============================================================================= 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 12.991 53.400 -36.989 -99.200 -91.000 HIS 11 0.900 12.791 25.914 -45.944 -99.200 -91.000 HIS 14 0.900 9.478 26.456 -41.828 -99.200 -91.000 TYR 31 0.840 -0.098 47.233 -27.215 -99.200 -91.000 PHE 38 1.000 -0.487 36.011 -46.998 -99.200 -91.000 HIS 58 0.900 11.237 48.409 -46.832 -99.200 -91.000 TYR 61 0.840 5.537 45.811 -36.036 -99.200 -91.000 HIS 67 0.900 7.227 53.823 -36.111 -99.200 -91.000 TYR 68 0.840 9.271 47.349 -32.454 -99.200 -91.000 HIS 70 0.900 8.372 42.719 -39.391 -99.200 -91.000 HIS 76 0.900 18.148 31.300 -48.883 -99.200 -91.000 TYR 79 0.840 13.947 36.888 -45.945 -99.200 -91.000 HIS 110 0.900 16.618 32.924 -44.293 -99.200 -91.000 TYR 121 0.840 20.599 41.803 -28.809 -99.200 -91.000 PHE 125 1.000 4.864 33.511 -33.608 -99.200 -91.000 TYR 152 0.840 24.863 28.102 -37.886 -99.200 -91.000 PHE 154 1.000 22.582 34.885 -33.784 -99.200 -91.000 TRP 176 1.040 -4.723 30.366 -31.673 -99.200 -91.000 TRP6 176 1.020 -2.817 29.164 -30.966 -99.200 -91.000 PHE 186 1.000 9.463 36.995 -24.697 -99.200 -91.000 TYR 190 0.840 16.707 38.273 -26.500 -99.200 -91.000 PHE 202 1.000 34.251 63.264 -38.075 -99.200 -91.000 PHE 210 1.000 38.122 71.238 -53.371 -99.200 -91.000 PHE 253 1.000 26.943 77.384 -51.775 -99.200 -91.000 HIS 293 0.900 41.881 46.390 -39.184 -99.200 -91.000 PHE 296 1.000 38.006 42.266 -46.565 -99.200 -91.000 TYR 301 0.840 23.809 37.731 -55.240 -99.200 -91.000 HIS 311 0.900 27.582 37.423 -69.209 -99.200 -91.000 PHE 314 1.000 34.667 34.605 -58.155 -99.200 -91.000 PHE 315 1.000 37.985 28.409 -62.455 -99.200 -91.000 TYR 318 0.840 37.305 37.629 -59.730 -99.200 -91.000 PHE 322 1.000 38.021 42.289 -53.145 -99.200 -91.000 TYR 323 0.840 33.466 52.348 -54.758 -99.200 -91.000 PHE 324 1.000 36.549 47.453 -48.668 -99.200 -91.000 HIS 356 0.900 47.973 50.301 -52.025 -99.200 -91.000 PHE 366 1.000 33.694 43.477 -49.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg1H1 LYS 9 HA -0.01 -0.00 0.21 -0.75 4.32 3.77 1dg1H1 LYS 9 HB2 0.00 0.02 -0.17 -0.04 1.87 1.69 1dg1H1 LYS 9 HB3 0.00 0.01 -0.09 -0.04 1.79 1.67 1dg1H1 LYS 9 HG2 0.03 0.00 -0.15 -0.04 1.46 1.30 1dg1H1 LYS 9 HG3 -0.00 -0.06 -0.03 -0.04 1.46 1.32 1dg1H1 LYS 9 HD2 -0.02 -0.02 0.07 -0.04 1.69 1.68 1dg1H1 LYS 9 HD3 0.03 0.05 -0.12 -0.04 1.68 1.59 1dg1H1 LYS 9 HE2 -0.07 -0.03 -0.04 -0.04 2.99 2.81 1dg1H1 LYS 9 HE3 -0.21 -0.04 -0.05 -0.04 2.99 2.66 1dg1H1 PRO 10 HA 0.01 -0.00 0.52 -0.51 4.44 4.46 1dg1H1 PRO 10 HB2 -0.05 -0.01 0.02 -0.04 2.28 2.20 1dg1H1 PRO 10 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1dg1H1 PRO 10 HG2 -0.01 0.03 0.10 -0.04 2.03 2.10 1dg1H1 PRO 10 HG3 -0.00 -0.01 0.10 -0.04 2.03 2.07 1dg1H1 PRO 10 HD2 -0.02 0.47 0.35 -0.04 3.68 4.43 1dg1H1 PRO 10 HD3 -0.01 0.06 0.18 -0.04 3.65 3.84 1dg1H1 HIS 11 H 0.08 0.17 0.19 -0.55 8.41 8.30 1dg1H1 HIS 11 HA -0.05 0.28 1.00 -0.75 4.63 5.11 1dg1H1 HIS 11 HB2 -0.01 0.05 -0.00 -0.04 3.26 3.26 1dg1H1 HIS 11 HB3 -0.01 -0.06 0.16 -0.04 3.20 3.24 1dg1H1 HIS 11 HD2 0.12 0.00 -0.08 -0.04 6.97 6.97 1dg1H1 HIS 11 HE1 0.04 -0.03 -0.10 -0.04 7.75 7.61 1dg1H1 VAL 12 H -0.47 0.69 0.35 -0.55 8.24 8.26 1dg1H1 VAL 12 HA 0.00 0.16 0.92 -0.75 4.13 4.46 1dg1H1 VAL 12 HB -0.41 -0.03 -0.01 -0.04 2.12 1.62 1dg1H1 VAL 12 HG13 0.14 0.00 -0.16 -0.04 0.97 0.91 1dg1H1 VAL 12 HG23 -0.08 0.03 -0.23 -0.04 0.95 0.62 1dg1H1 ASN 13 H 0.07 0.19 0.21 -0.55 8.53 8.45 1dg1H1 ASN 13 HA 0.00 0.23 1.09 -0.75 4.76 5.33 1dg1H1 ASN 13 HB2 0.08 -0.13 0.21 -0.04 2.88 3.00 1dg1H1 ASN 13 HB3 0.06 0.24 0.15 -0.04 2.79 3.20 1dg1H1 ASN 13 HD21 0.23 -0.02 -0.07 -0.04 7.03 7.13 1dg1H1 ASN 13 HD22 0.16 -0.01 -0.03 -0.04 7.74 7.81 1dg1H1 VAL 14 H 0.03 0.68 0.43 -0.55 8.24 8.83 1dg1H1 VAL 14 HA 0.03 0.37 1.03 -0.75 4.13 4.81 1dg1H1 VAL 14 HB 0.07 -0.10 0.07 -0.04 2.12 2.11 1dg1H1 VAL 14 HG13 0.19 -0.01 -0.34 -0.04 0.97 0.77 1dg1H1 VAL 14 HG23 0.18 -0.02 -0.21 -0.04 0.95 0.86 1dg1H1 GLY 15 H -0.09 0.31 0.35 -0.55 8.43 8.46 1dg1H1 GLY 15 HA2 -0.89 0.00 0.59 -0.51 4.01 3.21 1dg1H1 GLY 15 HA3 -0.22 0.13 0.45 -0.51 4.01 3.86 1dg1H1 THR 16 H -0.14 0.43 0.32 -0.55 8.28 8.34 1dg1H1 THR 16 HA 0.02 0.28 1.00 -0.75 4.39 4.93 1dg1H1 THR 16 HB 0.08 -0.10 0.01 -0.04 4.32 4.27 1dg1H1 THR 16 HG23 0.15 0.02 0.00 -0.04 1.22 1.35 1dg1H1 ILE 17 H -0.02 0.51 0.33 -0.55 8.25 8.52 1dg1H1 ILE 17 HA -0.50 0.15 0.82 -0.75 4.18 3.89 1dg1H1 ILE 17 HB -0.17 -0.07 0.03 -0.04 1.89 1.64 1dg1H1 ILE 17 HG12 -0.04 0.03 -0.20 -0.04 1.49 1.24 1dg1H1 ILE 17 HG13 -0.03 -0.10 -0.20 -0.04 1.21 0.84 1dg1H1 ILE 17 HG23 -0.12 0.03 -0.28 -0.04 0.93 0.52 1dg1H1 ILE 17 HD13 -0.05 0.04 -0.20 -0.04 0.88 0.62 1dg1H1 GLY 18 H 0.20 0.19 0.10 -0.55 8.43 8.37 1dg1H1 GLY 18 HA2 -0.08 -0.02 0.27 -0.51 4.01 3.67 1dg1H1 GLY 18 HA3 -0.01 0.30 0.84 -0.51 4.01 4.64 1dg1H1 HIS 19 H -0.17 0.11 0.11 -0.55 8.41 7.92 1dg1H1 HIS 19 HA -0.37 -0.03 0.37 -0.75 4.63 3.85 1dg1H1 HIS 19 HB2 -0.47 -0.15 0.16 -0.04 3.26 2.76 1dg1H1 HIS 19 HB3 -1.21 0.11 0.08 -0.04 3.20 2.13 1dg1H1 HIS 19 HD2 -0.28 0.46 -0.03 -0.04 6.97 7.07 1dg1H1 HIS 19 HE1 -0.11 0.07 0.10 -0.04 7.75 7.76 1dg1H1 VAL 20 H -0.69 0.04 0.22 -0.55 8.24 7.26 1dg1H1 VAL 20 HA -0.02 0.10 0.47 -0.75 4.13 3.92 1dg1H1 VAL 20 HB -0.14 -0.02 0.24 -0.04 2.12 2.17 1dg1H1 VAL 20 HG13 -0.23 0.00 0.07 -0.04 0.97 0.78 1dg1H1 VAL 20 HG23 0.02 0.04 0.11 -0.04 0.95 1.08 1dg1H1 ASP 21 H 0.08 0.16 0.22 -0.55 8.40 8.31 1dg1H1 ASP 21 HA 0.11 -0.04 0.39 -0.75 4.63 4.34 1dg1H1 ASP 21 HB2 0.14 0.21 -0.16 -0.04 2.71 2.86 1dg1H1 ASP 21 HB3 0.11 -0.00 0.19 -0.04 2.70 2.95 1dg1H1 HIS 22 H 0.21 0.45 -0.46 -0.55 8.41 8.07 1dg1H1 HIS 22 HA 0.03 0.10 0.50 -0.75 4.63 4.51 1dg1H1 HIS 22 HB2 0.05 0.29 -0.00 -0.04 3.26 3.56 1dg1H1 HIS 22 HB3 0.03 -0.05 -0.02 -0.04 3.20 3.13 1dg1H1 HIS 22 HD2 0.05 0.06 -0.23 -0.04 6.97 6.80 1dg1H1 HIS 22 HE1 -0.10 0.44 0.06 -0.04 7.75 8.11 1dg1H1 GLY 23 H 0.13 -0.00 -0.52 -0.55 8.43 7.50 1dg1H1 GLY 23 HA2 0.10 -0.03 0.19 -0.51 4.01 3.76 1dg1H1 GLY 23 HA3 0.08 0.12 0.51 -0.51 4.01 4.20 1dg1H1 LYS 24 H 0.11 0.14 -0.06 -0.55 8.42 8.06 1dg1H1 LYS 24 HA 0.08 0.15 0.28 -0.75 4.32 4.07 1dg1H1 LYS 24 HB2 0.11 -0.00 -0.01 -0.04 1.87 1.93 1dg1H1 LYS 24 HB3 0.12 0.12 -0.07 -0.04 1.79 1.91 1dg1H1 LYS 24 HG2 0.06 0.07 -0.19 -0.04 1.46 1.36 1dg1H1 LYS 24 HG3 0.08 -0.11 -0.18 -0.04 1.46 1.21 1dg1H1 LYS 24 HD2 -0.00 0.14 -0.45 -0.04 1.69 1.33 1dg1H1 LYS 24 HD3 -0.07 -0.01 -0.55 -0.04 1.68 1.02 1dg1H1 LYS 24 HE2 0.17 0.02 -0.08 -0.04 2.99 3.07 1dg1H1 LYS 24 HE3 0.00 0.04 -0.09 -0.04 2.99 2.89 1dg1H1 THR 25 H 0.14 0.00 -0.20 -0.55 8.28 7.68 1dg1H1 THR 25 HA 0.07 0.26 0.58 -0.75 4.39 4.55 1dg1H1 THR 25 HB 0.16 -0.08 -0.08 -0.04 4.32 4.28 1dg1H1 THR 25 HG23 -0.30 0.03 -0.20 -0.04 1.22 0.71 1dg1H1 THR 26 H 0.22 0.03 -0.19 -0.55 8.28 7.80 1dg1H1 THR 26 HA 0.25 0.12 0.47 -0.75 4.39 4.47 1dg1H1 THR 26 HB 0.03 0.01 0.04 -0.04 4.32 4.35 1dg1H1 THR 26 HG23 -0.09 0.01 -0.23 -0.04 1.22 0.87 1dg1H1 LEU 27 H 0.03 0.42 -0.23 -0.55 8.37 8.05 1dg1H1 LEU 27 HA -0.13 -0.04 0.26 -0.75 4.35 3.69 1dg1H1 LEU 27 HB2 -0.07 0.04 0.08 -0.04 1.64 1.65 1dg1H1 LEU 27 HB3 -0.07 0.15 0.02 -0.04 1.64 1.70 1dg1H1 LEU 27 HG -0.61 -0.03 -0.10 -0.04 1.64 0.86 1dg1H1 LEU 27 HD13 -0.24 0.04 -0.20 -0.04 0.93 0.49 1dg1H1 LEU 27 HD23 -0.62 -0.03 -0.08 -0.04 0.89 0.12 1dg1H1 THR 28 H 0.00 0.27 -0.37 -0.55 8.28 7.64 1dg1H1 THR 28 HA -0.24 0.06 0.25 -0.75 4.39 3.71 1dg1H1 THR 28 HB 0.03 -0.01 0.06 -0.04 4.32 4.36 1dg1H1 THR 28 HG23 -0.08 0.01 -0.23 -0.04 1.22 0.88 1dg1H1 ALA 29 H 0.02 0.36 -0.45 -0.55 8.40 7.78 1dg1H1 ALA 29 HA -0.00 0.12 0.41 -0.75 4.34 4.11 1dg1H1 ALA 29 HB3 0.10 0.00 0.05 -0.04 1.41 1.52 1dg1H1 ALA 30 H -0.04 0.69 -0.02 -0.55 8.40 8.49 1dg1H1 ALA 30 HA -0.04 -0.01 0.30 -0.75 4.34 3.83 1dg1H1 ALA 30 HB3 -0.07 0.00 0.08 -0.04 1.41 1.38 1dg1H1 ILE 31 H -0.19 0.67 -0.23 -0.55 8.25 7.94 1dg1H1 ILE 31 HA -0.25 -0.04 0.30 -0.75 4.18 3.45 1dg1H1 ILE 31 HB -0.45 0.12 0.04 -0.04 1.89 1.56 1dg1H1 ILE 31 HG12 -0.32 -0.07 -0.07 -0.04 1.49 0.98 1dg1H1 ILE 31 HG13 -0.30 0.21 -0.04 -0.04 1.21 1.04 1dg1H1 ILE 31 HG23 -1.04 0.01 -0.27 -0.04 0.93 -0.42 1dg1H1 ILE 31 HD13 -0.32 -0.01 -0.18 -0.04 0.88 0.33 1dg1H1 THR 32 H -0.18 0.45 -0.14 -0.55 8.28 7.85 1dg1H1 THR 32 HA -0.09 0.05 0.28 -0.75 4.39 3.89 1dg1H1 THR 32 HB 0.06 0.20 0.17 -0.04 4.32 4.70 1dg1H1 THR 32 HG23 0.09 0.08 0.02 -0.04 1.22 1.38 1dg1H1 THR 33 H -0.06 0.48 -0.28 -0.55 8.28 7.87 1dg1H1 THR 33 HA -0.01 -0.02 0.39 -0.75 4.39 3.99 1dg1H1 THR 33 HB -0.04 0.05 0.10 -0.04 4.32 4.40 1dg1H1 THR 33 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.04 1dg1H1 VAL 34 H -0.07 0.66 0.03 -0.55 8.24 8.31 1dg1H1 VAL 34 HA -0.06 0.03 0.49 -0.75 4.13 3.84 1dg1H1 VAL 34 HB -0.09 0.07 0.09 -0.04 2.12 2.15 1dg1H1 VAL 34 HG13 -0.08 0.01 -0.10 -0.04 0.97 0.77 1dg1H1 VAL 34 HG23 -0.03 0.00 0.01 -0.04 0.95 0.90 1dg1H1 LEU 35 H -0.10 0.64 -0.11 -0.55 8.37 8.25 1dg1H1 LEU 35 HA -0.10 -0.01 0.41 -0.75 4.35 3.90 1dg1H1 LEU 35 HB2 -0.01 0.05 -0.00 -0.04 1.64 1.64 1dg1H1 LEU 35 HB3 0.18 0.23 0.06 -0.04 1.64 2.07 1dg1H1 LEU 35 HG -0.23 0.09 -0.06 -0.04 1.64 1.39 1dg1H1 LEU 35 HD13 0.07 -0.00 -0.17 -0.04 0.93 0.79 1dg1H1 LEU 35 HD23 0.03 -0.06 -0.14 -0.04 0.89 0.68 1dg1H1 ALA 36 H -0.02 0.29 -0.56 -0.55 8.40 7.56 1dg1H1 ALA 36 HA 0.05 0.07 -0.02 -0.75 4.34 3.69 1dg1H1 ALA 36 HB3 0.02 0.08 -0.17 -0.04 1.41 1.29 1dg1H1 LYS 37 H -0.04 0.43 -0.10 -0.55 8.42 8.16 1dg1H1 LYS 37 HA -0.02 0.05 0.38 -0.75 4.32 3.98 1dg1H1 LYS 37 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.84 1dg1H1 LYS 37 HB3 -0.03 0.02 0.11 -0.04 1.79 1.86 1dg1H1 LYS 37 HG2 -0.08 0.23 0.10 -0.04 1.46 1.66 1dg1H1 LYS 37 HG3 -0.07 -0.03 -0.25 -0.04 1.46 1.07 1dg1H1 LYS 37 HD2 -0.03 0.03 -0.05 -0.04 1.69 1.60 1dg1H1 LYS 37 HD3 -0.04 -0.08 -0.03 -0.04 1.68 1.49 1dg1H1 LYS 37 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1dg1H1 LYS 37 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1dg1H1 THR 38 H -0.14 0.21 -0.49 -0.55 8.28 7.32 1dg1H1 THR 38 HA -0.17 0.10 0.75 -0.75 4.39 4.31 1dg1H1 THR 38 HB -0.63 0.01 0.14 -0.04 4.32 3.79 1dg1H1 THR 38 HG23 -0.88 -0.02 -0.13 -0.04 1.22 0.16 1dg1H1 TYR 39 H -0.14 0.53 0.13 -0.55 8.29 8.26 1dg1H1 TYR 39 HA 0.02 0.14 0.92 -0.75 4.56 4.88 1dg1H1 TYR 39 HB2 0.04 0.23 0.07 -0.04 3.06 3.37 1dg1H1 TYR 39 HB3 0.04 -0.05 0.07 -0.04 2.98 3.00 1dg1H1 TYR 39 HD2 0.02 0.12 0.02 -0.04 7.15 7.27 1dg1H1 TYR 39 HE2 0.00 -0.03 -0.02 -0.04 6.85 6.75 1dg1H1 GLY 40 H 0.05 0.18 -0.13 -0.55 8.43 7.99 1dg1H1 GLY 40 HA2 0.05 0.05 0.43 -0.51 4.01 4.04 1dg1H1 GLY 40 HA3 0.08 0.09 0.68 -0.51 4.01 4.35 1dg1H1 GLY 41 H 0.05 0.24 0.23 -0.55 8.43 8.41 1dg1H1 GLY 41 HA2 0.07 0.03 0.29 -0.51 4.01 3.89 1dg1H1 GLY 41 HA3 0.09 0.15 0.72 -0.51 4.01 4.46 1dg1H1 ALA 42 H 0.07 0.28 0.16 -0.55 8.40 8.37 1dg1H1 ALA 42 HA 0.04 0.12 0.97 -0.75 4.34 4.71 1dg1H1 ALA 42 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 1dg1H1 ALA 43 H 0.02 0.11 0.11 -0.55 8.40 8.09 1dg1H1 ALA 43 HA 0.02 0.11 0.37 -0.75 4.34 4.09 1dg1H1 ALA 43 HB3 0.01 0.01 -0.00 -0.04 1.41 1.39 1dg1H1 ARG 44 H 0.02 0.20 0.16 -0.55 8.46 8.28 1dg1H1 ARG 44 HA 0.03 0.15 0.83 -0.75 4.34 4.59 1dg1H1 ARG 44 HB2 0.02 -0.03 0.03 -0.04 1.90 1.88 1dg1H1 ARG 44 HB3 0.02 0.01 0.01 -0.04 1.80 1.80 1dg1H1 ARG 44 HG2 0.04 0.04 -0.25 -0.04 1.67 1.46 1dg1H1 ARG 44 HG3 0.05 0.00 0.01 -0.04 1.67 1.70 1dg1H1 ARG 44 HD2 0.05 0.03 0.02 -0.04 3.22 3.28 1dg1H1 ARG 44 HD3 0.04 0.02 -0.00 -0.04 3.22 3.23 1dg1H1 ALA 45 H 0.03 0.15 0.11 -0.55 8.40 8.14 1dg1H1 ALA 45 HA 0.06 0.17 0.63 -0.75 4.34 4.45 1dg1H1 ALA 45 HB3 0.05 0.00 0.08 -0.04 1.41 1.50 1dg1H1 PHE 46 H 0.20 0.19 0.14 -0.55 8.34 8.31 1dg1H1 PHE 46 HA -0.00 0.16 0.32 -0.75 4.62 4.34 1dg1H1 PHE 46 HB2 -0.01 0.04 0.09 -0.04 3.15 3.23 1dg1H1 PHE 46 HB3 -0.01 -0.01 0.13 -0.04 3.06 3.14 1dg1H1 PHE 46 HD2 -0.00 0.02 -0.28 -0.04 7.28 6.98 1dg1H1 PHE 46 HE2 0.01 -0.07 -0.11 -0.04 7.38 7.16 1dg1H1 PHE 46 HZ 0.01 0.02 -0.06 -0.04 7.32 7.25 1dg1H1 ASP 47 H 0.17 0.09 -0.13 -0.55 8.40 7.98 1dg1H1 ASP 47 HA -0.09 0.07 0.30 -0.75 4.63 4.16 1dg1H1 ASP 47 HB2 0.03 0.04 -0.00 -0.04 2.71 2.74 1dg1H1 ASP 47 HB3 0.03 0.08 0.01 -0.04 2.70 2.79 1dg1H1 GLN 48 H -0.00 0.02 -0.27 -0.55 8.47 7.68 1dg1H1 GLN 48 HA -0.02 0.10 0.34 -0.75 4.36 4.02 1dg1H1 GLN 48 HB2 0.00 0.07 0.04 -0.04 2.15 2.23 1dg1H1 GLN 48 HB3 -0.00 0.10 -0.02 -0.04 2.02 2.06 1dg1H1 GLN 48 HG2 0.01 0.07 0.03 -0.04 2.40 2.47 1dg1H1 GLN 48 HG3 0.01 -0.15 0.05 -0.04 2.39 2.26 1dg1H1 GLN 48 HE21 0.02 0.06 0.03 -0.04 6.97 7.04 1dg1H1 GLN 48 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 1dg1H1 ILE 49 H -0.08 0.29 -0.37 -0.55 8.25 7.54 1dg1H1 ILE 49 HA -0.04 0.15 0.44 -0.75 4.18 3.98 1dg1H1 ILE 49 HB -0.11 -0.02 -0.05 -0.04 1.89 1.67 1dg1H1 ILE 49 HG12 0.00 0.04 -0.17 -0.04 1.49 1.33 1dg1H1 ILE 49 HG13 -0.01 0.09 -0.12 -0.04 1.21 1.12 1dg1H1 ILE 49 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1dg1H1 ILE 49 HD13 0.01 -0.04 -0.29 -0.04 0.88 0.52 1dg1H1 ASP 50 H -0.30 0.48 -0.14 -0.55 8.40 7.88 1dg1H1 ASP 50 HA -0.26 -0.05 0.38 -0.75 4.63 3.94 1dg1H1 ASP 50 HB2 -1.06 -0.02 0.01 -0.04 2.71 1.61 1dg1H1 ASP 50 HB3 -0.33 0.08 0.13 -0.04 2.70 2.53 1dg1H1 ASN 51 H -0.11 0.56 -0.26 -0.55 8.53 8.17 1dg1H1 ASN 51 HA -0.05 -0.01 0.43 -0.75 4.76 4.37 1dg1H1 ASN 51 HB2 -0.04 -0.08 0.07 -0.04 2.88 2.79 1dg1H1 ASN 51 HB3 -0.04 0.09 0.16 -0.04 2.79 2.96 1dg1H1 ASN 51 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.93 1dg1H1 ASN 51 HD22 -0.01 -0.05 -0.02 -0.04 7.74 7.61 1dg1H1 ALA 52 H -0.06 0.33 -0.09 -0.55 8.40 8.04 1dg1H1 ALA 52 HA -0.03 0.16 0.41 -0.75 4.34 4.13 1dg1H1 ALA 52 HB3 -0.06 -0.02 -0.08 -0.04 1.41 1.22 1dg1H1 PRO 53 HA -0.01 0.03 0.49 -0.51 4.44 4.44 1dg1H1 PRO 53 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 1dg1H1 PRO 53 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.09 1dg1H1 PRO 53 HG2 0.02 0.02 0.12 -0.04 2.03 2.15 1dg1H1 PRO 53 HG3 0.00 0.06 0.12 -0.04 2.03 2.17 1dg1H1 PRO 53 HD2 0.03 0.25 0.17 -0.04 3.68 4.08 1dg1H1 PRO 53 HD3 0.00 0.22 0.29 -0.04 3.65 4.12 1dg1H1 GLU 54 H -0.01 0.12 0.18 -0.55 8.60 8.33 1dg1H1 GLU 54 HA -0.02 0.31 1.09 -0.75 4.29 4.91 1dg1H1 GLU 54 HB2 -0.02 -0.02 -0.08 -0.04 2.09 1.93 1dg1H1 GLU 54 HB3 -0.02 -0.02 -0.10 -0.04 1.99 1.81 1dg1H1 GLU 54 HG2 -0.01 -0.03 0.10 -0.04 2.34 2.35 1dg1H1 GLU 54 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1dg1H1 GLU 55 H -0.02 0.70 0.39 -0.55 8.60 9.13 1dg1H1 GLU 55 HA -0.01 0.13 0.85 -0.75 4.29 4.50 1dg1H1 GLU 55 HB2 0.01 0.00 0.07 -0.04 2.09 2.13 1dg1H1 GLU 55 HB3 -0.00 0.02 -0.06 -0.04 1.99 1.91 1dg1H1 GLU 55 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.24 1dg1H1 GLU 55 HG3 0.02 -0.04 -0.43 -0.04 2.34 1.84 1dg1H1 LYS 56 H -0.01 0.18 0.06 -0.55 8.42 8.10 1dg1H1 LYS 56 HA -0.02 0.37 0.84 -0.75 4.32 4.76 1dg1H1 LYS 56 HB2 -0.01 -0.04 -0.07 -0.04 1.87 1.72 1dg1H1 LYS 56 HB3 -0.01 -0.02 0.14 -0.04 1.79 1.86 1dg1H1 LYS 56 HG2 -0.01 -0.14 -0.37 -0.04 1.46 0.90 1dg1H1 LYS 56 HG3 -0.01 0.07 -0.48 -0.04 1.46 1.00 1dg1H1 LYS 56 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.55 1dg1H1 LYS 56 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 1dg1H1 LYS 56 HE2 -0.01 -0.13 -0.05 -0.04 2.99 2.76 1dg1H1 LYS 56 HE3 -0.01 0.17 -0.07 -0.04 2.99 3.04 1dg1H1 ALA 57 H -0.02 0.49 0.12 -0.55 8.40 8.45 1dg1H1 ALA 57 HA -0.01 0.11 0.82 -0.75 4.34 4.51 1dg1H1 ALA 57 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.33 1dg1H1 ARG 58 H -0.01 0.19 0.11 -0.55 8.46 8.20 1dg1H1 ARG 58 HA -0.01 0.04 0.33 -0.75 4.34 3.94 1dg1H1 ARG 58 HB2 -0.01 0.05 -0.10 -0.04 1.90 1.80 1dg1H1 ARG 58 HB3 -0.01 0.10 0.00 -0.04 1.80 1.85 1dg1H1 ARG 58 HG2 -0.01 -0.02 0.10 -0.04 1.67 1.71 1dg1H1 ARG 58 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 1dg1H1 ARG 58 HD2 -0.02 0.04 0.01 -0.04 3.22 3.21 1dg1H1 ARG 58 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 1dg1H1 GLY 59 H -0.01 0.10 -0.28 -0.55 8.43 7.69 1dg1H1 GLY 59 HA2 -0.01 -0.02 0.21 -0.51 4.01 3.68 1dg1H1 GLY 59 HA3 -0.01 0.09 0.31 -0.51 4.01 3.88 1dg1H1 ILE 60 H -0.00 0.48 -0.86 -0.55 8.25 7.32 1dg1H1 ILE 60 HA 0.02 0.09 0.72 -0.75 4.18 4.26 1dg1H1 ILE 60 HB -0.02 0.08 -0.01 -0.04 1.89 1.90 1dg1H1 ILE 60 HG12 0.09 -0.06 -0.13 -0.04 1.49 1.34 1dg1H1 ILE 60 HG13 0.03 0.35 -0.03 -0.04 1.21 1.52 1dg1H1 ILE 60 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1dg1H1 ILE 60 HD13 0.11 -0.03 -0.06 -0.04 0.88 0.85 1dg1H1 THR 61 H -0.01 0.12 0.15 -0.55 8.28 7.99 1dg1H1 THR 61 HA -0.02 0.27 0.84 -0.75 4.39 4.72 1dg1H1 THR 61 HB -0.02 -0.03 -0.09 -0.04 4.32 4.14 1dg1H1 THR 61 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.03 1dg1H1 ILE 62 H -0.04 0.62 0.31 -0.55 8.25 8.59 1dg1H1 ILE 62 HA -0.09 0.05 0.79 -0.75 4.18 4.18 1dg1H1 ILE 62 HB -0.07 0.03 -0.03 -0.04 1.89 1.77 1dg1H1 ILE 62 HG12 -0.12 0.00 -0.30 -0.04 1.49 1.03 1dg1H1 ILE 62 HG13 -0.07 0.01 -0.58 -0.04 1.21 0.53 1dg1H1 ILE 62 HG23 -0.15 -0.00 0.03 -0.04 0.93 0.76 1dg1H1 ILE 62 HD13 -0.08 0.01 -0.20 -0.04 0.88 0.56 1dg1H1 ASN 63 H -0.10 0.05 0.15 -0.55 8.53 8.09 1dg1H1 ASN 63 HA -0.05 0.37 0.88 -0.75 4.76 5.21 1dg1H1 ASN 63 HB2 -0.08 -0.19 0.23 -0.04 2.88 2.79 1dg1H1 ASN 63 HB3 -0.06 0.14 -0.03 -0.04 2.79 2.80 1dg1H1 ASN 63 HD21 -0.03 -0.05 -0.03 -0.04 7.03 6.88 1dg1H1 ASN 63 HD22 -0.04 0.07 0.02 -0.04 7.74 7.74 1dg1H1 THR 64 H -0.03 0.58 0.17 -0.55 8.28 8.46 1dg1H1 THR 64 HA -0.16 0.11 0.90 -0.75 4.39 4.49 1dg1H1 THR 64 HB 0.03 0.01 -0.05 -0.04 4.32 4.28 1dg1H1 THR 64 HG23 -0.39 0.01 -0.22 -0.04 1.22 0.58 1dg1H1 SER 65 H -0.11 0.53 0.30 -0.55 8.46 8.63 1dg1H1 SER 65 HA 0.06 0.13 0.86 -0.75 4.49 4.79 1dg1H1 SER 65 HB2 -0.03 0.00 0.23 -0.04 3.95 4.11 1dg1H1 SER 65 HB3 0.01 -0.04 0.00 -0.04 3.93 3.86 1dg1H1 HIS 66 H 0.21 0.22 0.19 -0.55 8.41 8.50 1dg1H1 HIS 66 HA 0.03 0.37 1.07 -0.75 4.63 5.35 1dg1H1 HIS 66 HB2 0.02 -0.05 0.13 -0.04 3.26 3.32 1dg1H1 HIS 66 HB3 0.02 0.04 0.02 -0.04 3.20 3.24 1dg1H1 HIS 66 HD2 -0.01 0.04 -0.17 -0.04 6.97 6.78 1dg1H1 HIS 66 HE1 -0.02 0.04 -0.13 -0.04 7.75 7.59 1dg1H1 VAL 67 H 0.12 0.69 0.35 -0.55 8.24 8.84 1dg1H1 VAL 67 HA 0.08 0.17 0.81 -0.75 4.13 4.43 1dg1H1 VAL 67 HB 0.08 0.01 0.10 -0.04 2.12 2.27 1dg1H1 VAL 67 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.75 1dg1H1 VAL 67 HG23 0.10 0.01 -0.19 -0.04 0.95 0.84 1dg1H1 GLU 68 H 0.05 0.23 0.21 -0.55 8.60 8.54 1dg1H1 GLU 68 HA -0.27 0.41 1.04 -0.75 4.29 4.72 1dg1H1 GLU 68 HB2 0.05 -0.09 0.09 -0.04 2.09 2.10 1dg1H1 GLU 68 HB3 -0.12 0.05 0.08 -0.04 1.99 1.96 1dg1H1 GLU 68 HG2 -0.02 0.13 0.13 -0.04 2.34 2.54 1dg1H1 GLU 68 HG3 0.06 -0.12 -0.39 -0.04 2.34 1.85 1dg1H1 TYR 69 H -0.55 0.53 0.34 -0.55 8.29 8.06 1dg1H1 TYR 69 HA 0.01 0.10 0.62 -0.75 4.56 4.54 1dg1H1 TYR 69 HB2 0.01 0.05 -0.01 -0.04 3.06 3.07 1dg1H1 TYR 69 HB3 -0.03 0.05 -0.05 -0.04 2.98 2.91 1dg1H1 TYR 69 HD2 -0.04 0.04 -0.41 -0.04 7.15 6.70 1dg1H1 TYR 69 HE2 -0.59 -0.00 -0.22 -0.04 6.85 6.00 1dg1H1 ASP 70 H 0.22 0.22 0.15 -0.55 8.40 8.45 1dg1H1 ASP 70 HA 0.19 0.24 1.19 -0.75 4.63 5.50 1dg1H1 ASP 70 HB2 0.16 0.05 0.05 -0.04 2.71 2.92 1dg1H1 ASP 70 HB3 0.13 0.21 -0.01 -0.04 2.70 2.99 1dg1H1 THR 71 H 0.17 0.63 0.33 -0.55 8.28 8.86 1dg1H1 THR 71 HA -0.05 0.15 0.76 -0.75 4.39 4.49 1dg1H1 THR 71 HB -0.07 0.02 0.10 -0.04 4.32 4.32 1dg1H1 THR 71 HG23 0.24 0.01 -0.16 -0.04 1.22 1.27 1dg1H1 PRO 72 HA -0.08 0.14 0.43 -0.51 4.44 4.42 1dg1H1 PRO 72 HB2 -0.11 0.03 0.00 -0.04 2.28 2.16 1dg1H1 PRO 72 HB3 -0.18 0.04 0.13 -0.04 2.02 1.97 1dg1H1 PRO 72 HG2 -0.23 0.00 0.05 -0.04 2.03 1.82 1dg1H1 PRO 72 HG3 -0.39 0.02 0.06 -0.04 2.03 1.68 1dg1H1 PRO 72 HD2 -0.76 0.05 0.20 -0.04 3.68 3.13 1dg1H1 PRO 72 HD3 -1.58 0.15 0.15 -0.04 3.65 2.32 1dg1H1 THR 73 H -0.05 -0.04 -0.38 -0.55 8.28 7.26 1dg1H1 THR 73 HA -0.02 0.31 1.18 -0.75 4.39 5.11 1dg1H1 THR 73 HB -0.01 0.03 0.10 -0.04 4.32 4.39 1dg1H1 THR 73 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.02 1dg1H1 ARG 74 H 0.01 0.09 -0.02 -0.55 8.46 7.99 1dg1H1 ARG 74 HA -0.06 0.30 0.93 -0.75 4.34 4.75 1dg1H1 ARG 74 HB2 -0.07 -0.15 -0.13 -0.04 1.90 1.51 1dg1H1 ARG 74 HB3 -0.49 0.09 -0.12 -0.04 1.80 1.24 1dg1H1 ARG 74 HG2 -0.09 0.08 -0.12 -0.04 1.67 1.50 1dg1H1 ARG 74 HG3 -0.02 -0.13 -0.51 -0.04 1.67 0.96 1dg1H1 ARG 74 HD2 0.09 -0.09 -0.18 -0.04 3.22 3.00 1dg1H1 ARG 74 HD3 -0.20 -0.00 -0.20 -0.04 3.22 2.78 1dg1H1 HIS 75 H -0.16 0.78 0.27 -0.55 8.41 8.75 1dg1H1 HIS 75 HA -0.08 0.12 0.99 -0.75 4.63 4.91 1dg1H1 HIS 75 HB2 -0.05 0.03 -0.05 -0.04 3.26 3.16 1dg1H1 HIS 75 HB3 -0.11 0.05 0.12 -0.04 3.20 3.20 1dg1H1 HIS 75 HD2 -0.09 -0.04 -0.22 -0.04 6.97 6.57 1dg1H1 HIS 75 HE1 0.02 -0.07 -0.08 -0.04 7.75 7.57 1dg1H1 TYR 76 H -0.55 0.60 0.37 -0.55 8.29 8.15 1dg1H1 TYR 76 HA -0.40 0.40 1.22 -0.75 4.56 5.03 1dg1H1 TYR 76 HB2 -1.09 -0.03 0.05 -0.04 3.06 1.95 1dg1H1 TYR 76 HB3 -0.54 -0.03 -0.15 -0.04 2.98 2.21 1dg1H1 TYR 76 HD2 -0.00 0.05 -0.24 -0.04 7.15 6.92 1dg1H1 TYR 76 HE2 0.06 0.00 -0.23 -0.04 6.85 6.64 1dg1H1 ALA 77 H -0.26 0.64 0.42 -0.55 8.40 8.65 1dg1H1 ALA 77 HA -0.08 0.16 0.89 -0.75 4.34 4.55 1dg1H1 ALA 77 HB3 0.07 -0.01 0.12 -0.04 1.41 1.55 1dg1H1 HIS 78 H 0.03 0.77 0.35 -0.55 8.41 9.02 1dg1H1 HIS 78 HA -0.01 0.43 0.95 -0.75 4.63 5.24 1dg1H1 HIS 78 HB2 -0.15 -0.02 -0.26 -0.04 3.26 2.79 1dg1H1 HIS 78 HB3 0.03 -0.08 -0.02 -0.04 3.20 3.09 1dg1H1 HIS 78 HD2 0.04 -0.03 -0.48 -0.04 6.97 6.45 1dg1H1 HIS 78 HE1 0.03 -0.03 -0.19 -0.04 7.75 7.51 1dg1H1 VAL 79 H -0.31 0.41 0.46 -0.55 8.24 8.25 1dg1H1 VAL 79 HA -0.15 0.46 1.27 -0.75 4.13 4.95 1dg1H1 VAL 79 HB -0.29 -0.05 -0.00 -0.04 2.12 1.73 1dg1H1 VAL 79 HG13 -0.29 0.02 -0.16 -0.04 0.97 0.49 1dg1H1 VAL 79 HG23 -0.13 0.03 -0.08 -0.04 0.95 0.73 1dg1H1 ASP 80 H -0.11 0.57 0.31 -0.55 8.40 8.61 1dg1H1 ASP 80 HA 0.07 0.12 0.82 -0.75 4.63 4.87 1dg1H1 ASP 80 HB2 0.17 0.01 -0.23 -0.04 2.71 2.61 1dg1H1 ASP 80 HB3 0.04 0.04 0.01 -0.04 2.70 2.75 1dg1H1 CYS 81 H -0.02 0.20 0.12 -0.55 8.50 8.26 1dg1H1 CYS 81 HA -0.18 0.30 1.06 -0.75 4.58 5.00 1dg1H1 CYS 81 HB2 -1.31 -0.07 -0.02 -0.04 2.97 1.53 1dg1H1 CYS 81 HB3 -0.41 0.01 0.13 -0.04 2.97 2.66 1dg1H1 PRO 82 HA 0.01 0.03 0.55 -0.51 4.44 4.52 1dg1H1 PRO 82 HB2 -0.03 -0.10 0.19 -0.04 2.28 2.30 1dg1H1 PRO 82 HB3 -0.02 0.03 0.15 -0.04 2.02 2.13 1dg1H1 PRO 82 HG2 -0.05 0.07 0.14 -0.04 2.03 2.15 1dg1H1 PRO 82 HG3 -0.06 0.18 0.16 -0.04 2.03 2.28 1dg1H1 PRO 82 HD2 -0.11 0.09 0.28 -0.04 3.68 3.90 1dg1H1 PRO 82 HD3 -0.10 0.25 0.20 -0.04 3.65 3.95 1dg1H1 GLY 83 H -0.02 0.14 0.04 -0.55 8.43 8.04 1dg1H1 GLY 83 HA2 0.10 0.25 1.04 -0.51 4.01 4.89 1dg1H1 GLY 83 HA3 0.05 -0.01 0.31 -0.51 4.01 3.85 1dg1H1 HIS 84 H 0.18 0.17 0.20 -0.55 8.41 8.41 1dg1H1 HIS 84 HA 0.29 0.13 0.40 -0.75 4.63 4.70 1dg1H1 HIS 84 HB2 -0.01 -0.03 0.18 -0.04 3.26 3.36 1dg1H1 HIS 84 HB3 0.02 -0.00 0.16 -0.04 3.20 3.33 1dg1H1 HIS 84 HD2 -0.01 0.01 0.00 -0.04 6.97 6.93 1dg1H1 HIS 84 HE1 0.13 0.08 -0.07 -0.04 7.75 7.85 1dg1H1 ALA 85 H 0.02 0.06 -0.14 -0.55 8.40 7.80 1dg1H1 ALA 85 HA -0.21 0.12 0.41 -0.75 4.34 3.90 1dg1H1 ALA 85 HB3 -0.08 0.02 0.09 -0.04 1.41 1.41 1dg1H1 ASP 86 H -0.08 0.04 -0.17 -0.55 8.40 7.65 1dg1H1 ASP 86 HA -0.18 0.05 0.39 -0.75 4.63 4.14 1dg1H1 ASP 86 HB2 -0.28 0.11 0.10 -0.04 2.71 2.61 1dg1H1 ASP 86 HB3 -0.25 0.18 0.12 -0.04 2.70 2.71 1dg1H1 TYR 87 H 0.01 0.27 -0.37 -0.55 8.29 7.65 1dg1H1 TYR 87 HA -0.14 0.10 0.48 -0.75 4.56 4.24 1dg1H1 TYR 87 HB2 -0.07 0.05 0.14 -0.04 3.06 3.14 1dg1H1 TYR 87 HB3 -0.39 0.01 -0.05 -0.04 2.98 2.51 1dg1H1 TYR 87 HD2 -0.09 0.02 -0.16 -0.04 7.15 6.88 1dg1H1 TYR 87 HE2 -0.05 0.17 -0.07 -0.04 6.85 6.86 1dg1H1 VAL 88 H -0.07 0.44 -0.00 -0.55 8.24 8.06 1dg1H1 VAL 88 HA -0.03 0.06 0.42 -0.75 4.13 3.81 1dg1H1 VAL 88 HB -0.24 0.07 0.20 -0.04 2.12 2.11 1dg1H1 VAL 88 HG13 -0.06 0.00 -0.14 -0.04 0.97 0.73 1dg1H1 VAL 88 HG23 -0.29 0.04 0.01 -0.04 0.95 0.68 1dg1H1 LYS 89 H -0.26 0.54 -0.01 -0.55 8.42 8.13 1dg1H1 LYS 89 HA -0.30 0.04 0.36 -0.75 4.32 3.67 1dg1H1 LYS 89 HB2 -0.24 -0.00 0.08 -0.04 1.87 1.67 1dg1H1 LYS 89 HB3 -0.26 0.03 -0.06 -0.04 1.79 1.46 1dg1H1 LYS 89 HG2 -1.16 -0.01 -0.03 -0.04 1.46 0.22 1dg1H1 LYS 89 HG3 -0.52 0.09 0.05 -0.04 1.46 1.04 1dg1H1 LYS 89 HD2 -0.22 -0.06 -0.06 -0.04 1.69 1.30 1dg1H1 LYS 89 HD3 -0.24 0.07 -0.05 -0.04 1.68 1.42 1dg1H1 LYS 89 HE2 -0.34 0.00 -0.03 -0.04 2.99 2.58 1dg1H1 LYS 89 HE3 -0.29 -0.07 -0.03 -0.04 2.99 2.56 1dg1H1 ASN 90 H -0.16 0.52 -0.14 -0.55 8.53 8.20 1dg1H1 ASN 90 HA -0.09 -0.07 0.23 -0.75 4.76 4.08 1dg1H1 ASN 90 HB2 -0.18 0.10 0.11 -0.04 2.88 2.87 1dg1H1 ASN 90 HB3 -0.15 0.04 0.05 -0.04 2.79 2.68 1dg1H1 ASN 90 HD21 -0.08 0.04 -0.15 -0.04 7.03 6.79 1dg1H1 ASN 90 HD22 -0.10 -0.02 -0.11 -0.04 7.74 7.47 1dg1H1 MET 91 H -0.07 0.40 -0.47 -0.55 8.47 7.79 1dg1H1 MET 91 HA -0.02 0.11 0.44 -0.75 4.52 4.30 1dg1H1 MET 91 HB2 -0.02 0.08 0.12 -0.04 2.15 2.30 1dg1H1 MET 91 HB3 -0.00 0.00 -0.11 -0.04 2.03 1.88 1dg1H1 MET 91 HG2 -0.00 0.03 -0.08 -0.04 2.63 2.54 1dg1H1 MET 91 HG3 0.01 0.03 0.00 -0.04 2.56 2.55 1dg1H1 MET 91 HE3 -0.13 -0.04 -0.11 -0.04 2.10 1.78 1dg1H1 ILE 92 H -0.05 0.50 -0.07 -0.55 8.25 8.08 1dg1H1 ILE 92 HA -0.02 0.09 0.41 -0.75 4.18 3.90 1dg1H1 ILE 92 HB -0.03 0.01 0.12 -0.04 1.89 1.95 1dg1H1 ILE 92 HG12 0.01 -0.01 -0.11 -0.04 1.49 1.34 1dg1H1 ILE 92 HG13 -0.00 0.05 0.01 -0.04 1.21 1.22 1dg1H1 ILE 92 HG23 -0.02 -0.03 -0.24 -0.04 0.93 0.61 1dg1H1 ILE 92 HD13 0.06 -0.06 -0.25 -0.04 0.88 0.59 1dg1H1 THR 93 H -0.06 0.65 0.00 -0.55 8.28 8.32 1dg1H1 THR 93 HA -0.06 0.04 0.24 -0.75 4.39 3.86 1dg1H1 THR 93 HB -0.03 -0.04 -0.05 -0.04 4.32 4.16 1dg1H1 THR 93 HG23 -0.04 0.00 -0.02 -0.04 1.22 1.13 1dg1H1 GLY 94 H -0.04 0.20 -0.82 -0.55 8.43 7.23 1dg1H1 GLY 94 HA2 -0.01 0.09 0.12 -0.51 4.01 3.69 1dg1H1 GLY 94 HA3 -0.01 0.09 0.35 -0.51 4.01 3.93 1dg1H1 ALA 95 H -0.03 0.12 -0.28 -0.55 8.40 7.66 1dg1H1 ALA 95 HA -0.00 0.04 0.22 -0.75 4.34 3.84 1dg1H1 ALA 95 HB3 -0.03 -0.04 -0.05 -0.04 1.41 1.25 1dg1H1 ALA 96 H -0.03 0.22 -0.24 -0.55 8.40 7.80 1dg1H1 ALA 96 HA 0.04 0.17 0.80 -0.75 4.34 4.59 1dg1H1 ALA 96 HB3 -0.05 -0.02 -0.07 -0.04 1.41 1.23 1dg1H1 GLN 97 H 0.02 0.18 -0.09 -0.55 8.47 8.04 1dg1H1 GLN 97 HA 0.01 0.12 0.58 -0.75 4.36 4.32 1dg1H1 GLN 97 HB2 0.03 -0.05 0.03 -0.04 2.15 2.12 1dg1H1 GLN 97 HB3 0.03 0.05 -0.04 -0.04 2.02 2.02 1dg1H1 GLN 97 HG2 0.01 0.01 -0.06 -0.04 2.40 2.33 1dg1H1 GLN 97 HG3 0.01 0.19 -0.06 -0.04 2.39 2.48 1dg1H1 GLN 97 HE21 0.01 -0.04 0.03 -0.04 6.97 6.93 1dg1H1 GLN 97 HE22 0.01 0.11 0.05 -0.04 7.69 7.82 1dg1H1 MET 98 H 0.03 0.25 0.07 -0.55 8.47 8.26 1dg1H1 MET 98 HA 0.04 0.16 0.80 -0.75 4.52 4.77 1dg1H1 MET 98 HB2 0.03 -0.02 -0.04 -0.04 2.15 2.08 1dg1H1 MET 98 HB3 0.03 0.13 -0.07 -0.04 2.03 2.07 1dg1H1 MET 98 HG2 -0.02 0.08 -0.51 -0.04 2.63 2.14 1dg1H1 MET 98 HG3 0.00 0.07 -0.28 -0.04 2.56 2.32 1dg1H1 MET 98 HE3 0.01 -0.01 -0.17 -0.04 2.10 1.89 1dg1H1 ASP 99 H 0.08 0.66 0.39 -0.55 8.40 8.98 1dg1H1 ASP 99 HA 0.09 0.10 0.64 -0.75 4.63 4.72 1dg1H1 ASP 99 HB2 0.11 0.02 0.16 -0.04 2.71 2.95 1dg1H1 ASP 99 HB3 0.12 0.05 0.17 -0.04 2.70 3.00 1dg1H1 GLY 100 H 0.09 0.26 0.05 -0.55 8.43 8.28 1dg1H1 GLY 100 HA2 0.16 0.15 0.51 -0.51 4.01 4.32 1dg1H1 GLY 100 HA3 0.18 0.02 0.32 -0.51 4.01 4.01 1dg1H1 ALA 101 H 0.08 0.72 0.40 -0.55 8.40 9.05 1dg1H1 ALA 101 HA 0.01 0.12 1.08 -0.75 4.34 4.80 1dg1H1 ALA 101 HB3 -0.02 -0.01 -0.08 -0.04 1.41 1.27 1dg1H1 ILE 102 H 0.01 0.67 0.33 -0.55 8.25 8.71 1dg1H1 ILE 102 HA 0.05 0.28 0.89 -0.75 4.18 4.64 1dg1H1 ILE 102 HB 0.07 -0.07 0.11 -0.04 1.89 1.96 1dg1H1 ILE 102 HG12 0.06 0.05 -0.15 -0.04 1.49 1.41 1dg1H1 ILE 102 HG13 0.07 0.00 -0.24 -0.04 1.21 1.00 1dg1H1 ILE 102 HG23 0.04 -0.03 -0.26 -0.04 0.93 0.64 1dg1H1 ILE 102 HD13 0.13 -0.02 -0.18 -0.04 0.88 0.77 1dg1H1 LEU 103 H 0.01 0.65 0.21 -0.55 8.37 8.69 1dg1H1 LEU 103 HA 0.00 0.11 0.64 -0.75 4.35 4.35 1dg1H1 LEU 103 HB2 -0.05 0.06 -0.05 -0.04 1.64 1.56 1dg1H1 LEU 103 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.65 1dg1H1 LEU 103 HG 0.02 -0.09 -0.37 -0.04 1.64 1.16 1dg1H1 LEU 103 HD13 -0.02 0.02 -0.15 -0.04 0.93 0.74 1dg1H1 LEU 103 HD23 -0.03 0.00 -0.13 -0.04 0.89 0.70 1dg1H1 VAL 104 H 0.05 0.66 0.38 -0.55 8.24 8.79 1dg1H1 VAL 104 HA 0.18 0.20 0.86 -0.75 4.13 4.62 1dg1H1 VAL 104 HB 0.10 -0.03 0.06 -0.04 2.12 2.20 1dg1H1 VAL 104 HG13 0.17 -0.06 -0.32 -0.04 0.97 0.72 1dg1H1 VAL 104 HG23 0.07 0.03 -0.09 -0.04 0.95 0.92 1dg1H1 VAL 105 H 0.08 0.59 0.29 -0.55 8.24 8.65 1dg1H1 VAL 105 HA 0.22 0.09 0.92 -0.75 4.13 4.61 1dg1H1 VAL 105 HB 0.00 0.01 0.01 -0.04 2.12 2.10 1dg1H1 VAL 105 HG13 0.00 0.02 -0.34 -0.04 0.97 0.61 1dg1H1 VAL 105 HG23 0.04 0.00 -0.21 -0.04 0.95 0.74 1dg1H1 ALA 106 H -0.57 0.16 0.12 -0.55 8.40 7.56 1dg1H1 ALA 106 HA -0.18 0.10 0.53 -0.75 4.34 4.03 1dg1H1 ALA 106 HB3 -0.58 0.00 0.11 -0.04 1.41 0.91 1dg1H1 ALA 107 H -0.13 0.84 0.31 -0.55 8.40 8.87 1dg1H1 ALA 107 HA -0.09 0.07 0.35 -0.75 4.34 3.92 1dg1H1 ALA 107 HB3 -0.08 0.01 -0.02 -0.04 1.41 1.27 1dg1H1 THR 108 H -0.12 0.01 -0.23 -0.55 8.28 7.38 1dg1H1 THR 108 HA -0.06 0.11 0.40 -0.75 4.39 4.07 1dg1H1 THR 108 HB -0.06 0.06 -0.07 -0.04 4.32 4.21 1dg1H1 THR 108 HG23 -0.07 0.01 -0.00 -0.04 1.22 1.12 1dg1H1 ASP 109 H -0.16 0.03 -0.21 -0.55 8.40 7.51 1dg1H1 ASP 109 HA -0.05 0.21 0.92 -0.75 4.63 4.95 1dg1H1 ASP 109 HB2 -0.12 -0.02 0.04 -0.04 2.71 2.57 1dg1H1 ASP 109 HB3 -0.01 0.03 0.02 -0.04 2.70 2.70 1dg1H1 GLY 110 H -0.12 0.43 0.03 -0.55 8.43 8.23 1dg1H1 GLY 110 HA2 -0.04 -0.00 0.26 -0.51 4.01 3.72 1dg1H1 GLY 110 HA3 -0.03 0.14 0.47 -0.51 4.01 4.09 1dg1H1 PRO 111 HA 0.04 -0.09 0.49 -0.51 4.44 4.36 1dg1H1 PRO 111 HB2 0.00 0.05 0.00 -0.04 2.28 2.29 1dg1H1 PRO 111 HB3 0.01 0.01 0.03 -0.04 2.02 2.04 1dg1H1 PRO 111 HG2 0.01 0.03 -0.06 -0.04 2.03 1.97 1dg1H1 PRO 111 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 1dg1H1 PRO 111 HD2 -0.01 0.14 0.19 -0.04 3.68 3.96 1dg1H1 PRO 111 HD3 -0.01 0.10 0.21 -0.04 3.65 3.90 1dg1H1 MET 112 H -0.07 -0.01 0.26 -0.55 8.47 8.10 1dg1H1 MET 112 HA -0.13 0.32 0.82 -0.75 4.52 4.78 1dg1H1 MET 112 HB2 -0.62 -0.24 0.12 -0.04 2.15 1.37 1dg1H1 MET 112 HB3 -0.72 0.02 0.19 -0.04 2.03 1.48 1dg1H1 MET 112 HG2 -0.05 0.24 -0.38 -0.04 2.63 2.39 1dg1H1 MET 112 HG3 -0.54 -0.06 -0.03 -0.04 2.56 1.89 1dg1H1 MET 112 HE3 -0.11 -0.03 -0.00 -0.04 2.10 1.91 1dg1H1 PRO 113 HA -0.03 0.14 0.46 -0.51 4.44 4.50 1dg1H1 PRO 113 HB2 -0.02 0.05 0.05 -0.04 2.28 2.32 1dg1H1 PRO 113 HB3 -0.00 0.12 0.15 -0.04 2.02 2.24 1dg1H1 PRO 113 HG2 0.17 -0.12 0.18 -0.04 2.03 2.22 1dg1H1 PRO 113 HG3 0.05 0.13 0.13 -0.04 2.03 2.30 1dg1H1 PRO 113 HD2 -0.19 0.13 0.28 -0.04 3.68 3.86 1dg1H1 PRO 113 HD3 -0.05 0.24 0.20 -0.04 3.65 3.99 1dg1H1 GLN 114 H 0.17 0.14 -0.03 -0.55 8.47 8.20 1dg1H1 GLN 114 HA -0.53 0.16 0.47 -0.75 4.36 3.70 1dg1H1 GLN 114 HB2 -0.50 -0.11 0.08 -0.04 2.15 1.58 1dg1H1 GLN 114 HB3 -0.95 0.09 -0.01 -0.04 2.02 1.11 1dg1H1 GLN 114 HG2 -0.90 0.09 0.06 -0.04 2.40 1.61 1dg1H1 GLN 114 HG3 -0.40 0.00 0.11 -0.04 2.39 2.06 1dg1H1 GLN 114 HE21 -0.31 0.00 0.13 -0.04 6.97 6.75 1dg1H1 GLN 114 HE22 -0.28 0.09 0.09 -0.04 7.69 7.55 1dg1H1 THR 115 H -0.15 0.14 -0.33 -0.55 8.28 7.39 1dg1H1 THR 115 HA -0.20 0.03 0.43 -0.75 4.39 3.89 1dg1H1 THR 115 HB -0.06 0.25 0.22 -0.04 4.32 4.70 1dg1H1 THR 115 HG23 -0.01 0.04 -0.09 -0.04 1.22 1.11 1dg1H1 ARG 116 H -0.08 0.35 -0.07 -0.55 8.46 8.11 1dg1H1 ARG 116 HA -0.01 0.10 0.40 -0.75 4.34 4.07 1dg1H1 ARG 116 HB2 0.03 -0.00 0.08 -0.04 1.90 1.96 1dg1H1 ARG 116 HB3 -0.02 0.10 0.16 -0.04 1.80 2.00 1dg1H1 ARG 116 HG2 0.10 0.01 -0.10 -0.04 1.67 1.63 1dg1H1 ARG 116 HG3 0.30 0.03 0.03 -0.04 1.67 2.00 1dg1H1 ARG 116 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.24 1dg1H1 ARG 116 HD3 0.17 0.04 -0.02 -0.04 3.22 3.37 1dg1H1 GLU 117 H -0.14 0.39 -0.13 -0.55 8.60 8.17 1dg1H1 GLU 117 HA -0.08 0.09 0.46 -0.75 4.29 4.01 1dg1H1 GLU 117 HB2 -0.06 0.09 0.12 -0.04 2.09 2.20 1dg1H1 GLU 117 HB3 -0.05 -0.01 0.05 -0.04 1.99 1.94 1dg1H1 GLU 117 HG2 0.17 0.01 -0.04 -0.04 2.34 2.43 1dg1H1 GLU 117 HG3 0.06 0.03 0.05 -0.04 2.34 2.44 1dg1H1 HIS 118 H -0.14 0.54 -0.14 -0.55 8.41 8.12 1dg1H1 HIS 118 HA -0.03 0.06 0.46 -0.75 4.63 4.36 1dg1H1 HIS 118 HB2 -0.13 0.06 0.08 -0.04 3.26 3.24 1dg1H1 HIS 118 HB3 -0.13 0.01 -0.03 -0.04 3.20 3.01 1dg1H1 HIS 118 HD2 0.01 -0.04 -0.16 -0.04 6.97 6.74 1dg1H1 HIS 118 HE1 -0.42 0.05 -0.05 -0.04 7.75 7.28 1dg1H1 ILE 119 H -0.06 0.33 -0.37 -0.55 8.25 7.60 1dg1H1 ILE 119 HA -0.02 0.06 0.40 -0.75 4.18 3.87 1dg1H1 ILE 119 HB -0.14 0.09 0.12 -0.04 1.89 1.92 1dg1H1 ILE 119 HG12 -0.07 -0.02 -0.07 -0.04 1.49 1.30 1dg1H1 ILE 119 HG13 -0.04 0.14 0.03 -0.04 1.21 1.30 1dg1H1 ILE 119 HG23 0.21 0.01 -0.11 -0.04 0.93 1.00 1dg1H1 ILE 119 HD13 0.05 -0.05 -0.16 -0.04 0.88 0.68 1dg1H1 LEU 120 H -0.31 0.43 -0.11 -0.55 8.37 7.83 1dg1H1 LEU 120 HA -0.38 0.06 0.38 -0.75 4.35 3.65 1dg1H1 LEU 120 HB2 -0.51 0.06 0.15 -0.04 1.64 1.30 1dg1H1 LEU 120 HB3 -0.13 0.08 0.28 -0.04 1.64 1.83 1dg1H1 LEU 120 HG -0.01 0.00 -0.14 -0.04 1.64 1.44 1dg1H1 LEU 120 HD13 0.04 0.00 0.01 -0.04 0.93 0.95 1dg1H1 LEU 120 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 1dg1H1 LEU 121 H -0.00 0.76 -0.01 -0.55 8.37 8.58 1dg1H1 LEU 121 HA 0.04 -0.01 0.33 -0.75 4.35 3.95 1dg1H1 LEU 121 HB2 0.05 0.02 0.10 -0.04 1.64 1.77 1dg1H1 LEU 121 HB3 0.03 0.02 -0.10 -0.04 1.64 1.55 1dg1H1 LEU 121 HG 0.07 -0.00 0.02 -0.04 1.64 1.69 1dg1H1 LEU 121 HD13 0.10 -0.02 -0.08 -0.04 0.93 0.88 1dg1H1 LEU 121 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 1dg1H1 GLY 122 H 0.05 0.49 -0.42 -0.55 8.43 8.01 1dg1H1 GLY 122 HA2 0.08 -0.04 0.33 -0.51 4.01 3.86 1dg1H1 GLY 122 HA3 0.13 0.06 0.28 -0.51 4.01 3.97 1dg1H1 ARG 123 H 0.21 0.48 -0.16 -0.55 8.46 8.44 1dg1H1 ARG 123 HA -0.02 0.09 0.36 -0.75 4.34 4.02 1dg1H1 ARG 123 HB2 -0.11 0.08 0.15 -0.04 1.90 1.98 1dg1H1 ARG 123 HB3 0.07 0.07 0.22 -0.04 1.80 2.12 1dg1H1 ARG 123 HG2 -0.03 -0.04 -0.02 -0.04 1.67 1.55 1dg1H1 ARG 123 HG3 -0.02 -0.05 -0.21 -0.04 1.67 1.35 1dg1H1 ARG 123 HD2 -0.13 -0.08 -0.04 -0.04 3.22 2.92 1dg1H1 ARG 123 HD3 -0.17 -0.00 0.04 -0.04 3.22 3.05 1dg1H1 GLN 124 H 0.05 0.38 -0.06 -0.55 8.47 8.29 1dg1H1 GLN 124 HA 0.03 0.03 0.33 -0.75 4.36 4.00 1dg1H1 GLN 124 HB2 0.04 0.02 0.13 -0.04 2.15 2.30 1dg1H1 GLN 124 HB3 0.05 -0.08 -0.05 -0.04 2.02 1.90 1dg1H1 GLN 124 HG2 0.05 0.19 0.03 -0.04 2.40 2.62 1dg1H1 GLN 124 HG3 0.05 -0.13 -0.08 -0.04 2.39 2.20 1dg1H1 GLN 124 HE21 0.06 -0.04 -0.10 -0.04 6.97 6.86 1dg1H1 GLN 124 HE22 0.07 -0.04 -0.11 -0.04 7.69 7.57 1dg1H1 VAL 125 H 0.04 0.65 -0.08 -0.55 8.24 8.30 1dg1H1 VAL 125 HA 0.02 0.03 0.46 -0.75 4.13 3.88 1dg1H1 VAL 125 HB 0.01 0.07 0.06 -0.04 2.12 2.23 1dg1H1 VAL 125 HG13 0.02 -0.04 -0.16 -0.04 0.97 0.75 1dg1H1 VAL 125 HG23 0.04 0.04 -0.16 -0.04 0.95 0.83 1dg1H1 GLY 126 H 0.04 0.30 -0.47 -0.55 8.43 7.75 1dg1H1 GLY 126 HA2 0.01 0.07 0.21 -0.51 4.01 3.78 1dg1H1 GLY 126 HA3 0.02 0.07 0.56 -0.51 4.01 4.14 1dg1H1 VAL 127 H 0.10 0.61 0.09 -0.55 8.24 8.49 1dg1H1 VAL 127 HA 0.06 0.20 0.52 -0.75 4.13 4.16 1dg1H1 VAL 127 HB 0.15 -0.08 0.05 -0.04 2.12 2.20 1dg1H1 VAL 127 HG13 0.06 -0.03 -0.25 -0.04 0.97 0.71 1dg1H1 VAL 127 HG23 0.05 0.00 -0.04 -0.04 0.95 0.92 1dg1H1 PRO 128 HA -0.12 0.07 0.48 -0.51 4.44 4.36 1dg1H1 PRO 128 HB2 -0.66 -0.03 0.04 -0.04 2.28 1.59 1dg1H1 PRO 128 HB3 -0.15 0.02 0.10 -0.04 2.02 1.95 1dg1H1 PRO 128 HG2 0.12 0.17 0.20 -0.04 2.03 2.47 1dg1H1 PRO 128 HG3 0.06 -0.02 0.18 -0.04 2.03 2.21 1dg1H1 PRO 128 HD2 0.07 0.05 0.13 -0.04 3.68 3.89 1dg1H1 PRO 128 HD3 0.03 0.43 0.40 -0.04 3.65 4.47 1dg1H1 TYR 129 H 0.10 0.22 -0.05 -0.55 8.29 8.01 1dg1H1 TYR 129 HA 0.18 0.18 0.97 -0.75 4.56 5.14 1dg1H1 TYR 129 HB2 0.07 -0.00 0.09 -0.04 3.06 3.17 1dg1H1 TYR 129 HB3 0.10 -0.02 -0.11 -0.04 2.98 2.90 1dg1H1 TYR 129 HD2 -0.12 0.05 0.04 -0.04 7.15 7.08 1dg1H1 TYR 129 HE2 -0.08 -0.04 0.02 -0.04 6.85 6.71 1dg1H1 ILE 130 H 0.21 0.27 0.11 -0.55 8.25 8.29 1dg1H1 ILE 130 HA 0.02 0.29 1.00 -0.75 4.18 4.73 1dg1H1 ILE 130 HB -0.40 0.01 0.01 -0.04 1.89 1.46 1dg1H1 ILE 130 HG12 -0.18 -0.03 -0.13 -0.04 1.49 1.11 1dg1H1 ILE 130 HG13 -0.44 0.07 -0.45 -0.04 1.21 0.35 1dg1H1 ILE 130 HG23 -0.14 -0.04 -0.24 -0.04 0.93 0.46 1dg1H1 ILE 130 HD13 -0.75 -0.01 -0.11 -0.04 0.88 -0.04 1dg1H1 ILE 131 H 0.04 0.61 0.39 -0.55 8.25 8.73 1dg1H1 ILE 131 HA -0.15 0.20 0.82 -0.75 4.18 4.30 1dg1H1 ILE 131 HB 0.06 -0.05 0.07 -0.04 1.89 1.93 1dg1H1 ILE 131 HG12 -0.19 0.06 -0.03 -0.04 1.49 1.29 1dg1H1 ILE 131 HG13 0.24 -0.01 -0.38 -0.04 1.21 1.01 1dg1H1 ILE 131 HG23 -0.02 0.01 -0.14 -0.04 0.93 0.74 1dg1H1 ILE 131 HD13 0.21 -0.01 -0.25 -0.04 0.88 0.79 1dg1H1 VAL 132 H -0.11 0.53 0.17 -0.55 8.24 8.27 1dg1H1 VAL 132 HA 0.02 0.19 0.97 -0.75 4.13 4.55 1dg1H1 VAL 132 HB -0.06 0.00 0.02 -0.04 2.12 2.05 1dg1H1 VAL 132 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.73 1dg1H1 VAL 132 HG23 -0.05 0.02 -0.18 -0.04 0.95 0.70 1dg1H1 PHE 133 H 0.14 0.74 0.29 -0.55 8.34 8.95 1dg1H1 PHE 133 HA 0.00 0.20 0.98 -0.75 4.62 5.05 1dg1H1 PHE 133 HB2 0.02 0.08 -0.19 -0.04 3.15 3.02 1dg1H1 PHE 133 HB3 0.01 -0.08 0.06 -0.04 3.06 3.01 1dg1H1 PHE 133 HD2 0.02 0.01 -0.16 -0.04 7.28 7.11 1dg1H1 PHE 133 HE2 0.01 -0.09 -0.28 -0.04 7.38 6.98 1dg1H1 PHE 133 HZ 0.03 -0.16 -0.33 -0.04 7.32 6.82 1dg1H1 LEU 134 H -0.32 0.67 0.19 -0.55 8.37 8.36 1dg1H1 LEU 134 HA -0.12 0.18 0.71 -0.75 4.35 4.37 1dg1H1 LEU 134 HB2 -0.13 0.04 0.03 -0.04 1.64 1.54 1dg1H1 LEU 134 HB3 -0.20 -0.11 0.26 -0.04 1.64 1.55 1dg1H1 LEU 134 HG -0.11 -0.07 -0.02 -0.04 1.64 1.40 1dg1H1 LEU 134 HD13 -0.07 0.04 -0.09 -0.04 0.93 0.77 1dg1H1 LEU 134 HD23 -0.07 0.00 -0.03 -0.04 0.89 0.76 1dg1H1 ASN 135 H -0.05 0.53 0.33 -0.55 8.53 8.78 1dg1H1 ASN 135 HA -0.14 0.08 0.61 -0.75 4.76 4.56 1dg1H1 ASN 135 HB2 0.28 0.11 0.02 -0.04 2.88 3.25 1dg1H1 ASN 135 HB3 0.03 0.11 -0.04 -0.04 2.79 2.85 1dg1H1 ASN 135 HD21 0.01 -0.18 0.05 -0.04 7.03 6.87 1dg1H1 ASN 135 HD22 0.03 0.35 -0.08 -0.04 7.74 8.00 1dg1H1 LYS 136 H -0.11 -0.05 0.30 -0.55 8.42 8.01 1dg1H1 LYS 136 HA -0.18 -0.09 0.47 -0.75 4.32 3.76 1dg1H1 LYS 136 HB2 -0.12 0.06 0.16 -0.04 1.87 1.92 1dg1H1 LYS 136 HB3 -0.11 0.02 0.27 -0.04 1.79 1.93 1dg1H1 LYS 136 HG2 -0.09 -0.04 0.06 -0.04 1.46 1.35 1dg1H1 LYS 136 HG3 -0.08 -0.01 -0.21 -0.04 1.46 1.12 1dg1H1 LYS 136 HD2 -0.13 -0.06 -0.00 -0.04 1.69 1.45 1dg1H1 LYS 136 HD3 -0.08 0.04 0.03 -0.04 1.68 1.62 1dg1H1 LYS 136 HE2 -0.04 -0.10 -0.03 -0.04 2.99 2.78 1dg1H1 LYS 136 HE3 -0.03 0.00 -0.09 -0.04 2.99 2.83 1dg1H1 CYS 137 H -0.22 0.63 0.08 -0.55 8.50 8.44 1dg1H1 CYS 137 HA -0.06 0.12 0.45 -0.75 4.58 4.34 1dg1H1 CYS 137 HB2 -0.02 -0.02 -0.01 -0.04 2.97 2.88 1dg1H1 CYS 137 HB3 0.13 0.08 0.05 -0.04 2.97 3.19 1dg1H1 ASP 138 H -0.35 -0.08 -0.38 -0.55 8.40 7.05 1dg1H1 ASP 138 HA 0.05 0.19 0.44 -0.75 4.63 4.56 1dg1H1 ASP 138 HB2 -0.14 0.09 0.05 -0.04 2.71 2.67 1dg1H1 ASP 138 HB3 -0.72 -0.09 0.03 -0.04 2.70 1.88 1dg1H1 MET 139 H -0.10 0.29 -0.36 -0.55 8.47 7.76 1dg1H1 MET 139 HA -0.04 0.15 0.64 -0.75 4.52 4.52 1dg1H1 MET 139 HB2 -0.07 0.11 0.03 -0.04 2.15 2.18 1dg1H1 MET 139 HB3 -0.05 0.02 0.09 -0.04 2.03 2.05 1dg1H1 MET 139 HG2 -0.11 -0.20 -0.04 -0.04 2.63 2.24 1dg1H1 MET 139 HG3 -0.08 -0.03 0.05 -0.04 2.56 2.46 1dg1H1 MET 139 HE3 -0.05 -0.00 0.01 -0.04 2.10 2.01 1dg1H1 VAL 140 H -0.02 0.20 -0.31 -0.55 8.24 7.56 1dg1H1 VAL 140 HA -0.01 0.14 1.03 -0.75 4.13 4.54 1dg1H1 VAL 140 HB -0.03 0.00 0.04 -0.04 2.12 2.10 1dg1H1 VAL 140 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.80 1dg1H1 VAL 140 HG23 -0.04 0.03 -0.30 -0.04 0.95 0.59 1dg1H1 ASP 141 H 0.00 0.13 0.09 -0.55 8.40 8.08 1dg1H1 ASP 141 HA 0.03 0.23 0.69 -0.75 4.63 4.82 1dg1H1 ASP 141 HB2 0.01 -0.03 0.07 -0.04 2.71 2.72 1dg1H1 ASP 141 HB3 0.01 -0.00 0.02 -0.04 2.70 2.69 1dg1H1 ASP 142 H -0.00 0.04 0.04 -0.55 8.40 7.93 1dg1H1 ASP 142 HA -0.00 0.07 0.45 -0.75 4.63 4.40 1dg1H1 ASP 142 HB2 -0.01 0.07 0.17 -0.04 2.71 2.91 1dg1H1 ASP 142 HB3 -0.01 -0.05 0.19 -0.04 2.70 2.79 1dg1H1 GLU 143 H -0.00 0.26 0.31 -0.55 8.60 8.62 1dg1H1 GLU 143 HA -0.00 0.11 0.36 -0.75 4.29 4.00 1dg1H1 GLU 143 HB2 -0.00 0.10 0.15 -0.04 2.09 2.30 1dg1H1 GLU 143 HB3 -0.00 -0.05 0.17 -0.04 1.99 2.06 1dg1H1 GLU 143 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.31 1dg1H1 GLU 143 HG3 -0.01 -0.01 -0.36 -0.04 2.34 1.92 1dg1H1 GLU 144 H -0.01 0.09 -0.11 -0.55 8.60 8.03 1dg1H1 GLU 144 HA -0.01 0.14 0.49 -0.75 4.29 4.16 1dg1H1 GLU 144 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.03 1dg1H1 GLU 144 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.00 1dg1H1 GLU 144 HG2 -0.01 0.06 0.02 -0.04 2.34 2.38 1dg1H1 GLU 144 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.28 1dg1H1 LEU 145 H -0.01 0.08 -0.35 -0.55 8.37 7.54 1dg1H1 LEU 145 HA -0.01 0.08 0.46 -0.75 4.35 4.12 1dg1H1 LEU 145 HB2 -0.01 -0.12 0.12 -0.04 1.64 1.59 1dg1H1 LEU 145 HB3 -0.02 0.11 0.11 -0.04 1.64 1.80 1dg1H1 LEU 145 HG -0.02 0.00 0.04 -0.04 1.64 1.63 1dg1H1 LEU 145 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.90 1dg1H1 LEU 145 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1dg1H1 LEU 146 H -0.01 0.57 -0.03 -0.55 8.37 8.35 1dg1H1 LEU 146 HA -0.03 0.01 0.29 -0.75 4.35 3.86 1dg1H1 LEU 146 HB2 -0.01 0.10 0.08 -0.04 1.64 1.77 1dg1H1 LEU 146 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.53 1dg1H1 LEU 146 HG -0.01 0.04 -0.15 -0.04 1.64 1.48 1dg1H1 LEU 146 HD13 0.01 0.03 -0.11 -0.04 0.93 0.83 1dg1H1 LEU 146 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1dg1H1 GLU 147 H -0.01 0.36 -0.48 -0.55 8.60 7.93 1dg1H1 GLU 147 HA -0.02 0.04 0.42 -0.75 4.29 3.98 1dg1H1 GLU 147 HB2 -0.01 0.10 0.14 -0.04 2.09 2.28 1dg1H1 GLU 147 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 1dg1H1 GLU 147 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1dg1H1 GLU 147 HG3 -0.01 0.28 0.09 -0.04 2.34 2.66 1dg1H1 LEU 148 H -0.01 0.45 -0.15 -0.55 8.37 8.11 1dg1H1 LEU 148 HA -0.01 0.02 0.46 -0.75 4.35 4.07 1dg1H1 LEU 148 HB2 -0.02 0.08 0.23 -0.04 1.64 1.89 1dg1H1 LEU 148 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.60 1dg1H1 LEU 148 HG -0.01 0.40 0.23 -0.04 1.64 2.21 1dg1H1 LEU 148 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 1dg1H1 LEU 148 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.83 1dg1H1 VAL 149 H -0.02 0.49 -0.02 -0.55 8.24 8.14 1dg1H1 VAL 149 HA -0.02 -0.01 0.37 -0.75 4.13 3.72 1dg1H1 VAL 149 HB -0.04 0.14 0.07 -0.04 2.12 2.26 1dg1H1 VAL 149 HG13 -0.04 -0.03 -0.10 -0.04 0.97 0.76 1dg1H1 VAL 149 HG23 -0.03 0.07 0.03 -0.04 0.95 0.97 1dg1H1 GLU 150 H -0.02 0.35 -0.56 -0.55 8.60 7.83 1dg1H1 GLU 150 HA -0.03 -0.01 0.45 -0.75 4.29 3.95 1dg1H1 GLU 150 HB2 -0.02 0.19 0.15 -0.04 2.09 2.36 1dg1H1 GLU 150 HB3 -0.03 -0.01 -0.01 -0.04 1.99 1.91 1dg1H1 GLU 150 HG2 -0.04 -0.10 -0.03 -0.04 2.34 2.12 1dg1H1 GLU 150 HG3 -0.03 0.32 0.02 -0.04 2.34 2.61 1dg1H1 MET 151 H -0.01 0.48 -0.09 -0.55 8.47 8.30 1dg1H1 MET 151 HA -0.01 0.05 0.50 -0.75 4.52 4.31 1dg1H1 MET 151 HB2 -0.01 0.13 0.24 -0.04 2.15 2.47 1dg1H1 MET 151 HB3 -0.01 -0.02 0.08 -0.04 2.03 2.04 1dg1H1 MET 151 HG2 -0.00 -0.03 0.02 -0.04 2.63 2.58 1dg1H1 MET 151 HG3 -0.00 -0.04 0.04 -0.04 2.56 2.52 1dg1H1 MET 151 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.05 1dg1H1 GLU 152 H -0.01 0.58 -0.02 -0.55 8.60 8.60 1dg1H1 GLU 152 HA 0.00 0.02 0.32 -0.75 4.29 3.87 1dg1H1 GLU 152 HB2 -0.00 0.09 0.15 -0.04 2.09 2.28 1dg1H1 GLU 152 HB3 0.00 -0.04 0.02 -0.04 1.99 1.94 1dg1H1 GLU 152 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.28 1dg1H1 GLU 152 HG3 -0.01 0.24 -0.01 -0.04 2.34 2.52 1dg1H1 VAL 153 H -0.00 0.49 -0.19 -0.55 8.24 7.99 1dg1H1 VAL 153 HA 0.02 -0.05 0.37 -0.75 4.13 3.71 1dg1H1 VAL 153 HB -0.01 0.16 0.11 -0.04 2.12 2.33 1dg1H1 VAL 153 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 1dg1H1 VAL 153 HG23 -0.00 0.01 0.02 -0.04 0.95 0.94 1dg1H1 ARG 154 H -0.00 0.51 -0.25 -0.55 8.46 8.17 1dg1H1 ARG 154 HA 0.02 0.05 0.44 -0.75 4.34 4.09 1dg1H1 ARG 154 HB2 0.00 0.07 0.15 -0.04 1.90 2.08 1dg1H1 ARG 154 HB3 0.01 -0.11 -0.10 -0.04 1.80 1.56 1dg1H1 ARG 154 HG2 -0.02 0.04 0.02 -0.04 1.67 1.68 1dg1H1 ARG 154 HG3 -0.01 0.36 0.14 -0.04 1.67 2.11 1dg1H1 ARG 154 HD2 -0.01 -0.09 -0.06 -0.04 3.22 3.02 1dg1H1 ARG 154 HD3 -0.01 -0.00 -0.10 -0.04 3.22 3.07 1dg1H1 GLU 155 H 0.01 0.56 -0.14 -0.55 8.60 8.48 1dg1H1 GLU 155 HA 0.01 0.04 0.53 -0.75 4.29 4.11 1dg1H1 GLU 155 HB2 0.01 0.11 0.13 -0.04 2.09 2.30 1dg1H1 GLU 155 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.91 1dg1H1 GLU 155 HG2 0.00 -0.03 0.01 -0.04 2.34 2.29 1dg1H1 GLU 155 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 1dg1H1 LEU 156 H 0.04 0.56 -0.08 -0.55 8.37 8.33 1dg1H1 LEU 156 HA 0.06 0.00 0.44 -0.75 4.35 4.10 1dg1H1 LEU 156 HB2 0.06 0.09 0.10 -0.04 1.64 1.86 1dg1H1 LEU 156 HB3 0.09 0.10 0.10 -0.04 1.64 1.89 1dg1H1 LEU 156 HG 0.24 0.03 -0.07 -0.04 1.64 1.80 1dg1H1 LEU 156 HD13 0.17 -0.01 0.03 -0.04 0.93 1.07 1dg1H1 LEU 156 HD23 0.05 -0.04 -0.10 -0.04 0.89 0.77 1dg1H1 LEU 157 H 0.09 0.48 -0.22 -0.55 8.37 8.17 1dg1H1 LEU 157 HA 0.27 0.02 0.32 -0.75 4.35 4.21 1dg1H1 LEU 157 HB2 0.09 0.14 0.13 -0.04 1.64 1.96 1dg1H1 LEU 157 HB3 0.18 -0.02 -0.13 -0.04 1.64 1.62 1dg1H1 LEU 157 HG 0.04 0.07 0.02 -0.04 1.64 1.72 1dg1H1 LEU 157 HD13 -0.00 -0.02 -0.13 -0.04 0.93 0.74 1dg1H1 LEU 157 HD23 -0.09 -0.02 -0.09 -0.04 0.89 0.65 1dg1H1 SER 158 H 0.07 0.26 -0.26 -0.55 8.46 7.98 1dg1H1 SER 158 HA 0.07 0.28 0.52 -0.75 4.49 4.61 1dg1H1 SER 158 HB2 0.01 0.08 0.18 -0.04 3.95 4.18 1dg1H1 SER 158 HB3 0.01 -0.05 0.06 -0.04 3.93 3.91 1dg1H1 GLN 159 H -0.04 0.45 -0.19 -0.55 8.47 8.14 1dg1H1 GLN 159 HA -0.16 -0.01 0.42 -0.75 4.36 3.86 1dg1H1 GLN 159 HB2 -0.62 0.13 0.18 -0.04 2.15 1.80 1dg1H1 GLN 159 HB3 -0.56 -0.07 0.06 -0.04 2.02 1.41 1dg1H1 GLN 159 HG2 -0.13 -0.07 0.05 -0.04 2.40 2.22 1dg1H1 GLN 159 HG3 -0.09 0.36 0.13 -0.04 2.39 2.74 1dg1H1 GLN 159 HE21 -0.01 -0.07 -0.03 -0.04 6.97 6.82 1dg1H1 GLN 159 HE22 -0.02 0.01 -0.18 -0.04 7.69 7.46 1dg1H1 TYR 160 H 0.02 0.33 -0.27 -0.55 8.29 7.82 1dg1H1 TYR 160 HA 0.02 0.12 0.58 -0.75 4.56 4.52 1dg1H1 TYR 160 HB2 0.23 0.03 0.07 -0.04 3.06 3.35 1dg1H1 TYR 160 HB3 0.10 0.03 0.11 -0.04 2.98 3.19 1dg1H1 TYR 160 HD2 0.07 0.14 -0.00 -0.04 7.15 7.32 1dg1H1 TYR 160 HE2 0.04 -0.07 0.00 -0.04 6.85 6.78 1dg1H1 ASP 161 H -0.01 0.42 -0.78 -0.55 8.40 7.48 1dg1H1 ASP 161 HA -0.03 0.03 0.27 -0.75 4.63 4.16 1dg1H1 ASP 161 HB2 -0.18 0.17 -0.06 -0.04 2.71 2.60 1dg1H1 ASP 161 HB3 -0.11 -0.06 0.16 -0.04 2.70 2.65 1dg1H1 PHE 162 H 0.19 0.55 -0.27 -0.55 8.34 8.26 1dg1H1 PHE 162 HA 0.05 0.19 0.63 -0.75 4.62 4.74 1dg1H1 PHE 162 HB2 0.08 -0.02 0.04 -0.04 3.15 3.22 1dg1H1 PHE 162 HB3 0.08 -0.06 -0.09 -0.04 3.06 2.94 1dg1H1 PHE 162 HD2 0.08 -0.02 -0.00 -0.04 7.28 7.30 1dg1H1 PHE 162 HE2 0.00 0.13 -0.08 -0.04 7.38 7.39 1dg1H1 PHE 162 HZ 0.01 0.05 -0.24 -0.04 7.32 7.09 1dg1H1 PRO 163 HA 0.10 0.05 0.43 -0.51 4.44 4.51 1dg1H1 PRO 163 HB2 0.13 -0.12 0.17 -0.04 2.28 2.42 1dg1H1 PRO 163 HB3 0.11 0.08 0.11 -0.04 2.02 2.27 1dg1H1 PRO 163 HG2 0.27 -0.00 0.06 -0.04 2.03 2.31 1dg1H1 PRO 163 HG3 0.21 0.10 0.10 -0.04 2.03 2.40 1dg1H1 PRO 163 HD2 0.35 0.13 0.20 -0.04 3.68 4.32 1dg1H1 PRO 163 HD3 0.13 0.25 0.22 -0.04 3.65 4.21 1dg1H1 GLY 164 H 0.10 0.57 0.12 -0.55 8.43 8.68 1dg1H1 GLY 164 HA2 0.05 0.01 0.26 -0.51 4.01 3.83 1dg1H1 GLY 164 HA3 0.05 0.27 0.43 -0.51 4.01 4.25 1dg1H1 ASP 165 H 0.04 0.07 -0.29 -0.55 8.40 7.68 1dg1H1 ASP 165 HA 0.01 0.04 0.30 -0.75 4.63 4.23 1dg1H1 ASP 165 HB2 0.04 -0.01 0.01 -0.04 2.71 2.70 1dg1H1 ASP 165 HB3 0.02 0.02 -0.05 -0.04 2.70 2.66 1dg1H1 ASP 166 H 0.06 0.44 -0.20 -0.55 8.40 8.15 1dg1H1 ASP 166 HA 0.02 0.13 0.82 -0.75 4.63 4.85 1dg1H1 ASP 166 HB2 0.14 0.09 0.06 -0.04 2.71 2.96 1dg1H1 ASP 166 HB3 0.11 -0.01 0.13 -0.04 2.70 2.89 1dg1H1 THR 167 H -0.01 0.29 -0.26 -0.55 8.28 7.76 1dg1H1 THR 167 HA -0.25 0.11 0.32 -0.75 4.39 3.81 1dg1H1 THR 167 HB -0.06 0.04 0.10 -0.04 4.32 4.37 1dg1H1 THR 167 HG23 -0.12 0.02 -0.18 -0.04 1.22 0.90 1dg1H1 PRO 168 HA -0.46 0.04 0.50 -0.51 4.44 4.02 1dg1H1 PRO 168 HB2 -0.89 -0.09 0.17 -0.04 2.28 1.43 1dg1H1 PRO 168 HB3 -2.01 0.00 0.07 -0.04 2.02 0.04 1dg1H1 PRO 168 HG2 -1.07 0.01 0.11 -0.04 2.03 1.03 1dg1H1 PRO 168 HG3 -0.69 0.12 0.12 -0.04 2.03 1.54 1dg1H1 PRO 168 HD2 -0.86 0.05 0.28 -0.04 3.68 3.11 1dg1H1 PRO 168 HD3 -1.00 0.25 0.27 -0.04 3.65 3.13 1dg1H1 ILE 169 H -0.19 0.22 0.23 -0.55 8.25 7.96 1dg1H1 ILE 169 HA -0.11 0.21 0.88 -0.75 4.18 4.40 1dg1H1 ILE 169 HB -0.07 -0.02 0.10 -0.04 1.89 1.85 1dg1H1 ILE 169 HG12 -0.09 -0.01 -0.24 -0.04 1.49 1.10 1dg1H1 ILE 169 HG13 -0.09 0.26 -0.03 -0.04 1.21 1.30 1dg1H1 ILE 169 HG23 -0.07 -0.04 -0.15 -0.04 0.93 0.63 1dg1H1 ILE 169 HD13 -0.04 -0.03 -0.03 -0.04 0.88 0.74 1dg1H1 VAL 170 H -0.03 0.47 0.22 -0.55 8.24 8.35 1dg1H1 VAL 170 HA 0.06 0.18 0.88 -0.75 4.13 4.49 1dg1H1 VAL 170 HB 0.25 -0.03 0.12 -0.04 2.12 2.41 1dg1H1 VAL 170 HG13 0.19 -0.00 -0.15 -0.04 0.97 0.97 1dg1H1 VAL 170 HG23 0.34 0.03 -0.21 -0.04 0.95 1.06 1dg1H1 ARG 171 H -0.02 0.21 0.12 -0.55 8.46 8.22 1dg1H1 ARG 171 HA -0.24 0.18 0.93 -0.75 4.34 4.46 1dg1H1 ARG 171 HB2 0.01 0.00 0.11 -0.04 1.90 1.99 1dg1H1 ARG 171 HB3 0.01 -0.02 0.05 -0.04 1.80 1.79 1dg1H1 ARG 171 HG2 -0.07 0.01 -0.05 -0.04 1.67 1.52 1dg1H1 ARG 171 HG3 -0.04 0.03 -0.10 -0.04 1.67 1.52 1dg1H1 ARG 171 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 1dg1H1 ARG 171 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1dg1H1 GLY 172 H -0.30 0.63 0.32 -0.55 8.43 8.53 1dg1H1 GLY 172 HA2 0.50 0.12 0.39 -0.51 4.01 4.52 1dg1H1 GLY 172 HA3 0.12 0.08 0.26 -0.51 4.01 3.96 1dg1H1 SER 173 H 0.01 0.39 0.05 -0.55 8.46 8.37 1dg1H1 SER 173 HA -0.30 -0.07 0.88 -0.75 4.49 4.24 1dg1H1 SER 173 HB2 -1.21 0.01 0.02 -0.04 3.95 2.73 1dg1H1 SER 173 HB3 -1.95 0.12 0.14 -0.04 3.93 2.20 1dg1H1 ALA 174 H 0.01 0.16 0.11 -0.55 8.40 8.13 1dg1H1 ALA 174 HA 0.01 0.20 0.43 -0.75 4.34 4.23 1dg1H1 ALA 174 HB3 0.00 0.05 -0.07 -0.04 1.41 1.35 1dg1H1 LEU 175 H -0.14 0.00 -0.10 -0.55 8.37 7.59 1dg1H1 LEU 175 HA -0.11 0.15 0.38 -0.75 4.35 4.02 1dg1H1 LEU 175 HB2 -0.13 0.01 0.08 -0.04 1.64 1.55 1dg1H1 LEU 175 HB3 -0.18 -0.08 0.08 -0.04 1.64 1.41 1dg1H1 LEU 175 HG -0.12 0.05 -0.23 -0.04 1.64 1.29 1dg1H1 LEU 175 HD13 -0.15 0.02 0.02 -0.04 0.93 0.78 1dg1H1 LEU 175 HD23 -0.11 0.02 -0.02 -0.04 0.89 0.73 1dg1H1 LYS 176 H -0.29 -0.01 -0.20 -0.55 8.42 7.37 1dg1H1 LYS 176 HA -0.07 0.18 0.50 -0.75 4.32 4.16 1dg1H1 LYS 176 HB2 -0.83 -0.03 0.09 -0.04 1.87 1.06 1dg1H1 LYS 176 HB3 -0.01 0.03 0.02 -0.04 1.79 1.79 1dg1H1 LYS 176 HG2 -0.11 0.10 -0.01 -0.04 1.46 1.40 1dg1H1 LYS 176 HG3 -0.32 -0.11 -0.01 -0.04 1.46 0.98 1dg1H1 LYS 176 HD2 -0.65 -0.07 0.00 -0.04 1.69 0.93 1dg1H1 LYS 176 HD3 0.11 0.02 -0.01 -0.04 1.68 1.77 1dg1H1 LYS 176 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 1dg1H1 LYS 176 HE3 -0.10 -0.02 -0.03 -0.04 2.99 2.81 1dg1H1 ALA 177 H -0.05 0.33 -0.28 -0.55 8.40 7.85 1dg1H1 ALA 177 HA 0.14 0.03 0.28 -0.75 4.34 4.04 1dg1H1 ALA 177 HB3 0.07 0.04 -0.04 -0.04 1.41 1.45 1dg1H1 LEU 178 H -0.03 0.40 -0.20 -0.55 8.37 8.00 1dg1H1 LEU 178 HA -0.02 0.08 0.37 -0.75 4.35 4.03 1dg1H1 LEU 178 HB2 -0.03 0.06 0.15 -0.04 1.64 1.77 1dg1H1 LEU 178 HB3 -0.05 0.06 0.14 -0.04 1.64 1.74 1dg1H1 LEU 178 HG -0.02 0.04 -0.12 -0.04 1.64 1.49 1dg1H1 LEU 178 HD13 0.00 -0.00 -0.12 -0.04 0.93 0.77 1dg1H1 LEU 178 HD23 -0.03 -0.03 0.03 -0.04 0.89 0.82 1dg1H1 GLU 179 H -0.03 0.30 -0.33 -0.55 8.60 7.99 1dg1H1 GLU 179 HA -0.02 0.00 0.32 -0.75 4.29 3.83 1dg1H1 GLU 179 HB2 -0.04 0.12 0.27 -0.04 2.09 2.40 1dg1H1 GLU 179 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 1dg1H1 GLU 179 HG2 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1dg1H1 GLU 179 HG3 -0.01 0.04 0.08 -0.04 2.34 2.40 1dg1H1 GLY 180 H 0.03 0.27 -0.59 -0.55 8.43 7.59 1dg1H1 GLY 180 HA2 0.02 0.08 0.19 -0.51 4.01 3.78 1dg1H1 GLY 180 HA3 0.01 0.17 0.81 -0.51 4.01 4.50 1dg1H1 ASP 181 H 0.09 0.45 0.09 -0.55 8.40 8.48 1dg1H1 ASP 181 HA 0.07 0.13 0.59 -0.75 4.63 4.67 1dg1H1 ASP 181 HB2 0.20 0.10 0.06 -0.04 2.71 3.03 1dg1H1 ASP 181 HB3 0.39 -0.18 0.04 -0.04 2.70 2.92 1dg1H1 ALA 182 H 0.02 0.28 0.20 -0.55 8.40 8.36 1dg1H1 ALA 182 HA 0.01 0.11 0.30 -0.75 4.34 4.00 1dg1H1 ALA 182 HB3 -0.02 0.04 0.10 -0.04 1.41 1.50 1dg1H1 GLU 183 H -0.06 0.07 -0.23 -0.55 8.60 7.84 1dg1H1 GLU 183 HA -0.15 0.16 0.40 -0.75 4.29 3.94 1dg1H1 GLU 183 HB2 -0.38 -0.07 0.03 -0.04 2.09 1.63 1dg1H1 GLU 183 HB3 -0.50 0.05 -0.05 -0.04 1.99 1.46 1dg1H1 GLU 183 HG2 -0.17 0.07 0.00 -0.04 2.34 2.20 1dg1H1 GLU 183 HG3 -0.12 -0.05 0.01 -0.04 2.34 2.14 1dg1H1 TRP 184 H 0.08 0.15 -0.22 -0.55 7.97 7.43 1dg1H1 TRP 184 HA 0.01 0.11 0.57 -0.75 4.62 4.56 1dg1H1 TRP 184 HB2 -0.00 0.12 -0.08 -0.04 3.23 3.23 1dg1H1 TRP 184 HB3 0.02 -0.03 0.04 -0.04 3.23 3.21 1dg1H1 TRP 184 HD1 -0.01 0.03 -0.04 -0.04 7.22 7.17 1dg1H1 TRP 184 HE1 -0.01 0.08 -0.04 -0.04 10.20 10.19 1dg1H1 TRP 184 HE3 0.02 -0.03 0.09 -0.04 7.59 7.63 1dg1H1 TRP 184 HZ2 -0.02 0.10 -0.12 -0.04 7.44 7.36 1dg1H1 TRP 184 HZ3 -0.04 0.09 -0.21 -0.04 7.13 6.93 1dg1H1 TRP 184 HH2 -0.03 0.15 -0.27 -0.04 7.19 7.00 1dg1H1 GLU 185 H 0.13 0.56 -0.16 -0.55 8.60 8.59 1dg1H1 GLU 185 HA 0.08 -0.03 0.33 -0.75 4.29 3.91 1dg1H1 GLU 185 HB2 0.01 0.13 0.02 -0.04 2.09 2.21 1dg1H1 GLU 185 HB3 -0.00 0.01 0.02 -0.04 1.99 1.98 1dg1H1 GLU 185 HG2 0.05 0.04 0.03 -0.04 2.34 2.43 1dg1H1 GLU 185 HG3 0.07 0.39 -0.22 -0.04 2.34 2.54 1dg1H1 ALA 186 H 0.02 0.33 -0.48 -0.55 8.40 7.73 1dg1H1 ALA 186 HA -0.01 0.07 0.38 -0.75 4.34 4.02 1dg1H1 ALA 186 HB3 -0.04 0.07 0.07 -0.04 1.41 1.48 1dg1H1 LYS 187 H 0.11 0.36 -0.35 -0.55 8.42 7.99 1dg1H1 LYS 187 HA 0.11 0.09 0.48 -0.75 4.32 4.24 1dg1H1 LYS 187 HB2 0.34 0.15 0.18 -0.04 1.87 2.50 1dg1H1 LYS 187 HB3 0.29 -0.00 0.03 -0.04 1.79 2.07 1dg1H1 LYS 187 HG2 0.08 0.06 0.13 -0.04 1.46 1.68 1dg1H1 LYS 187 HG3 0.33 -0.09 0.16 -0.04 1.46 1.81 1dg1H1 LYS 187 HD2 0.10 0.11 0.14 -0.04 1.69 2.00 1dg1H1 LYS 187 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.65 1dg1H1 LYS 187 HE2 -0.10 -0.01 -0.01 -0.04 2.99 2.84 1dg1H1 LYS 187 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1dg1H1 ILE 188 H 0.11 0.31 -0.30 -0.55 8.25 7.82 1dg1H1 ILE 188 HA 0.04 0.02 0.42 -0.75 4.18 3.90 1dg1H1 ILE 188 HB -0.01 0.27 0.13 -0.04 1.89 2.24 1dg1H1 ILE 188 HG12 0.07 0.00 -0.04 -0.04 1.49 1.49 1dg1H1 ILE 188 HG13 -0.04 0.01 -0.16 -0.04 1.21 0.99 1dg1H1 ILE 188 HG23 -0.12 0.01 -0.17 -0.04 0.93 0.62 1dg1H1 ILE 188 HD13 -0.09 -0.03 -0.16 -0.04 0.88 0.56 1dg1H1 LEU 189 H 0.02 0.39 -0.14 -0.55 8.37 8.09 1dg1H1 LEU 189 HA 0.04 0.03 0.26 -0.75 4.35 3.93 1dg1H1 LEU 189 HB2 0.00 0.11 0.12 -0.04 1.64 1.83 1dg1H1 LEU 189 HB3 0.04 0.01 0.02 -0.04 1.64 1.67 1dg1H1 LEU 189 HG -0.05 0.05 -0.01 -0.04 1.64 1.58 1dg1H1 LEU 189 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 1dg1H1 LEU 189 HD23 -0.17 0.01 -0.08 -0.04 0.89 0.60 1dg1H1 GLU 190 H 0.04 0.29 -0.50 -0.55 8.60 7.88 1dg1H1 GLU 190 HA -0.08 0.06 0.43 -0.75 4.29 3.95 1dg1H1 GLU 190 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 1dg1H1 GLU 190 HB3 0.09 0.09 0.14 -0.04 1.99 2.27 1dg1H1 GLU 190 HG2 0.01 0.00 -0.20 -0.04 2.34 2.12 1dg1H1 GLU 190 HG3 -0.13 -0.00 0.03 -0.04 2.34 2.20 1dg1H1 LEU 191 H 0.11 0.44 -0.20 -0.55 8.37 8.18 1dg1H1 LEU 191 HA 0.30 0.04 0.38 -0.75 4.35 4.32 1dg1H1 LEU 191 HB2 0.26 -0.03 0.05 -0.04 1.64 1.88 1dg1H1 LEU 191 HB3 0.03 0.12 0.16 -0.04 1.64 1.90 1dg1H1 LEU 191 HG -0.00 0.02 -0.39 -0.04 1.64 1.23 1dg1H1 LEU 191 HD13 0.18 -0.00 -0.12 -0.04 0.93 0.95 1dg1H1 LEU 191 HD23 -0.28 -0.03 -0.14 -0.04 0.89 0.39 1dg1H1 ALA 192 H 0.01 0.66 -0.12 -0.55 8.40 8.40 1dg1H1 ALA 192 HA -0.05 0.01 0.33 -0.75 4.34 3.87 1dg1H1 ALA 192 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 1dg1H1 GLY 193 H -0.02 0.36 -0.52 -0.55 8.43 7.70 1dg1H1 GLY 193 HA2 -0.02 0.01 0.37 -0.51 4.01 3.86 1dg1H1 GLY 193 HA3 -0.13 0.07 0.28 -0.51 4.01 3.72 1dg1H1 PHE 194 H 0.01 0.37 -0.24 -0.55 8.34 7.92 1dg1H1 PHE 194 HA 0.06 0.01 0.50 -0.75 4.62 4.44 1dg1H1 PHE 194 HB2 0.04 0.13 0.15 -0.04 3.15 3.42 1dg1H1 PHE 194 HB3 0.03 -0.02 -0.03 -0.04 3.06 3.00 1dg1H1 PHE 194 HD2 0.04 -0.04 -0.03 -0.04 7.28 7.20 1dg1H1 PHE 194 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.27 1dg1H1 PHE 194 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1dg1H1 LEU 195 H 0.14 0.42 -0.20 -0.55 8.37 8.19 1dg1H1 LEU 195 HA 0.16 -0.00 0.31 -0.75 4.35 4.07 1dg1H1 LEU 195 HB2 -0.02 0.15 0.09 -0.04 1.64 1.82 1dg1H1 LEU 195 HB3 -0.04 0.01 -0.12 -0.04 1.64 1.45 1dg1H1 LEU 195 HG 0.01 0.12 -0.11 -0.04 1.64 1.61 1dg1H1 LEU 195 HD13 -0.33 -0.03 -0.16 -0.04 0.93 0.37 1dg1H1 LEU 195 HD23 0.06 -0.02 -0.16 -0.04 0.89 0.73 1dg1H1 ASP 196 H 0.12 0.39 -0.29 -0.55 8.40 8.07 1dg1H1 ASP 196 HA 0.18 0.05 0.21 -0.75 4.63 4.31 1dg1H1 ASP 196 HB2 0.06 0.11 0.10 -0.04 2.71 2.93 1dg1H1 ASP 196 HB3 0.06 -0.04 -0.08 -0.04 2.70 2.60 1dg1H1 SER 197 H 0.14 0.18 -0.32 -0.55 8.46 7.91 1dg1H1 SER 197 HA 0.07 0.21 0.96 -0.75 4.49 4.97 1dg1H1 SER 197 HB2 0.12 -0.05 -0.06 -0.04 3.95 3.93 1dg1H1 SER 197 HB3 0.06 -0.07 -0.01 -0.04 3.93 3.87 1dg1H1 TYR 198 H 0.31 0.42 0.13 -0.55 8.29 8.60 1dg1H1 TYR 198 HA -0.00 -0.00 0.42 -0.75 4.56 4.23 1dg1H1 TYR 198 HB2 0.11 -0.11 0.13 -0.04 3.06 3.15 1dg1H1 TYR 198 HB3 0.05 0.04 0.03 -0.04 2.98 3.06 1dg1H1 TYR 198 HD2 0.03 -0.03 -0.10 -0.04 7.15 7.00 1dg1H1 TYR 198 HE2 0.11 -0.04 -0.04 -0.04 6.85 6.85 1dg1H1 ILE 199 H 0.09 0.27 -0.15 -0.55 8.25 7.91 1dg1H1 ILE 199 HA -0.51 0.07 0.57 -0.75 4.18 3.56 1dg1H1 ILE 199 HB 0.10 0.20 0.09 -0.04 1.89 2.25 1dg1H1 ILE 199 HG12 0.14 -0.00 -0.11 -0.04 1.49 1.47 1dg1H1 ILE 199 HG13 0.18 -0.06 -0.05 -0.04 1.21 1.24 1dg1H1 ILE 199 HG23 0.08 0.03 -0.18 -0.04 0.93 0.82 1dg1H1 ILE 199 HD13 0.18 -0.04 -0.15 -0.04 0.88 0.83 1dg1H1 PRO 200 HA -0.06 0.10 0.45 -0.51 4.44 4.42 1dg1H1 PRO 200 HB2 -0.04 0.01 0.00 -0.04 2.28 2.22 1dg1H1 PRO 200 HB3 -0.12 0.01 0.06 -0.04 2.02 1.93 1dg1H1 PRO 200 HG2 -0.01 0.02 -0.08 -0.04 2.03 1.92 1dg1H1 PRO 200 HG3 -0.11 -0.02 0.04 -0.04 2.03 1.90 1dg1H1 PRO 200 HD2 -0.92 0.02 0.24 -0.04 3.68 2.98 1dg1H1 PRO 200 HD3 -0.78 0.35 0.24 -0.04 3.65 3.42 1dg1H1 GLU 201 H -0.01 0.03 0.11 -0.55 8.60 8.19 1dg1H1 GLU 201 HA 0.01 0.09 0.35 -0.75 4.29 3.98 1dg1H1 GLU 201 HB2 0.00 -0.02 0.14 -0.04 2.09 2.17 1dg1H1 GLU 201 HB3 0.01 -0.08 0.15 -0.04 1.99 2.03 1dg1H1 GLU 201 HG2 0.01 -0.11 0.01 -0.04 2.34 2.21 1dg1H1 GLU 201 HG3 0.01 0.30 -0.12 -0.04 2.34 2.49 1dg1H1 PRO 202 HA 0.06 0.08 0.57 -0.51 4.44 4.64 1dg1H1 PRO 202 HB2 0.06 0.03 0.06 -0.04 2.28 2.38 1dg1H1 PRO 202 HB3 0.07 0.04 0.18 -0.04 2.02 2.26 1dg1H1 PRO 202 HG2 0.04 -0.06 0.08 -0.04 2.03 2.05 1dg1H1 PRO 202 HG3 0.05 0.11 0.19 -0.04 2.03 2.34 1dg1H1 PRO 202 HD2 0.01 -0.03 0.20 -0.04 3.68 3.83 1dg1H1 PRO 202 HD3 0.03 0.26 0.18 -0.04 3.65 4.07 1dg1H1 GLU 203 H 0.04 0.14 0.15 -0.55 8.60 8.38 1dg1H1 GLU 203 HA 0.02 0.09 0.66 -0.75 4.29 4.31 1dg1H1 GLU 203 HB2 0.03 -0.00 0.10 -0.04 2.09 2.18 1dg1H1 GLU 203 HB3 0.02 0.04 -0.12 -0.04 1.99 1.90 1dg1H1 GLU 203 HG2 0.03 0.01 -0.02 -0.04 2.34 2.31 1dg1H1 GLU 203 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 1dg1H1 ARG 204 H 0.02 0.12 0.17 -0.55 8.46 8.22 1dg1H1 ARG 204 HA 0.01 0.17 0.57 -0.75 4.34 4.34 1dg1H1 ARG 204 HB2 0.01 0.12 0.13 -0.04 1.90 2.12 1dg1H1 ARG 204 HB3 0.01 -0.09 0.09 -0.04 1.80 1.77 1dg1H1 ARG 204 HG2 0.00 -0.22 0.07 -0.04 1.67 1.48 1dg1H1 ARG 204 HG3 -0.01 0.10 0.11 -0.04 1.67 1.83 1dg1H1 ARG 204 HD2 -0.00 0.07 0.03 -0.04 3.22 3.27 1dg1H1 ARG 204 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 1dg1H1 ALA 205 H 0.01 0.21 0.20 -0.55 8.40 8.28 1dg1H1 ALA 205 HA 0.01 0.14 0.42 -0.75 4.34 4.16 1dg1H1 ALA 205 HB3 0.01 0.05 0.18 -0.04 1.41 1.61 1dg1H1 ILE 206 H 0.01 0.09 -0.20 -0.55 8.25 7.60 1dg1H1 ILE 206 HA 0.03 0.06 0.42 -0.75 4.18 3.94 1dg1H1 ILE 206 HB 0.02 0.01 0.08 -0.04 1.89 1.95 1dg1H1 ILE 206 HG12 0.02 0.05 -0.11 -0.04 1.49 1.41 1dg1H1 ILE 206 HG13 0.03 -0.00 0.01 -0.04 1.21 1.20 1dg1H1 ILE 206 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.80 1dg1H1 ILE 206 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.80 1dg1H1 ASP 207 H 0.02 0.47 -0.47 -0.55 8.40 7.87 1dg1H1 ASP 207 HA 0.02 0.05 0.57 -0.75 4.63 4.51 1dg1H1 ASP 207 HB2 0.02 0.16 0.04 -0.04 2.71 2.89 1dg1H1 ASP 207 HB3 0.02 -0.02 0.07 -0.04 2.70 2.72 1dg1H1 LYS 208 H 0.03 0.26 -0.23 -0.55 8.42 7.92 1dg1H1 LYS 208 HA 0.02 0.09 0.59 -0.75 4.32 4.27 1dg1H1 LYS 208 HB2 0.02 0.04 0.14 -0.04 1.87 2.03 1dg1H1 LYS 208 HB3 0.02 0.02 0.10 -0.04 1.79 1.89 1dg1H1 LYS 208 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.35 1dg1H1 LYS 208 HG3 0.02 0.06 -0.12 -0.04 1.46 1.38 1dg1H1 LYS 208 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 1dg1H1 LYS 208 HD3 0.01 0.02 -0.01 -0.04 1.68 1.67 1dg1H1 LYS 208 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 1dg1H1 LYS 208 HE3 0.02 0.07 -0.26 -0.04 2.99 2.79 1dg1H1 PRO 209 HA 0.07 0.01 0.48 -0.51 4.44 4.49 1dg1H1 PRO 209 HB2 0.02 0.04 -0.04 -0.04 2.28 2.26 1dg1H1 PRO 209 HB3 0.05 -0.02 0.10 -0.04 2.02 2.10 1dg1H1 PRO 209 HG2 0.02 0.07 0.08 -0.04 2.03 2.16 1dg1H1 PRO 209 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 1dg1H1 PRO 209 HD2 0.02 0.10 0.15 -0.04 3.68 3.90 1dg1H1 PRO 209 HD3 0.02 0.13 0.21 -0.04 3.65 3.97 1dg1H1 PHE 210 H 0.20 0.05 0.16 -0.55 8.34 8.20 1dg1H1 PHE 210 HA 0.00 0.39 0.47 -0.75 4.62 4.73 1dg1H1 PHE 210 HB2 0.00 0.09 0.01 -0.04 3.15 3.21 1dg1H1 PHE 210 HB3 0.00 -0.10 0.08 -0.04 3.06 3.00 1dg1H1 PHE 210 HD2 0.00 0.01 -0.37 -0.04 7.28 6.88 1dg1H1 PHE 210 HE2 0.00 -0.03 -0.28 -0.04 7.38 7.03 1dg1H1 PHE 210 HZ 0.00 -0.03 -0.21 -0.04 7.32 7.05 1dg1H1 LEU 211 H -0.49 0.45 0.19 -0.55 8.37 7.97 1dg1H1 LEU 211 HA -0.48 0.24 0.65 -0.75 4.35 4.00 1dg1H1 LEU 211 HB2 -0.14 0.13 -0.20 -0.04 1.64 1.39 1dg1H1 LEU 211 HB3 -0.16 -0.12 0.10 -0.04 1.64 1.42 1dg1H1 LEU 211 HG -0.17 -0.03 -0.18 -0.04 1.64 1.22 1dg1H1 LEU 211 HD13 -0.10 0.01 -0.08 -0.04 0.93 0.72 1dg1H1 LEU 211 HD23 -0.07 -0.00 -0.09 -0.04 0.89 0.69 1dg1H1 LEU 212 H -0.47 0.61 0.16 -0.55 8.37 8.12 1dg1H1 LEU 212 HA -0.18 0.19 0.85 -0.75 4.35 4.47 1dg1H1 LEU 212 HB2 -0.17 -0.02 -0.19 -0.04 1.64 1.22 1dg1H1 LEU 212 HB3 -0.12 -0.08 0.03 -0.04 1.64 1.43 1dg1H1 LEU 212 HG -0.00 0.11 -0.58 -0.04 1.64 1.13 1dg1H1 LEU 212 HD13 0.05 0.04 -0.60 -0.04 0.93 0.38 1dg1H1 LEU 212 HD23 0.14 -0.03 -0.31 -0.04 0.89 0.66 1dg1H1 PRO 213 HA -0.05 0.08 0.57 -0.51 4.44 4.53 1dg1H1 PRO 213 HB2 -0.02 -0.02 0.06 -0.04 2.28 2.26 1dg1H1 PRO 213 HB3 -0.03 0.03 0.01 -0.04 2.02 1.99 1dg1H1 PRO 213 HG2 -0.03 0.06 0.07 -0.04 2.03 2.09 1dg1H1 PRO 213 HG3 -0.05 0.04 -0.01 -0.04 2.03 1.97 1dg1H1 PRO 213 HD2 -0.04 0.22 0.26 -0.04 3.68 4.08 1dg1H1 PRO 213 HD3 -0.09 0.08 0.13 -0.04 3.65 3.73 1dg1H1 ILE 214 H -0.03 0.60 0.38 -0.55 8.25 8.64 1dg1H1 ILE 214 HA -0.00 0.06 0.44 -0.75 4.18 3.93 1dg1H1 ILE 214 HB -0.03 0.05 0.17 -0.04 1.89 2.04 1dg1H1 ILE 214 HG12 0.00 -0.06 -0.11 -0.04 1.49 1.28 1dg1H1 ILE 214 HG13 -0.02 0.07 -0.03 -0.04 1.21 1.18 1dg1H1 ILE 214 HG23 -0.03 -0.03 -0.23 -0.04 0.93 0.59 1dg1H1 ILE 214 HD13 -0.01 -0.03 -0.24 -0.04 0.88 0.55 1dg1H1 GLU 215 H 0.01 0.63 0.43 -0.55 8.60 9.12 1dg1H1 GLU 215 HA 0.00 0.10 0.62 -0.75 4.29 4.26 1dg1H1 GLU 215 HB2 0.03 0.06 0.10 -0.04 2.09 2.24 1dg1H1 GLU 215 HB3 0.03 -0.12 -0.12 -0.04 1.99 1.75 1dg1H1 GLU 215 HG2 0.04 -0.07 -0.08 -0.04 2.34 2.20 1dg1H1 GLU 215 HG3 0.03 0.00 -0.01 -0.04 2.34 2.33 1dg1H1 ASP 216 H -0.01 0.24 0.24 -0.55 8.40 8.33 1dg1H1 ASP 216 HA -0.13 0.16 0.53 -0.75 4.63 4.43 1dg1H1 ASP 216 HB2 0.00 0.04 -0.24 -0.04 2.71 2.47 1dg1H1 ASP 216 HB3 -0.01 -0.07 -0.08 -0.04 2.70 2.50 1dg1H1 VAL 217 H -0.47 0.25 0.19 -0.55 8.24 7.66 1dg1H1 VAL 217 HA -0.18 0.34 1.06 -0.75 4.13 4.60 1dg1H1 VAL 217 HB -0.11 0.04 -0.12 -0.04 2.12 1.89 1dg1H1 VAL 217 HG13 -0.17 0.02 0.01 -0.04 0.97 0.79 1dg1H1 VAL 217 HG23 -0.07 -0.01 -0.11 -0.04 0.95 0.71 1dg1H1 PHE 218 H 0.02 0.57 0.36 -0.55 8.34 8.74 1dg1H1 PHE 218 HA -0.01 0.15 0.73 -0.75 4.62 4.73 1dg1H1 PHE 218 HB2 -0.01 -0.02 -0.04 -0.04 3.15 3.04 1dg1H1 PHE 218 HB3 -0.01 -0.02 0.12 -0.04 3.06 3.10 1dg1H1 PHE 218 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.16 1dg1H1 PHE 218 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.22 1dg1H1 PHE 218 HZ -0.01 0.01 -0.07 -0.04 7.32 7.21 1dg1H1 SER 219 H 0.17 0.29 0.20 -0.55 8.46 8.57 1dg1H1 SER 219 HA 0.06 0.21 0.92 -0.75 4.49 4.93 1dg1H1 SER 219 HB2 0.03 0.02 -0.08 -0.04 3.95 3.87 1dg1H1 SER 219 HB3 0.03 -0.04 -0.08 -0.04 3.93 3.80 1dg1H1 ILE 220 H 0.03 0.86 0.25 -0.55 8.25 8.83 1dg1H1 ILE 220 HA 0.01 0.13 0.87 -0.75 4.18 4.43 1dg1H1 ILE 220 HB 0.01 0.01 0.00 -0.04 1.89 1.87 1dg1H1 ILE 220 HG12 0.00 0.07 -0.22 -0.04 1.49 1.29 1dg1H1 ILE 220 HG13 0.03 -0.03 -0.32 -0.04 1.21 0.86 1dg1H1 ILE 220 HG23 -0.01 0.03 0.00 -0.04 0.93 0.92 1dg1H1 ILE 220 HD13 -0.02 0.00 -0.14 -0.04 0.88 0.69 1dg1H1 SER 221 H 0.00 0.17 0.12 -0.55 8.46 8.21 1dg1H1 SER 221 HA 0.01 0.03 0.50 -0.75 4.49 4.27 1dg1H1 SER 221 HB2 0.00 0.05 0.02 -0.04 3.95 3.98 1dg1H1 SER 221 HB3 0.00 0.03 0.11 -0.04 3.93 4.04 1dg1H1 GLY 222 H 0.00 0.14 0.16 -0.55 8.43 8.19 1dg1H1 GLY 222 HA2 0.00 0.02 0.41 -0.51 4.01 3.93 1dg1H1 GLY 222 HA3 -0.00 0.13 0.44 -0.51 4.01 4.07 1dg1H1 ARG 223 H 0.00 0.42 -0.65 -0.55 8.46 7.68 1dg1H1 ARG 223 HA 0.00 0.10 0.45 -0.75 4.34 4.14 1dg1H1 ARG 223 HB2 0.00 -0.03 -0.08 -0.04 1.90 1.75 1dg1H1 ARG 223 HB3 0.00 -0.01 -0.05 -0.04 1.80 1.70 1dg1H1 ARG 223 HG2 -0.00 0.01 -0.04 -0.04 1.67 1.60 1dg1H1 ARG 223 HG3 -0.00 0.08 0.01 -0.04 1.67 1.72 1dg1H1 ARG 223 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.14 1dg1H1 ARG 223 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.08 1dg1H1 GLY 224 H 0.01 0.36 -0.14 -0.55 8.43 8.12 1dg1H1 GLY 224 HA2 0.01 -0.05 0.32 -0.51 4.01 3.77 1dg1H1 GLY 224 HA3 0.01 0.25 0.82 -0.51 4.01 4.58 1dg1H1 THR 225 H 0.01 0.34 0.30 -0.55 8.28 8.38 1dg1H1 THR 225 HA 0.04 0.12 0.94 -0.75 4.39 4.73 1dg1H1 THR 225 HB 0.01 0.07 0.11 -0.04 4.32 4.47 1dg1H1 THR 225 HG23 0.00 0.04 -0.25 -0.04 1.22 0.98 1dg1H1 VAL 226 H 0.08 0.43 0.17 -0.55 8.24 8.37 1dg1H1 VAL 226 HA 0.05 0.38 0.83 -0.75 4.13 4.64 1dg1H1 VAL 226 HB 0.21 -0.11 -0.02 -0.04 2.12 2.16 1dg1H1 VAL 226 HG13 0.09 0.00 -0.40 -0.04 0.97 0.61 1dg1H1 VAL 226 HG23 0.05 0.00 -0.28 -0.04 0.95 0.68 1dg1H1 VAL 227 H 0.05 0.55 0.25 -0.55 8.24 8.54 1dg1H1 VAL 227 HA 0.01 0.28 1.09 -0.75 4.13 4.76 1dg1H1 VAL 227 HB 0.01 0.07 0.05 -0.04 2.12 2.21 1dg1H1 VAL 227 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.73 1dg1H1 VAL 227 HG23 0.05 0.01 0.00 -0.04 0.95 0.98 1dg1H1 THR 228 H 0.05 0.53 0.31 -0.55 8.28 8.62 1dg1H1 THR 228 HA 0.08 0.26 1.18 -0.75 4.39 5.15 1dg1H1 THR 228 HB 0.09 0.07 0.14 -0.04 4.32 4.58 1dg1H1 THR 228 HG23 0.20 -0.01 -0.15 -0.04 1.22 1.21 1dg1H1 GLY 229 H 0.06 0.47 0.30 -0.55 8.43 8.72 1dg1H1 GLY 229 HA2 0.04 -0.01 0.35 -0.51 4.01 3.87 1dg1H1 GLY 229 HA3 0.03 0.30 0.66 -0.51 4.01 4.49 1dg1H1 ARG 230 H 0.02 0.23 0.16 -0.55 8.46 8.32 1dg1H1 ARG 230 HA 0.04 0.20 0.81 -0.75 4.34 4.64 1dg1H1 ARG 230 HB2 0.03 -0.06 0.01 -0.04 1.90 1.83 1dg1H1 ARG 230 HB3 0.02 0.00 0.08 -0.04 1.80 1.86 1dg1H1 ARG 230 HG2 0.02 0.09 -0.36 -0.04 1.67 1.38 1dg1H1 ARG 230 HG3 0.03 0.02 -0.34 -0.04 1.67 1.33 1dg1H1 ARG 230 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.09 1dg1H1 ARG 230 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.13 1dg1H1 VAL 231 H 0.05 0.65 0.17 -0.55 8.24 8.57 1dg1H1 VAL 231 HA 0.00 0.06 0.51 -0.75 4.13 3.95 1dg1H1 VAL 231 HB 0.08 -0.10 -0.14 -0.04 2.12 1.93 1dg1H1 VAL 231 HG13 0.18 -0.00 -0.40 -0.04 0.97 0.70 1dg1H1 VAL 231 HG23 0.17 0.03 -0.16 -0.04 0.95 0.95 1dg1H1 GLU 232 H -0.08 0.43 0.41 -0.55 8.60 8.82 1dg1H1 GLU 232 HA -0.01 0.02 0.53 -0.75 4.29 4.08 1dg1H1 GLU 232 HB2 -0.08 0.04 0.17 -0.04 2.09 2.18 1dg1H1 GLU 232 HB3 -0.03 -0.01 -0.01 -0.04 1.99 1.90 1dg1H1 GLU 232 HG2 -0.05 0.07 0.12 -0.04 2.34 2.43 1dg1H1 GLU 232 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.23 1dg1H1 ARG 233 H -0.07 0.29 0.19 -0.55 8.46 8.31 1dg1H1 ARG 233 HA 0.02 0.03 0.51 -0.75 4.34 4.15 1dg1H1 ARG 233 HB2 0.01 0.13 0.06 -0.04 1.90 2.06 1dg1H1 ARG 233 HB3 -0.00 0.01 -0.02 -0.04 1.80 1.74 1dg1H1 ARG 233 HG2 -0.05 -0.17 -0.09 -0.04 1.67 1.32 1dg1H1 ARG 233 HG3 -0.03 0.39 -0.13 -0.04 1.67 1.86 1dg1H1 ARG 233 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.12 1dg1H1 ARG 233 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 1dg1H1 GLY 234 H 0.05 0.36 0.03 -0.55 8.43 8.33 1dg1H1 GLY 234 HA2 0.08 0.35 0.27 -0.51 4.01 4.19 1dg1H1 GLY 234 HA3 0.15 -0.04 0.16 -0.51 4.01 3.77 1dg1H1 ILE 235 H 0.13 0.26 0.19 -0.55 8.25 8.28 1dg1H1 ILE 235 HA 0.08 0.31 0.83 -0.75 4.18 4.64 1dg1H1 ILE 235 HB 0.00 -0.02 0.01 -0.04 1.89 1.85 1dg1H1 ILE 235 HG12 0.03 -0.05 0.02 -0.04 1.49 1.45 1dg1H1 ILE 235 HG13 0.04 0.05 -0.44 -0.04 1.21 0.82 1dg1H1 ILE 235 HG23 -0.02 -0.01 -0.29 -0.04 0.93 0.57 1dg1H1 ILE 235 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 1dg1H1 ILE 236 H -0.15 0.51 0.28 -0.55 8.25 8.33 1dg1H1 ILE 236 HA -0.51 0.17 0.86 -0.75 4.18 3.95 1dg1H1 ILE 236 HB -2.14 0.03 -0.06 -0.04 1.89 -0.32 1dg1H1 ILE 236 HG12 -0.38 -0.04 -0.12 -0.04 1.49 0.91 1dg1H1 ILE 236 HG13 -0.29 0.03 -0.27 -0.04 1.21 0.64 1dg1H1 ILE 236 HG23 -0.19 0.00 0.00 -0.04 0.93 0.70 1dg1H1 ILE 236 HD13 -0.46 0.00 -0.03 -0.04 0.88 0.35 1dg1H1 LYS 237 H -0.17 0.23 0.15 -0.55 8.42 8.07 1dg1H1 LYS 237 HA -0.08 0.20 1.09 -0.75 4.32 4.77 1dg1H1 LYS 237 HB2 -0.06 -0.01 0.04 -0.04 1.87 1.79 1dg1H1 LYS 237 HB3 -0.05 0.08 0.07 -0.04 1.79 1.86 1dg1H1 LYS 237 HG2 -0.05 0.00 -0.23 -0.04 1.46 1.15 1dg1H1 LYS 237 HG3 -0.06 0.01 -0.30 -0.04 1.46 1.07 1dg1H1 LYS 237 HD2 -0.02 0.02 -0.09 -0.04 1.69 1.55 1dg1H1 LYS 237 HD3 -0.03 0.01 -0.05 -0.04 1.68 1.57 1dg1H1 LYS 237 HE2 -0.02 -0.04 -0.11 -0.04 2.99 2.78 1dg1H1 LYS 237 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.87 1dg1H1 VAL 238 H -0.05 0.64 0.24 -0.55 8.24 8.53 1dg1H1 VAL 238 HA -0.05 -0.10 0.26 -0.75 4.13 3.49 1dg1H1 VAL 238 HB -0.03 0.01 0.13 -0.04 2.12 2.19 1dg1H1 VAL 238 HG13 -0.02 -0.02 -0.27 -0.04 0.97 0.62 1dg1H1 VAL 238 HG23 -0.03 0.05 -0.01 -0.04 0.95 0.92 1dg1H1 GLY 239 H -0.03 0.39 0.10 -0.55 8.43 8.34 1dg1H1 GLY 239 HA2 -0.02 0.05 0.43 -0.51 4.01 3.96 1dg1H1 GLY 239 HA3 -0.02 0.07 0.62 -0.51 4.01 4.16 1dg1H1 GLU 240 H -0.05 0.29 -0.01 -0.55 8.60 8.28 1dg1H1 GLU 240 HA -0.02 0.21 1.08 -0.75 4.29 4.80 1dg1H1 GLU 240 HB2 -0.03 0.03 0.17 -0.04 2.09 2.21 1dg1H1 GLU 240 HB3 -0.04 0.02 0.02 -0.04 1.99 1.95 1dg1H1 GLU 240 HG2 -0.09 0.54 0.19 -0.04 2.34 2.94 1dg1H1 GLU 240 HG3 -0.10 -0.03 0.02 -0.04 2.34 2.18 1dg1H1 GLU 241 H -0.01 0.12 0.24 -0.55 8.60 8.40 1dg1H1 GLU 241 HA -0.01 0.17 0.85 -0.75 4.29 4.55 1dg1H1 GLU 241 HB2 0.00 -0.04 0.22 -0.04 2.09 2.23 1dg1H1 GLU 241 HB3 0.00 0.03 0.05 -0.04 1.99 2.04 1dg1H1 GLU 241 HG2 -0.00 0.05 0.04 -0.04 2.34 2.39 1dg1H1 GLU 241 HG3 -0.01 -0.03 0.11 -0.04 2.34 2.38 1dg1H1 VAL 242 H 0.01 0.67 0.37 -0.55 8.24 8.75 1dg1H1 VAL 242 HA 0.06 0.25 0.96 -0.75 4.13 4.65 1dg1H1 VAL 242 HB 0.01 0.00 -0.21 -0.04 2.12 1.88 1dg1H1 VAL 242 HG13 0.03 -0.03 -0.27 -0.04 0.97 0.66 1dg1H1 VAL 242 HG23 0.20 0.03 -0.14 -0.04 0.95 1.00 1dg1H1 GLU 243 H 0.07 0.68 0.29 -0.55 8.60 9.09 1dg1H1 GLU 243 HA 0.02 0.16 1.12 -0.75 4.29 4.83 1dg1H1 GLU 243 HB2 0.02 -0.04 -0.00 -0.04 2.09 2.03 1dg1H1 GLU 243 HB3 -0.00 0.12 -0.02 -0.04 1.99 2.05 1dg1H1 GLU 243 HG2 0.01 0.06 -0.01 -0.04 2.34 2.35 1dg1H1 GLU 243 HG3 0.02 -0.03 -0.07 -0.04 2.34 2.22 1dg1H1 ILE 244 H 0.00 0.47 -0.00 -0.55 8.25 8.17 1dg1H1 ILE 244 HA -0.00 0.22 0.74 -0.75 4.18 4.39 1dg1H1 ILE 244 HB -0.01 -0.10 0.13 -0.04 1.89 1.87 1dg1H1 ILE 244 HG12 -0.00 -0.00 -0.16 -0.04 1.49 1.28 1dg1H1 ILE 244 HG13 0.01 0.04 -0.21 -0.04 1.21 1.01 1dg1H1 ILE 244 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 1dg1H1 ILE 244 HD13 0.01 -0.06 -0.43 -0.04 0.88 0.35 1dg1H1 VAL 245 H -0.03 0.65 0.24 -0.55 8.24 8.55 1dg1H1 VAL 245 HA -0.04 0.16 1.05 -0.75 4.13 4.54 1dg1H1 VAL 245 HB -0.05 0.02 -0.04 -0.04 2.12 2.02 1dg1H1 VAL 245 HG13 -0.07 -0.01 -0.19 -0.04 0.97 0.66 1dg1H1 VAL 245 HG23 -0.03 0.02 -0.19 -0.04 0.95 0.71 1dg1H1 GLY 246 H -0.06 0.11 0.06 -0.55 8.43 7.99 1dg1H1 GLY 246 HA2 -0.08 -0.00 0.21 -0.51 4.01 3.63 1dg1H1 GLY 246 HA3 -0.07 0.15 0.77 -0.51 4.01 4.36 1dg1H1 ILE 247 H -0.05 0.73 0.24 -0.55 8.25 8.61 1dg1H1 ILE 247 HA -0.05 0.04 0.38 -0.75 4.18 3.80 1dg1H1 ILE 247 HB -0.06 0.02 0.05 -0.04 1.89 1.85 1dg1H1 ILE 247 HG12 -0.06 -0.05 -0.67 -0.04 1.49 0.67 1dg1H1 ILE 247 HG13 -0.06 0.01 -0.50 -0.04 1.21 0.62 1dg1H1 ILE 247 HG23 -0.14 -0.04 -0.18 -0.04 0.93 0.54 1dg1H1 ILE 247 HD13 -0.06 -0.00 -0.02 -0.04 0.88 0.76 1dg1H1 LYS 248 H -0.05 0.52 0.20 -0.55 8.42 8.53 1dg1H1 LYS 248 HA -0.03 0.16 0.82 -0.75 4.32 4.52 1dg1H1 LYS 248 HB2 -0.03 0.17 0.08 -0.04 1.87 2.05 1dg1H1 LYS 248 HB3 -0.03 -0.11 0.19 -0.04 1.79 1.79 1dg1H1 LYS 248 HG2 -0.06 -0.01 -0.10 -0.04 1.46 1.25 1dg1H1 LYS 248 HG3 -0.05 0.01 -0.01 -0.04 1.46 1.36 1dg1H1 LYS 248 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.58 1dg1H1 LYS 248 HD3 -0.04 -0.04 -0.06 -0.04 1.68 1.49 1dg1H1 LYS 248 HE2 -0.03 -0.02 0.05 -0.04 2.99 2.95 1dg1H1 LYS 248 HE3 -0.03 0.04 0.06 -0.04 2.99 3.02 1dg1H1 GLU 249 H -0.02 0.09 0.11 -0.55 8.60 8.23 1dg1H1 GLU 249 HA -0.03 0.04 0.61 -0.75 4.29 4.16 1dg1H1 GLU 249 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.11 1dg1H1 GLU 249 HB3 -0.02 -0.00 0.10 -0.04 1.99 2.02 1dg1H1 GLU 249 HG2 -0.02 0.14 -0.08 -0.04 2.34 2.35 1dg1H1 GLU 249 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.31 1dg1H1 THR 250 H -0.03 0.07 0.17 -0.55 8.28 7.93 1dg1H1 THR 250 HA -0.03 0.22 0.55 -0.75 4.39 4.38 1dg1H1 THR 250 HB -0.03 -0.06 0.20 -0.04 4.32 4.39 1dg1H1 THR 250 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.08 1dg1H1 GLN 251 H -0.02 0.46 0.41 -0.55 8.47 8.77 1dg1H1 GLN 251 HA -0.01 0.13 0.84 -0.75 4.36 4.56 1dg1H1 GLN 251 HB2 -0.01 -0.01 0.17 -0.04 2.15 2.26 1dg1H1 GLN 251 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.07 1dg1H1 GLN 251 HG2 -0.02 0.20 0.05 -0.04 2.40 2.59 1dg1H1 GLN 251 HG3 -0.02 -0.00 0.09 -0.04 2.39 2.42 1dg1H1 GLN 251 HE21 -0.01 -0.05 0.08 -0.04 6.97 6.95 1dg1H1 GLN 251 HE22 -0.01 0.11 0.04 -0.04 7.69 7.79 1dg1H1 LYS 252 H -0.00 0.33 0.27 -0.55 8.42 8.46 1dg1H1 LYS 252 HA 0.01 0.16 0.99 -0.75 4.32 4.72 1dg1H1 LYS 252 HB2 0.00 0.03 -0.09 -0.04 1.87 1.77 1dg1H1 LYS 252 HB3 -0.00 -0.05 0.03 -0.04 1.79 1.73 1dg1H1 LYS 252 HG2 0.00 -0.06 -0.07 -0.04 1.46 1.29 1dg1H1 LYS 252 HG3 0.00 0.17 -0.01 -0.04 1.46 1.58 1dg1H1 LYS 252 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1dg1H1 LYS 252 HD3 0.01 -0.00 -0.10 -0.04 1.68 1.54 1dg1H1 LYS 252 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.90 1dg1H1 LYS 252 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1dg1H1 SER 253 H 0.01 0.82 0.42 -0.55 8.46 9.16 1dg1H1 SER 253 HA 0.00 0.12 0.50 -0.75 4.49 4.36 1dg1H1 SER 253 HB2 0.00 0.23 0.19 -0.04 3.95 4.33 1dg1H1 SER 253 HB3 0.00 0.04 -0.18 -0.04 3.93 3.75 1dg1H1 THR 254 H 0.00 0.30 0.27 -0.55 8.28 8.30 1dg1H1 THR 254 HA -0.01 0.20 1.06 -0.75 4.39 4.89 1dg1H1 THR 254 HB -0.01 -0.07 0.04 -0.04 4.32 4.24 1dg1H1 THR 254 HG23 -0.01 0.08 -0.32 -0.04 1.22 0.92 1dg1H1 CYS 255 H -0.03 0.73 0.29 -0.55 8.50 8.95 1dg1H1 CYS 255 HA -0.02 0.25 0.67 -0.75 4.58 4.73 1dg1H1 CYS 255 HB2 -0.08 0.02 0.08 -0.04 2.97 2.95 1dg1H1 CYS 255 HB3 -0.07 0.01 0.24 -0.04 2.97 3.11 1dg1H1 THR 256 H -0.01 0.67 0.42 -0.55 8.28 8.81 1dg1H1 THR 256 HA -0.01 0.12 0.90 -0.75 4.39 4.64 1dg1H1 THR 256 HB -0.00 0.03 -0.04 -0.04 4.32 4.27 1dg1H1 THR 256 HG23 -0.01 -0.01 0.11 -0.04 1.22 1.28 1dg1H1 GLY 257 H -0.02 0.16 0.17 -0.55 8.43 8.20 1dg1H1 GLY 257 HA2 -0.01 0.11 0.39 -0.51 4.01 3.98 1dg1H1 GLY 257 HA3 -0.00 0.12 0.42 -0.51 4.01 4.03 1dg1H1 VAL 258 H -0.01 0.39 0.14 -0.55 8.24 8.21 1dg1H1 VAL 258 HA 0.01 0.26 0.90 -0.75 4.13 4.54 1dg1H1 VAL 258 HB -0.01 0.02 -0.15 -0.04 2.12 1.93 1dg1H1 VAL 258 HG13 0.01 0.01 -0.29 -0.04 0.97 0.66 1dg1H1 VAL 258 HG23 -0.04 -0.02 -0.37 -0.04 0.95 0.47 1dg1H1 GLU 259 H 0.02 0.69 0.28 -0.55 8.60 9.04 1dg1H1 GLU 259 HA 0.02 0.35 1.02 -0.75 4.29 4.93 1dg1H1 GLU 259 HB2 0.01 0.00 -0.04 -0.04 2.09 2.02 1dg1H1 GLU 259 HB3 0.00 -0.14 -0.22 -0.04 1.99 1.59 1dg1H1 GLU 259 HG2 0.00 0.09 -0.24 -0.04 2.34 2.15 1dg1H1 GLU 259 HG3 0.00 -0.03 -0.29 -0.04 2.34 1.98 1dg1H1 MET 260 H 0.04 0.57 -0.09 -0.55 8.47 8.46 1dg1H1 MET 260 HA 0.07 0.15 0.82 -0.75 4.52 4.80 1dg1H1 MET 260 HB2 0.04 -0.02 -0.24 -0.04 2.15 1.89 1dg1H1 MET 260 HB3 0.05 0.00 0.15 -0.04 2.03 2.20 1dg1H1 MET 260 HG2 0.07 -0.03 0.00 -0.04 2.63 2.62 1dg1H1 MET 260 HG3 0.06 0.25 0.14 -0.04 2.56 2.97 1dg1H1 MET 260 HE3 0.02 -0.01 0.00 -0.04 2.10 2.07 1dg1H1 PHE 261 H 0.08 0.16 -0.01 -0.55 8.34 8.01 1dg1H1 PHE 261 HA -0.02 0.02 0.33 -0.75 4.62 4.20 1dg1H1 PHE 261 HB2 -0.01 0.02 -0.08 -0.04 3.15 3.04 1dg1H1 PHE 261 HB3 -0.01 0.14 0.16 -0.04 3.06 3.31 1dg1H1 PHE 261 HD2 -0.01 0.01 -0.00 -0.04 7.28 7.23 1dg1H1 PHE 261 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.31 1dg1H1 PHE 261 HZ -0.02 -0.00 -0.01 -0.04 7.32 7.25 1dg1H1 ARG 262 H -0.04 0.07 -0.12 -0.55 8.46 7.81 1dg1H1 ARG 262 HA -0.01 -0.01 0.26 -0.75 4.34 3.82 1dg1H1 ARG 262 HB2 0.15 0.24 0.16 -0.04 1.90 2.42 1dg1H1 ARG 262 HB3 0.04 -0.03 0.05 -0.04 1.80 1.82 1dg1H1 ARG 262 HG2 -0.13 -0.06 -0.13 -0.04 1.67 1.31 1dg1H1 ARG 262 HG3 0.01 0.02 -0.47 -0.04 1.67 1.19 1dg1H1 ARG 262 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.13 1dg1H1 ARG 262 HD3 -0.04 -0.02 -0.06 -0.04 3.22 3.05 1dg1H1 LYS 263 H 0.11 0.58 -0.86 -0.55 8.42 7.69 1dg1H1 LYS 263 HA 0.04 0.02 0.52 -0.75 4.32 4.15 1dg1H1 LYS 263 HB2 0.06 0.06 0.14 -0.04 1.87 2.08 1dg1H1 LYS 263 HB3 0.05 0.05 0.15 -0.04 1.79 1.99 1dg1H1 LYS 263 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 1dg1H1 LYS 263 HG3 0.02 0.08 -0.20 -0.04 1.46 1.32 1dg1H1 LYS 263 HD2 0.02 -0.04 0.09 -0.04 1.69 1.73 1dg1H1 LYS 263 HD3 0.02 -0.01 0.04 -0.04 1.68 1.68 1dg1H1 LYS 263 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1dg1H1 LYS 263 HE3 0.01 0.07 0.03 -0.04 2.99 3.05 1dg1H1 LEU 264 H 0.02 0.14 0.23 -0.55 8.37 8.21 1dg1H1 LEU 264 HA 0.01 0.14 0.80 -0.75 4.35 4.55 1dg1H1 LEU 264 HB2 0.00 -0.04 0.14 -0.04 1.64 1.71 1dg1H1 LEU 264 HB3 0.00 0.05 0.06 -0.04 1.64 1.71 1dg1H1 LEU 264 HG 0.00 -0.03 -0.07 -0.04 1.64 1.51 1dg1H1 LEU 264 HD13 0.01 0.00 0.12 -0.04 0.93 1.02 1dg1H1 LEU 264 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1dg1H1 LEU 265 H 0.01 0.81 0.41 -0.55 8.37 9.05 1dg1H1 LEU 265 HA 0.00 0.14 0.87 -0.75 4.35 4.62 1dg1H1 LEU 265 HB2 0.00 -0.01 -0.07 -0.04 1.64 1.52 1dg1H1 LEU 265 HB3 0.00 -0.03 0.14 -0.04 1.64 1.71 1dg1H1 LEU 265 HG 0.02 0.08 -0.26 -0.04 1.64 1.43 1dg1H1 LEU 265 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 1dg1H1 LEU 265 HD23 0.01 0.05 -0.26 -0.04 0.89 0.65 1dg1H1 ASP 266 H -0.01 0.16 0.19 -0.55 8.40 8.20 1dg1H1 ASP 266 HA -0.01 0.12 0.66 -0.75 4.63 4.64 1dg1H1 ASP 266 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 1dg1H1 ASP 266 HB3 -0.01 0.01 0.08 -0.04 2.70 2.73 1dg1H1 GLU 267 H -0.01 0.15 0.07 -0.55 8.60 8.26 1dg1H1 GLU 267 HA -0.05 0.17 0.69 -0.75 4.29 4.35 1dg1H1 GLU 267 HB2 -0.04 0.12 -0.03 -0.04 2.09 2.10 1dg1H1 GLU 267 HB3 -0.03 0.01 -0.16 -0.04 1.99 1.76 1dg1H1 GLU 267 HG2 -0.01 -0.17 -0.05 -0.04 2.34 2.06 1dg1H1 GLU 267 HG3 -0.01 0.01 -0.27 -0.04 2.34 2.03 1dg1H1 GLY 268 H -0.06 0.65 0.28 -0.55 8.43 8.75 1dg1H1 GLY 268 HA2 0.02 0.15 0.89 -0.51 4.01 4.55 1dg1H1 GLY 268 HA3 0.02 -0.00 0.25 -0.51 4.01 3.77 1dg1H1 ARG 269 H 0.03 0.16 0.10 -0.55 8.46 8.20 1dg1H1 ARG 269 HA 0.05 0.26 1.08 -0.75 4.34 4.98 1dg1H1 ARG 269 HB2 0.02 -0.04 0.03 -0.04 1.90 1.87 1dg1H1 ARG 269 HB3 0.03 0.11 -0.03 -0.04 1.80 1.86 1dg1H1 ARG 269 HG2 0.02 0.06 -0.07 -0.04 1.67 1.64 1dg1H1 ARG 269 HG3 0.01 -0.08 -0.21 -0.04 1.67 1.35 1dg1H1 ARG 269 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 1dg1H1 ARG 269 HD3 0.01 0.04 -0.04 -0.04 3.22 3.20 1dg1H1 ALA 270 H 0.06 0.39 0.16 -0.55 8.40 8.46 1dg1H1 ALA 270 HA 0.05 0.06 0.06 -0.75 4.34 3.76 1dg1H1 ALA 270 HB3 0.03 0.03 -0.08 -0.04 1.41 1.34 1dg1H1 GLY 271 H 0.03 0.79 0.22 -0.55 8.43 8.92 1dg1H1 GLY 271 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 1dg1H1 GLY 271 HA3 0.01 0.08 0.67 -0.51 4.01 4.26 1dg1H1 GLU 272 H 0.04 0.49 -0.22 -0.55 8.60 8.37 1dg1H1 GLU 272 HA 0.03 0.12 0.78 -0.75 4.29 4.47 1dg1H1 GLU 272 HB2 0.05 0.10 0.11 -0.04 2.09 2.30 1dg1H1 GLU 272 HB3 0.04 -0.05 -0.08 -0.04 1.99 1.85 1dg1H1 GLU 272 HG2 0.02 -0.00 -0.07 -0.04 2.34 2.25 1dg1H1 GLU 272 HG3 0.03 0.20 -0.08 -0.04 2.34 2.44 1dg1H1 ASN 273 H 0.04 0.18 0.16 -0.55 8.53 8.36 1dg1H1 ASN 273 HA 0.05 0.24 0.85 -0.75 4.76 5.14 1dg1H1 ASN 273 HB2 0.04 -0.03 0.21 -0.04 2.88 3.06 1dg1H1 ASN 273 HB3 0.05 -0.02 0.04 -0.04 2.79 2.82 1dg1H1 ASN 273 HD21 0.03 0.03 -0.04 -0.04 7.03 7.01 1dg1H1 ASN 273 HD22 0.03 0.01 0.04 -0.04 7.74 7.77 1dg1H1 VAL 274 H 0.06 0.46 0.25 -0.55 8.24 8.47 1dg1H1 VAL 274 HA 0.05 0.24 1.04 -0.75 4.13 4.70 1dg1H1 VAL 274 HB 0.05 -0.05 0.07 -0.04 2.12 2.14 1dg1H1 VAL 274 HG13 0.05 -0.02 -0.30 -0.04 0.97 0.65 1dg1H1 VAL 274 HG23 0.08 0.00 -0.21 -0.04 0.95 0.79 1dg1H1 GLY 275 H 0.04 0.47 0.28 -0.55 8.43 8.67 1dg1H1 GLY 275 HA2 0.07 0.27 0.84 -0.51 4.01 4.68 1dg1H1 GLY 275 HA3 0.05 -0.07 0.24 -0.51 4.01 3.73 1dg1H1 VAL 276 H 0.06 0.70 0.24 -0.55 8.24 8.69 1dg1H1 VAL 276 HA 0.02 0.23 1.09 -0.75 4.13 4.72 1dg1H1 VAL 276 HB 0.07 0.02 0.07 -0.04 2.12 2.24 1dg1H1 VAL 276 HG13 0.00 0.02 -0.12 -0.04 0.97 0.82 1dg1H1 VAL 276 HG23 0.08 -0.00 -0.17 -0.04 0.95 0.81 1dg1H1 LEU 277 H 0.01 0.63 0.27 -0.55 8.37 8.73 1dg1H1 LEU 277 HA 0.02 0.29 0.76 -0.75 4.35 4.66 1dg1H1 LEU 277 HB2 0.00 -0.18 -0.04 -0.04 1.64 1.39 1dg1H1 LEU 277 HB3 0.01 0.17 -0.15 -0.04 1.64 1.63 1dg1H1 LEU 277 HG 0.01 -0.06 -0.30 -0.04 1.64 1.25 1dg1H1 LEU 277 HD13 0.00 -0.00 -0.18 -0.04 0.93 0.71 1dg1H1 LEU 277 HD23 0.02 0.02 -0.37 -0.04 0.89 0.52 1dg1H1 LEU 278 H 0.02 0.72 0.31 -0.55 8.37 8.87 1dg1H1 LEU 278 HA 0.01 0.27 0.94 -0.75 4.35 4.82 1dg1H1 LEU 278 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 1dg1H1 LEU 278 HB3 0.01 0.01 -0.13 -0.04 1.64 1.49 1dg1H1 LEU 278 HG 0.03 0.03 -0.33 -0.04 1.64 1.32 1dg1H1 LEU 278 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.71 1dg1H1 LEU 278 HD23 0.03 0.02 -0.28 -0.04 0.89 0.62 1dg1H1 ARG 279 H 0.00 0.57 0.28 -0.55 8.46 8.76 1dg1H1 ARG 279 HA 0.00 0.08 0.82 -0.75 4.34 4.49 1dg1H1 ARG 279 HB2 -0.00 0.05 0.07 -0.04 1.90 1.98 1dg1H1 ARG 279 HB3 -0.00 -0.02 0.14 -0.04 1.80 1.88 1dg1H1 ARG 279 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.58 1dg1H1 ARG 279 HG3 -0.00 0.03 0.07 -0.04 1.67 1.73 1dg1H1 ARG 279 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.16 1dg1H1 ARG 279 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 1dg1H1 GLY 280 H 0.00 0.12 0.21 -0.55 8.43 8.21 1dg1H1 GLY 280 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 1dg1H1 GLY 280 HA3 -0.00 0.16 0.57 -0.51 4.01 4.23 1dg1H1 ILE 281 H 0.00 0.22 0.03 -0.55 8.25 7.95 1dg1H1 ILE 281 HA -0.00 0.15 0.72 -0.75 4.18 4.29 1dg1H1 ILE 281 HB 0.00 -0.03 -0.18 -0.04 1.89 1.64 1dg1H1 ILE 281 HG12 -0.00 0.13 0.07 -0.04 1.49 1.64 1dg1H1 ILE 281 HG13 0.00 0.01 -0.56 -0.04 1.21 0.62 1dg1H1 ILE 281 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.64 1dg1H1 ILE 281 HD13 -0.00 0.00 -0.19 -0.04 0.88 0.65 1dg1H1 LYS 282 H -0.01 0.22 0.12 -0.55 8.42 8.20 1dg1H1 LYS 282 HA -0.00 0.17 0.84 -0.75 4.32 4.57 1dg1H1 LYS 282 HB2 -0.01 0.07 0.07 -0.04 1.87 1.96 1dg1H1 LYS 282 HB3 -0.01 -0.14 -0.07 -0.04 1.79 1.53 1dg1H1 LYS 282 HG2 -0.00 0.05 -0.02 -0.04 1.46 1.45 1dg1H1 LYS 282 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.43 1dg1H1 LYS 282 HD2 -0.00 0.05 -0.27 -0.04 1.69 1.43 1dg1H1 LYS 282 HD3 -0.00 0.04 -0.12 -0.04 1.68 1.56 1dg1H1 LYS 282 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1dg1H1 LYS 282 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1dg1H1 ARG 283 H -0.01 0.17 0.09 -0.55 8.46 8.16 1dg1H1 ARG 283 HA -0.03 0.12 0.19 -0.75 4.34 3.86 1dg1H1 ARG 283 HB2 -0.02 -0.03 -0.04 -0.04 1.90 1.77 1dg1H1 ARG 283 HB3 -0.05 0.10 -0.07 -0.04 1.80 1.74 1dg1H1 ARG 283 HG2 -0.01 0.12 -0.21 -0.04 1.67 1.52 1dg1H1 ARG 283 HG3 -0.00 -0.08 -0.00 -0.04 1.67 1.55 1dg1H1 ARG 283 HD2 0.02 -0.07 -0.15 -0.04 3.22 2.99 1dg1H1 ARG 283 HD3 -0.00 0.01 -0.07 -0.04 3.22 3.11 1dg1H1 GLU 284 H -0.02 -0.01 -0.39 -0.55 8.60 7.63 1dg1H1 GLU 284 HA -0.03 0.15 0.41 -0.75 4.29 4.06 1dg1H1 GLU 284 HB2 -0.01 -0.03 -0.05 -0.04 2.09 1.95 1dg1H1 GLU 284 HB3 -0.02 0.06 0.02 -0.04 1.99 2.02 1dg1H1 GLU 284 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 1dg1H1 GLU 284 HG3 -0.02 0.05 -0.03 -0.04 2.34 2.31 1dg1H1 GLU 285 H -0.02 0.53 -0.33 -0.55 8.60 8.23 1dg1H1 GLU 285 HA -0.02 0.12 0.59 -0.75 4.29 4.23 1dg1H1 GLU 285 HB2 -0.02 0.05 0.08 -0.04 2.09 2.17 1dg1H1 GLU 285 HB3 -0.02 0.03 0.16 -0.04 1.99 2.12 1dg1H1 GLU 285 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.30 1dg1H1 GLU 285 HG3 -0.01 -0.14 -0.00 -0.04 2.34 2.14 1dg1H1 ILE 286 H -0.03 0.42 -0.53 -0.55 8.25 7.56 1dg1H1 ILE 286 HA -0.03 0.17 1.08 -0.75 4.18 4.64 1dg1H1 ILE 286 HB -0.04 0.01 0.02 -0.04 1.89 1.83 1dg1H1 ILE 286 HG12 -0.02 0.06 -0.21 -0.04 1.49 1.27 1dg1H1 ILE 286 HG13 -0.02 -0.10 -0.62 -0.04 1.21 0.43 1dg1H1 ILE 286 HG23 -0.04 -0.00 -0.25 -0.04 0.93 0.60 1dg1H1 ILE 286 HD13 -0.01 -0.03 -0.26 -0.04 0.88 0.53 1dg1H1 GLU 287 H -0.04 0.17 0.02 -0.55 8.60 8.20 1dg1H1 GLU 287 HA -0.05 0.11 0.57 -0.75 4.29 4.16 1dg1H1 GLU 287 HB2 -0.06 0.01 -0.09 -0.04 2.09 1.91 1dg1H1 GLU 287 HB3 -0.07 0.03 0.00 -0.04 1.99 1.91 1dg1H1 GLU 287 HG2 -0.05 0.02 -0.13 -0.04 2.34 2.14 1dg1H1 GLU 287 HG3 -0.07 0.01 -0.08 -0.04 2.34 2.15 1dg1H1 ARG 288 H -0.05 0.09 0.12 -0.55 8.46 8.07 1dg1H1 ARG 288 HA -0.04 0.11 0.45 -0.75 4.34 4.11 1dg1H1 ARG 288 HB2 -0.03 -0.02 0.12 -0.04 1.90 1.93 1dg1H1 ARG 288 HB3 -0.02 -0.03 0.11 -0.04 1.80 1.82 1dg1H1 ARG 288 HG2 -0.01 0.03 -0.14 -0.04 1.67 1.51 1dg1H1 ARG 288 HG3 -0.01 0.08 0.06 -0.04 1.67 1.75 1dg1H1 ARG 288 HD2 0.01 -0.07 0.04 -0.04 3.22 3.16 1dg1H1 ARG 288 HD3 0.02 0.10 0.07 -0.04 3.22 3.37 1dg1H1 GLY 289 H -0.03 0.28 0.19 -0.55 8.43 8.33 1dg1H1 GLY 289 HA2 -0.04 -0.03 0.32 -0.51 4.01 3.75 1dg1H1 GLY 289 HA3 -0.03 0.15 0.72 -0.51 4.01 4.33 1dg1H1 GLN 290 H -0.04 0.21 -0.06 -0.55 8.47 8.03 1dg1H1 GLN 290 HA -0.05 0.21 0.76 -0.75 4.36 4.53 1dg1H1 GLN 290 HB2 -0.04 -0.02 -0.03 -0.04 2.15 2.02 1dg1H1 GLN 290 HB3 -0.04 0.02 -0.10 -0.04 2.02 1.86 1dg1H1 GLN 290 HG2 -0.05 0.07 -0.47 -0.04 2.40 1.91 1dg1H1 GLN 290 HG3 -0.05 0.04 -0.29 -0.04 2.39 2.05 1dg1H1 GLN 290 HE21 -0.03 -0.03 -0.08 -0.04 6.97 6.79 1dg1H1 GLN 290 HE22 -0.04 0.55 -0.14 -0.04 7.69 8.02 1dg1H1 VAL 291 H -0.05 0.60 0.33 -0.55 8.24 8.58 1dg1H1 VAL 291 HA -0.05 0.11 1.10 -0.75 4.13 4.53 1dg1H1 VAL 291 HB -0.10 0.02 -0.12 -0.04 2.12 1.89 1dg1H1 VAL 291 HG13 -0.06 0.00 -0.16 -0.04 0.97 0.72 1dg1H1 VAL 291 HG23 -0.07 0.01 -0.17 -0.04 0.95 0.68 1dg1H1 LEU 292 H -0.07 0.57 0.29 -0.55 8.37 8.62 1dg1H1 LEU 292 HA 0.03 0.27 0.80 -0.75 4.35 4.69 1dg1H1 LEU 292 HB2 0.06 -0.07 0.07 -0.04 1.64 1.65 1dg1H1 LEU 292 HB3 0.30 -0.00 -0.10 -0.04 1.64 1.79 1dg1H1 LEU 292 HG 0.06 0.02 -0.10 -0.04 1.64 1.58 1dg1H1 LEU 292 HD13 0.18 -0.01 -0.14 -0.04 0.93 0.92 1dg1H1 LEU 292 HD23 0.06 0.00 -0.20 -0.04 0.89 0.70 1dg1H1 ALA 293 H 0.06 0.58 0.31 -0.55 8.40 8.80 1dg1H1 ALA 293 HA -0.08 0.29 0.78 -0.75 4.34 4.57 1dg1H1 ALA 293 HB3 -0.02 -0.01 -0.10 -0.04 1.41 1.24 1dg1H1 LYS 294 H 0.10 0.44 0.15 -0.55 8.42 8.56 1dg1H1 LYS 294 HA 0.13 0.11 0.60 -0.75 4.32 4.41 1dg1H1 LYS 294 HB2 0.16 -0.13 0.22 -0.04 1.87 2.08 1dg1H1 LYS 294 HB3 0.07 0.00 0.12 -0.04 1.79 1.94 1dg1H1 LYS 294 HG2 0.05 0.17 -0.07 -0.04 1.46 1.57 1dg1H1 LYS 294 HG3 0.06 -0.00 0.14 -0.04 1.46 1.61 1dg1H1 LYS 294 HD2 0.07 -0.14 0.12 -0.04 1.69 1.70 1dg1H1 LYS 294 HD3 0.04 0.04 0.02 -0.04 1.68 1.75 1dg1H1 LYS 294 HE2 0.03 -0.02 0.06 -0.04 2.99 3.02 1dg1H1 LYS 294 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 1dg1H1 PRO 295 HA 0.02 -0.06 0.42 -0.51 4.44 4.30 1dg1H1 PRO 295 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1dg1H1 PRO 295 HB3 0.02 -0.00 0.05 -0.04 2.02 2.04 1dg1H1 PRO 295 HG2 0.02 0.01 0.12 -0.04 2.03 2.14 1dg1H1 PRO 295 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 1dg1H1 PRO 295 HD2 0.04 0.04 0.34 -0.04 3.68 4.06 1dg1H1 PRO 295 HD3 0.04 0.25 0.28 -0.04 3.65 4.19 1dg1H1 GLY 296 H 0.01 0.08 0.19 -0.55 8.43 8.16 1dg1H1 GLY 296 HA2 0.00 0.00 0.33 -0.51 4.01 3.83 1dg1H1 GLY 296 HA3 0.01 0.04 0.27 -0.51 4.01 3.81 1dg1H1 THR 297 H 0.01 0.19 -0.04 -0.55 8.28 7.90 1dg1H1 THR 297 HA 0.01 0.26 1.13 -0.75 4.39 5.04 1dg1H1 THR 297 HB 0.01 -0.02 0.06 -0.04 4.32 4.34 1dg1H1 THR 297 HG23 0.03 0.03 -0.15 -0.04 1.22 1.08 1dg1H1 ILE 298 H -0.01 0.10 0.13 -0.55 8.25 7.92 1dg1H1 ILE 298 HA 0.01 0.21 0.63 -0.75 4.18 4.27 1dg1H1 ILE 298 HB -0.02 0.08 -0.22 -0.04 1.89 1.68 1dg1H1 ILE 298 HG12 -0.02 -0.06 -0.13 -0.04 1.49 1.23 1dg1H1 ILE 298 HG13 0.00 0.10 -0.04 -0.04 1.21 1.24 1dg1H1 ILE 298 HG23 -0.04 -0.03 -0.18 -0.04 0.93 0.64 1dg1H1 ILE 298 HD13 -0.03 0.00 -0.27 -0.04 0.88 0.54 1dg1H1 LYS 299 H 0.01 0.35 0.16 -0.55 8.42 8.39 1dg1H1 LYS 299 HA -0.11 0.16 0.89 -0.75 4.32 4.50 1dg1H1 LYS 299 HB2 -0.05 -0.01 -0.15 -0.04 1.87 1.61 1dg1H1 LYS 299 HB3 -0.06 0.01 0.03 -0.04 1.79 1.73 1dg1H1 LYS 299 HG2 -0.53 0.34 -0.07 -0.04 1.46 1.17 1dg1H1 LYS 299 HG3 -0.17 -0.06 0.11 -0.04 1.46 1.30 1dg1H1 LYS 299 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 1dg1H1 LYS 299 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1dg1H1 LYS 299 HE2 -0.15 0.07 0.03 -0.04 2.99 2.91 1dg1H1 LYS 299 HE3 -0.08 -0.04 0.03 -0.04 2.99 2.86 1dg1H1 PRO 300 HA -0.17 0.20 0.03 -0.51 4.44 3.99 1dg1H1 PRO 300 HB2 -0.12 0.05 -0.20 -0.04 2.28 1.97 1dg1H1 PRO 300 HB3 -0.11 -0.11 -0.09 -0.04 2.02 1.66 1dg1H1 PRO 300 HG2 -0.18 0.04 0.04 -0.04 2.03 1.89 1dg1H1 PRO 300 HG3 -0.10 0.03 0.06 -0.04 2.03 1.98 1dg1H1 PRO 300 HD2 -0.17 0.11 0.25 -0.04 3.68 3.83 1dg1H1 PRO 300 HD3 -0.12 0.08 0.15 -0.04 3.65 3.72 1dg1H1 HIS 301 H -0.08 0.47 0.33 -0.55 8.41 8.58 1dg1H1 HIS 301 HA -0.04 0.02 0.67 -0.75 4.63 4.54 1dg1H1 HIS 301 HB2 -0.07 0.03 -0.01 -0.04 3.26 3.16 1dg1H1 HIS 301 HB3 -0.01 0.23 0.10 -0.04 3.20 3.48 1dg1H1 HIS 301 HD2 -0.02 -0.28 0.04 -0.04 6.97 6.68 1dg1H1 HIS 301 HE1 -0.03 -0.01 0.02 -0.04 7.75 7.69 1dg1H1 THR 302 H 0.09 0.26 0.23 -0.55 8.28 8.31 1dg1H1 THR 302 HA -0.00 0.21 0.98 -0.75 4.39 4.83 1dg1H1 THR 302 HB -0.04 0.11 0.01 -0.04 4.32 4.36 1dg1H1 THR 302 HG23 -0.02 -0.01 -0.37 -0.04 1.22 0.78 1dg1H1 LYS 303 H 0.04 0.31 0.26 -0.55 8.42 8.47 1dg1H1 LYS 303 HA -0.15 0.47 1.14 -0.75 4.32 5.02 1dg1H1 LYS 303 HB2 -0.04 -0.04 0.05 -0.04 1.87 1.80 1dg1H1 LYS 303 HB3 -0.02 -0.12 0.02 -0.04 1.79 1.63 1dg1H1 LYS 303 HG2 -0.08 -0.02 -0.12 -0.04 1.46 1.20 1dg1H1 LYS 303 HG3 -0.12 0.08 -0.05 -0.04 1.46 1.33 1dg1H1 LYS 303 HD2 -0.04 -0.01 -0.07 -0.04 1.69 1.52 1dg1H1 LYS 303 HD3 -0.03 -0.00 -0.13 -0.04 1.68 1.47 1dg1H1 LYS 303 HE2 -0.04 -0.00 -0.11 -0.04 2.99 2.79 1dg1H1 LYS 303 HE3 -0.06 0.02 -0.11 -0.04 2.99 2.80 1dg1H1 PHE 304 H -0.39 0.69 0.40 -0.55 8.34 8.49 1dg1H1 PHE 304 HA -0.06 -0.07 0.78 -0.75 4.62 4.52 1dg1H1 PHE 304 HB2 -0.02 0.07 -0.02 -0.04 3.15 3.14 1dg1H1 PHE 304 HB3 -0.09 0.04 -0.23 -0.04 3.06 2.74 1dg1H1 PHE 304 HD2 -0.05 0.04 -0.51 -0.04 7.28 6.71 1dg1H1 PHE 304 HE2 -0.17 0.00 -0.24 -0.04 7.38 6.93 1dg1H1 PHE 304 HZ -0.76 -0.01 -0.23 -0.04 7.32 6.28 1dg1H1 GLU 305 H 0.15 0.72 0.34 -0.55 8.60 9.27 1dg1H1 GLU 305 HA 0.05 0.12 0.93 -0.75 4.29 4.64 1dg1H1 GLU 305 HB2 0.04 -0.03 0.04 -0.04 2.09 2.10 1dg1H1 GLU 305 HB3 0.08 0.03 0.11 -0.04 1.99 2.16 1dg1H1 GLU 305 HG2 0.09 0.07 -0.14 -0.04 2.34 2.32 1dg1H1 GLU 305 HG3 0.05 -0.04 -0.04 -0.04 2.34 2.27 1dg1H1 SER 306 H 0.15 0.41 0.30 -0.55 8.46 8.77 1dg1H1 SER 306 HA 0.22 0.03 1.05 -0.75 4.49 5.03 1dg1H1 SER 306 HB2 0.44 0.13 0.09 -0.04 3.95 4.57 1dg1H1 SER 306 HB3 0.71 -0.03 -0.34 -0.04 3.93 4.23 1dg1H1 GLU 307 H 0.14 0.46 0.33 -0.55 8.60 8.99 1dg1H1 GLU 307 HA 0.10 0.16 0.84 -0.75 4.29 4.64 1dg1H1 GLU 307 HB2 0.05 0.07 0.12 -0.04 2.09 2.29 1dg1H1 GLU 307 HB3 0.06 -0.01 -0.03 -0.04 1.99 1.96 1dg1H1 GLU 307 HG2 0.08 -0.02 -0.24 -0.04 2.34 2.11 1dg1H1 GLU 307 HG3 0.06 0.03 -0.08 -0.04 2.34 2.30 1dg1H1 VAL 308 H 0.11 0.60 0.33 -0.55 8.24 8.73 1dg1H1 VAL 308 HA 0.04 0.35 1.16 -0.75 4.13 4.92 1dg1H1 VAL 308 HB 0.18 -0.04 -0.03 -0.04 2.12 2.18 1dg1H1 VAL 308 HG13 0.13 -0.00 -0.26 -0.04 0.97 0.80 1dg1H1 VAL 308 HG23 0.28 -0.02 -0.34 -0.04 0.95 0.82 1dg1H1 TYR 309 H 0.10 0.64 0.35 -0.55 8.29 8.82 1dg1H1 TYR 309 HA 0.01 0.19 1.03 -0.75 4.56 5.03 1dg1H1 TYR 309 HB2 -0.03 0.00 -0.06 -0.04 3.06 2.94 1dg1H1 TYR 309 HB3 -0.03 0.01 0.14 -0.04 2.98 3.06 1dg1H1 TYR 309 HD2 -0.03 -0.01 -0.17 -0.04 7.15 6.90 1dg1H1 TYR 309 HE2 -0.04 0.02 -0.12 -0.04 6.85 6.68 1dg1H1 ILE 310 H -0.36 0.95 0.25 -0.55 8.25 8.53 1dg1H1 ILE 310 HA -0.18 0.18 0.89 -0.75 4.18 4.32 1dg1H1 ILE 310 HB -0.19 -0.14 0.24 -0.04 1.89 1.77 1dg1H1 ILE 310 HG12 -0.00 0.07 -0.11 -0.04 1.49 1.41 1dg1H1 ILE 310 HG13 0.10 -0.04 -0.12 -0.04 1.21 1.11 1dg1H1 ILE 310 HG23 0.01 0.05 -0.00 -0.04 0.93 0.95 1dg1H1 ILE 310 HD13 0.21 -0.00 -0.21 -0.04 0.88 0.83 1dg1H1 LEU 311 H -0.21 0.42 0.19 -0.55 8.37 8.22 1dg1H1 LEU 311 HA -0.20 0.00 0.33 -0.75 4.35 3.73 1dg1H1 LEU 311 HB2 -0.08 0.08 -0.02 -0.04 1.64 1.57 1dg1H1 LEU 311 HB3 -0.04 -0.02 -0.14 -0.04 1.64 1.40 1dg1H1 LEU 311 HG 0.10 -0.07 -0.08 -0.04 1.64 1.55 1dg1H1 LEU 311 HD13 0.01 0.00 -0.26 -0.04 0.93 0.64 1dg1H1 LEU 311 HD23 -0.00 0.07 -0.32 -0.04 0.89 0.60 1dg1H1 SER 312 H 0.01 0.06 0.15 -0.55 8.46 8.14 1dg1H1 SER 312 HA -0.06 0.23 0.45 -0.75 4.49 4.35 1dg1H1 SER 312 HB2 0.01 -0.03 0.11 -0.04 3.95 3.99 1dg1H1 SER 312 HB3 0.03 0.14 0.08 -0.04 3.93 4.13 1dg1H1 LYS 313 H -0.01 0.21 0.10 -0.55 8.42 8.17 1dg1H1 LYS 313 HA -0.12 0.33 0.11 -0.75 4.32 3.89 1dg1H1 LYS 313 HB2 0.09 -0.08 0.04 -0.04 1.87 1.88 1dg1H1 LYS 313 HB3 0.37 0.02 0.04 -0.04 1.79 2.19 1dg1H1 LYS 313 HG2 0.03 0.23 0.28 -0.04 1.46 1.96 1dg1H1 LYS 313 HG3 0.02 -0.06 0.14 -0.04 1.46 1.52 1dg1H1 LYS 313 HD2 0.07 -0.06 0.06 -0.04 1.69 1.72 1dg1H1 LYS 313 HD3 0.19 -0.02 0.10 -0.04 1.68 1.91 1dg1H1 LYS 313 HE2 0.05 0.20 0.11 -0.04 2.99 3.31 1dg1H1 LYS 313 HE3 0.02 -0.05 0.05 -0.04 2.99 2.97 1dg1H1 ASP 314 H 0.02 -0.03 -0.37 -0.55 8.40 7.47 1dg1H1 ASP 314 HA 0.04 0.17 0.50 -0.75 4.63 4.59 1dg1H1 ASP 314 HB2 0.03 -0.00 0.04 -0.04 2.71 2.73 1dg1H1 ASP 314 HB3 0.02 -0.06 0.02 -0.04 2.70 2.65 1dg1H1 GLU 315 H 0.02 0.00 -0.15 -0.55 8.60 7.92 1dg1H1 GLU 315 HA 0.02 0.12 0.51 -0.75 4.29 4.19 1dg1H1 GLU 315 HB2 0.03 -0.13 0.11 -0.04 2.09 2.06 1dg1H1 GLU 315 HB3 0.04 0.14 0.12 -0.04 1.99 2.25 1dg1H1 GLU 315 HG2 0.04 0.05 0.08 -0.04 2.34 2.48 1dg1H1 GLU 315 HG3 0.05 -0.10 0.04 -0.04 2.34 2.29 1dg1H1 GLY 316 H 0.00 0.11 -0.70 -0.55 8.43 7.29 1dg1H1 GLY 316 HA2 0.01 0.02 0.22 -0.51 4.01 3.76 1dg1H1 GLY 316 HA3 -0.01 0.14 0.80 -0.51 4.01 4.43 1dg1H1 GLY 317 H -0.07 0.26 -0.07 -0.55 8.43 8.01 1dg1H1 GLY 317 HA2 -0.10 0.26 0.76 -0.51 4.01 4.42 1dg1H1 GLY 317 HA3 -0.11 -0.03 0.06 -0.51 4.01 3.43 1dg1H1 ARG 318 H -0.13 0.13 0.07 -0.55 8.46 7.98 1dg1H1 ARG 318 HA -0.28 0.05 0.37 -0.75 4.34 3.73 1dg1H1 ARG 318 HB2 -0.09 0.07 0.07 -0.04 1.90 1.90 1dg1H1 ARG 318 HB3 -0.08 -0.06 0.16 -0.04 1.80 1.79 1dg1H1 ARG 318 HG2 -0.05 -0.00 0.03 -0.04 1.67 1.60 1dg1H1 ARG 318 HG3 -0.06 -0.00 0.11 -0.04 1.67 1.67 1dg1H1 ARG 318 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1dg1H1 ARG 318 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 1dg1H1 HIS 319 H -0.14 0.12 0.22 -0.55 8.41 8.06 1dg1H1 HIS 319 HA -0.02 0.13 0.83 -0.75 4.63 4.81 1dg1H1 HIS 319 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.28 1dg1H1 HIS 319 HB3 -0.01 -0.02 0.17 -0.04 3.20 3.29 1dg1H1 HIS 319 HD2 -0.00 -0.04 0.03 -0.04 6.97 6.91 1dg1H1 HIS 319 HE1 -0.01 0.10 0.03 -0.04 7.75 7.83 1dg1H1 THR 320 H -0.03 0.06 0.04 -0.55 8.28 7.79 1dg1H1 THR 320 HA -0.01 0.21 0.92 -0.75 4.39 4.75 1dg1H1 THR 320 HB 0.01 0.12 0.06 -0.04 4.32 4.47 1dg1H1 THR 320 HG23 0.06 -0.02 -0.15 -0.04 1.22 1.06 1dg1H1 PRO 321 HA -0.33 0.26 0.54 -0.51 4.44 4.40 1dg1H1 PRO 321 HB2 -0.59 -0.00 -0.10 -0.04 2.28 1.54 1dg1H1 PRO 321 HB3 -0.44 -0.04 -0.15 -0.04 2.02 1.35 1dg1H1 PRO 321 HG2 -0.12 0.02 0.01 -0.04 2.03 1.90 1dg1H1 PRO 321 HG3 -0.16 0.02 0.00 -0.04 2.03 1.86 1dg1H1 PRO 321 HD2 -0.06 0.09 0.17 -0.04 3.68 3.84 1dg1H1 PRO 321 HD3 -0.06 0.17 0.23 -0.04 3.65 3.95 1dg1H1 PHE 322 H -0.82 0.35 0.29 -0.55 8.34 7.61 1dg1H1 PHE 322 HA -0.37 0.18 0.80 -0.75 4.62 4.47 1dg1H1 PHE 322 HB2 -0.72 -0.02 0.12 -0.04 3.15 2.48 1dg1H1 PHE 322 HB3 -0.81 0.06 -0.03 -0.04 3.06 2.24 1dg1H1 PHE 322 HD2 -0.33 0.06 -0.19 -0.04 7.28 6.78 1dg1H1 PHE 322 HE2 -0.08 0.00 -0.15 -0.04 7.38 7.11 1dg1H1 PHE 322 HZ -0.02 -0.00 -0.16 -0.04 7.32 7.09 1dg1H1 PHE 323 H 0.27 0.17 0.08 -0.55 8.34 8.31 1dg1H1 PHE 323 HA 0.02 0.23 0.99 -0.75 4.62 5.10 1dg1H1 PHE 323 HB2 0.07 0.03 -0.09 -0.04 3.15 3.12 1dg1H1 PHE 323 HB3 0.04 0.05 0.11 -0.04 3.06 3.22 1dg1H1 PHE 323 HD2 0.01 0.08 -0.09 -0.04 7.28 7.24 1dg1H1 PHE 323 HE2 -0.01 0.00 -0.13 -0.04 7.38 7.20 1dg1H1 PHE 323 HZ -0.02 -0.01 -0.10 -0.04 7.32 7.15 1dg1H1 LYS 324 H 0.24 0.25 0.12 -0.55 8.42 8.48 1dg1H1 LYS 324 HA 0.18 0.03 0.44 -0.75 4.32 4.21 1dg1H1 LYS 324 HB2 0.11 0.02 0.15 -0.04 1.87 2.12 1dg1H1 LYS 324 HB3 0.11 -0.00 0.21 -0.04 1.79 2.07 1dg1H1 LYS 324 HG2 0.08 0.05 -0.05 -0.04 1.46 1.50 1dg1H1 LYS 324 HG3 0.09 -0.01 0.14 -0.04 1.46 1.64 1dg1H1 LYS 324 HD2 0.04 0.01 0.04 -0.04 1.69 1.75 1dg1H1 LYS 324 HD3 0.06 0.01 0.05 -0.04 1.68 1.75 1dg1H1 LYS 324 HE2 0.06 -0.01 0.06 -0.04 2.99 3.05 1dg1H1 LYS 324 HE3 0.05 0.00 0.00 -0.04 2.99 3.00 1dg1H1 GLY 325 H 0.19 0.13 0.39 -0.55 8.43 8.60 1dg1H1 GLY 325 HA2 0.09 0.01 0.30 -0.51 4.01 3.90 1dg1H1 GLY 325 HA3 0.13 0.14 0.78 -0.51 4.01 4.55 1dg1H1 TYR 326 H 0.32 0.39 0.30 -0.55 8.29 8.74 1dg1H1 TYR 326 HA 0.03 -0.00 0.48 -0.75 4.56 4.32 1dg1H1 TYR 326 HB2 0.16 0.06 0.15 -0.04 3.06 3.38 1dg1H1 TYR 326 HB3 -0.04 -0.06 0.10 -0.04 2.98 2.94 1dg1H1 TYR 326 HD2 -0.43 -0.01 -0.04 -0.04 7.15 6.64 1dg1H1 TYR 326 HE2 -0.42 0.00 -0.09 -0.04 6.85 6.30 1dg1H1 ARG 327 H -0.24 0.10 0.08 -0.55 8.46 7.85 1dg1H1 ARG 327 HA -0.10 0.33 0.91 -0.75 4.34 4.73 1dg1H1 ARG 327 HB2 -0.02 0.08 -0.03 -0.04 1.90 1.88 1dg1H1 ARG 327 HB3 -0.08 -0.09 0.26 -0.04 1.80 1.86 1dg1H1 ARG 327 HG2 -0.03 -0.00 0.04 -0.04 1.67 1.63 1dg1H1 ARG 327 HG3 -0.01 0.04 -0.01 -0.04 1.67 1.65 1dg1H1 ARG 327 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.17 1dg1H1 ARG 327 HD3 -0.03 -0.05 0.03 -0.04 3.22 3.12 1dg1H1 PRO 328 HA -0.43 0.13 0.73 -0.51 4.44 4.37 1dg1H1 PRO 328 HB2 -0.59 0.11 0.04 -0.04 2.28 1.80 1dg1H1 PRO 328 HB3 -1.13 -0.04 -0.03 -0.04 2.02 0.78 1dg1H1 PRO 328 HG2 -1.23 0.05 -0.28 -0.04 2.03 0.53 1dg1H1 PRO 328 HG3 -0.60 -0.01 -0.16 -0.04 2.03 1.23 1dg1H1 PRO 328 HD2 -0.09 0.22 -0.02 -0.04 3.68 3.75 1dg1H1 PRO 328 HD3 -0.77 -0.00 -0.33 -0.04 3.65 2.51 1dg1H1 GLN 329 H -0.30 0.55 0.29 -0.55 8.47 8.46 1dg1H1 GLN 329 HA -0.05 0.14 0.63 -0.75 4.36 4.33 1dg1H1 GLN 329 HB2 -0.09 0.01 0.08 -0.04 2.15 2.10 1dg1H1 GLN 329 HB3 0.01 -0.06 -0.11 -0.04 2.02 1.82 1dg1H1 GLN 329 HG2 -0.09 -0.01 0.01 -0.04 2.40 2.26 1dg1H1 GLN 329 HG3 -0.03 -0.00 -0.06 -0.04 2.39 2.26 1dg1H1 GLN 329 HE21 0.03 -0.03 -0.13 -0.04 6.97 6.80 1dg1H1 GLN 329 HE22 0.04 -0.02 -0.23 -0.04 7.69 7.44 1dg1H1 PHE 330 H 0.22 0.88 0.24 -0.55 8.34 9.13 1dg1H1 PHE 330 HA 0.03 0.24 0.91 -0.75 4.62 5.05 1dg1H1 PHE 330 HB2 0.17 0.10 0.18 -0.04 3.15 3.56 1dg1H1 PHE 330 HB3 -0.11 0.01 -0.07 -0.04 3.06 2.85 1dg1H1 PHE 330 HD2 -0.10 0.11 -0.15 -0.04 7.28 7.09 1dg1H1 PHE 330 HE2 0.04 0.01 -0.24 -0.04 7.38 7.15 1dg1H1 PHE 330 HZ -0.04 -0.04 -0.29 -0.04 7.32 6.91 1dg1H1 TYR 331 H 0.14 0.63 0.18 -0.55 8.29 8.69 1dg1H1 TYR 331 HA 0.06 0.19 0.61 -0.75 4.56 4.66 1dg1H1 TYR 331 HB2 -0.01 -0.04 -0.10 -0.04 3.06 2.87 1dg1H1 TYR 331 HB3 -0.02 -0.09 0.15 -0.04 2.98 2.98 1dg1H1 TYR 331 HD2 0.00 -0.08 -0.29 -0.04 7.15 6.75 1dg1H1 TYR 331 HE2 0.01 0.05 -0.28 -0.04 6.85 6.59 1dg1H1 PHE 332 H -0.01 0.65 0.32 -0.55 8.34 8.74 1dg1H1 PHE 332 HA -0.06 0.20 1.01 -0.75 4.62 5.02 1dg1H1 PHE 332 HB2 -0.09 0.02 0.18 -0.04 3.15 3.22 1dg1H1 PHE 332 HB3 -0.09 0.03 0.01 -0.04 3.06 2.97 1dg1H1 PHE 332 HD2 -0.02 0.10 -0.09 -0.04 7.28 7.23 1dg1H1 PHE 332 HE2 -0.16 -0.00 -0.21 -0.04 7.38 6.97 1dg1H1 PHE 332 HZ -1.11 -0.04 -0.24 -0.04 7.32 5.88 1dg1H1 ARG 333 H -0.12 0.27 0.09 -0.55 8.46 8.15 1dg1H1 ARG 333 HA -0.05 0.05 0.40 -0.75 4.34 3.98 1dg1H1 ARG 333 HB2 -0.05 0.11 0.19 -0.04 1.90 2.12 1dg1H1 ARG 333 HB3 -0.04 -0.01 0.03 -0.04 1.80 1.74 1dg1H1 ARG 333 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 1dg1H1 ARG 333 HG3 0.05 -0.02 -0.16 -0.04 1.67 1.50 1dg1H1 ARG 333 HD2 -0.02 0.05 -0.07 -0.04 3.22 3.14 1dg1H1 ARG 333 HD3 -0.03 -0.06 -0.04 -0.04 3.22 3.05 1dg1H1 THR 334 H -0.17 0.48 0.38 -0.55 8.28 8.42 1dg1H1 THR 334 HA -0.04 0.21 0.95 -0.75 4.39 4.75 1dg1H1 THR 334 HB 0.00 -0.01 0.15 -0.04 4.32 4.42 1dg1H1 THR 334 HG23 -0.00 0.00 -0.26 -0.04 1.22 0.92 1dg1H1 THR 335 H -0.32 0.35 0.02 -0.55 8.28 7.78 1dg1H1 THR 335 HA 0.11 0.14 0.65 -0.75 4.39 4.54 1dg1H1 THR 335 HB 0.02 0.09 -0.21 -0.04 4.32 4.17 1dg1H1 THR 335 HG23 0.04 -0.02 0.07 -0.04 1.22 1.27 1dg1H1 ASP 336 H 0.14 0.14 0.11 -0.55 8.40 8.25 1dg1H1 ASP 336 HA 0.21 0.11 0.42 -0.75 4.63 4.61 1dg1H1 ASP 336 HB2 0.10 -0.00 0.04 -0.04 2.71 2.80 1dg1H1 ASP 336 HB3 0.09 -0.05 -0.15 -0.04 2.70 2.56 1dg1H1 VAL 337 H 0.22 0.50 0.19 -0.55 8.24 8.60 1dg1H1 VAL 337 HA 0.14 0.11 0.89 -0.75 4.13 4.53 1dg1H1 VAL 337 HB 0.27 0.03 0.19 -0.04 2.12 2.57 1dg1H1 VAL 337 HG13 0.10 0.07 0.07 -0.04 0.97 1.16 1dg1H1 VAL 337 HG23 0.12 0.03 -0.16 -0.04 0.95 0.89 1dg1H1 THR 338 H 0.09 0.12 0.17 -0.55 8.28 8.11 1dg1H1 THR 338 HA 0.12 0.32 0.81 -0.75 4.39 4.88 1dg1H1 THR 338 HB 0.02 -0.05 0.05 -0.04 4.32 4.29 1dg1H1 THR 338 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.16 1dg1H1 GLY 339 H 0.21 0.48 0.26 -0.55 8.43 8.83 1dg1H1 GLY 339 HA2 -0.02 0.15 0.71 -0.51 4.01 4.35 1dg1H1 GLY 339 HA3 -0.05 -0.00 0.20 -0.51 4.01 3.65 1dg1H1 THR 340 H -0.08 0.44 0.28 -0.55 8.28 8.37 1dg1H1 THR 340 HA 0.02 0.26 1.09 -0.75 4.39 5.01 1dg1H1 THR 340 HB 0.00 0.03 -0.02 -0.04 4.32 4.29 1dg1H1 THR 340 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.09 1dg1H1 ILE 341 H 0.07 0.33 0.19 -0.55 8.25 8.29 1dg1H1 ILE 341 HA 0.02 0.20 0.62 -0.75 4.18 4.27 1dg1H1 ILE 341 HB 0.18 0.04 0.17 -0.04 1.89 2.23 1dg1H1 ILE 341 HG12 0.24 0.01 -0.21 -0.04 1.49 1.49 1dg1H1 ILE 341 HG13 0.24 0.03 -0.23 -0.04 1.21 1.21 1dg1H1 ILE 341 HG23 0.23 -0.03 -0.31 -0.04 0.93 0.77 1dg1H1 ILE 341 HD13 0.22 -0.02 -0.17 -0.04 0.88 0.88 1dg1H1 GLU 342 H 0.01 0.58 0.26 -0.55 8.60 8.90 1dg1H1 GLU 342 HA 0.04 0.10 0.90 -0.75 4.29 4.58 1dg1H1 GLU 342 HB2 -0.03 0.14 0.27 -0.04 2.09 2.43 1dg1H1 GLU 342 HB3 0.01 0.01 0.05 -0.04 1.99 2.01 1dg1H1 GLU 342 HG2 0.01 -0.00 0.01 -0.04 2.34 2.31 1dg1H1 GLU 342 HG3 -0.02 0.03 -0.15 -0.04 2.34 2.16 1dg1H1 LEU 343 H 0.07 0.11 0.06 -0.55 8.37 8.07 1dg1H1 LEU 343 HA 0.08 0.19 0.73 -0.75 4.35 4.59 1dg1H1 LEU 343 HB2 0.07 0.01 0.00 -0.04 1.64 1.68 1dg1H1 LEU 343 HB3 0.05 0.06 0.03 -0.04 1.64 1.74 1dg1H1 LEU 343 HG 0.15 -0.06 -0.19 -0.04 1.64 1.50 1dg1H1 LEU 343 HD13 0.06 -0.01 -0.24 -0.04 0.93 0.70 1dg1H1 LEU 343 HD23 0.18 0.01 -0.21 -0.04 0.89 0.83 1dg1H1 PRO 344 HA 0.03 0.05 0.49 -0.51 4.44 4.50 1dg1H1 PRO 344 HB2 0.03 0.00 0.00 -0.04 2.28 2.28 1dg1H1 PRO 344 HB3 0.04 0.02 0.13 -0.04 2.02 2.16 1dg1H1 PRO 344 HG2 0.04 -0.11 0.18 -0.04 2.03 2.10 1dg1H1 PRO 344 HG3 0.05 0.19 0.20 -0.04 2.03 2.43 1dg1H1 PRO 344 HD2 0.04 -0.01 0.18 -0.04 3.68 3.84 1dg1H1 PRO 344 HD3 0.06 0.23 0.32 -0.04 3.65 4.23 1dg1H1 GLU 345 H 0.02 0.10 0.17 -0.55 8.60 8.35 1dg1H1 GLU 345 HA 0.02 0.05 0.40 -0.75 4.29 4.01 1dg1H1 GLU 345 HB2 0.02 0.03 0.16 -0.04 2.09 2.25 1dg1H1 GLU 345 HB3 0.02 -0.00 0.13 -0.04 1.99 2.09 1dg1H1 GLU 345 HG2 0.02 0.02 -0.06 -0.04 2.34 2.27 1dg1H1 GLU 345 HG3 0.01 0.00 0.07 -0.04 2.34 2.39 1dg1H1 GLY 346 H 0.02 0.14 0.19 -0.55 8.43 8.23 1dg1H1 GLY 346 HA2 0.02 -0.02 0.36 -0.51 4.01 3.86 1dg1H1 GLY 346 HA3 0.02 0.09 0.52 -0.51 4.01 4.12 1dg1H1 VAL 347 H 0.02 0.54 -0.43 -0.55 8.24 7.82 1dg1H1 VAL 347 HA 0.01 -0.00 0.45 -0.75 4.13 3.83 1dg1H1 VAL 347 HB 0.02 0.06 0.03 -0.04 2.12 2.19 1dg1H1 VAL 347 HG13 0.04 -0.01 -0.25 -0.04 0.97 0.71 1dg1H1 VAL 347 HG23 -0.02 -0.04 -0.10 -0.04 0.95 0.75 1dg1H1 GLU 348 H -0.01 0.09 0.13 -0.55 8.60 8.26 1dg1H1 GLU 348 HA 0.06 0.20 0.91 -0.75 4.29 4.71 1dg1H1 GLU 348 HB2 0.02 0.08 0.00 -0.04 2.09 2.16 1dg1H1 GLU 348 HB3 0.02 -0.14 0.23 -0.04 1.99 2.05 1dg1H1 GLU 348 HG2 0.12 -0.02 -0.09 -0.04 2.34 2.32 1dg1H1 GLU 348 HG3 0.06 0.03 0.02 -0.04 2.34 2.41 1dg1H1 MET 349 H -0.05 0.17 0.25 -0.55 8.47 8.30 1dg1H1 MET 349 HA -0.26 0.27 0.88 -0.75 4.52 4.66 1dg1H1 MET 349 HB2 -0.77 0.07 -0.03 -0.04 2.15 1.38 1dg1H1 MET 349 HB3 0.03 -0.02 -0.14 -0.04 2.03 1.86 1dg1H1 MET 349 HG2 -0.16 -0.06 -0.14 -0.04 2.63 2.22 1dg1H1 MET 349 HG3 -0.30 -0.00 -0.29 -0.04 2.56 1.93 1dg1H1 MET 349 HE3 0.01 0.01 -0.07 -0.04 2.10 2.01 1dg1H1 VAL 350 H -0.75 0.54 0.23 -0.55 8.24 7.72 1dg1H1 VAL 350 HA -0.35 0.13 0.91 -0.75 4.13 4.07 1dg1H1 VAL 350 HB -2.18 -0.03 0.13 -0.04 2.12 -0.01 1dg1H1 VAL 350 HG13 -0.37 0.02 -0.20 -0.04 0.97 0.37 1dg1H1 VAL 350 HG23 -0.28 0.00 -0.20 -0.04 0.95 0.43 1dg1H1 MET 351 H -0.24 0.13 0.04 -0.55 8.47 7.85 1dg1H1 MET 351 HA -0.24 0.11 0.51 -0.75 4.52 4.14 1dg1H1 MET 351 HB2 -0.12 -0.05 0.03 -0.04 2.15 1.97 1dg1H1 MET 351 HB3 -0.11 0.14 -0.01 -0.04 2.03 2.02 1dg1H1 MET 351 HG2 -0.15 -0.08 -0.09 -0.04 2.63 2.27 1dg1H1 MET 351 HG3 -0.08 0.00 -0.01 -0.04 2.56 2.42 1dg1H1 MET 351 HE3 -0.05 0.01 0.00 -0.04 2.10 2.03 1dg1H1 PRO 352 HA -0.13 0.09 0.48 -0.51 4.44 4.37 1dg1H1 PRO 352 HB2 -0.09 -0.18 0.07 -0.04 2.28 2.04 1dg1H1 PRO 352 HB3 -0.11 0.08 -0.01 -0.04 2.02 1.94 1dg1H1 PRO 352 HG2 -0.06 -0.08 0.07 -0.04 2.03 1.92 1dg1H1 PRO 352 HG3 -0.06 0.07 -0.21 -0.04 2.03 1.79 1dg1H1 PRO 352 HD2 -0.11 0.02 0.05 -0.04 3.68 3.59 1dg1H1 PRO 352 HD3 -0.13 0.19 -0.29 -0.04 3.65 3.38 1dg1H1 GLY 353 H -0.23 0.49 -0.01 -0.55 8.43 8.14 1dg1H1 GLY 353 HA2 -0.14 -0.03 0.24 -0.51 4.01 3.57 1dg1H1 GLY 353 HA3 -0.04 0.01 0.73 -0.51 4.01 4.20 1dg1H1 ASP 354 H -0.15 0.37 -0.05 -0.55 8.40 8.02 1dg1H1 ASP 354 HA -0.02 0.07 0.60 -0.75 4.63 4.53 1dg1H1 ASP 354 HB2 -0.14 0.19 0.06 -0.04 2.71 2.78 1dg1H1 ASP 354 HB3 -0.07 -0.01 -0.08 -0.04 2.70 2.50 1dg1H1 ASN 355 H 0.03 0.23 0.18 -0.55 8.53 8.42 1dg1H1 ASN 355 HA 0.08 0.40 1.07 -0.75 4.76 5.55 1dg1H1 ASN 355 HB2 0.12 0.09 0.08 -0.04 2.88 3.12 1dg1H1 ASN 355 HB3 0.28 -0.03 0.02 -0.04 2.79 3.02 1dg1H1 ASN 355 HD21 0.03 -0.05 0.07 -0.04 7.03 7.03 1dg1H1 ASN 355 HD22 0.11 0.01 0.03 -0.04 7.74 7.85 1dg1H1 ILE 356 H 0.08 0.40 0.25 -0.55 8.25 8.43 1dg1H1 ILE 356 HA 0.06 0.15 0.66 -0.75 4.18 4.30 1dg1H1 ILE 356 HB 0.06 0.11 -0.01 -0.04 1.89 2.01 1dg1H1 ILE 356 HG12 -0.01 -0.00 -0.14 -0.04 1.49 1.29 1dg1H1 ILE 356 HG13 0.00 -0.09 -0.39 -0.04 1.21 0.69 1dg1H1 ILE 356 HG23 0.01 0.01 0.06 -0.04 0.93 0.98 1dg1H1 ILE 356 HD13 0.13 0.01 -0.19 -0.04 0.88 0.79 1dg1H1 LYS 357 H 0.07 0.14 0.19 -0.55 8.42 8.27 1dg1H1 LYS 357 HA 0.10 0.41 0.99 -0.75 4.32 5.07 1dg1H1 LYS 357 HB2 0.07 0.00 0.11 -0.04 1.87 2.02 1dg1H1 LYS 357 HB3 0.06 -0.09 0.22 -0.04 1.79 1.94 1dg1H1 LYS 357 HG2 0.06 -0.06 -0.24 -0.04 1.46 1.19 1dg1H1 LYS 357 HG3 0.08 0.15 0.04 -0.04 1.46 1.69 1dg1H1 LYS 357 HD2 0.06 0.04 -0.02 -0.04 1.69 1.73 1dg1H1 LYS 357 HD3 0.06 -0.06 0.01 -0.04 1.68 1.65 1dg1H1 LYS 357 HE2 0.04 -0.05 -0.07 -0.04 2.99 2.88 1dg1H1 LYS 357 HE3 0.05 0.02 -0.07 -0.04 2.99 2.95 1dg1H1 MET 358 H 0.13 0.32 0.15 -0.55 8.47 8.53 1dg1H1 MET 358 HA 0.07 0.29 0.90 -0.75 4.52 5.03 1dg1H1 MET 358 HB2 0.12 0.01 -0.11 -0.04 2.15 2.13 1dg1H1 MET 358 HB3 0.16 -0.04 -0.30 -0.04 2.03 1.82 1dg1H1 MET 358 HG2 0.23 -0.02 -0.18 -0.04 2.63 2.62 1dg1H1 MET 358 HG3 0.14 0.02 -0.34 -0.04 2.56 2.34 1dg1H1 MET 358 HE3 0.35 -0.01 -0.23 -0.04 2.10 2.17 1dg1H1 VAL 359 H 0.01 0.68 0.30 -0.55 8.24 8.67 1dg1H1 VAL 359 HA -0.11 0.20 1.00 -0.75 4.13 4.47 1dg1H1 VAL 359 HB -0.04 -0.04 0.20 -0.04 2.12 2.20 1dg1H1 VAL 359 HG13 -0.10 0.00 -0.17 -0.04 0.97 0.67 1dg1H1 VAL 359 HG23 -0.00 -0.00 -0.05 -0.04 0.95 0.85 1dg1H1 VAL 360 H -0.61 0.68 0.35 -0.55 8.24 8.11 1dg1H1 VAL 360 HA -0.38 0.32 0.91 -0.75 4.13 4.23 1dg1H1 VAL 360 HB -2.13 0.02 -0.01 -0.04 2.12 -0.04 1dg1H1 VAL 360 HG13 -1.11 -0.01 -0.30 -0.04 0.97 -0.49 1dg1H1 VAL 360 HG23 -0.35 -0.00 -0.34 -0.04 0.95 0.21 1dg1H1 THR 361 H -0.29 0.34 0.18 -0.55 8.28 7.96 1dg1H1 THR 361 HA -0.21 0.24 0.85 -0.75 4.39 4.52 1dg1H1 THR 361 HB -0.11 -0.07 0.18 -0.04 4.32 4.28 1dg1H1 THR 361 HG23 -0.08 0.00 -0.14 -0.04 1.22 0.97 1dg1H1 LEU 362 H -0.13 0.84 0.22 -0.55 8.37 8.76 1dg1H1 LEU 362 HA -0.09 0.10 0.75 -0.75 4.35 4.36 1dg1H1 LEU 362 HB2 -0.05 -0.00 0.16 -0.04 1.64 1.71 1dg1H1 LEU 362 HB3 -0.03 -0.00 0.10 -0.04 1.64 1.67 1dg1H1 LEU 362 HG 0.07 0.09 -0.04 -0.04 1.64 1.72 1dg1H1 LEU 362 HD13 -0.22 -0.00 -0.01 -0.04 0.93 0.66 1dg1H1 LEU 362 HD23 -0.10 -0.03 -0.22 -0.04 0.89 0.50 1dg1H1 ILE 363 H -0.06 0.54 0.33 -0.55 8.25 8.51 1dg1H1 ILE 363 HA -0.16 0.03 0.43 -0.75 4.18 3.74 1dg1H1 ILE 363 HB -0.19 -0.03 0.18 -0.04 1.89 1.81 1dg1H1 ILE 363 HG12 -0.10 -0.03 -0.01 -0.04 1.49 1.31 1dg1H1 ILE 363 HG13 -0.06 0.16 -0.03 -0.04 1.21 1.24 1dg1H1 ILE 363 HG23 -0.55 -0.02 -0.06 -0.04 0.93 0.26 1dg1H1 ILE 363 HD13 -0.05 -0.04 -0.03 -0.04 0.88 0.72 1dg1H1 HIS 364 H -0.04 0.13 -0.02 -0.55 8.41 7.94 1dg1H1 HIS 364 HA -0.03 0.22 0.86 -0.75 4.63 4.92 1dg1H1 HIS 364 HB2 -0.02 -0.07 0.09 -0.04 3.26 3.22 1dg1H1 HIS 364 HB3 -0.03 0.13 0.10 -0.04 3.20 3.36 1dg1H1 HIS 364 HD2 -0.02 0.07 0.07 -0.04 6.97 7.05 1dg1H1 HIS 364 HE1 -0.00 -0.05 -0.01 -0.04 7.75 7.64 1dg1H1 PRO 365 HA -0.04 0.36 0.50 -0.51 4.44 4.75 1dg1H1 PRO 365 HB2 -0.07 -0.08 -0.18 -0.04 2.28 1.91 1dg1H1 PRO 365 HB3 -0.04 -0.01 -0.15 -0.04 2.02 1.79 1dg1H1 PRO 365 HG2 -0.01 -0.02 -0.07 -0.04 2.03 1.90 1dg1H1 PRO 365 HG3 -0.01 0.04 -0.09 -0.04 2.03 1.93 1dg1H1 PRO 365 HD2 0.11 0.18 0.24 -0.04 3.68 4.17 1dg1H1 PRO 365 HD3 0.02 0.13 0.04 -0.04 3.65 3.81 1dg1H1 ILE 366 H -0.12 0.66 0.42 -0.55 8.25 8.66 1dg1H1 ILE 366 HA -0.12 0.08 0.96 -0.75 4.18 4.34 1dg1H1 ILE 366 HB -0.43 0.01 0.08 -0.04 1.89 1.51 1dg1H1 ILE 366 HG12 -0.12 0.08 -0.31 -0.04 1.49 1.09 1dg1H1 ILE 366 HG13 -0.27 -0.01 -0.03 -0.04 1.21 0.86 1dg1H1 ILE 366 HG23 -0.38 0.03 -0.16 -0.04 0.93 0.38 1dg1H1 ILE 366 HD13 -0.07 0.00 0.06 -0.04 0.88 0.83 1dg1H1 ALA 367 H -0.11 0.21 0.09 -0.55 8.40 8.05 1dg1H1 ALA 367 HA -0.10 0.09 0.18 -0.75 4.34 3.76 1dg1H1 ALA 367 HB3 -0.07 -0.00 -0.13 -0.04 1.41 1.17 1dg1H1 MET 368 H 0.04 0.54 0.35 -0.55 8.47 8.85 1dg1H1 MET 368 HA -0.04 0.14 0.67 -0.75 4.52 4.54 1dg1H1 MET 368 HB2 -0.14 -0.02 0.03 -0.04 2.15 1.98 1dg1H1 MET 368 HB3 -0.26 0.04 -0.29 -0.04 2.03 1.48 1dg1H1 MET 368 HG2 -0.01 0.17 -0.02 -0.04 2.63 2.73 1dg1H1 MET 368 HG3 0.02 -0.04 -0.21 -0.04 2.56 2.29 1dg1H1 MET 368 HE3 -0.68 0.01 -0.19 -0.04 2.10 1.20 1dg1H1 ASP 369 H -0.02 0.35 0.22 -0.55 8.40 8.40 1dg1H1 ASP 369 HA -0.02 0.06 0.62 -0.75 4.63 4.54 1dg1H1 ASP 369 HB2 0.01 -0.03 -0.24 -0.04 2.71 2.42 1dg1H1 ASP 369 HB3 0.00 0.13 -0.03 -0.04 2.70 2.76 1dg1H1 ASP 370 H -0.02 0.09 0.16 -0.55 8.40 8.07 1dg1H1 ASP 370 HA 0.00 0.11 0.34 -0.75 4.63 4.32 1dg1H1 ASP 370 HB2 -0.00 -0.02 0.12 -0.04 2.71 2.76 1dg1H1 ASP 370 HB3 0.00 0.22 0.06 -0.04 2.70 2.94 1dg1H1 GLY 371 H 0.02 0.72 0.28 -0.55 8.43 8.91 1dg1H1 GLY 371 HA2 0.02 0.10 0.34 -0.51 4.01 3.96 1dg1H1 GLY 371 HA3 0.01 0.14 0.58 -0.51 4.01 4.23 1dg1H1 LEU 372 H 0.03 0.42 -0.16 -0.55 8.37 8.11 1dg1H1 LEU 372 HA 0.05 0.04 0.51 -0.75 4.35 4.19 1dg1H1 LEU 372 HB2 0.04 -0.01 0.18 -0.04 1.64 1.80 1dg1H1 LEU 372 HB3 0.07 -0.10 0.16 -0.04 1.64 1.74 1dg1H1 LEU 372 HG 0.29 0.15 -0.16 -0.04 1.64 1.88 1dg1H1 LEU 372 HD13 0.08 -0.03 0.08 -0.04 0.93 1.03 1dg1H1 LEU 372 HD23 0.10 -0.03 0.01 -0.04 0.89 0.92 1dg1H1 ARG 373 H 0.04 0.09 0.30 -0.55 8.46 8.34 1dg1H1 ARG 373 HA -0.09 0.27 1.03 -0.75 4.34 4.79 1dg1H1 ARG 373 HB2 -0.01 -0.08 0.21 -0.04 1.90 1.99 1dg1H1 ARG 373 HB3 -0.05 -0.07 0.06 -0.04 1.80 1.70 1dg1H1 ARG 373 HG2 -0.04 0.10 -0.07 -0.04 1.67 1.62 1dg1H1 ARG 373 HG3 -0.10 0.16 0.11 -0.04 1.67 1.80 1dg1H1 ARG 373 HD2 -0.02 -0.03 -0.12 -0.04 3.22 3.01 1dg1H1 ARG 373 HD3 -0.01 -0.05 0.06 -0.04 3.22 3.19 1dg1H1 PHE 374 H -0.43 0.60 0.36 -0.55 8.34 8.32 1dg1H1 PHE 374 HA -0.22 0.17 0.66 -0.75 4.62 4.47 1dg1H1 PHE 374 HB2 -0.75 0.01 -0.07 -0.04 3.15 2.30 1dg1H1 PHE 374 HB3 -1.24 0.08 -0.27 -0.04 3.06 1.60 1dg1H1 PHE 374 HD2 0.01 0.09 -0.54 -0.04 7.28 6.80 1dg1H1 PHE 374 HE2 0.28 -0.02 -0.40 -0.04 7.38 7.20 1dg1H1 PHE 374 HZ 0.40 -0.03 -0.27 -0.04 7.32 7.38 1dg1H1 ALA 375 H 0.14 0.39 0.28 -0.55 8.40 8.66 1dg1H1 ALA 375 HA 0.02 0.24 1.04 -0.75 4.34 4.88 1dg1H1 ALA 375 HB3 0.05 0.00 0.10 -0.04 1.41 1.51 1dg1H1 ILE 376 H 0.02 0.56 0.09 -0.55 8.25 8.38 1dg1H1 ILE 376 HA -0.20 0.34 0.94 -0.75 4.18 4.50 1dg1H1 ILE 376 HB -0.02 -0.12 0.02 -0.04 1.89 1.72 1dg1H1 ILE 376 HG12 -0.01 0.09 -0.23 -0.04 1.49 1.29 1dg1H1 ILE 376 HG13 0.29 -0.04 -0.44 -0.04 1.21 0.98 1dg1H1 ILE 376 HG23 -0.28 0.00 -0.21 -0.04 0.93 0.40 1dg1H1 ILE 376 HD13 0.25 -0.00 -0.24 -0.04 0.88 0.85 1dg1H1 ARG 377 H -0.17 0.75 0.23 -0.55 8.46 8.73 1dg1H1 ARG 377 HA -0.08 0.24 1.08 -0.75 4.34 4.82 1dg1H1 ARG 377 HB2 -0.06 -0.07 -0.12 -0.04 1.90 1.60 1dg1H1 ARG 377 HB3 -0.08 0.10 -0.38 -0.04 1.80 1.40 1dg1H1 ARG 377 HG2 -0.09 0.03 -0.34 -0.04 1.67 1.22 1dg1H1 ARG 377 HG3 -0.04 -0.12 -0.48 -0.04 1.67 0.98 1dg1H1 ARG 377 HD2 -0.30 -0.00 -0.18 -0.04 3.22 2.70 1dg1H1 ARG 377 HD3 -0.04 -0.07 -0.20 -0.04 3.22 2.87 1dg1H1 GLU 378 H -0.06 0.82 0.04 -0.55 8.60 8.85 1dg1H1 GLU 378 HA -0.08 0.08 0.76 -0.75 4.29 4.30 1dg1H1 GLU 378 HB2 -0.02 0.06 0.12 -0.04 2.09 2.21 1dg1H1 GLU 378 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 1dg1H1 GLU 378 HG2 -0.05 0.03 0.00 -0.04 2.34 2.28 1dg1H1 GLU 378 HG3 0.01 -0.00 -0.22 -0.04 2.34 2.09 1dg1H1 GLY 379 H -0.05 0.18 -0.02 -0.55 8.43 8.00 1dg1H1 GLY 379 HA2 -0.02 0.05 0.32 -0.51 4.01 3.85 1dg1H1 GLY 379 HA3 -0.02 0.04 0.59 -0.51 4.01 4.12 1dg1H1 GLY 380 H -0.03 0.13 0.23 -0.55 8.43 8.22 1dg1H1 GLY 380 HA2 -0.05 0.20 0.72 -0.51 4.01 4.37 1dg1H1 GLY 380 HA3 -0.04 -0.00 0.28 -0.51 4.01 3.74 1dg1H1 ARG 381 H -0.04 0.23 0.04 -0.55 8.46 8.14 1dg1H1 ARG 381 HA -0.04 0.09 0.59 -0.75 4.34 4.23 1dg1H1 ARG 381 HB2 -0.03 0.03 0.14 -0.04 1.90 2.00 1dg1H1 ARG 381 HB3 -0.03 0.22 0.01 -0.04 1.80 1.95 1dg1H1 ARG 381 HG2 -0.02 0.04 0.02 -0.04 1.67 1.66 1dg1H1 ARG 381 HG3 -0.02 -0.15 0.07 -0.04 1.67 1.53 1dg1H1 ARG 381 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.17 1dg1H1 ARG 381 HD3 -0.01 0.12 0.00 -0.04 3.22 3.29 1dg1H1 THR 382 H -0.05 0.16 0.19 -0.55 8.28 8.03 1dg1H1 THR 382 HA -0.06 0.03 0.53 -0.75 4.39 4.14 1dg1H1 THR 382 HB -0.04 0.03 0.13 -0.04 4.32 4.40 1dg1H1 THR 382 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 1dg1H1 VAL 383 H -0.05 0.90 0.57 -0.55 8.24 9.12 1dg1H1 VAL 383 HA -0.05 0.13 0.90 -0.75 4.13 4.36 1dg1H1 VAL 383 HB -0.04 0.08 -0.07 -0.04 2.12 2.05 1dg1H1 VAL 383 HG13 -0.01 -0.05 -0.04 -0.04 0.97 0.83 1dg1H1 VAL 383 HG23 -0.03 0.00 -0.16 -0.04 0.95 0.73 1dg1H1 GLY 384 H -0.03 0.32 0.41 -0.55 8.43 8.59 1dg1H1 GLY 384 HA2 -0.04 0.21 0.75 -0.51 4.01 4.42 1dg1H1 GLY 384 HA3 0.00 -0.00 0.35 -0.51 4.01 3.85 1dg1H1 ALA 385 H 0.02 0.42 0.36 -0.55 8.40 8.65 1dg1H1 ALA 385 HA -0.08 0.25 0.98 -0.75 4.34 4.73 1dg1H1 ALA 385 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 1dg1H1 GLY 386 H -0.58 0.78 0.39 -0.55 8.43 8.47 1dg1H1 GLY 386 HA2 -0.25 0.24 0.95 -0.51 4.01 4.44 1dg1H1 GLY 386 HA3 -0.84 -0.09 0.29 -0.51 4.01 2.86 1dg1H1 VAL 387 H -0.14 0.30 0.32 -0.55 8.24 8.17 1dg1H1 VAL 387 HA -0.09 0.30 0.87 -0.75 4.13 4.45 1dg1H1 VAL 387 HB -0.06 0.22 -0.07 -0.04 2.12 2.17 1dg1H1 VAL 387 HG13 0.01 -0.03 -0.01 -0.04 0.97 0.89 1dg1H1 VAL 387 HG23 0.02 0.06 -0.26 -0.04 0.95 0.72 1dg1H1 VAL 388 H 0.11 0.80 0.11 -0.55 8.24 8.71 1dg1H1 VAL 388 HA 0.23 0.02 0.50 -0.75 4.13 4.12 1dg1H1 VAL 388 HB 0.01 -0.02 0.20 -0.04 2.12 2.27 1dg1H1 VAL 388 HG13 -0.04 -0.03 -0.30 -0.04 0.97 0.55 1dg1H1 VAL 388 HG23 -0.20 0.06 -0.09 -0.04 0.95 0.68 1dg1H1 ALA 389 H 0.18 0.29 0.59 -0.55 8.40 8.92 1dg1H1 ALA 389 HA 0.06 0.31 0.50 -0.75 4.34 4.45 1dg1H1 ALA 389 HB3 0.09 -0.05 -0.09 -0.04 1.41 1.32 1dg1H1 LYS 390 H 0.11 0.35 0.03 -0.55 8.42 8.35 1dg1H1 LYS 390 HA 0.01 0.03 0.27 -0.75 4.32 3.87 1dg1H1 LYS 390 HB2 -0.00 0.01 0.16 -0.04 1.87 2.00 1dg1H1 LYS 390 HB3 0.02 0.25 -0.04 -0.04 1.79 1.98 1dg1H1 LYS 390 HG2 0.03 -0.12 -0.09 -0.04 1.46 1.24 1dg1H1 LYS 390 HG3 0.01 0.02 -0.38 -0.04 1.46 1.07 1dg1H1 LYS 390 HD2 -0.00 0.04 -0.04 -0.04 1.69 1.66 1dg1H1 LYS 390 HD3 0.01 0.04 -0.06 -0.04 1.68 1.62 1dg1H1 LYS 390 HE2 0.00 0.01 -0.10 -0.04 2.99 2.87 1dg1H1 LYS 390 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1dg1H1 VAL 391 H -0.05 0.16 0.09 -0.55 8.24 7.89 1dg1H1 VAL 391 HA -0.03 0.05 0.69 -0.75 4.13 4.09 1dg1H1 VAL 391 HB -0.25 0.02 0.11 -0.04 2.12 1.96 1dg1H1 VAL 391 HG13 -0.91 0.02 -0.10 -0.04 0.97 -0.06 1dg1H1 VAL 391 HG23 -0.17 0.03 -0.09 -0.04 0.95 0.67 1dg1H1 LEU 392 H -0.00 0.41 0.35 -0.55 8.37 8.58 1dg1H1 LEU 392 HA -0.03 0.19 0.80 -0.75 4.35 4.56 1dg1H1 LEU 392 HB2 -0.01 -0.04 -0.30 -0.04 1.64 1.25 1dg1H1 LEU 392 HB3 -0.02 -0.02 -0.08 -0.04 1.64 1.48 1dg1H1 LEU 392 HG 0.02 0.00 -0.14 -0.04 1.64 1.48 1dg1H1 LEU 392 HD13 -0.02 -0.01 -0.18 -0.04 0.93 0.68 1dg1H1 LEU 392 HD23 -0.00 0.02 -0.11 -0.04 0.89 0.76 1dg1H1 SER 393 H -0.02 0.62 0.19 -0.55 8.46 8.71