============================================================================= 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. HIS 3 0.900 9.261 50.374 -7.816 -99.200 -91.000 HIS 11 0.900 -19.049 55.792 -4.313 -99.200 -91.000 HIS 14 0.900 -18.073 53.180 -9.021 -99.200 -91.000 TYR 31 0.840 3.091 41.913 -21.255 -99.200 -91.000 PHE 38 1.000 -11.929 40.404 -4.902 -99.200 -91.000 HIS 58 0.900 1.717 48.682 0.222 -99.200 -91.000 TYR 61 0.840 0.851 45.982 -11.796 -99.200 -91.000 HIS 67 0.900 8.549 45.836 -9.628 -99.200 -91.000 TYR 68 0.840 3.811 49.895 -14.076 -99.200 -91.000 HIS 70 0.900 -2.488 48.598 -8.337 -99.200 -91.000 HIS 76 0.900 -13.473 58.764 0.923 -99.200 -91.000 TYR 79 0.840 -8.297 53.958 -2.059 -99.200 -91.000 HIS 110 0.900 -11.087 57.882 -3.642 -99.200 -91.000 TYR 121 0.840 1.786 62.522 -15.359 -99.200 -91.000 PHE 125 1.000 -10.424 48.604 -16.767 -99.200 -91.000 TYR 152 0.840 -12.590 68.482 -8.664 -99.200 -91.000 PHE 154 1.000 -6.086 65.335 -12.070 -99.200 -91.000 TRP 176 1.040 -15.055 41.012 -21.774 -99.200 -91.000 TRP6 176 1.020 -15.664 43.289 -21.938 -99.200 -91.000 PHE 186 1.000 -4.201 54.018 -23.211 -99.200 -91.000 TYR 190 0.840 -1.840 60.389 -19.588 -99.200 -91.000 PHE 202 1.000 21.088 72.757 -0.886 -99.200 -91.000 PHE 210 1.000 26.999 73.687 15.974 -99.200 -91.000 PHE 253 1.000 32.974 62.974 13.273 -99.200 -91.000 HIS 293 0.900 4.178 81.404 0.032 -99.200 -91.000 PHE 296 1.000 -0.684 76.211 5.812 -99.200 -91.000 TYR 301 0.840 -6.355 60.543 10.220 -99.200 -91.000 HIS 311 0.900 -6.039 60.298 24.321 -99.200 -91.000 PHE 314 1.000 -9.304 70.391 16.357 -99.200 -91.000 PHE 315 1.000 -15.716 71.557 21.122 -99.200 -91.000 TYR 318 0.840 -6.383 72.599 18.260 -99.200 -91.000 PHE 322 1.000 -1.159 74.593 11.931 -99.200 -91.000 TYR 323 0.840 8.387 69.356 13.704 -99.200 -91.000 PHE 324 1.000 4.101 74.211 8.087 -99.200 -91.000 HIS 356 0.900 7.011 84.634 14.135 -99.200 -91.000 PHE 366 1.000 0.058 70.968 7.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg1G1 LYS 9 HA -0.01 0.03 0.24 -0.75 4.32 3.82 1dg1G1 LYS 9 HB2 0.01 -0.11 -0.07 -0.04 1.87 1.66 1dg1G1 LYS 9 HB3 -0.01 0.11 -0.05 -0.04 1.79 1.79 1dg1G1 LYS 9 HG2 -0.00 0.06 -0.01 -0.04 1.46 1.47 1dg1G1 LYS 9 HG3 -0.00 -0.10 -0.01 -0.04 1.46 1.31 1dg1G1 LYS 9 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 1dg1G1 LYS 9 HD3 0.03 -0.08 -0.13 -0.04 1.68 1.45 1dg1G1 LYS 9 HE2 0.02 -0.12 -0.58 -0.04 2.99 2.27 1dg1G1 LYS 9 HE3 0.00 0.13 -0.37 -0.04 2.99 2.71 1dg1G1 PRO 10 HA 0.00 0.03 0.58 -0.51 4.44 4.54 1dg1G1 PRO 10 HB2 -0.08 -0.03 -0.00 -0.04 2.28 2.13 1dg1G1 PRO 10 HB3 -0.03 0.02 0.09 -0.04 2.02 2.05 1dg1G1 PRO 10 HG2 -0.03 0.01 0.07 -0.04 2.03 2.04 1dg1G1 PRO 10 HG3 -0.02 0.00 0.08 -0.04 2.03 2.05 1dg1G1 PRO 10 HD2 -0.05 0.28 0.33 -0.04 3.68 4.20 1dg1G1 PRO 10 HD3 -0.02 0.09 0.23 -0.04 3.65 3.91 1dg1G1 HIS 11 H 0.07 0.15 0.19 -0.55 8.41 8.28 1dg1G1 HIS 11 HA -0.07 0.36 1.07 -0.75 4.63 5.24 1dg1G1 HIS 11 HB2 0.01 0.05 -0.00 -0.04 3.26 3.28 1dg1G1 HIS 11 HB3 -0.01 -0.06 0.17 -0.04 3.20 3.26 1dg1G1 HIS 11 HD2 0.00 -0.05 -0.46 -0.04 6.97 6.42 1dg1G1 HIS 11 HE1 0.13 -0.06 -0.11 -0.04 7.75 7.67 1dg1G1 VAL 12 H -0.50 0.51 0.29 -0.55 8.24 7.99 1dg1G1 VAL 12 HA -0.01 0.18 0.93 -0.75 4.13 4.47 1dg1G1 VAL 12 HB -0.29 -0.07 -0.06 -0.04 2.12 1.65 1dg1G1 VAL 12 HG13 0.07 0.03 -0.09 -0.04 0.97 0.94 1dg1G1 VAL 12 HG23 -0.14 0.03 -0.25 -0.04 0.95 0.55 1dg1G1 ASN 13 H 0.05 0.19 0.22 -0.55 8.53 8.44 1dg1G1 ASN 13 HA 0.01 0.26 1.13 -0.75 4.76 5.41 1dg1G1 ASN 13 HB2 0.07 -0.17 0.09 -0.04 2.88 2.82 1dg1G1 ASN 13 HB3 0.07 0.22 0.13 -0.04 2.79 3.17 1dg1G1 ASN 13 HD21 0.15 0.03 -0.05 -0.04 7.03 7.12 1dg1G1 ASN 13 HD22 0.10 -0.02 0.02 -0.04 7.74 7.79 1dg1G1 VAL 14 H 0.00 0.63 0.43 -0.55 8.24 8.75 1dg1G1 VAL 14 HA -0.00 0.36 0.98 -0.75 4.13 4.72 1dg1G1 VAL 14 HB -0.03 -0.10 0.03 -0.04 2.12 1.98 1dg1G1 VAL 14 HG13 0.12 -0.02 -0.34 -0.04 0.97 0.70 1dg1G1 VAL 14 HG23 0.03 -0.03 -0.24 -0.04 0.95 0.68 1dg1G1 GLY 15 H -0.15 0.36 0.36 -0.55 8.43 8.45 1dg1G1 GLY 15 HA2 -0.73 0.04 0.62 -0.51 4.01 3.42 1dg1G1 GLY 15 HA3 -0.19 0.10 0.47 -0.51 4.01 3.88 1dg1G1 THR 16 H -0.12 0.43 0.35 -0.55 8.28 8.40 1dg1G1 THR 16 HA -0.06 0.23 0.94 -0.75 4.39 4.75 1dg1G1 THR 16 HB 0.04 -0.13 0.06 -0.04 4.32 4.25 1dg1G1 THR 16 HG23 0.11 0.03 0.02 -0.04 1.22 1.33 1dg1G1 ILE 17 H -0.10 0.59 0.41 -0.55 8.25 8.60 1dg1G1 ILE 17 HA -0.74 0.10 0.63 -0.75 4.18 3.41 1dg1G1 ILE 17 HB -0.51 -0.05 0.05 -0.04 1.89 1.34 1dg1G1 ILE 17 HG12 -0.14 0.02 -0.22 -0.04 1.49 1.11 1dg1G1 ILE 17 HG13 -0.11 -0.12 -0.19 -0.04 1.21 0.76 1dg1G1 ILE 17 HG23 -0.47 0.03 -0.28 -0.04 0.93 0.17 1dg1G1 ILE 17 HD13 -0.14 0.04 -0.21 -0.04 0.88 0.53 1dg1G1 GLY 18 H 0.21 0.26 0.18 -0.55 8.43 8.53 1dg1G1 GLY 18 HA2 0.15 0.04 0.28 -0.51 4.01 3.98 1dg1G1 GLY 18 HA3 0.11 0.24 0.80 -0.51 4.01 4.65 1dg1G1 HIS 19 H 0.42 0.15 0.14 -0.55 8.41 8.57 1dg1G1 HIS 19 HA -0.02 0.05 0.51 -0.75 4.63 4.41 1dg1G1 HIS 19 HB2 0.09 -0.16 0.09 -0.04 3.26 3.25 1dg1G1 HIS 19 HB3 0.17 0.11 0.13 -0.04 3.20 3.57 1dg1G1 HIS 19 HD2 -0.40 0.21 -0.03 -0.04 6.97 6.70 1dg1G1 HIS 19 HE1 -0.09 0.08 0.08 -0.04 7.75 7.77 1dg1G1 VAL 20 H -0.65 0.08 0.20 -0.55 8.24 7.32 1dg1G1 VAL 20 HA -0.05 0.06 0.47 -0.75 4.13 3.84 1dg1G1 VAL 20 HB -0.11 0.03 0.12 -0.04 2.12 2.12 1dg1G1 VAL 20 HG13 -0.11 0.03 0.17 -0.04 0.97 1.02 1dg1G1 VAL 20 HG23 -0.42 0.01 0.04 -0.04 0.95 0.54 1dg1G1 ASP 21 H -0.01 0.15 0.20 -0.55 8.40 8.19 1dg1G1 ASP 21 HA 0.03 -0.03 0.35 -0.75 4.63 4.22 1dg1G1 ASP 21 HB2 -0.06 0.12 -0.30 -0.04 2.71 2.43 1dg1G1 ASP 21 HB3 -0.01 0.02 0.18 -0.04 2.70 2.85 1dg1G1 HIS 22 H 0.07 0.27 -0.46 -0.55 8.41 7.74 1dg1G1 HIS 22 HA 0.06 0.14 0.62 -0.75 4.63 4.69 1dg1G1 HIS 22 HB2 0.08 0.34 0.07 -0.04 3.26 3.70 1dg1G1 HIS 22 HB3 0.07 -0.04 -0.14 -0.04 3.20 3.05 1dg1G1 HIS 22 HD2 0.15 -0.25 0.20 -0.04 6.97 7.02 1dg1G1 HIS 22 HE1 -0.00 0.16 0.00 -0.04 7.75 7.87 1dg1G1 GLY 23 H 0.12 -0.04 -0.08 -0.55 8.43 7.89 1dg1G1 GLY 23 HA2 0.09 -0.01 0.16 -0.51 4.01 3.75 1dg1G1 GLY 23 HA3 0.10 0.22 0.86 -0.51 4.01 4.67 1dg1G1 LYS 24 H 0.09 0.08 0.03 -0.55 8.42 8.06 1dg1G1 LYS 24 HA 0.04 0.15 0.31 -0.75 4.32 4.06 1dg1G1 LYS 24 HB2 0.09 -0.01 0.03 -0.04 1.87 1.95 1dg1G1 LYS 24 HB3 0.09 0.12 -0.05 -0.04 1.79 1.90 1dg1G1 LYS 24 HG2 0.04 0.12 -0.21 -0.04 1.46 1.37 1dg1G1 LYS 24 HG3 0.10 -0.16 -0.08 -0.04 1.46 1.28 1dg1G1 LYS 24 HD2 0.16 0.11 -0.17 -0.04 1.69 1.75 1dg1G1 LYS 24 HD3 0.04 0.05 -0.30 -0.04 1.68 1.43 1dg1G1 LYS 24 HE2 0.12 0.07 -0.29 -0.04 2.99 2.85 1dg1G1 LYS 24 HE3 0.12 -0.15 -0.03 -0.04 2.99 2.88 1dg1G1 THR 25 H 0.00 0.04 -0.16 -0.55 8.28 7.62 1dg1G1 THR 25 HA -0.13 0.20 0.36 -0.75 4.39 4.07 1dg1G1 THR 25 HB -0.32 -0.07 -0.04 -0.04 4.32 3.85 1dg1G1 THR 25 HG23 -0.60 0.03 -0.18 -0.04 1.22 0.44 1dg1G1 THR 26 H 0.07 0.01 -0.26 -0.55 8.28 7.54 1dg1G1 THR 26 HA 0.26 0.10 0.34 -0.75 4.39 4.34 1dg1G1 THR 26 HB 0.08 0.01 0.01 -0.04 4.32 4.38 1dg1G1 THR 26 HG23 0.06 0.00 -0.23 -0.04 1.22 1.01 1dg1G1 LEU 27 H -0.04 0.52 -0.28 -0.55 8.37 8.02 1dg1G1 LEU 27 HA -0.19 -0.05 0.41 -0.75 4.35 3.77 1dg1G1 LEU 27 HB2 -0.22 -0.10 0.04 -0.04 1.64 1.32 1dg1G1 LEU 27 HB3 -0.11 0.17 0.11 -0.04 1.64 1.77 1dg1G1 LEU 27 HG -0.27 0.07 -0.32 -0.04 1.64 1.08 1dg1G1 LEU 27 HD13 -0.91 -0.03 -0.07 -0.04 0.93 -0.13 1dg1G1 LEU 27 HD23 -0.26 0.01 -0.12 -0.04 0.89 0.48 1dg1G1 THR 28 H -0.10 0.57 -0.07 -0.55 8.28 8.13 1dg1G1 THR 28 HA -0.33 0.03 0.25 -0.75 4.39 3.59 1dg1G1 THR 28 HB -0.16 0.05 0.05 -0.04 4.32 4.22 1dg1G1 THR 28 HG23 -0.43 0.01 -0.19 -0.04 1.22 0.57 1dg1G1 ALA 29 H -0.12 0.43 -0.37 -0.55 8.40 7.78 1dg1G1 ALA 29 HA -0.09 0.10 0.45 -0.75 4.34 4.04 1dg1G1 ALA 29 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 1dg1G1 ALA 30 H -0.08 0.55 0.01 -0.55 8.40 8.33 1dg1G1 ALA 30 HA -0.05 0.02 0.38 -0.75 4.34 3.93 1dg1G1 ALA 30 HB3 -0.08 0.01 0.11 -0.04 1.41 1.41 1dg1G1 ILE 31 H -0.22 0.61 -0.29 -0.55 8.25 7.81 1dg1G1 ILE 31 HA -0.24 -0.03 0.28 -0.75 4.18 3.44 1dg1G1 ILE 31 HB -0.48 0.18 0.06 -0.04 1.89 1.60 1dg1G1 ILE 31 HG12 -0.28 -0.05 -0.08 -0.04 1.49 1.03 1dg1G1 ILE 31 HG13 -0.29 0.13 -0.05 -0.04 1.21 0.96 1dg1G1 ILE 31 HG23 -1.00 0.00 -0.23 -0.04 0.93 -0.33 1dg1G1 ILE 31 HD13 -0.24 -0.01 -0.19 -0.04 0.88 0.40 1dg1G1 THR 32 H -0.23 0.42 -0.12 -0.55 8.28 7.79 1dg1G1 THR 32 HA -0.11 0.06 0.27 -0.75 4.39 3.85 1dg1G1 THR 32 HB 0.00 0.15 0.15 -0.04 4.32 4.58 1dg1G1 THR 32 HG23 -0.03 0.07 0.03 -0.04 1.22 1.24 1dg1G1 THR 33 H -0.09 0.37 -0.46 -0.55 8.28 7.55 1dg1G1 THR 33 HA -0.03 0.01 0.50 -0.75 4.39 4.12 1dg1G1 THR 33 HB -0.04 0.02 0.17 -0.04 4.32 4.43 1dg1G1 THR 33 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.05 1dg1G1 VAL 34 H -0.07 0.70 0.10 -0.55 8.24 8.42 1dg1G1 VAL 34 HA -0.06 0.02 0.36 -0.75 4.13 3.69 1dg1G1 VAL 34 HB -0.08 0.08 0.08 -0.04 2.12 2.16 1dg1G1 VAL 34 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.73 1dg1G1 VAL 34 HG23 -0.02 -0.02 0.03 -0.04 0.95 0.90 1dg1G1 LEU 35 H -0.10 0.69 -0.13 -0.55 8.37 8.29 1dg1G1 LEU 35 HA -0.10 -0.02 0.41 -0.75 4.35 3.88 1dg1G1 LEU 35 HB2 -0.03 0.07 0.01 -0.04 1.64 1.66 1dg1G1 LEU 35 HB3 0.16 0.20 0.01 -0.04 1.64 1.97 1dg1G1 LEU 35 HG -0.14 0.02 -0.01 -0.04 1.64 1.47 1dg1G1 LEU 35 HD13 -0.01 0.02 -0.21 -0.04 0.93 0.69 1dg1G1 LEU 35 HD23 0.19 -0.02 -0.06 -0.04 0.89 0.95 1dg1G1 ALA 36 H -0.02 0.31 -0.55 -0.55 8.40 7.60 1dg1G1 ALA 36 HA 0.05 0.07 -0.28 -0.75 4.34 3.42 1dg1G1 ALA 36 HB3 0.01 0.08 -0.25 -0.04 1.41 1.21 1dg1G1 LYS 37 H -0.04 0.49 -0.25 -0.55 8.42 8.07 1dg1G1 LYS 37 HA -0.02 0.01 0.42 -0.75 4.32 3.96 1dg1G1 LYS 37 HB2 -0.03 0.05 0.06 -0.04 1.87 1.90 1dg1G1 LYS 37 HB3 -0.07 0.07 0.12 -0.04 1.79 1.87 1dg1G1 LYS 37 HG2 -0.04 0.00 -0.10 -0.04 1.46 1.27 1dg1G1 LYS 37 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.38 1dg1G1 LYS 37 HD2 -0.02 -0.00 -0.08 -0.04 1.69 1.55 1dg1G1 LYS 37 HD3 -0.04 -0.03 -0.06 -0.04 1.68 1.51 1dg1G1 LYS 37 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1dg1G1 LYS 37 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1dg1G1 THR 38 H -0.16 0.42 -0.26 -0.55 8.28 7.73 1dg1G1 THR 38 HA -0.16 0.08 0.68 -0.75 4.39 4.24 1dg1G1 THR 38 HB -0.86 0.01 0.12 -0.04 4.32 3.55 1dg1G1 THR 38 HG23 -0.48 -0.03 -0.07 -0.04 1.22 0.60 1dg1G1 TYR 39 H -0.17 0.60 0.15 -0.55 8.29 8.32 1dg1G1 TYR 39 HA 0.02 0.13 0.88 -0.75 4.56 4.85 1dg1G1 TYR 39 HB2 0.05 0.22 0.05 -0.04 3.06 3.33 1dg1G1 TYR 39 HB3 0.04 -0.04 0.07 -0.04 2.98 3.01 1dg1G1 TYR 39 HD2 0.03 0.13 0.00 -0.04 7.15 7.27 1dg1G1 TYR 39 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.77 1dg1G1 GLY 40 H 0.04 0.17 -0.40 -0.55 8.43 7.70 1dg1G1 GLY 40 HA2 0.05 0.03 0.41 -0.51 4.01 3.98 1dg1G1 GLY 40 HA3 0.08 0.06 0.55 -0.51 4.01 4.18 1dg1G1 GLY 41 H 0.05 0.26 0.25 -0.55 8.43 8.44 1dg1G1 GLY 41 HA2 0.07 0.02 0.27 -0.51 4.01 3.87 1dg1G1 GLY 41 HA3 0.08 0.13 0.64 -0.51 4.01 4.36 1dg1G1 ALA 42 H 0.07 0.26 0.16 -0.55 8.40 8.34 1dg1G1 ALA 42 HA 0.03 0.12 0.99 -0.75 4.34 4.73 1dg1G1 ALA 42 HB3 0.04 0.02 0.02 -0.04 1.41 1.44 1dg1G1 ALA 43 H 0.02 0.10 0.11 -0.55 8.40 8.08 1dg1G1 ALA 43 HA 0.00 0.12 0.24 -0.75 4.34 3.94 1dg1G1 ALA 43 HB3 0.00 0.00 0.01 -0.04 1.41 1.38 1dg1G1 ARG 44 H -0.01 0.20 0.11 -0.55 8.46 8.22 1dg1G1 ARG 44 HA 0.01 0.14 0.80 -0.75 4.34 4.55 1dg1G1 ARG 44 HB2 0.01 0.11 0.00 -0.04 1.90 1.98 1dg1G1 ARG 44 HB3 -0.02 -0.05 0.01 -0.04 1.80 1.71 1dg1G1 ARG 44 HG2 0.01 0.04 -0.05 -0.04 1.67 1.63 1dg1G1 ARG 44 HG3 0.00 -0.02 -0.08 -0.04 1.67 1.53 1dg1G1 ARG 44 HD2 0.02 -0.08 0.12 -0.04 3.22 3.24 1dg1G1 ARG 44 HD3 0.03 0.08 -0.01 -0.04 3.22 3.27 1dg1G1 ALA 45 H 0.02 0.17 0.06 -0.55 8.40 8.10 1dg1G1 ALA 45 HA 0.05 0.10 0.50 -0.75 4.34 4.24 1dg1G1 ALA 45 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 1dg1G1 PHE 46 H 0.18 0.18 0.14 -0.55 8.34 8.29 1dg1G1 PHE 46 HA -0.02 0.13 0.30 -0.75 4.62 4.27 1dg1G1 PHE 46 HB2 -0.03 0.07 0.11 -0.04 3.15 3.26 1dg1G1 PHE 46 HB3 -0.02 -0.05 0.13 -0.04 3.06 3.08 1dg1G1 PHE 46 HD2 -0.02 0.04 -0.31 -0.04 7.28 6.94 1dg1G1 PHE 46 HE2 -0.01 -0.05 -0.12 -0.04 7.38 7.16 1dg1G1 PHE 46 HZ -0.01 -0.02 -0.08 -0.04 7.32 7.17 1dg1G1 ASP 47 H 0.27 0.11 -0.11 -0.55 8.40 8.12 1dg1G1 ASP 47 HA 0.27 0.03 0.32 -0.75 4.63 4.50 1dg1G1 ASP 47 HB2 0.09 -0.02 0.04 -0.04 2.71 2.78 1dg1G1 ASP 47 HB3 0.08 0.09 -0.03 -0.04 2.70 2.80 1dg1G1 GLN 48 H 0.05 0.08 -0.32 -0.55 8.47 7.73 1dg1G1 GLN 48 HA 0.01 0.09 0.30 -0.75 4.36 4.01 1dg1G1 GLN 48 HB2 0.02 -0.03 0.05 -0.04 2.15 2.15 1dg1G1 GLN 48 HB3 0.01 0.09 -0.07 -0.04 2.02 2.00 1dg1G1 GLN 48 HG2 0.01 0.07 0.02 -0.04 2.40 2.46 1dg1G1 GLN 48 HG3 0.02 -0.01 -0.00 -0.04 2.39 2.35 1dg1G1 GLN 48 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1dg1G1 GLN 48 HE22 0.02 0.07 0.01 -0.04 7.69 7.74 1dg1G1 ILE 49 H -0.07 0.31 -0.38 -0.55 8.25 7.56 1dg1G1 ILE 49 HA -0.07 0.10 0.41 -0.75 4.18 3.87 1dg1G1 ILE 49 HB -0.28 0.04 0.05 -0.04 1.89 1.66 1dg1G1 ILE 49 HG12 -0.07 0.02 -0.16 -0.04 1.49 1.24 1dg1G1 ILE 49 HG13 -0.06 0.12 -0.17 -0.04 1.21 1.05 1dg1G1 ILE 49 HG23 -0.14 -0.03 -0.18 -0.04 0.93 0.54 1dg1G1 ILE 49 HD13 -0.12 -0.04 -0.24 -0.04 0.88 0.44 1dg1G1 ASP 50 H -0.21 0.57 -0.03 -0.55 8.40 8.18 1dg1G1 ASP 50 HA -0.19 -0.06 0.31 -0.75 4.63 3.92 1dg1G1 ASP 50 HB2 -0.43 -0.09 -0.03 -0.04 2.71 2.11 1dg1G1 ASP 50 HB3 0.03 0.08 0.10 -0.04 2.70 2.88 1dg1G1 ASN 51 H -0.02 0.67 -0.12 -0.55 8.53 8.52 1dg1G1 ASN 51 HA -0.01 0.02 0.58 -0.75 4.76 4.59 1dg1G1 ASN 51 HB2 0.01 0.09 0.09 -0.04 2.88 3.03 1dg1G1 ASN 51 HB3 0.00 0.01 0.10 -0.04 2.79 2.86 1dg1G1 ASN 51 HD21 0.04 -0.05 -0.04 -0.04 7.03 6.93 1dg1G1 ASN 51 HD22 0.05 0.01 -0.01 -0.04 7.74 7.75 1dg1G1 ALA 52 H -0.05 0.32 -0.16 -0.55 8.40 7.97 1dg1G1 ALA 52 HA -0.03 0.17 0.31 -0.75 4.34 4.03 1dg1G1 ALA 52 HB3 -0.07 -0.02 -0.13 -0.04 1.41 1.15 1dg1G1 PRO 53 HA -0.01 0.02 0.56 -0.51 4.44 4.51 1dg1G1 PRO 53 HB2 0.01 0.08 0.06 -0.04 2.28 2.38 1dg1G1 PRO 53 HB3 0.01 0.00 0.14 -0.04 2.02 2.13 1dg1G1 PRO 53 HG2 0.03 0.08 0.09 -0.04 2.03 2.19 1dg1G1 PRO 53 HG3 0.03 0.00 0.12 -0.04 2.03 2.14 1dg1G1 PRO 53 HD2 -0.00 0.10 0.20 -0.04 3.68 3.94 1dg1G1 PRO 53 HD3 0.00 0.25 0.24 -0.04 3.65 4.09 1dg1G1 GLU 54 H -0.01 0.07 0.17 -0.55 8.60 8.29 1dg1G1 GLU 54 HA -0.02 0.26 0.78 -0.75 4.29 4.56 1dg1G1 GLU 54 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 1dg1G1 GLU 54 HB3 -0.01 0.00 -0.05 -0.04 1.99 1.88 1dg1G1 GLU 54 HG2 -0.02 0.02 -0.14 -0.04 2.34 2.15 1dg1G1 GLU 54 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.28 1dg1G1 GLU 55 H -0.01 0.56 0.38 -0.55 8.60 8.98 1dg1G1 GLU 55 HA -0.00 0.12 0.82 -0.75 4.29 4.48 1dg1G1 GLU 55 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 1dg1G1 GLU 55 HB3 0.01 0.01 -0.06 -0.04 1.99 1.90 1dg1G1 GLU 55 HG2 0.01 0.01 -0.06 -0.04 2.34 2.26 1dg1G1 GLU 55 HG3 0.03 0.03 -0.51 -0.04 2.34 1.85 1dg1G1 LYS 56 H -0.01 0.18 0.05 -0.55 8.42 8.10 1dg1G1 LYS 56 HA -0.01 0.27 0.73 -0.75 4.32 4.55 1dg1G1 LYS 56 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.85 1dg1G1 LYS 56 HB3 -0.01 -0.04 0.21 -0.04 1.79 1.92 1dg1G1 LYS 56 HG2 -0.00 -0.07 -0.22 -0.04 1.46 1.12 1dg1G1 LYS 56 HG3 -0.00 0.04 -0.18 -0.04 1.46 1.27 1dg1G1 LYS 56 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 1dg1G1 LYS 56 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 1dg1G1 LYS 56 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1dg1G1 LYS 56 HE3 0.00 0.06 -0.03 -0.04 2.99 2.98 1dg1G1 ALA 57 H -0.02 0.35 -0.01 -0.55 8.40 8.18 1dg1G1 ALA 57 HA -0.01 0.05 0.45 -0.75 4.34 4.07 1dg1G1 ALA 57 HB3 -0.02 -0.00 -0.01 -0.04 1.41 1.34 1dg1G1 ARG 58 H -0.01 0.31 0.20 -0.55 8.46 8.40 1dg1G1 ARG 58 HA -0.00 0.01 0.34 -0.75 4.34 3.93 1dg1G1 ARG 58 HB2 -0.00 0.19 0.27 -0.04 1.90 2.31 1dg1G1 ARG 58 HB3 -0.00 -0.01 0.17 -0.04 1.80 1.91 1dg1G1 ARG 58 HG2 -0.00 -0.01 0.00 -0.04 1.67 1.62 1dg1G1 ARG 58 HG3 -0.01 -0.09 -0.33 -0.04 1.67 1.20 1dg1G1 ARG 58 HD2 -0.00 0.05 -0.04 -0.04 3.22 3.19 1dg1G1 ARG 58 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.15 1dg1G1 GLY 59 H -0.00 0.12 -0.14 -0.55 8.43 7.86 1dg1G1 GLY 59 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 1dg1G1 GLY 59 HA3 0.00 0.17 0.50 -0.51 4.01 4.17 1dg1G1 ILE 60 H 0.01 0.54 -1.02 -0.55 8.25 7.23 1dg1G1 ILE 60 HA 0.04 -0.03 0.42 -0.75 4.18 3.86 1dg1G1 ILE 60 HB -0.01 0.29 -0.00 -0.04 1.89 2.13 1dg1G1 ILE 60 HG12 0.18 -0.12 -0.05 -0.04 1.49 1.47 1dg1G1 ILE 60 HG13 0.06 0.16 0.01 -0.04 1.21 1.40 1dg1G1 ILE 60 HG23 -0.10 -0.04 -0.17 -0.04 0.93 0.58 1dg1G1 ILE 60 HD13 0.11 -0.00 -0.04 -0.04 0.88 0.90 1dg1G1 THR 61 H -0.00 0.13 0.15 -0.55 8.28 8.01 1dg1G1 THR 61 HA -0.02 0.33 1.03 -0.75 4.39 4.98 1dg1G1 THR 61 HB -0.01 -0.07 0.07 -0.04 4.32 4.27 1dg1G1 THR 61 HG23 -0.02 -0.01 -0.18 -0.04 1.22 0.97 1dg1G1 ILE 62 H -0.04 0.59 0.34 -0.55 8.25 8.59 1dg1G1 ILE 62 HA -0.09 0.10 0.84 -0.75 4.18 4.27 1dg1G1 ILE 62 HB -0.07 0.03 -0.11 -0.04 1.89 1.70 1dg1G1 ILE 62 HG12 -0.13 0.05 -0.58 -0.04 1.49 0.79 1dg1G1 ILE 62 HG13 -0.06 0.02 -0.26 -0.04 1.21 0.86 1dg1G1 ILE 62 HG23 -0.15 0.00 0.06 -0.04 0.93 0.80 1dg1G1 ILE 62 HD13 -0.09 0.02 -0.22 -0.04 0.88 0.54 1dg1G1 ASN 63 H -0.10 0.09 0.14 -0.55 8.53 8.11 1dg1G1 ASN 63 HA -0.05 0.39 0.78 -0.75 4.76 5.12 1dg1G1 ASN 63 HB2 -0.10 -0.19 0.20 -0.04 2.88 2.76 1dg1G1 ASN 63 HB3 -0.07 0.09 -0.04 -0.04 2.79 2.73 1dg1G1 ASN 63 HD21 -0.03 -0.09 -0.11 -0.04 7.03 6.76 1dg1G1 ASN 63 HD22 -0.03 0.45 -0.21 -0.04 7.74 7.91 1dg1G1 THR 64 H -0.04 0.57 0.11 -0.55 8.28 8.37 1dg1G1 THR 64 HA -0.18 0.10 0.89 -0.75 4.39 4.45 1dg1G1 THR 64 HB 0.01 0.02 -0.08 -0.04 4.32 4.24 1dg1G1 THR 64 HG23 -0.46 0.01 -0.22 -0.04 1.22 0.51 1dg1G1 SER 65 H -0.16 0.57 0.32 -0.55 8.46 8.65 1dg1G1 SER 65 HA -0.01 0.18 1.01 -0.75 4.49 4.91 1dg1G1 SER 65 HB2 -0.08 0.02 0.25 -0.04 3.95 4.10 1dg1G1 SER 65 HB3 -0.04 -0.06 0.06 -0.04 3.93 3.85 1dg1G1 HIS 66 H 0.14 0.21 0.14 -0.55 8.41 8.36 1dg1G1 HIS 66 HA 0.06 0.35 1.08 -0.75 4.63 5.36 1dg1G1 HIS 66 HB2 0.02 -0.04 0.13 -0.04 3.26 3.34 1dg1G1 HIS 66 HB3 0.04 0.04 0.00 -0.04 3.20 3.24 1dg1G1 HIS 66 HD2 -0.00 0.08 -0.17 -0.04 6.97 6.83 1dg1G1 HIS 66 HE1 0.00 0.04 -0.11 -0.04 7.75 7.64 1dg1G1 VAL 67 H 0.12 0.72 0.31 -0.55 8.24 8.84 1dg1G1 VAL 67 HA 0.08 0.16 0.86 -0.75 4.13 4.48 1dg1G1 VAL 67 HB 0.05 0.02 0.08 -0.04 2.12 2.23 1dg1G1 VAL 67 HG13 -0.00 -0.00 -0.26 -0.04 0.97 0.67 1dg1G1 VAL 67 HG23 0.03 0.02 -0.20 -0.04 0.95 0.77 1dg1G1 GLU 68 H 0.08 0.21 0.22 -0.55 8.60 8.57 1dg1G1 GLU 68 HA -0.19 0.39 1.09 -0.75 4.29 4.82 1dg1G1 GLU 68 HB2 0.12 -0.07 0.07 -0.04 2.09 2.17 1dg1G1 GLU 68 HB3 0.08 0.06 0.06 -0.04 1.99 2.15 1dg1G1 GLU 68 HG2 0.09 0.10 0.02 -0.04 2.34 2.50 1dg1G1 GLU 68 HG3 0.10 -0.12 -0.38 -0.04 2.34 1.90 1dg1G1 TYR 69 H -0.51 0.55 0.35 -0.55 8.29 8.13 1dg1G1 TYR 69 HA 0.04 0.09 0.50 -0.75 4.56 4.43 1dg1G1 TYR 69 HB2 0.03 0.04 -0.00 -0.04 3.06 3.09 1dg1G1 TYR 69 HB3 -0.01 0.10 -0.01 -0.04 2.98 3.02 1dg1G1 TYR 69 HD2 -0.03 0.05 -0.44 -0.04 7.15 6.69 1dg1G1 TYR 69 HE2 -0.38 -0.01 -0.22 -0.04 6.85 6.20 1dg1G1 ASP 70 H 0.24 0.23 0.15 -0.55 8.40 8.47 1dg1G1 ASP 70 HA 0.19 0.20 1.22 -0.75 4.63 5.49 1dg1G1 ASP 70 HB2 0.16 0.04 0.06 -0.04 2.71 2.93 1dg1G1 ASP 70 HB3 0.12 0.29 0.07 -0.04 2.70 3.14 1dg1G1 THR 71 H 0.17 0.53 0.27 -0.55 8.28 8.69 1dg1G1 THR 71 HA -0.04 0.12 0.71 -0.75 4.39 4.43 1dg1G1 THR 71 HB -0.06 0.00 0.15 -0.04 4.32 4.37 1dg1G1 THR 71 HG23 0.24 0.01 -0.09 -0.04 1.22 1.33 1dg1G1 PRO 72 HA -0.11 0.16 0.45 -0.51 4.44 4.43 1dg1G1 PRO 72 HB2 -0.14 0.00 0.05 -0.04 2.28 2.16 1dg1G1 PRO 72 HB3 -0.12 0.03 0.11 -0.04 2.02 2.00 1dg1G1 PRO 72 HG2 -0.37 0.01 0.07 -0.04 2.03 1.70 1dg1G1 PRO 72 HG3 -0.70 0.08 0.07 -0.04 2.03 1.43 1dg1G1 PRO 72 HD2 -0.30 0.05 0.18 -0.04 3.68 3.57 1dg1G1 PRO 72 HD3 -1.07 0.09 0.20 -0.04 3.65 2.83 1dg1G1 THR 73 H -0.07 -0.03 -0.20 -0.55 8.28 7.43 1dg1G1 THR 73 HA -0.03 0.24 0.81 -0.75 4.39 4.66 1dg1G1 THR 73 HB -0.02 0.06 -0.01 -0.04 4.32 4.30 1dg1G1 THR 73 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.07 1dg1G1 ARG 74 H -0.00 -0.08 -0.03 -0.55 8.46 7.80 1dg1G1 ARG 74 HA -0.08 0.32 0.99 -0.75 4.34 4.82 1dg1G1 ARG 74 HB2 -0.34 -0.13 -0.10 -0.04 1.90 1.30 1dg1G1 ARG 74 HB3 -0.42 0.14 0.02 -0.04 1.80 1.50 1dg1G1 ARG 74 HG2 -0.08 0.18 -0.25 -0.04 1.67 1.47 1dg1G1 ARG 74 HG3 -0.05 -0.15 -0.27 -0.04 1.67 1.16 1dg1G1 ARG 74 HD2 -0.17 -0.01 -0.17 -0.04 3.22 2.82 1dg1G1 ARG 74 HD3 -0.06 0.00 -0.08 -0.04 3.22 3.04 1dg1G1 HIS 75 H -0.16 0.77 0.28 -0.55 8.41 8.76 1dg1G1 HIS 75 HA -0.08 0.14 0.98 -0.75 4.63 4.93 1dg1G1 HIS 75 HB2 -0.04 0.02 -0.06 -0.04 3.26 3.15 1dg1G1 HIS 75 HB3 -0.09 0.07 0.07 -0.04 3.20 3.21 1dg1G1 HIS 75 HD2 0.02 -0.02 -0.13 -0.04 6.97 6.79 1dg1G1 HIS 75 HE1 0.11 -0.05 -0.13 -0.04 7.75 7.63 1dg1G1 TYR 76 H -0.50 0.81 0.38 -0.55 8.29 8.43 1dg1G1 TYR 76 HA -0.50 0.36 1.14 -0.75 4.56 4.80 1dg1G1 TYR 76 HB2 -1.27 -0.04 0.03 -0.04 3.06 1.73 1dg1G1 TYR 76 HB3 -0.55 -0.03 -0.15 -0.04 2.98 2.21 1dg1G1 TYR 76 HD2 -0.10 0.06 -0.23 -0.04 7.15 6.84 1dg1G1 TYR 76 HE2 0.03 0.00 -0.21 -0.04 6.85 6.63 1dg1G1 ALA 77 H -0.28 0.67 0.40 -0.55 8.40 8.64 1dg1G1 ALA 77 HA -0.06 0.15 0.89 -0.75 4.34 4.56 1dg1G1 ALA 77 HB3 0.16 -0.01 0.12 -0.04 1.41 1.64 1dg1G1 HIS 78 H 0.07 0.83 0.31 -0.55 8.41 9.07 1dg1G1 HIS 78 HA 0.01 0.39 0.94 -0.75 4.63 5.21 1dg1G1 HIS 78 HB2 -0.02 -0.03 -0.23 -0.04 3.26 2.94 1dg1G1 HIS 78 HB3 0.10 -0.02 -0.01 -0.04 3.20 3.23 1dg1G1 HIS 78 HD2 0.01 -0.02 -0.81 -0.04 6.97 6.11 1dg1G1 HIS 78 HE1 -0.01 -0.07 -0.18 -0.04 7.75 7.45 1dg1G1 VAL 79 H -0.17 0.53 0.50 -0.55 8.24 8.55 1dg1G1 VAL 79 HA -0.10 0.46 1.22 -0.75 4.13 4.96 1dg1G1 VAL 79 HB -0.21 -0.07 0.02 -0.04 2.12 1.82 1dg1G1 VAL 79 HG13 -0.19 0.02 -0.09 -0.04 0.97 0.66 1dg1G1 VAL 79 HG23 -0.05 0.03 -0.02 -0.04 0.95 0.87 1dg1G1 ASP 80 H -0.09 0.57 0.30 -0.55 8.40 8.63 1dg1G1 ASP 80 HA 0.13 0.07 0.79 -0.75 4.63 4.87 1dg1G1 ASP 80 HB2 0.18 0.02 -0.19 -0.04 2.71 2.67 1dg1G1 ASP 80 HB3 -0.00 0.06 0.05 -0.04 2.70 2.76 1dg1G1 CYS 81 H -0.06 0.18 0.11 -0.55 8.50 8.17 1dg1G1 CYS 81 HA -0.26 0.30 1.04 -0.75 4.58 4.91 1dg1G1 CYS 81 HB2 -2.07 -0.06 0.01 -0.04 2.97 0.81 1dg1G1 CYS 81 HB3 -0.62 -0.06 0.07 -0.04 2.97 2.32 1dg1G1 PRO 82 HA -0.04 0.03 0.59 -0.51 4.44 4.51 1dg1G1 PRO 82 HB2 -0.05 -0.04 0.08 -0.04 2.28 2.24 1dg1G1 PRO 82 HB3 -0.06 0.21 0.21 -0.04 2.02 2.34 1dg1G1 PRO 82 HG2 -0.10 -0.13 0.20 -0.04 2.03 1.95 1dg1G1 PRO 82 HG3 -0.08 0.13 0.11 -0.04 2.03 2.14 1dg1G1 PRO 82 HD2 -0.19 0.43 0.27 -0.04 3.68 4.14 1dg1G1 PRO 82 HD3 -0.12 0.21 0.11 -0.04 3.65 3.82 1dg1G1 GLY 83 H -0.15 0.20 0.03 -0.55 8.43 7.96 1dg1G1 GLY 83 HA2 0.04 0.23 1.08 -0.51 4.01 4.85 1dg1G1 GLY 83 HA3 -0.01 0.04 0.30 -0.51 4.01 3.82 1dg1G1 HIS 84 H 0.18 0.20 0.21 -0.55 8.41 8.45 1dg1G1 HIS 84 HA 0.40 0.12 0.44 -0.75 4.63 4.84 1dg1G1 HIS 84 HB2 0.01 -0.01 0.19 -0.04 3.26 3.41 1dg1G1 HIS 84 HB3 0.02 -0.00 0.18 -0.04 3.20 3.35 1dg1G1 HIS 84 HD2 0.03 0.03 -0.08 -0.04 6.97 6.90 1dg1G1 HIS 84 HE1 0.00 0.06 -0.07 -0.04 7.75 7.70 1dg1G1 ALA 85 H 0.05 0.09 -0.19 -0.55 8.40 7.80 1dg1G1 ALA 85 HA -0.15 0.12 0.49 -0.75 4.34 4.04 1dg1G1 ALA 85 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 1dg1G1 ASP 86 H -0.12 0.32 -0.30 -0.55 8.40 7.75 1dg1G1 ASP 86 HA -0.18 0.11 0.62 -0.75 4.63 4.42 1dg1G1 ASP 86 HB2 -0.37 0.08 0.14 -0.04 2.71 2.52 1dg1G1 ASP 86 HB3 -0.27 0.17 0.14 -0.04 2.70 2.70 1dg1G1 TYR 87 H -0.09 0.24 -0.13 -0.55 8.29 7.76 1dg1G1 TYR 87 HA -0.13 0.12 0.53 -0.75 4.56 4.33 1dg1G1 TYR 87 HB2 0.01 0.05 0.18 -0.04 3.06 3.25 1dg1G1 TYR 87 HB3 -0.30 0.05 0.00 -0.04 2.98 2.69 1dg1G1 TYR 87 HD2 -0.02 -0.02 -0.07 -0.04 7.15 7.00 1dg1G1 TYR 87 HE2 -0.03 0.06 -0.05 -0.04 6.85 6.79 1dg1G1 VAL 88 H -0.12 0.35 -0.11 -0.55 8.24 7.81 1dg1G1 VAL 88 HA -0.04 0.09 0.38 -0.75 4.13 3.81 1dg1G1 VAL 88 HB -0.15 0.02 0.16 -0.04 2.12 2.11 1dg1G1 VAL 88 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.81 1dg1G1 VAL 88 HG23 -0.35 0.06 0.02 -0.04 0.95 0.65 1dg1G1 LYS 89 H -0.19 0.44 -0.12 -0.55 8.42 7.99 1dg1G1 LYS 89 HA -0.30 0.04 0.30 -0.75 4.32 3.62 1dg1G1 LYS 89 HB2 -0.25 -0.01 0.10 -0.04 1.87 1.67 1dg1G1 LYS 89 HB3 -0.36 0.01 -0.08 -0.04 1.79 1.32 1dg1G1 LYS 89 HG2 -1.19 -0.03 0.00 -0.04 1.46 0.21 1dg1G1 LYS 89 HG3 -0.38 0.24 0.15 -0.04 1.46 1.44 1dg1G1 LYS 89 HD2 -0.27 -0.01 0.01 -0.04 1.69 1.38 1dg1G1 LYS 89 HD3 -0.54 -0.03 -0.04 -0.04 1.68 1.02 1dg1G1 LYS 89 HE2 -0.11 0.07 0.06 -0.04 2.99 2.97 1dg1G1 LYS 89 HE3 -0.25 -0.01 -0.00 -0.04 2.99 2.69 1dg1G1 ASN 90 H -0.13 0.42 -0.34 -0.55 8.53 7.94 1dg1G1 ASN 90 HA -0.07 -0.07 0.38 -0.75 4.76 4.25 1dg1G1 ASN 90 HB2 -0.08 0.15 0.19 -0.04 2.88 3.10 1dg1G1 ASN 90 HB3 -0.03 0.06 -0.15 -0.04 2.79 2.63 1dg1G1 ASN 90 HD21 -0.15 -0.06 -0.15 -0.04 7.03 6.63 1dg1G1 ASN 90 HD22 -0.21 0.12 -0.09 -0.04 7.74 7.52 1dg1G1 MET 91 H -0.03 0.48 -0.25 -0.55 8.47 8.12 1dg1G1 MET 91 HA -0.01 0.16 0.55 -0.75 4.52 4.48 1dg1G1 MET 91 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.20 1dg1G1 MET 91 HB3 0.00 0.06 -0.04 -0.04 2.03 2.01 1dg1G1 MET 91 HG2 -0.01 0.02 -0.10 -0.04 2.63 2.50 1dg1G1 MET 91 HG3 0.00 0.12 0.03 -0.04 2.56 2.67 1dg1G1 MET 91 HE3 -0.22 -0.06 -0.09 -0.04 2.10 1.69 1dg1G1 ILE 92 H -0.03 0.49 -0.07 -0.55 8.25 8.08 1dg1G1 ILE 92 HA -0.01 0.07 0.29 -0.75 4.18 3.77 1dg1G1 ILE 92 HB -0.02 -0.01 0.05 -0.04 1.89 1.86 1dg1G1 ILE 92 HG12 0.00 0.23 0.03 -0.04 1.49 1.72 1dg1G1 ILE 92 HG13 0.05 -0.12 -0.20 -0.04 1.21 0.91 1dg1G1 ILE 92 HG23 0.00 -0.02 -0.26 -0.04 0.93 0.61 1dg1G1 ILE 92 HD13 0.04 -0.00 -0.10 -0.04 0.88 0.77 1dg1G1 THR 93 H -0.05 0.53 -0.09 -0.55 8.28 8.12 1dg1G1 THR 93 HA -0.04 0.11 0.51 -0.75 4.39 4.22 1dg1G1 THR 93 HB -0.03 0.01 0.07 -0.04 4.32 4.33 1dg1G1 THR 93 HG23 -0.05 0.01 0.02 -0.04 1.22 1.16 1dg1G1 GLY 94 H -0.02 0.26 -0.52 -0.55 8.43 7.60 1dg1G1 GLY 94 HA2 -0.00 0.17 0.28 -0.51 4.01 3.94 1dg1G1 GLY 94 HA3 -0.00 0.06 0.39 -0.51 4.01 3.95 1dg1G1 ALA 95 H -0.02 0.04 -0.28 -0.55 8.40 7.59 1dg1G1 ALA 95 HA 0.00 0.06 0.31 -0.75 4.34 3.96 1dg1G1 ALA 95 HB3 -0.01 -0.04 -0.04 -0.04 1.41 1.28 1dg1G1 ALA 96 H -0.00 0.18 -0.14 -0.55 8.40 7.89 1dg1G1 ALA 96 HA 0.07 0.10 0.69 -0.75 4.34 4.44 1dg1G1 ALA 96 HB3 -0.00 -0.02 -0.09 -0.04 1.41 1.26 1dg1G1 GLN 97 H 0.05 0.12 0.06 -0.55 8.47 8.16 1dg1G1 GLN 97 HA 0.03 0.22 0.74 -0.75 4.36 4.59 1dg1G1 GLN 97 HB2 0.05 -0.08 0.05 -0.04 2.15 2.13 1dg1G1 GLN 97 HB3 0.04 0.03 0.02 -0.04 2.02 2.07 1dg1G1 GLN 97 HG2 0.03 0.21 -0.19 -0.04 2.40 2.41 1dg1G1 GLN 97 HG3 0.04 -0.02 -0.13 -0.04 2.39 2.24 1dg1G1 GLN 97 HE21 0.01 -0.07 -0.00 -0.04 6.97 6.87 1dg1G1 GLN 97 HE22 0.02 0.15 -0.02 -0.04 7.69 7.80 1dg1G1 MET 98 H 0.03 0.30 -0.01 -0.55 8.47 8.24 1dg1G1 MET 98 HA 0.03 0.15 0.72 -0.75 4.52 4.67 1dg1G1 MET 98 HB2 0.01 0.03 -0.06 -0.04 2.15 2.09 1dg1G1 MET 98 HB3 0.01 0.03 -0.13 -0.04 2.03 1.90 1dg1G1 MET 98 HG2 -0.03 -0.01 -0.26 -0.04 2.63 2.29 1dg1G1 MET 98 HG3 -0.01 -0.02 -0.53 -0.04 2.56 1.97 1dg1G1 MET 98 HE3 -0.02 -0.01 -0.20 -0.04 2.10 1.83 1dg1G1 ASP 99 H 0.06 0.50 0.27 -0.55 8.40 8.68 1dg1G1 ASP 99 HA 0.10 0.07 0.58 -0.75 4.63 4.63 1dg1G1 ASP 99 HB2 0.09 0.04 0.24 -0.04 2.71 3.03 1dg1G1 ASP 99 HB3 0.10 0.09 0.17 -0.04 2.70 3.01 1dg1G1 GLY 100 H 0.08 0.34 0.08 -0.55 8.43 8.38 1dg1G1 GLY 100 HA2 0.17 0.20 0.62 -0.51 4.01 4.50 1dg1G1 GLY 100 HA3 0.16 -0.02 0.22 -0.51 4.01 3.86 1dg1G1 ALA 101 H 0.07 0.55 0.31 -0.55 8.40 8.78 1dg1G1 ALA 101 HA -0.04 0.11 0.95 -0.75 4.34 4.61 1dg1G1 ALA 101 HB3 -0.07 0.01 -0.11 -0.04 1.41 1.21 1dg1G1 ILE 102 H -0.05 0.58 0.28 -0.55 8.25 8.51 1dg1G1 ILE 102 HA 0.01 0.26 0.90 -0.75 4.18 4.59 1dg1G1 ILE 102 HB 0.01 -0.08 0.15 -0.04 1.89 1.93 1dg1G1 ILE 102 HG12 0.04 0.06 -0.17 -0.04 1.49 1.38 1dg1G1 ILE 102 HG13 0.01 0.01 -0.22 -0.04 1.21 0.97 1dg1G1 ILE 102 HG23 0.05 -0.03 -0.23 -0.04 0.93 0.69 1dg1G1 ILE 102 HD13 0.06 -0.01 -0.18 -0.04 0.88 0.71 1dg1G1 LEU 103 H -0.04 0.83 0.21 -0.55 8.37 8.82 1dg1G1 LEU 103 HA -0.04 0.16 0.75 -0.75 4.35 4.46 1dg1G1 LEU 103 HB2 -0.09 0.06 -0.04 -0.04 1.64 1.53 1dg1G1 LEU 103 HB3 -0.07 0.04 0.06 -0.04 1.64 1.64 1dg1G1 LEU 103 HG -0.04 -0.10 -0.36 -0.04 1.64 1.09 1dg1G1 LEU 103 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.78 1dg1G1 LEU 103 HD23 -0.07 0.01 -0.14 -0.04 0.89 0.65 1dg1G1 VAL 104 H 0.01 0.62 0.35 -0.55 8.24 8.68 1dg1G1 VAL 104 HA 0.11 0.21 0.83 -0.75 4.13 4.53 1dg1G1 VAL 104 HB 0.08 -0.08 0.02 -0.04 2.12 2.10 1dg1G1 VAL 104 HG13 0.14 -0.05 -0.39 -0.04 0.97 0.63 1dg1G1 VAL 104 HG23 0.04 0.04 -0.10 -0.04 0.95 0.89 1dg1G1 VAL 105 H -0.01 0.60 0.27 -0.55 8.24 8.55 1dg1G1 VAL 105 HA -0.43 0.10 0.93 -0.75 4.13 3.97 1dg1G1 VAL 105 HB -0.10 0.02 0.01 -0.04 2.12 2.00 1dg1G1 VAL 105 HG13 -0.16 0.02 -0.33 -0.04 0.97 0.46 1dg1G1 VAL 105 HG23 -0.10 0.00 -0.26 -0.04 0.95 0.56 1dg1G1 ALA 106 H -0.77 0.17 0.13 -0.55 8.40 7.39 1dg1G1 ALA 106 HA -0.00 0.14 0.61 -0.75 4.34 4.34 1dg1G1 ALA 106 HB3 0.23 0.02 0.15 -0.04 1.41 1.77 1dg1G1 ALA 107 H -0.02 0.73 0.35 -0.55 8.40 8.91 1dg1G1 ALA 107 HA -0.03 0.09 0.35 -0.75 4.34 3.99 1dg1G1 ALA 107 HB3 -0.02 0.00 -0.00 -0.04 1.41 1.35 1dg1G1 THR 108 H 0.02 0.00 -0.30 -0.55 8.28 7.45 1dg1G1 THR 108 HA 0.01 0.13 0.56 -0.75 4.39 4.33 1dg1G1 THR 108 HB 0.02 0.06 0.04 -0.04 4.32 4.40 1dg1G1 THR 108 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 1dg1G1 ASP 109 H 0.04 0.11 -0.23 -0.55 8.40 7.77 1dg1G1 ASP 109 HA 0.02 0.22 0.91 -0.75 4.63 5.03 1dg1G1 ASP 109 HB2 0.21 -0.01 0.02 -0.04 2.71 2.89 1dg1G1 ASP 109 HB3 0.06 0.02 0.03 -0.04 2.70 2.78 1dg1G1 GLY 110 H -0.01 0.44 0.16 -0.55 8.43 8.47 1dg1G1 GLY 110 HA2 -0.05 -0.02 0.27 -0.51 4.01 3.69 1dg1G1 GLY 110 HA3 -0.02 0.14 0.50 -0.51 4.01 4.12 1dg1G1 PRO 111 HA -0.05 -0.10 0.45 -0.51 4.44 4.23 1dg1G1 PRO 111 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 1dg1G1 PRO 111 HB3 -0.01 -0.00 0.05 -0.04 2.02 2.01 1dg1G1 PRO 111 HG2 -0.01 0.08 -0.06 -0.04 2.03 2.00 1dg1G1 PRO 111 HG3 -0.03 0.02 0.01 -0.04 2.03 1.98 1dg1G1 PRO 111 HD2 -0.02 0.17 0.19 -0.04 3.68 3.97 1dg1G1 PRO 111 HD3 -0.04 0.08 0.21 -0.04 3.65 3.86 1dg1G1 MET 112 H -0.02 -0.01 0.28 -0.55 8.47 8.18 1dg1G1 MET 112 HA -0.15 0.33 0.83 -0.75 4.52 4.77 1dg1G1 MET 112 HB2 -0.66 -0.23 0.09 -0.04 2.15 1.31 1dg1G1 MET 112 HB3 -0.83 0.04 0.16 -0.04 2.03 1.36 1dg1G1 MET 112 HG2 0.12 0.18 -0.23 -0.04 2.63 2.66 1dg1G1 MET 112 HG3 -0.21 -0.05 -0.03 -0.04 2.56 2.23 1dg1G1 MET 112 HE3 -0.16 -0.03 0.05 -0.04 2.10 1.93 1dg1G1 PRO 113 HA -0.05 0.12 0.40 -0.51 4.44 4.41 1dg1G1 PRO 113 HB2 0.02 -0.06 0.15 -0.04 2.28 2.34 1dg1G1 PRO 113 HB3 -0.04 0.10 0.10 -0.04 2.02 2.15 1dg1G1 PRO 113 HG2 -0.04 0.08 0.12 -0.04 2.03 2.15 1dg1G1 PRO 113 HG3 -0.05 0.11 0.13 -0.04 2.03 2.17 1dg1G1 PRO 113 HD2 -0.36 0.09 0.23 -0.04 3.68 3.60 1dg1G1 PRO 113 HD3 -0.14 0.24 0.23 -0.04 3.65 3.94 1dg1G1 GLN 114 H 0.30 0.10 -0.12 -0.55 8.47 8.21 1dg1G1 GLN 114 HA -0.20 0.15 0.53 -0.75 4.36 4.08 1dg1G1 GLN 114 HB2 0.09 -0.12 0.06 -0.04 2.15 2.15 1dg1G1 GLN 114 HB3 -0.46 0.09 0.02 -0.04 2.02 1.62 1dg1G1 GLN 114 HG2 -0.80 0.07 0.05 -0.04 2.40 1.68 1dg1G1 GLN 114 HG3 -0.20 -0.00 0.01 -0.04 2.39 2.16 1dg1G1 GLN 114 HE21 -0.16 -0.01 0.12 -0.04 6.97 6.88 1dg1G1 GLN 114 HE22 -0.33 0.05 0.08 -0.04 7.69 7.45 1dg1G1 THR 115 H 0.01 0.41 -0.21 -0.55 8.28 7.94 1dg1G1 THR 115 HA 0.04 0.03 0.45 -0.75 4.39 4.15 1dg1G1 THR 115 HB -0.00 0.11 0.24 -0.04 4.32 4.63 1dg1G1 THR 115 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.15 1dg1G1 ARG 116 H -0.01 0.30 -0.03 -0.55 8.46 8.16 1dg1G1 ARG 116 HA 0.00 0.09 0.28 -0.75 4.34 3.96 1dg1G1 ARG 116 HB2 0.07 0.01 0.05 -0.04 1.90 1.99 1dg1G1 ARG 116 HB3 0.01 0.07 0.11 -0.04 1.80 1.95 1dg1G1 ARG 116 HG2 0.02 0.01 -0.27 -0.04 1.67 1.38 1dg1G1 ARG 116 HG3 0.18 0.03 0.01 -0.04 1.67 1.85 1dg1G1 ARG 116 HD2 0.08 -0.03 -0.02 -0.04 3.22 3.20 1dg1G1 ARG 116 HD3 0.17 0.02 -0.04 -0.04 3.22 3.34 1dg1G1 GLU 117 H -0.06 0.36 -0.19 -0.55 8.60 8.17 1dg1G1 GLU 117 HA -0.03 0.07 0.40 -0.75 4.29 3.98 1dg1G1 GLU 117 HB2 -0.07 0.14 0.14 -0.04 2.09 2.26 1dg1G1 GLU 117 HB3 -0.06 -0.00 0.04 -0.04 1.99 1.93 1dg1G1 GLU 117 HG2 0.21 0.01 -0.04 -0.04 2.34 2.48 1dg1G1 GLU 117 HG3 0.05 0.03 0.04 -0.04 2.34 2.42 1dg1G1 HIS 118 H -0.01 0.55 -0.27 -0.55 8.41 8.14 1dg1G1 HIS 118 HA -0.01 0.05 0.46 -0.75 4.63 4.37 1dg1G1 HIS 118 HB2 -0.04 0.13 0.19 -0.04 3.26 3.50 1dg1G1 HIS 118 HB3 -0.10 -0.01 -0.03 -0.04 3.20 3.02 1dg1G1 HIS 118 HD2 0.08 0.05 -0.13 -0.04 6.97 6.92 1dg1G1 HIS 118 HE1 -0.11 0.04 0.06 -0.04 7.75 7.70 1dg1G1 ILE 119 H -0.01 0.43 -0.20 -0.55 8.25 7.92 1dg1G1 ILE 119 HA -0.02 0.08 0.38 -0.75 4.18 3.87 1dg1G1 ILE 119 HB -0.10 0.04 0.12 -0.04 1.89 1.90 1dg1G1 ILE 119 HG12 -0.09 0.02 -0.07 -0.04 1.49 1.30 1dg1G1 ILE 119 HG13 -0.02 0.08 -0.04 -0.04 1.21 1.19 1dg1G1 ILE 119 HG23 0.18 0.02 -0.09 -0.04 0.93 1.01 1dg1G1 ILE 119 HD13 0.03 -0.03 -0.18 -0.04 0.88 0.66 1dg1G1 LEU 120 H -0.28 0.52 -0.12 -0.55 8.37 7.95 1dg1G1 LEU 120 HA -0.34 0.08 0.33 -0.75 4.35 3.66 1dg1G1 LEU 120 HB2 -0.68 0.01 0.10 -0.04 1.64 1.04 1dg1G1 LEU 120 HB3 -0.17 0.04 0.16 -0.04 1.64 1.64 1dg1G1 LEU 120 HG -0.01 0.00 -0.27 -0.04 1.64 1.31 1dg1G1 LEU 120 HD13 0.10 -0.00 0.04 -0.04 0.93 1.03 1dg1G1 LEU 120 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 1dg1G1 LEU 121 H 0.00 0.55 -0.11 -0.55 8.37 8.26 1dg1G1 LEU 121 HA 0.04 -0.00 0.42 -0.75 4.35 4.05 1dg1G1 LEU 121 HB2 0.09 0.11 0.13 -0.04 1.64 1.93 1dg1G1 LEU 121 HB3 0.04 0.04 -0.14 -0.04 1.64 1.54 1dg1G1 LEU 121 HG 0.07 -0.05 0.00 -0.04 1.64 1.63 1dg1G1 LEU 121 HD13 0.08 -0.02 -0.08 -0.04 0.93 0.87 1dg1G1 LEU 121 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 1dg1G1 GLY 122 H 0.04 0.32 -0.56 -0.55 8.43 7.69 1dg1G1 GLY 122 HA2 0.06 -0.01 0.39 -0.51 4.01 3.95 1dg1G1 GLY 122 HA3 0.11 0.06 0.27 -0.51 4.01 3.94 1dg1G1 ARG 123 H 0.13 0.38 -0.10 -0.55 8.46 8.32 1dg1G1 ARG 123 HA -0.01 0.11 0.43 -0.75 4.34 4.13 1dg1G1 ARG 123 HB2 0.06 0.04 0.17 -0.04 1.90 2.14 1dg1G1 ARG 123 HB3 0.05 0.01 0.28 -0.04 1.80 2.11 1dg1G1 ARG 123 HG2 -0.00 -0.02 -0.16 -0.04 1.67 1.45 1dg1G1 ARG 123 HG3 -0.13 0.06 0.05 -0.04 1.67 1.61 1dg1G1 ARG 123 HD2 0.11 0.10 0.06 -0.04 3.22 3.45 1dg1G1 ARG 123 HD3 0.13 -0.11 0.02 -0.04 3.22 3.22 1dg1G1 GLN 124 H 0.04 0.55 0.08 -0.55 8.47 8.59 1dg1G1 GLN 124 HA 0.04 0.03 0.30 -0.75 4.36 3.98 1dg1G1 GLN 124 HB2 0.05 0.04 0.02 -0.04 2.15 2.22 1dg1G1 GLN 124 HB3 0.06 -0.10 0.01 -0.04 2.02 1.95 1dg1G1 GLN 124 HG2 0.04 0.50 0.11 -0.04 2.40 3.01 1dg1G1 GLN 124 HG3 0.05 -0.14 -0.07 -0.04 2.39 2.19 1dg1G1 GLN 124 HE21 0.07 -0.05 -0.04 -0.04 6.97 6.92 1dg1G1 GLN 124 HE22 0.07 0.06 0.04 -0.04 7.69 7.82 1dg1G1 VAL 125 H 0.04 0.42 -0.44 -0.55 8.24 7.71 1dg1G1 VAL 125 HA 0.03 0.06 0.61 -0.75 4.13 4.08 1dg1G1 VAL 125 HB 0.03 0.03 0.02 -0.04 2.12 2.17 1dg1G1 VAL 125 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.92 1dg1G1 VAL 125 HG23 0.03 -0.06 -0.12 -0.04 0.95 0.75 1dg1G1 GLY 126 H 0.03 0.48 -0.18 -0.55 8.43 8.22 1dg1G1 GLY 126 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 1dg1G1 GLY 126 HA3 0.01 0.06 0.59 -0.51 4.01 4.16 1dg1G1 VAL 127 H 0.08 0.67 0.13 -0.55 8.24 8.57 1dg1G1 VAL 127 HA 0.05 0.20 0.63 -0.75 4.13 4.26 1dg1G1 VAL 127 HB 0.12 -0.06 0.11 -0.04 2.12 2.25 1dg1G1 VAL 127 HG13 0.04 -0.03 -0.26 -0.04 0.97 0.68 1dg1G1 VAL 127 HG23 0.03 -0.00 -0.06 -0.04 0.95 0.87 1dg1G1 PRO 128 HA -0.17 0.04 0.44 -0.51 4.44 4.24 1dg1G1 PRO 128 HB2 -1.00 -0.02 0.07 -0.04 2.28 1.30 1dg1G1 PRO 128 HB3 -0.18 -0.01 0.13 -0.04 2.02 1.91 1dg1G1 PRO 128 HG2 0.18 0.15 0.29 -0.04 2.03 2.61 1dg1G1 PRO 128 HG3 0.12 -0.03 0.21 -0.04 2.03 2.29 1dg1G1 PRO 128 HD2 0.06 0.16 0.26 -0.04 3.68 4.12 1dg1G1 PRO 128 HD3 0.02 0.35 0.31 -0.04 3.65 4.29 1dg1G1 TYR 129 H 0.11 0.27 0.06 -0.55 8.29 8.19 1dg1G1 TYR 129 HA 0.21 0.22 1.07 -0.75 4.56 5.30 1dg1G1 TYR 129 HB2 0.11 -0.06 0.06 -0.04 3.06 3.13 1dg1G1 TYR 129 HB3 0.23 -0.01 -0.03 -0.04 2.98 3.13 1dg1G1 TYR 129 HD2 -0.11 0.11 0.09 -0.04 7.15 7.20 1dg1G1 TYR 129 HE2 -0.07 -0.02 0.04 -0.04 6.85 6.76 1dg1G1 ILE 130 H 0.19 0.26 0.12 -0.55 8.25 8.27 1dg1G1 ILE 130 HA -0.02 0.19 1.02 -0.75 4.18 4.62 1dg1G1 ILE 130 HB -0.45 -0.00 0.03 -0.04 1.89 1.43 1dg1G1 ILE 130 HG12 -0.21 -0.01 -0.16 -0.04 1.49 1.07 1dg1G1 ILE 130 HG13 -0.42 0.10 -0.55 -0.04 1.21 0.29 1dg1G1 ILE 130 HG23 -0.20 -0.05 -0.26 -0.04 0.93 0.39 1dg1G1 ILE 130 HD13 -0.83 -0.02 -0.12 -0.04 0.88 -0.12 1dg1G1 ILE 131 H 0.00 0.79 0.40 -0.55 8.25 8.89 1dg1G1 ILE 131 HA -0.18 0.21 0.82 -0.75 4.18 4.27 1dg1G1 ILE 131 HB 0.03 -0.11 0.05 -0.04 1.89 1.82 1dg1G1 ILE 131 HG12 0.13 0.01 -0.16 -0.04 1.49 1.43 1dg1G1 ILE 131 HG13 0.11 -0.03 -0.18 -0.04 1.21 1.06 1dg1G1 ILE 131 HG23 -0.05 0.01 -0.08 -0.04 0.93 0.77 1dg1G1 ILE 131 HD13 -0.02 0.03 -0.11 -0.04 0.88 0.73 1dg1G1 VAL 132 H -0.16 0.58 0.23 -0.55 8.24 8.33 1dg1G1 VAL 132 HA -0.03 0.29 1.10 -0.75 4.13 4.73 1dg1G1 VAL 132 HB -0.12 0.03 0.08 -0.04 2.12 2.06 1dg1G1 VAL 132 HG13 -0.07 -0.04 -0.24 -0.04 0.97 0.58 1dg1G1 VAL 132 HG23 -0.10 0.02 -0.22 -0.04 0.95 0.61 1dg1G1 PHE 133 H 0.10 0.74 0.20 -0.55 8.34 8.84 1dg1G1 PHE 133 HA -0.01 0.22 1.01 -0.75 4.62 5.10 1dg1G1 PHE 133 HB2 0.00 0.06 -0.11 -0.04 3.15 3.06 1dg1G1 PHE 133 HB3 -0.01 -0.12 0.08 -0.04 3.06 2.97 1dg1G1 PHE 133 HD2 0.02 -0.02 -0.19 -0.04 7.28 7.06 1dg1G1 PHE 133 HE2 0.04 -0.09 -0.27 -0.04 7.38 7.02 1dg1G1 PHE 133 HZ 0.09 -0.12 -0.29 -0.04 7.32 6.96 1dg1G1 LEU 134 H -0.33 0.65 0.13 -0.55 8.37 8.28 1dg1G1 LEU 134 HA -0.10 0.17 0.69 -0.75 4.35 4.35 1dg1G1 LEU 134 HB2 -0.16 0.07 0.00 -0.04 1.64 1.51 1dg1G1 LEU 134 HB3 -0.17 -0.16 0.27 -0.04 1.64 1.54 1dg1G1 LEU 134 HG -0.08 0.02 -0.03 -0.04 1.64 1.51 1dg1G1 LEU 134 HD13 -0.06 0.00 -0.02 -0.04 0.93 0.81 1dg1G1 LEU 134 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.70 1dg1G1 ASN 135 H 0.01 0.46 0.25 -0.55 8.53 8.71 1dg1G1 ASN 135 HA 0.07 0.10 0.63 -0.75 4.76 4.80 1dg1G1 ASN 135 HB2 0.39 0.09 -0.04 -0.04 2.88 3.27 1dg1G1 ASN 135 HB3 0.12 0.12 -0.03 -0.04 2.79 2.97 1dg1G1 ASN 135 HD21 0.07 -0.17 0.11 -0.04 7.03 7.00 1dg1G1 ASN 135 HD22 0.11 0.57 0.27 -0.04 7.74 8.65 1dg1G1 LYS 136 H 0.01 -0.03 0.31 -0.55 8.42 8.16 1dg1G1 LYS 136 HA -0.10 -0.09 0.47 -0.75 4.32 3.85 1dg1G1 LYS 136 HB2 0.00 0.04 0.23 -0.04 1.87 2.10 1dg1G1 LYS 136 HB3 -0.02 0.02 0.28 -0.04 1.79 2.02 1dg1G1 LYS 136 HG2 0.00 -0.07 0.08 -0.04 1.46 1.43 1dg1G1 LYS 136 HG3 0.05 0.05 -0.19 -0.04 1.46 1.33 1dg1G1 LYS 136 HD2 0.07 -0.05 0.04 -0.04 1.69 1.71 1dg1G1 LYS 136 HD3 0.02 0.01 0.05 -0.04 1.68 1.72 1dg1G1 LYS 136 HE2 0.03 -0.11 -0.02 -0.04 2.99 2.85 1dg1G1 LYS 136 HE3 0.09 0.14 -0.07 -0.04 2.99 3.12 1dg1G1 CYS 137 H -0.08 0.63 -0.03 -0.55 8.50 8.47 1dg1G1 CYS 137 HA 0.00 0.03 0.30 -0.75 4.58 4.15 1dg1G1 CYS 137 HB2 0.19 -0.02 -0.08 -0.04 2.97 3.01 1dg1G1 CYS 137 HB3 0.20 0.08 0.03 -0.04 2.97 3.23 1dg1G1 ASP 138 H -0.36 -0.11 -0.58 -0.55 8.40 6.80 1dg1G1 ASP 138 HA -0.03 0.16 0.42 -0.75 4.63 4.43 1dg1G1 ASP 138 HB2 -0.24 0.08 0.04 -0.04 2.71 2.54 1dg1G1 ASP 138 HB3 -0.95 -0.09 0.02 -0.04 2.70 1.63 1dg1G1 MET 139 H -0.08 0.44 -0.16 -0.55 8.47 8.13 1dg1G1 MET 139 HA -0.02 0.09 0.51 -0.75 4.52 4.34 1dg1G1 MET 139 HB2 -0.02 0.03 0.19 -0.04 2.15 2.30 1dg1G1 MET 139 HB3 -0.01 -0.00 0.00 -0.04 2.03 1.97 1dg1G1 MET 139 HG2 -0.08 -0.16 0.06 -0.04 2.63 2.41 1dg1G1 MET 139 HG3 -0.03 -0.06 0.10 -0.04 2.56 2.53 1dg1G1 MET 139 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 1dg1G1 VAL 140 H -0.00 0.10 -0.03 -0.55 8.24 7.75 1dg1G1 VAL 140 HA 0.01 0.03 0.57 -0.75 4.13 3.99 1dg1G1 VAL 140 HB 0.02 0.00 0.07 -0.04 2.12 2.17 1dg1G1 VAL 140 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 1dg1G1 VAL 140 HG23 0.00 0.04 -0.18 -0.04 0.95 0.77 1dg1G1 ASP 141 H 0.02 0.12 0.19 -0.55 8.40 8.19 1dg1G1 ASP 141 HA 0.06 0.26 0.80 -0.75 4.63 5.00 1dg1G1 ASP 141 HB2 0.03 -0.04 0.11 -0.04 2.71 2.77 1dg1G1 ASP 141 HB3 0.04 0.10 -0.03 -0.04 2.70 2.77 1dg1G1 ASP 142 H 0.02 0.07 -0.01 -0.55 8.40 7.93 1dg1G1 ASP 142 HA 0.01 0.21 0.95 -0.75 4.63 5.05 1dg1G1 ASP 142 HB2 0.01 0.09 0.05 -0.04 2.71 2.82 1dg1G1 ASP 142 HB3 0.01 -0.03 0.15 -0.04 2.70 2.79 1dg1G1 GLU 143 H 0.01 0.27 0.15 -0.55 8.60 8.47 1dg1G1 GLU 143 HA 0.01 0.11 0.36 -0.75 4.29 4.02 1dg1G1 GLU 143 HB2 0.00 0.10 0.12 -0.04 2.09 2.27 1dg1G1 GLU 143 HB3 0.00 -0.04 0.16 -0.04 1.99 2.07 1dg1G1 GLU 143 HG2 -0.00 0.06 -0.02 -0.04 2.34 2.33 1dg1G1 GLU 143 HG3 -0.00 -0.02 -0.32 -0.04 2.34 1.95 1dg1G1 GLU 144 H 0.00 0.12 -0.08 -0.55 8.60 8.10 1dg1G1 GLU 144 HA -0.00 0.08 0.34 -0.75 4.29 3.95 1dg1G1 GLU 144 HB2 0.00 -0.04 0.03 -0.04 2.09 2.04 1dg1G1 GLU 144 HB3 -0.00 0.07 -0.03 -0.04 1.99 1.99 1dg1G1 GLU 144 HG2 -0.00 0.05 0.05 -0.04 2.34 2.39 1dg1G1 GLU 144 HG3 0.00 -0.05 0.07 -0.04 2.34 2.32 1dg1G1 LEU 145 H 0.00 0.13 -0.42 -0.55 8.37 7.53 1dg1G1 LEU 145 HA -0.00 0.07 0.44 -0.75 4.35 4.11 1dg1G1 LEU 145 HB2 0.00 0.14 0.13 -0.04 1.64 1.87 1dg1G1 LEU 145 HB3 -0.00 0.07 0.02 -0.04 1.64 1.68 1dg1G1 LEU 145 HG 0.00 -0.10 0.03 -0.04 1.64 1.54 1dg1G1 LEU 145 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 1dg1G1 LEU 145 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 1dg1G1 LEU 146 H 0.00 0.34 -0.08 -0.55 8.37 8.08 1dg1G1 LEU 146 HA -0.01 -0.01 0.35 -0.75 4.35 3.93 1dg1G1 LEU 146 HB2 -0.00 0.13 0.20 -0.04 1.64 1.92 1dg1G1 LEU 146 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 1dg1G1 LEU 146 HG 0.01 0.14 0.01 -0.04 1.64 1.76 1dg1G1 LEU 146 HD13 0.03 0.02 -0.08 -0.04 0.93 0.86 1dg1G1 LEU 146 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1dg1G1 GLU 147 H -0.01 0.49 -0.12 -0.55 8.60 8.42 1dg1G1 GLU 147 HA -0.02 0.04 0.37 -0.75 4.29 3.93 1dg1G1 GLU 147 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 1dg1G1 GLU 147 HB3 -0.01 0.00 0.02 -0.04 1.99 1.96 1dg1G1 GLU 147 HG2 -0.01 0.01 -0.00 -0.04 2.34 2.29 1dg1G1 GLU 147 HG3 -0.01 0.02 -0.03 -0.04 2.34 2.29 1dg1G1 LEU 148 H -0.01 0.46 -0.19 -0.55 8.37 8.08 1dg1G1 LEU 148 HA -0.01 0.01 0.45 -0.75 4.35 4.05 1dg1G1 LEU 148 HB2 -0.01 0.13 0.22 -0.04 1.64 1.94 1dg1G1 LEU 148 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.58 1dg1G1 LEU 148 HG -0.01 0.13 0.12 -0.04 1.64 1.84 1dg1G1 LEU 148 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.80 1dg1G1 LEU 148 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1dg1G1 VAL 149 H -0.02 0.59 -0.04 -0.55 8.24 8.23 1dg1G1 VAL 149 HA -0.02 0.03 0.47 -0.75 4.13 3.85 1dg1G1 VAL 149 HB -0.03 0.09 0.12 -0.04 2.12 2.27 1dg1G1 VAL 149 HG13 -0.04 -0.03 -0.10 -0.04 0.97 0.75 1dg1G1 VAL 149 HG23 -0.02 0.06 0.02 -0.04 0.95 0.97 1dg1G1 GLU 150 H -0.03 0.57 -0.11 -0.55 8.60 8.49 1dg1G1 GLU 150 HA -0.04 -0.02 0.37 -0.75 4.29 3.84 1dg1G1 GLU 150 HB2 -0.03 0.11 0.17 -0.04 2.09 2.31 1dg1G1 GLU 150 HB3 -0.04 0.01 0.01 -0.04 1.99 1.93 1dg1G1 GLU 150 HG2 -0.05 -0.10 0.00 -0.04 2.34 2.15 1dg1G1 GLU 150 HG3 -0.03 0.34 0.06 -0.04 2.34 2.67 1dg1G1 MET 151 H -0.02 0.56 -0.13 -0.55 8.47 8.33 1dg1G1 MET 151 HA -0.01 0.03 0.39 -0.75 4.52 4.18 1dg1G1 MET 151 HB2 -0.01 0.14 0.21 -0.04 2.15 2.44 1dg1G1 MET 151 HB3 -0.01 -0.05 0.01 -0.04 2.03 1.94 1dg1G1 MET 151 HG2 -0.01 -0.03 0.05 -0.04 2.63 2.60 1dg1G1 MET 151 HG3 -0.01 0.14 0.09 -0.04 2.56 2.74 1dg1G1 MET 151 HE3 -0.01 -0.02 -0.09 -0.04 2.10 1.95 1dg1G1 GLU 152 H -0.01 0.51 -0.13 -0.55 8.60 8.41 1dg1G1 GLU 152 HA -0.00 -0.01 0.37 -0.75 4.29 3.89 1dg1G1 GLU 152 HB2 -0.01 0.15 0.20 -0.04 2.09 2.39 1dg1G1 GLU 152 HB3 -0.02 0.06 0.14 -0.04 1.99 2.13 1dg1G1 GLU 152 HG2 -0.00 -0.05 0.01 -0.04 2.34 2.26 1dg1G1 GLU 152 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.34 1dg1G1 VAL 153 H -0.02 0.60 -0.17 -0.55 8.24 8.09 1dg1G1 VAL 153 HA -0.01 -0.06 0.40 -0.75 4.13 3.71 1dg1G1 VAL 153 HB -0.04 0.18 0.17 -0.04 2.12 2.39 1dg1G1 VAL 153 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.68 1dg1G1 VAL 153 HG23 -0.05 0.00 -0.03 -0.04 0.95 0.84 1dg1G1 ARG 154 H -0.02 0.66 -0.03 -0.55 8.46 8.52 1dg1G1 ARG 154 HA 0.00 0.02 0.39 -0.75 4.34 3.99 1dg1G1 ARG 154 HB2 -0.01 0.07 0.17 -0.04 1.90 2.09 1dg1G1 ARG 154 HB3 -0.00 -0.10 -0.10 -0.04 1.80 1.56 1dg1G1 ARG 154 HG2 -0.03 0.02 0.07 -0.04 1.67 1.69 1dg1G1 ARG 154 HG3 -0.03 0.12 0.05 -0.04 1.67 1.77 1dg1G1 ARG 154 HD2 -0.02 -0.13 -0.05 -0.04 3.22 2.97 1dg1G1 ARG 154 HD3 -0.01 -0.06 -0.11 -0.04 3.22 3.00 1dg1G1 GLU 155 H 0.00 0.73 -0.09 -0.55 8.60 8.70 1dg1G1 GLU 155 HA 0.01 -0.00 0.42 -0.75 4.29 3.96 1dg1G1 GLU 155 HB2 0.00 0.01 0.08 -0.04 2.09 2.14 1dg1G1 GLU 155 HB3 0.00 0.11 0.18 -0.04 1.99 2.24 1dg1G1 GLU 155 HG2 -0.00 -0.01 -0.23 -0.04 2.34 2.05 1dg1G1 GLU 155 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.28 1dg1G1 LEU 156 H 0.03 0.63 -0.09 -0.55 8.37 8.39 1dg1G1 LEU 156 HA 0.06 -0.02 0.39 -0.75 4.35 4.02 1dg1G1 LEU 156 HB2 0.05 0.03 0.15 -0.04 1.64 1.82 1dg1G1 LEU 156 HB3 0.05 0.18 0.20 -0.04 1.64 2.03 1dg1G1 LEU 156 HG 0.18 0.03 -0.21 -0.04 1.64 1.59 1dg1G1 LEU 156 HD13 0.19 -0.02 0.03 -0.04 0.93 1.09 1dg1G1 LEU 156 HD23 0.04 -0.04 -0.08 -0.04 0.89 0.77 1dg1G1 LEU 157 H 0.07 0.56 -0.18 -0.55 8.37 8.27 1dg1G1 LEU 157 HA 0.26 0.01 0.40 -0.75 4.35 4.26 1dg1G1 LEU 157 HB2 0.07 0.10 0.11 -0.04 1.64 1.88 1dg1G1 LEU 157 HB3 0.16 -0.04 -0.15 -0.04 1.64 1.57 1dg1G1 LEU 157 HG 0.00 -0.04 -0.05 -0.04 1.64 1.51 1dg1G1 LEU 157 HD13 -0.05 -0.00 -0.18 -0.04 0.93 0.65 1dg1G1 LEU 157 HD23 -0.22 -0.01 -0.08 -0.04 0.89 0.55 1dg1G1 SER 158 H 0.07 0.50 -0.12 -0.55 8.46 8.36 1dg1G1 SER 158 HA 0.08 0.39 0.55 -0.75 4.49 4.75 1dg1G1 SER 158 HB2 0.02 0.14 0.25 -0.04 3.95 4.32 1dg1G1 SER 158 HB3 0.02 -0.07 0.12 -0.04 3.93 3.95 1dg1G1 GLN 159 H -0.00 0.44 -0.22 -0.55 8.47 8.14 1dg1G1 GLN 159 HA -0.14 -0.03 0.33 -0.75 4.36 3.77 1dg1G1 GLN 159 HB2 -0.21 0.27 0.20 -0.04 2.15 2.37 1dg1G1 GLN 159 HB3 -0.54 -0.07 0.03 -0.04 2.02 1.40 1dg1G1 GLN 159 HG2 -0.11 -0.05 0.04 -0.04 2.40 2.23 1dg1G1 GLN 159 HG3 -0.06 0.19 -0.01 -0.04 2.39 2.47 1dg1G1 GLN 159 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.84 1dg1G1 GLN 159 HE22 -0.01 -0.00 -0.17 -0.04 7.69 7.47 1dg1G1 TYR 160 H 0.14 0.34 -0.33 -0.55 8.29 7.88 1dg1G1 TYR 160 HA 0.00 0.15 0.80 -0.75 4.56 4.76 1dg1G1 TYR 160 HB2 0.23 0.03 0.08 -0.04 3.06 3.37 1dg1G1 TYR 160 HB3 0.05 0.01 0.15 -0.04 2.98 3.15 1dg1G1 TYR 160 HD2 0.07 0.12 0.01 -0.04 7.15 7.32 1dg1G1 TYR 160 HE2 0.04 -0.06 -0.01 -0.04 6.85 6.78 1dg1G1 ASP 161 H -0.03 0.50 -0.51 -0.55 8.40 7.81 1dg1G1 ASP 161 HA -0.05 0.02 0.32 -0.75 4.63 4.17 1dg1G1 ASP 161 HB2 -0.19 0.26 -0.00 -0.04 2.71 2.74 1dg1G1 ASP 161 HB3 -0.15 -0.05 0.22 -0.04 2.70 2.68 1dg1G1 PHE 162 H 0.15 0.46 -0.22 -0.55 8.34 8.18 1dg1G1 PHE 162 HA 0.04 0.24 0.72 -0.75 4.62 4.86 1dg1G1 PHE 162 HB2 0.07 0.09 0.00 -0.04 3.15 3.27 1dg1G1 PHE 162 HB3 0.06 -0.07 -0.11 -0.04 3.06 2.89 1dg1G1 PHE 162 HD2 0.08 -0.03 0.02 -0.04 7.28 7.30 1dg1G1 PHE 162 HE2 -0.00 0.16 -0.07 -0.04 7.38 7.43 1dg1G1 PHE 162 HZ -0.00 0.09 -0.20 -0.04 7.32 7.16 1dg1G1 PRO 163 HA 0.09 0.05 0.40 -0.51 4.44 4.48 1dg1G1 PRO 163 HB2 0.19 0.01 0.11 -0.04 2.28 2.54 1dg1G1 PRO 163 HB3 0.12 -0.02 0.11 -0.04 2.02 2.20 1dg1G1 PRO 163 HG2 0.19 0.09 0.08 -0.04 2.03 2.35 1dg1G1 PRO 163 HG3 0.10 0.07 0.06 -0.04 2.03 2.22 1dg1G1 PRO 163 HD2 0.34 0.10 0.14 -0.04 3.68 4.22 1dg1G1 PRO 163 HD3 0.19 0.32 0.27 -0.04 3.65 4.39 1dg1G1 GLY 164 H 0.10 0.68 0.07 -0.55 8.43 8.73 1dg1G1 GLY 164 HA2 0.04 0.00 0.23 -0.51 4.01 3.77 1dg1G1 GLY 164 HA3 0.04 0.21 0.38 -0.51 4.01 4.13 1dg1G1 ASP 165 H 0.04 0.04 -0.38 -0.55 8.40 7.55 1dg1G1 ASP 165 HA 0.01 0.04 0.34 -0.75 4.63 4.27 1dg1G1 ASP 165 HB2 0.03 0.03 -0.02 -0.04 2.71 2.70 1dg1G1 ASP 165 HB3 0.02 -0.00 0.03 -0.04 2.70 2.70 1dg1G1 ASP 166 H 0.05 0.42 -0.17 -0.55 8.40 8.16 1dg1G1 ASP 166 HA 0.02 0.18 0.91 -0.75 4.63 4.98 1dg1G1 ASP 166 HB2 0.15 0.05 0.05 -0.04 2.71 2.92 1dg1G1 ASP 166 HB3 0.13 -0.01 0.15 -0.04 2.70 2.93 1dg1G1 THR 167 H -0.04 0.28 -0.25 -0.55 8.28 7.73 1dg1G1 THR 167 HA -0.39 0.19 0.75 -0.75 4.39 4.19 1dg1G1 THR 167 HB -0.20 0.06 0.03 -0.04 4.32 4.17 1dg1G1 THR 167 HG23 0.04 0.08 -0.20 -0.04 1.22 1.11 1dg1G1 PRO 168 HA -0.43 0.05 0.63 -0.51 4.44 4.17 1dg1G1 PRO 168 HB2 -2.13 -0.05 -0.01 -0.04 2.28 0.05 1dg1G1 PRO 168 HB3 -1.13 0.06 0.08 -0.04 2.02 0.99 1dg1G1 PRO 168 HG2 -0.71 -0.10 0.20 -0.04 2.03 1.38 1dg1G1 PRO 168 HG3 -0.79 0.06 0.10 -0.04 2.03 1.36 1dg1G1 PRO 168 HD2 -1.12 0.13 0.30 -0.04 3.68 2.96 1dg1G1 PRO 168 HD3 -0.89 0.30 0.21 -0.04 3.65 3.24 1dg1G1 ILE 169 H -0.23 0.22 0.16 -0.55 8.25 7.85 1dg1G1 ILE 169 HA -0.17 0.23 0.92 -0.75 4.18 4.41 1dg1G1 ILE 169 HB -0.11 0.00 0.14 -0.04 1.89 1.89 1dg1G1 ILE 169 HG12 -0.12 -0.05 -0.10 -0.04 1.49 1.18 1dg1G1 ILE 169 HG13 -0.14 0.18 -0.29 -0.04 1.21 0.91 1dg1G1 ILE 169 HG23 -0.10 -0.05 -0.20 -0.04 0.93 0.54 1dg1G1 ILE 169 HD13 -0.07 -0.02 -0.02 -0.04 0.88 0.73 1dg1G1 VAL 170 H -0.11 0.66 0.28 -0.55 8.24 8.51 1dg1G1 VAL 170 HA -0.00 0.16 0.87 -0.75 4.13 4.40 1dg1G1 VAL 170 HB -0.03 -0.07 0.11 -0.04 2.12 2.10 1dg1G1 VAL 170 HG13 0.08 0.02 -0.14 -0.04 0.97 0.90 1dg1G1 VAL 170 HG23 0.29 0.03 -0.16 -0.04 0.95 1.07 1dg1G1 ARG 171 H -0.07 0.22 0.15 -0.55 8.46 8.21 1dg1G1 ARG 171 HA -0.21 0.20 0.89 -0.75 4.34 4.47 1dg1G1 ARG 171 HB2 -0.02 -0.00 0.19 -0.04 1.90 2.03 1dg1G1 ARG 171 HB3 0.01 -0.01 0.00 -0.04 1.80 1.77 1dg1G1 ARG 171 HG2 -0.06 -0.00 -0.03 -0.04 1.67 1.54 1dg1G1 ARG 171 HG3 -0.06 0.06 -0.08 -0.04 1.67 1.55 1dg1G1 ARG 171 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1dg1G1 ARG 171 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.14 1dg1G1 GLY 172 H -0.29 0.72 0.29 -0.55 8.43 8.60 1dg1G1 GLY 172 HA2 0.67 0.19 0.66 -0.51 4.01 5.02 1dg1G1 GLY 172 HA3 0.23 0.03 0.18 -0.51 4.01 3.95 1dg1G1 SER 173 H 0.36 0.38 0.05 -0.55 8.46 8.70 1dg1G1 SER 173 HA -0.12 -0.10 0.86 -0.75 4.49 4.38 1dg1G1 SER 173 HB2 -1.23 0.05 -0.07 -0.04 3.95 2.65 1dg1G1 SER 173 HB3 -1.36 0.12 0.11 -0.04 3.93 2.76 1dg1G1 ALA 174 H 0.09 0.14 0.11 -0.55 8.40 8.20 1dg1G1 ALA 174 HA -0.02 0.19 0.40 -0.75 4.34 4.16 1dg1G1 ALA 174 HB3 -0.04 0.04 -0.10 -0.04 1.41 1.28 1dg1G1 LEU 175 H -0.07 -0.00 -0.12 -0.55 8.37 7.63 1dg1G1 LEU 175 HA -0.04 0.16 0.38 -0.75 4.35 4.10 1dg1G1 LEU 175 HB2 -0.07 0.00 0.08 -0.04 1.64 1.62 1dg1G1 LEU 175 HB3 -0.14 -0.08 0.08 -0.04 1.64 1.46 1dg1G1 LEU 175 HG -0.08 0.04 -0.22 -0.04 1.64 1.33 1dg1G1 LEU 175 HD13 -0.07 0.02 0.00 -0.04 0.93 0.84 1dg1G1 LEU 175 HD23 -0.08 0.02 -0.04 -0.04 0.89 0.75 1dg1G1 LYS 176 H -0.25 0.01 -0.16 -0.55 8.42 7.47 1dg1G1 LYS 176 HA -0.07 0.12 0.37 -0.75 4.32 3.98 1dg1G1 LYS 176 HB2 -0.55 0.03 0.05 -0.04 1.87 1.35 1dg1G1 LYS 176 HB3 -0.06 0.02 0.03 -0.04 1.79 1.73 1dg1G1 LYS 176 HG2 -0.52 -0.15 0.03 -0.04 1.46 0.78 1dg1G1 LYS 176 HG3 -0.90 0.07 0.00 -0.04 1.46 0.59 1dg1G1 LYS 176 HD2 -0.06 0.05 -0.01 -0.04 1.69 1.64 1dg1G1 LYS 176 HD3 -0.12 -0.01 -0.07 -0.04 1.68 1.43 1dg1G1 LYS 176 HE2 -0.20 -0.08 -0.04 -0.04 2.99 2.62 1dg1G1 LYS 176 HE3 -0.12 0.07 -0.03 -0.04 2.99 2.87 1dg1G1 ALA 177 H -0.00 0.31 -0.43 -0.55 8.40 7.73 1dg1G1 ALA 177 HA 0.12 0.05 0.26 -0.75 4.34 4.01 1dg1G1 ALA 177 HB3 0.06 0.05 0.03 -0.04 1.41 1.52 1dg1G1 LEU 178 H -0.01 0.39 -0.17 -0.55 8.37 8.04 1dg1G1 LEU 178 HA -0.00 0.05 0.34 -0.75 4.35 3.98 1dg1G1 LEU 178 HB2 0.00 0.09 0.18 -0.04 1.64 1.88 1dg1G1 LEU 178 HB3 -0.01 0.05 0.11 -0.04 1.64 1.75 1dg1G1 LEU 178 HG 0.01 0.02 -0.07 -0.04 1.64 1.56 1dg1G1 LEU 178 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.80 1dg1G1 LEU 178 HD23 0.10 -0.03 0.01 -0.04 0.89 0.93 1dg1G1 GLU 179 H -0.01 0.33 -0.22 -0.55 8.60 8.15 1dg1G1 GLU 179 HA -0.01 0.06 0.44 -0.75 4.29 4.03 1dg1G1 GLU 179 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.08 1dg1G1 GLU 179 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.96 1dg1G1 GLU 179 HG2 -0.03 0.00 0.00 -0.04 2.34 2.27 1dg1G1 GLU 179 HG3 -0.04 0.09 0.03 -0.04 2.34 2.38 1dg1G1 GLY 180 H 0.03 0.27 -0.39 -0.55 8.43 7.79 1dg1G1 GLY 180 HA2 0.02 0.08 0.19 -0.51 4.01 3.79 1dg1G1 GLY 180 HA3 0.02 0.20 0.82 -0.51 4.01 4.54 1dg1G1 ASP 181 H 0.08 0.47 0.11 -0.55 8.40 8.51 1dg1G1 ASP 181 HA 0.08 0.13 0.67 -0.75 4.63 4.76 1dg1G1 ASP 181 HB2 0.14 0.08 0.07 -0.04 2.71 2.96 1dg1G1 ASP 181 HB3 0.28 -0.09 0.06 -0.04 2.70 2.91 1dg1G1 ALA 182 H 0.04 0.28 0.18 -0.55 8.40 8.35 1dg1G1 ALA 182 HA 0.02 0.11 0.26 -0.75 4.34 3.97 1dg1G1 ALA 182 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 1dg1G1 GLU 183 H -0.01 0.11 -0.12 -0.55 8.60 8.04 1dg1G1 GLU 183 HA -0.12 0.12 0.39 -0.75 4.29 3.93 1dg1G1 GLU 183 HB2 -0.13 0.05 0.09 -0.04 2.09 2.06 1dg1G1 GLU 183 HB3 -0.19 -0.06 0.04 -0.04 1.99 1.75 1dg1G1 GLU 183 HG2 -0.70 -0.01 -0.23 -0.04 2.34 1.36 1dg1G1 GLU 183 HG3 -0.30 0.04 0.03 -0.04 2.34 2.07 1dg1G1 TRP 184 H 0.18 0.17 -0.33 -0.55 7.97 7.44 1dg1G1 TRP 184 HA 0.03 0.13 0.57 -0.75 4.62 4.60 1dg1G1 TRP 184 HB2 0.02 0.10 -0.14 -0.04 3.23 3.16 1dg1G1 TRP 184 HB3 0.04 -0.06 0.02 -0.04 3.23 3.19 1dg1G1 TRP 184 HD1 0.01 0.02 -0.05 -0.04 7.22 7.16 1dg1G1 TRP 184 HE1 0.01 0.08 -0.05 -0.04 10.20 10.20 1dg1G1 TRP 184 HE3 0.05 -0.11 0.08 -0.04 7.59 7.56 1dg1G1 TRP 184 HZ2 0.00 0.12 -0.12 -0.04 7.44 7.40 1dg1G1 TRP 184 HZ3 -0.02 0.04 -0.17 -0.04 7.13 6.94 1dg1G1 TRP 184 HH2 -0.01 0.17 -0.31 -0.04 7.19 6.99 1dg1G1 GLU 185 H 0.12 0.46 -0.21 -0.55 8.60 8.42 1dg1G1 GLU 185 HA 0.09 -0.00 0.52 -0.75 4.29 4.15 1dg1G1 GLU 185 HB2 0.02 0.12 0.06 -0.04 2.09 2.25 1dg1G1 GLU 185 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.94 1dg1G1 GLU 185 HG2 0.04 0.02 0.03 -0.04 2.34 2.38 1dg1G1 GLU 185 HG3 0.07 0.21 -0.24 -0.04 2.34 2.34 1dg1G1 ALA 186 H 0.02 0.44 -0.23 -0.55 8.40 8.08 1dg1G1 ALA 186 HA -0.00 0.06 0.36 -0.75 4.34 4.00 1dg1G1 ALA 186 HB3 -0.04 0.07 0.10 -0.04 1.41 1.50 1dg1G1 LYS 187 H 0.09 0.23 -0.39 -0.55 8.42 7.80 1dg1G1 LYS 187 HA 0.09 0.06 0.32 -0.75 4.32 4.04 1dg1G1 LYS 187 HB2 0.31 0.09 0.05 -0.04 1.87 2.27 1dg1G1 LYS 187 HB3 0.22 -0.04 -0.07 -0.04 1.79 1.86 1dg1G1 LYS 187 HG2 -0.02 0.04 0.09 -0.04 1.46 1.53 1dg1G1 LYS 187 HG3 0.10 0.08 0.13 -0.04 1.46 1.73 1dg1G1 LYS 187 HD2 0.04 -0.03 0.03 -0.04 1.69 1.69 1dg1G1 LYS 187 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.53 1dg1G1 LYS 187 HE2 -0.04 -0.00 0.02 -0.04 2.99 2.92 1dg1G1 LYS 187 HE3 -0.13 -0.01 0.02 -0.04 2.99 2.83 1dg1G1 ILE 188 H 0.11 0.44 -0.46 -0.55 8.25 7.80 1dg1G1 ILE 188 HA 0.11 0.03 0.52 -0.75 4.18 4.08 1dg1G1 ILE 188 HB 0.00 0.20 0.04 -0.04 1.89 2.09 1dg1G1 ILE 188 HG12 0.11 0.09 0.03 -0.04 1.49 1.67 1dg1G1 ILE 188 HG13 -0.01 -0.01 -0.08 -0.04 1.21 1.07 1dg1G1 ILE 188 HG23 -0.10 0.01 -0.16 -0.04 0.93 0.64 1dg1G1 ILE 188 HD13 -0.05 -0.03 -0.17 -0.04 0.88 0.59 1dg1G1 LEU 189 H 0.03 0.39 -0.10 -0.55 8.37 8.15 1dg1G1 LEU 189 HA 0.06 0.06 0.43 -0.75 4.35 4.15 1dg1G1 LEU 189 HB2 0.01 0.16 0.19 -0.04 1.64 1.95 1dg1G1 LEU 189 HB3 0.05 -0.00 0.03 -0.04 1.64 1.67 1dg1G1 LEU 189 HG -0.04 0.04 -0.04 -0.04 1.64 1.56 1dg1G1 LEU 189 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 1dg1G1 LEU 189 HD23 -0.15 0.01 -0.07 -0.04 0.89 0.64 1dg1G1 GLU 190 H 0.05 0.41 -0.23 -0.55 8.60 8.28 1dg1G1 GLU 190 HA -0.09 0.07 0.33 -0.75 4.29 3.85 1dg1G1 GLU 190 HB2 0.02 0.03 0.04 -0.04 2.09 2.14 1dg1G1 GLU 190 HB3 0.10 0.14 0.10 -0.04 1.99 2.29 1dg1G1 GLU 190 HG2 0.10 0.00 -0.17 -0.04 2.34 2.23 1dg1G1 GLU 190 HG3 -0.10 0.01 -0.00 -0.04 2.34 2.20 1dg1G1 LEU 191 H 0.14 0.36 -0.30 -0.55 8.37 8.03 1dg1G1 LEU 191 HA 0.33 0.02 0.30 -0.75 4.35 4.24 1dg1G1 LEU 191 HB2 0.36 -0.01 0.06 -0.04 1.64 2.01 1dg1G1 LEU 191 HB3 0.11 0.11 0.11 -0.04 1.64 1.93 1dg1G1 LEU 191 HG 0.06 0.04 -0.34 -0.04 1.64 1.36 1dg1G1 LEU 191 HD13 0.26 -0.01 -0.13 -0.04 0.93 1.01 1dg1G1 LEU 191 HD23 -0.15 -0.02 -0.13 -0.04 0.89 0.54 1dg1G1 ALA 192 H 0.05 0.56 -0.27 -0.55 8.40 8.19 1dg1G1 ALA 192 HA -0.01 0.00 0.34 -0.75 4.34 3.92 1dg1G1 ALA 192 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 1dg1G1 GLY 193 H -0.01 0.39 -0.47 -0.55 8.43 7.79 1dg1G1 GLY 193 HA2 -0.03 -0.01 0.30 -0.51 4.01 3.77 1dg1G1 GLY 193 HA3 -0.16 0.07 0.29 -0.51 4.01 3.71 1dg1G1 PHE 194 H -0.04 0.37 -0.15 -0.55 8.34 7.97 1dg1G1 PHE 194 HA 0.07 -0.00 0.42 -0.75 4.62 4.36 1dg1G1 PHE 194 HB2 0.04 0.09 0.07 -0.04 3.15 3.31 1dg1G1 PHE 194 HB3 0.02 0.00 -0.02 -0.04 3.06 3.02 1dg1G1 PHE 194 HD2 0.03 -0.02 -0.06 -0.04 7.28 7.19 1dg1G1 PHE 194 HE2 0.00 -0.03 -0.10 -0.04 7.38 7.21 1dg1G1 PHE 194 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 1dg1G1 LEU 195 H 0.15 0.42 -0.32 -0.55 8.37 8.07 1dg1G1 LEU 195 HA 0.16 0.01 0.31 -0.75 4.35 4.08 1dg1G1 LEU 195 HB2 -0.01 0.15 0.12 -0.04 1.64 1.86 1dg1G1 LEU 195 HB3 -0.02 0.00 -0.10 -0.04 1.64 1.49 1dg1G1 LEU 195 HG 0.02 0.10 -0.10 -0.04 1.64 1.63 1dg1G1 LEU 195 HD13 -0.33 -0.03 -0.16 -0.04 0.93 0.37 1dg1G1 LEU 195 HD23 0.04 -0.02 -0.18 -0.04 0.89 0.69 1dg1G1 ASP 196 H 0.13 0.49 -0.13 -0.55 8.40 8.35 1dg1G1 ASP 196 HA 0.17 0.00 0.19 -0.75 4.63 4.23 1dg1G1 ASP 196 HB2 0.06 0.17 0.15 -0.04 2.71 3.04 1dg1G1 ASP 196 HB3 0.05 -0.05 -0.04 -0.04 2.70 2.61 1dg1G1 SER 197 H 0.12 0.25 -0.32 -0.55 8.46 7.97 1dg1G1 SER 197 HA 0.05 0.21 0.95 -0.75 4.49 4.95 1dg1G1 SER 197 HB2 0.11 -0.04 -0.06 -0.04 3.95 3.91 1dg1G1 SER 197 HB3 0.05 -0.07 -0.02 -0.04 3.93 3.85 1dg1G1 TYR 198 H 0.30 0.51 0.17 -0.55 8.29 8.71 1dg1G1 TYR 198 HA 0.01 0.02 0.47 -0.75 4.56 4.31 1dg1G1 TYR 198 HB2 0.14 -0.13 0.15 -0.04 3.06 3.18 1dg1G1 TYR 198 HB3 0.07 0.05 0.01 -0.04 2.98 3.08 1dg1G1 TYR 198 HD2 0.06 -0.04 -0.07 -0.04 7.15 7.06 1dg1G1 TYR 198 HE2 0.13 -0.04 0.03 -0.04 6.85 6.93 1dg1G1 ILE 199 H 0.06 0.38 -0.36 -0.55 8.25 7.77 1dg1G1 ILE 199 HA -0.51 0.20 0.96 -0.75 4.18 4.08 1dg1G1 ILE 199 HB 0.10 0.15 0.06 -0.04 1.89 2.15 1dg1G1 ILE 199 HG12 0.11 0.05 -0.16 -0.04 1.49 1.45 1dg1G1 ILE 199 HG13 0.19 -0.08 -0.31 -0.04 1.21 0.97 1dg1G1 ILE 199 HG23 0.04 0.00 -0.25 -0.04 0.93 0.68 1dg1G1 ILE 199 HD13 0.16 -0.05 -0.17 -0.04 0.88 0.77 1dg1G1 PRO 200 HA -0.11 0.02 0.44 -0.51 4.44 4.28 1dg1G1 PRO 200 HB2 -0.06 0.02 -0.09 -0.04 2.28 2.11 1dg1G1 PRO 200 HB3 -0.08 -0.02 0.05 -0.04 2.02 1.93 1dg1G1 PRO 200 HG2 -0.32 -0.01 0.05 -0.04 2.03 1.71 1dg1G1 PRO 200 HG3 -0.31 0.03 -0.00 -0.04 2.03 1.71 1dg1G1 PRO 200 HD2 -1.17 0.06 0.20 -0.04 3.68 2.73 1dg1G1 PRO 200 HD3 -1.11 0.47 0.30 -0.04 3.65 3.27 1dg1G1 GLU 201 H -0.03 0.05 0.14 -0.55 8.60 8.22 1dg1G1 GLU 201 HA -0.01 0.09 0.45 -0.75 4.29 4.07 1dg1G1 GLU 201 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.15 1dg1G1 GLU 201 HB3 -0.01 -0.05 0.12 -0.04 1.99 2.01 1dg1G1 GLU 201 HG2 0.00 0.13 -0.02 -0.04 2.34 2.41 1dg1G1 GLU 201 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 1dg1G1 PRO 202 HA 0.05 0.06 0.46 -0.51 4.44 4.50 1dg1G1 PRO 202 HB2 0.04 0.07 0.02 -0.04 2.28 2.37 1dg1G1 PRO 202 HB3 0.06 0.04 0.17 -0.04 2.02 2.25 1dg1G1 PRO 202 HG2 0.04 -0.02 0.07 -0.04 2.03 2.07 1dg1G1 PRO 202 HG3 0.05 0.02 0.15 -0.04 2.03 2.22 1dg1G1 PRO 202 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 1dg1G1 PRO 202 HD3 0.03 0.19 0.26 -0.04 3.65 4.09 1dg1G1 GLU 203 H 0.04 0.13 0.16 -0.55 8.60 8.38 1dg1G1 GLU 203 HA 0.02 0.05 0.54 -0.75 4.29 4.15 1dg1G1 GLU 203 HB2 0.03 0.01 0.13 -0.04 2.09 2.21 1dg1G1 GLU 203 HB3 0.03 0.06 -0.12 -0.04 1.99 1.91 1dg1G1 GLU 203 HG2 0.03 -0.01 0.04 -0.04 2.34 2.35 1dg1G1 GLU 203 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 1dg1G1 ARG 204 H 0.02 0.11 0.19 -0.55 8.46 8.22 1dg1G1 ARG 204 HA 0.02 0.13 0.52 -0.75 4.34 4.25 1dg1G1 ARG 204 HB2 0.01 0.12 0.13 -0.04 1.90 2.12 1dg1G1 ARG 204 HB3 0.02 -0.06 0.11 -0.04 1.80 1.82 1dg1G1 ARG 204 HG2 0.01 -0.27 0.01 -0.04 1.67 1.38 1dg1G1 ARG 204 HG3 0.01 0.08 0.10 -0.04 1.67 1.82 1dg1G1 ARG 204 HD2 0.01 0.07 0.02 -0.04 3.22 3.28 1dg1G1 ARG 204 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1dg1G1 ALA 205 H 0.01 0.20 0.20 -0.55 8.40 8.27 1dg1G1 ALA 205 HA 0.02 0.16 0.42 -0.75 4.34 4.18 1dg1G1 ALA 205 HB3 0.02 0.05 0.17 -0.04 1.41 1.60 1dg1G1 ILE 206 H 0.02 0.10 -0.20 -0.55 8.25 7.62 1dg1G1 ILE 206 HA 0.04 0.02 0.48 -0.75 4.18 3.97 1dg1G1 ILE 206 HB 0.03 0.00 0.07 -0.04 1.89 1.95 1dg1G1 ILE 206 HG12 0.02 -0.05 -0.04 -0.04 1.49 1.37 1dg1G1 ILE 206 HG13 0.02 0.09 -0.39 -0.04 1.21 0.90 1dg1G1 ILE 206 HG23 0.03 -0.01 0.03 -0.04 0.93 0.94 1dg1G1 ILE 206 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 1dg1G1 ASP 207 H 0.02 0.53 -0.52 -0.55 8.40 7.89 1dg1G1 ASP 207 HA 0.03 0.12 0.81 -0.75 4.63 4.83 1dg1G1 ASP 207 HB2 0.02 0.17 0.10 -0.04 2.71 2.95 1dg1G1 ASP 207 HB3 0.02 -0.01 0.12 -0.04 2.70 2.79 1dg1G1 LYS 208 H 0.03 0.27 -0.11 -0.55 8.42 8.06 1dg1G1 LYS 208 HA 0.03 0.15 0.71 -0.75 4.32 4.45 1dg1G1 LYS 208 HB2 0.02 -0.00 0.06 -0.04 1.87 1.91 1dg1G1 LYS 208 HB3 0.02 0.06 0.06 -0.04 1.79 1.89 1dg1G1 LYS 208 HG2 0.02 0.01 -0.05 -0.04 1.46 1.40 1dg1G1 LYS 208 HG3 0.02 -0.02 -0.08 -0.04 1.46 1.35 1dg1G1 LYS 208 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1dg1G1 LYS 208 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 1dg1G1 LYS 208 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 1dg1G1 LYS 208 HE3 0.02 0.03 -0.24 -0.04 2.99 2.76 1dg1G1 PRO 209 HA 0.07 -0.05 0.41 -0.51 4.44 4.37 1dg1G1 PRO 209 HB2 0.03 0.05 0.03 -0.04 2.28 2.35 1dg1G1 PRO 209 HB3 0.05 -0.01 0.09 -0.04 2.02 2.12 1dg1G1 PRO 209 HG2 0.02 0.07 0.10 -0.04 2.03 2.18 1dg1G1 PRO 209 HG3 0.03 0.03 0.11 -0.04 2.03 2.16 1dg1G1 PRO 209 HD2 0.02 0.12 0.16 -0.04 3.68 3.94 1dg1G1 PRO 209 HD3 0.03 0.15 0.26 -0.04 3.65 4.04 1dg1G1 PHE 210 H 0.20 0.04 0.19 -0.55 8.34 8.22 1dg1G1 PHE 210 HA 0.01 0.25 0.26 -0.75 4.62 4.39 1dg1G1 PHE 210 HB2 0.00 0.15 0.09 -0.04 3.15 3.35 1dg1G1 PHE 210 HB3 0.00 -0.13 0.03 -0.04 3.06 2.92 1dg1G1 PHE 210 HD2 0.00 -0.00 -0.40 -0.04 7.28 6.84 1dg1G1 PHE 210 HE2 0.01 -0.04 -0.28 -0.04 7.38 7.02 1dg1G1 PHE 210 HZ 0.01 -0.04 -0.22 -0.04 7.32 7.03 1dg1G1 LEU 211 H -0.74 0.36 0.11 -0.55 8.37 7.56 1dg1G1 LEU 211 HA -0.39 0.21 0.65 -0.75 4.35 4.06 1dg1G1 LEU 211 HB2 -0.12 0.18 -0.14 -0.04 1.64 1.51 1dg1G1 LEU 211 HB3 -0.16 -0.08 0.05 -0.04 1.64 1.40 1dg1G1 LEU 211 HG -0.15 -0.05 -0.20 -0.04 1.64 1.20 1dg1G1 LEU 211 HD13 -0.08 0.01 -0.08 -0.04 0.93 0.74 1dg1G1 LEU 211 HD23 -0.06 0.00 -0.09 -0.04 0.89 0.71 1dg1G1 LEU 212 H -0.40 0.70 0.20 -0.55 8.37 8.32 1dg1G1 LEU 212 HA -0.22 0.18 0.87 -0.75 4.35 4.43 1dg1G1 LEU 212 HB2 -0.32 -0.01 -0.17 -0.04 1.64 1.10 1dg1G1 LEU 212 HB3 -0.17 -0.06 0.02 -0.04 1.64 1.40 1dg1G1 LEU 212 HG -0.01 0.13 -0.39 -0.04 1.64 1.33 1dg1G1 LEU 212 HD13 0.17 -0.02 -0.30 -0.04 0.93 0.74 1dg1G1 LEU 212 HD23 0.04 -0.02 -0.53 -0.04 0.89 0.33 1dg1G1 PRO 213 HA -0.05 0.09 0.70 -0.51 4.44 4.67 1dg1G1 PRO 213 HB2 -0.02 0.04 -0.06 -0.04 2.28 2.20 1dg1G1 PRO 213 HB3 -0.04 0.04 0.03 -0.04 2.02 2.02 1dg1G1 PRO 213 HG2 -0.02 -0.01 0.18 -0.04 2.03 2.13 1dg1G1 PRO 213 HG3 -0.03 0.07 0.07 -0.04 2.03 2.10 1dg1G1 PRO 213 HD2 -0.09 0.17 0.23 -0.04 3.68 3.95 1dg1G1 PRO 213 HD3 -0.09 0.13 -0.08 -0.04 3.65 3.57 1dg1G1 ILE 214 H -0.03 0.49 0.33 -0.55 8.25 8.49 1dg1G1 ILE 214 HA 0.01 0.09 0.43 -0.75 4.18 3.95 1dg1G1 ILE 214 HB -0.02 0.06 0.14 -0.04 1.89 2.02 1dg1G1 ILE 214 HG12 0.01 -0.05 -0.10 -0.04 1.49 1.31 1dg1G1 ILE 214 HG13 -0.01 0.05 0.02 -0.04 1.21 1.23 1dg1G1 ILE 214 HG23 -0.01 -0.04 -0.26 -0.04 0.93 0.58 1dg1G1 ILE 214 HD13 -0.01 -0.02 -0.20 -0.04 0.88 0.61 1dg1G1 GLU 215 H 0.02 0.66 0.45 -0.55 8.60 9.18 1dg1G1 GLU 215 HA 0.01 0.16 0.76 -0.75 4.29 4.46 1dg1G1 GLU 215 HB2 0.04 -0.02 0.00 -0.04 2.09 2.07 1dg1G1 GLU 215 HB3 0.04 -0.06 0.00 -0.04 1.99 1.93 1dg1G1 GLU 215 HG2 0.04 0.01 0.02 -0.04 2.34 2.37 1dg1G1 GLU 215 HG3 0.02 0.10 -0.13 -0.04 2.34 2.29 1dg1G1 ASP 216 H 0.01 0.30 0.20 -0.55 8.40 8.36 1dg1G1 ASP 216 HA -0.11 0.14 0.45 -0.75 4.63 4.35 1dg1G1 ASP 216 HB2 -0.00 0.06 -0.34 -0.04 2.71 2.39 1dg1G1 ASP 216 HB3 -0.02 -0.09 -0.11 -0.04 2.70 2.44 1dg1G1 VAL 217 H -0.38 0.28 0.18 -0.55 8.24 7.78 1dg1G1 VAL 217 HA -0.05 0.32 1.10 -0.75 4.13 4.75 1dg1G1 VAL 217 HB -0.06 -0.01 -0.02 -0.04 2.12 1.99 1dg1G1 VAL 217 HG13 -0.03 0.00 -0.18 -0.04 0.97 0.72 1dg1G1 VAL 217 HG23 -0.13 0.01 -0.02 -0.04 0.95 0.77 1dg1G1 PHE 218 H 0.14 0.63 0.39 -0.55 8.34 8.95 1dg1G1 PHE 218 HA -0.01 0.16 0.75 -0.75 4.62 4.78 1dg1G1 PHE 218 HB2 -0.01 -0.03 -0.06 -0.04 3.15 3.01 1dg1G1 PHE 218 HB3 -0.01 -0.04 0.06 -0.04 3.06 3.03 1dg1G1 PHE 218 HD2 -0.01 0.00 -0.12 -0.04 7.28 7.11 1dg1G1 PHE 218 HE2 -0.01 0.01 -0.11 -0.04 7.38 7.23 1dg1G1 PHE 218 HZ -0.00 0.03 -0.08 -0.04 7.32 7.23 1dg1G1 SER 219 H 0.16 0.25 0.07 -0.55 8.46 8.39 1dg1G1 SER 219 HA 0.06 0.19 0.86 -0.75 4.49 4.84 1dg1G1 SER 219 HB2 0.03 0.04 -0.05 -0.04 3.95 3.93 1dg1G1 SER 219 HB3 0.03 -0.06 -0.06 -0.04 3.93 3.81 1dg1G1 ILE 220 H 0.04 0.52 0.22 -0.55 8.25 8.48 1dg1G1 ILE 220 HA 0.00 0.05 0.66 -0.75 4.18 4.15 1dg1G1 ILE 220 HB 0.00 -0.08 0.10 -0.04 1.89 1.86 1dg1G1 ILE 220 HG12 -0.03 -0.01 -0.04 -0.04 1.49 1.37 1dg1G1 ILE 220 HG13 0.02 0.03 -0.02 -0.04 1.21 1.20 1dg1G1 ILE 220 HG23 -0.02 0.04 -0.04 -0.04 0.93 0.87 1dg1G1 ILE 220 HD13 -0.03 0.01 -0.09 -0.04 0.88 0.73 1dg1G1 SER 221 H -0.00 0.15 0.20 -0.55 8.46 8.25 1dg1G1 SER 221 HA 0.00 0.03 0.41 -0.75 4.49 4.18 1dg1G1 SER 221 HB2 -0.00 0.05 0.00 -0.04 3.95 3.96 1dg1G1 SER 221 HB3 0.00 0.04 0.14 -0.04 3.93 4.06 1dg1G1 GLY 222 H 0.00 0.14 0.15 -0.55 8.43 8.17 1dg1G1 GLY 222 HA2 -0.00 0.01 0.35 -0.51 4.01 3.86 1dg1G1 GLY 222 HA3 -0.00 0.10 0.41 -0.51 4.01 4.01 1dg1G1 ARG 223 H 0.00 0.20 -0.81 -0.55 8.46 7.29 1dg1G1 ARG 223 HA -0.00 0.17 0.80 -0.75 4.34 4.56 1dg1G1 ARG 223 HB2 -0.00 -0.08 -0.00 -0.04 1.90 1.77 1dg1G1 ARG 223 HB3 -0.00 -0.01 -0.06 -0.04 1.80 1.69 1dg1G1 ARG 223 HG2 -0.01 0.03 -0.11 -0.04 1.67 1.55 1dg1G1 ARG 223 HG3 -0.01 0.13 -0.19 -0.04 1.67 1.56 1dg1G1 ARG 223 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.11 1dg1G1 ARG 223 HD3 -0.01 -0.07 -0.08 -0.04 3.22 3.01 1dg1G1 GLY 224 H 0.01 0.42 0.18 -0.55 8.43 8.49 1dg1G1 GLY 224 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 1dg1G1 GLY 224 HA3 0.01 0.25 0.78 -0.51 4.01 4.54 1dg1G1 THR 225 H 0.02 0.30 0.21 -0.55 8.28 8.25 1dg1G1 THR 225 HA 0.04 0.08 0.85 -0.75 4.39 4.61 1dg1G1 THR 225 HB 0.02 0.10 0.14 -0.04 4.32 4.53 1dg1G1 THR 225 HG23 0.02 0.02 -0.27 -0.04 1.22 0.95 1dg1G1 VAL 226 H 0.08 0.50 0.31 -0.55 8.24 8.59 1dg1G1 VAL 226 HA 0.05 0.36 0.98 -0.75 4.13 4.76 1dg1G1 VAL 226 HB 0.07 0.01 -0.21 -0.04 2.12 1.94 1dg1G1 VAL 226 HG13 0.03 -0.00 -0.27 -0.04 0.97 0.68 1dg1G1 VAL 226 HG23 0.17 -0.02 -0.14 -0.04 0.95 0.91 1dg1G1 VAL 227 H 0.06 0.57 0.22 -0.55 8.24 8.54 1dg1G1 VAL 227 HA 0.06 0.29 1.15 -0.75 4.13 4.87 1dg1G1 VAL 227 HB 0.03 0.07 0.04 -0.04 2.12 2.22 1dg1G1 VAL 227 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 1dg1G1 VAL 227 HG23 0.06 0.03 -0.01 -0.04 0.95 0.99 1dg1G1 THR 228 H 0.09 0.51 0.25 -0.55 8.28 8.59 1dg1G1 THR 228 HA 0.09 0.28 1.00 -0.75 4.39 5.00 1dg1G1 THR 228 HB 0.11 0.06 0.07 -0.04 4.32 4.51 1dg1G1 THR 228 HG23 0.21 -0.01 -0.13 -0.04 1.22 1.25 1dg1G1 GLY 229 H 0.07 0.46 0.28 -0.55 8.43 8.69 1dg1G1 GLY 229 HA2 0.04 0.02 0.38 -0.51 4.01 3.94 1dg1G1 GLY 229 HA3 0.03 0.25 0.48 -0.51 4.01 4.26 1dg1G1 ARG 230 H 0.02 0.25 0.17 -0.55 8.46 8.35 1dg1G1 ARG 230 HA 0.04 0.25 1.03 -0.75 4.34 4.91 1dg1G1 ARG 230 HB2 0.03 -0.07 -0.01 -0.04 1.90 1.81 1dg1G1 ARG 230 HB3 0.02 -0.00 0.08 -0.04 1.80 1.85 1dg1G1 ARG 230 HG2 0.02 0.09 -0.43 -0.04 1.67 1.31 1dg1G1 ARG 230 HG3 0.03 0.03 -0.48 -0.04 1.67 1.20 1dg1G1 ARG 230 HD2 0.02 -0.02 -0.07 -0.04 3.22 3.11 1dg1G1 ARG 230 HD3 0.02 0.07 -0.05 -0.04 3.22 3.22 1dg1G1 VAL 231 H 0.05 0.66 0.20 -0.55 8.24 8.60 1dg1G1 VAL 231 HA -0.03 0.02 0.42 -0.75 4.13 3.78 1dg1G1 VAL 231 HB 0.08 0.03 -0.12 -0.04 2.12 2.06 1dg1G1 VAL 231 HG13 0.13 -0.02 -0.46 -0.04 0.97 0.58 1dg1G1 VAL 231 HG23 0.21 -0.02 -0.22 -0.04 0.95 0.88 1dg1G1 GLU 232 H -0.13 0.40 0.47 -0.55 8.60 8.79 1dg1G1 GLU 232 HA -0.02 0.02 0.46 -0.75 4.29 4.00 1dg1G1 GLU 232 HB2 -0.07 -0.02 0.15 -0.04 2.09 2.12 1dg1G1 GLU 232 HB3 -0.09 0.05 0.11 -0.04 1.99 2.01 1dg1G1 GLU 232 HG2 -0.02 0.01 -0.04 -0.04 2.34 2.25 1dg1G1 GLU 232 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 1dg1G1 ARG 233 H -0.10 0.34 0.13 -0.55 8.46 8.29 1dg1G1 ARG 233 HA 0.02 0.01 0.52 -0.75 4.34 4.13 1dg1G1 ARG 233 HB2 0.01 0.08 0.13 -0.04 1.90 2.08 1dg1G1 ARG 233 HB3 -0.01 0.08 -0.18 -0.04 1.80 1.64 1dg1G1 ARG 233 HG2 -0.07 -0.15 -0.11 -0.04 1.67 1.30 1dg1G1 ARG 233 HG3 -0.02 0.24 -0.40 -0.04 1.67 1.46 1dg1G1 ARG 233 HD2 0.00 -0.05 -0.10 -0.04 3.22 3.04 1dg1G1 ARG 233 HD3 -0.01 -0.04 -0.11 -0.04 3.22 3.02 1dg1G1 GLY 234 H 0.05 0.45 0.17 -0.55 8.43 8.55 1dg1G1 GLY 234 HA2 0.08 0.17 0.31 -0.51 4.01 4.07 1dg1G1 GLY 234 HA3 0.16 0.06 0.27 -0.51 4.01 3.99 1dg1G1 ILE 235 H 0.12 0.24 0.24 -0.55 8.25 8.31 1dg1G1 ILE 235 HA 0.10 0.26 1.08 -0.75 4.18 4.86 1dg1G1 ILE 235 HB 0.01 -0.02 0.05 -0.04 1.89 1.89 1dg1G1 ILE 235 HG12 0.04 -0.03 -0.05 -0.04 1.49 1.41 1dg1G1 ILE 235 HG13 0.05 0.06 -0.20 -0.04 1.21 1.07 1dg1G1 ILE 235 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.78 1dg1G1 ILE 235 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.81 1dg1G1 ILE 236 H -0.10 0.70 0.39 -0.55 8.25 8.69 1dg1G1 ILE 236 HA -0.52 0.16 0.82 -0.75 4.18 3.89 1dg1G1 ILE 236 HB -1.99 0.03 -0.11 -0.04 1.89 -0.22 1dg1G1 ILE 236 HG12 -0.41 -0.03 -0.14 -0.04 1.49 0.88 1dg1G1 ILE 236 HG13 -0.29 0.00 -0.18 -0.04 1.21 0.70 1dg1G1 ILE 236 HG23 -0.11 0.01 -0.07 -0.04 0.93 0.72 1dg1G1 ILE 236 HD13 -0.56 0.00 -0.05 -0.04 0.88 0.23 1dg1G1 LYS 237 H -0.19 0.27 0.18 -0.55 8.42 8.13 1dg1G1 LYS 237 HA -0.07 0.21 0.97 -0.75 4.32 4.68 1dg1G1 LYS 237 HB2 -0.07 -0.04 0.02 -0.04 1.87 1.74 1dg1G1 LYS 237 HB3 -0.05 0.11 0.08 -0.04 1.79 1.90 1dg1G1 LYS 237 HG2 -0.04 0.02 -0.01 -0.04 1.46 1.39 1dg1G1 LYS 237 HG3 -0.06 -0.07 -0.49 -0.04 1.46 0.79 1dg1G1 LYS 237 HD2 -0.04 0.00 -0.08 -0.04 1.69 1.53 1dg1G1 LYS 237 HD3 -0.03 0.03 -0.04 -0.04 1.68 1.60 1dg1G1 LYS 237 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1dg1G1 LYS 237 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.89 1dg1G1 VAL 238 H -0.04 0.46 0.17 -0.55 8.24 8.27 1dg1G1 VAL 238 HA -0.04 0.00 0.29 -0.75 4.13 3.62 1dg1G1 VAL 238 HB -0.02 0.02 0.10 -0.04 2.12 2.18 1dg1G1 VAL 238 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.77 1dg1G1 VAL 238 HG23 -0.02 -0.02 -0.09 -0.04 0.95 0.78 1dg1G1 GLY 239 H -0.03 0.71 0.35 -0.55 8.43 8.92 1dg1G1 GLY 239 HA2 -0.02 -0.03 0.41 -0.51 4.01 3.86 1dg1G1 GLY 239 HA3 -0.02 0.08 0.61 -0.51 4.01 4.17 1dg1G1 GLU 240 H -0.06 0.42 -0.28 -0.55 8.60 8.14 1dg1G1 GLU 240 HA -0.04 0.09 0.74 -0.75 4.29 4.33 1dg1G1 GLU 240 HB2 -0.11 -0.02 0.16 -0.04 2.09 2.07 1dg1G1 GLU 240 HB3 -0.08 0.06 0.12 -0.04 1.99 2.04 1dg1G1 GLU 240 HG2 -0.05 0.01 0.00 -0.04 2.34 2.26 1dg1G1 GLU 240 HG3 -0.07 0.11 -0.03 -0.04 2.34 2.30 1dg1G1 GLU 241 H -0.02 0.14 0.25 -0.55 8.60 8.42 1dg1G1 GLU 241 HA -0.01 0.18 0.97 -0.75 4.29 4.67 1dg1G1 GLU 241 HB2 -0.01 -0.04 0.18 -0.04 2.09 2.19 1dg1G1 GLU 241 HB3 -0.00 0.03 0.06 -0.04 1.99 2.05 1dg1G1 GLU 241 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.26 1dg1G1 GLU 241 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 1dg1G1 VAL 242 H 0.01 0.66 0.43 -0.55 8.24 8.78 1dg1G1 VAL 242 HA 0.05 0.26 0.97 -0.75 4.13 4.66 1dg1G1 VAL 242 HB 0.12 0.02 -0.03 -0.04 2.12 2.19 1dg1G1 VAL 242 HG13 0.01 -0.01 -0.33 -0.04 0.97 0.61 1dg1G1 VAL 242 HG23 0.03 -0.03 -0.21 -0.04 0.95 0.71 1dg1G1 GLU 243 H 0.06 0.73 0.34 -0.55 8.60 9.19 1dg1G1 GLU 243 HA 0.01 0.32 1.19 -0.75 4.29 5.06 1dg1G1 GLU 243 HB2 0.02 -0.00 0.03 -0.04 2.09 2.09 1dg1G1 GLU 243 HB3 -0.00 0.04 -0.08 -0.04 1.99 1.91 1dg1G1 GLU 243 HG2 0.00 0.08 -0.05 -0.04 2.34 2.33 1dg1G1 GLU 243 HG3 0.01 -0.05 -0.11 -0.04 2.34 2.16 1dg1G1 ILE 244 H 0.00 0.60 0.23 -0.55 8.25 8.53 1dg1G1 ILE 244 HA 0.00 0.25 0.85 -0.75 4.18 4.52 1dg1G1 ILE 244 HB -0.01 -0.10 0.21 -0.04 1.89 1.95 1dg1G1 ILE 244 HG12 0.00 -0.01 -0.13 -0.04 1.49 1.31 1dg1G1 ILE 244 HG13 0.02 0.02 -0.18 -0.04 1.21 1.03 1dg1G1 ILE 244 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 1dg1G1 ILE 244 HD13 0.01 -0.04 -0.28 -0.04 0.88 0.52 1dg1G1 VAL 245 H -0.02 0.62 0.23 -0.55 8.24 8.52 1dg1G1 VAL 245 HA -0.04 0.11 0.90 -0.75 4.13 4.35 1dg1G1 VAL 245 HB -0.05 -0.03 -0.03 -0.04 2.12 1.96 1dg1G1 VAL 245 HG13 -0.07 0.01 -0.14 -0.04 0.97 0.73 1dg1G1 VAL 245 HG23 -0.02 0.05 -0.16 -0.04 0.95 0.78 1dg1G1 GLY 246 H -0.06 0.14 -0.03 -0.55 8.43 7.93 1dg1G1 GLY 246 HA2 -0.08 -0.03 0.22 -0.51 4.01 3.61 1dg1G1 GLY 246 HA3 -0.07 0.22 0.84 -0.51 4.01 4.50 1dg1G1 ILE 247 H -0.06 0.80 0.16 -0.55 8.25 8.60 1dg1G1 ILE 247 HA -0.06 0.05 0.41 -0.75 4.18 3.82 1dg1G1 ILE 247 HB -0.09 0.01 0.17 -0.04 1.89 1.95 1dg1G1 ILE 247 HG12 -0.06 -0.08 -0.62 -0.04 1.49 0.69 1dg1G1 ILE 247 HG13 -0.07 0.00 -0.20 -0.04 1.21 0.90 1dg1G1 ILE 247 HG23 -0.23 -0.03 -0.14 -0.04 0.93 0.49 1dg1G1 ILE 247 HD13 -0.04 0.04 -0.06 -0.04 0.88 0.78 1dg1G1 LYS 248 H -0.07 0.41 0.17 -0.55 8.42 8.38 1dg1G1 LYS 248 HA -0.06 0.14 0.72 -0.75 4.32 4.36 1dg1G1 LYS 248 HB2 -0.05 0.17 0.17 -0.04 1.87 2.12 1dg1G1 LYS 248 HB3 -0.05 -0.09 0.18 -0.04 1.79 1.80 1dg1G1 LYS 248 HG2 -0.09 -0.02 -0.07 -0.04 1.46 1.24 1dg1G1 LYS 248 HG3 -0.07 0.05 0.07 -0.04 1.46 1.48 1dg1G1 LYS 248 HD2 -0.05 -0.06 0.02 -0.04 1.69 1.57 1dg1G1 LYS 248 HD3 -0.06 -0.01 -0.04 -0.04 1.68 1.53 1dg1G1 LYS 248 HE2 -0.04 0.02 0.02 -0.04 2.99 2.94 1dg1G1 LYS 248 HE3 -0.04 0.02 0.06 -0.04 2.99 3.00 1dg1G1 GLU 249 H -0.04 0.08 0.12 -0.55 8.60 8.22 1dg1G1 GLU 249 HA -0.04 0.06 0.59 -0.75 4.29 4.14 1dg1G1 GLU 249 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.10 1dg1G1 GLU 249 HB3 -0.03 -0.02 0.10 -0.04 1.99 2.00 1dg1G1 GLU 249 HG2 -0.02 0.22 -0.26 -0.04 2.34 2.24 1dg1G1 GLU 249 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.29 1dg1G1 THR 250 H -0.04 0.07 0.16 -0.55 8.28 7.93 1dg1G1 THR 250 HA -0.03 0.27 0.60 -0.75 4.39 4.47 1dg1G1 THR 250 HB -0.03 -0.06 0.15 -0.04 4.32 4.33 1dg1G1 THR 250 HG23 -0.02 0.02 -0.17 -0.04 1.22 1.01 1dg1G1 GLN 251 H -0.02 0.44 0.38 -0.55 8.47 8.72 1dg1G1 GLN 251 HA -0.01 0.18 0.98 -0.75 4.36 4.75 1dg1G1 GLN 251 HB2 -0.01 -0.02 0.13 -0.04 2.15 2.20 1dg1G1 GLN 251 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.04 1dg1G1 GLN 251 HG2 -0.02 -0.01 -0.05 -0.04 2.40 2.29 1dg1G1 GLN 251 HG3 -0.02 0.21 -0.06 -0.04 2.39 2.47 1dg1G1 GLN 251 HE21 -0.01 -0.07 0.01 -0.04 6.97 6.85 1dg1G1 GLN 251 HE22 -0.01 0.00 0.02 -0.04 7.69 7.65 1dg1G1 LYS 252 H -0.01 0.23 0.24 -0.55 8.42 8.33 1dg1G1 LYS 252 HA 0.00 0.33 1.14 -0.75 4.32 5.04 1dg1G1 LYS 252 HB2 -0.00 -0.02 -0.08 -0.04 1.87 1.73 1dg1G1 LYS 252 HB3 -0.00 -0.04 0.12 -0.04 1.79 1.82 1dg1G1 LYS 252 HG2 0.00 0.07 0.05 -0.04 1.46 1.54 1dg1G1 LYS 252 HG3 0.00 0.00 -0.02 -0.04 1.46 1.41 1dg1G1 LYS 252 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1dg1G1 LYS 252 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 1dg1G1 LYS 252 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1dg1G1 LYS 252 HE3 0.00 0.01 -0.04 -0.04 2.99 2.93 1dg1G1 SER 253 H 0.01 0.71 0.42 -0.55 8.46 9.05 1dg1G1 SER 253 HA -0.00 0.13 0.49 -0.75 4.49 4.36 1dg1G1 SER 253 HB2 0.00 0.14 0.31 -0.04 3.95 4.36 1dg1G1 SER 253 HB3 0.00 0.04 0.06 -0.04 3.93 3.99 1dg1G1 THR 254 H -0.00 0.23 0.31 -0.55 8.28 8.27 1dg1G1 THR 254 HA -0.01 0.28 1.17 -0.75 4.39 5.07 1dg1G1 THR 254 HB -0.01 -0.08 0.08 -0.04 4.32 4.27 1dg1G1 THR 254 HG23 -0.02 0.06 -0.25 -0.04 1.22 0.97 1dg1G1 CYS 255 H -0.03 0.77 0.29 -0.55 8.50 8.98 1dg1G1 CYS 255 HA -0.02 0.37 0.74 -0.75 4.58 4.93 1dg1G1 CYS 255 HB2 -0.07 -0.00 0.03 -0.04 2.97 2.89 1dg1G1 CYS 255 HB3 -0.07 0.08 0.21 -0.04 2.97 3.15 1dg1G1 THR 256 H -0.01 0.53 0.18 -0.55 8.28 8.43 1dg1G1 THR 256 HA -0.01 0.13 0.99 -0.75 4.39 4.75 1dg1G1 THR 256 HB -0.01 -0.01 0.15 -0.04 4.32 4.42 1dg1G1 THR 256 HG23 -0.01 0.04 -0.19 -0.04 1.22 1.02 1dg1G1 GLY 257 H -0.02 0.18 -0.06 -0.55 8.43 7.99 1dg1G1 GLY 257 HA2 -0.01 0.10 0.36 -0.51 4.01 3.95 1dg1G1 GLY 257 HA3 -0.00 0.09 0.39 -0.51 4.01 3.97 1dg1G1 VAL 258 H -0.00 0.39 0.01 -0.55 8.24 8.08 1dg1G1 VAL 258 HA 0.01 0.31 0.94 -0.75 4.13 4.64 1dg1G1 VAL 258 HB -0.01 -0.04 -0.20 -0.04 2.12 1.83 1dg1G1 VAL 258 HG13 0.02 0.01 -0.35 -0.04 0.97 0.61 1dg1G1 VAL 258 HG23 -0.03 -0.03 -0.44 -0.04 0.95 0.41 1dg1G1 GLU 259 H 0.01 0.32 0.09 -0.55 8.60 8.48 1dg1G1 GLU 259 HA 0.02 0.15 0.63 -0.75 4.29 4.33 1dg1G1 GLU 259 HB2 0.00 -0.01 -0.01 -0.04 2.09 2.03 1dg1G1 GLU 259 HB3 0.00 -0.04 -0.04 -0.04 1.99 1.87 1dg1G1 GLU 259 HG2 -0.00 -0.17 -0.16 -0.04 2.34 1.97 1dg1G1 GLU 259 HG3 -0.00 0.10 -0.24 -0.04 2.34 2.16 1dg1G1 MET 260 H 0.04 0.41 -0.04 -0.55 8.47 8.33 1dg1G1 MET 260 HA 0.06 0.05 0.50 -0.75 4.52 4.38 1dg1G1 MET 260 HB2 0.05 0.08 -0.16 -0.04 2.15 2.07 1dg1G1 MET 260 HB3 0.05 0.01 0.11 -0.04 2.03 2.16 1dg1G1 MET 260 HG2 0.08 -0.04 -0.05 -0.04 2.63 2.58 1dg1G1 MET 260 HG3 0.06 0.22 0.14 -0.04 2.56 2.94 1dg1G1 MET 260 HE3 0.04 0.03 -0.04 -0.04 2.10 2.09 1dg1G1 PHE 261 H 0.06 0.12 -0.01 -0.55 8.34 7.96 1dg1G1 PHE 261 HA -0.02 0.00 0.35 -0.75 4.62 4.19 1dg1G1 PHE 261 HB2 -0.01 0.02 -0.02 -0.04 3.15 3.10 1dg1G1 PHE 261 HB3 -0.01 0.15 0.31 -0.04 3.06 3.47 1dg1G1 PHE 261 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.16 1dg1G1 PHE 261 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.30 1dg1G1 PHE 261 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.25 1dg1G1 ARG 262 H -0.06 0.05 -0.06 -0.55 8.46 7.85 1dg1G1 ARG 262 HA -0.01 -0.02 0.29 -0.75 4.34 3.84 1dg1G1 ARG 262 HB2 0.22 0.26 -0.09 -0.04 1.90 2.24 1dg1G1 ARG 262 HB3 0.06 -0.01 0.02 -0.04 1.80 1.84 1dg1G1 ARG 262 HG2 -0.05 -0.00 -0.02 -0.04 1.67 1.55 1dg1G1 ARG 262 HG3 -0.19 -0.12 -0.19 -0.04 1.67 1.13 1dg1G1 ARG 262 HD2 -0.03 -0.02 -0.06 -0.04 3.22 3.08 1dg1G1 ARG 262 HD3 0.31 0.05 -0.11 -0.04 3.22 3.44 1dg1G1 LYS 263 H 0.11 0.61 -0.66 -0.55 8.42 7.93 1dg1G1 LYS 263 HA 0.04 0.05 0.56 -0.75 4.32 4.20 1dg1G1 LYS 263 HB2 0.05 0.11 0.10 -0.04 1.87 2.09 1dg1G1 LYS 263 HB3 0.03 0.00 -0.04 -0.04 1.79 1.74 1dg1G1 LYS 263 HG2 0.03 -0.05 0.04 -0.04 1.46 1.44 1dg1G1 LYS 263 HG3 0.07 0.14 0.13 -0.04 1.46 1.75 1dg1G1 LYS 263 HD2 0.02 0.06 0.07 -0.04 1.69 1.81 1dg1G1 LYS 263 HD3 0.01 -0.04 0.02 -0.04 1.68 1.64 1dg1G1 LYS 263 HE2 -0.00 -0.04 0.03 -0.04 2.99 2.94 1dg1G1 LYS 263 HE3 -0.02 0.02 0.06 -0.04 2.99 3.01 1dg1G1 LEU 264 H 0.02 0.17 0.18 -0.55 8.37 8.19 1dg1G1 LEU 264 HA 0.01 0.02 0.71 -0.75 4.35 4.34 1dg1G1 LEU 264 HB2 0.01 0.01 0.03 -0.04 1.64 1.64 1dg1G1 LEU 264 HB3 0.01 -0.00 0.14 -0.04 1.64 1.74 1dg1G1 LEU 264 HG 0.00 0.10 -0.14 -0.04 1.64 1.56 1dg1G1 LEU 264 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 1dg1G1 LEU 264 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 1dg1G1 LEU 265 H 0.01 0.47 0.19 -0.55 8.37 8.50 1dg1G1 LEU 265 HA 0.00 0.17 0.91 -0.75 4.35 4.68 1dg1G1 LEU 265 HB2 0.01 0.17 0.11 -0.04 1.64 1.88 1dg1G1 LEU 265 HB3 0.01 -0.14 0.22 -0.04 1.64 1.69 1dg1G1 LEU 265 HG 0.02 0.03 -0.14 -0.04 1.64 1.50 1dg1G1 LEU 265 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1dg1G1 LEU 265 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 1dg1G1 ASP 266 H -0.00 0.16 0.20 -0.55 8.40 8.21 1dg1G1 ASP 266 HA -0.01 0.17 0.96 -0.75 4.63 4.99 1dg1G1 ASP 266 HB2 -0.01 0.02 0.10 -0.04 2.71 2.78 1dg1G1 ASP 266 HB3 -0.01 0.00 0.18 -0.04 2.70 2.82 1dg1G1 GLU 267 H -0.01 0.18 0.10 -0.55 8.60 8.32 1dg1G1 GLU 267 HA -0.04 0.16 0.60 -0.75 4.29 4.25 1dg1G1 GLU 267 HB2 -0.03 0.16 0.18 -0.04 2.09 2.36 1dg1G1 GLU 267 HB3 -0.02 0.04 -0.05 -0.04 1.99 1.91 1dg1G1 GLU 267 HG2 -0.01 -0.13 -0.08 -0.04 2.34 2.08 1dg1G1 GLU 267 HG3 -0.00 -0.00 -0.20 -0.04 2.34 2.09 1dg1G1 GLY 268 H -0.03 0.67 0.33 -0.55 8.43 8.85 1dg1G1 GLY 268 HA2 0.03 0.13 0.69 -0.51 4.01 4.35 1dg1G1 GLY 268 HA3 0.05 -0.00 0.28 -0.51 4.01 3.83 1dg1G1 ARG 269 H 0.05 0.17 0.11 -0.55 8.46 8.24 1dg1G1 ARG 269 HA 0.10 0.33 1.13 -0.75 4.34 5.14 1dg1G1 ARG 269 HB2 0.04 0.05 0.07 -0.04 1.90 2.02 1dg1G1 ARG 269 HB3 0.04 -0.00 -0.06 -0.04 1.80 1.73 1dg1G1 ARG 269 HG2 0.03 -0.13 -0.06 -0.04 1.67 1.47 1dg1G1 ARG 269 HG3 0.03 0.09 -0.10 -0.04 1.67 1.65 1dg1G1 ARG 269 HD2 0.01 -0.03 -0.12 -0.04 3.22 3.05 1dg1G1 ARG 269 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 1dg1G1 ALA 270 H 0.07 0.44 0.10 -0.55 8.40 8.47 1dg1G1 ALA 270 HA 0.05 0.11 0.07 -0.75 4.34 3.81 1dg1G1 ALA 270 HB3 0.03 -0.01 -0.07 -0.04 1.41 1.33 1dg1G1 GLY 271 H 0.03 0.72 0.24 -0.55 8.43 8.87 1dg1G1 GLY 271 HA2 0.02 0.01 0.35 -0.51 4.01 3.88 1dg1G1 GLY 271 HA3 0.02 0.12 0.81 -0.51 4.01 4.45 1dg1G1 GLU 272 H 0.04 0.59 0.07 -0.55 8.60 8.75 1dg1G1 GLU 272 HA 0.03 0.16 0.75 -0.75 4.29 4.48 1dg1G1 GLU 272 HB2 0.05 -0.08 0.08 -0.04 2.09 2.10 1dg1G1 GLU 272 HB3 0.04 0.02 0.01 -0.04 1.99 2.02 1dg1G1 GLU 272 HG2 0.03 0.03 -0.07 -0.04 2.34 2.28 1dg1G1 GLU 272 HG3 0.03 0.13 -0.08 -0.04 2.34 2.39 1dg1G1 ASN 273 H 0.04 0.19 0.19 -0.55 8.53 8.40 1dg1G1 ASN 273 HA 0.05 0.20 0.85 -0.75 4.76 5.10 1dg1G1 ASN 273 HB2 0.05 -0.04 0.22 -0.04 2.88 3.07 1dg1G1 ASN 273 HB3 0.05 -0.01 0.01 -0.04 2.79 2.80 1dg1G1 ASN 273 HD21 0.04 0.03 -0.04 -0.04 7.03 7.02 1dg1G1 ASN 273 HD22 0.05 -0.03 -0.08 -0.04 7.74 7.63 1dg1G1 VAL 274 H 0.06 0.58 0.29 -0.55 8.24 8.63 1dg1G1 VAL 274 HA 0.06 0.22 1.04 -0.75 4.13 4.69 1dg1G1 VAL 274 HB 0.06 -0.06 0.04 -0.04 2.12 2.12 1dg1G1 VAL 274 HG13 0.05 -0.02 -0.26 -0.04 0.97 0.70 1dg1G1 VAL 274 HG23 0.10 0.00 -0.15 -0.04 0.95 0.86 1dg1G1 GLY 275 H 0.05 0.55 0.11 -0.55 8.43 8.59 1dg1G1 GLY 275 HA2 0.06 0.23 0.70 -0.51 4.01 4.50 1dg1G1 GLY 275 HA3 0.04 -0.10 0.23 -0.51 4.01 3.67 1dg1G1 VAL 276 H 0.07 0.63 0.14 -0.55 8.24 8.53 1dg1G1 VAL 276 HA 0.03 0.21 1.00 -0.75 4.13 4.62 1dg1G1 VAL 276 HB 0.08 0.01 0.11 -0.04 2.12 2.28 1dg1G1 VAL 276 HG13 0.03 0.01 -0.19 -0.04 0.97 0.77 1dg1G1 VAL 276 HG23 0.13 0.00 -0.16 -0.04 0.95 0.88 1dg1G1 LEU 277 H 0.01 0.78 0.28 -0.55 8.37 8.89 1dg1G1 LEU 277 HA 0.02 0.19 0.65 -0.75 4.35 4.45 1dg1G1 LEU 277 HB2 0.00 -0.03 0.07 -0.04 1.64 1.64 1dg1G1 LEU 277 HB3 0.01 0.04 -0.20 -0.04 1.64 1.45 1dg1G1 LEU 277 HG 0.00 0.03 -0.20 -0.04 1.64 1.44 1dg1G1 LEU 277 HD13 0.01 0.02 -0.30 -0.04 0.93 0.61 1dg1G1 LEU 277 HD23 0.01 -0.03 -0.28 -0.04 0.89 0.55 1dg1G1 LEU 278 H 0.02 0.70 0.31 -0.55 8.37 8.85 1dg1G1 LEU 278 HA 0.01 0.27 0.97 -0.75 4.35 4.84 1dg1G1 LEU 278 HB2 0.02 0.01 -0.01 -0.04 1.64 1.61 1dg1G1 LEU 278 HB3 0.01 -0.04 -0.09 -0.04 1.64 1.48 1dg1G1 LEU 278 HG 0.03 0.09 -0.28 -0.04 1.64 1.43 1dg1G1 LEU 278 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.71 1dg1G1 LEU 278 HD23 0.03 0.01 -0.32 -0.04 0.89 0.57 1dg1G1 ARG 279 H 0.00 0.47 0.34 -0.55 8.46 8.72 1dg1G1 ARG 279 HA 0.00 0.14 0.91 -0.75 4.34 4.64 1dg1G1 ARG 279 HB2 -0.00 0.04 0.06 -0.04 1.90 1.96 1dg1G1 ARG 279 HB3 -0.00 -0.07 0.26 -0.04 1.80 1.95 1dg1G1 ARG 279 HG2 -0.00 -0.01 -0.19 -0.04 1.67 1.42 1dg1G1 ARG 279 HG3 -0.00 0.00 0.06 -0.04 1.67 1.69 1dg1G1 ARG 279 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.17 1dg1G1 ARG 279 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1dg1G1 GLY 280 H 0.00 0.19 0.11 -0.55 8.43 8.18 1dg1G1 GLY 280 HA2 -0.00 0.01 0.37 -0.51 4.01 3.88 1dg1G1 GLY 280 HA3 -0.00 0.22 0.79 -0.51 4.01 4.51 1dg1G1 ILE 281 H 0.00 0.17 -0.26 -0.55 8.25 7.61 1dg1G1 ILE 281 HA -0.00 0.06 0.52 -0.75 4.18 4.01 1dg1G1 ILE 281 HB 0.00 -0.03 -0.08 -0.04 1.89 1.74 1dg1G1 ILE 281 HG12 -0.00 0.02 -0.04 -0.04 1.49 1.43 1dg1G1 ILE 281 HG13 -0.00 0.01 -0.05 -0.04 1.21 1.14 1dg1G1 ILE 281 HG23 -0.01 0.03 -0.24 -0.04 0.93 0.67 1dg1G1 ILE 281 HD13 -0.00 0.01 -0.16 -0.04 0.88 0.69 1dg1G1 LYS 282 H -0.01 0.13 0.15 -0.55 8.42 8.15 1dg1G1 LYS 282 HA 0.00 0.13 0.62 -0.75 4.32 4.32 1dg1G1 LYS 282 HB2 -0.01 -0.00 0.00 -0.04 1.87 1.82 1dg1G1 LYS 282 HB3 -0.00 -0.09 0.04 -0.04 1.79 1.70 1dg1G1 LYS 282 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.43 1dg1G1 LYS 282 HG3 -0.00 0.10 0.03 -0.04 1.46 1.54 1dg1G1 LYS 282 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 1dg1G1 LYS 282 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 1dg1G1 LYS 282 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1dg1G1 LYS 282 HE3 -0.00 0.06 0.01 -0.04 2.99 3.01 1dg1G1 ARG 283 H 0.00 0.14 0.09 -0.55 8.46 8.14 1dg1G1 ARG 283 HA -0.01 0.12 0.22 -0.75 4.34 3.91 1dg1G1 ARG 283 HB2 0.00 -0.01 -0.03 -0.04 1.90 1.82 1dg1G1 ARG 283 HB3 -0.01 -0.06 0.08 -0.04 1.80 1.77 1dg1G1 ARG 283 HG2 -0.05 0.06 -0.24 -0.04 1.67 1.40 1dg1G1 ARG 283 HG3 -0.06 0.02 -0.22 -0.04 1.67 1.37 1dg1G1 ARG 283 HD2 -0.00 -0.11 -0.10 -0.04 3.22 2.96 1dg1G1 ARG 283 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.09 1dg1G1 GLU 284 H -0.01 0.02 -0.21 -0.55 8.60 7.86 1dg1G1 GLU 284 HA -0.03 0.11 0.20 -0.75 4.29 3.82 1dg1G1 GLU 284 HB2 -0.01 -0.00 -0.08 -0.04 2.09 1.95 1dg1G1 GLU 284 HB3 -0.02 0.05 0.09 -0.04 1.99 2.07 1dg1G1 GLU 284 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 1dg1G1 GLU 284 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 1dg1G1 GLU 285 H -0.02 0.56 -0.71 -0.55 8.60 7.88 1dg1G1 GLU 285 HA -0.02 0.14 0.72 -0.75 4.29 4.37 1dg1G1 GLU 285 HB2 -0.01 0.09 0.04 -0.04 2.09 2.17 1dg1G1 GLU 285 HB3 -0.02 -0.00 0.11 -0.04 1.99 2.04 1dg1G1 GLU 285 HG2 -0.01 0.06 -0.06 -0.04 2.34 2.29 1dg1G1 GLU 285 HG3 -0.01 -0.13 -0.11 -0.04 2.34 2.05 1dg1G1 ILE 286 H -0.03 0.56 -0.04 -0.55 8.25 8.20 1dg1G1 ILE 286 HA -0.03 0.14 0.81 -0.75 4.18 4.35 1dg1G1 ILE 286 HB -0.04 0.02 -0.00 -0.04 1.89 1.83 1dg1G1 ILE 286 HG12 -0.02 0.05 -0.15 -0.04 1.49 1.33 1dg1G1 ILE 286 HG13 -0.01 -0.04 -0.16 -0.04 1.21 0.95 1dg1G1 ILE 286 HG23 -0.03 0.00 -0.21 -0.04 0.93 0.66 1dg1G1 ILE 286 HD13 -0.01 0.02 -0.29 -0.04 0.88 0.56 1dg1G1 GLU 287 H -0.04 0.19 0.10 -0.55 8.60 8.31 1dg1G1 GLU 287 HA -0.04 0.16 0.86 -0.75 4.29 4.52 1dg1G1 GLU 287 HB2 -0.05 0.02 -0.05 -0.04 2.09 1.96 1dg1G1 GLU 287 HB3 -0.06 0.07 -0.05 -0.04 1.99 1.92 1dg1G1 GLU 287 HG2 -0.05 0.02 -0.38 -0.04 2.34 1.89 1dg1G1 GLU 287 HG3 -0.07 -0.02 -0.10 -0.04 2.34 2.12 1dg1G1 ARG 288 H -0.03 0.11 0.11 -0.55 8.46 8.10 1dg1G1 ARG 288 HA -0.02 0.12 0.43 -0.75 4.34 4.11 1dg1G1 ARG 288 HB2 -0.01 -0.04 0.14 -0.04 1.90 1.96 1dg1G1 ARG 288 HB3 -0.00 0.04 -0.02 -0.04 1.80 1.77 1dg1G1 ARG 288 HG2 -0.01 0.11 0.03 -0.04 1.67 1.76 1dg1G1 ARG 288 HG3 -0.03 -0.04 0.01 -0.04 1.67 1.58 1dg1G1 ARG 288 HD2 -0.01 0.00 0.03 -0.04 3.22 3.20 1dg1G1 ARG 288 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.18 1dg1G1 GLY 289 H -0.03 0.26 0.16 -0.55 8.43 8.28 1dg1G1 GLY 289 HA2 -0.03 -0.02 0.35 -0.51 4.01 3.79 1dg1G1 GLY 289 HA3 -0.02 0.17 0.74 -0.51 4.01 4.38 1dg1G1 GLN 290 H -0.03 0.32 -0.18 -0.55 8.47 8.02 1dg1G1 GLN 290 HA -0.05 0.23 0.70 -0.75 4.36 4.49 1dg1G1 GLN 290 HB2 -0.03 -0.01 0.05 -0.04 2.15 2.11 1dg1G1 GLN 290 HB3 -0.03 -0.01 -0.07 -0.04 2.02 1.86 1dg1G1 GLN 290 HG2 -0.05 0.08 -0.30 -0.04 2.40 2.10 1dg1G1 GLN 290 HG3 -0.04 0.01 -0.23 -0.04 2.39 2.08 1dg1G1 GLN 290 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.84 1dg1G1 GLN 290 HE22 -0.05 0.45 -0.11 -0.04 7.69 7.94 1dg1G1 VAL 291 H -0.04 0.52 0.37 -0.55 8.24 8.53 1dg1G1 VAL 291 HA -0.05 0.10 1.09 -0.75 4.13 4.52 1dg1G1 VAL 291 HB -0.08 0.00 -0.10 -0.04 2.12 1.90 1dg1G1 VAL 291 HG13 -0.05 0.02 -0.13 -0.04 0.97 0.77 1dg1G1 VAL 291 HG23 -0.05 0.01 -0.12 -0.04 0.95 0.74 1dg1G1 LEU 292 H -0.05 0.74 0.31 -0.55 8.37 8.82 1dg1G1 LEU 292 HA 0.04 0.18 0.74 -0.75 4.35 4.56 1dg1G1 LEU 292 HB2 0.05 0.10 0.12 -0.04 1.64 1.87 1dg1G1 LEU 292 HB3 0.22 -0.07 -0.05 -0.04 1.64 1.70 1dg1G1 LEU 292 HG 0.17 -0.02 -0.13 -0.04 1.64 1.62 1dg1G1 LEU 292 HD13 0.05 0.01 -0.16 -0.04 0.93 0.79 1dg1G1 LEU 292 HD23 0.16 -0.01 -0.14 -0.04 0.89 0.87 1dg1G1 ALA 293 H 0.07 0.57 0.31 -0.55 8.40 8.81 1dg1G1 ALA 293 HA 0.03 0.19 0.59 -0.75 4.34 4.40 1dg1G1 ALA 293 HB3 -0.01 0.01 -0.11 -0.04 1.41 1.26 1dg1G1 LYS 294 H 0.13 0.46 0.11 -0.55 8.42 8.57 1dg1G1 LYS 294 HA 0.11 0.13 0.54 -0.75 4.32 4.35 1dg1G1 LYS 294 HB2 0.15 -0.10 0.18 -0.04 1.87 2.06 1dg1G1 LYS 294 HB3 0.08 0.02 0.13 -0.04 1.79 1.98 1dg1G1 LYS 294 HG2 0.04 0.15 -0.13 -0.04 1.46 1.47 1dg1G1 LYS 294 HG3 0.04 -0.00 0.11 -0.04 1.46 1.57 1dg1G1 LYS 294 HD2 0.06 -0.08 0.09 -0.04 1.69 1.71 1dg1G1 LYS 294 HD3 0.05 0.02 0.03 -0.04 1.68 1.73 1dg1G1 LYS 294 HE2 0.02 0.06 -0.01 -0.04 2.99 3.02 1dg1G1 LYS 294 HE3 0.02 -0.03 0.04 -0.04 2.99 2.97 1dg1G1 PRO 295 HA 0.02 -0.08 0.37 -0.51 4.44 4.23 1dg1G1 PRO 295 HB2 0.01 0.03 0.07 -0.04 2.28 2.35 1dg1G1 PRO 295 HB3 0.01 0.00 0.03 -0.04 2.02 2.02 1dg1G1 PRO 295 HG2 0.01 0.01 -0.05 -0.04 2.03 1.96 1dg1G1 PRO 295 HG3 0.02 -0.02 -0.13 -0.04 2.03 1.85 1dg1G1 PRO 295 HD2 0.03 0.09 0.24 -0.04 3.68 3.99 1dg1G1 PRO 295 HD3 0.04 0.23 0.39 -0.04 3.65 4.27 1dg1G1 GLY 296 H 0.00 0.08 0.14 -0.55 8.43 8.11 1dg1G1 GLY 296 HA2 -0.00 -0.01 0.29 -0.51 4.01 3.78 1dg1G1 GLY 296 HA3 0.00 0.05 0.33 -0.51 4.01 3.89 1dg1G1 THR 297 H 0.01 0.22 -0.08 -0.55 8.28 7.89 1dg1G1 THR 297 HA 0.01 0.24 1.03 -0.75 4.39 4.92 1dg1G1 THR 297 HB 0.02 -0.01 0.09 -0.04 4.32 4.37 1dg1G1 THR 297 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 1dg1G1 ILE 298 H -0.00 0.07 0.02 -0.55 8.25 7.79 1dg1G1 ILE 298 HA 0.01 0.19 0.77 -0.75 4.18 4.39 1dg1G1 ILE 298 HB -0.01 0.06 -0.35 -0.04 1.89 1.55 1dg1G1 ILE 298 HG12 -0.03 -0.07 -0.26 -0.04 1.49 1.09 1dg1G1 ILE 298 HG13 0.00 0.09 -0.09 -0.04 1.21 1.17 1dg1G1 ILE 298 HG23 -0.03 -0.03 -0.18 -0.04 0.93 0.65 1dg1G1 ILE 298 HD13 -0.03 0.00 -0.25 -0.04 0.88 0.56 1dg1G1 LYS 299 H 0.00 0.28 0.13 -0.55 8.42 8.28 1dg1G1 LYS 299 HA -0.10 0.16 0.92 -0.75 4.32 4.54 1dg1G1 LYS 299 HB2 -0.08 0.02 0.02 -0.04 1.87 1.79 1dg1G1 LYS 299 HB3 -0.25 0.10 0.02 -0.04 1.79 1.62 1dg1G1 LYS 299 HG2 -0.05 -0.01 -0.08 -0.04 1.46 1.28 1dg1G1 LYS 299 HG3 -0.01 -0.04 -0.29 -0.04 1.46 1.08 1dg1G1 LYS 299 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.57 1dg1G1 LYS 299 HD3 0.04 0.02 -0.05 -0.04 1.68 1.64 1dg1G1 LYS 299 HE2 -0.14 0.09 -0.02 -0.04 2.99 2.89 1dg1G1 LYS 299 HE3 -0.05 -0.03 -0.00 -0.04 2.99 2.86 1dg1G1 PRO 300 HA -0.19 0.15 0.17 -0.51 4.44 4.07 1dg1G1 PRO 300 HB2 -0.13 0.05 -0.19 -0.04 2.28 1.97 1dg1G1 PRO 300 HB3 -0.12 -0.10 -0.12 -0.04 2.02 1.65 1dg1G1 PRO 300 HG2 -0.17 0.04 0.04 -0.04 2.03 1.90 1dg1G1 PRO 300 HG3 -0.11 0.06 0.02 -0.04 2.03 1.96 1dg1G1 PRO 300 HD2 -0.18 0.09 0.20 -0.04 3.68 3.76 1dg1G1 PRO 300 HD3 -0.12 0.11 0.16 -0.04 3.65 3.76 1dg1G1 HIS 301 H -0.11 0.52 0.24 -0.55 8.41 8.51 1dg1G1 HIS 301 HA -0.04 0.05 0.72 -0.75 4.63 4.61 1dg1G1 HIS 301 HB2 -0.10 0.03 -0.02 -0.04 3.26 3.13 1dg1G1 HIS 301 HB3 -0.03 0.24 0.08 -0.04 3.20 3.45 1dg1G1 HIS 301 HD2 -0.02 -0.26 0.00 -0.04 6.97 6.65 1dg1G1 HIS 301 HE1 -0.04 -0.02 -0.02 -0.04 7.75 7.63 1dg1G1 THR 302 H 0.11 0.18 0.24 -0.55 8.28 8.25 1dg1G1 THR 302 HA 0.00 0.20 0.90 -0.75 4.39 4.75 1dg1G1 THR 302 HB -0.02 0.05 0.03 -0.04 4.32 4.34 1dg1G1 THR 302 HG23 -0.01 0.01 -0.32 -0.04 1.22 0.86 1dg1G1 LYS 303 H 0.07 0.32 0.29 -0.55 8.42 8.54 1dg1G1 LYS 303 HA -0.09 0.52 1.25 -0.75 4.32 5.25 1dg1G1 LYS 303 HB2 -0.03 -0.01 0.01 -0.04 1.87 1.80 1dg1G1 LYS 303 HB3 0.00 -0.18 0.15 -0.04 1.79 1.72 1dg1G1 LYS 303 HG2 -0.05 -0.03 -0.17 -0.04 1.46 1.17 1dg1G1 LYS 303 HG3 -0.10 0.16 -0.00 -0.04 1.46 1.48 1dg1G1 LYS 303 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.55 1dg1G1 LYS 303 HD3 -0.02 -0.03 -0.10 -0.04 1.68 1.48 1dg1G1 LYS 303 HE2 -0.04 -0.01 -0.10 -0.04 2.99 2.81 1dg1G1 LYS 303 HE3 -0.05 0.04 -0.12 -0.04 2.99 2.82 1dg1G1 PHE 304 H -0.32 0.62 0.41 -0.55 8.34 8.50 1dg1G1 PHE 304 HA -0.06 0.05 0.95 -0.75 4.62 4.81 1dg1G1 PHE 304 HB2 -0.02 0.09 -0.04 -0.04 3.15 3.13 1dg1G1 PHE 304 HB3 -0.09 0.02 -0.27 -0.04 3.06 2.69 1dg1G1 PHE 304 HD2 -0.05 -0.01 -0.45 -0.04 7.28 6.73 1dg1G1 PHE 304 HE2 -0.27 0.02 -0.24 -0.04 7.38 6.84 1dg1G1 PHE 304 HZ -0.55 -0.00 -0.22 -0.04 7.32 6.51 1dg1G1 GLU 305 H 0.15 0.88 0.41 -0.55 8.60 9.49 1dg1G1 GLU 305 HA 0.03 0.08 0.91 -0.75 4.29 4.55 1dg1G1 GLU 305 HB2 0.04 -0.00 0.08 -0.04 2.09 2.18 1dg1G1 GLU 305 HB3 0.08 -0.02 0.24 -0.04 1.99 2.25 1dg1G1 GLU 305 HG2 0.09 0.06 -0.20 -0.04 2.34 2.25 1dg1G1 GLU 305 HG3 0.05 -0.03 -0.01 -0.04 2.34 2.32 1dg1G1 SER 306 H 0.13 0.42 0.21 -0.55 8.46 8.66 1dg1G1 SER 306 HA 0.26 0.06 1.11 -0.75 4.49 5.16 1dg1G1 SER 306 HB2 0.56 0.17 0.02 -0.04 3.95 4.66 1dg1G1 SER 306 HB3 0.71 -0.07 -0.26 -0.04 3.93 4.27 1dg1G1 GLU 307 H 0.20 0.58 0.34 -0.55 8.60 9.17 1dg1G1 GLU 307 HA 0.13 0.10 0.91 -0.75 4.29 4.67 1dg1G1 GLU 307 HB2 0.09 0.08 0.17 -0.04 2.09 2.39 1dg1G1 GLU 307 HB3 0.08 -0.00 0.02 -0.04 1.99 2.05 1dg1G1 GLU 307 HG2 0.10 -0.05 -0.24 -0.04 2.34 2.11 1dg1G1 GLU 307 HG3 0.08 0.05 -0.06 -0.04 2.34 2.37 1dg1G1 VAL 308 H 0.13 0.70 0.35 -0.55 8.24 8.87 1dg1G1 VAL 308 HA 0.07 0.32 1.14 -0.75 4.13 4.91 1dg1G1 VAL 308 HB 0.16 -0.03 -0.05 -0.04 2.12 2.16 1dg1G1 VAL 308 HG13 0.13 -0.00 -0.27 -0.04 0.97 0.78 1dg1G1 VAL 308 HG23 0.33 -0.01 -0.34 -0.04 0.95 0.89 1dg1G1 TYR 309 H 0.10 0.71 0.31 -0.55 8.29 8.86 1dg1G1 TYR 309 HA 0.01 0.11 0.98 -0.75 4.56 4.91 1dg1G1 TYR 309 HB2 -0.01 -0.03 -0.06 -0.04 3.06 2.92 1dg1G1 TYR 309 HB3 -0.03 0.09 0.15 -0.04 2.98 3.15 1dg1G1 TYR 309 HD2 -0.02 -0.03 -0.18 -0.04 7.15 6.87 1dg1G1 TYR 309 HE2 -0.03 0.02 -0.16 -0.04 6.85 6.64 1dg1G1 ILE 310 H -0.34 0.89 0.31 -0.55 8.25 8.56 1dg1G1 ILE 310 HA -0.18 0.09 0.86 -0.75 4.18 4.20 1dg1G1 ILE 310 HB -0.24 -0.10 0.28 -0.04 1.89 1.79 1dg1G1 ILE 310 HG12 -0.07 0.09 -0.04 -0.04 1.49 1.43 1dg1G1 ILE 310 HG13 -0.08 -0.03 -0.11 -0.04 1.21 0.95 1dg1G1 ILE 310 HG23 -0.08 0.06 0.02 -0.04 0.93 0.90 1dg1G1 ILE 310 HD13 0.19 -0.02 -0.17 -0.04 0.88 0.84 1dg1G1 LEU 311 H -0.21 0.36 0.12 -0.55 8.37 8.10 1dg1G1 LEU 311 HA -0.22 0.06 0.35 -0.75 4.35 3.78 1dg1G1 LEU 311 HB2 -0.09 -0.05 -0.04 -0.04 1.64 1.42 1dg1G1 LEU 311 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.56 1dg1G1 LEU 311 HG -0.04 -0.07 -0.40 -0.04 1.64 1.10 1dg1G1 LEU 311 HD13 0.01 0.04 -0.14 -0.04 0.93 0.80 1dg1G1 LEU 311 HD23 0.10 -0.00 -0.15 -0.04 0.89 0.79 1dg1G1 SER 312 H -0.02 0.13 0.12 -0.55 8.46 8.14 1dg1G1 SER 312 HA -0.11 0.26 0.72 -0.75 4.49 4.61 1dg1G1 SER 312 HB2 -0.03 -0.03 0.04 -0.04 3.95 3.88 1dg1G1 SER 312 HB3 -0.01 0.12 -0.06 -0.04 3.93 3.94 1dg1G1 LYS 313 H -0.10 0.22 0.05 -0.55 8.42 8.04 1dg1G1 LYS 313 HA -0.44 0.22 0.04 -0.75 4.32 3.39 1dg1G1 LYS 313 HB2 -0.00 -0.08 0.07 -0.04 1.87 1.82 1dg1G1 LYS 313 HB3 0.11 0.04 -0.00 -0.04 1.79 1.90 1dg1G1 LYS 313 HG2 -0.12 0.08 0.12 -0.04 1.46 1.51 1dg1G1 LYS 313 HG3 -0.08 -0.05 0.13 -0.04 1.46 1.42 1dg1G1 LYS 313 HD2 0.02 -0.06 0.04 -0.04 1.69 1.65 1dg1G1 LYS 313 HD3 0.08 0.01 0.06 -0.04 1.68 1.79 1dg1G1 LYS 313 HE2 0.00 0.18 0.05 -0.04 2.99 3.19 1dg1G1 LYS 313 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.92 1dg1G1 ASP 314 H -0.02 0.06 -0.17 -0.55 8.40 7.72 1dg1G1 ASP 314 HA 0.02 0.13 0.42 -0.75 4.63 4.45 1dg1G1 ASP 314 HB2 0.00 -0.02 -0.01 -0.04 2.71 2.65 1dg1G1 ASP 314 HB3 0.01 0.06 0.04 -0.04 2.70 2.77 1dg1G1 GLU 315 H -0.02 0.07 -0.42 -0.55 8.60 7.67 1dg1G1 GLU 315 HA 0.01 0.20 0.57 -0.75 4.29 4.32 1dg1G1 GLU 315 HB2 0.01 -0.24 0.12 -0.04 2.09 1.94 1dg1G1 GLU 315 HB3 0.03 0.08 0.04 -0.04 1.99 2.10 1dg1G1 GLU 315 HG2 0.03 0.23 0.11 -0.04 2.34 2.67 1dg1G1 GLU 315 HG3 0.03 -0.07 -0.02 -0.04 2.34 2.23 1dg1G1 GLY 316 H -0.02 0.29 -0.66 -0.55 8.43 7.49 1dg1G1 GLY 316 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 1dg1G1 GLY 316 HA3 0.00 0.05 0.45 -0.51 4.01 4.00 1dg1G1 GLY 317 H -0.12 0.33 -0.32 -0.55 8.43 7.77 1dg1G1 GLY 317 HA2 -0.07 0.26 0.60 -0.51 4.01 4.29 1dg1G1 GLY 317 HA3 -0.12 -0.11 0.09 -0.51 4.01 3.36 1dg1G1 ARG 318 H -0.13 0.15 0.01 -0.55 8.46 7.94 1dg1G1 ARG 318 HA -0.08 0.06 0.41 -0.75 4.34 3.99 1dg1G1 ARG 318 HB2 -0.07 0.01 0.11 -0.04 1.90 1.91 1dg1G1 ARG 318 HB3 -0.05 0.12 0.03 -0.04 1.80 1.86 1dg1G1 ARG 318 HG2 0.00 -0.02 0.02 -0.04 1.67 1.64 1dg1G1 ARG 318 HG3 -0.01 -0.02 -0.00 -0.04 1.67 1.59 1dg1G1 ARG 318 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.07 1dg1G1 ARG 318 HD3 0.07 -0.00 -0.02 -0.04 3.22 3.23 1dg1G1 HIS 319 H 0.10 0.16 0.19 -0.55 8.41 8.32 1dg1G1 HIS 319 HA -0.03 0.08 0.71 -0.75 4.63 4.64 1dg1G1 HIS 319 HB2 -0.01 0.01 0.07 -0.04 3.26 3.29 1dg1G1 HIS 319 HB3 -0.01 -0.03 0.15 -0.04 3.20 3.27 1dg1G1 HIS 319 HD2 -0.01 -0.09 -0.02 -0.04 6.97 6.80 1dg1G1 HIS 319 HE1 -0.01 0.04 -0.06 -0.04 7.75 7.68 1dg1G1 THR 320 H -0.00 0.10 -0.07 -0.55 8.28 7.76 1dg1G1 THR 320 HA -0.01 0.20 0.91 -0.75 4.39 4.73 1dg1G1 THR 320 HB 0.02 0.11 0.03 -0.04 4.32 4.43 1dg1G1 THR 320 HG23 0.05 -0.03 -0.19 -0.04 1.22 1.02 1dg1G1 PRO 321 HA -0.31 0.19 0.62 -0.51 4.44 4.43 1dg1G1 PRO 321 HB2 -0.55 0.00 -0.08 -0.04 2.28 1.62 1dg1G1 PRO 321 HB3 -0.27 -0.06 0.03 -0.04 2.02 1.68 1dg1G1 PRO 321 HG2 -0.22 0.02 0.01 -0.04 2.03 1.81 1dg1G1 PRO 321 HG3 -0.11 0.01 0.03 -0.04 2.03 1.92 1dg1G1 PRO 321 HD2 -0.03 0.08 0.24 -0.04 3.68 3.92 1dg1G1 PRO 321 HD3 -0.08 0.13 0.14 -0.04 3.65 3.80 1dg1G1 PHE 322 H -0.75 0.44 0.33 -0.55 8.34 7.79 1dg1G1 PHE 322 HA -0.44 0.20 0.90 -0.75 4.62 4.52 1dg1G1 PHE 322 HB2 -0.59 0.01 0.10 -0.04 3.15 2.63 1dg1G1 PHE 322 HB3 -0.63 0.04 -0.04 -0.04 3.06 2.38 1dg1G1 PHE 322 HD2 -0.29 0.10 -0.23 -0.04 7.28 6.81 1dg1G1 PHE 322 HE2 -0.01 -0.01 -0.16 -0.04 7.38 7.16 1dg1G1 PHE 322 HZ 0.06 -0.01 -0.16 -0.04 7.32 7.17 1dg1G1 PHE 323 H 0.25 0.20 0.12 -0.55 8.34 8.36 1dg1G1 PHE 323 HA 0.05 0.10 0.73 -0.75 4.62 4.74 1dg1G1 PHE 323 HB2 0.06 0.10 0.03 -0.04 3.15 3.30 1dg1G1 PHE 323 HB3 0.04 0.10 0.20 -0.04 3.06 3.36 1dg1G1 PHE 323 HD2 0.01 0.15 0.06 -0.04 7.28 7.46 1dg1G1 PHE 323 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.27 1dg1G1 PHE 323 HZ -0.02 -0.02 -0.08 -0.04 7.32 7.17 1dg1G1 LYS 324 H 0.25 0.18 0.03 -0.55 8.42 8.33 1dg1G1 LYS 324 HA 0.19 0.00 0.36 -0.75 4.32 4.12 1dg1G1 LYS 324 HB2 0.12 0.02 0.03 -0.04 1.87 1.99 1dg1G1 LYS 324 HB3 0.10 0.02 0.10 -0.04 1.79 1.97 1dg1G1 LYS 324 HG2 0.12 0.01 0.03 -0.04 1.46 1.58 1dg1G1 LYS 324 HG3 0.13 0.01 0.12 -0.04 1.46 1.68 1dg1G1 LYS 324 HD2 0.07 -0.03 0.03 -0.04 1.69 1.72 1dg1G1 LYS 324 HD3 0.07 -0.01 0.03 -0.04 1.68 1.72 1dg1G1 LYS 324 HE2 0.07 0.10 0.06 -0.04 2.99 3.19 1dg1G1 LYS 324 HE3 0.07 -0.05 0.10 -0.04 2.99 3.07 1dg1G1 GLY 325 H 0.13 0.18 0.17 -0.55 8.43 8.36 1dg1G1 GLY 325 HA2 0.08 0.02 0.31 -0.51 4.01 3.91 1dg1G1 GLY 325 HA3 0.10 0.13 0.56 -0.51 4.01 4.30 1dg1G1 TYR 326 H 0.24 0.09 -0.14 -0.55 8.29 7.93 1dg1G1 TYR 326 HA -0.04 0.05 0.51 -0.75 4.56 4.33 1dg1G1 TYR 326 HB2 -0.03 0.17 0.05 -0.04 3.06 3.21 1dg1G1 TYR 326 HB3 -0.16 -0.08 0.06 -0.04 2.98 2.75 1dg1G1 TYR 326 HD2 -0.71 -0.01 -0.07 -0.04 7.15 6.32 1dg1G1 TYR 326 HE2 -0.52 -0.00 -0.11 -0.04 6.85 6.18 1dg1G1 ARG 327 H -0.12 0.17 0.12 -0.55 8.46 8.08 1dg1G1 ARG 327 HA -0.15 0.29 1.01 -0.75 4.34 4.74 1dg1G1 ARG 327 HB2 -0.06 -0.05 0.22 -0.04 1.90 1.96 1dg1G1 ARG 327 HB3 -0.08 -0.03 0.13 -0.04 1.80 1.78 1dg1G1 ARG 327 HG2 -0.03 0.05 0.01 -0.04 1.67 1.66 1dg1G1 ARG 327 HG3 -0.02 0.02 -0.18 -0.04 1.67 1.45 1dg1G1 ARG 327 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1dg1G1 ARG 327 HD3 -0.01 0.00 0.01 -0.04 3.22 3.19 1dg1G1 PRO 328 HA -0.49 0.16 0.85 -0.51 4.44 4.45 1dg1G1 PRO 328 HB2 -0.71 0.03 -0.09 -0.04 2.28 1.47 1dg1G1 PRO 328 HB3 -1.26 0.00 -0.07 -0.04 2.02 0.65 1dg1G1 PRO 328 HG2 -0.75 0.02 -0.16 -0.04 2.03 1.10 1dg1G1 PRO 328 HG3 -0.53 0.01 -0.16 -0.04 2.03 1.32 1dg1G1 PRO 328 HD2 -0.07 0.22 0.04 -0.04 3.68 3.84 1dg1G1 PRO 328 HD3 -0.60 0.15 -0.41 -0.04 3.65 2.75 1dg1G1 GLN 329 H -0.25 0.30 0.20 -0.55 8.47 8.17 1dg1G1 GLN 329 HA 0.01 0.12 0.53 -0.75 4.36 4.27 1dg1G1 GLN 329 HB2 -0.07 0.05 0.16 -0.04 2.15 2.25 1dg1G1 GLN 329 HB3 0.02 -0.03 -0.12 -0.04 2.02 1.85 1dg1G1 GLN 329 HG2 -0.07 0.05 0.05 -0.04 2.40 2.38 1dg1G1 GLN 329 HG3 -0.01 -0.09 -0.03 -0.04 2.39 2.21 1dg1G1 GLN 329 HE21 0.03 0.01 -0.16 -0.04 6.97 6.81 1dg1G1 GLN 329 HE22 0.04 -0.03 -0.14 -0.04 7.69 7.52 1dg1G1 PHE 330 H 0.34 0.74 0.23 -0.55 8.34 9.10 1dg1G1 PHE 330 HA 0.01 0.22 0.84 -0.75 4.62 4.93 1dg1G1 PHE 330 HB2 0.19 0.07 0.14 -0.04 3.15 3.51 1dg1G1 PHE 330 HB3 -0.34 0.02 -0.09 -0.04 3.06 2.61 1dg1G1 PHE 330 HD2 -0.26 0.12 -0.11 -0.04 7.28 6.99 1dg1G1 PHE 330 HE2 -0.04 0.01 -0.21 -0.04 7.38 7.11 1dg1G1 PHE 330 HZ -0.09 -0.03 -0.26 -0.04 7.32 6.89 1dg1G1 TYR 331 H 0.13 0.73 0.25 -0.55 8.29 8.85 1dg1G1 TYR 331 HA 0.07 0.30 0.72 -0.75 4.56 4.90 1dg1G1 TYR 331 HB2 -0.00 -0.06 -0.15 -0.04 3.06 2.81 1dg1G1 TYR 331 HB3 -0.01 -0.07 0.10 -0.04 2.98 2.96 1dg1G1 TYR 331 HD2 0.02 -0.07 -0.36 -0.04 7.15 6.71 1dg1G1 TYR 331 HE2 0.03 0.07 -0.30 -0.04 6.85 6.60 1dg1G1 PHE 332 H -0.00 0.60 0.19 -0.55 8.34 8.57 1dg1G1 PHE 332 HA 0.02 0.21 0.96 -0.75 4.62 5.06 1dg1G1 PHE 332 HB2 -0.07 -0.01 0.18 -0.04 3.15 3.21 1dg1G1 PHE 332 HB3 -0.06 0.07 0.05 -0.04 3.06 3.07 1dg1G1 PHE 332 HD2 0.01 0.09 -0.12 -0.04 7.28 7.21 1dg1G1 PHE 332 HE2 -0.18 0.00 -0.19 -0.04 7.38 6.97 1dg1G1 PHE 332 HZ -0.67 -0.04 -0.22 -0.04 7.32 6.35 1dg1G1 ARG 333 H -0.03 0.27 0.02 -0.55 8.46 8.17 1dg1G1 ARG 333 HA -0.02 0.07 0.39 -0.75 4.34 4.03 1dg1G1 ARG 333 HB2 -0.05 0.09 0.01 -0.04 1.90 1.91 1dg1G1 ARG 333 HB3 -0.03 -0.01 -0.03 -0.04 1.80 1.69 1dg1G1 ARG 333 HG2 0.03 0.05 0.00 -0.04 1.67 1.71 1dg1G1 ARG 333 HG3 0.07 -0.06 -0.27 -0.04 1.67 1.37 1dg1G1 ARG 333 HD2 -0.02 0.03 -0.10 -0.04 3.22 3.09 1dg1G1 ARG 333 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.07 1dg1G1 THR 334 H -0.23 0.50 0.42 -0.55 8.28 8.42 1dg1G1 THR 334 HA -0.07 0.20 0.85 -0.75 4.39 4.62 1dg1G1 THR 334 HB -0.01 -0.02 0.10 -0.04 4.32 4.36 1dg1G1 THR 334 HG23 -0.00 -0.00 -0.30 -0.04 1.22 0.87 1dg1G1 THR 335 H -0.34 0.30 0.14 -0.55 8.28 7.83 1dg1G1 THR 335 HA 0.08 0.19 0.75 -0.75 4.39 4.66 1dg1G1 THR 335 HB 0.05 0.02 0.05 -0.04 4.32 4.40 1dg1G1 THR 335 HG23 0.01 -0.02 -0.23 -0.04 1.22 0.94 1dg1G1 ASP 336 H 0.14 0.15 0.12 -0.55 8.40 8.26 1dg1G1 ASP 336 HA 0.21 0.25 0.44 -0.75 4.63 4.77 1dg1G1 ASP 336 HB2 0.11 -0.01 0.05 -0.04 2.71 2.83 1dg1G1 ASP 336 HB3 0.10 -0.04 -0.17 -0.04 2.70 2.55 1dg1G1 VAL 337 H 0.22 0.62 0.24 -0.55 8.24 8.77 1dg1G1 VAL 337 HA 0.10 0.09 0.84 -0.75 4.13 4.40 1dg1G1 VAL 337 HB 0.24 0.03 0.15 -0.04 2.12 2.50 1dg1G1 VAL 337 HG13 0.05 0.07 0.06 -0.04 0.97 1.11 1dg1G1 VAL 337 HG23 0.11 0.02 -0.23 -0.04 0.95 0.81 1dg1G1 THR 338 H 0.04 0.12 0.14 -0.55 8.28 8.03 1dg1G1 THR 338 HA 0.08 0.16 0.56 -0.75 4.39 4.44 1dg1G1 THR 338 HB -0.03 -0.06 0.10 -0.04 4.32 4.29 1dg1G1 THR 338 HG23 -0.02 0.03 -0.13 -0.04 1.22 1.06 1dg1G1 GLY 339 H 0.14 0.53 0.31 -0.55 8.43 8.86 1dg1G1 GLY 339 HA2 -0.04 0.21 0.85 -0.51 4.01 4.52 1dg1G1 GLY 339 HA3 -0.04 -0.02 0.25 -0.51 4.01 3.69 1dg1G1 THR 340 H -0.08 0.46 0.31 -0.55 8.28 8.41 1dg1G1 THR 340 HA -0.01 0.18 1.05 -0.75 4.39 4.86 1dg1G1 THR 340 HB -0.01 0.04 0.06 -0.04 4.32 4.36 1dg1G1 THR 340 HG23 -0.03 -0.00 -0.11 -0.04 1.22 1.04 1dg1G1 ILE 341 H 0.02 0.35 0.23 -0.55 8.25 8.29 1dg1G1 ILE 341 HA 0.02 0.20 0.62 -0.75 4.18 4.27 1dg1G1 ILE 341 HB 0.12 -0.04 0.09 -0.04 1.89 2.01 1dg1G1 ILE 341 HG12 -0.01 0.15 -0.03 -0.04 1.49 1.56 1dg1G1 ILE 341 HG13 0.06 -0.05 -0.11 -0.04 1.21 1.06 1dg1G1 ILE 341 HG23 0.18 -0.03 -0.20 -0.04 0.93 0.84 1dg1G1 ILE 341 HD13 0.29 -0.00 -0.25 -0.04 0.88 0.88 1dg1G1 GLU 342 H 0.03 0.27 0.09 -0.55 8.60 8.45 1dg1G1 GLU 342 HA 0.04 0.07 0.78 -0.75 4.29 4.44 1dg1G1 GLU 342 HB2 -0.01 0.06 -0.10 -0.04 2.09 2.00 1dg1G1 GLU 342 HB3 -0.01 -0.07 0.25 -0.04 1.99 2.12 1dg1G1 GLU 342 HG2 0.02 0.10 -0.06 -0.04 2.34 2.36 1dg1G1 GLU 342 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 1dg1G1 LEU 343 H 0.09 0.07 0.03 -0.55 8.37 8.00 1dg1G1 LEU 343 HA 0.08 0.15 0.57 -0.75 4.35 4.39 1dg1G1 LEU 343 HB2 0.08 0.06 0.03 -0.04 1.64 1.77 1dg1G1 LEU 343 HB3 0.07 0.06 0.10 -0.04 1.64 1.83 1dg1G1 LEU 343 HG 0.16 -0.11 -0.09 -0.04 1.64 1.56 1dg1G1 LEU 343 HD13 0.13 -0.01 -0.28 -0.04 0.93 0.72 1dg1G1 LEU 343 HD23 0.18 0.01 -0.14 -0.04 0.89 0.90 1dg1G1 PRO 344 HA 0.04 0.07 0.56 -0.51 4.44 4.60 1dg1G1 PRO 344 HB2 0.03 0.01 0.06 -0.04 2.28 2.35 1dg1G1 PRO 344 HB3 0.04 -0.00 0.16 -0.04 2.02 2.18 1dg1G1 PRO 344 HG2 0.05 -0.06 0.19 -0.04 2.03 2.17 1dg1G1 PRO 344 HG3 0.05 0.07 0.12 -0.04 2.03 2.23 1dg1G1 PRO 344 HD2 0.05 0.02 0.27 -0.04 3.68 3.97 1dg1G1 PRO 344 HD3 0.06 0.31 0.38 -0.04 3.65 4.37 1dg1G1 GLU 345 H 0.03 0.09 0.18 -0.55 8.60 8.35 1dg1G1 GLU 345 HA 0.03 0.05 0.38 -0.75 4.29 3.99 1dg1G1 GLU 345 HB2 0.02 0.03 0.16 -0.04 2.09 2.26 1dg1G1 GLU 345 HB3 0.02 -0.01 0.14 -0.04 1.99 2.10 1dg1G1 GLU 345 HG2 0.02 0.02 -0.16 -0.04 2.34 2.18 1dg1G1 GLU 345 HG3 0.02 0.00 0.05 -0.04 2.34 2.37 1dg1G1 GLY 346 H 0.03 0.14 0.09 -0.55 8.43 8.14 1dg1G1 GLY 346 HA2 0.02 -0.02 0.35 -0.51 4.01 3.85 1dg1G1 GLY 346 HA3 0.02 0.13 0.60 -0.51 4.01 4.25 1dg1G1 VAL 347 H 0.03 0.44 -0.68 -0.55 8.24 7.48 1dg1G1 VAL 347 HA 0.01 -0.00 0.53 -0.75 4.13 3.91 1dg1G1 VAL 347 HB 0.03 0.08 0.17 -0.04 2.12 2.36 1dg1G1 VAL 347 HG13 -0.01 -0.03 0.04 -0.04 0.97 0.92 1dg1G1 VAL 347 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 1dg1G1 GLU 348 H 0.03 0.18 0.28 -0.55 8.60 8.55 1dg1G1 GLU 348 HA 0.09 0.15 0.81 -0.75 4.29 4.58 1dg1G1 GLU 348 HB2 0.09 -0.05 0.20 -0.04 2.09 2.30 1dg1G1 GLU 348 HB3 0.06 0.01 -0.04 -0.04 1.99 1.98 1dg1G1 GLU 348 HG2 0.05 0.17 0.12 -0.04 2.34 2.64 1dg1G1 GLU 348 HG3 0.09 -0.02 -0.06 -0.04 2.34 2.31 1dg1G1 MET 349 H -0.01 0.27 0.09 -0.55 8.47 8.28 1dg1G1 MET 349 HA -0.20 0.22 0.69 -0.75 4.52 4.47 1dg1G1 MET 349 HB2 0.19 0.09 -0.27 -0.04 2.15 2.11 1dg1G1 MET 349 HB3 -0.03 -0.07 -0.06 -0.04 2.03 1.83 1dg1G1 MET 349 HG2 -0.33 -0.04 -0.18 -0.04 2.63 2.03 1dg1G1 MET 349 HG3 -0.83 0.07 -0.07 -0.04 2.56 1.69 1dg1G1 MET 349 HE3 -0.05 -0.01 -0.08 -0.04 2.10 1.91 1dg1G1 VAL 350 H -0.66 0.71 0.25 -0.55 8.24 8.00 1dg1G1 VAL 350 HA -0.33 0.12 0.83 -0.75 4.13 3.99 1dg1G1 VAL 350 HB -1.98 -0.05 0.06 -0.04 2.12 0.11 1dg1G1 VAL 350 HG13 -0.39 0.03 -0.18 -0.04 0.97 0.39 1dg1G1 VAL 350 HG23 -0.27 -0.00 -0.29 -0.04 0.95 0.35 1dg1G1 MET 351 H -0.24 0.13 0.06 -0.55 8.47 7.87 1dg1G1 MET 351 HA -0.26 0.11 0.63 -0.75 4.52 4.25 1dg1G1 MET 351 HB2 -0.13 -0.04 0.05 -0.04 2.15 1.99 1dg1G1 MET 351 HB3 -0.12 0.14 0.01 -0.04 2.03 2.03 1dg1G1 MET 351 HG2 -0.14 -0.08 -0.08 -0.04 2.63 2.29 1dg1G1 MET 351 HG3 -0.08 -0.00 -0.01 -0.04 2.56 2.42 1dg1G1 MET 351 HE3 -0.07 0.01 0.01 -0.04 2.10 2.02 1dg1G1 PRO 352 HA -0.18 0.08 0.51 -0.51 4.44 4.34 1dg1G1 PRO 352 HB2 -0.14 -0.14 0.12 -0.04 2.28 2.09 1dg1G1 PRO 352 HB3 -0.14 0.03 0.06 -0.04 2.02 1.92 1dg1G1 PRO 352 HG2 -0.10 -0.07 0.05 -0.04 2.03 1.87 1dg1G1 PRO 352 HG3 -0.10 0.07 -0.21 -0.04 2.03 1.74 1dg1G1 PRO 352 HD2 -0.14 0.02 0.13 -0.04 3.68 3.64 1dg1G1 PRO 352 HD3 -0.17 0.17 -0.16 -0.04 3.65 3.45 1dg1G1 GLY 353 H -0.27 0.65 -0.08 -0.55 8.43 8.18 1dg1G1 GLY 353 HA2 -0.11 -0.02 0.21 -0.51 4.01 3.58 1dg1G1 GLY 353 HA3 -0.03 -0.04 0.52 -0.51 4.01 3.95 1dg1G1 ASP 354 H -0.20 0.22 -0.07 -0.55 8.40 7.81 1dg1G1 ASP 354 HA 0.01 0.09 0.86 -0.75 4.63 4.83 1dg1G1 ASP 354 HB2 -0.11 0.04 -0.07 -0.04 2.71 2.53 1dg1G1 ASP 354 HB3 -0.14 -0.01 0.05 -0.04 2.70 2.56 1dg1G1 ASN 355 H 0.06 0.15 0.25 -0.55 8.53 8.45 1dg1G1 ASN 355 HA 0.08 0.22 1.17 -0.75 4.76 5.47 1dg1G1 ASN 355 HB2 0.14 0.17 0.13 -0.04 2.88 3.27 1dg1G1 ASN 355 HB3 0.28 -0.05 0.05 -0.04 2.79 3.03 1dg1G1 ASN 355 HD21 0.10 -0.07 -0.06 -0.04 7.03 6.95 1dg1G1 ASN 355 HD22 0.09 0.08 -0.16 -0.04 7.74 7.71 1dg1G1 ILE 356 H 0.08 0.71 0.34 -0.55 8.25 8.84 1dg1G1 ILE 356 HA 0.06 0.07 0.70 -0.75 4.18 4.25 1dg1G1 ILE 356 HB 0.00 0.04 -0.21 -0.04 1.89 1.69 1dg1G1 ILE 356 HG12 0.05 -0.05 -0.05 -0.04 1.49 1.40 1dg1G1 ILE 356 HG13 0.08 0.26 -0.07 -0.04 1.21 1.44 1dg1G1 ILE 356 HG23 0.08 -0.01 -0.22 -0.04 0.93 0.74 1dg1G1 ILE 356 HD13 0.03 -0.03 0.17 -0.04 0.88 1.01 1dg1G1 LYS 357 H 0.07 0.14 0.22 -0.55 8.42 8.30 1dg1G1 LYS 357 HA 0.11 0.26 1.05 -0.75 4.32 4.99 1dg1G1 LYS 357 HB2 0.08 -0.03 0.14 -0.04 1.87 2.01 1dg1G1 LYS 357 HB3 0.07 -0.06 0.17 -0.04 1.79 1.92 1dg1G1 LYS 357 HG2 0.08 -0.03 -0.08 -0.04 1.46 1.39 1dg1G1 LYS 357 HG3 0.09 0.16 0.10 -0.04 1.46 1.77 1dg1G1 LYS 357 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.63 1dg1G1 LYS 357 HD3 0.06 -0.01 -0.05 -0.04 1.68 1.65 1dg1G1 LYS 357 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.99 1dg1G1 LYS 357 HE3 0.07 0.05 -0.03 -0.04 2.99 3.04 1dg1G1 MET 358 H 0.12 0.44 0.15 -0.55 8.47 8.63 1dg1G1 MET 358 HA 0.07 0.23 0.69 -0.75 4.52 4.76 1dg1G1 MET 358 HB2 0.11 -0.05 -0.16 -0.04 2.15 2.01 1dg1G1 MET 358 HB3 0.15 0.03 -0.32 -0.04 2.03 1.85 1dg1G1 MET 358 HG2 0.20 -0.00 -0.26 -0.04 2.63 2.53 1dg1G1 MET 358 HG3 0.16 -0.01 -0.13 -0.04 2.56 2.55 1dg1G1 MET 358 HE3 0.30 -0.00 -0.24 -0.04 2.10 2.12 1dg1G1 VAL 359 H 0.01 0.42 0.24 -0.55 8.24 8.36 1dg1G1 VAL 359 HA -0.10 0.17 0.93 -0.75 4.13 4.37 1dg1G1 VAL 359 HB -0.04 -0.00 0.18 -0.04 2.12 2.22 1dg1G1 VAL 359 HG13 -0.09 0.01 -0.11 -0.04 0.97 0.74 1dg1G1 VAL 359 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.93 1dg1G1 VAL 360 H -0.53 0.68 0.42 -0.55 8.24 8.27 1dg1G1 VAL 360 HA -0.32 0.34 1.02 -0.75 4.13 4.41 1dg1G1 VAL 360 HB -1.95 -0.03 -0.00 -0.04 2.12 0.09 1dg1G1 VAL 360 HG13 -1.05 -0.00 -0.25 -0.04 0.97 -0.37 1dg1G1 VAL 360 HG23 -0.35 0.02 -0.33 -0.04 0.95 0.26 1dg1G1 THR 361 H -0.27 0.32 0.21 -0.55 8.28 8.00 1dg1G1 THR 361 HA -0.16 0.25 0.92 -0.75 4.39 4.64 1dg1G1 THR 361 HB -0.10 -0.04 0.16 -0.04 4.32 4.30 1dg1G1 THR 361 HG23 -0.06 0.01 -0.11 -0.04 1.22 1.01 1dg1G1 LEU 362 H -0.09 0.75 0.29 -0.55 8.37 8.77 1dg1G1 LEU 362 HA -0.10 0.16 0.86 -0.75 4.35 4.52 1dg1G1 LEU 362 HB2 -0.04 0.01 0.11 -0.04 1.64 1.68 1dg1G1 LEU 362 HB3 -0.03 -0.04 0.13 -0.04 1.64 1.65 1dg1G1 LEU 362 HG 0.01 0.06 -0.05 -0.04 1.64 1.62 1dg1G1 LEU 362 HD13 -0.17 0.00 -0.02 -0.04 0.93 0.70 1dg1G1 LEU 362 HD23 -0.13 -0.02 -0.16 -0.04 0.89 0.54 1dg1G1 ILE 363 H -0.08 0.55 0.29 -0.55 8.25 8.46 1dg1G1 ILE 363 HA -0.13 0.06 0.48 -0.75 4.18 3.83 1dg1G1 ILE 363 HB -0.16 0.09 0.19 -0.04 1.89 1.97 1dg1G1 ILE 363 HG12 -0.13 -0.05 0.01 -0.04 1.49 1.28 1dg1G1 ILE 363 HG13 -0.14 -0.00 0.06 -0.04 1.21 1.08 1dg1G1 ILE 363 HG23 -0.69 -0.01 -0.07 -0.04 0.93 0.11 1dg1G1 ILE 363 HD13 -0.07 0.00 -0.17 -0.04 0.88 0.61 1dg1G1 HIS 364 H -0.03 0.15 -0.12 -0.55 8.41 7.86 1dg1G1 HIS 364 HA -0.03 0.20 0.74 -0.75 4.63 4.79 1dg1G1 HIS 364 HB2 -0.02 -0.07 0.01 -0.04 3.26 3.15 1dg1G1 HIS 364 HB3 -0.03 0.07 0.03 -0.04 3.20 3.23 1dg1G1 HIS 364 HD2 -0.00 -0.01 -0.03 -0.04 6.97 6.88 1dg1G1 HIS 364 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.65 1dg1G1 PRO 365 HA -0.04 0.38 0.48 -0.51 4.44 4.74 1dg1G1 PRO 365 HB2 -0.06 -0.10 -0.06 -0.04 2.28 2.02 1dg1G1 PRO 365 HB3 -0.06 -0.02 -0.22 -0.04 2.02 1.67 1dg1G1 PRO 365 HG2 -0.02 0.11 0.01 -0.04 2.03 2.09 1dg1G1 PRO 365 HG3 -0.01 -0.01 -0.05 -0.04 2.03 1.92 1dg1G1 PRO 365 HD2 0.01 0.19 0.29 -0.04 3.68 4.12 1dg1G1 PRO 365 HD3 0.08 0.14 0.23 -0.04 3.65 4.06 1dg1G1 ILE 366 H -0.14 0.62 0.40 -0.55 8.25 8.58 1dg1G1 ILE 366 HA -0.13 0.11 0.90 -0.75 4.18 4.30 1dg1G1 ILE 366 HB -0.50 -0.02 0.06 -0.04 1.89 1.38 1dg1G1 ILE 366 HG12 -0.11 0.10 -0.33 -0.04 1.49 1.11 1dg1G1 ILE 366 HG13 -0.20 -0.04 -0.04 -0.04 1.21 0.90 1dg1G1 ILE 366 HG23 -0.37 0.04 -0.14 -0.04 0.93 0.43 1dg1G1 ILE 366 HD13 -0.05 0.01 0.01 -0.04 0.88 0.81 1dg1G1 ALA 367 H -0.12 0.22 0.06 -0.55 8.40 8.01 1dg1G1 ALA 367 HA -0.10 0.11 0.26 -0.75 4.34 3.85 1dg1G1 ALA 367 HB3 -0.07 -0.00 -0.11 -0.04 1.41 1.18 1dg1G1 MET 368 H 0.00 0.48 0.32 -0.55 8.47 8.72 1dg1G1 MET 368 HA -0.06 0.13 0.63 -0.75 4.52 4.48 1dg1G1 MET 368 HB2 -0.17 -0.01 0.00 -0.04 2.15 1.93 1dg1G1 MET 368 HB3 -0.31 0.02 -0.40 -0.04 2.03 1.31 1dg1G1 MET 368 HG2 0.03 0.05 -0.05 -0.04 2.63 2.62 1dg1G1 MET 368 HG3 -0.10 -0.03 -0.46 -0.04 2.56 1.94 1dg1G1 MET 368 HE3 -0.62 0.04 -0.18 -0.04 2.10 1.30 1dg1G1 ASP 369 H -0.03 0.33 0.19 -0.55 8.40 8.35 1dg1G1 ASP 369 HA -0.03 0.07 0.65 -0.75 4.63 4.56 1dg1G1 ASP 369 HB2 0.01 0.00 -0.20 -0.04 2.71 2.48 1dg1G1 ASP 369 HB3 -0.00 0.11 -0.02 -0.04 2.70 2.74 1dg1G1 ASP 370 H -0.03 0.08 0.14 -0.55 8.40 8.04 1dg1G1 ASP 370 HA -0.00 0.01 0.32 -0.75 4.63 4.21 1dg1G1 ASP 370 HB2 -0.01 -0.03 0.13 -0.04 2.71 2.76 1dg1G1 ASP 370 HB3 0.00 0.22 0.07 -0.04 2.70 2.96 1dg1G1 GLY 371 H 0.04 0.78 0.36 -0.55 8.43 9.06 1dg1G1 GLY 371 HA2 0.03 0.11 0.37 -0.51 4.01 4.01 1dg1G1 GLY 371 HA3 0.02 0.10 0.45 -0.51 4.01 4.07 1dg1G1 LEU 372 H 0.03 0.29 -0.16 -0.55 8.37 7.99 1dg1G1 LEU 372 HA 0.06 0.07 0.57 -0.75 4.35 4.30 1dg1G1 LEU 372 HB2 0.03 -0.01 0.15 -0.04 1.64 1.77 1dg1G1 LEU 372 HB3 0.06 -0.11 0.13 -0.04 1.64 1.68 1dg1G1 LEU 372 HG 0.25 0.08 -0.29 -0.04 1.64 1.64 1dg1G1 LEU 372 HD13 0.08 -0.03 0.10 -0.04 0.93 1.04 1dg1G1 LEU 372 HD23 0.12 -0.04 -0.01 -0.04 0.89 0.91 1dg1G1 ARG 373 H 0.07 0.13 0.29 -0.55 8.46 8.40 1dg1G1 ARG 373 HA -0.03 0.22 1.11 -0.75 4.34 4.88 1dg1G1 ARG 373 HB2 0.01 -0.08 0.20 -0.04 1.90 1.99 1dg1G1 ARG 373 HB3 -0.05 0.00 0.12 -0.04 1.80 1.83 1dg1G1 ARG 373 HG2 -0.06 0.08 0.04 -0.04 1.67 1.69 1dg1G1 ARG 373 HG3 0.00 0.09 -0.02 -0.04 1.67 1.71 1dg1G1 ARG 373 HD2 -0.01 -0.09 -0.03 -0.04 3.22 3.06 1dg1G1 ARG 373 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.08 1dg1G1 PHE 374 H -0.48 0.63 0.36 -0.55 8.34 8.30 1dg1G1 PHE 374 HA -0.13 0.18 0.84 -0.75 4.62 4.75 1dg1G1 PHE 374 HB2 -0.77 0.02 -0.02 -0.04 3.15 2.35 1dg1G1 PHE 374 HB3 -0.80 0.01 -0.23 -0.04 3.06 2.00 1dg1G1 PHE 374 HD2 0.02 0.08 -0.44 -0.04 7.28 6.90 1dg1G1 PHE 374 HE2 0.29 -0.04 -0.45 -0.04 7.38 7.14 1dg1G1 PHE 374 HZ 0.36 -0.03 -0.30 -0.04 7.32 7.30 1dg1G1 ALA 375 H 0.16 0.44 0.31 -0.55 8.40 8.76 1dg1G1 ALA 375 HA -0.02 0.19 0.96 -0.75 4.34 4.72 1dg1G1 ALA 375 HB3 0.04 0.01 0.03 -0.04 1.41 1.46 1dg1G1 ILE 376 H 0.00 0.50 0.13 -0.55 8.25 8.33 1dg1G1 ILE 376 HA -0.22 0.26 0.84 -0.75 4.18 4.31 1dg1G1 ILE 376 HB -0.03 -0.11 0.02 -0.04 1.89 1.73 1dg1G1 ILE 376 HG12 -0.31 0.08 -0.26 -0.04 1.49 0.96 1dg1G1 ILE 376 HG13 0.18 -0.04 -0.40 -0.04 1.21 0.92 1dg1G1 ILE 376 HG23 -0.26 0.00 -0.18 -0.04 0.93 0.46 1dg1G1 ILE 376 HD13 0.10 0.00 -0.22 -0.04 0.88 0.72 1dg1G1 ARG 377 H -0.13 0.70 0.25 -0.55 8.46 8.73 1dg1G1 ARG 377 HA -0.05 0.24 1.04 -0.75 4.34 4.81 1dg1G1 ARG 377 HB2 -0.04 -0.07 -0.14 -0.04 1.90 1.61 1dg1G1 ARG 377 HB3 -0.07 -0.05 -0.28 -0.04 1.80 1.36 1dg1G1 ARG 377 HG2 -0.11 0.07 -0.41 -0.04 1.67 1.18 1dg1G1 ARG 377 HG3 -0.03 -0.07 -0.62 -0.04 1.67 0.91 1dg1G1 ARG 377 HD2 -0.31 0.02 -0.23 -0.04 3.22 2.66 1dg1G1 ARG 377 HD3 -0.03 -0.07 -0.25 -0.04 3.22 2.83 1dg1G1 GLU 378 H -0.03 0.70 0.04 -0.55 8.60 8.76 1dg1G1 GLU 378 HA -0.02 0.09 0.78 -0.75 4.29 4.39 1dg1G1 GLU 378 HB2 0.01 0.06 0.07 -0.04 2.09 2.19 1dg1G1 GLU 378 HB3 0.02 0.02 0.05 -0.04 1.99 2.04 1dg1G1 GLU 378 HG2 0.05 0.01 0.05 -0.04 2.34 2.41 1dg1G1 GLU 378 HG3 0.03 0.00 -0.35 -0.04 2.34 1.98 1dg1G1 GLY 379 H -0.01 0.15 0.03 -0.55 8.43 8.05 1dg1G1 GLY 379 HA2 -0.00 0.04 0.33 -0.51 4.01 3.87 1dg1G1 GLY 379 HA3 -0.00 0.12 0.38 -0.51 4.01 4.00 1dg1G1 GLY 380 H -0.03 0.04 -0.15 -0.55 8.43 7.74 1dg1G1 GLY 380 HA2 -0.07 0.01 0.24 -0.51 4.01 3.67 1dg1G1 GLY 380 HA3 -0.04 0.14 0.39 -0.51 4.01 4.00 1dg1G1 ARG 381 H -0.03 0.29 -0.83 -0.55 8.46 7.34 1dg1G1 ARG 381 HA -0.04 0.12 0.66 -0.75 4.34 4.32 1dg1G1 ARG 381 HB2 -0.01 0.02 0.02 -0.04 1.90 1.89 1dg1G1 ARG 381 HB3 -0.01 0.08 0.07 -0.04 1.80 1.90 1dg1G1 ARG 381 HG2 -0.01 0.07 -0.08 -0.04 1.67 1.60 1dg1G1 ARG 381 HG3 0.00 -0.03 0.02 -0.04 1.67 1.63 1dg1G1 ARG 381 HD2 -0.00 -0.12 -0.26 -0.04 3.22 2.80 1dg1G1 ARG 381 HD3 0.02 0.26 -0.01 -0.04 3.22 3.46 1dg1G1 THR 382 H -0.05 0.19 0.15 -0.55 8.28 8.03 1dg1G1 THR 382 HA -0.06 0.09 0.62 -0.75 4.39 4.29 1dg1G1 THR 382 HB -0.04 0.03 0.17 -0.04 4.32 4.44 1dg1G1 THR 382 HG23 -0.03 -0.02 -0.00 -0.04 1.22 1.14 1dg1G1 VAL 383 H -0.03 0.57 0.42 -0.55 8.24 8.65 1dg1G1 VAL 383 HA -0.04 0.18 0.89 -0.75 4.13 4.41 1dg1G1 VAL 383 HB -0.01 -0.13 0.10 -0.04 2.12 2.04 1dg1G1 VAL 383 HG13 -0.01 0.06 -0.22 -0.04 0.97 0.76 1dg1G1 VAL 383 HG23 0.01 0.00 -0.27 -0.04 0.95 0.66 1dg1G1 GLY 384 H -0.03 0.39 0.30 -0.55 8.43 8.54 1dg1G1 GLY 384 HA2 -0.05 0.15 0.80 -0.51 4.01 4.40 1dg1G1 GLY 384 HA3 0.00 -0.03 0.33 -0.51 4.01 3.81 1dg1G1 ALA 385 H 0.01 0.53 0.31 -0.55 8.40 8.71 1dg1G1 ALA 385 HA -0.10 0.17 0.96 -0.75 4.34 4.61 1dg1G1 ALA 385 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1dg1G1 GLY 386 H -0.62 0.68 0.31 -0.55 8.43 8.25 1dg1G1 GLY 386 HA2 -0.17 0.21 0.98 -0.51 4.01 4.52 1dg1G1 GLY 386 HA3 -0.53 -0.11 0.31 -0.51 4.01 3.17 1dg1G1 VAL 387 H -0.03 0.41 0.35 -0.55 8.24 8.42 1dg1G1 VAL 387 HA -0.03 0.28 0.98 -0.75 4.13 4.60 1dg1G1 VAL 387 HB -0.03 0.22 -0.09 -0.04 2.12 2.17 1dg1G1 VAL 387 HG13 0.04 -0.04 -0.01 -0.04 0.97 0.93 1dg1G1 VAL 387 HG23 0.04 0.06 -0.21 -0.04 0.95 0.80 1dg1G1 VAL 388 H 0.20 0.86 0.18 -0.55 8.24 8.93 1dg1G1 VAL 388 HA 0.33 -0.04 0.50 -0.75 4.13 4.16 1dg1G1 VAL 388 HB 0.04 -0.01 0.20 -0.04 2.12 2.31 1dg1G1 VAL 388 HG13 -0.04 -0.03 -0.36 -0.04 0.97 0.50 1dg1G1 VAL 388 HG23 -0.26 0.02 -0.11 -0.04 0.95 0.56 1dg1G1 ALA 389 H 0.21 0.33 0.52 -0.55 8.40 8.91 1dg1G1 ALA 389 HA 0.08 0.33 0.69 -0.75 4.34 4.69 1dg1G1 ALA 389 HB3 0.10 -0.03 0.00 -0.04 1.41 1.45 1dg1G1 LYS 390 H 0.12 0.46 0.23 -0.55 8.42 8.67 1dg1G1 LYS 390 HA 0.02 0.16 0.74 -0.75 4.32 4.49 1dg1G1 LYS 390 HB2 0.04 0.09 -0.15 -0.04 1.87 1.81 1dg1G1 LYS 390 HB3 0.05 -0.14 0.10 -0.04 1.79 1.76 1dg1G1 LYS 390 HG2 0.01 0.08 -0.25 -0.04 1.46 1.26 1dg1G1 LYS 390 HG3 0.00 0.06 0.06 -0.04 1.46 1.54 1dg1G1 LYS 390 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 1dg1G1 LYS 390 HD3 0.02 -0.09 -0.05 -0.04 1.68 1.52 1dg1G1 LYS 390 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 1dg1G1 LYS 390 HE3 0.00 0.04 -0.00 -0.04 2.99 2.99 1dg1G1 VAL 391 H -0.04 0.19 0.09 -0.55 8.24 7.93 1dg1G1 VAL 391 HA -0.01 0.03 0.72 -0.75 4.13 4.11 1dg1G1 VAL 391 HB -0.21 0.01 0.11 -0.04 2.12 1.99 1dg1G1 VAL 391 HG13 -0.76 0.03 -0.17 -0.04 0.97 0.02 1dg1G1 VAL 391 HG23 -0.16 0.01 -0.19 -0.04 0.95 0.57 1dg1G1 LEU 392 H 0.00 0.55 0.47 -0.55 8.37 8.85 1dg1G1 LEU 392 HA -0.02 0.20 0.93 -0.75 4.35 4.70 1dg1G1 LEU 392 HB2 0.00 -0.05 -0.13 -0.04 1.64 1.42 1dg1G1 LEU 392 HB3 -0.00 -0.03 -0.07 -0.04 1.64 1.49 1dg1G1 LEU 392 HG 0.03 -0.01 -0.12 -0.04 1.64 1.49 1dg1G1 LEU 392 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 1dg1G1 LEU 392 HD23 0.01 0.02 -0.19 -0.04 0.89 0.69 1dg1G1 SER 393 H 0.01 0.56 0.27 -0.55 8.46 8.76