============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 14 1.000 -42.779 -52.337 35.492 -99.200 -91.000 TYR 19 0.840 -39.477 -50.847 39.709 -99.200 -91.000 TYR 39 0.840 -50.368 -53.799 45.960 -99.200 -91.000 TYR 40 0.840 -54.982 -63.868 45.257 -99.200 -91.000 HIS 41 0.900 -53.639 -63.260 40.295 -99.200 -91.000 PHE 42 1.000 -48.475 -60.608 39.350 -99.200 -91.000 PHE 49 1.000 -38.731 -54.584 36.491 -99.200 -91.000 TRP 60 1.040 -32.282 -63.333 24.886 -99.200 -91.000 TRP6 60 1.020 -32.473 -62.854 22.575 -99.200 -91.000 TRP 64 1.040 -28.689 -68.095 21.846 -99.200 -91.000 TRP6 64 1.020 -28.097 -67.532 19.630 -99.200 -91.000 PHE 78 1.000 -19.769 -61.665 19.429 -99.200 -91.000 TYR 79 0.840 -20.097 -61.707 12.473 -99.200 -91.000 TYR 81 0.840 -27.232 -63.600 22.454 -99.200 -91.000 TYR 90 0.840 -39.817 -62.615 23.903 -99.200 -91.000 TYR 91 0.840 -31.933 -58.349 29.191 -99.200 -91.000 TYR 92 0.840 -30.829 -57.673 24.324 -99.200 -91.000 PHE 101 1.000 -36.465 -54.617 40.621 -99.200 -91.000 TYR 102 0.840 -27.963 -54.835 39.924 -99.200 -91.000 TYR 105 0.840 -36.324 -51.924 45.014 -99.200 -91.000 TYR 106 0.840 -26.122 -51.397 44.851 -99.200 -91.000 TYR 122 0.840 -27.480 -59.483 29.649 -99.200 -91.000 TYR 126 0.840 -23.149 -61.927 24.281 -99.200 -91.000 HIS 127 0.900 -18.856 -68.994 30.487 -99.200 -91.000 PHE 130 1.000 -17.091 -64.422 23.478 -99.200 -91.000 TRP 139 1.040 -13.443 -68.008 20.135 -99.200 -91.000 TRP6 139 1.020 -15.373 -67.380 18.926 -99.200 -91.000 PHE 161 1.000 -27.027 -46.087 25.671 -99.200 -91.000 HIS 163 0.900 -34.141 -49.105 21.258 -99.200 -91.000 PHE 177 1.000 -19.436 -55.053 19.658 -99.200 -91.000 PHE 181 1.000 -15.952 -58.325 21.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gbyE1 ASN 2 HA -0.00 -0.05 0.18 -0.75 4.76 4.14 2gbyE1 ASN 2 HB2 0.00 -0.09 0.16 -0.04 2.88 2.90 2gbyE1 ASN 2 HB3 0.01 0.06 0.08 -0.04 2.79 2.89 2gbyE1 ASN 2 HD21 0.01 0.04 -0.00 -0.04 7.03 7.04 2gbyE1 ASN 2 HD22 0.01 0.01 0.02 -0.04 7.74 7.73 2gbyE1 LEU 3 H 0.01 0.26 0.13 -0.55 8.37 8.23 2gbyE1 LEU 3 HA 0.01 0.15 0.42 -0.75 4.35 4.17 2gbyE1 LEU 3 HB2 0.06 -0.03 0.14 -0.04 1.64 1.77 2gbyE1 LEU 3 HB3 0.05 -0.03 -0.02 -0.04 1.64 1.59 2gbyE1 LEU 3 HG 0.03 0.04 0.10 -0.04 1.64 1.76 2gbyE1 LEU 3 HD13 0.05 -0.02 0.06 -0.04 0.93 0.97 2gbyE1 LEU 3 HD23 0.02 0.02 0.08 -0.04 0.89 0.97 2gbyE1 LYS 4 H -0.17 0.12 -0.24 -0.55 8.42 7.58 2gbyE1 LYS 4 HA -0.28 0.07 0.37 -0.75 4.32 3.73 2gbyE1 LYS 4 HB2 -0.91 0.03 0.08 -0.04 1.87 1.04 2gbyE1 LYS 4 HB3 -0.18 -0.01 0.02 -0.04 1.79 1.59 2gbyE1 LYS 4 HG2 0.06 -0.01 -0.20 -0.04 1.46 1.27 2gbyE1 LYS 4 HG3 -0.40 0.01 0.02 -0.04 1.46 1.05 2gbyE1 LYS 4 HD2 -0.09 0.02 0.00 -0.04 1.69 1.58 2gbyE1 LYS 4 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.57 2gbyE1 LYS 4 HE2 0.13 -0.03 -0.04 -0.04 2.99 3.01 2gbyE1 LYS 4 HE3 -0.07 0.06 -0.01 -0.04 2.99 2.93 2gbyE1 ASP 5 H -0.03 0.16 -0.30 -0.55 8.40 7.68 2gbyE1 ASP 5 HA 0.03 0.03 0.45 -0.75 4.63 4.38 2gbyE1 ASP 5 HB2 0.00 0.16 0.14 -0.04 2.71 2.97 2gbyE1 ASP 5 HB3 0.01 0.02 -0.01 -0.04 2.70 2.67 2gbyE1 LYS 6 H 0.00 0.40 -0.17 -0.55 8.42 8.09 2gbyE1 LYS 6 HA -0.00 0.04 0.45 -0.75 4.32 4.06 2gbyE1 LYS 6 HB2 0.01 0.08 0.16 -0.04 1.87 2.08 2gbyE1 LYS 6 HB3 -0.00 0.03 0.07 -0.04 1.79 1.85 2gbyE1 LYS 6 HG2 0.00 -0.05 -0.02 -0.04 1.46 1.34 2gbyE1 LYS 6 HG3 0.00 0.15 -0.12 -0.04 1.46 1.45 2gbyE1 LYS 6 HD2 0.01 0.07 0.01 -0.04 1.69 1.73 2gbyE1 LYS 6 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 2gbyE1 LYS 6 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 2gbyE1 LYS 6 HE3 0.00 -0.04 -0.13 -0.04 2.99 2.79 2gbyE1 ILE 7 H 0.04 0.59 -0.12 -0.55 8.25 8.21 2gbyE1 ILE 7 HA -0.00 0.04 0.33 -0.75 4.18 3.79 2gbyE1 ILE 7 HB 0.21 0.08 0.14 -0.04 1.89 2.28 2gbyE1 ILE 7 HG12 0.08 0.64 0.15 -0.04 1.49 2.32 2gbyE1 ILE 7 HG13 0.23 -0.07 -0.04 -0.04 1.21 1.29 2gbyE1 ILE 7 HG23 0.04 -0.03 -0.14 -0.04 0.93 0.77 2gbyE1 ILE 7 HD13 0.05 -0.04 -0.11 -0.04 0.88 0.75 2gbyE1 LEU 8 H 0.03 0.51 -0.07 -0.55 8.37 8.29 2gbyE1 LEU 8 HA -0.12 -0.05 0.34 -0.75 4.35 3.76 2gbyE1 LEU 8 HB2 0.02 0.12 0.11 -0.04 1.64 1.84 2gbyE1 LEU 8 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.53 2gbyE1 LEU 8 HG 0.08 0.11 0.07 -0.04 1.64 1.86 2gbyE1 LEU 8 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.92 2gbyE1 LEU 8 HD23 -0.29 -0.03 -0.03 -0.04 0.89 0.50 2gbyE1 GLY 9 H -0.01 0.42 -0.45 -0.55 8.43 7.85 2gbyE1 GLY 9 HA2 -0.00 0.01 0.41 -0.51 4.01 3.92 2gbyE1 GLY 9 HA3 -0.01 0.10 0.30 -0.51 4.01 3.89 2gbyE1 VAL 10 H -0.03 0.70 0.04 -0.55 8.24 8.40 2gbyE1 VAL 10 HA -0.05 0.02 0.42 -0.75 4.13 3.76 2gbyE1 VAL 10 HB -0.06 0.05 0.10 -0.04 2.12 2.17 2gbyE1 VAL 10 HG13 -0.08 -0.04 -0.16 -0.04 0.97 0.65 2gbyE1 VAL 10 HG23 -0.03 0.05 -0.07 -0.04 0.95 0.86 2gbyE1 ALA 11 H -0.10 0.92 -0.07 -0.55 8.40 8.61 2gbyE1 ALA 11 HA -0.37 -0.05 0.37 -0.75 4.34 3.53 2gbyE1 ALA 11 HB3 -0.14 -0.01 -0.00 -0.04 1.41 1.22 2gbyE1 LYS 12 H -0.01 0.61 -0.14 -0.55 8.42 8.32 2gbyE1 LYS 12 HA 0.26 -0.07 0.34 -0.75 4.32 4.10 2gbyE1 LYS 12 HB2 0.04 -0.02 0.15 -0.04 1.87 1.99 2gbyE1 LYS 12 HB3 0.01 0.20 0.17 -0.04 1.79 2.14 2gbyE1 LYS 12 HG2 0.02 0.01 -0.25 -0.04 1.46 1.21 2gbyE1 LYS 12 HG3 0.03 -0.09 -0.00 -0.04 1.46 1.35 2gbyE1 LYS 12 HD2 0.03 -0.05 0.00 -0.04 1.69 1.64 2gbyE1 LYS 12 HD3 0.02 0.06 -0.01 -0.04 1.68 1.71 2gbyE1 LYS 12 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.95 2gbyE1 LYS 12 HE3 0.04 -0.10 0.00 -0.04 2.99 2.89 2gbyE1 GLU 13 H -0.04 0.46 -0.29 -0.55 8.60 8.19 2gbyE1 GLU 13 HA -0.02 0.04 0.41 -0.75 4.29 3.97 2gbyE1 GLU 13 HB2 -0.05 0.11 0.16 -0.04 2.09 2.27 2gbyE1 GLU 13 HB3 -0.04 -0.05 -0.00 -0.04 1.99 1.86 2gbyE1 GLU 13 HG2 -0.03 0.17 0.04 -0.04 2.34 2.49 2gbyE1 GLU 13 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24 2gbyE1 LEU 14 H -0.14 0.60 -0.08 -0.55 8.37 8.21 2gbyE1 LEU 14 HA -0.08 0.02 0.45 -0.75 4.35 3.99 2gbyE1 LEU 14 HB2 -0.36 0.10 0.18 -0.04 1.64 1.51 2gbyE1 LEU 14 HB3 -0.21 -0.10 -0.01 -0.04 1.64 1.27 2gbyE1 LEU 14 HG -0.13 0.17 0.03 -0.04 1.64 1.67 2gbyE1 LEU 14 HD13 -0.16 -0.03 -0.17 -0.04 0.93 0.53 2gbyE1 LEU 14 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.73 2gbyE1 PHE 15 H -0.21 0.73 0.00 -0.55 8.34 8.31 2gbyE1 PHE 15 HA 0.02 0.15 0.36 -0.75 4.62 4.40 2gbyE1 PHE 15 HB2 0.10 0.14 0.09 -0.04 3.15 3.44 2gbyE1 PHE 15 HB3 0.22 -0.11 -0.10 -0.04 3.06 3.03 2gbyE1 PHE 15 HD2 0.07 0.10 -0.10 -0.04 7.28 7.31 2gbyE1 PHE 15 HE2 -0.08 0.04 -0.03 -0.04 7.38 7.27 2gbyE1 PHE 15 HZ 0.07 -0.07 -0.02 -0.04 7.32 7.26 2gbyE1 ILE 16 H 0.11 0.51 -0.34 -0.55 8.25 7.98 2gbyE1 ILE 16 HA 0.05 -0.04 0.34 -0.75 4.18 3.77 2gbyE1 ILE 16 HB -0.00 0.12 0.12 -0.04 1.89 2.08 2gbyE1 ILE 16 HG12 -0.01 -0.09 -0.30 -0.04 1.49 1.05 2gbyE1 ILE 16 HG13 0.05 0.24 0.03 -0.04 1.21 1.49 2gbyE1 ILE 16 HG23 -0.05 0.04 -0.14 -0.04 0.93 0.73 2gbyE1 ILE 16 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.66 2gbyE1 LYS 17 H 0.01 0.39 -0.18 -0.55 8.42 8.09 2gbyE1 LYS 17 HA -0.02 0.07 0.56 -0.75 4.32 4.17 2gbyE1 LYS 17 HB2 -0.03 0.03 0.13 -0.04 1.87 1.95 2gbyE1 LYS 17 HB3 -0.03 -0.01 0.20 -0.04 1.79 1.92 2gbyE1 LYS 17 HG2 -0.02 -0.02 -0.19 -0.04 1.46 1.18 2gbyE1 LYS 17 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.42 2gbyE1 LYS 17 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 2gbyE1 LYS 17 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.53 2gbyE1 LYS 17 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2gbyE1 LYS 17 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.94 2gbyE1 ASN 18 H 0.02 0.77 0.11 -0.55 8.53 8.88 2gbyE1 ASN 18 HA 0.01 0.14 0.76 -0.75 4.76 4.92 2gbyE1 ASN 18 HB2 0.01 0.05 -0.04 -0.04 2.88 2.86 2gbyE1 ASN 18 HB3 0.00 -0.14 -0.11 -0.04 2.79 2.49 2gbyE1 ASN 18 HD21 -0.05 -0.03 -0.05 -0.04 7.03 6.86 2gbyE1 ASN 18 HD22 -0.06 -0.06 -0.16 -0.04 7.74 7.43 2gbyE1 GLY 19 H 0.11 0.35 0.18 -0.55 8.43 8.53 2gbyE1 GLY 19 HA2 0.09 0.07 0.30 -0.51 4.01 3.96 2gbyE1 GLY 19 HA3 0.07 0.09 0.81 -0.51 4.01 4.47 2gbyE1 TYR 20 H 0.14 0.10 0.15 -0.55 8.29 8.13 2gbyE1 TYR 20 HA 0.05 0.17 0.64 -0.75 4.56 4.67 2gbyE1 TYR 20 HB2 -0.37 0.11 0.18 -0.04 3.06 2.94 2gbyE1 TYR 20 HB3 -0.08 -0.07 0.13 -0.04 2.98 2.92 2gbyE1 TYR 20 HD2 -0.82 0.00 -0.09 -0.04 7.15 6.20 2gbyE1 TYR 20 HE2 -0.09 -0.00 -0.06 -0.04 6.85 6.65 2gbyE1 ASN 21 H 0.12 0.05 0.02 -0.55 8.53 8.17 2gbyE1 ASN 21 HA -0.06 0.11 0.36 -0.75 4.76 4.42 2gbyE1 ASN 21 HB2 0.04 -0.01 0.06 -0.04 2.88 2.93 2gbyE1 ASN 21 HB3 0.03 0.05 -0.02 -0.04 2.79 2.81 2gbyE1 ASN 21 HD21 0.06 0.03 0.00 -0.04 7.03 7.08 2gbyE1 ASN 21 HD22 0.05 0.05 0.02 -0.04 7.74 7.81 2gbyE1 ALA 22 H 0.02 0.09 -0.27 -0.55 8.40 7.69 2gbyE1 ALA 22 HA -0.01 0.05 0.24 -0.75 4.34 3.86 2gbyE1 ALA 22 HB3 -0.00 0.02 -0.07 -0.04 1.41 1.32 2gbyE1 THR 23 H -0.02 0.16 -0.87 -0.55 8.28 7.00 2gbyE1 THR 23 HA -0.10 0.00 0.50 -0.75 4.39 4.03 2gbyE1 THR 23 HB 0.04 0.14 0.11 -0.04 4.32 4.57 2gbyE1 THR 23 HG23 -0.68 -0.04 -0.16 -0.04 1.22 0.30 2gbyE1 THR 24 H -0.08 0.16 0.22 -0.55 8.28 8.03 2gbyE1 THR 24 HA -0.05 0.27 0.89 -0.75 4.39 4.75 2gbyE1 THR 24 HB -0.01 -0.10 0.12 -0.04 4.32 4.29 2gbyE1 THR 24 HG23 -0.02 0.11 -0.03 -0.04 1.22 1.23 2gbyE1 THR 25 H -0.00 0.24 0.17 -0.55 8.28 8.13 2gbyE1 THR 25 HA -0.08 0.10 0.33 -0.75 4.39 4.00 2gbyE1 THR 25 HB 0.02 0.03 0.14 -0.04 4.32 4.47 2gbyE1 THR 25 HG23 0.14 0.01 -0.01 -0.04 1.22 1.31 2gbyE1 GLY 26 H -0.00 0.08 -0.35 -0.55 8.43 7.61 2gbyE1 GLY 26 HA2 0.00 0.04 0.37 -0.51 4.01 3.91 2gbyE1 GLY 26 HA3 0.00 0.09 0.26 -0.51 4.01 3.85 2gbyE1 GLU 27 H -0.04 0.14 -0.09 -0.55 8.60 8.07 2gbyE1 GLU 27 HA -0.04 0.05 0.43 -0.75 4.29 3.98 2gbyE1 GLU 27 HB2 -0.05 -0.01 0.15 -0.04 2.09 2.14 2gbyE1 GLU 27 HB3 -0.08 0.09 0.12 -0.04 1.99 2.08 2gbyE1 GLU 27 HG2 -0.07 0.01 -0.12 -0.04 2.34 2.11 2gbyE1 GLU 27 HG3 -0.04 0.00 0.06 -0.04 2.34 2.31 2gbyE1 ILE 28 H -0.09 0.36 -0.32 -0.55 8.25 7.65 2gbyE1 ILE 28 HA -0.11 0.07 0.28 -0.75 4.18 3.66 2gbyE1 ILE 28 HB -0.10 0.11 0.06 -0.04 1.89 1.92 2gbyE1 ILE 28 HG12 -0.27 0.02 -0.09 -0.04 1.49 1.11 2gbyE1 ILE 28 HG13 -0.20 0.10 -0.11 -0.04 1.21 0.95 2gbyE1 ILE 28 HG23 -0.09 -0.01 -0.18 -0.04 0.93 0.61 2gbyE1 ILE 28 HD13 -0.24 -0.02 -0.11 -0.04 0.88 0.47 2gbyE1 VAL 29 H -0.05 0.43 -0.28 -0.55 8.24 7.79 2gbyE1 VAL 29 HA -0.02 -0.02 0.18 -0.75 4.13 3.52 2gbyE1 VAL 29 HB -0.01 0.21 0.15 -0.04 2.12 2.43 2gbyE1 VAL 29 HG13 0.01 -0.07 -0.46 -0.04 0.97 0.40 2gbyE1 VAL 29 HG23 -0.03 -0.01 -0.26 -0.04 0.95 0.61 2gbyE1 LYS 30 H -0.03 0.39 -0.17 -0.55 8.42 8.05 2gbyE1 LYS 30 HA -0.01 0.05 0.48 -0.75 4.32 4.08 2gbyE1 LYS 30 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.87 2gbyE1 LYS 30 HB3 -0.03 0.06 0.20 -0.04 1.79 1.98 2gbyE1 LYS 30 HG2 -0.02 0.05 -0.26 -0.04 1.46 1.19 2gbyE1 LYS 30 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 2gbyE1 LYS 30 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2gbyE1 LYS 30 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2gbyE1 LYS 30 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 2gbyE1 LYS 30 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2gbyE1 LEU 31 H -0.04 0.49 0.00 -0.55 8.37 8.28 2gbyE1 LEU 31 HA -0.02 0.04 0.40 -0.75 4.35 4.01 2gbyE1 LEU 31 HB2 -0.05 0.05 0.02 -0.04 1.64 1.61 2gbyE1 LEU 31 HB3 -0.04 -0.02 0.11 -0.04 1.64 1.66 2gbyE1 LEU 31 HG -0.04 0.12 0.13 -0.04 1.64 1.81 2gbyE1 LEU 31 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.78 2gbyE1 LEU 31 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.80 2gbyE1 SER 32 H -0.02 0.25 -0.68 -0.55 8.46 7.46 2gbyE1 SER 32 HA -0.01 0.20 0.85 -0.75 4.49 4.76 2gbyE1 SER 32 HB2 -0.00 -0.12 -0.15 -0.04 3.95 3.64 2gbyE1 SER 32 HB3 -0.03 0.02 -0.11 -0.04 3.93 3.77 2gbyE1 GLU 33 H -0.01 0.45 -0.24 -0.55 8.60 8.26 2gbyE1 GLU 33 HA -0.00 0.04 0.38 -0.75 4.29 3.96 2gbyE1 GLU 33 HB2 0.00 0.13 -0.01 -0.04 2.09 2.17 2gbyE1 GLU 33 HB3 0.00 -0.07 0.20 -0.04 1.99 2.08 2gbyE1 GLU 33 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.30 2gbyE1 GLU 33 HG3 -0.01 0.06 -0.16 -0.04 2.34 2.19 2gbyE1 SER 34 H 0.00 0.50 0.02 -0.55 8.46 8.44 2gbyE1 SER 34 HA 0.02 0.15 0.70 -0.75 4.49 4.60 2gbyE1 SER 34 HB2 0.02 0.22 -0.34 -0.04 3.95 3.82 2gbyE1 SER 34 HB3 0.02 -0.05 -0.08 -0.04 3.93 3.79 2gbyE1 SER 35 H 0.04 0.19 0.15 -0.55 8.46 8.29 2gbyE1 SER 35 HA 0.02 0.25 0.84 -0.75 4.49 4.85 2gbyE1 SER 35 HB2 0.04 -0.04 0.10 -0.04 3.95 4.00 2gbyE1 SER 35 HB3 0.02 0.20 -0.10 -0.04 3.93 4.00 2gbyE1 LYS 36 H 0.05 0.25 0.14 -0.55 8.42 8.31 2gbyE1 LYS 36 HA -0.04 0.10 0.37 -0.75 4.32 4.00 2gbyE1 LYS 36 HB2 0.13 -0.01 0.15 -0.04 1.87 2.10 2gbyE1 LYS 36 HB3 0.34 0.07 -0.02 -0.04 1.79 2.13 2gbyE1 LYS 36 HG2 0.06 -0.01 -0.07 -0.04 1.46 1.40 2gbyE1 LYS 36 HG3 0.06 0.04 0.05 -0.04 1.46 1.56 2gbyE1 LYS 36 HD2 0.11 0.05 0.02 -0.04 1.69 1.83 2gbyE1 LYS 36 HD3 0.25 0.03 -0.01 -0.04 1.68 1.91 2gbyE1 LYS 36 HE2 0.11 -0.11 -0.06 -0.04 2.99 2.88 2gbyE1 LYS 36 HE3 0.06 0.00 0.00 -0.04 2.99 3.01 2gbyE1 GLY 37 H 0.11 0.10 -0.14 -0.55 8.43 7.96 2gbyE1 GLY 37 HA2 0.21 0.11 0.35 -0.51 4.01 4.17 2gbyE1 GLY 37 HA3 0.10 0.08 0.26 -0.51 4.01 3.94 2gbyE1 ASN 38 H 0.06 0.00 -0.24 -0.55 8.53 7.82 2gbyE1 ASN 38 HA 0.05 0.07 0.35 -0.75 4.76 4.47 2gbyE1 ASN 38 HB2 0.03 -0.01 0.11 -0.04 2.88 2.96 2gbyE1 ASN 38 HB3 0.07 -0.05 0.14 -0.04 2.79 2.91 2gbyE1 ASN 38 HD21 0.17 -0.04 -0.05 -0.04 7.03 7.06 2gbyE1 ASN 38 HD22 0.10 -0.02 -0.04 -0.04 7.74 7.73 2gbyE1 LEU 39 H 0.06 0.59 -0.19 -0.55 8.37 8.28 2gbyE1 LEU 39 HA 0.18 -0.00 0.38 -0.75 4.35 4.16 2gbyE1 LEU 39 HB2 -0.02 -0.02 0.02 -0.04 1.64 1.59 2gbyE1 LEU 39 HB3 -0.24 0.06 0.17 -0.04 1.64 1.59 2gbyE1 LEU 39 HG 0.10 -0.02 -0.05 -0.04 1.64 1.63 2gbyE1 LEU 39 HD13 -0.13 -0.03 -0.05 -0.04 0.93 0.68 2gbyE1 LEU 39 HD23 -0.23 -0.01 -0.32 -0.04 0.89 0.29 2gbyE1 TYR 40 H 0.02 0.71 0.03 -0.55 8.29 8.50 2gbyE1 TYR 40 HA 0.13 0.24 0.35 -0.75 4.56 4.53 2gbyE1 TYR 40 HB2 0.08 0.03 0.14 -0.04 3.06 3.27 2gbyE1 TYR 40 HB3 0.07 0.00 0.02 -0.04 2.98 3.03 2gbyE1 TYR 40 HD2 0.08 0.15 -0.10 -0.04 7.15 7.23 2gbyE1 TYR 40 HE2 0.07 -0.14 0.01 -0.04 6.85 6.74 2gbyE1 TYR 41 H 0.24 0.45 -0.29 -0.55 8.29 8.14 2gbyE1 TYR 41 HA -0.00 0.00 0.37 -0.75 4.56 4.17 2gbyE1 TYR 41 HB2 -0.04 -0.06 0.04 -0.04 3.06 2.96 2gbyE1 TYR 41 HB3 -0.10 0.07 0.15 -0.04 2.98 3.06 2gbyE1 TYR 41 HD2 -0.43 0.00 -0.07 -0.04 7.15 6.61 2gbyE1 TYR 41 HE2 -0.34 -0.03 -0.04 -0.04 6.85 6.40 2gbyE1 HIS 42 H 0.10 0.44 -0.10 -0.55 8.41 8.30 2gbyE1 HIS 42 HA -0.44 -0.00 0.41 -0.75 4.63 3.85 2gbyE1 HIS 42 HB2 -0.34 0.15 0.18 -0.04 3.26 3.22 2gbyE1 HIS 42 HB3 -1.34 -0.07 -0.03 -0.04 3.20 1.72 2gbyE1 HIS 42 HD2 0.05 0.06 -0.03 -0.04 6.97 7.01 2gbyE1 HIS 42 HE1 0.06 0.00 0.02 -0.04 7.75 7.78 2gbyE1 PHE 43 H -0.01 0.72 -0.11 -0.55 8.34 8.39 2gbyE1 PHE 43 HA 0.05 0.07 0.80 -0.75 4.62 4.78 2gbyE1 PHE 43 HB2 0.05 0.01 -0.01 -0.04 3.15 3.15 2gbyE1 PHE 43 HB3 0.07 -0.13 -0.05 -0.04 3.06 2.91 2gbyE1 PHE 43 HD2 0.04 0.04 -0.04 -0.04 7.28 7.28 2gbyE1 PHE 43 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 2gbyE1 PHE 43 HZ -0.05 0.06 0.01 -0.04 7.32 7.30 2gbyE1 LYS 44 H 0.12 0.10 0.06 -0.55 8.42 8.15 2gbyE1 LYS 44 HA 0.11 0.24 0.40 -0.75 4.32 4.32 2gbyE1 LYS 44 HB2 0.10 -0.17 0.14 -0.04 1.87 1.90 2gbyE1 LYS 44 HB3 0.08 -0.01 0.04 -0.04 1.79 1.86 2gbyE1 LYS 44 HG2 0.02 0.09 0.06 -0.04 1.46 1.58 2gbyE1 LYS 44 HG3 0.03 0.03 0.10 -0.04 1.46 1.58 2gbyE1 LYS 44 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 2gbyE1 LYS 44 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 2gbyE1 LYS 44 HE2 0.05 0.03 0.04 -0.04 2.99 3.08 2gbyE1 LYS 44 HE3 0.06 -0.10 0.03 -0.04 2.99 2.94 2gbyE1 THR 45 H 0.20 0.00 -0.10 -0.55 8.28 7.83 2gbyE1 THR 45 HA 0.37 0.33 0.82 -0.75 4.39 5.15 2gbyE1 THR 45 HB 0.17 -0.10 0.20 -0.04 4.32 4.54 2gbyE1 THR 45 HG23 0.11 0.05 -0.18 -0.04 1.22 1.16 2gbyE1 LYS 46 H 0.24 0.23 0.17 -0.55 8.42 8.50 2gbyE1 LYS 46 HA 0.15 0.13 0.45 -0.75 4.32 4.30 2gbyE1 LYS 46 HB2 0.14 -0.00 0.14 -0.04 1.87 2.11 2gbyE1 LYS 46 HB3 0.19 -0.00 0.15 -0.04 1.79 2.09 2gbyE1 LYS 46 HG2 0.27 -0.02 -0.20 -0.04 1.46 1.46 2gbyE1 LYS 46 HG3 0.16 0.00 0.03 -0.04 1.46 1.60 2gbyE1 LYS 46 HD2 -0.02 -0.10 0.08 -0.04 1.69 1.61 2gbyE1 LYS 46 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 2gbyE1 LYS 46 HE2 -1.08 -0.13 -0.01 -0.04 2.99 1.73 2gbyE1 LYS 46 HE3 -0.11 0.05 0.04 -0.04 2.99 2.93 2gbyE1 GLU 47 H 0.18 0.07 -0.07 -0.55 8.60 8.24 2gbyE1 GLU 47 HA 0.40 0.15 0.40 -0.75 4.29 4.49 2gbyE1 GLU 47 HB2 -0.16 0.09 0.08 -0.04 2.09 2.06 2gbyE1 GLU 47 HB3 0.04 -0.08 0.09 -0.04 1.99 2.01 2gbyE1 GLU 47 HG2 0.23 0.00 -0.23 -0.04 2.34 2.30 2gbyE1 GLU 47 HG3 -0.32 0.07 -0.02 -0.04 2.34 2.03 2gbyE1 ASN 48 H 0.14 -0.00 -0.30 -0.55 8.53 7.82 2gbyE1 ASN 48 HA 0.09 0.10 0.34 -0.75 4.76 4.53 2gbyE1 ASN 48 HB2 0.11 -0.02 0.09 -0.04 2.88 3.02 2gbyE1 ASN 48 HB3 0.17 -0.01 0.04 -0.04 2.79 2.95 2gbyE1 ASN 48 HD21 0.13 0.11 0.03 -0.04 7.03 7.26 2gbyE1 ASN 48 HD22 0.23 -0.07 0.01 -0.04 7.74 7.86 2gbyE1 LEU 49 H 0.12 0.41 -0.33 -0.55 8.37 8.03 2gbyE1 LEU 49 HA -0.29 0.06 0.40 -0.75 4.35 3.77 2gbyE1 LEU 49 HB2 -0.15 0.06 0.07 -0.04 1.64 1.58 2gbyE1 LEU 49 HB3 0.07 0.10 0.22 -0.04 1.64 1.99 2gbyE1 LEU 49 HG 0.02 0.01 -0.30 -0.04 1.64 1.33 2gbyE1 LEU 49 HD13 -1.02 -0.01 -0.08 -0.04 0.93 -0.22 2gbyE1 LEU 49 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.71 2gbyE1 PHE 50 H 0.21 0.64 0.01 -0.55 8.34 8.64 2gbyE1 PHE 50 HA -0.15 0.00 0.35 -0.75 4.62 4.07 2gbyE1 PHE 50 HB2 -0.10 0.04 0.12 -0.04 3.15 3.17 2gbyE1 PHE 50 HB3 -0.39 0.09 0.12 -0.04 3.06 2.85 2gbyE1 PHE 50 HD2 -1.96 0.01 -0.09 -0.04 7.28 5.20 2gbyE1 PHE 50 HE2 -0.70 0.02 -0.10 -0.04 7.38 6.56 2gbyE1 PHE 50 HZ -0.32 0.00 -0.41 -0.04 7.32 6.55 2gbyE1 LEU 51 H -0.06 0.46 -0.45 -0.55 8.37 7.77 2gbyE1 LEU 51 HA -0.33 0.01 0.41 -0.75 4.35 3.68 2gbyE1 LEU 51 HB2 -0.01 0.20 0.12 -0.04 1.64 1.91 2gbyE1 LEU 51 HB3 -0.02 0.06 0.01 -0.04 1.64 1.65 2gbyE1 LEU 51 HG -0.01 -0.01 -0.01 -0.04 1.64 1.57 2gbyE1 LEU 51 HD13 -0.09 -0.00 -0.04 -0.04 0.93 0.76 2gbyE1 LEU 51 HD23 0.10 -0.02 -0.04 -0.04 0.89 0.90 2gbyE1 GLU 52 H -0.09 0.56 -0.16 -0.55 8.60 8.36 2gbyE1 GLU 52 HA -0.04 0.04 0.60 -0.75 4.29 4.14 2gbyE1 GLU 52 HB2 0.00 0.18 0.26 -0.04 2.09 2.49 2gbyE1 GLU 52 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.92 2gbyE1 GLU 52 HG2 0.07 -0.03 0.06 -0.04 2.34 2.40 2gbyE1 GLU 52 HG3 0.05 -0.03 0.06 -0.04 2.34 2.38 2gbyE1 ILE 53 H -0.21 0.49 -0.10 -0.55 8.25 7.88 2gbyE1 ILE 53 HA -0.10 0.03 0.44 -0.75 4.18 3.80 2gbyE1 ILE 53 HB -0.36 0.18 0.17 -0.04 1.89 1.84 2gbyE1 ILE 53 HG12 -0.07 0.00 0.05 -0.04 1.49 1.43 2gbyE1 ILE 53 HG13 -0.12 0.10 -0.05 -0.04 1.21 1.10 2gbyE1 ILE 53 HG23 -0.11 -0.01 -0.10 -0.04 0.93 0.67 2gbyE1 ILE 53 HD13 0.19 -0.02 -0.06 -0.04 0.88 0.95 2gbyE1 LEU 54 H -0.42 0.53 -0.16 -0.55 8.37 7.77 2gbyE1 LEU 54 HA -0.24 -0.02 0.39 -0.75 4.35 3.73 2gbyE1 LEU 54 HB2 -0.46 0.12 0.17 -0.04 1.64 1.43 2gbyE1 LEU 54 HB3 -0.19 0.02 -0.06 -0.04 1.64 1.38 2gbyE1 LEU 54 HG -0.18 -0.04 0.01 -0.04 1.64 1.39 2gbyE1 LEU 54 HD13 -0.77 0.01 -0.03 -0.04 0.93 0.10 2gbyE1 LEU 54 HD23 -0.33 -0.00 -0.05 -0.04 0.89 0.47 2gbyE1 ASN 55 H -0.12 0.36 -0.35 -0.55 8.53 7.88 2gbyE1 ASN 55 HA -0.03 0.01 0.42 -0.75 4.76 4.41 2gbyE1 ASN 55 HB2 -0.04 0.08 0.26 -0.04 2.88 3.15 2gbyE1 ASN 55 HB3 -0.01 -0.02 -0.01 -0.04 2.79 2.71 2gbyE1 ASN 55 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 2gbyE1 ASN 55 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 2gbyE1 ILE 56 H -0.05 0.61 -0.09 -0.55 8.25 8.17 2gbyE1 ILE 56 HA -0.02 -0.00 0.40 -0.75 4.18 3.80 2gbyE1 ILE 56 HB -0.03 0.11 0.19 -0.04 1.89 2.12 2gbyE1 ILE 56 HG12 -0.00 -0.06 0.05 -0.04 1.49 1.44 2gbyE1 ILE 56 HG13 -0.02 0.25 0.15 -0.04 1.21 1.55 2gbyE1 ILE 56 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2gbyE1 ILE 56 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.80 2gbyE1 GLU 57 H -0.04 0.71 -0.11 -0.55 8.60 8.61 2gbyE1 GLU 57 HA 0.02 -0.01 0.39 -0.75 4.29 3.94 2gbyE1 GLU 57 HB2 -0.02 0.14 0.24 -0.04 2.09 2.41 2gbyE1 GLU 57 HB3 0.07 -0.19 0.08 -0.04 1.99 1.90 2gbyE1 GLU 57 HG2 -0.06 0.39 0.05 -0.04 2.34 2.69 2gbyE1 GLU 57 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.20 2gbyE1 GLU 58 H 0.02 0.63 0.01 -0.55 8.60 8.71 2gbyE1 GLU 58 HA 0.15 -0.04 0.31 -0.75 4.29 3.96 2gbyE1 GLU 58 HB2 0.08 -0.06 0.07 -0.04 2.09 2.14 2gbyE1 GLU 58 HB3 0.02 0.01 0.12 -0.04 1.99 2.10 2gbyE1 GLU 58 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 2gbyE1 GLU 58 HG3 0.01 0.25 0.16 -0.04 2.34 2.72 2gbyE1 SER 59 H 0.00 0.50 -0.43 -0.55 8.46 7.99 2gbyE1 SER 59 HA 0.02 -0.02 0.47 -0.75 4.49 4.21 2gbyE1 SER 59 HB2 -0.00 -0.00 0.10 -0.04 3.95 4.01 2gbyE1 SER 59 HB3 -0.03 0.17 0.26 -0.04 3.93 4.29 2gbyE1 LYS 60 H -0.13 0.77 0.12 -0.55 8.42 8.63 2gbyE1 LYS 60 HA -0.18 -0.01 0.41 -0.75 4.32 3.78 2gbyE1 LYS 60 HB2 -0.91 0.10 0.17 -0.04 1.87 1.18 2gbyE1 LYS 60 HB3 -1.49 -0.07 0.03 -0.04 1.79 0.22 2gbyE1 LYS 60 HG2 -0.17 0.11 0.10 -0.04 1.46 1.46 2gbyE1 LYS 60 HG3 -0.24 -0.04 -0.02 -0.04 1.46 1.12 2gbyE1 LYS 60 HD2 -0.12 -0.01 0.01 -0.04 1.69 1.53 2gbyE1 LYS 60 HD3 -0.12 -0.03 0.02 -0.04 1.68 1.52 2gbyE1 LYS 60 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 2gbyE1 LYS 60 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 2gbyE1 TRP 61 H 0.11 0.55 -0.24 -0.55 7.97 7.84 2gbyE1 TRP 61 HA 0.08 -0.00 0.41 -0.75 4.62 4.36 2gbyE1 TRP 61 HB2 0.11 -0.04 -0.04 -0.04 3.23 3.22 2gbyE1 TRP 61 HB3 0.02 0.11 0.11 -0.04 3.23 3.42 2gbyE1 TRP 61 HD1 0.01 -0.00 -0.07 -0.04 7.22 7.11 2gbyE1 TRP 61 HE1 0.14 0.03 -0.04 -0.04 10.20 10.28 2gbyE1 TRP 61 HE3 0.21 -0.03 0.04 -0.04 7.59 7.77 2gbyE1 TRP 61 HZ2 -1.14 0.05 -0.04 -0.04 7.44 6.27 2gbyE1 TRP 61 HZ3 0.03 -0.00 -0.06 -0.04 7.13 7.05 2gbyE1 TRP 61 HH2 -0.40 -0.03 -0.20 -0.04 7.19 6.52 2gbyE1 GLN 62 H 0.15 0.73 0.01 -0.55 8.47 8.82 2gbyE1 GLN 62 HA -0.06 -0.02 0.40 -0.75 4.36 3.93 2gbyE1 GLN 62 HB2 0.07 0.04 0.16 -0.04 2.15 2.38 2gbyE1 GLN 62 HB3 0.03 0.11 0.22 -0.04 2.02 2.34 2gbyE1 GLN 62 HG2 0.01 -0.01 -0.17 -0.04 2.40 2.19 2gbyE1 GLN 62 HG3 0.04 -0.04 0.03 -0.04 2.39 2.37 2gbyE1 GLN 62 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 2gbyE1 GLN 62 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 2gbyE1 GLU 63 H 0.00 0.66 -0.17 -0.55 8.60 8.55 2gbyE1 GLU 63 HA -0.03 -0.01 0.38 -0.75 4.29 3.88 2gbyE1 GLU 63 HB2 -0.02 0.02 0.09 -0.04 2.09 2.14 2gbyE1 GLU 63 HB3 -0.02 0.13 0.14 -0.04 1.99 2.19 2gbyE1 GLU 63 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 2gbyE1 GLU 63 HG3 -0.00 -0.00 -0.17 -0.04 2.34 2.12 2gbyE1 GLN 64 H 0.04 0.55 -0.15 -0.55 8.47 8.36 2gbyE1 GLN 64 HA 0.06 -0.00 0.45 -0.75 4.36 4.12 2gbyE1 GLN 64 HB2 0.26 0.10 0.17 -0.04 2.15 2.64 2gbyE1 GLN 64 HB3 0.20 0.07 0.20 -0.04 2.02 2.45 2gbyE1 GLN 64 HG2 0.18 -0.03 -0.13 -0.04 2.40 2.38 2gbyE1 GLN 64 HG3 0.20 -0.02 0.03 -0.04 2.39 2.57 2gbyE1 GLN 64 HE21 0.37 -0.03 -0.02 -0.04 6.97 7.26 2gbyE1 GLN 64 HE22 0.29 0.00 -0.06 -0.04 7.69 7.88 2gbyE1 TRP 65 H -0.15 0.82 0.00 -0.55 7.97 8.09 2gbyE1 TRP 65 HA -0.35 -0.02 0.39 -0.75 4.62 3.87 2gbyE1 TRP 65 HB2 -1.06 -0.01 0.08 -0.04 3.23 2.20 2gbyE1 TRP 65 HB3 -0.43 0.13 0.12 -0.04 3.23 3.02 2gbyE1 TRP 65 HD1 -0.15 -0.00 -0.05 -0.04 7.22 6.97 2gbyE1 TRP 65 HE1 -0.15 0.02 -0.03 -0.04 10.20 9.99 2gbyE1 TRP 65 HE3 -0.22 0.01 0.03 -0.04 7.59 7.37 2gbyE1 TRP 65 HZ2 -0.04 0.01 -0.03 -0.04 7.44 7.33 2gbyE1 TRP 65 HZ3 0.00 0.01 -0.19 -0.04 7.13 6.91 2gbyE1 TRP 65 HH2 0.06 0.03 0.08 -0.04 7.19 7.32 2gbyE1 LYS 66 H -0.08 0.53 -0.33 -0.55 8.42 7.98 2gbyE1 LYS 66 HA -0.37 -0.01 0.42 -0.75 4.32 3.61 2gbyE1 LYS 66 HB2 -0.10 0.07 0.12 -0.04 1.87 1.92 2gbyE1 LYS 66 HB3 -0.09 0.20 0.19 -0.04 1.79 2.05 2gbyE1 LYS 66 HG2 -0.11 -0.01 -0.18 -0.04 1.46 1.12 2gbyE1 LYS 66 HG3 -0.15 -0.04 0.03 -0.04 1.46 1.26 2gbyE1 LYS 66 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.55 2gbyE1 LYS 66 HD3 -0.05 0.00 -0.01 -0.04 1.68 1.58 2gbyE1 LYS 66 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.86 2gbyE1 LYS 66 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 2gbyE1 LYS 67 H -0.10 0.46 -0.05 -0.55 8.42 8.18 2gbyE1 LYS 67 HA -0.12 0.09 0.61 -0.75 4.32 4.15 2gbyE1 LYS 67 HB2 -0.04 -0.04 0.09 -0.04 1.87 1.84 2gbyE1 LYS 67 HB3 -0.05 -0.04 0.09 -0.04 1.79 1.75 2gbyE1 LYS 67 HG2 -0.03 0.34 0.23 -0.04 1.46 1.96 2gbyE1 LYS 67 HG3 -0.01 0.10 0.11 -0.04 1.46 1.62 2gbyE1 LYS 67 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 2gbyE1 LYS 67 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 2gbyE1 LYS 67 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.96 2gbyE1 LYS 67 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 2gbyE1 GLU 68 H -0.16 0.30 -0.40 -0.55 8.60 7.80 2gbyE1 GLU 68 HA -0.04 0.11 0.69 -0.75 4.29 4.29 2gbyE1 GLU 68 HB2 0.08 0.10 0.04 -0.04 2.09 2.27 2gbyE1 GLU 68 HB3 0.18 0.01 0.07 -0.04 1.99 2.21 2gbyE1 GLU 68 HG2 0.24 -0.04 -0.09 -0.04 2.34 2.41 2gbyE1 GLU 68 HG3 0.15 -0.04 -0.10 -0.04 2.34 2.31 2gbyE1 GLN 69 H -0.75 0.68 0.03 -0.55 8.47 7.88 2gbyE1 GLN 69 HA -0.60 -0.02 0.34 -0.75 4.36 3.33 2gbyE1 GLN 69 HB2 -0.86 -0.05 0.09 -0.04 2.15 1.29 2gbyE1 GLN 69 HB3 -2.82 0.03 0.14 -0.04 2.02 -0.66 2gbyE1 GLN 69 HG2 -0.67 0.22 0.13 -0.04 2.40 2.04 2gbyE1 GLN 69 HG3 -0.46 -0.01 -0.20 -0.04 2.39 1.68 2gbyE1 GLN 69 HE21 -0.23 -0.07 -0.03 -0.04 6.97 6.60 2gbyE1 GLN 69 HE22 -0.27 0.02 -0.05 -0.04 7.69 7.35 2gbyE1 ILE 70 H -0.26 0.17 -0.61 -0.55 8.25 7.01 2gbyE1 ILE 70 HA -0.14 0.07 0.34 -0.75 4.18 3.70 2gbyE1 ILE 70 HB -0.09 0.04 -0.04 -0.04 1.89 1.76 2gbyE1 ILE 70 HG12 -0.17 0.04 -0.12 -0.04 1.49 1.20 2gbyE1 ILE 70 HG13 -0.11 -0.05 0.04 -0.04 1.21 1.05 2gbyE1 ILE 70 HG23 -0.07 -0.02 -0.01 -0.04 0.93 0.78 2gbyE1 ILE 70 HD13 -0.18 -0.01 -0.00 -0.04 0.88 0.65 2gbyE1 LYS 71 H -0.08 0.39 -0.30 -0.55 8.42 7.87 2gbyE1 LYS 71 HA -0.02 -0.00 0.30 -0.75 4.32 3.84 2gbyE1 LYS 71 HB2 0.01 0.11 0.04 -0.04 1.87 2.00 2gbyE1 LYS 71 HB3 0.01 -0.09 0.10 -0.04 1.79 1.77 2gbyE1 LYS 71 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.38 2gbyE1 LYS 71 HG3 -0.03 0.06 0.10 -0.04 1.46 1.54 2gbyE1 LYS 71 HD2 0.03 0.03 0.07 -0.04 1.69 1.77 2gbyE1 LYS 71 HD3 0.02 -0.07 0.03 -0.04 1.68 1.61 2gbyE1 LYS 71 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.92 2gbyE1 LYS 71 HE3 -0.01 0.16 0.08 -0.04 2.99 3.17 2gbyE1 ALA 72 H -0.05 0.55 -0.77 -0.55 8.40 7.58 2gbyE1 ALA 72 HA 0.04 0.04 0.93 -0.75 4.34 4.59 2gbyE1 ALA 72 HB3 0.10 -0.02 -0.16 -0.04 1.41 1.29 2gbyE1 LYS 73 H 0.02 0.04 0.11 -0.55 8.42 8.03 2gbyE1 LYS 73 HA -0.02 0.17 0.50 -0.75 4.32 4.22 2gbyE1 LYS 73 HB2 -0.00 0.05 0.12 -0.04 1.87 2.00 2gbyE1 LYS 73 HB3 0.00 -0.20 0.22 -0.04 1.79 1.78 2gbyE1 LYS 73 HG2 -0.02 -0.01 -0.12 -0.04 1.46 1.27 2gbyE1 LYS 73 HG3 -0.02 0.05 0.03 -0.04 1.46 1.47 2gbyE1 LYS 73 HD2 -0.01 0.01 0.00 -0.04 1.69 1.64 2gbyE1 LYS 73 HD3 -0.01 0.01 0.02 -0.04 1.68 1.67 2gbyE1 LYS 73 HE2 -0.00 -0.05 0.06 -0.04 2.99 2.95 2gbyE1 LYS 73 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2gbyE1 THR 74 H 0.02 0.00 0.11 -0.55 8.28 7.87 2gbyE1 THR 74 HA -0.04 0.21 0.48 -0.75 4.39 4.28 2gbyE1 THR 74 HB -0.05 0.05 0.20 -0.04 4.32 4.48 2gbyE1 THR 74 HG23 0.00 0.04 0.10 -0.04 1.22 1.32 2gbyE1 ASN 75 H -0.12 0.22 0.19 -0.55 8.53 8.28 2gbyE1 ASN 75 HA 0.11 0.17 0.52 -0.75 4.76 4.80 2gbyE1 ASN 75 HB2 -0.37 -0.02 0.11 -0.04 2.88 2.56 2gbyE1 ASN 75 HB3 0.16 0.10 0.01 -0.04 2.79 3.01 2gbyE1 ASN 75 HD21 -0.06 0.06 -0.20 -0.04 7.03 6.79 2gbyE1 ASN 75 HD22 -0.20 -0.02 -0.07 -0.04 7.74 7.42 2gbyE1 ARG 76 H -0.01 0.09 -0.03 -0.55 8.46 7.96 2gbyE1 ARG 76 HA 0.66 0.14 0.37 -0.75 4.34 4.76 2gbyE1 ARG 76 HB2 0.16 0.08 0.11 -0.04 1.90 2.21 2gbyE1 ARG 76 HB3 0.21 -0.06 0.02 -0.04 1.80 1.93 2gbyE1 ARG 76 HG2 0.44 -0.03 -0.00 -0.04 1.67 2.04 2gbyE1 ARG 76 HG3 0.41 0.11 0.02 -0.04 1.67 2.18 2gbyE1 ARG 76 HD2 0.21 0.03 -0.01 -0.04 3.22 3.41 2gbyE1 ARG 76 HD3 0.33 -0.06 -0.12 -0.04 3.22 3.34 2gbyE1 GLU 77 H 0.20 0.04 -0.52 -0.55 8.60 7.77 2gbyE1 GLU 77 HA 0.39 0.08 0.42 -0.75 4.29 4.43 2gbyE1 GLU 77 HB2 0.13 0.19 -0.03 -0.04 2.09 2.34 2gbyE1 GLU 77 HB3 0.14 0.04 -0.01 -0.04 1.99 2.12 2gbyE1 GLU 77 HG2 0.09 0.06 0.01 -0.04 2.34 2.46 2gbyE1 GLU 77 HG3 0.13 -0.07 -0.02 -0.04 2.34 2.35 2gbyE1 LYS 78 H 0.24 0.26 -0.35 -0.55 8.42 8.02 2gbyE1 LYS 78 HA 0.40 0.03 0.38 -0.75 4.32 4.38 2gbyE1 LYS 78 HB2 0.26 0.08 0.16 -0.04 1.87 2.34 2gbyE1 LYS 78 HB3 0.48 -0.06 0.01 -0.04 1.79 2.18 2gbyE1 LYS 78 HG2 0.10 0.02 0.03 -0.04 1.46 1.58 2gbyE1 LYS 78 HG3 0.11 0.28 -0.06 -0.04 1.46 1.75 2gbyE1 LYS 78 HD2 0.08 -0.09 -0.05 -0.04 1.69 1.59 2gbyE1 LYS 78 HD3 0.08 -0.10 -0.01 -0.04 1.68 1.60 2gbyE1 LYS 78 HE2 -0.08 -0.12 -0.05 -0.04 2.99 2.70 2gbyE1 LYS 78 HE3 -0.16 0.10 -0.01 -0.04 2.99 2.88 2gbyE1 PHE 79 H 0.41 0.47 -0.34 -0.55 8.34 8.33 2gbyE1 PHE 79 HA -0.04 -0.00 0.36 -0.75 4.62 4.18 2gbyE1 PHE 79 HB2 0.04 0.03 0.06 -0.04 3.15 3.24 2gbyE1 PHE 79 HB3 0.01 0.15 0.10 -0.04 3.06 3.28 2gbyE1 PHE 79 HD2 -0.24 0.02 -0.05 -0.04 7.28 6.97 2gbyE1 PHE 79 HE2 -0.05 -0.00 -0.01 -0.04 7.38 7.27 2gbyE1 PHE 79 HZ -0.49 -0.03 -0.06 -0.04 7.32 6.70 2gbyE1 TYR 80 H 0.36 0.36 -0.19 -0.55 8.29 8.28 2gbyE1 TYR 80 HA 0.02 0.02 0.35 -0.75 4.56 4.19 2gbyE1 TYR 80 HB2 0.15 0.10 0.17 -0.04 3.06 3.44 2gbyE1 TYR 80 HB3 0.10 -0.03 -0.06 -0.04 2.98 2.95 2gbyE1 TYR 80 HD2 0.15 0.04 0.00 -0.04 7.15 7.30 2gbyE1 TYR 80 HE2 0.14 0.07 -0.04 -0.04 6.85 6.98 2gbyE1 LEU 81 H 0.29 0.65 -0.10 -0.55 8.37 8.66 2gbyE1 LEU 81 HA 0.16 -0.01 0.32 -0.75 4.35 4.06 2gbyE1 LEU 81 HB2 0.25 0.09 0.06 -0.04 1.64 2.00 2gbyE1 LEU 81 HB3 0.43 0.05 0.08 -0.04 1.64 2.16 2gbyE1 LEU 81 HG 0.31 -0.07 -0.19 -0.04 1.64 1.66 2gbyE1 LEU 81 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.96 2gbyE1 LEU 81 HD23 0.24 0.02 -0.17 -0.04 0.89 0.93 2gbyE1 TYR 82 H 0.11 0.74 -0.09 -0.55 8.29 8.50 2gbyE1 TYR 82 HA -0.60 -0.04 0.36 -0.75 4.56 3.52 2gbyE1 TYR 82 HB2 -1.07 0.10 0.11 -0.04 3.06 2.17 2gbyE1 TYR 82 HB3 -0.53 0.08 0.10 -0.04 2.98 2.60 2gbyE1 TYR 82 HD2 -2.14 0.03 -0.15 -0.04 7.15 4.84 2gbyE1 TYR 82 HE2 -0.62 0.00 -0.05 -0.04 6.85 6.13 2gbyE1 ASN 83 H -0.10 0.58 -0.20 -0.55 8.53 8.27 2gbyE1 ASN 83 HA -0.03 -0.03 0.38 -0.75 4.76 4.33 2gbyE1 ASN 83 HB2 -0.11 0.15 0.08 -0.04 2.88 2.97 2gbyE1 ASN 83 HB3 -0.06 -0.09 0.05 -0.04 2.79 2.66 2gbyE1 ASN 83 HD21 -1.96 -0.07 -0.04 -0.04 7.03 4.91 2gbyE1 ASN 83 HD22 -0.52 -0.04 -0.01 -0.04 7.74 7.13 2gbyE1 GLU 84 H -0.00 0.49 -0.31 -0.55 8.60 8.23 2gbyE1 GLU 84 HA -0.01 -0.01 0.50 -0.75 4.29 4.02 2gbyE1 GLU 84 HB2 0.07 0.05 0.05 -0.04 2.09 2.22 2gbyE1 GLU 84 HB3 0.06 0.15 0.18 -0.04 1.99 2.34 2gbyE1 GLU 84 HG2 0.02 -0.07 0.02 -0.04 2.34 2.27 2gbyE1 GLU 84 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.31 2gbyE1 LEU 85 H -0.01 0.70 0.04 -0.55 8.37 8.55 2gbyE1 LEU 85 HA 0.05 -0.01 0.36 -0.75 4.35 3.99 2gbyE1 LEU 85 HB2 0.01 0.17 0.15 -0.04 1.64 1.93 2gbyE1 LEU 85 HB3 0.44 -0.08 -0.08 -0.04 1.64 1.88 2gbyE1 LEU 85 HG 0.16 -0.04 -0.02 -0.04 1.64 1.70 2gbyE1 LEU 85 HD13 0.14 -0.00 -0.12 -0.04 0.93 0.90 2gbyE1 LEU 85 HD23 0.18 -0.01 -0.09 -0.04 0.89 0.92 2gbyE1 SER 86 H -0.20 0.52 -0.30 -0.55 8.46 7.94 2gbyE1 SER 86 HA -0.99 -0.06 0.35 -0.75 4.49 3.05 2gbyE1 SER 86 HB2 -0.38 0.24 0.05 -0.04 3.95 3.82 2gbyE1 SER 86 HB3 -1.25 -0.08 0.00 -0.04 3.93 2.57 2gbyE1 LEU 87 H -0.19 0.34 -0.50 -0.55 8.37 7.47 2gbyE1 LEU 87 HA -0.16 0.03 0.44 -0.75 4.35 3.90 2gbyE1 LEU 87 HB2 -0.07 0.28 0.17 -0.04 1.64 1.98 2gbyE1 LEU 87 HB3 -0.05 -0.09 -0.01 -0.04 1.64 1.45 2gbyE1 LEU 87 HG -0.11 0.11 0.03 -0.04 1.64 1.63 2gbyE1 LEU 87 HD13 -0.02 -0.04 -0.16 -0.04 0.93 0.67 2gbyE1 LEU 87 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.68 2gbyE1 THR 88 H -0.09 0.26 -0.10 -0.55 8.28 7.81 2gbyE1 THR 88 HA -0.05 0.22 1.02 -0.75 4.39 4.82 2gbyE1 THR 88 HB -0.01 -0.07 0.07 -0.04 4.32 4.28 2gbyE1 THR 88 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 2gbyE1 THR 89 H -0.12 0.66 0.08 -0.55 8.28 8.35 2gbyE1 THR 89 HA 0.00 0.01 0.43 -0.75 4.39 4.08 2gbyE1 THR 89 HB 0.12 0.06 0.05 -0.04 4.32 4.51 2gbyE1 THR 89 HG23 -0.55 0.03 -0.07 -0.04 1.22 0.59 2gbyE1 GLU 90 H -0.33 0.07 0.13 -0.55 8.60 7.93 2gbyE1 GLU 90 HA -0.18 0.27 0.78 -0.75 4.29 4.41 2gbyE1 GLU 90 HB2 -0.24 -0.01 0.14 -0.04 2.09 1.94 2gbyE1 GLU 90 HB3 -0.21 0.08 -0.02 -0.04 1.99 1.80 2gbyE1 GLU 90 HG2 -0.60 -0.03 0.02 -0.04 2.34 1.69 2gbyE1 GLU 90 HG3 -1.15 -0.03 -0.22 -0.04 2.34 0.90 2gbyE1 TYR 91 H -0.15 0.10 -0.11 -0.55 8.29 7.59 2gbyE1 TYR 91 HA -0.03 0.22 0.96 -0.75 4.56 4.95 2gbyE1 TYR 91 HB2 0.05 -0.01 0.01 -0.04 3.06 3.07 2gbyE1 TYR 91 HB3 0.08 0.05 -0.02 -0.04 2.98 3.05 2gbyE1 TYR 91 HD2 0.17 0.01 -0.06 -0.04 7.15 7.24 2gbyE1 TYR 91 HE2 0.09 0.03 -0.06 -0.04 6.85 6.87 2gbyE1 TYR 92 H 0.09 0.15 0.05 -0.55 8.29 8.03 2gbyE1 TYR 92 HA -0.20 0.00 0.33 -0.75 4.56 3.93 2gbyE1 TYR 92 HB2 -0.25 -0.05 -0.16 -0.04 3.06 2.56 2gbyE1 TYR 92 HB3 -0.59 0.15 -0.17 -0.04 2.98 2.33 2gbyE1 TYR 92 HD2 -1.09 -0.00 -0.05 -0.04 7.15 5.98 2gbyE1 TYR 92 HE2 -0.79 0.01 -0.07 -0.04 6.85 5.95 2gbyE1 TYR 93 H -0.05 0.68 0.37 -0.55 8.29 8.74 2gbyE1 TYR 93 HA -0.44 -0.04 0.30 -0.75 4.56 3.62 2gbyE1 TYR 93 HB2 -0.23 0.15 0.05 -0.04 3.06 2.98 2gbyE1 TYR 93 HB3 -0.16 -0.00 -0.01 -0.04 2.98 2.76 2gbyE1 TYR 93 HD2 -0.37 0.10 0.10 -0.04 7.15 6.94 2gbyE1 TYR 93 HE2 -0.48 -0.04 -0.03 -0.04 6.85 6.27 2gbyE1 PRO 94 HA -0.06 0.12 0.37 -0.51 4.44 4.37 2gbyE1 PRO 94 HB2 -0.08 -0.02 -0.16 -0.04 2.28 1.98 2gbyE1 PRO 94 HB3 -0.10 0.06 0.00 -0.04 2.02 1.94 2gbyE1 PRO 94 HG2 -0.11 0.11 -0.30 -0.04 2.03 1.69 2gbyE1 PRO 94 HG3 -0.09 0.17 -0.12 -0.04 2.03 1.96 2gbyE1 PRO 94 HD2 -0.10 -0.12 -0.96 -0.04 3.68 2.47 2gbyE1 PRO 94 HD3 -0.04 0.21 -0.37 -0.04 3.65 3.40 2gbyE1 LEU 95 H -0.22 0.40 -0.50 -0.55 8.37 7.50 2gbyE1 LEU 95 HA -0.06 0.16 0.61 -0.75 4.35 4.30 2gbyE1 LEU 95 HB2 -0.22 0.10 0.02 -0.04 1.64 1.50 2gbyE1 LEU 95 HB3 -0.13 -0.12 0.10 -0.04 1.64 1.45 2gbyE1 LEU 95 HG -0.03 0.05 -0.13 -0.04 1.64 1.48 2gbyE1 LEU 95 HD13 -0.13 -0.03 -0.05 -0.04 0.93 0.68 2gbyE1 LEU 95 HD23 0.15 0.03 -0.13 -0.04 0.89 0.91 2gbyE1 GLN 96 H -0.24 0.55 -0.40 -0.55 8.47 7.83 2gbyE1 GLN 96 HA -0.44 0.02 0.34 -0.75 4.36 3.52 2gbyE1 GLN 96 HB2 -0.28 0.35 0.20 -0.04 2.15 2.38 2gbyE1 GLN 96 HB3 -0.21 -0.03 0.11 -0.04 2.02 1.84 2gbyE1 GLN 96 HG2 -0.21 0.09 0.04 -0.04 2.40 2.27 2gbyE1 GLN 96 HG3 -0.20 -0.07 -0.06 -0.04 2.39 2.01 2gbyE1 GLN 96 HE21 -2.28 -0.07 -0.19 -0.04 6.97 4.39 2gbyE1 GLN 96 HE22 -0.86 0.13 -0.06 -0.04 7.69 6.87 2gbyE1 ASN 97 H -0.11 0.29 -0.04 -0.55 8.53 8.12 2gbyE1 ASN 97 HA -0.06 0.05 0.38 -0.75 4.76 4.37 2gbyE1 ASN 97 HB2 -0.07 0.13 0.15 -0.04 2.88 3.05 2gbyE1 ASN 97 HB3 -0.02 0.04 0.09 -0.04 2.79 2.86 2gbyE1 ASN 97 HD21 0.01 -0.02 0.00 -0.04 7.03 6.99 2gbyE1 ASN 97 HD22 0.02 0.07 -0.04 -0.04 7.74 7.74 2gbyE1 ALA 98 H 0.01 0.26 -0.23 -0.55 8.40 7.89 2gbyE1 ALA 98 HA 0.04 -0.22 0.38 -0.75 4.34 3.79 2gbyE1 ALA 98 HB3 0.09 0.10 -0.07 -0.04 1.41 1.49 2gbyE1 ILE 99 H -0.01 0.52 -0.46 -0.55 8.25 7.75 2gbyE1 ILE 99 HA 0.23 -0.05 0.42 -0.75 4.18 4.02 2gbyE1 ILE 99 HB -0.15 0.22 0.17 -0.04 1.89 2.10 2gbyE1 ILE 99 HG12 -0.08 -0.12 -0.02 -0.04 1.49 1.23 2gbyE1 ILE 99 HG13 -0.09 0.24 0.03 -0.04 1.21 1.35 2gbyE1 ILE 99 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.76 2gbyE1 ILE 99 HD13 -0.36 -0.03 -0.10 -0.04 0.88 0.36 2gbyE1 ILE 100 H -0.02 0.59 0.02 -0.55 8.25 8.29 2gbyE1 ILE 100 HA 0.01 -0.01 0.35 -0.75 4.18 3.78 2gbyE1 ILE 100 HB 0.00 -0.01 0.26 -0.04 1.89 2.10 2gbyE1 ILE 100 HG12 -0.05 -0.04 0.00 -0.04 1.49 1.36 2gbyE1 ILE 100 HG13 -0.07 0.39 0.07 -0.04 1.21 1.57 2gbyE1 ILE 100 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2gbyE1 ILE 100 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.74 2gbyE1 GLU 101 H 0.03 0.52 0.03 -0.55 8.60 8.63 2gbyE1 GLU 101 HA 0.03 0.01 0.35 -0.75 4.29 3.93 2gbyE1 GLU 101 HB2 0.06 0.03 0.19 -0.04 2.09 2.34 2gbyE1 GLU 101 HB3 0.09 -0.06 0.03 -0.04 1.99 2.01 2gbyE1 GLU 101 HG2 0.04 0.03 0.06 -0.04 2.34 2.43 2gbyE1 GLU 101 HG3 0.03 0.17 0.05 -0.04 2.34 2.55 2gbyE1 PHE 102 H 0.01 0.62 -0.08 -0.55 8.34 8.33 2gbyE1 PHE 102 HA -0.34 -0.07 0.31 -0.75 4.62 3.77 2gbyE1 PHE 102 HB2 -1.09 0.02 0.13 -0.04 3.15 2.17 2gbyE1 PHE 102 HB3 -0.13 0.15 0.12 -0.04 3.06 3.16 2gbyE1 PHE 102 HD2 -1.21 0.04 -0.14 -0.04 7.28 5.93 2gbyE1 PHE 102 HE2 -0.22 -0.08 -0.04 -0.04 7.38 7.01 2gbyE1 PHE 102 HZ -0.19 -0.06 -0.04 -0.04 7.32 6.99 2gbyE1 TYR 103 H 0.26 0.68 -0.30 -0.55 8.29 8.38 2gbyE1 TYR 103 HA 0.08 -0.05 0.40 -0.75 4.56 4.24 2gbyE1 TYR 103 HB2 0.12 0.06 0.09 -0.04 3.06 3.28 2gbyE1 TYR 103 HB3 0.02 0.15 0.17 -0.04 2.98 3.28 2gbyE1 TYR 103 HD2 0.01 0.02 -0.21 -0.04 7.15 6.93 2gbyE1 TYR 103 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.71 2gbyE1 THR 104 H 0.11 0.66 0.11 -0.55 8.28 8.61 2gbyE1 THR 104 HA -0.11 0.02 0.48 -0.75 4.39 4.03 2gbyE1 THR 104 HB -0.07 -0.04 0.12 -0.04 4.32 4.28 2gbyE1 THR 104 HG23 0.02 0.09 -0.01 -0.04 1.22 1.28 2gbyE1 GLU 105 H -0.09 0.45 -0.47 -0.55 8.60 7.95 2gbyE1 GLU 105 HA -0.19 0.14 0.78 -0.75 4.29 4.27 2gbyE1 GLU 105 HB2 -0.13 -0.03 -0.01 -0.04 2.09 1.87 2gbyE1 GLU 105 HB3 -0.22 0.08 -0.00 -0.04 1.99 1.80 2gbyE1 GLU 105 HG2 -1.28 -0.03 0.03 -0.04 2.34 1.02 2gbyE1 GLU 105 HG3 -0.35 -0.01 0.11 -0.04 2.34 2.04 2gbyE1 TYR 106 H -0.15 0.37 -0.20 -0.55 8.29 7.76 2gbyE1 TYR 106 HA -0.18 0.10 0.82 -0.75 4.56 4.54 2gbyE1 TYR 106 HB2 -0.69 0.20 0.09 -0.04 3.06 2.61 2gbyE1 TYR 106 HB3 -0.32 -0.16 0.25 -0.04 2.98 2.70 2gbyE1 TYR 106 HD2 -0.60 0.10 0.03 -0.04 7.15 6.64 2gbyE1 TYR 106 HE2 -0.10 -0.04 -0.01 -0.04 6.85 6.67 2gbyE1 TYR 107 H 0.13 0.30 -0.03 -0.55 8.29 8.14 2gbyE1 TYR 107 HA -0.35 0.09 0.65 -0.75 4.56 4.20 2gbyE1 TYR 107 HB2 -0.50 -0.05 0.12 -0.04 3.06 2.59 2gbyE1 TYR 107 HB3 -0.58 0.41 0.16 -0.04 2.98 2.94 2gbyE1 TYR 107 HD2 -0.06 0.01 -0.02 -0.04 7.15 7.04 2gbyE1 TYR 107 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 2gbyE1 LYS 108 H -0.25 0.07 -0.32 -0.55 8.42 7.37 2gbyE1 LYS 108 HA -0.44 0.20 0.64 -0.75 4.32 3.96 2gbyE1 LYS 108 HB2 -0.22 0.01 -0.02 -0.04 1.87 1.60 2gbyE1 LYS 108 HB3 -0.22 0.01 0.06 -0.04 1.79 1.59 2gbyE1 LYS 108 HG2 -0.65 -0.02 -0.09 -0.04 1.46 0.66 2gbyE1 LYS 108 HG3 -0.25 0.03 -0.02 -0.04 1.46 1.19 2gbyE1 LYS 108 HD2 -0.77 0.05 -0.07 -0.04 1.69 0.85 2gbyE1 LYS 108 HD3 -0.58 0.03 -0.05 -0.04 1.68 1.04 2gbyE1 LYS 108 HE2 -0.16 0.01 0.00 -0.04 2.99 2.80 2gbyE1 LYS 108 HE3 -0.21 -0.03 0.05 -0.04 2.99 2.76 2gbyE1 THR 109 H -0.10 0.19 -0.36 -0.55 8.28 7.45 2gbyE1 THR 109 HA -0.05 0.18 0.73 -0.75 4.39 4.50 2gbyE1 THR 109 HB 0.02 -0.01 0.28 -0.04 4.32 4.57 2gbyE1 THR 109 HG23 0.02 -0.04 0.05 -0.04 1.22 1.20 2gbyE1 ASN 110 H -0.04 0.34 0.06 -0.55 8.53 8.35 2gbyE1 ASN 110 HA -0.02 0.07 0.19 -0.75 4.76 4.25 2gbyE1 ASN 110 HB2 -0.02 0.09 0.09 -0.04 2.88 2.99 2gbyE1 ASN 110 HB3 -0.01 -0.00 0.01 -0.04 2.79 2.74 2gbyE1 ASN 110 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 2gbyE1 ASN 110 HD22 0.00 -0.00 -0.07 -0.04 7.74 7.63 2gbyE1 SER 111 H -0.00 -0.01 -0.71 -0.55 8.46 7.20 2gbyE1 SER 111 HA 0.02 0.11 0.43 -0.75 4.49 4.29 2gbyE1 SER 111 HB2 0.02 0.04 0.01 -0.04 3.95 3.98 2gbyE1 SER 111 HB3 0.01 0.03 0.06 -0.04 3.93 3.99 2gbyE1 ILE 112 H 0.01 0.20 0.07 -0.55 8.25 7.98 2gbyE1 ILE 112 HA 0.06 0.03 0.47 -0.75 4.18 3.99 2gbyE1 ILE 112 HB -0.00 0.22 0.22 -0.04 1.89 2.29 2gbyE1 ILE 112 HG12 0.04 -0.02 0.01 -0.04 1.49 1.47 2gbyE1 ILE 112 HG13 -0.00 -0.08 0.09 -0.04 1.21 1.17 2gbyE1 ILE 112 HG23 0.11 -0.00 -0.15 -0.04 0.93 0.85 2gbyE1 ILE 112 HD13 -0.30 0.01 0.05 -0.04 0.88 0.59 2gbyE1 ASN 113 H -0.00 0.52 -0.06 -0.55 8.53 8.44 2gbyE1 ASN 113 HA 0.01 0.01 0.29 -0.75 4.76 4.32 2gbyE1 ASN 113 HB2 -0.04 0.07 -0.18 -0.04 2.88 2.70 2gbyE1 ASN 113 HB3 0.01 0.04 -0.10 -0.04 2.79 2.69 2gbyE1 ASN 113 HD21 0.10 0.00 -0.01 -0.04 7.03 7.08 2gbyE1 ASN 113 HD22 0.04 -0.02 -0.09 -0.04 7.74 7.64 2gbyE1 GLU 114 H 0.04 0.35 -0.70 -0.55 8.60 7.75 2gbyE1 GLU 114 HA 0.05 0.03 0.44 -0.75 4.29 4.06 2gbyE1 GLU 114 HB2 0.04 0.17 0.22 -0.04 2.09 2.48 2gbyE1 GLU 114 HB3 0.04 -0.05 0.03 -0.04 1.99 1.96 2gbyE1 GLU 114 HG2 0.03 0.25 0.13 -0.04 2.34 2.71 2gbyE1 GLU 114 HG3 0.03 -0.04 0.09 -0.04 2.34 2.37 2gbyE1 LYS 115 H 0.06 0.30 0.09 -0.55 8.42 8.31 2gbyE1 LYS 115 HA 0.05 0.02 0.38 -0.75 4.32 4.02 2gbyE1 LYS 115 HB2 0.07 0.04 0.08 -0.04 1.87 2.03 2gbyE1 LYS 115 HB3 0.04 -0.01 0.07 -0.04 1.79 1.85 2gbyE1 LYS 115 HG2 0.04 -0.02 0.09 -0.04 1.46 1.53 2gbyE1 LYS 115 HG3 0.05 0.17 0.19 -0.04 1.46 1.83 2gbyE1 LYS 115 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 2gbyE1 LYS 115 HD3 0.04 0.00 0.02 -0.04 1.68 1.70 2gbyE1 LYS 115 HE2 0.05 -0.04 -0.06 -0.04 2.99 2.90 2gbyE1 LYS 115 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.94 2gbyE1 MET 116 H 0.11 0.73 -0.25 -0.55 8.47 8.51 2gbyE1 MET 116 HA 0.14 0.03 0.41 -0.75 4.52 4.34 2gbyE1 MET 116 HB2 0.19 0.04 -0.11 -0.04 2.15 2.23 2gbyE1 MET 116 HB3 0.19 0.05 -0.02 -0.04 2.03 2.20 2gbyE1 MET 116 HG2 0.39 0.01 -0.11 -0.04 2.63 2.88 2gbyE1 MET 116 HG3 0.48 -0.02 -0.12 -0.04 2.56 2.85 2gbyE1 MET 116 HE3 0.16 -0.01 -0.02 -0.04 2.10 2.19 2gbyE1 ASN 117 H 0.14 0.71 -0.06 -0.55 8.53 8.77 2gbyE1 ASN 117 HA 0.18 0.00 0.53 -0.75 4.76 4.72 2gbyE1 ASN 117 HB2 0.11 0.21 0.22 -0.04 2.88 3.38 2gbyE1 ASN 117 HB3 0.12 -0.08 0.04 -0.04 2.79 2.83 2gbyE1 ASN 117 HD21 0.19 -0.03 0.01 -0.04 7.03 7.15 2gbyE1 ASN 117 HD22 0.12 -0.01 0.00 -0.04 7.74 7.81 2gbyE1 LYS 118 H 0.09 0.57 -0.19 -0.55 8.42 8.33 2gbyE1 LYS 118 HA 0.07 0.02 0.46 -0.75 4.32 4.11 2gbyE1 LYS 118 HB2 0.06 0.13 0.10 -0.04 1.87 2.12 2gbyE1 LYS 118 HB3 0.05 -0.05 0.04 -0.04 1.79 1.78 2gbyE1 LYS 118 HG2 0.05 -0.06 0.02 -0.04 1.46 1.43 2gbyE1 LYS 118 HG3 0.06 0.29 0.05 -0.04 1.46 1.81 2gbyE1 LYS 118 HD2 0.04 -0.02 -0.08 -0.04 1.69 1.58 2gbyE1 LYS 118 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 2gbyE1 LYS 118 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.95 2gbyE1 LYS 118 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.90 2gbyE1 LEU 119 H 0.09 0.33 -0.43 -0.55 8.37 7.81 2gbyE1 LEU 119 HA 0.06 0.03 0.52 -0.75 4.35 4.21 2gbyE1 LEU 119 HB2 0.09 0.22 0.20 -0.04 1.64 2.10 2gbyE1 LEU 119 HB3 0.05 -0.07 0.00 -0.04 1.64 1.58 2gbyE1 LEU 119 HG 0.04 0.25 0.09 -0.04 1.64 1.98 2gbyE1 LEU 119 HD13 -0.00 -0.04 -0.06 -0.04 0.93 0.80 2gbyE1 LEU 119 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.77 2gbyE1 GLU 120 H 0.13 0.49 -0.02 -0.55 8.60 8.65 2gbyE1 GLU 120 HA 0.26 0.02 0.35 -0.75 4.29 4.16 2gbyE1 GLU 120 HB2 0.13 0.05 0.11 -0.04 2.09 2.33 2gbyE1 GLU 120 HB3 0.13 0.09 0.11 -0.04 1.99 2.28 2gbyE1 GLU 120 HG2 0.07 -0.01 -0.04 -0.04 2.34 2.32 2gbyE1 GLU 120 HG3 0.14 -0.03 -0.13 -0.04 2.34 2.27 2gbyE1 ASN 121 H 0.11 0.45 -0.43 -0.55 8.53 8.11 2gbyE1 ASN 121 HA 0.08 0.01 0.40 -0.75 4.76 4.50 2gbyE1 ASN 121 HB2 0.07 0.18 0.14 -0.04 2.88 3.23 2gbyE1 ASN 121 HB3 0.07 -0.07 -0.02 -0.04 2.79 2.73 2gbyE1 ASN 121 HD21 0.07 -0.05 -0.04 -0.04 7.03 6.96 2gbyE1 ASN 121 HD22 0.06 -0.02 -0.01 -0.04 7.74 7.73 2gbyE1 LYS 122 H 0.09 0.42 -0.18 -0.55 8.42 8.19 2gbyE1 LYS 122 HA 0.07 0.01 0.49 -0.75 4.32 4.13 2gbyE1 LYS 122 HB2 0.08 0.14 0.18 -0.04 1.87 2.24 2gbyE1 LYS 122 HB3 0.09 -0.03 0.01 -0.04 1.79 1.82 2gbyE1 LYS 122 HG2 0.05 -0.06 0.05 -0.04 1.46 1.46 2gbyE1 LYS 122 HG3 0.06 0.19 0.13 -0.04 1.46 1.80 2gbyE1 LYS 122 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 2gbyE1 LYS 122 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.66 2gbyE1 LYS 122 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 2gbyE1 LYS 122 HE3 0.04 0.03 -0.00 -0.04 2.99 3.02 2gbyE1 TYR 123 H 0.19 0.49 -0.14 -0.55 8.29 8.28 2gbyE1 TYR 123 HA 0.09 0.03 0.41 -0.75 4.56 4.34 2gbyE1 TYR 123 HB2 -0.38 -0.05 0.08 -0.04 3.06 2.67 2gbyE1 TYR 123 HB3 -0.16 0.14 0.11 -0.04 2.98 3.02 2gbyE1 TYR 123 HD2 -0.08 0.02 0.04 -0.04 7.15 7.09 2gbyE1 TYR 123 HE2 0.09 0.01 -0.04 -0.04 6.85 6.87 2gbyE1 ILE 124 H 0.02 0.22 -0.86 -0.55 8.25 7.08 2gbyE1 ILE 124 HA -0.13 0.15 0.78 -0.75 4.18 4.23 2gbyE1 ILE 124 HB 0.02 0.17 0.14 -0.04 1.89 2.18 2gbyE1 ILE 124 HG12 -0.25 -0.04 -0.06 -0.04 1.49 1.11 2gbyE1 ILE 124 HG13 -0.19 0.23 -0.08 -0.04 1.21 1.14 2gbyE1 ILE 124 HG23 0.04 -0.04 -0.21 -0.04 0.93 0.68 2gbyE1 ILE 124 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 2gbyE1 ASP 125 H 0.07 0.58 0.18 -0.55 8.40 8.68 2gbyE1 ASP 125 HA 0.18 -0.05 0.38 -0.75 4.63 4.38 2gbyE1 ASP 125 HB2 0.06 0.13 0.17 -0.04 2.71 3.02 2gbyE1 ASP 125 HB3 0.05 0.11 0.13 -0.04 2.70 2.95 2gbyE1 ALA 126 H 0.02 0.32 -0.50 -0.55 8.40 7.69 2gbyE1 ALA 126 HA 0.01 0.04 0.36 -0.75 4.34 4.01 2gbyE1 ALA 126 HB3 -0.38 0.04 -0.02 -0.04 1.41 1.01 2gbyE1 TYR 127 H -0.04 0.34 -0.19 -0.55 8.29 7.85 2gbyE1 TYR 127 HA -0.27 0.05 0.41 -0.75 4.56 4.00 2gbyE1 TYR 127 HB2 -0.03 0.17 0.17 -0.04 3.06 3.33 2gbyE1 TYR 127 HB3 0.12 -0.06 0.03 -0.04 2.98 3.03 2gbyE1 TYR 127 HD2 -0.08 0.05 0.07 -0.04 7.15 7.15 2gbyE1 TYR 127 HE2 0.00 0.05 -0.01 -0.04 6.85 6.85 2gbyE1 HIS 128 H 0.23 0.43 -0.23 -0.55 8.41 8.29 2gbyE1 HIS 128 HA 0.22 -0.03 0.29 -0.75 4.63 4.35 2gbyE1 HIS 128 HB2 0.09 0.02 0.02 -0.04 3.26 3.35 2gbyE1 HIS 128 HB3 0.07 0.16 0.18 -0.04 3.20 3.57 2gbyE1 HIS 128 HD2 0.05 0.03 -0.05 -0.04 6.97 6.96 2gbyE1 HIS 128 HE1 0.07 0.01 -0.03 -0.04 7.75 7.75 2gbyE1 VAL 129 H 0.16 0.79 -0.02 -0.55 8.24 8.62 2gbyE1 VAL 129 HA 0.14 -0.05 0.37 -0.75 4.13 3.85 2gbyE1 VAL 129 HB 0.09 0.16 0.12 -0.04 2.12 2.45 2gbyE1 VAL 129 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.84 2gbyE1 VAL 129 HG23 0.04 0.02 0.05 -0.04 0.95 1.02 2gbyE1 ILE 130 H 0.05 0.42 -0.28 -0.55 8.25 7.89 2gbyE1 ILE 130 HA 0.15 0.02 0.36 -0.75 4.18 3.95 2gbyE1 ILE 130 HB -0.22 0.09 0.12 -0.04 1.89 1.84 2gbyE1 ILE 130 HG12 0.19 -0.04 -0.02 -0.04 1.49 1.58 2gbyE1 ILE 130 HG13 0.06 0.18 0.07 -0.04 1.21 1.48 2gbyE1 ILE 130 HG23 0.15 -0.03 -0.16 -0.04 0.93 0.85 2gbyE1 ILE 130 HD13 -0.05 -0.03 -0.20 -0.04 0.88 0.56 2gbyE1 PHE 131 H 0.11 0.63 -0.13 -0.55 8.34 8.40 2gbyE1 PHE 131 HA 0.48 0.06 0.43 -0.75 4.62 4.83 2gbyE1 PHE 131 HB2 0.04 0.08 0.11 -0.04 3.15 3.33 2gbyE1 PHE 131 HB3 -0.02 -0.09 -0.05 -0.04 3.06 2.85 2gbyE1 PHE 131 HD2 -0.52 -0.02 -0.15 -0.04 7.28 6.56 2gbyE1 PHE 131 HE2 -0.53 0.01 -0.10 -0.04 7.38 6.72 2gbyE1 PHE 131 HZ -0.32 0.01 -0.07 -0.04 7.32 6.90 2gbyE1 LYS 132 H 0.34 0.76 0.00 -0.55 8.42 8.97 2gbyE1 LYS 132 HA 0.24 0.02 0.51 -0.75 4.32 4.34 2gbyE1 LYS 132 HB2 0.32 -0.04 0.09 -0.04 1.87 2.19 2gbyE1 LYS 132 HB3 0.21 0.04 0.17 -0.04 1.79 2.17 2gbyE1 LYS 132 HG2 0.11 0.02 -0.22 -0.04 1.46 1.33 2gbyE1 LYS 132 HG3 0.14 -0.03 0.02 -0.04 1.46 1.55 2gbyE1 LYS 132 HD2 0.14 -0.04 -0.01 -0.04 1.69 1.73 2gbyE1 LYS 132 HD3 0.08 0.02 -0.02 -0.04 1.68 1.71 2gbyE1 LYS 132 HE2 0.05 0.02 -0.03 -0.04 2.99 2.99 2gbyE1 LYS 132 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 2gbyE1 GLU 133 H 0.17 0.68 0.06 -0.55 8.60 8.97 2gbyE1 GLU 133 HA 0.05 -0.02 0.30 -0.75 4.29 3.86 2gbyE1 GLU 133 HB2 0.08 0.20 0.16 -0.04 2.09 2.50 2gbyE1 GLU 133 HB3 0.05 0.01 -0.06 -0.04 1.99 1.94 2gbyE1 GLU 133 HG2 0.00 0.01 -0.01 -0.04 2.34 2.31 2gbyE1 GLU 133 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.34 2gbyE1 GLY 134 H 0.28 0.26 -0.80 -0.55 8.43 7.62 2gbyE1 GLY 134 HA2 -0.48 -0.06 0.46 -0.51 4.01 3.42 2gbyE1 GLY 134 HA3 -0.50 0.09 0.23 -0.51 4.01 3.32 2gbyE1 ASN 135 H 0.26 0.49 -0.17 -0.55 8.53 8.57 2gbyE1 ASN 135 HA 0.11 0.24 0.52 -0.75 4.76 4.88 2gbyE1 ASN 135 HB2 0.18 0.22 0.35 -0.04 2.88 3.59 2gbyE1 ASN 135 HB3 0.11 -0.07 0.07 -0.04 2.79 2.86 2gbyE1 ASN 135 HD21 0.12 -0.02 0.09 -0.04 7.03 7.18 2gbyE1 ASN 135 HD22 0.16 -0.04 0.09 -0.04 7.74 7.91 2gbyE1 LEU 136 H 0.03 0.40 -0.05 -0.55 8.37 8.20 2gbyE1 LEU 136 HA -0.00 0.07 0.51 -0.75 4.35 4.18 2gbyE1 LEU 136 HB2 -0.00 -0.02 0.22 -0.04 1.64 1.80 2gbyE1 LEU 136 HB3 0.02 -0.05 0.11 -0.04 1.64 1.68 2gbyE1 LEU 136 HG 0.04 0.10 -0.00 -0.04 1.64 1.73 2gbyE1 LEU 136 HD13 -0.01 0.04 -0.07 -0.04 0.93 0.85 2gbyE1 LEU 136 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.84 2gbyE1 ASN 137 H -0.12 0.29 -1.10 -0.55 8.53 7.05 2gbyE1 ASN 137 HA -0.08 0.12 0.73 -0.75 4.76 4.77 2gbyE1 ASN 137 HB2 -0.19 0.20 0.08 -0.04 2.88 2.94 2gbyE1 ASN 137 HB3 -0.17 -0.14 0.24 -0.04 2.79 2.67 2gbyE1 ASN 137 HD21 -0.05 -0.09 -0.02 -0.04 7.03 6.83 2gbyE1 ASN 137 HD22 -0.07 0.45 -0.03 -0.04 7.74 8.05 2gbyE1 GLY 138 H -0.09 0.44 0.16 -0.55 8.43 8.39 2gbyE1 GLY 138 HA2 -0.06 0.09 0.45 -0.51 4.01 3.98 2gbyE1 GLY 138 HA3 -0.07 -0.01 0.35 -0.51 4.01 3.77 2gbyE1 GLU 139 H -0.39 0.21 -0.59 -0.55 8.60 7.29 2gbyE1 GLU 139 HA -0.20 0.01 0.45 -0.75 4.29 3.79 2gbyE1 GLU 139 HB2 -1.48 0.05 0.08 -0.04 2.09 0.70 2gbyE1 GLU 139 HB3 -0.74 -0.11 0.11 -0.04 1.99 1.21 2gbyE1 GLU 139 HG2 -0.26 0.03 0.12 -0.04 2.34 2.19 2gbyE1 GLU 139 HG3 -0.38 0.20 0.11 -0.04 2.34 2.23 2gbyE1 TRP 140 H -0.27 0.23 -0.39 -0.55 7.97 6.99 2gbyE1 TRP 140 HA -0.00 0.18 0.36 -0.75 4.62 4.40 2gbyE1 TRP 140 HB2 -0.02 0.08 0.09 -0.04 3.23 3.34 2gbyE1 TRP 140 HB3 0.01 0.21 0.02 -0.04 3.23 3.42 2gbyE1 TRP 140 HD1 0.04 -0.05 -0.59 -0.04 7.22 6.58 2gbyE1 TRP 140 HE1 0.16 0.29 0.03 -0.04 10.20 10.65 2gbyE1 TRP 140 HE3 0.03 0.19 -0.13 -0.04 7.59 7.64 2gbyE1 TRP 140 HZ2 0.03 0.33 -0.20 -0.04 7.44 7.55 2gbyE1 TRP 140 HZ3 0.02 -0.07 -0.07 -0.04 7.13 6.98 2gbyE1 TRP 140 HH2 -0.03 0.04 -0.41 -0.04 7.19 6.74 2gbyE1 SER 141 H 0.23 0.50 0.14 -0.55 8.46 8.79 2gbyE1 SER 141 HA 0.18 0.09 0.87 -0.75 4.49 4.88 2gbyE1 SER 141 HB2 0.07 0.04 -0.08 -0.04 3.95 3.94 2gbyE1 SER 141 HB3 0.05 0.04 0.13 -0.04 3.93 4.11 2gbyE1 ILE 142 H 0.12 0.21 0.05 -0.55 8.25 8.08 2gbyE1 ILE 142 HA -0.12 0.22 1.03 -0.75 4.18 4.56 2gbyE1 ILE 142 HB -0.03 -0.01 -0.04 -0.04 1.89 1.77 2gbyE1 ILE 142 HG12 -0.03 0.00 -0.25 -0.04 1.49 1.17 2gbyE1 ILE 142 HG13 -0.43 -0.03 -0.11 -0.04 1.21 0.60 2gbyE1 ILE 142 HG23 -0.30 -0.05 -0.39 -0.04 0.93 0.15 2gbyE1 ILE 142 HD13 -0.54 0.07 -0.15 -0.04 0.88 0.22 2gbyE1 ASN 143 H -0.09 0.20 0.06 -0.55 8.53 8.15 2gbyE1 ASN 143 HA -0.03 0.08 0.36 -0.75 4.76 4.42 2gbyE1 ASN 143 HB2 -0.05 0.01 0.06 -0.04 2.88 2.86 2gbyE1 ASN 143 HB3 -0.06 0.07 0.12 -0.04 2.79 2.88 2gbyE1 ASN 143 HD21 -0.16 0.06 0.08 -0.04 7.03 6.97 2gbyE1 ASN 143 HD22 -0.11 0.09 0.14 -0.04 7.74 7.83 2gbyE1 ASP 144 H -0.10 0.14 0.02 -0.55 8.40 7.92 2gbyE1 ASP 144 HA -0.05 0.24 0.94 -0.75 4.63 5.00 2gbyE1 ASP 144 HB2 -0.04 0.11 0.02 -0.04 2.71 2.76 2gbyE1 ASP 144 HB3 -0.07 -0.02 0.15 -0.04 2.70 2.71 2gbyE1 VAL 145 H -0.07 0.28 0.06 -0.55 8.24 7.96 2gbyE1 VAL 145 HA -0.22 0.13 0.35 -0.75 4.13 3.63 2gbyE1 VAL 145 HB -0.15 -0.03 0.09 -0.04 2.12 1.99 2gbyE1 VAL 145 HG13 -0.18 0.02 -0.13 -0.04 0.97 0.63 2gbyE1 VAL 145 HG23 0.04 0.05 -0.09 -0.04 0.95 0.92 2gbyE1 ASN 146 H -0.14 0.13 -0.06 -0.55 8.53 7.91 2gbyE1 ASN 146 HA -0.19 0.09 0.29 -0.75 4.76 4.20 2gbyE1 ASN 146 HB2 -0.03 0.01 -0.03 -0.04 2.88 2.79 2gbyE1 ASN 146 HB3 -0.00 0.06 0.03 -0.04 2.79 2.84 2gbyE1 ASN 146 HD21 0.29 0.05 0.01 -0.04 7.03 7.34 2gbyE1 ASN 146 HD22 0.17 0.03 0.00 -0.04 7.74 7.90 2gbyE1 ALA 147 H -0.09 0.06 -0.45 -0.55 8.40 7.37 2gbyE1 ALA 147 HA -0.05 0.09 0.39 -0.75 4.34 4.01 2gbyE1 ALA 147 HB3 -0.08 0.04 0.08 -0.04 1.41 1.40 2gbyE1 VAL 148 H -0.18 0.35 -0.00 -0.55 8.24 7.86 2gbyE1 VAL 148 HA -0.10 0.01 0.32 -0.75 4.13 3.60 2gbyE1 VAL 148 HB -0.53 0.07 0.08 -0.04 2.12 1.70 2gbyE1 VAL 148 HG13 -0.80 0.01 -0.08 -0.04 0.97 0.06 2gbyE1 VAL 148 HG23 -0.31 0.01 0.06 -0.04 0.95 0.67 2gbyE1 SER 149 H -0.12 0.48 -0.58 -0.55 8.46 7.69 2gbyE1 SER 149 HA 0.24 0.03 0.44 -0.75 4.49 4.44 2gbyE1 SER 149 HB2 -0.03 0.06 0.05 -0.04 3.95 3.99 2gbyE1 SER 149 HB3 0.12 -0.02 -0.07 -0.04 3.93 3.92 2gbyE1 LYS 150 H -0.05 0.61 0.07 -0.55 8.42 8.49 2gbyE1 LYS 150 HA -0.09 0.00 0.44 -0.75 4.32 3.91 2gbyE1 LYS 150 HB2 -0.03 0.11 0.18 -0.04 1.87 2.09 2gbyE1 LYS 150 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.69 2gbyE1 LYS 150 HG2 -0.02 -0.05 0.05 -0.04 1.46 1.40 2gbyE1 LYS 150 HG3 -0.02 0.27 0.15 -0.04 1.46 1.81 2gbyE1 LYS 150 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.62 2gbyE1 LYS 150 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2gbyE1 LYS 150 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2gbyE1 LYS 150 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 2gbyE1 ILE 151 H -0.04 0.49 -0.24 -0.55 8.25 7.91 2gbyE1 ILE 151 HA 0.00 0.02 0.34 -0.75 4.18 3.79 2gbyE1 ILE 151 HB 0.11 0.10 0.06 -0.04 1.89 2.12 2gbyE1 ILE 151 HG12 0.01 -0.02 -0.05 -0.04 1.49 1.39 2gbyE1 ILE 151 HG13 -0.01 0.15 -0.11 -0.04 1.21 1.19 2gbyE1 ILE 151 HG23 0.20 -0.01 -0.14 -0.04 0.93 0.94 2gbyE1 ILE 151 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.72 2gbyE1 ALA 152 H -0.07 0.60 -0.10 -0.55 8.40 8.28 2gbyE1 ALA 152 HA -0.35 -0.01 0.39 -0.75 4.34 3.62 2gbyE1 ALA 152 HB3 -0.23 0.02 0.13 -0.04 1.41 1.28 2gbyE1 ALA 153 H -0.55 0.72 -0.02 -0.55 8.40 8.00 2gbyE1 ALA 153 HA -0.37 -0.01 0.36 -0.75 4.34 3.56 2gbyE1 ALA 153 HB3 -0.39 0.01 0.13 -0.04 1.41 1.11 2gbyE1 ASN 154 H -0.08 0.67 -0.11 -0.55 8.53 8.47 2gbyE1 ASN 154 HA 0.11 0.01 0.46 -0.75 4.76 4.59 2gbyE1 ASN 154 HB2 -0.00 0.10 0.09 -0.04 2.88 3.03 2gbyE1 ASN 154 HB3 0.03 -0.05 -0.01 -0.04 2.79 2.72 2gbyE1 ASN 154 HD21 0.02 -0.09 -0.01 -0.04 7.03 6.91 2gbyE1 ASN 154 HD22 -0.01 0.15 -0.03 -0.04 7.74 7.80 2gbyE1 ALA 155 H -0.07 0.70 -0.14 -0.55 8.40 8.34 2gbyE1 ALA 155 HA -0.08 0.01 0.46 -0.75 4.34 3.98 2gbyE1 ALA 155 HB3 -0.11 -0.00 0.10 -0.04 1.41 1.36 2gbyE1 VAL 156 H -0.17 0.81 0.02 -0.55 8.24 8.35 2gbyE1 VAL 156 HA -0.31 -0.02 0.43 -0.75 4.13 3.48 2gbyE1 VAL 156 HB 0.09 0.15 0.15 -0.04 2.12 2.47 2gbyE1 VAL 156 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.88 2gbyE1 VAL 156 HG23 -0.02 0.00 0.04 -0.04 0.95 0.93 2gbyE1 ASN 157 H 0.11 0.66 -0.11 -0.55 8.53 8.64 2gbyE1 ASN 157 HA 0.28 -0.03 0.37 -0.75 4.76 4.63 2gbyE1 ASN 157 HB2 0.31 0.20 0.15 -0.04 2.88 3.49 2gbyE1 ASN 157 HB3 0.12 0.09 0.03 -0.04 2.79 2.99 2gbyE1 ASN 157 HD21 -0.17 -0.06 -0.03 -0.04 7.03 6.73 2gbyE1 ASN 157 HD22 0.19 0.01 -0.05 -0.04 7.74 7.85 2gbyE1 GLY 158 H 0.00 0.31 -0.81 -0.55 8.43 7.39 2gbyE1 GLY 158 HA2 0.25 0.01 0.46 -0.51 4.01 4.22 2gbyE1 GLY 158 HA3 0.12 0.06 0.26 -0.51 4.01 3.94 2gbyE1 ILE 159 H -0.11 0.40 0.03 -0.55 8.25 8.02 2gbyE1 ILE 159 HA -0.04 0.00 0.32 -0.75 4.18 3.71 2gbyE1 ILE 159 HB -0.15 0.08 0.15 -0.04 1.89 1.93 2gbyE1 ILE 159 HG12 -0.38 0.26 0.08 -0.04 1.49 1.41 2gbyE1 ILE 159 HG13 -0.47 -0.07 -0.01 -0.04 1.21 0.62 2gbyE1 ILE 159 HG23 -0.07 -0.03 -0.15 -0.04 0.93 0.64 2gbyE1 ILE 159 HD13 -0.21 -0.02 -0.05 -0.04 0.88 0.56 2gbyE1 VAL 160 H -0.09 0.63 -0.10 -0.55 8.24 8.14 2gbyE1 VAL 160 HA -0.15 0.01 0.32 -0.75 4.13 3.55 2gbyE1 VAL 160 HB -0.02 0.00 0.10 -0.04 2.12 2.16 2gbyE1 VAL 160 HG13 -0.09 0.01 -0.18 -0.04 0.97 0.67 2gbyE1 VAL 160 HG23 -0.27 -0.00 -0.15 -0.04 0.95 0.48 2gbyE1 THR 161 H -0.18 0.45 -0.08 -0.55 8.28 7.92 2gbyE1 THR 161 HA -0.73 0.06 0.39 -0.75 4.39 3.36 2gbyE1 THR 161 HB -0.42 -0.09 0.23 -0.04 4.32 3.99 2gbyE1 THR 161 HG23 -0.13 -0.01 0.11 -0.04 1.22 1.14 2gbyE1 PHE 162 H -0.17 0.39 -0.89 -0.55 8.34 7.12 2gbyE1 PHE 162 HA -0.10 0.10 0.88 -0.75 4.62 4.74 2gbyE1 PHE 162 HB2 -0.09 0.38 0.07 -0.04 3.15 3.47 2gbyE1 PHE 162 HB3 -0.07 -0.13 0.20 -0.04 3.06 3.03 2gbyE1 PHE 162 HD2 -0.06 0.09 0.08 -0.04 7.28 7.35 2gbyE1 PHE 162 HE2 -0.04 -0.06 -0.01 -0.04 7.38 7.24 2gbyE1 PHE 162 HZ -0.03 -0.07 -0.01 -0.04 7.32 7.16 2gbyE1 THR 163 H -0.22 0.41 0.10 -0.55 8.28 8.02 2gbyE1 THR 163 HA 0.01 0.10 0.78 -0.75 4.39 4.53 2gbyE1 THR 163 HB -0.01 -0.16 0.24 -0.04 4.32 4.35 2gbyE1 THR 163 HG23 0.00 -0.00 -0.09 -0.04 1.22 1.09 2gbyE1 HIS 164 H -0.08 0.15 -0.02 -0.55 8.41 7.91 2gbyE1 HIS 164 HA -0.03 0.14 0.41 -0.75 4.63 4.39 2gbyE1 HIS 164 HB2 -0.04 -0.02 0.07 -0.04 3.26 3.23 2gbyE1 HIS 164 HB3 -0.04 0.01 0.20 -0.04 3.20 3.33 2gbyE1 HIS 164 HD2 -0.09 0.00 0.04 -0.04 6.97 6.87 2gbyE1 HIS 164 HE1 -0.09 0.02 -0.12 -0.04 7.75 7.52 2gbyE1 GLU 165 H 0.05 0.13 -1.28 -0.55 8.60 6.94 2gbyE1 GLU 165 HA 0.04 0.16 0.76 -0.75 4.29 4.49 2gbyE1 GLU 165 HB2 0.03 -0.16 0.14 -0.04 2.09 2.05 2gbyE1 GLU 165 HB3 0.02 -0.02 0.00 -0.04 1.99 1.95 2gbyE1 GLU 165 HG2 0.03 -0.00 -0.04 -0.04 2.34 2.28 2gbyE1 GLU 165 HG3 0.04 0.04 -0.19 -0.04 2.34 2.19 2gbyE1 GLN 166 H 0.02 0.04 0.10 -0.55 8.47 8.09 2gbyE1 GLN 166 HA 0.01 0.01 0.35 -0.75 4.36 3.98 2gbyE1 GLN 166 HB2 0.01 0.06 0.00 -0.04 2.15 2.19 2gbyE1 GLN 166 HB3 0.01 -0.12 0.17 -0.04 2.02 2.04 2gbyE1 GLN 166 HG2 0.01 -0.00 0.06 -0.04 2.40 2.43 2gbyE1 GLN 166 HG3 0.01 -0.01 0.08 -0.04 2.39 2.44 2gbyE1 GLN 166 HE21 0.01 0.06 0.06 -0.04 6.97 7.06 2gbyE1 GLN 166 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 2gbyE1 ASN 167 H 0.01 0.02 0.19 -0.55 8.53 8.20 2gbyE1 ASN 167 HA 0.01 0.22 0.48 -0.75 4.76 4.70 2gbyE1 ASN 167 HB2 0.00 0.01 0.17 -0.04 2.88 3.02 2gbyE1 ASN 167 HB3 0.00 0.10 0.17 -0.04 2.79 3.03 2gbyE1 ASN 167 HD21 0.01 0.03 0.05 -0.04 7.03 7.08 2gbyE1 ASN 167 HD22 0.01 0.09 0.11 -0.04 7.74 7.91 2gbyE1 ILE 168 H 0.00 0.20 0.18 -0.55 8.25 8.09 2gbyE1 ILE 168 HA 0.00 0.18 0.35 -0.75 4.18 3.96 2gbyE1 ILE 168 HB -0.00 0.10 0.15 -0.04 1.89 2.09 2gbyE1 ILE 168 HG12 -0.00 0.04 -0.03 -0.04 1.49 1.46 2gbyE1 ILE 168 HG13 0.00 -0.08 -0.09 -0.04 1.21 0.99 2gbyE1 ILE 168 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 2gbyE1 ILE 168 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.81 2gbyE1 ASN 169 H 0.01 0.06 -0.28 -0.55 8.53 7.77 2gbyE1 ASN 169 HA 0.01 0.13 0.46 -0.75 4.76 4.61 2gbyE1 ASN 169 HB2 0.01 -0.05 0.07 -0.04 2.88 2.87 2gbyE1 ASN 169 HB3 0.01 0.05 -0.08 -0.04 2.79 2.73 2gbyE1 ASN 169 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 2gbyE1 ASN 169 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 2gbyE1 GLU 170 H 0.01 0.18 -0.17 -0.55 8.60 8.07 2gbyE1 GLU 170 HA 0.02 0.07 0.46 -0.75 4.29 4.08 2gbyE1 GLU 170 HB2 0.01 -0.08 0.13 -0.04 2.09 2.11 2gbyE1 GLU 170 HB3 0.01 0.08 -0.01 -0.04 1.99 2.04 2gbyE1 GLU 170 HG2 0.02 -0.00 0.05 -0.04 2.34 2.37 2gbyE1 GLU 170 HG3 0.01 -0.01 0.05 -0.04 2.34 2.36 2gbyE1 ARG 171 H 0.01 0.38 -0.29 -0.55 8.46 8.01 2gbyE1 ARG 171 HA 0.01 0.05 0.45 -0.75 4.34 4.09 2gbyE1 ARG 171 HB2 -0.00 0.07 0.14 -0.04 1.90 2.07 2gbyE1 ARG 171 HB3 -0.01 0.02 0.01 -0.04 1.80 1.77 2gbyE1 ARG 171 HG2 0.01 -0.15 -0.05 -0.04 1.67 1.44 2gbyE1 ARG 171 HG3 0.01 0.07 -0.26 -0.04 1.67 1.46 2gbyE1 ARG 171 HD2 -0.02 -0.09 -0.02 -0.04 3.22 3.05 2gbyE1 ARG 171 HD3 0.02 0.40 0.05 -0.04 3.22 3.65 2gbyE1 ILE 172 H 0.01 0.66 -0.00 -0.55 8.25 8.36 2gbyE1 ILE 172 HA 0.02 0.01 0.33 -0.75 4.18 3.79 2gbyE1 ILE 172 HB 0.02 0.07 0.11 -0.04 1.89 2.05 2gbyE1 ILE 172 HG12 0.00 -0.00 0.07 -0.04 1.49 1.52 2gbyE1 ILE 172 HG13 0.01 0.31 0.15 -0.04 1.21 1.63 2gbyE1 ILE 172 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.86 2gbyE1 ILE 172 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.78 2gbyE1 LYS 173 H 0.03 0.28 -0.70 -0.55 8.42 7.48 2gbyE1 LYS 173 HA 0.05 0.02 0.47 -0.75 4.32 4.11 2gbyE1 LYS 173 HB2 0.03 0.07 0.11 -0.04 1.87 2.04 2gbyE1 LYS 173 HB3 0.03 0.15 0.15 -0.04 1.79 2.08 2gbyE1 LYS 173 HG2 0.04 -0.03 -0.09 -0.04 1.46 1.34 2gbyE1 LYS 173 HG3 0.04 -0.03 0.04 -0.04 1.46 1.47 2gbyE1 LYS 173 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 2gbyE1 LYS 173 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 2gbyE1 LYS 173 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2gbyE1 LYS 173 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2gbyE1 LEU 174 H 0.04 0.53 0.01 -0.55 8.37 8.41 2gbyE1 LEU 174 HA 0.07 -0.01 0.51 -0.75 4.35 4.17 2gbyE1 LEU 174 HB2 0.02 0.18 0.25 -0.04 1.64 2.05 2gbyE1 LEU 174 HB3 0.04 -0.06 0.03 -0.04 1.64 1.61 2gbyE1 LEU 174 HG 0.03 0.17 0.13 -0.04 1.64 1.93 2gbyE1 LEU 174 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2gbyE1 LEU 174 HD23 0.04 -0.03 0.03 -0.04 0.89 0.89 2gbyE1 MET 175 H 0.05 0.65 -0.06 -0.55 8.47 8.55 2gbyE1 MET 175 HA 0.10 -0.01 0.38 -0.75 4.52 4.23 2gbyE1 MET 175 HB2 0.00 0.05 -0.01 -0.04 2.15 2.15 2gbyE1 MET 175 HB3 0.05 0.08 0.00 -0.04 2.03 2.12 2gbyE1 MET 175 HG2 -0.02 0.19 -0.40 -0.04 2.63 2.37 2gbyE1 MET 175 HG3 0.06 -0.05 -0.26 -0.04 2.56 2.26 2gbyE1 MET 175 HE3 -0.11 0.06 0.01 -0.04 2.10 2.02 2gbyE1 ASN 176 H 0.12 0.47 -0.38 -0.55 8.53 8.19 2gbyE1 ASN 176 HA 0.31 0.02 0.46 -0.75 4.76 4.80 2gbyE1 ASN 176 HB2 0.11 0.14 0.15 -0.04 2.88 3.25 2gbyE1 ASN 176 HB3 0.16 -0.07 -0.01 -0.04 2.79 2.83 2gbyE1 ASN 176 HD21 0.04 -0.05 -0.03 -0.04 7.03 6.95 2gbyE1 ASN 176 HD22 0.05 -0.03 -0.01 -0.04 7.74 7.70 2gbyE1 LYS 177 H 0.14 0.45 -0.17 -0.55 8.42 8.28 2gbyE1 LYS 177 HA 0.14 0.00 0.44 -0.75 4.32 4.15 2gbyE1 LYS 177 HB2 0.10 0.08 0.17 -0.04 1.87 2.18 2gbyE1 LYS 177 HB3 0.13 0.11 0.17 -0.04 1.79 2.15 2gbyE1 LYS 177 HG2 0.08 -0.00 0.02 -0.04 1.46 1.52 2gbyE1 LYS 177 HG3 0.10 -0.04 -0.08 -0.04 1.46 1.40 2gbyE1 LYS 177 HD2 0.10 -0.04 0.14 -0.04 1.69 1.84 2gbyE1 LYS 177 HD3 0.08 0.02 0.05 -0.04 1.68 1.78 2gbyE1 LYS 177 HE2 0.06 -0.03 0.03 -0.04 2.99 3.01 2gbyE1 LYS 177 HE3 0.06 0.00 0.03 -0.04 2.99 3.04 2gbyE1 PHE 178 H 0.26 0.63 -0.11 -0.55 8.34 8.57 2gbyE1 PHE 178 HA 0.10 -0.03 0.37 -0.75 4.62 4.30 2gbyE1 PHE 178 HB2 0.04 0.01 0.07 -0.04 3.15 3.24 2gbyE1 PHE 178 HB3 0.03 0.12 0.17 -0.04 3.06 3.33 2gbyE1 PHE 178 HD2 0.00 0.03 -0.05 -0.04 7.28 7.22 2gbyE1 PHE 178 HE2 -0.05 0.00 -0.06 -0.04 7.38 7.22 2gbyE1 PHE 178 HZ -0.42 -0.00 -0.06 -0.04 7.32 6.80 2gbyE1 SER 179 H 0.24 0.73 -0.03 -0.55 8.46 8.86 2gbyE1 SER 179 HA 0.05 -0.05 0.26 -0.75 4.49 3.99 2gbyE1 SER 179 HB2 0.06 0.09 0.14 -0.04 3.95 4.21 2gbyE1 SER 179 HB3 -0.63 -0.08 -0.06 -0.04 3.93 3.12 2gbyE1 GLN 180 H 0.15 0.51 -0.56 -0.55 8.47 8.02 2gbyE1 GLN 180 HA 0.14 -0.02 0.44 -0.75 4.36 4.18 2gbyE1 GLN 180 HB2 0.33 0.05 0.12 -0.04 2.15 2.61 2gbyE1 GLN 180 HB3 0.15 0.07 0.26 -0.04 2.02 2.46 2gbyE1 GLN 180 HG2 0.11 -0.02 -0.16 -0.04 2.40 2.29 2gbyE1 GLN 180 HG3 0.21 -0.04 0.01 -0.04 2.39 2.53 2gbyE1 GLN 180 HE21 0.08 -0.02 -0.01 -0.04 6.97 6.98 2gbyE1 GLN 180 HE22 0.14 -0.01 -0.01 -0.04 7.69 7.77 2gbyE1 ILE 181 H 0.05 0.66 0.20 -0.55 8.25 8.62 2gbyE1 ILE 181 HA 0.01 -0.05 0.38 -0.75 4.18 3.76 2gbyE1 ILE 181 HB -0.01 0.04 0.22 -0.04 1.89 2.10 2gbyE1 ILE 181 HG12 0.04 -0.06 0.08 -0.04 1.49 1.51 2gbyE1 ILE 181 HG13 0.07 0.21 0.15 -0.04 1.21 1.60 2gbyE1 ILE 181 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 2gbyE1 ILE 181 HD13 0.09 -0.03 -0.04 -0.04 0.88 0.86 2gbyE1 PHE 182 H -0.19 0.64 -0.11 -0.55 8.34 8.13 2gbyE1 PHE 182 HA -0.24 -0.06 0.29 -0.75 4.62 3.85 2gbyE1 PHE 182 HB2 -1.11 -0.04 -0.01 -0.04 3.15 1.96 2gbyE1 PHE 182 HB3 -0.48 0.11 -0.06 -0.04 3.06 2.60 2gbyE1 PHE 182 HD2 -0.26 0.04 -0.20 -0.04 7.28 6.82 2gbyE1 PHE 182 HE2 -0.12 -0.02 -0.09 -0.04 7.38 7.11 2gbyE1 PHE 182 HZ -0.16 0.01 0.01 -0.04 7.32 7.15 2gbyE1 LEU 183 H -0.02 0.59 -0.21 -0.55 8.37 8.18 2gbyE1 LEU 183 HA -0.23 -0.03 0.50 -0.75 4.35 3.84 2gbyE1 LEU 183 HB2 -0.03 0.38 0.29 -0.04 1.64 2.23 2gbyE1 LEU 183 HB3 0.05 -0.05 -0.00 -0.04 1.64 1.60 2gbyE1 LEU 183 HG 0.03 -0.03 0.03 -0.04 1.64 1.63 2gbyE1 LEU 183 HD13 -0.75 -0.01 -0.03 -0.04 0.93 0.09 2gbyE1 LEU 183 HD23 0.12 -0.02 0.03 -0.04 0.89 0.98 2gbyE1 ASN 184 H -0.04 0.70 -0.02 -0.55 8.53 8.62 2gbyE1 ASN 184 HA 0.00 0.01 0.39 -0.75 4.76 4.41 2gbyE1 ASN 184 HB2 0.01 0.04 0.07 -0.04 2.88 2.97 2gbyE1 ASN 184 HB3 -0.03 0.04 0.14 -0.04 2.79 2.90 2gbyE1 ASN 184 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 2gbyE1 ASN 184 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 2gbyE1 GLY 185 H -0.15 0.58 -0.04 -0.55 8.43 8.27 2gbyE1 GLY 185 HA2 -0.12 -0.03 0.38 -0.51 4.01 3.74 2gbyE1 GLY 185 HA3 -0.21 -0.00 0.29 -0.51 4.01 3.57 2gbyE1 LEU 186 H -0.26 0.35 -0.80 -0.55 8.37 7.12 2gbyE1 LEU 186 HA -0.28 -0.01 0.56 -0.75 4.35 3.87 2gbyE1 LEU 186 HB2 -0.32 0.29 0.16 -0.04 1.64 1.73 2gbyE1 LEU 186 HB3 -0.36 -0.10 0.20 -0.04 1.64 1.34 2gbyE1 LEU 186 HG -0.75 0.25 0.04 -0.04 1.64 1.14 2gbyE1 LEU 186 HD13 -0.67 -0.04 -0.03 -0.04 0.93 0.15 2gbyE1 LEU 186 HD23 -0.54 -0.04 -0.01 -0.04 0.89 0.25 2gbyE1 SER 187 H -0.10 0.24 -0.79 -0.55 8.46 7.26 2gbyE1 SER 187 HA 0.01 0.08 0.17 -0.75 4.49 4.00 2gbyE1 SER 187 HB2 -0.03 0.10 0.09 -0.04 3.95 4.07 2gbyE1 SER 187 HB3 -0.04 -0.02 0.06 -0.04 3.93 3.88