 -0.04 6.97 6.91 3d69H1 GLN 171 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 3d69H1 SER 172 H -0.03 0.18 0.17 -0.55 8.46 8.24 3d69H1 SER 172 HA -0.02 0.12 0.42 -0.75 4.49 4.26 3d69H1 SER 172 HB2 -0.02 0.05 0.16 -0.04 3.95 4.11 3d69H1 SER 172 HB3 -0.02 -0.05 0.15 -0.04 3.93 3.97 3d69H1 SER 173 H -0.04 0.06 -0.14 -0.55 8.46 7.79 3d69H1 SER 173 HA -0.03 0.09 0.36 -0.75 4.49 4.16 3d69H1 SER 173 HB2 -0.03 0.05 0.09 -0.04 3.95 4.02 3d69H1 SER 173 HB3 -0.02 -0.00 0.07 -0.04 3.93 3.93 3d69H1 GLY 174 H -0.07 0.53 -1.26 -0.55 8.43 7.09 3d69H1 GLY 174 HA2 -0.14 0.09 0.27 -0.51 4.01 3.71 3d69H1 GLY 174 HA3 -0.07 0.02 0.37 -0.51 4.01 3.81 3d69H1 LEU 175 H -0.16 -0.03 -0.02 -0.55 8.37 7.62 3d69H1 LEU 175 HA -0.05 0.28 0.82 -0.75 4.35 4.65 3d69H1 LEU 175 HB2 -0.08 -0.12 0.02 -0.04 1.64 1.41 3d69H1 LEU 175 HB3 -0.06 -0.15 0.03 -0.04 1.64 1.42 3d69H1 LEU 175 HG -0.02 0.24 -0.47 -0.04 1.64 1.34 3d69H1 LEU 175 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 3d69H1 LEU 175 HD23 0.08 0.02 -0.15 -0.04 0.89 0.79 3d69H1 TYR 176 H 0.02 0.63 0.29 -0.55 8.29 8.69 3d69H1 TYR 176 HA -0.14 0.62 0.81 -0.75 4.56 5.09 3d69H1 TYR 176 HB2 0.07 0.06 -0.03 -0.04 3.06 3.12 3d69H1 TYR 176 HB3 -0.01 -0.09 -0.07 -0.04 2.98 2.77 3d69H1 TYR 176 HD2 0.09 0.03 -0.15 -0.04 7.15 7.07 3d69H1 TYR 176 HE2 -0.04 0.03 -0.07 -0.04 6.85 6.73 3d69H1 SER 177 H -0.08 0.22 0.41 -0.55 8.46 8.46 3d69H1 SER 177 HA -0.32 0.12 0.75 -0.75 4.49 4.29 3d69H1 SER 177 HB2 -0.07 -0.01 0.08 -0.04 3.95 3.91 3d69H1 SER 177 HB3 -0.07 0.24 0.22 -0.04 3.93 4.28 3d69H1 LEU 178 H 0.02 0.32 0.10 -0.55 8.37 8.26 3d69H1 LEU 178 HA 0.04 0.17 0.50 -0.75 4.35 4.30 3d69H1 LEU 178 HB2 0.12 0.12 -0.04 -0.04 1.64 1.80 3d69H1 LEU 178 HB3 0.10 -0.03 -0.30 -0.04 1.64 1.37 3d69H1 LEU 178 HG 0.19 -0.08 -0.23 -0.04 1.64 1.48 3d69H1 LEU 178 HD13 0.10 -0.01 -0.47 -0.04 0.93 0.50 3d69H1 LEU 178 HD23 0.11 0.04 -0.10 -0.04 0.89 0.89 3d69H1 SER 179 H 0.13 0.28 0.11 -0.55 8.46 8.44 3d69H1 SER 179 HA 0.11 0.04 0.65 -0.75 4.49 4.54 3d69H1 SER 179 HB2 0.01 -0.04 -0.10 -0.04 3.95 3.78 3d69H1 SER 179 HB3 0.09 0.21 0.16 -0.04 3.93 4.34 3d69H1 SER 180 H 0.24 0.33 0.27 -0.55 8.46 8.75 3d69H1 SER 180 HA 0.25 0.16 0.97 -0.75 4.49 5.11 3d69H1 SER 180 HB2 0.27 -0.03 -0.03 -0.04 3.95 4.13 3d69H1 SER 180 HB3 0.63 -0.05 0.03 -0.04 3.93 4.50 3d69H1 VAL 181 H 0.11 0.29 0.24 -0.55 8.24 8.32 3d69H1 VAL 181 HA 0.04 0.12 1.09 -0.75 4.13 4.62 3d69H1 VAL 181 HB 0.02 0.06 0.10 -0.04 2.12 2.26 3d69H1 VAL 181 HG13 0.17 -0.02 -0.27 -0.04 0.97 0.81 3d69H1 VAL 181 HG23 0.21 0.01 0.08 -0.04 0.95 1.21 3d69H1 VAL 182 H -0.25 0.64 0.45 -0.55 8.24 8.52 3d69H1 VAL 182 HA -0.41 0.34 0.95 -0.75 4.13 4.25 3d69H1 VAL 182 HB -1.49 -0.03 -0.23 -0.04 2.12 0.33 3d69H1 VAL 182 HG13 -0.59 -0.03 -0.19 -0.04 0.97 0.12 3d69H1 VAL 182 HG23 -0.39 0.00 -0.15 -0.04 0.95 0.37 3d69H1 THR 183 H -0.25 0.34 0.25 -0.55 8.28 8.07 3d69H1 THR 183 HA -0.14 0.42 1.03 -0.75 4.39 4.94 3d69H1 THR 183 HB -0.10 -0.03 0.13 -0.04 4.32 4.28 3d69H1 THR 183 HG23 -0.07 -0.02 0.02 -0.04 1.22 1.12 3d69H1 VAL 184 H -0.13 0.24 0.12 -0.55 8.24 7.92 3d69H1 VAL 184 HA -0.08 0.15 0.60 -0.75 4.13 4.06 3d69H1 VAL 184 HB -0.08 0.02 0.09 -0.04 2.12 2.11 3d69H1 VAL 184 HG13 -0.26 -0.01 -0.34 -0.04 0.97 0.32 3d69H1 VAL 184 HG23 -0.39 0.02 -0.31 -0.04 0.95 0.23 3d69H1 PRO 185 HA -0.01 0.15 0.66 -0.51 4.44 4.73 3d69H1 PRO 185 HB2 0.03 -0.24 0.16 -0.04 2.28 2.19 3d69H1 PRO 185 HB3 0.01 0.07 0.15 -0.04 2.02 2.21 3d69H1 PRO 185 HG2 0.03 0.06 0.09 -0.04 2.03 2.17 3d69H1 PRO 185 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 3d69H1 PRO 185 HD2 0.05 0.11 0.16 -0.04 3.68 3.96 3d69H1 PRO 185 HD3 0.00 0.17 0.17 -0.04 3.65 3.96 3d69H1 SER 186 H -0.01 0.29 0.27 -0.55 8.46 8.47 3d69H1 SER 186 HA -0.00 0.05 0.44 -0.75 4.49 4.23 3d69H1 SER 186 HB2 0.00 -0.06 0.15 -0.04 3.95 4.00 3d69H1 SER 186 HB3 -0.01 0.32 0.21 -0.04 3.93 4.41 3d69H1 SER 187 H 0.02 -0.12 -0.71 -0.55 8.46 7.10 3d69H1 SER 187 HA 0.02 0.19 0.63 -0.75 4.49 4.58 3d69H1 SER 187 HB2 0.02 -0.06 0.09 -0.04 3.95 3.96 3d69H1 SER 187 HB3 0.02 0.04 0.00 -0.04 3.93 3.95 3d69H1 SER 188 H 0.05 0.07 0.00 -0.55 8.46 8.04 3d69H1 SER 188 HA 0.05 0.14 0.54 -0.75 4.49 4.46 3d69H1 SER 188 HB2 0.06 0.10 0.19 -0.04 3.95 4.26 3d69H1 SER 188 HB3 0.05 -0.06 0.12 -0.04 3.93 3.99 3d69H1 LEU 189 H 0.09 0.07 -1.18 -0.55 8.37 6.80 3d69H1 LEU 189 HA 0.36 0.08 0.41 -0.75 4.35 4.45 3d69H1 LEU 189 HB2 0.08 0.10 -0.06 -0.04 1.64 1.72 3d69H1 LEU 189 HB3 0.07 0.19 -0.14 -0.04 1.64 1.72 3d69H1 LEU 189 HG 0.09 -0.00 -0.14 -0.04 1.64 1.55 3d69H1 LEU 189 HD13 0.20 -0.13 0.05 -0.04 0.93 1.00 3d69H1 LEU 189 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 3d69H1 GLY 190 H 0.22 0.18 0.10 -0.55 8.43 8.38 3d69H1 GLY 190 HA2 0.07 -0.01 0.40 -0.51 4.01 3.96 3d69H1 GLY 190 HA3 0.06 0.12 0.44 -0.51 4.01 4.12 3d69H1 THR 191 H 0.05 0.24 -1.65 -0.55 8.28 6.37 3d69H1 THR 191 HA -0.02 0.09 0.76 -0.75 4.39 4.47 3d69H1 THR 191 HB -0.00 -0.07 0.12 -0.04 4.32 4.33 3d69H1 THR 191 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.07 3d69H1 GLN 192 H -0.12 0.17 -0.35 -0.55 8.47 7.63 3d69H1 GLN 192 HA -0.17 -0.04 0.32 -0.75 4.36 3.72 3d69H1 GLN 192 HB2 -0.11 0.25 0.42 -0.04 2.15 2.68 3d69H1 GLN 192 HB3 -0.33 0.04 -0.17 -0.04 2.02 1.52 3d69H1 GLN 192 HG2 -0.08 -0.01 -0.05 -0.04 2.40 2.22 3d69H1 GLN 192 HG3 -0.86 -0.04 -0.40 -0.04 2.39 1.06 3d69H1 GLN 192 HE21 -0.03 -0.04 0.03 -0.04 6.97 6.89 3d69H1 GLN 192 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 3d69H1 THR 193 H -0.19 0.14 0.08 -0.55 8.28 7.77 3d69H1 THR 193 HA -0.18 0.13 0.72 -0.75 4.39 4.31 3d69H1 THR 193 HB -0.07 -0.02 0.12 -0.04 4.32 4.31 3d69H1 THR 193 HG23 -0.01 0.00 -0.19 -0.04 1.22 0.98 3d69H1 TYR 194 H 0.00 0.28 0.21 -0.55 8.29 8.23 3d69H1 TYR 194 HA 0.15 0.11 0.78 -0.75 4.56 4.84 3d69H1 TYR 194 HB2 0.16 0.12 0.13 -0.04 3.06 3.43 3d69H1 TYR 194 HB3 0.26 -0.01 -0.03 -0.04 2.98 3.16 3d69H1 TYR 194 HD2 0.09 0.02 -0.03 -0.04 7.15 7.20 3d69H1 TYR 194 HE2 0.04 -0.12 -0.05 -0.04 6.85 6.68 3d69H1 ILE 195 H 0.26 0.23 0.22 -0.55 8.25 8.41 3d69H1 ILE 195 HA -0.01 0.16 0.66 -0.75 4.18 4.24 3d69H1 ILE 195 HB -0.08 0.03 -0.16 -0.04 1.89 1.63 3d69H1 ILE 195 HG12 0.05 -0.07 -0.64 -0.04 1.49 0.79 3d69H1 ILE 195 HG13 0.02 -0.12 -0.13 -0.04 1.21 0.94 3d69H1 ILE 195 HG23 -0.00 0.21 -0.13 -0.04 0.93 0.97 3d69H1 ILE 195 HD13 -0.01 0.02 -0.18 -0.04 0.88 0.67 3d69H1 CYS 196 H -0.36 0.40 0.19 -0.55 8.50 8.18 3d69H1 CYS 196 HA -0.88 0.12 1.14 -0.75 4.58 4.22 3d69H1 CYS 196 HB2 -0.68 -0.01 0.06 -0.04 2.97 2.29 3d69H1 CYS 196 HB3 -1.86 0.03 0.02 -0.04 2.97 1.12 3d69H1 ASN 197 H -0.31 0.69 0.15 -0.55 8.53 8.52 3d69H1 ASN 197 HA -0.13 0.29 0.89 -0.75 4.76 5.06 3d69H1 ASN 197 HB2 -0.07 -0.02 0.10 -0.04 2.88 2.85 3d69H1 ASN 197 HB3 -0.06 0.08 0.07 -0.04 2.79 2.84 3d69H1 ASN 197 HD21 -0.03 -0.32 -0.13 -0.04 7.03 6.50 3d69H1 ASN 197 HD22 -0.07 0.21 -0.21 -0.04 7.74 7.63 3d69H1 VAL 198 H -0.18 0.20 -0.27 -0.55 8.24 7.45 3d69H1 VAL 198 HA -0.09 0.06 0.44 -0.75 4.13 3.78 3d69H1 VAL 198 HB -0.08 -0.05 -0.04 -0.04 2.12 1.90 3d69H1 VAL 198 HG13 -0.05 -0.01 -0.03 -0.04 0.97 0.84 3d69H1 VAL 198 HG23 -0.16 0.02 -0.03 -0.04 0.95 0.74 3d69H1 ASN 199 H -0.04 0.42 0.19 -0.55 8.53 8.55 3d69H1 ASN 199 HA -0.02 0.15 0.65 -0.75 4.76 4.78 3d69H1 ASN 199 HB2 -0.03 0.18 -0.17 -0.04 2.88 2.82 3d69H1 ASN 199 HB3 -0.03 -0.10 -0.07 -0.04 2.79 2.55 3d69H1 ASN 199 HD21 -0.03 -0.01 -0.16 -0.04 7.03 6.79 3d69H1 ASN 199 HD22 -0.02 -0.08 -0.13 -0.04 7.74 7.46 3d69H1 HIS 200 H 0.04 0.78 0.22 -0.55 8.41 8.90 3d69H1 HIS 200 HA -0.17 0.16 0.88 -0.75 4.63 4.75 3d69H1 HIS 200 HB2 -0.16 -0.03 -0.02 -0.04 3.26 3.01 3d69H1 HIS 200 HB3 -0.10 -0.02 0.13 -0.04 3.20 3.18 3d69H1 HIS 200 HD2 -0.28 0.26 0.14 -0.04 6.97 7.04 3d69H1 HIS 200 HE1 -0.03 0.10 0.18 -0.04 7.75 7.96 3d69H1 LYS 201 H -0.04 0.25 0.04 -0.55 8.42 8.12 3d69H1 LYS 201 HA -0.09 0.06 0.34 -0.75 4.32 3.87 3d69H1 LYS 201 HB2 -0.06 -0.02 0.07 -0.04 1.87 1.81 3d69H1 LYS 201 HB3 -0.10 0.05 0.13 -0.04 1.79 1.82 3d69H1 LYS 201 HG2 -0.06 -0.01 -0.03 -0.04 1.46 1.32 3d69H1 LYS 201 HG3 -0.07 0.02 -0.07 -0.04 1.46 1.30 3d69H1 LYS 201 HD2 -0.04 0.00 -0.05 -0.04 1.69 1.56 3d69H1 LYS 201 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.54 3d69H1 LYS 201 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3d69H1 LYS 201 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.89 3d69H1 PRO 202 HA -0.13 0.07 0.43 -0.51 4.44 4.30 3d69H1 PRO 202 HB2 -0.32 -0.05 0.17 -0.04 2.28 2.04 3d69H1 PRO 202 HB3 -0.10 0.03 0.10 -0.04 2.02 2.00 3d69H1 PRO 202 HG2 -0.13 -0.01 0.09 -0.04 2.03 1.93 3d69H1 PRO 202 HG3 -0.11 0.03 0.10 -0.04 2.03 2.01 3d69H1 PRO 202 HD2 -0.48 0.19 0.04 -0.04 3.68 3.39 3d69H1 PRO 202 HD3 -0.15 0.07 0.18 -0.04 3.65 3.70 3d69H1 SER 203 H -0.51 0.14 -0.13 -0.55 8.46 7.41 3d69H1 SER 203 HA -0.07 0.04 0.24 -0.75 4.49 3.94 3d69H1 SER 203 HB2 0.00 -0.00 -0.05 -0.04 3.95 3.86 3d69H1 SER 203 HB3 -0.03 0.01 -0.31 -0.04 3.93 3.57 3d69H1 ASN 204 H -0.15 0.43 -1.25 -0.55 8.53 7.02 3d69H1 ASN 204 HA -0.07 0.05 0.37 -0.75 4.76 4.35 3d69H1 ASN 204 HB2 -0.04 -0.01 -0.10 -0.04 2.88 2.68 3d69H1 ASN 204 HB3 -0.04 -0.10 0.20 -0.04 2.79 2.81 3d69H1 ASN 204 HD21 -0.05 -0.17 0.09 -0.04 7.03 6.86 3d69H1 ASN 204 HD22 -0.07 0.53 0.25 -0.04 7.74 8.41 3d69H1 THR 205 H -0.05 0.55 0.05 -0.55 8.28 8.28 3d69H1 THR 205 HA -0.02 0.17 0.91 -0.75 4.39 4.69 3d69H1 THR 205 HB 0.04 -0.12 -0.03 -0.04 4.32 4.18 3d69H1 THR 205 HG23 0.00 -0.00 -0.06 -0.04 1.22 1.12 3d69H1 LYS 206 H -0.02 0.28 0.19 -0.55 8.42 8.32 3d69H1 LYS 206 HA -0.03 0.18 0.75 -0.75 4.32 4.48 3d69H1 LYS 206 HB2 -0.03 -0.04 -0.02 -0.04 1.87 1.75 3d69H1 LYS 206 HB3 -0.04 0.04 0.02 -0.04 1.79 1.78 3d69H1 LYS 206 HG2 -0.03 0.08 -0.01 -0.04 1.46 1.46 3d69H1 LYS 206 HG3 -0.03 -0.05 -0.36 -0.04 1.46 0.98 3d69H1 LYS 206 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.52 3d69H1 LYS 206 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.57 3d69H1 LYS 206 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.85 3d69H1 LYS 206 HE3 -0.02 -0.00 -0.11 -0.04 2.99 2.82 3d69H1 VAL 207 H -0.06 0.51 0.09 -0.55 8.24 8.23 3d69H1 VAL 207 HA -0.05 0.12 0.59 -0.75 4.13 4.04 3d69H1 VAL 207 HB -0.07 -0.06 -0.08 -0.04 2.12 1.87 3d69H1 VAL 207 HG13 -0.08 -0.07 -0.10 -0.04 0.97 0.68 3d69H1 VAL 207 HG23 -0.05 0.01 -0.22 -0.04 0.95 0.64 3d69H1 ASP 208 H -0.05 0.18 0.00 -0.55 8.40 7.98 3d69H1 ASP 208 HA -0.11 0.50 0.95 -0.75 4.63 5.22 3d69H1 ASP 208 HB2 -0.04 -0.02 0.08 -0.04 2.71 2.69 3d69H1 ASP 208 HB3 -0.05 -0.01 0.11 -0.04 2.70 2.71 3d69H1 LYS 209 H -0.10 0.12 -0.08 -0.55 8.42 7.81 3d69H1 LYS 209 HA -0.03 0.06 0.48 -0.75 4.32 4.08 3d69H1 LYS 209 HB2 -0.08 -0.06 0.03 -0.04 1.87 1.72 3d69H1 LYS 209 HB3 -0.05 0.02 -0.11 -0.04 1.79 1.61 3d69H1 LYS 209 HG2 -0.02 0.00 -0.05 -0.04 1.46 1.34 3d69H1 LYS 209 HG3 -0.01 0.02 -0.28 -0.04 1.46 1.15 3d69H1 LYS 209 HD2 0.04 0.03 -0.28 -0.04 1.69 1.44 3d69H1 LYS 209 HD3 0.01 -0.23 0.11 -0.04 1.68 1.54 3d69H1 LYS 209 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 3d69H1 LYS 209 HE3 0.10 0.01 -0.01 -0.04 2.99 3.05 3d69H1 LYS 210 H 0.00 0.14 0.19 -0.55 8.42 8.20 3d69H1 LYS 210 HA 0.02 0.14 0.85 -0.75 4.32 4.58 3d69H1 LYS 210 HB2 0.02 -0.02 0.13 -0.04 1.87 1.96 3d69H1 LYS 210 HB3 0.03 0.04 -0.02 -0.04 1.79 1.80 3d69H1 LYS 210 HG2 -0.00 0.01 -0.12 -0.04 1.46 1.31 3d69H1 LYS 210 HG3 -0.01 0.05 0.06 -0.04 1.46 1.53 3d69H1 LYS 210 HD2 0.00 -0.02 0.01 -0.04 1.69 1.65 3d69H1 LYS 210 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 3d69H1 LYS 210 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3d69H1 LYS 210 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.87 3d69H1 VAL 211 H 0.11 0.42 0.26 -0.55 8.24 8.48 3d69H1 VAL 211 HA 0.09 0.12 0.91 -0.75 4.13 4.49 3d69H1 VAL 211 HB 0.23 0.02 0.10 -0.04 2.12 2.42 3d69H1 VAL 211 HG13 0.13 0.01 -0.18 -0.04 0.97 0.89 3d69H1 VAL 211 HG23 0.12 0.03 -0.08 -0.04 0.95 0.98 3d69H1 GLU 212 H 0.08 0.21 0.15 -0.55 8.60 8.49 3d69H1 GLU 212 HA 0.13 0.17 0.89 -0.75 4.29 4.73 3d69H1 GLU 212 HB2 0.06 0.06 0.00 -0.04 2.09 2.17 3d69H1 GLU 212 HB3 0.06 0.02 0.12 -0.04 1.99 2.16 3d69H1 GLU 212 HG2 0.06 -0.03 -0.25 -0.04 2.34 2.08 3d69H1 GLU 212 HG3 0.04 0.01 -0.05 -0.04 2.34 2.29 3d69H1 PRO 213 HA 0.05 0.07 0.46 -0.51 4.44 4.51 3d69H1 PRO 213 HB2 0.04 -0.01 0.02 -0.04 2.28 2.29 3d69H1 PRO 213 HB3 0.04 0.08 0.04 -0.04 2.02 2.14 3d69H1 PRO 213 HG2 0.07 0.02 0.07 -0.04 2.03 2.15 3d69H1 PRO 213 HG3 0.08 0.05 0.08 -0.04 2.03 2.20 3d69H1 PRO 213 HD2 0.08 0.10 0.23 -0.04 3.68 4.05 3d69H1 PRO 213 HD3 0.14 0.12 0.25 -0.04 3.65 4.12 3d69H1 LYS 214 H 0.03 0.21 0.19 -0.55 8.42 8.30 3d69H1 LYS 214 HA 0.03 0.07 0.62 -0.75 4.32 4.28 3d69H1 LYS 214 HB2 0.02 -0.04 0.15 -0.04 1.87 1.96 3d69H1 LYS 214 HB3 0.02 -0.01 0.16 -0.04 1.79 1.91 3d69H1 LYS 214 HG2 0.01 0.14 -0.03 -0.04 1.46 1.53 3d69H1 LYS 214 HG3 0.02 -0.02 0.06 -0.04 1.46 1.47 3d69H1 LYS 214 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 3d69H1 LYS 214 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3d69H1 LYS 214 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 3d69H1 LYS 214 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 3d69H1 SER 215 H 0.02 0.16 0.19 -0.55 8.46 8.29 3d69H1 SER 215 HA 0.01 0.11 0.65 -0.75 4.49 4.51 3d69H1 SER 215 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 3d69H1 SER 215 HB3 0.02 0.09 0.12 -0.04 3.93 4.11 3d69H1 CYS 216 H 0.01 0.04 0.13 -0.55 8.50 8.13 3d69H1 CYS 216 HA 0.01 0.04 0.35 -0.75 4.58 4.23 3d69H1 CYS 216 HB2 0.00 -0.06 0.08 -0.04 2.97 2.95 3d69H1 CYS 216 HB3 0.01 0.02 0.13 -0.04 2.97 3.09 3d69H1 ASP 217 H 0.00 0.06 0.07 -0.55 8.40 7.99 3d69H1 ASP 217 HA 0.00 0.23 0.37 -0.75 4.63 4.47 3d69H1 ASP 217 HB2 -0.00 0.02 0.08 -0.04 2.71 2.77 3d69H1 ASP 217 HB3 -0.00 -0.02 0.10 -0.04 2.70 2.73