============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 5 0.840 41.733 47.419 -5.308 -99.200 -91.000 HIS 8 0.900 41.387 49.396 6.624 -99.200 -91.000 HIS 41 0.900 58.119 42.600 -7.834 -99.200 -91.000 PHE 48 1.000 50.027 36.754 13.855 -99.200 -91.000 PHE 49 1.000 51.149 44.885 17.788 -99.200 -91.000 PHE 59 1.000 45.861 35.883 8.411 -99.200 -91.000 HIS 64 0.900 56.331 33.036 2.952 -99.200 -91.000 PHE 73 1.000 55.273 43.260 15.455 -99.200 -91.000 TYR 98 0.840 58.713 50.623 8.240 -99.200 -91.000 HIS 106 0.900 46.674 44.854 20.580 -99.200 -91.000 PHE 118 1.000 45.705 56.460 14.661 -99.200 -91.000 HIS 134 0.900 40.728 34.311 14.605 -99.200 -91.000 PHE 143 1.000 37.030 26.649 0.611 -99.200 -91.000 HIS 156 0.900 18.496 19.889 10.613 -99.200 -91.000 TYR 165 0.840 33.297 33.340 29.397 -99.200 -91.000 HIS 170 0.900 30.567 34.653 21.639 -99.200 -91.000 PHE 179 1.000 25.300 32.337 3.694 -99.200 -91.000 PHE 184 1.000 22.428 28.630 13.620 -99.200 -91.000 TYR 185 0.840 19.809 20.886 16.248 -99.200 -91.000 PHE 186 1.000 22.647 28.060 19.714 -99.200 -91.000 TYR 197 0.840 26.227 39.297 21.761 -99.200 -91.000 TRP 209 1.040 17.134 30.418 19.195 -99.200 -91.000 TRP6 209 1.020 17.114 30.004 21.493 -99.200 -91.000 HIS 212 0.900 19.024 20.135 21.475 -99.200 -91.000 TYR 226 0.840 33.165 25.843 14.950 -99.200 -91.000 TYR 240 0.840 37.629 20.145 32.394 -99.200 -91.000 PHE 247 1.000 27.599 19.119 28.229 -99.200 -91.000 HIS 255 0.900 25.738 5.162 18.774 -99.200 -91.000 HIS 265 0.900 38.226 21.872 18.766 -99.200 -91.000 HIS 282 0.900 30.633 10.401 10.711 -99.200 -91.000 TRP 284 1.040 36.395 18.053 6.556 -99.200 -91.000 TRP6 284 1.020 36.742 16.095 5.346 -99.200 -91.000 TYR 285 0.840 39.147 16.777 14.307 -99.200 -91.000 PHE 286 1.000 44.178 17.047 13.043 -99.200 -91.000 PHE 294 1.000 43.704 25.784 -0.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6at1A1 ALA 1 HA -0.20 0.00 0.22 -0.75 4.34 3.61 6at1A1 ALA 1 HB3 0.00 -0.03 0.02 -0.04 1.41 1.37 6at1A1 ASN 2 H -0.04 0.55 0.34 -0.55 8.53 8.84 6at1A1 ASN 2 HA 0.02 0.08 0.71 -0.75 4.76 4.82 6at1A1 ASN 2 HB2 0.04 -0.11 0.17 -0.04 2.88 2.94 6at1A1 ASN 2 HB3 0.02 0.03 0.16 -0.04 2.79 2.95 6at1A1 ASN 2 HD21 0.21 0.59 0.13 -0.04 7.03 7.91 6at1A1 ASN 2 HD22 0.05 0.10 -0.04 -0.04 7.74 7.82 6at1A1 PRO 3 HA 0.04 0.13 0.57 -0.51 4.44 4.67 6at1A1 PRO 3 HB2 0.03 -0.06 0.04 -0.04 2.28 2.25 6at1A1 PRO 3 HB3 0.03 -0.03 0.05 -0.04 2.02 2.03 6at1A1 PRO 3 HG2 0.02 -0.02 0.08 -0.04 2.03 2.08 6at1A1 PRO 3 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 6at1A1 PRO 3 HD2 0.03 0.03 0.28 -0.04 3.68 3.97 6at1A1 PRO 3 HD3 0.02 0.37 0.19 -0.04 3.65 4.20 6at1A1 LEU 4 H 0.06 0.07 -0.34 -0.55 8.37 7.61 6at1A1 LEU 4 HA 0.03 0.19 0.70 -0.75 4.35 4.52 6at1A1 LEU 4 HB2 0.05 -0.01 -0.06 -0.04 1.64 1.57 6at1A1 LEU 4 HB3 0.04 0.01 -0.01 -0.04 1.64 1.64 6at1A1 LEU 4 HG 0.03 -0.05 -0.20 -0.04 1.64 1.38 6at1A1 LEU 4 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.83 6at1A1 LEU 4 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 6at1A1 TYR 5 H 0.16 0.41 -0.46 -0.55 8.29 7.85 6at1A1 TYR 5 HA 0.00 0.28 0.25 -0.75 4.56 4.34 6at1A1 TYR 5 HB2 0.00 -0.07 0.16 -0.04 3.06 3.11 6at1A1 TYR 5 HB3 -0.00 0.06 0.11 -0.04 2.98 3.10 6at1A1 TYR 5 HD2 -0.00 0.12 -0.28 -0.04 7.15 6.95 6at1A1 TYR 5 HE2 -0.00 -0.01 -0.18 -0.04 6.85 6.62 6at1A1 GLN 6 H -0.28 0.59 0.44 -0.55 8.47 8.66 6at1A1 GLN 6 HA -0.27 0.04 0.40 -0.75 4.36 3.78 6at1A1 GLN 6 HB2 -1.04 -0.05 -0.17 -0.04 2.15 0.85 6at1A1 GLN 6 HB3 -0.43 0.09 0.09 -0.04 2.02 1.73 6at1A1 GLN 6 HG2 -0.24 -0.04 0.18 -0.04 2.40 2.25 6at1A1 GLN 6 HG3 -0.25 0.06 0.16 -0.04 2.39 2.33 6at1A1 GLN 6 HE21 -0.06 -0.09 0.03 -0.04 6.97 6.80 6at1A1 GLN 6 HE22 -0.11 0.03 0.08 -0.04 7.69 7.65 6at1A1 LYS 7 H -0.10 0.44 -0.26 -0.55 8.42 7.94 6at1A1 LYS 7 HA -0.15 0.07 0.64 -0.75 4.32 4.13 6at1A1 LYS 7 HB2 -0.02 0.27 0.00 -0.04 1.87 2.08 6at1A1 LYS 7 HB3 -0.00 -0.08 -0.16 -0.04 1.79 1.51 6at1A1 LYS 7 HG2 -0.04 -0.05 -0.00 -0.04 1.46 1.33 6at1A1 LYS 7 HG3 -0.02 0.16 -0.15 -0.04 1.46 1.41 6at1A1 LYS 7 HD2 0.01 -0.05 0.00 -0.04 1.69 1.62 6at1A1 LYS 7 HD3 0.01 -0.07 -0.03 -0.04 1.68 1.56 6at1A1 LYS 7 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 6at1A1 LYS 7 HE3 0.01 0.12 0.03 -0.04 2.99 3.11 6at1A1 HIS 8 H -0.03 0.12 0.15 -0.55 8.41 8.10 6at1A1 HIS 8 HA -0.01 0.16 0.61 -0.75 4.63 4.64 6at1A1 HIS 8 HB2 -0.01 -0.05 0.18 -0.04 3.26 3.35 6at1A1 HIS 8 HB3 -0.00 -0.09 -0.00 -0.04 3.20 3.06 6at1A1 HIS 8 HD2 -0.03 -0.07 0.05 -0.04 6.97 6.88 6at1A1 HIS 8 HE1 -0.02 0.47 0.05 -0.04 7.75 8.21 6at1A1 ILE 9 H 0.10 0.44 0.25 -0.55 8.25 8.49 6at1A1 ILE 9 HA 0.07 0.19 0.88 -0.75 4.18 4.56 6at1A1 ILE 9 HB 0.09 -0.11 0.24 -0.04 1.89 2.07 6at1A1 ILE 9 HG12 0.07 0.18 -0.04 -0.04 1.49 1.66 6at1A1 ILE 9 HG13 0.08 -0.04 -0.04 -0.04 1.21 1.17 6at1A1 ILE 9 HG23 0.07 -0.03 -0.17 -0.04 0.93 0.77 6at1A1 ILE 9 HD13 0.05 0.02 -0.17 -0.04 0.88 0.75 6at1A1 ILE 10 H 0.06 0.23 -0.01 -0.55 8.25 7.97 6at1A1 ILE 10 HA 0.04 0.10 1.01 -0.75 4.18 4.58 6at1A1 ILE 10 HB 0.03 0.12 -0.04 -0.04 1.89 1.96 6at1A1 ILE 10 HG12 -0.02 -0.15 -0.28 -0.04 1.49 1.00 6at1A1 ILE 10 HG13 0.02 0.06 -0.86 -0.04 1.21 0.39 6at1A1 ILE 10 HG23 0.01 -0.04 -0.21 -0.04 0.93 0.65 6at1A1 ILE 10 HD13 -0.09 0.04 -0.21 -0.04 0.88 0.57 6at1A1 SER 11 H 0.04 0.25 0.14 -0.55 8.46 8.35 6at1A1 SER 11 HA 0.06 0.16 0.97 -0.75 4.49 4.92 6at1A1 SER 11 HB2 0.03 0.07 -0.15 -0.04 3.95 3.86 6at1A1 SER 11 HB3 0.03 0.06 0.01 -0.04 3.93 3.99 6at1A1 ILE 12 H 0.06 0.14 0.14 -0.55 8.25 8.04 6at1A1 ILE 12 HA 0.05 0.15 0.36 -0.75 4.18 3.99 6at1A1 ILE 12 HB 0.06 -0.12 0.08 -0.04 1.89 1.87 6at1A1 ILE 12 HG12 0.06 0.03 -0.04 -0.04 1.49 1.49 6at1A1 ILE 12 HG13 0.05 0.12 0.04 -0.04 1.21 1.38 6at1A1 ILE 12 HG23 0.05 0.02 -0.04 -0.04 0.93 0.92 6at1A1 ILE 12 HD13 0.05 -0.00 -0.05 -0.04 0.88 0.84 6at1A1 ASN 13 H 0.04 -0.05 -0.12 -0.55 8.53 7.85 6at1A1 ASN 13 HA 0.03 0.16 0.17 -0.75 4.76 4.37 6at1A1 ASN 13 HB2 0.04 -0.07 0.08 -0.04 2.88 2.88 6at1A1 ASN 13 HB3 0.03 -0.05 -0.02 -0.04 2.79 2.71 6at1A1 ASN 13 HD21 0.02 0.05 -0.01 -0.04 7.03 7.05 6at1A1 ASN 13 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.71 6at1A1 ASP 14 H 0.03 -0.13 -0.47 -0.55 8.40 7.29 6at1A1 ASP 14 HA 0.02 0.07 0.40 -0.75 4.63 4.37 6at1A1 ASP 14 HB2 0.03 0.11 0.01 -0.04 2.71 2.82 6at1A1 ASP 14 HB3 0.03 0.07 -0.06 -0.04 2.70 2.70 6at1A1 LEU 15 H 0.03 0.47 -0.19 -0.55 8.37 8.14 6at1A1 LEU 15 HA 0.02 0.10 0.83 -0.75 4.35 4.55 6at1A1 LEU 15 HB2 0.04 0.03 0.08 -0.04 1.64 1.75 6at1A1 LEU 15 HB3 0.04 -0.04 0.00 -0.04 1.64 1.60 6at1A1 LEU 15 HG 0.05 -0.02 -0.01 -0.04 1.64 1.61 6at1A1 LEU 15 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.80 6at1A1 LEU 15 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.75 6at1A1 SER 16 H 0.01 0.09 0.17 -0.55 8.46 8.18 6at1A1 SER 16 HA -0.02 0.23 0.60 -0.75 4.49 4.55 6at1A1 SER 16 HB2 -0.02 0.01 0.14 -0.04 3.95 4.04 6at1A1 SER 16 HB3 -0.01 0.15 0.12 -0.04 3.93 4.16 6at1A1 ARG 17 H -0.09 0.26 0.17 -0.55 8.46 8.25 6at1A1 ARG 17 HA -0.11 0.08 0.35 -0.75 4.34 3.91 6at1A1 ARG 17 HB2 -0.40 0.20 0.20 -0.04 1.90 1.85 6at1A1 ARG 17 HB3 -0.19 -0.05 0.17 -0.04 1.80 1.69 6at1A1 ARG 17 HG2 -0.16 -0.08 -0.13 -0.04 1.67 1.26 6at1A1 ARG 17 HG3 -1.14 0.01 0.03 -0.04 1.67 0.52 6at1A1 ARG 17 HD2 -0.58 0.51 0.20 -0.04 3.22 3.31 6at1A1 ARG 17 HD3 -0.21 -0.07 0.05 -0.04 3.22 2.95 6at1A1 ASP 18 H -0.03 0.08 -0.29 -0.55 8.40 7.62 6at1A1 ASP 18 HA 0.02 0.12 0.28 -0.75 4.63 4.30 6at1A1 ASP 18 HB2 0.00 -0.04 0.07 -0.04 2.71 2.70 6at1A1 ASP 18 HB3 0.01 0.07 -0.01 -0.04 2.70 2.73 6at1A1 ASP 19 H 0.01 0.15 -0.22 -0.55 8.40 7.79 6at1A1 ASP 19 HA 0.03 0.08 0.41 -0.75 4.63 4.39 6at1A1 ASP 19 HB2 0.03 0.11 0.14 -0.04 2.71 2.94 6at1A1 ASP 19 HB3 0.03 0.02 -0.00 -0.04 2.70 2.71 6at1A1 LEU 20 H 0.05 0.43 -0.21 -0.55 8.37 8.10 6at1A1 LEU 20 HA 0.08 -0.03 0.26 -0.75 4.35 3.91 6at1A1 LEU 20 HB2 0.16 0.14 0.11 -0.04 1.64 2.02 6at1A1 LEU 20 HB3 0.22 -0.03 -0.04 -0.04 1.64 1.75 6at1A1 LEU 20 HG 0.06 0.14 -0.22 -0.04 1.64 1.57 6at1A1 LEU 20 HD13 0.16 0.00 -0.09 -0.04 0.93 0.96 6at1A1 LEU 20 HD23 0.09 -0.03 -0.08 -0.04 0.89 0.82 6at1A1 ASN 21 H 0.10 0.49 -0.33 -0.55 8.53 8.24 6at1A1 ASN 21 HA 0.13 -0.00 0.27 -0.75 4.76 4.40 6at1A1 ASN 21 HB2 0.09 0.15 0.18 -0.04 2.88 3.26 6at1A1 ASN 21 HB3 0.09 -0.01 -0.01 -0.04 2.79 2.82 6at1A1 ASN 21 HD21 0.25 -0.02 -0.03 -0.04 7.03 7.19 6at1A1 ASN 21 HD22 0.11 -0.01 -0.02 -0.04 7.74 7.78 6at1A1 LEU 22 H 0.05 0.49 -0.04 -0.55 8.37 8.33 6at1A1 LEU 22 HA 0.04 0.01 0.44 -0.75 4.35 4.09 6at1A1 LEU 22 HB2 0.03 0.02 0.13 -0.04 1.64 1.78 6at1A1 LEU 22 HB3 0.04 0.06 0.20 -0.04 1.64 1.90 6at1A1 LEU 22 HG 0.03 0.02 -0.25 -0.04 1.64 1.40 6at1A1 LEU 22 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 6at1A1 LEU 22 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 6at1A1 VAL 23 H 0.05 0.61 -0.19 -0.55 8.24 8.15 6at1A1 VAL 23 HA 0.01 -0.01 0.36 -0.75 4.13 3.74 6at1A1 VAL 23 HB 0.05 0.17 0.15 -0.04 2.12 2.44 6at1A1 VAL 23 HG13 0.00 -0.04 -0.10 -0.04 0.97 0.79 6at1A1 VAL 23 HG23 0.04 0.06 -0.04 -0.04 0.95 0.97 6at1A1 LEU 24 H 0.06 0.61 -0.07 -0.55 8.37 8.43 6at1A1 LEU 24 HA -0.01 -0.05 0.26 -0.75 4.35 3.81 6at1A1 LEU 24 HB2 0.11 0.13 0.11 -0.04 1.64 1.95 6at1A1 LEU 24 HB3 0.18 -0.01 -0.05 -0.04 1.64 1.72 6at1A1 LEU 24 HG 0.24 -0.06 -0.07 -0.04 1.64 1.71 6at1A1 LEU 24 HD13 0.10 0.03 -0.03 -0.04 0.93 0.99 6at1A1 LEU 24 HD23 0.09 -0.02 -0.18 -0.04 0.89 0.75 6at1A1 ALA 25 H 0.05 0.58 -0.20 -0.55 8.40 8.29 6at1A1 ALA 25 HA 0.07 0.02 0.40 -0.75 4.34 4.08 6at1A1 ALA 25 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 6at1A1 THR 26 H 0.01 0.55 0.06 -0.55 8.28 8.35 6at1A1 THR 26 HA 0.00 -0.02 0.38 -0.75 4.39 4.00 6at1A1 THR 26 HB -0.01 0.07 0.20 -0.04 4.32 4.54 6at1A1 THR 26 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 6at1A1 ALA 27 H -0.08 0.53 -0.27 -0.55 8.40 8.04 6at1A1 ALA 27 HA -0.09 0.01 0.26 -0.75 4.34 3.77 6at1A1 ALA 27 HB3 -0.47 0.00 -0.06 -0.04 1.41 0.85 6at1A1 ALA 28 H -0.00 0.51 -0.14 -0.55 8.40 8.22 6at1A1 ALA 28 HA 0.27 -0.02 0.43 -0.75 4.34 4.26 6at1A1 ALA 28 HB3 0.22 0.03 0.14 -0.04 1.41 1.76 6at1A1 LYS 29 H 0.01 0.47 -0.21 -0.55 8.42 8.13 6at1A1 LYS 29 HA -0.00 0.01 0.41 -0.75 4.32 3.98 6at1A1 LYS 29 HB2 -0.00 0.18 0.17 -0.04 1.87 2.18 6at1A1 LYS 29 HB3 0.00 -0.03 -0.03 -0.04 1.79 1.69 6at1A1 LYS 29 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 6at1A1 LYS 29 HG3 0.02 0.17 -0.06 -0.04 1.46 1.54 6at1A1 LYS 29 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 6at1A1 LYS 29 HD3 0.01 -0.09 -0.03 -0.04 1.68 1.53 6at1A1 LYS 29 HE2 0.01 0.00 -0.05 -0.04 2.99 2.92 6at1A1 LYS 29 HE3 0.02 -0.01 -0.16 -0.04 2.99 2.80 6at1A1 LEU 30 H -0.02 0.56 0.05 -0.55 8.37 8.41 6at1A1 LEU 30 HA 0.00 0.15 0.36 -0.75 4.35 4.12 6at1A1 LEU 30 HB2 0.04 0.03 0.03 -0.04 1.64 1.70 6at1A1 LEU 30 HB3 0.08 -0.04 -0.08 -0.04 1.64 1.56 6at1A1 LEU 30 HG 0.01 -0.00 -0.02 -0.04 1.64 1.59 6at1A1 LEU 30 HD13 0.02 -0.01 -0.28 -0.04 0.93 0.62 6at1A1 LEU 30 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.83 6at1A1 LYS 31 H -0.17 0.47 -0.28 -0.55 8.42 7.89 6at1A1 LYS 31 HA -0.71 -0.04 0.26 -0.75 4.32 3.07 6at1A1 LYS 31 HB2 -0.67 0.06 0.11 -0.04 1.87 1.33 6at1A1 LYS 31 HB3 -0.25 0.15 0.11 -0.04 1.79 1.75 6at1A1 LYS 31 HG2 -0.55 0.03 -0.09 -0.04 1.46 0.80 6at1A1 LYS 31 HG3 -2.05 -0.11 -0.00 -0.04 1.46 -0.74 6at1A1 LYS 31 HD2 -0.06 0.02 -0.01 -0.04 1.69 1.59 6at1A1 LYS 31 HD3 -0.13 0.02 -0.07 -0.04 1.68 1.46 6at1A1 LYS 31 HE2 0.03 0.00 -0.04 -0.04 2.99 2.95 6at1A1 LYS 31 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.88 6at1A1 ALA 32 H -0.11 0.25 -0.33 -0.55 8.40 7.66 6at1A1 ALA 32 HA -0.06 -0.03 0.34 -0.75 4.34 3.84 6at1A1 ALA 32 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 6at1A1 ASN 33 H -0.03 0.62 -0.15 -0.55 8.53 8.43 6at1A1 ASN 33 HA -0.00 0.17 0.84 -0.75 4.76 5.02 6at1A1 ASN 33 HB2 -0.00 -0.05 -0.13 -0.04 2.88 2.66 6at1A1 ASN 33 HB3 -0.00 -0.02 0.14 -0.04 2.79 2.86 6at1A1 ASN 33 HD21 0.00 -0.07 0.01 -0.04 7.03 6.93 6at1A1 ASN 33 HD22 0.00 0.02 0.06 -0.04 7.74 7.78 6at1A1 PRO 34 HA 0.03 0.02 0.62 -0.51 4.44 4.59 6at1A1 PRO 34 HB2 0.06 -0.01 -0.06 -0.04 2.28 2.22 6at1A1 PRO 34 HB3 0.07 0.22 0.01 -0.04 2.02 2.28 6at1A1 PRO 34 HG2 0.03 -0.07 0.12 -0.04 2.03 2.08 6at1A1 PRO 34 HG3 0.05 0.00 0.03 -0.04 2.03 2.08 6at1A1 PRO 34 HD2 0.01 0.01 0.16 -0.04 3.68 3.82 6at1A1 PRO 34 HD3 0.00 0.32 -0.30 -0.04 3.65 3.64 6at1A1 GLN 35 H 0.02 0.14 0.18 -0.55 8.47 8.27 6at1A1 GLN 35 HA 0.02 0.21 0.98 -0.75 4.36 4.82 6at1A1 GLN 35 HB2 0.01 -0.03 0.23 -0.04 2.15 2.32 6at1A1 GLN 35 HB3 0.01 -0.08 0.10 -0.04 2.02 2.01 6at1A1 GLN 35 HG2 0.01 0.00 0.05 -0.04 2.40 2.42 6at1A1 GLN 35 HG3 0.01 0.04 -0.06 -0.04 2.39 2.34 6at1A1 GLN 35 HE21 0.01 0.02 0.04 -0.04 6.97 6.99 6at1A1 GLN 35 HE22 0.01 -0.06 -0.06 -0.04 7.69 7.53 6at1A1 PRO 36 HA 0.03 0.36 0.55 -0.51 4.44 4.87 6at1A1 PRO 36 HB2 0.02 -0.06 -0.01 -0.04 2.28 2.19 6at1A1 PRO 36 HB3 0.03 0.12 0.09 -0.04 2.02 2.21 6at1A1 PRO 36 HG2 0.02 -0.04 0.05 -0.04 2.03 2.02 6at1A1 PRO 36 HG3 0.03 0.14 0.01 -0.04 2.03 2.17 6at1A1 PRO 36 HD2 0.01 0.01 0.13 -0.04 3.68 3.79 6at1A1 PRO 36 HD3 0.02 0.31 0.38 -0.04 3.65 4.31 6at1A1 GLU 37 H 0.01 0.07 -0.31 -0.55 8.60 7.83 6at1A1 GLU 37 HA -0.01 0.23 0.67 -0.75 4.29 4.43 6at1A1 GLU 37 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.06 6at1A1 GLU 37 HB3 -0.04 -0.01 0.19 -0.04 1.99 2.09 6at1A1 GLU 37 HG2 -0.00 0.24 -0.30 -0.04 2.34 2.24 6at1A1 GLU 37 HG3 -0.00 -0.03 -0.17 -0.04 2.34 2.10 6at1A1 LEU 38 H 0.01 0.26 -0.10 -0.55 8.37 8.00 6at1A1 LEU 38 HA -0.00 0.02 0.34 -0.75 4.35 3.95 6at1A1 LEU 38 HB2 0.01 -0.04 0.14 -0.04 1.64 1.71 6at1A1 LEU 38 HB3 0.02 0.08 0.13 -0.04 1.64 1.82 6at1A1 LEU 38 HG 0.02 0.05 -0.06 -0.04 1.64 1.61 6at1A1 LEU 38 HD13 0.01 -0.02 0.06 -0.04 0.93 0.95 6at1A1 LEU 38 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 6at1A1 LEU 39 H 0.00 0.68 -0.13 -0.55 8.37 8.37 6at1A1 LEU 39 HA 0.01 0.22 0.81 -0.75 4.35 4.63 6at1A1 LEU 39 HB2 0.01 0.10 -0.24 -0.04 1.64 1.47 6at1A1 LEU 39 HB3 0.02 -0.11 -0.01 -0.04 1.64 1.50 6at1A1 LEU 39 HG 0.03 -0.06 -0.24 -0.04 1.64 1.33 6at1A1 LEU 39 HD13 0.03 -0.02 -0.22 -0.04 0.93 0.68 6at1A1 LEU 39 HD23 0.04 0.07 -0.17 -0.04 0.89 0.78 6at1A1 LYS 40 H -0.05 0.23 -0.47 -0.55 8.42 7.59 6at1A1 LYS 40 HA -0.06 0.26 0.58 -0.75 4.32 4.35 6at1A1 LYS 40 HB2 -0.10 -0.03 0.21 -0.04 1.87 1.90 6at1A1 LYS 40 HB3 -0.18 0.10 0.16 -0.04 1.79 1.83 6at1A1 LYS 40 HG2 -0.90 -0.02 -0.09 -0.04 1.46 0.42 6at1A1 LYS 40 HG3 -0.20 -0.04 0.10 -0.04 1.46 1.29 6at1A1 LYS 40 HD2 -0.11 -0.03 0.06 -0.04 1.69 1.57 6at1A1 LYS 40 HD3 -0.20 0.05 0.04 -0.04 1.68 1.52 6at1A1 LYS 40 HE2 -0.05 -0.03 0.01 -0.04 2.99 2.87 6at1A1 LYS 40 HE3 -0.25 -0.01 -0.02 -0.04 2.99 2.67 6at1A1 HIS 41 H 0.03 0.15 0.27 -0.55 8.41 8.31 6at1A1 HIS 41 HA 0.02 -0.07 0.36 -0.75 4.63 4.19 6at1A1 HIS 41 HB2 0.02 0.32 0.09 -0.04 3.26 3.65 6at1A1 HIS 41 HB3 0.02 -0.07 0.13 -0.04 3.20 3.24 6at1A1 HIS 41 HD2 0.02 0.01 -0.05 -0.04 6.97 6.90 6at1A1 HIS 41 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 6at1A1 LYS 42 H 0.05 0.70 -0.29 -0.55 8.42 8.33 6at1A1 LYS 42 HA 0.06 0.11 0.75 -0.75 4.32 4.49 6at1A1 LYS 42 HB2 0.03 0.28 0.12 -0.04 1.87 2.26 6at1A1 LYS 42 HB3 0.03 -0.11 -0.06 -0.04 1.79 1.61 6at1A1 LYS 42 HG2 0.04 -0.01 0.01 -0.04 1.46 1.45 6at1A1 LYS 42 HG3 0.05 -0.04 0.05 -0.04 1.46 1.48 6at1A1 LYS 42 HD2 0.06 -0.02 -0.20 -0.04 1.69 1.49 6at1A1 LYS 42 HD3 0.03 0.02 -0.05 -0.04 1.68 1.65 6at1A1 LYS 42 HE2 0.05 -0.00 0.03 -0.04 2.99 3.03 6at1A1 LYS 42 HE3 0.06 0.08 0.06 -0.04 2.99 3.14 6at1A1 VAL 43 H 0.04 0.24 0.19 -0.55 8.24 8.16 6at1A1 VAL 43 HA 0.02 0.09 0.66 -0.75 4.13 4.15 6at1A1 VAL 43 HB 0.04 -0.01 0.22 -0.04 2.12 2.32 6at1A1 VAL 43 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 6at1A1 VAL 43 HG23 0.03 0.01 -0.19 -0.04 0.95 0.77 6at1A1 ILE 44 H -0.00 0.80 0.16 -0.55 8.25 8.65 6at1A1 ILE 44 HA -0.00 0.11 0.91 -0.75 4.18 4.44 6at1A1 ILE 44 HB -0.03 0.08 0.07 -0.04 1.89 1.96 6at1A1 ILE 44 HG12 0.01 0.00 -0.06 -0.04 1.49 1.40 6at1A1 ILE 44 HG13 0.01 -0.07 -0.46 -0.04 1.21 0.64 6at1A1 ILE 44 HG23 -0.04 -0.02 -0.17 -0.04 0.93 0.67 6at1A1 ILE 44 HD13 0.01 0.01 -0.11 -0.04 0.88 0.74 6at1A1 ALA 45 H -0.03 0.59 0.32 -0.55 8.40 8.74 6at1A1 ALA 45 HA -0.04 0.34 1.01 -0.75 4.34 4.90 6at1A1 ALA 45 HB3 -0.03 -0.02 0.10 -0.04 1.41 1.42 6at1A1 SER 46 H -0.11 0.60 0.32 -0.55 8.46 8.72 6at1A1 SER 46 HA -0.12 0.12 0.87 -0.75 4.49 4.61 6at1A1 SER 46 HB2 -0.03 0.06 -0.02 -0.04 3.95 3.92 6at1A1 SER 46 HB3 -0.05 -0.00 0.16 -0.04 3.93 4.00 6at1A1 CYS 47 H -0.33 0.78 0.13 -0.55 8.50 8.53 6at1A1 CYS 47 HA -1.40 0.03 0.79 -0.75 4.58 3.24 6at1A1 CYS 47 HB2 -0.26 0.12 0.18 -0.04 2.97 2.97 6at1A1 CYS 47 HB3 -0.50 -0.08 0.06 -0.04 2.97 2.41 6at1A1 PHE 48 H -0.15 0.57 0.07 -0.55 8.34 8.27 6at1A1 PHE 48 HA -0.05 -0.03 1.02 -0.75 4.62 4.80 6at1A1 PHE 48 HB2 -0.11 0.32 0.33 -0.04 3.15 3.64 6at1A1 PHE 48 HB3 -0.02 0.06 0.12 -0.04 3.06 3.18 6at1A1 PHE 48 HD2 -0.11 0.12 -0.09 -0.04 7.28 7.16 6at1A1 PHE 48 HE2 -0.07 0.01 -0.11 -0.04 7.38 7.17 6at1A1 PHE 48 HZ -0.02 0.03 -0.22 -0.04 7.32 7.07 6at1A1 PHE 49 H 0.19 0.61 0.25 -0.55 8.34 8.83 6at1A1 PHE 49 HA 0.17 0.05 0.59 -0.75 4.62 4.68 6at1A1 PHE 49 HB2 -0.03 0.10 0.30 -0.04 3.15 3.48 6at1A1 PHE 49 HB3 -0.14 -0.06 0.11 -0.04 3.06 2.93 6at1A1 PHE 49 HD2 0.10 0.06 0.02 -0.04 7.28 7.42 6at1A1 PHE 49 HE2 0.04 0.01 -0.06 -0.04 7.38 7.34 6at1A1 PHE 49 HZ 0.18 0.03 -0.08 -0.04 7.32 7.41 6at1A1 GLU 50 H 0.14 0.35 -0.13 -0.55 8.60 8.41 6at1A1 GLU 50 HA 0.07 0.09 0.70 -0.75 4.29 4.39 6at1A1 GLU 50 HB2 0.02 -0.07 -0.13 -0.04 2.09 1.87 6at1A1 GLU 50 HB3 0.07 -0.04 -0.22 -0.04 1.99 1.76 6at1A1 GLU 50 HG2 0.06 0.16 -0.10 -0.04 2.34 2.42 6at1A1 GLU 50 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 6at1A1 ALA 51 H 0.08 0.17 -0.01 -0.55 8.40 8.09 6at1A1 ALA 51 HA 0.18 0.13 0.58 -0.75 4.34 4.48 6at1A1 ALA 51 HB3 0.05 0.03 -0.10 -0.04 1.41 1.35 6at1A1 SER 52 H 0.02 0.29 -0.04 -0.55 8.46 8.18 6at1A1 SER 52 HA 0.04 0.11 0.48 -0.75 4.49 4.36 6at1A1 SER 52 HB2 0.13 0.15 -0.11 -0.04 3.95 4.08 6at1A1 SER 52 HB3 0.21 -0.01 0.10 -0.04 3.93 4.19 6at1A1 THR 53 H -0.01 0.21 0.03 -0.55 8.28 7.96 6at1A1 THR 53 HA -0.11 0.12 0.42 -0.75 4.39 4.07 6at1A1 THR 53 HB -0.02 -0.02 0.13 -0.04 4.32 4.36 6at1A1 THR 53 HG23 -0.04 0.04 -0.04 -0.04 1.22 1.14 6at1A1 ARG 54 H 0.01 0.08 -0.11 -0.55 8.46 7.88 6at1A1 ARG 54 HA 0.00 0.12 0.30 -0.75 4.34 4.01 6at1A1 ARG 54 HB2 0.03 -0.01 0.10 -0.04 1.90 1.98 6at1A1 ARG 54 HB3 0.06 -0.07 0.12 -0.04 1.80 1.86 6at1A1 ARG 54 HG2 0.05 0.03 -0.06 -0.04 1.67 1.64 6at1A1 ARG 54 HG3 0.04 0.03 0.02 -0.04 1.67 1.71 6at1A1 ARG 54 HD2 0.07 0.06 -0.00 -0.04 3.22 3.30 6at1A1 ARG 54 HD3 0.07 0.07 0.02 -0.04 3.22 3.34 6at1A1 THR 55 H 0.08 0.07 -0.13 -0.55 8.28 7.75 6at1A1 THR 55 HA 0.14 0.04 0.25 -0.75 4.39 4.07 6at1A1 THR 55 HB 0.25 0.00 0.09 -0.04 4.32 4.62 6at1A1 THR 55 HG23 0.61 0.03 -0.12 -0.04 1.22 1.71 6at1A1 ARG 56 H -0.18 0.51 -0.20 -0.55 8.46 8.04 6at1A1 ARG 56 HA -0.50 0.01 0.39 -0.75 4.34 3.48 6at1A1 ARG 56 HB2 -1.42 -0.06 0.12 -0.04 1.90 0.50 6at1A1 ARG 56 HB3 -0.42 0.11 0.15 -0.04 1.80 1.60 6at1A1 ARG 56 HG2 -0.38 0.02 -0.09 -0.04 1.67 1.18 6at1A1 ARG 56 HG3 -1.16 -0.02 0.02 -0.04 1.67 0.47 6at1A1 ARG 56 HD2 -0.42 0.03 -0.03 -0.04 3.22 2.76 6at1A1 ARG 56 HD3 -0.35 -0.07 -0.07 -0.04 3.22 2.69 6at1A1 LEU 57 H -0.07 0.60 -0.10 -0.55 8.37 8.26 6at1A1 LEU 57 HA -0.02 0.04 0.38 -0.75 4.35 4.00 6at1A1 LEU 57 HB2 -0.02 0.09 0.12 -0.04 1.64 1.80 6at1A1 LEU 57 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.60 6at1A1 LEU 57 HG -0.05 0.15 0.03 -0.04 1.64 1.73 6at1A1 LEU 57 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 6at1A1 LEU 57 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 6at1A1 SER 58 H 0.04 0.40 -0.09 -0.55 8.46 8.26 6at1A1 SER 58 HA -0.02 0.06 0.50 -0.75 4.49 4.28 6at1A1 SER 58 HB2 -0.01 0.01 0.02 -0.04 3.95 3.93 6at1A1 SER 58 HB3 0.01 0.00 0.13 -0.04 3.93 4.04 6at1A1 PHE 59 H 0.24 0.59 -0.02 -0.55 8.34 8.60 6at1A1 PHE 59 HA 0.01 0.02 0.30 -0.75 4.62 4.20 6at1A1 PHE 59 HB2 0.10 0.23 0.16 -0.04 3.15 3.61 6at1A1 PHE 59 HB3 0.08 0.01 -0.12 -0.04 3.06 2.99 6at1A1 PHE 59 HD2 0.13 0.05 -0.05 -0.04 7.28 7.38 6at1A1 PHE 59 HE2 0.10 -0.01 -0.06 -0.04 7.38 7.37 6at1A1 PHE 59 HZ 0.06 -0.01 -0.16 -0.04 7.32 7.17 6at1A1 GLN 60 H 0.12 0.52 -0.14 -0.55 8.47 8.42 6at1A1 GLN 60 HA -0.03 0.03 0.45 -0.75 4.36 4.06 6at1A1 GLN 60 HB2 0.02 0.13 0.13 -0.04 2.15 2.39 6at1A1 GLN 60 HB3 0.06 -0.01 -0.08 -0.04 2.02 1.95 6at1A1 GLN 60 HG2 -0.04 -0.01 -0.01 -0.04 2.40 2.30 6at1A1 GLN 60 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.32 6at1A1 GLN 60 HE21 -0.10 -0.02 -0.08 -0.04 6.97 6.73 6at1A1 GLN 60 HE22 -0.07 -0.06 -0.01 -0.04 7.69 7.51 6at1A1 THR 61 H 0.05 0.42 -0.42 -0.55 8.28 7.78 6at1A1 THR 61 HA 0.14 0.03 0.51 -0.75 4.39 4.31 6at1A1 THR 61 HB -0.01 0.05 0.24 -0.04 4.32 4.56 6at1A1 THR 61 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 6at1A1 SER 62 H 0.00 0.57 -0.01 -0.55 8.46 8.48 6at1A1 SER 62 HA -0.01 -0.02 0.26 -0.75 4.49 3.98 6at1A1 SER 62 HB2 0.07 0.18 0.10 -0.04 3.95 4.26 6at1A1 SER 62 HB3 0.02 -0.03 -0.18 -0.04 3.93 3.69 6at1A1 MET 63 H 0.01 0.50 -0.23 -0.55 8.47 8.20 6at1A1 MET 63 HA -0.01 -0.01 0.18 -0.75 4.52 3.93 6at1A1 MET 63 HB2 -0.25 0.10 0.06 -0.04 2.15 2.02 6at1A1 MET 63 HB3 -0.14 0.01 -0.09 -0.04 2.03 1.76 6at1A1 MET 63 HG2 -0.00 -0.04 -0.08 -0.04 2.63 2.46 6at1A1 MET 63 HG3 0.05 0.14 -0.02 -0.04 2.56 2.70 6at1A1 MET 63 HE3 -0.01 -0.02 -0.24 -0.04 2.10 1.79 6at1A1 HIS 64 H -0.09 0.50 -0.32 -0.55 8.41 7.95 6at1A1 HIS 64 HA 0.02 0.09 0.25 -0.75 4.63 4.23 6at1A1 HIS 64 HB2 0.01 0.17 0.29 -0.04 3.26 3.69 6at1A1 HIS 64 HB3 0.01 -0.09 0.05 -0.04 3.20 3.12 6at1A1 HIS 64 HD2 0.01 0.08 0.04 -0.04 6.97 7.05 6at1A1 HIS 64 HE1 -0.00 -0.11 -0.03 -0.04 7.75 7.57 6at1A1 ARG 65 H 0.08 0.62 -0.00 -0.55 8.46 8.61 6at1A1 ARG 65 HA 0.06 -0.01 0.30 -0.75 4.34 3.94 6at1A1 ARG 65 HB2 0.04 0.09 -0.10 -0.04 1.90 1.89 6at1A1 ARG 65 HB3 0.05 0.01 -0.08 -0.04 1.80 1.73 6at1A1 ARG 65 HG2 0.05 -0.04 -0.06 -0.04 1.67 1.59 6at1A1 ARG 65 HG3 0.06 0.03 0.04 -0.04 1.67 1.76 6at1A1 ARG 65 HD2 0.04 0.02 -0.05 -0.04 3.22 3.20 6at1A1 ARG 65 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.09 6at1A1 LEU 66 H 0.04 0.33 -0.67 -0.55 8.37 7.53 6at1A1 LEU 66 HA 0.03 0.15 0.82 -0.75 4.35 4.60 6at1A1 LEU 66 HB2 0.03 0.13 -0.06 -0.04 1.64 1.69 6at1A1 LEU 66 HB3 0.03 -0.17 0.06 -0.04 1.64 1.52 6at1A1 LEU 66 HG 0.04 0.03 -0.15 -0.04 1.64 1.52 6at1A1 LEU 66 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.80 6at1A1 LEU 66 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 6at1A1 GLY 67 H 0.05 0.68 0.10 -0.55 8.43 8.72 6at1A1 GLY 67 HA2 0.05 0.02 0.33 -0.51 4.01 3.89 6at1A1 GLY 67 HA3 0.01 -0.04 0.33 -0.51 4.01 3.81 6at1A1 ALA 68 H 0.02 0.56 0.05 -0.55 8.40 8.49 6at1A1 ALA 68 HA 0.02 0.20 0.73 -0.75 4.34 4.54 6at1A1 ALA 68 HB3 -0.02 -0.03 -0.08 -0.04 1.41 1.24 6at1A1 SER 69 H 0.03 0.51 0.24 -0.55 8.46 8.70 6at1A1 SER 69 HA 0.07 0.12 0.82 -0.75 4.49 4.74 6at1A1 SER 69 HB2 0.04 0.25 0.23 -0.04 3.95 4.43 6at1A1 SER 69 HB3 0.04 -0.05 0.05 -0.04 3.93 3.93 6at1A1 VAL 70 H 0.04 0.26 0.20 -0.55 8.24 8.19 6at1A1 VAL 70 HA -0.03 0.43 1.11 -0.75 4.13 4.90 6at1A1 VAL 70 HB 0.02 -0.06 0.05 -0.04 2.12 2.08 6at1A1 VAL 70 HG13 -0.05 -0.01 -0.04 -0.04 0.97 0.82 6at1A1 VAL 70 HG23 -0.24 0.03 -0.26 -0.04 0.95 0.43 6at1A1 VAL 71 H -0.01 0.58 0.36 -0.55 8.24 8.61 6at1A1 VAL 71 HA 0.01 0.16 0.45 -0.75 4.13 4.00 6at1A1 VAL 71 HB 0.04 -0.03 0.08 -0.04 2.12 2.17 6at1A1 VAL 71 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 6at1A1 VAL 71 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.85 6at1A1 GLY 72 H 0.01 0.30 0.18 -0.55 8.43 8.38 6at1A1 GLY 72 HA2 -0.23 -0.03 0.17 -0.51 4.01 3.42 6at1A1 GLY 72 HA3 -0.21 0.14 0.70 -0.51 4.01 4.13 6at1A1 PHE 73 H -0.75 0.41 0.35 -0.55 8.34 7.79 6at1A1 PHE 73 HA -0.02 0.17 0.79 -0.75 4.62 4.81 6at1A1 PHE 73 HB2 -0.05 -0.04 0.06 -0.04 3.15 3.08 6at1A1 PHE 73 HB3 -0.04 0.11 -0.19 -0.04 3.06 2.90 6at1A1 PHE 73 HD2 -0.13 0.09 -0.37 -0.04 7.28 6.82 6at1A1 PHE 73 HE2 -0.84 0.01 -0.25 -0.04 7.38 6.27 6at1A1 PHE 73 HZ -0.56 0.02 -0.10 -0.04 7.32 6.63 6at1A1 SER 74 H 0.22 0.31 0.12 -0.55 8.46 8.56 6at1A1 SER 74 HA 0.18 0.24 0.60 -0.75 4.49 4.76 6at1A1 SER 74 HB2 0.04 -0.02 -0.07 -0.04 3.95 3.86 6at1A1 SER 74 HB3 0.05 0.08 -0.06 -0.04 3.93 3.96 6at1A1 ASP 75 H 0.15 0.31 -0.14 -0.55 8.40 8.17 6at1A1 ASP 75 HA 0.06 0.23 0.81 -0.75 4.63 4.97 6at1A1 ASP 75 HB2 0.14 0.21 0.22 -0.04 2.71 3.23 6at1A1 ASP 75 HB3 0.06 -0.13 0.36 -0.04 2.70 2.95 6at1A1 SER 76 H 0.05 0.32 0.17 -0.55 8.46 8.46 6at1A1 SER 76 HA 0.02 0.02 0.31 -0.75 4.49 4.08 6at1A1 SER 76 HB2 0.03 0.22 0.41 -0.04 3.95 4.57 6at1A1 SER 76 HB3 0.02 0.02 0.26 -0.04 3.93 4.18 6at1A1 ALA 77 H 0.02 0.29 0.07 -0.55 8.40 8.24 6at1A1 ALA 77 HA 0.00 0.07 0.41 -0.75 4.34 4.07 6at1A1 ALA 77 HB3 0.01 0.06 -0.16 -0.04 1.41 1.28 6at1A1 ASN 78 H -0.00 0.26 0.13 -0.55 8.53 8.37 6at1A1 ASN 78 HA -0.00 0.18 0.88 -0.75 4.76 5.06 6at1A1 ASN 78 HB2 -0.01 0.01 0.02 -0.04 2.88 2.86 6at1A1 ASN 78 HB3 -0.01 -0.00 0.06 -0.04 2.79 2.80 6at1A1 ASN 78 HD21 -0.02 -0.19 -0.30 -0.04 7.03 6.48 6at1A1 ASN 78 HD22 -0.01 0.04 -0.22 -0.04 7.74 7.50 6at1A1 THR 79 H -0.04 0.21 0.11 -0.55 8.28 8.01 6at1A1 THR 79 HA -0.04 0.16 0.64 -0.75 4.39 4.40 6at1A1 THR 79 HB -0.26 0.04 0.01 -0.04 4.32 4.07 6at1A1 THR 79 HG23 -0.20 0.01 -0.10 -0.04 1.22 0.89 6at1A1 SER 80 H -0.07 0.32 0.09 -0.55 8.46 8.26 6at1A1 SER 80 HA -0.03 0.09 0.22 -0.75 4.49 4.02 6at1A1 SER 80 HB2 -0.05 -0.05 -0.13 -0.04 3.95 3.68 6at1A1 SER 80 HB3 -0.02 -0.03 0.08 -0.04 3.93 3.91 6at1A1 LEU 81 H -0.02 0.18 0.04 -0.55 8.37 8.02 6at1A1 LEU 81 HA -0.02 0.04 0.40 -0.75 4.35 4.02 6at1A1 LEU 81 HB2 -0.03 -0.00 -0.04 -0.04 1.64 1.53 6at1A1 LEU 81 HB3 -0.02 0.01 0.02 -0.04 1.64 1.61 6at1A1 LEU 81 HG -0.01 0.04 -0.02 -0.04 1.64 1.60 6at1A1 LEU 81 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 6at1A1 LEU 81 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.73 6at1A1 GLY 82 H -0.04 0.30 0.42 -0.55 8.43 8.57 6at1A1 GLY 82 HA2 -0.03 -0.02 0.46 -0.51 4.01 3.91 6at1A1 GLY 82 HA3 -0.01 0.02 0.41 -0.51 4.01 3.92 6at1A1 LYS 83 H -0.03 0.20 0.38 -0.55 8.42 8.42 6at1A1 LYS 83 HA -0.02 0.02 0.30 -0.75 4.32 3.87 6at1A1 LYS 83 HB2 -0.02 0.03 -0.06 -0.04 1.87 1.79 6at1A1 LYS 83 HB3 -0.02 0.02 -0.00 -0.04 1.79 1.74 6at1A1 LYS 83 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.38 6at1A1 LYS 83 HG3 -0.02 0.00 0.08 -0.04 1.46 1.48 6at1A1 LYS 83 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 6at1A1 LYS 83 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.57 6at1A1 LYS 83 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 6at1A1 LYS 83 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 6at1A1 LYS 84 H -0.02 0.74 0.39 -0.55 8.42 8.97 6at1A1 LYS 84 HA -0.03 0.16 0.81 -0.75 4.32 4.51 6at1A1 LYS 84 HB2 -0.02 0.03 -0.04 -0.04 1.87 1.80 6at1A1 LYS 84 HB3 -0.02 0.01 0.10 -0.04 1.79 1.84 6at1A1 LYS 84 HG2 -0.02 -0.01 0.00 -0.04 1.46 1.39 6at1A1 LYS 84 HG3 -0.02 0.01 0.11 -0.04 1.46 1.52 6at1A1 LYS 84 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 6at1A1 LYS 84 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.61 6at1A1 LYS 84 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 6at1A1 LYS 84 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 6at1A1 GLY 85 H -0.03 0.20 -0.00 -0.55 8.43 8.05 6at1A1 GLY 85 HA2 -0.03 0.04 0.31 -0.51 4.01 3.81 6at1A1 GLY 85 HA3 -0.03 0.12 0.21 -0.51 4.01 3.80 6at1A1 GLU 86 H -0.03 0.52 -0.12 -0.55 8.60 8.42 6at1A1 GLU 86 HA -0.05 -0.00 0.61 -0.75 4.29 4.09 6at1A1 GLU 86 HB2 -0.03 -0.08 0.04 -0.04 2.09 1.99 6at1A1 GLU 86 HB3 -0.03 0.03 0.01 -0.04 1.99 1.96 6at1A1 GLU 86 HG2 -0.03 0.03 -0.03 -0.04 2.34 2.27 6at1A1 GLU 86 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.24 6at1A1 THR 87 H -0.08 0.24 0.34 -0.55 8.28 8.22 6at1A1 THR 87 HA -0.10 0.16 0.66 -0.75 4.39 4.35 6at1A1 THR 87 HB -0.15 -0.05 0.11 -0.04 4.32 4.19 6at1A1 THR 87 HG23 -0.08 0.12 0.06 -0.04 1.22 1.28 6at1A1 LEU 88 H -0.16 0.22 0.02 -0.55 8.37 7.91 6at1A1 LEU 88 HA -0.16 0.09 0.32 -0.75 4.35 3.85 6at1A1 LEU 88 HB2 -0.24 0.03 0.09 -0.04 1.64 1.47 6at1A1 LEU 88 HB3 -0.21 -0.01 0.03 -0.04 1.64 1.41 6at1A1 LEU 88 HG -0.17 0.05 -0.14 -0.04 1.64 1.34 6at1A1 LEU 88 HD13 -0.38 0.01 -0.02 -0.04 0.93 0.50 6at1A1 LEU 88 HD23 -0.43 0.00 -0.01 -0.04 0.89 0.41 6at1A1 ALA 89 H -0.31 0.05 -0.33 -0.55 8.40 7.26 6at1A1 ALA 89 HA -0.75 0.13 0.32 -0.75 4.34 3.29 6at1A1 ALA 89 HB3 -1.10 0.03 0.04 -0.04 1.41 0.34 6at1A1 ASP 90 H -0.23 0.10 -0.15 -0.55 8.40 7.57 6at1A1 ASP 90 HA -0.13 0.09 0.16 -0.75 4.63 4.00 6at1A1 ASP 90 HB2 -0.10 -0.05 0.18 -0.04 2.71 2.70 6at1A1 ASP 90 HB3 -0.06 0.04 -0.03 -0.04 2.70 2.61 6at1A1 THR 91 H -0.10 0.33 -0.40 -0.55 8.28 7.57 6at1A1 THR 91 HA -0.01 0.05 0.44 -0.75 4.39 4.12 6at1A1 THR 91 HB 0.02 0.10 0.05 -0.04 4.32 4.44 6at1A1 THR 91 HG23 0.19 -0.01 -0.05 -0.04 1.22 1.31 6at1A1 ILE 92 H -0.05 0.49 -0.13 -0.55 8.25 8.01 6at1A1 ILE 92 HA 0.04 0.03 0.49 -0.75 4.18 3.98 6at1A1 ILE 92 HB 0.07 0.05 0.14 -0.04 1.89 2.11 6at1A1 ILE 92 HG12 0.00 0.26 0.03 -0.04 1.49 1.74 6at1A1 ILE 92 HG13 0.04 -0.12 -0.03 -0.04 1.21 1.06 6at1A1 ILE 92 HG23 0.06 0.07 -0.25 -0.04 0.93 0.77 6at1A1 ILE 92 HD13 0.11 -0.02 -0.13 -0.04 0.88 0.81 6at1A1 SER 93 H -0.00 0.53 0.07 -0.55 8.46 8.52 6at1A1 SER 93 HA 0.06 0.20 0.28 -0.75 4.49 4.27 6at1A1 SER 93 HB2 -0.01 0.01 0.01 -0.04 3.95 3.92 6at1A1 SER 93 HB3 0.04 -0.01 0.04 -0.04 3.93 3.96 6at1A1 VAL 94 H -0.06 0.25 -0.57 -0.55 8.24 7.32 6at1A1 VAL 94 HA -0.14 0.08 0.72 -0.75 4.13 4.03 6at1A1 VAL 94 HB -0.10 0.04 0.14 -0.04 2.12 2.16 6at1A1 VAL 94 HG13 -0.17 -0.02 -0.07 -0.04 0.97 0.67 6at1A1 VAL 94 HG23 -0.04 0.00 0.01 -0.04 0.95 0.88 6at1A1 ILE 95 H -0.11 0.49 0.05 -0.55 8.25 8.13 6at1A1 ILE 95 HA -0.48 -0.03 0.29 -0.75 4.18 3.20 6at1A1 ILE 95 HB -0.00 0.05 0.21 -0.04 1.89 2.11 6at1A1 ILE 95 HG12 0.08 -0.07 -0.00 -0.04 1.49 1.46 6at1A1 ILE 95 HG13 -0.02 0.06 0.12 -0.04 1.21 1.33 6at1A1 ILE 95 HG23 0.05 -0.03 -0.04 -0.04 0.93 0.87 6at1A1 ILE 95 HD13 0.20 -0.05 -0.07 -0.04 0.88 0.92 6at1A1 SER 96 H -0.05 0.63 -0.21 -0.55 8.46 8.28 6at1A1 SER 96 HA 0.00 0.03 0.39 -0.75 4.49 4.16 6at1A1 SER 96 HB2 -0.00 0.02 -0.08 -0.04 3.95 3.85 6at1A1 SER 96 HB3 0.02 0.14 -0.01 -0.04 3.93 4.03 6at1A1 THR 97 H -0.11 0.32 -0.39 -0.55 8.28 7.55 6at1A1 THR 97 HA 0.03 0.00 0.44 -0.75 4.39 4.10 6at1A1 THR 97 HB -0.13 0.28 0.20 -0.04 4.32 4.63 6at1A1 THR 97 HG23 -0.08 -0.05 -0.05 -0.04 1.22 1.00 6at1A1 TYR 98 H 0.02 0.38 -0.52 -0.55 8.29 7.62 6at1A1 TYR 98 HA 0.02 0.15 0.94 -0.75 4.56 4.91 6at1A1 TYR 98 HB2 0.03 0.06 0.05 -0.04 3.06 3.16 6at1A1 TYR 98 HB3 0.02 -0.09 -0.05 -0.04 2.98 2.82 6at1A1 TYR 98 HD2 0.03 0.04 -0.21 -0.04 7.15 6.97 6at1A1 TYR 98 HE2 0.03 -0.05 -0.08 -0.04 6.85 6.71 6at1A1 VAL 99 H 0.10 0.33 0.14 -0.55 8.24 8.26 6at1A1 VAL 99 HA 0.08 0.20 0.89 -0.75 4.13 4.55 6at1A1 VAL 99 HB 0.04 -0.01 0.12 -0.04 2.12 2.24 6at1A1 VAL 99 HG13 0.11 -0.04 -0.26 -0.04 0.97 0.74 6at1A1 VAL 99 HG23 0.05 0.02 -0.09 -0.04 0.95 0.89 6at1A1 ASP 100 H 0.04 0.51 0.41 -0.55 8.40 8.82 6at1A1 ASP 100 HA 0.03 0.18 0.75 -0.75 4.63 4.84 6at1A1 ASP 100 HB2 0.03 0.01 0.18 -0.04 2.71 2.89 6at1A1 ASP 100 HB3 0.03 0.04 0.13 -0.04 2.70 2.86 6at1A1 ALA 101 H 0.02 0.20 0.30 -0.55 8.40 8.37 6at1A1 ALA 101 HA 0.02 0.36 0.73 -0.75 4.34 4.69 6at1A1 ALA 101 HB3 0.01 -0.00 -0.07 -0.04 1.41 1.30 6at1A1 ILE 102 H -0.00 0.62 0.24 -0.55 8.25 8.56 6at1A1 ILE 102 HA -0.05 0.18 1.05 -0.75 4.18 4.61 6at1A1 ILE 102 HB -0.01 -0.02 0.07 -0.04 1.89 1.89 6at1A1 ILE 102 HG12 0.00 0.01 -0.14 -0.04 1.49 1.32 6at1A1 ILE 102 HG13 0.01 0.06 -0.49 -0.04 1.21 0.75 6at1A1 ILE 102 HG23 -0.02 -0.04 -0.19 -0.04 0.93 0.63 6at1A1 ILE 102 HD13 0.02 -0.00 -0.20 -0.04 0.88 0.66 6at1A1 VAL 103 H -0.15 0.64 0.31 -0.55 8.24 8.49 6at1A1 VAL 103 HA -0.23 0.14 0.96 -0.75 4.13 4.25 6at1A1 VAL 103 HB -0.33 0.02 0.15 -0.04 2.12 1.92 6at1A1 VAL 103 HG13 -1.07 -0.03 -0.17 -0.04 0.97 -0.33 6at1A1 VAL 103 HG23 -0.28 0.02 -0.11 -0.04 0.95 0.54 6at1A1 MET 104 H -0.23 0.58 0.33 -0.55 8.47 8.60 6at1A1 MET 104 HA -0.49 0.18 0.77 -0.75 4.52 4.23 6at1A1 MET 104 HB2 0.08 0.02 0.02 -0.04 2.15 2.23 6at1A1 MET 104 HB3 -0.07 0.09 -0.30 -0.04 2.03 1.71 6at1A1 MET 104 HG2 -0.05 0.11 -0.12 -0.04 2.63 2.53 6at1A1 MET 104 HG3 -0.04 -0.17 0.00 -0.04 2.56 2.31 6at1A1 MET 104 HE3 0.23 -0.00 -0.17 -0.04 2.10 2.11 6at1A1 ARG 105 H -0.52 0.46 0.32 -0.55 8.46 8.17 6at1A1 ARG 105 HA -0.09 0.21 0.97 -0.75 4.34 4.68 6at1A1 ARG 105 HB2 -0.35 -0.00 -0.06 -0.04 1.90 1.45 6at1A1 ARG 105 HB3 -0.28 0.05 0.19 -0.04 1.80 1.73 6at1A1 ARG 105 HG2 0.04 -0.12 -0.23 -0.04 1.67 1.31 6at1A1 ARG 105 HG3 -0.03 0.08 -0.06 -0.04 1.67 1.62 6at1A1 ARG 105 HD2 0.27 -0.03 -0.16 -0.04 3.22 3.26 6at1A1 ARG 105 HD3 0.10 -0.02 -0.29 -0.04 3.22 2.97 6at1A1 HIS 106 H 0.08 0.69 0.36 -0.55 8.41 9.01 6at1A1 HIS 106 HA 0.11 0.15 0.74 -0.75 4.63 4.87 6at1A1 HIS 106 HB2 0.07 0.09 -0.27 -0.04 3.26 3.11 6at1A1 HIS 106 HB3 -0.02 -0.09 0.08 -0.04 3.20 3.13 6at1A1 HIS 106 HD2 -0.84 0.06 0.00 -0.04 6.97 6.15 6at1A1 HIS 106 HE1 -0.14 0.04 -0.06 -0.04 7.75 7.55 6at1A1 PRO 107 HA 0.02 0.04 0.50 -0.51 4.44 4.49 6at1A1 PRO 107 HB2 -0.04 0.06 0.17 -0.04 2.28 2.43 6at1A1 PRO 107 HB3 -0.04 0.03 0.10 -0.04 2.02 2.07 6at1A1 PRO 107 HG2 -0.29 0.05 -0.00 -0.04 2.03 1.75 6at1A1 PRO 107 HG3 -0.15 0.12 0.04 -0.04 2.03 1.99 6at1A1 PRO 107 HD2 -0.64 0.13 0.11 -0.04 3.68 3.23 6at1A1 PRO 107 HD3 -0.09 0.11 -0.09 -0.04 3.65 3.54 6at1A1 GLN 108 H 0.36 0.17 -0.45 -0.55 8.47 8.01 6at1A1 GLN 108 HA 0.05 0.20 1.01 -0.75 4.36 4.87 6at1A1 GLN 108 HB2 0.17 -0.07 -0.03 -0.04 2.15 2.17 6at1A1 GLN 108 HB3 0.03 0.13 -0.06 -0.04 2.02 2.07 6at1A1 GLN 108 HG2 0.03 0.08 -0.00 -0.04 2.40 2.47 6at1A1 GLN 108 HG3 0.06 -0.06 -0.47 -0.04 2.39 1.88 6at1A1 GLN 108 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 6at1A1 GLN 108 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 6at1A1 GLU 109 H 0.02 0.20 0.11 -0.55 8.60 8.38 6at1A1 GLU 109 HA 0.02 0.13 0.40 -0.75 4.29 4.08 6at1A1 GLU 109 HB2 0.01 0.07 0.18 -0.04 2.09 2.30 6at1A1 GLU 109 HB3 0.01 0.05 0.11 -0.04 1.99 2.12 6at1A1 GLU 109 HG2 0.03 0.14 0.01 -0.04 2.34 2.48 6at1A1 GLU 109 HG3 0.03 -0.20 0.21 -0.04 2.34 2.34 6at1A1 GLY 110 H -0.01 0.09 0.29 -0.55 8.43 8.26 6at1A1 GLY 110 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.78 6at1A1 GLY 110 HA3 -0.03 0.23 0.36 -0.51 4.01 4.06 6at1A1 ALA 111 H -0.08 0.35 0.04 -0.55 8.40 8.16 6at1A1 ALA 111 HA -0.21 0.09 0.32 -0.75 4.34 3.78 6at1A1 ALA 111 HB3 -0.45 0.03 0.07 -0.04 1.41 1.01 6at1A1 ALA 112 H -0.06 0.04 -0.08 -0.55 8.40 7.75 6at1A1 ALA 112 HA -0.07 0.15 0.42 -0.75 4.34 4.09 6at1A1 ALA 112 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.34 6at1A1 ARG 113 H -0.05 0.01 -0.29 -0.55 8.46 7.58 6at1A1 ARG 113 HA -0.07 0.13 0.48 -0.75 4.34 4.12 6at1A1 ARG 113 HB2 -0.03 -0.11 0.05 -0.04 1.90 1.78 6at1A1 ARG 113 HB3 -0.03 0.10 0.04 -0.04 1.80 1.86 6at1A1 ARG 113 HG2 -0.02 0.01 -0.04 -0.04 1.67 1.58 6at1A1 ARG 113 HG3 -0.03 0.05 -0.08 -0.04 1.67 1.57 6at1A1 ARG 113 HD2 -0.02 0.08 0.01 -0.04 3.22 3.24 6at1A1 ARG 113 HD3 -0.02 -0.10 -0.02 -0.04 3.22 3.04 6at1A1 LEU 114 H -0.05 0.41 -0.09 -0.55 8.37 8.10 6at1A1 LEU 114 HA 0.03 0.08 0.38 -0.75 4.35 4.09 6at1A1 LEU 114 HB2 -0.01 0.02 0.08 -0.04 1.64 1.68 6at1A1 LEU 114 HB3 -0.05 0.04 0.11 -0.04 1.64 1.70 6at1A1 LEU 114 HG 0.31 0.04 -0.08 -0.04 1.64 1.86 6at1A1 LEU 114 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.85 6at1A1 LEU 114 HD23 -0.09 -0.03 -0.28 -0.04 0.89 0.45 6at1A1 ALA 115 H -0.04 0.41 -0.24 -0.55 8.40 7.99 6at1A1 ALA 115 HA 0.11 -0.02 0.22 -0.75 4.34 3.90 6at1A1 ALA 115 HB3 -0.04 0.06 0.05 -0.04 1.41 1.44 6at1A1 THR 116 H -0.14 0.35 -0.34 -0.55 8.28 7.59 6at1A1 THR 116 HA -0.34 0.09 0.44 -0.75 4.39 3.82 6at1A1 THR 116 HB -0.17 0.30 0.14 -0.04 4.32 4.54 6at1A1 THR 116 HG23 -0.04 -0.01 -0.12 -0.04 1.22 1.00 6at1A1 GLU 117 H -0.10 0.48 -0.31 -0.55 8.60 8.12 6at1A1 GLU 117 HA -0.22 0.09 0.49 -0.75 4.29 3.90 6at1A1 GLU 117 HB2 -0.61 0.02 0.01 -0.04 2.09 1.47 6at1A1 GLU 117 HB3 -0.44 -0.06 0.12 -0.04 1.99 1.58 6at1A1 GLU 117 HG2 -0.12 -0.02 0.01 -0.04 2.34 2.16 6at1A1 GLU 117 HG3 -0.09 0.22 0.15 -0.04 2.34 2.58 6at1A1 PHE 118 H -0.01 0.47 -0.26 -0.55 8.34 7.98 6at1A1 PHE 118 HA -0.02 0.16 0.77 -0.75 4.62 4.78 6at1A1 PHE 118 HB2 -0.04 0.03 0.07 -0.04 3.15 3.17 6at1A1 PHE 118 HB3 -0.03 -0.07 0.16 -0.04 3.06 3.09 6at1A1 PHE 118 HD2 -0.04 0.08 -0.08 -0.04 7.28 7.20 6at1A1 PHE 118 HE2 -0.04 -0.02 -0.05 -0.04 7.38 7.23 6at1A1 PHE 118 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.19 6at1A1 SER 119 H 0.01 0.27 -0.06 -0.55 8.46 8.14 6at1A1 SER 119 HA 0.05 0.01 0.37 -0.75 4.49 4.17 6at1A1 SER 119 HB2 0.06 0.03 -0.01 -0.04 3.95 3.99 6at1A1 SER 119 HB3 0.02 -0.15 -0.12 -0.04 3.93 3.64 6at1A1 GLY 120 H 0.01 0.01 -0.65 -0.55 8.43 7.26 6at1A1 GLY 120 HA2 -0.01 -0.01 0.22 -0.51 4.01 3.71 6at1A1 GLY 120 HA3 0.01 0.00 0.43 -0.51 4.01 3.94 6at1A1 ASN 121 H 0.00 0.10 0.19 -0.55 8.53 8.28 6at1A1 ASN 121 HA -0.03 0.19 0.78 -0.75 4.76 4.94 6at1A1 ASN 121 HB2 -0.01 -0.04 0.12 -0.04 2.88 2.91 6at1A1 ASN 121 HB3 -0.03 0.06 0.07 -0.04 2.79 2.84 6at1A1 ASN 121 HD21 -0.02 -0.05 0.00 -0.04 7.03 6.93 6at1A1 ASN 121 HD22 -0.02 0.03 0.03 -0.04 7.74 7.73 6at1A1 VAL 122 H 0.03 0.44 -0.05 -0.55 8.24 8.11 6at1A1 VAL 122 HA 0.01 0.19 0.50 -0.75 4.13 4.08 6at1A1 VAL 122 HB 0.04 0.05 0.15 -0.04 2.12 2.32 6at1A1 VAL 122 HG13 0.03 0.01 -0.42 -0.04 0.97 0.54 6at1A1 VAL 122 HG23 0.02 -0.00 0.15 -0.04 0.95 1.07 6at1A1 PRO 123 HA 0.20 0.03 0.56 -0.51 4.44 4.72 6at1A1 PRO 123 HB2 0.02 -0.12 -0.10 -0.04 2.28 2.05 6at1A1 PRO 123 HB3 -0.04 0.12 -0.23 -0.04 2.02 1.82 6at1A1 PRO 123 HG2 -0.08 0.03 0.06 -0.04 2.03 2.00 6at1A1 PRO 123 HG3 -0.14 0.16 0.05 -0.04 2.03 2.06 6at1A1 PRO 123 HD2 -0.00 0.23 0.42 -0.04 3.68 4.29 6at1A1 PRO 123 HD3 -0.04 0.24 0.40 -0.04 3.65 4.21 6at1A1 VAL 124 H 0.49 0.15 0.18 -0.55 8.24 8.51 6at1A1 VAL 124 HA 0.01 0.24 0.87 -0.75 4.13 4.50 6at1A1 VAL 124 HB -0.03 0.04 -0.07 -0.04 2.12 2.02 6at1A1 VAL 124 HG13 -0.30 0.01 -0.07 -0.04 0.97 0.57 6at1A1 VAL 124 HG23 -0.07 -0.04 -0.12 -0.04 0.95 0.68 6at1A1 LEU 125 H -0.03 0.74 0.40 -0.55 8.37 8.93 6at1A1 LEU 125 HA 0.06 0.22 0.89 -0.75 4.35 4.76 6at1A1 LEU 125 HB2 -0.03 -0.05 0.10 -0.04 1.64 1.61 6at1A1 LEU 125 HB3 0.13 -0.03 0.00 -0.04 1.64 1.70 6at1A1 LEU 125 HG 0.08 0.04 -0.11 -0.04 1.64 1.61 6at1A1 LEU 125 HD13 0.02 0.01 -0.32 -0.04 0.93 0.61 6at1A1 LEU 125 HD23 0.16 0.00 -0.12 -0.04 0.89 0.89 6at1A1 ASN 126 H 0.07 0.67 0.28 -0.55 8.53 9.01 6at1A1 ASN 126 HA 0.01 0.10 0.70 -0.75 4.76 4.82 6at1A1 ASN 126 HB2 0.04 0.02 0.22 -0.04 2.88 3.12 6at1A1 ASN 126 HB3 0.09 0.00 0.23 -0.04 2.79 3.07 6at1A1 ASN 126 HD21 0.05 -0.16 0.07 -0.04 7.03 6.95 6at1A1 ASN 126 HD22 0.06 0.46 0.14 -0.04 7.74 8.35 6at1A1 ALA 127 H -0.04 0.70 0.36 -0.55 8.40 8.87 6at1A1 ALA 127 HA 0.42 0.10 0.72 -0.75 4.34 4.83 6at1A1 ALA 127 HB3 -0.06 0.00 -0.14 -0.04 1.41 1.18 6at1A1 GLY 128 H 0.05 0.08 0.02 -0.55 8.43 8.03 6at1A1 GLY 128 HA2 -0.01 0.22 0.47 -0.51 4.01 4.18 6at1A1 GLY 128 HA3 -0.19 0.12 0.71 -0.51 4.01 4.14 6at1A1 ASP 129 H 0.04 0.44 0.16 -0.55 8.40 8.49 6at1A1 ASP 129 HA 0.04 0.48 1.31 -0.75 4.63 5.72 6at1A1 ASP 129 HB2 0.01 0.10 0.25 -0.04 2.71 3.04 6at1A1 ASP 129 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 6at1A1 GLY 130 H 0.04 0.45 0.05 -0.55 8.43 8.43 6at1A1 GLY 130 HA2 0.02 0.15 0.17 -0.51 4.01 3.84 6at1A1 GLY 130 HA3 0.03 -0.07 0.21 -0.51 4.01 3.67 6at1A1 SER 131 H 0.03 0.12 0.19 -0.55 8.46 8.26 6at1A1 SER 131 HA 0.04 0.13 0.59 -0.75 4.49 4.49 6at1A1 SER 131 HB2 0.09 0.08 0.20 -0.04 3.95 4.28 6at1A1 SER 131 HB3 0.04 0.00 0.09 -0.04 3.93 4.01 6at1A1 ASN 132 H 0.05 0.44 -0.11 -0.55 8.53 8.36 6at1A1 ASN 132 HA 0.08 0.21 0.90 -0.75 4.76 5.20 6at1A1 ASN 132 HB2 0.03 -0.05 0.18 -0.04 2.88 3.01 6at1A1 ASN 132 HB3 0.04 0.05 0.38 -0.04 2.79 3.22 6at1A1 ASN 132 HD21 0.02 0.04 0.02 -0.04 7.03 7.07 6at1A1 ASN 132 HD22 0.02 -0.18 0.14 -0.04 7.74 7.68 6at1A1 GLN 133 H 0.06 0.11 0.21 -0.55 8.47 8.31 6at1A1 GLN 133 HA 0.11 0.26 0.94 -0.75 4.36 4.91 6at1A1 GLN 133 HB2 0.07 0.03 0.14 -0.04 2.15 2.35 6at1A1 GLN 133 HB3 0.09 -0.03 0.12 -0.04 2.02 2.16 6at1A1 GLN 133 HG2 0.06 -0.05 -0.13 -0.04 2.40 2.24 6at1A1 GLN 133 HG3 0.05 -0.01 0.08 -0.04 2.39 2.47 6at1A1 GLN 133 HE21 0.09 0.08 -0.04 -0.04 6.97 7.07 6at1A1 GLN 133 HE22 0.07 -0.04 -0.14 -0.04 7.69 7.53 6at1A1 HIS 134 H 0.15 0.15 0.02 -0.55 8.41 8.19 6at1A1 HIS 134 HA 0.08 0.17 0.32 -0.75 4.63 4.45 6at1A1 HIS 134 HB2 0.07 0.04 -0.29 -0.04 3.26 3.05 6at1A1 HIS 134 HB3 0.08 -0.05 0.08 -0.04 3.20 3.26 6at1A1 HIS 134 HD2 0.09 -0.04 -0.02 -0.04 6.97 6.95 6at1A1 HIS 134 HE1 0.17 0.03 0.01 -0.04 7.75 7.93 6at1A1 PRO 135 HA 0.04 0.01 0.20 -0.51 4.44 4.19 6at1A1 PRO 135 HB2 0.07 0.14 -0.13 -0.04 2.28 2.32 6at1A1 PRO 135 HB3 0.06 0.08 -0.21 -0.04 2.02 1.91 6at1A1 PRO 135 HG2 0.08 0.11 -0.49 -0.04 2.03 1.69 6at1A1 PRO 135 HG3 0.08 -0.15 -0.27 -0.04 2.03 1.64 6at1A1 PRO 135 HD2 0.15 0.40 0.04 -0.04 3.68 4.23 6at1A1 PRO 135 HD3 0.14 0.07 -0.12 -0.04 3.65 3.70 6at1A1 THR 136 H 0.07 0.28 -0.15 -0.55 8.28 7.93 6at1A1 THR 136 HA -0.04 0.08 0.37 -0.75 4.39 4.05 6at1A1 THR 136 HB -0.19 0.04 -0.04 -0.04 4.32 4.08 6at1A1 THR 136 HG23 0.13 0.02 -0.03 -0.04 1.22 1.29 6at1A1 GLN 137 H -0.35 0.26 -0.35 -0.55 8.47 7.48 6at1A1 GLN 137 HA -0.13 0.12 0.43 -0.75 4.36 4.03 6at1A1 GLN 137 HB2 -0.76 0.00 0.03 -0.04 2.15 1.38 6at1A1 GLN 137 HB3 -0.37 0.10 0.08 -0.04 2.02 1.79 6at1A1 GLN 137 HG2 0.07 -0.08 -0.07 -0.04 2.40 2.28 6at1A1 GLN 137 HG3 0.06 0.00 -0.36 -0.04 2.39 2.05 6at1A1 GLN 137 HE21 0.11 0.10 -0.03 -0.04 6.97 7.11 6at1A1 GLN 137 HE22 0.19 -0.04 -0.11 -0.04 7.69 7.69 6at1A1 THR 138 H -0.05 0.27 -0.09 -0.55 8.28 7.86 6at1A1 THR 138 HA 0.02 0.03 0.41 -0.75 4.39 4.11 6at1A1 THR 138 HB 0.03 0.12 0.07 -0.04 4.32 4.50 6at1A1 THR 138 HG23 0.03 0.01 -0.16 -0.04 1.22 1.05 6at1A1 LEU 139 H 0.01 0.58 -0.19 -0.55 8.37 8.22 6at1A1 LEU 139 HA 0.06 0.03 0.31 -0.75 4.35 4.00 6at1A1 LEU 139 HB2 -0.01 0.04 0.07 -0.04 1.64 1.71 6at1A1 LEU 139 HB3 0.01 0.03 -0.04 -0.04 1.64 1.61 6at1A1 LEU 139 HG 0.04 0.03 -0.05 -0.04 1.64 1.62 6at1A1 LEU 139 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.71 6at1A1 LEU 139 HD23 0.06 0.00 -0.06 -0.04 0.89 0.85 6at1A1 LEU 140 H 0.01 0.48 -0.12 -0.55 8.37 8.19 6at1A1 LEU 140 HA 0.15 0.05 0.19 -0.75 4.35 3.99 6at1A1 LEU 140 HB2 0.08 -0.00 -0.25 -0.04 1.64 1.43 6at1A1 LEU 140 HB3 -0.01 0.04 0.10 -0.04 1.64 1.73 6at1A1 LEU 140 HG 0.05 0.18 0.01 -0.04 1.64 1.84 6at1A1 LEU 140 HD13 0.10 0.01 -0.27 -0.04 0.93 0.73 6at1A1 LEU 140 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 6at1A1 ASP 141 H 0.09 0.33 -0.64 -0.55 8.40 7.64 6at1A1 ASP 141 HA 0.18 0.02 0.30 -0.75 4.63 4.37 6at1A1 ASP 141 HB2 0.06 0.13 0.06 -0.04 2.71 2.93 6at1A1 ASP 141 HB3 0.12 -0.07 -0.07 -0.04 2.70 2.63 6at1A1 LEU 142 H 0.09 0.57 -0.04 -0.55 8.37 8.46 6at1A1 LEU 142 HA 0.03 0.00 0.36 -0.75 4.35 3.98 6at1A1 LEU 142 HB2 0.10 0.11 0.16 -0.04 1.64 1.97 6at1A1 LEU 142 HB3 0.05 -0.02 -0.03 -0.04 1.64 1.59 6at1A1 LEU 142 HG 0.06 0.05 -0.03 -0.04 1.64 1.68 6at1A1 LEU 142 HD13 0.12 -0.02 -0.12 -0.04 0.93 0.86 6at1A1 LEU 142 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 6at1A1 PHE 143 H 0.25 0.60 -0.12 -0.55 8.34 8.51 6at1A1 PHE 143 HA 0.03 0.01 0.21 -0.75 4.62 4.11 6at1A1 PHE 143 HB2 0.06 0.01 0.03 -0.04 3.15 3.21 6at1A1 PHE 143 HB3 0.09 0.11 0.06 -0.04 3.06 3.28 6at1A1 PHE 143 HD2 0.10 -0.02 -0.01 -0.04 7.28 7.30 6at1A1 PHE 143 HE2 0.11 0.03 -0.04 -0.04 7.38 7.44 6at1A1 PHE 143 HZ -0.02 0.06 -0.13 -0.04 7.32 7.19 6at1A1 THR 144 H 0.17 0.40 -0.31 -0.55 8.28 8.00 6at1A1 THR 144 HA 0.00 0.02 0.35 -0.75 4.39 4.01 6at1A1 THR 144 HB 0.18 0.09 0.12 -0.04 4.32 4.67 6at1A1 THR 144 HG23 0.37 -0.03 -0.09 -0.04 1.22 1.43 6at1A1 ILE 145 H 0.04 0.44 -0.23 -0.55 8.25 7.95 6at1A1 ILE 145 HA -0.04 0.01 0.38 -0.75 4.18 3.78 6at1A1 ILE 145 HB -0.03 0.04 0.19 -0.04 1.89 2.05 6at1A1 ILE 145 HG12 0.05 -0.08 -0.04 -0.04 1.49 1.38 6at1A1 ILE 145 HG13 0.07 0.16 0.05 -0.04 1.21 1.45 6at1A1 ILE 145 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.75 6at1A1 ILE 145 HD13 0.01 -0.05 -0.15 -0.04 0.88 0.65 6at1A1 GLN 146 H -0.06 0.67 0.01 -0.55 8.47 8.55 6at1A1 GLN 146 HA -0.10 0.03 0.24 -0.75 4.36 3.77 6at1A1 GLN 146 HB2 -0.05 -0.05 -0.10 -0.04 2.15 1.92 6at1A1 GLN 146 HB3 -0.06 0.09 0.01 -0.04 2.02 2.02 6at1A1 GLN 146 HG2 -0.06 0.06 -0.39 -0.04 2.40 1.98 6at1A1 GLN 146 HG3 -0.06 -0.08 -0.26 -0.04 2.39 1.94 6at1A1 GLN 146 HE21 0.13 -0.03 -0.18 -0.04 6.97 6.85 6at1A1 GLN 146 HE22 0.08 0.06 -0.16 -0.04 7.69 7.63 6at1A1 GLN 147 H -0.26 0.80 -0.06 -0.55 8.47 8.41 6at1A1 GLN 147 HA -0.19 -0.01 0.40 -0.75 4.36 3.81 6at1A1 GLN 147 HB2 -0.73 -0.03 0.07 -0.04 2.15 1.43 6at1A1 GLN 147 HB3 -0.30 0.03 0.11 -0.04 2.02 1.81 6at1A1 GLN 147 HG2 -0.09 0.03 -0.11 -0.04 2.40 2.19 6at1A1 GLN 147 HG3 -0.20 -0.03 0.02 -0.04 2.39 2.14 6at1A1 GLN 147 HE21 0.19 -0.05 -0.07 -0.04 6.97 6.99 6at1A1 GLN 147 HE22 0.29 0.04 -0.08 -0.04 7.69 7.89 6at1A1 THR 148 H -0.18 0.54 -0.20 -0.55 8.28 7.89 6at1A1 THR 148 HA -0.29 0.10 0.79 -0.75 4.39 4.24 6at1A1 THR 148 HB -0.44 0.01 0.05 -0.04 4.32 3.90 6at1A1 THR 148 HG23 -0.93 -0.03 -0.01 -0.04 1.22 0.20 6at1A1 GLU 149 H -0.14 0.58 0.12 -0.55 8.60 8.61 6at1A1 GLU 149 HA -0.12 0.15 0.68 -0.75 4.29 4.24 6at1A1 GLU 149 HB2 -0.10 0.09 -0.01 -0.04 2.09 2.03 6at1A1 GLU 149 HB3 -0.10 -0.08 0.06 -0.04 1.99 1.82 6at1A1 GLU 149 HG2 -0.11 0.14 0.09 -0.04 2.34 2.43 6at1A1 GLU 149 HG3 -0.08 -0.16 -0.06 -0.04 2.34 2.00 6at1A1 GLY 150 H -0.11 0.57 0.03 -0.55 8.43 8.37 6at1A1 GLY 150 HA2 -0.08 0.04 0.30 -0.51 4.01 3.76 6at1A1 GLY 150 HA3 -0.07 0.03 0.29 -0.51 4.01 3.75 6at1A1 ARG 151 H -0.10 0.27 -0.31 -0.55 8.46 7.77 6at1A1 ARG 151 HA -0.08 0.06 0.56 -0.75 4.34 4.12 6at1A1 ARG 151 HB2 -0.07 -0.26 0.10 -0.04 1.90 1.63 6at1A1 ARG 151 HB3 -0.05 0.15 -0.09 -0.04 1.80 1.76 6at1A1 ARG 151 HG2 -0.08 0.23 -0.29 -0.04 1.67 1.48 6at1A1 ARG 151 HG3 -0.09 -0.05 -0.35 -0.04 1.67 1.14 6at1A1 ARG 151 HD2 -0.06 0.12 -0.05 -0.04 3.22 3.19 6at1A1 ARG 151 HD3 -0.05 -0.04 -0.08 -0.04 3.22 3.00 6at1A1 LEU 152 H -0.17 0.13 0.11 -0.55 8.37 7.89 6at1A1 LEU 152 HA -0.24 0.16 0.64 -0.75 4.35 4.16 6at1A1 LEU 152 HB2 -0.95 0.01 -0.01 -0.04 1.64 0.65 6at1A1 LEU 152 HB3 -1.09 0.01 0.12 -0.04 1.64 0.64 6at1A1 LEU 152 HG -0.27 -0.01 -0.24 -0.04 1.64 1.07 6at1A1 LEU 152 HD13 -0.54 -0.00 -0.10 -0.04 0.93 0.24 6at1A1 LEU 152 HD23 -0.18 0.04 -0.09 -0.04 0.89 0.62 6at1A1 ASP 153 H -0.10 0.23 0.03 -0.55 8.40 8.01 6at1A1 ASP 153 HA 0.04 0.16 0.77 -0.75 4.63 4.84 6at1A1 ASP 153 HB2 0.01 -0.02 0.05 -0.04 2.71 2.71 6at1A1 ASP 153 HB3 0.05 0.24 0.14 -0.04 2.70 3.08 6at1A1 ASN 154 H -0.02 0.34 0.08 -0.55 8.53 8.39 6at1A1 ASN 154 HA -0.05 0.22 0.06 -0.75 4.76 4.24 6at1A1 ASN 154 HB2 -0.05 0.09 -0.23 -0.04 2.88 2.65 6at1A1 ASN 154 HB3 -0.06 -0.00 0.18 -0.04 2.79 2.87 6at1A1 ASN 154 HD21 0.01 -0.07 -0.11 -0.04 7.03 6.82 6at1A1 ASN 154 HD22 0.00 -0.08 -0.18 -0.04 7.74 7.44 6at1A1 LEU 155 H -0.10 -0.00 -0.39 -0.55 8.37 7.33 6at1A1 LEU 155 HA -0.14 0.24 0.79 -0.75 4.35 4.49 6at1A1 LEU 155 HB2 -0.11 -0.06 -0.18 -0.04 1.64 1.25 6at1A1 LEU 155 HB3 -0.08 -0.06 -0.13 -0.04 1.64 1.33 6at1A1 LEU 155 HG -0.10 0.12 -0.43 -0.04 1.64 1.20 6at1A1 LEU 155 HD13 -0.10 0.04 -0.21 -0.04 0.93 0.62 6at1A1 LEU 155 HD23 -0.09 0.02 -0.10 -0.04 0.89 0.69 6at1A1 HIS 156 H -0.01 0.20 0.11 -0.55 8.41 8.17 6at1A1 HIS 156 HA -0.26 0.24 0.88 -0.75 4.63 4.73 6at1A1 HIS 156 HB2 0.02 -0.01 0.32 -0.04 3.26 3.55 6at1A1 HIS 156 HB3 0.19 -0.07 -0.05 -0.04 3.20 3.22 6at1A1 HIS 156 HD2 -0.13 0.09 -0.41 -0.04 6.97 6.47 6at1A1 HIS 156 HE1 0.02 -0.04 -0.01 -0.04 7.75 7.67 6at1A1 VAL 157 H -0.29 0.74 0.27 -0.55 8.24 8.42 6at1A1 VAL 157 HA 0.07 0.12 0.97 -0.75 4.13 4.53 6at1A1 VAL 157 HB 0.02 0.03 0.05 -0.04 2.12 2.17 6at1A1 VAL 157 HG13 0.15 -0.02 -0.21 -0.04 0.97 0.84 6at1A1 VAL 157 HG23 -0.03 -0.01 -0.28 -0.04 0.95 0.59 6at1A1 ALA 158 H 0.15 0.68 0.42 -0.55 8.40 9.09 6at1A1 ALA 158 HA 0.21 0.15 1.01 -0.75 4.34 4.96 6at1A1 ALA 158 HB3 0.15 -0.02 0.05 -0.04 1.41 1.55 6at1A1 MET 159 H 0.24 0.76 0.37 -0.55 8.47 9.28 6at1A1 MET 159 HA 0.25 0.14 0.76 -0.75 4.52 4.92 6at1A1 MET 159 HB2 0.31 0.05 0.01 -0.04 2.15 2.48 6at1A1 MET 159 HB3 0.45 -0.06 0.19 -0.04 2.03 2.57 6at1A1 MET 159 HG2 0.18 -0.02 -0.07 -0.04 2.63 2.68 6at1A1 MET 159 HG3 0.21 -0.00 -0.04 -0.04 2.56 2.69 6at1A1 MET 159 HE3 0.15 0.02 -0.10 -0.04 2.10 2.12 6at1A1 VAL 160 H 0.17 0.80 0.36 -0.55 8.24 9.02 6at1A1 VAL 160 HA 0.19 0.31 1.09 -0.75 4.13 4.97 6at1A1 VAL 160 HB 0.11 -0.02 0.05 -0.04 2.12 2.22 6at1A1 VAL 160 HG13 0.21 -0.00 0.03 -0.04 0.97 1.17 6at1A1 VAL 160 HG23 0.13 0.00 -0.31 -0.04 0.95 0.73 6at1A1 GLY 161 H 0.13 0.49 0.37 -0.55 8.43 8.88 6at1A1 GLY 161 HA2 0.00 0.02 0.39 -0.51 4.01 3.91 6at1A1 GLY 161 HA3 0.03 0.12 0.93 -0.51 4.01 4.57 6at1A1 ASP 162 H 0.02 0.15 -0.07 -0.55 8.40 7.96 6at1A1 ASP 162 HA 0.01 0.17 0.63 -0.75 4.63 4.69 6at1A1 ASP 162 HB2 0.06 -0.03 0.12 -0.04 2.71 2.82 6at1A1 ASP 162 HB3 0.05 0.02 0.14 -0.04 2.70 2.87 6at1A1 LEU 163 H -0.01 0.58 0.13 -0.55 8.37 8.52 6at1A1 LEU 163 HA 0.01 -0.03 0.03 -0.75 4.35 3.61 6at1A1 LEU 163 HB2 -0.08 0.07 -0.11 -0.04 1.64 1.49 6at1A1 LEU 163 HB3 -0.12 -0.04 -0.11 -0.04 1.64 1.33 6at1A1 LEU 163 HG 0.05 0.15 -0.18 -0.04 1.64 1.62 6at1A1 LEU 163 HD13 0.07 0.01 -0.15 -0.04 0.93 0.82 6at1A1 LEU 163 HD23 0.10 -0.03 -0.51 -0.04 0.89 0.41 6at1A1 LYS 164 H -0.10 0.15 -0.30 -0.55 8.42 7.62 6at1A1 LYS 164 HA -0.09 0.15 0.31 -0.75 4.32 3.93 6at1A1 LYS 164 HB2 -0.25 -0.05 -0.23 -0.04 1.87 1.30 6at1A1 LYS 164 HB3 -0.65 -0.10 0.03 -0.04 1.79 1.03 6at1A1 LYS 164 HG2 -0.56 -0.05 -0.05 -0.04 1.46 0.76 6at1A1 LYS 164 HG3 -0.25 0.04 -0.02 -0.04 1.46 1.18 6at1A1 LYS 164 HD2 -0.24 0.02 -0.00 -0.04 1.69 1.43 6at1A1 LYS 164 HD3 -0.69 -0.02 0.06 -0.04 1.68 0.98 6at1A1 LYS 164 HE2 -0.32 -0.05 -0.01 -0.04 2.99 2.57 6at1A1 LYS 164 HE3 -0.15 -0.05 -0.01 -0.04 2.99 2.75 6at1A1 TYR 165 H 0.00 0.02 -0.20 -0.55 8.29 7.57 6at1A1 TYR 165 HA 0.02 0.29 0.85 -0.75 4.56 4.96 6at1A1 TYR 165 HB2 -0.01 -0.05 0.05 -0.04 3.06 3.01 6at1A1 TYR 165 HB3 -0.01 -0.02 0.10 -0.04 2.98 3.01 6at1A1 TYR 165 HD2 0.03 0.00 -0.02 -0.04 7.15 7.12 6at1A1 TYR 165 HE2 0.02 0.04 0.00 -0.04 6.85 6.86 6at1A1 GLY 166 H -0.03 0.50 -0.08 -0.55 8.43 8.27 6at1A1 GLY 166 HA2 -0.02 -0.01 0.52 -0.51 4.01 4.00 6at1A1 GLY 166 HA3 -0.04 0.01 0.32 -0.51 4.01 3.79 6at1A1 ARG 167 H -0.05 0.28 0.27 -0.55 8.46 8.41 6at1A1 ARG 167 HA -0.10 0.20 0.37 -0.75 4.34 4.06 6at1A1 ARG 167 HB2 0.02 0.11 0.16 -0.04 1.90 2.15 6at1A1 ARG 167 HB3 0.07 -0.13 0.12 -0.04 1.80 1.82 6at1A1 ARG 167 HG2 0.13 -0.12 -0.29 -0.04 1.67 1.36 6at1A1 ARG 167 HG3 0.07 0.08 -0.33 -0.04 1.67 1.45 6at1A1 ARG 167 HD2 0.03 0.01 -0.01 -0.04 3.22 3.22 6at1A1 ARG 167 HD3 0.09 -0.05 -0.09 -0.04 3.22 3.13 6at1A1 THR 168 H 0.05 0.08 -0.26 -0.55 8.28 7.61 6at1A1 THR 168 HA 0.09 0.03 0.15 -0.75 4.39 3.91 6at1A1 THR 168 HB 0.26 0.07 -0.10 -0.04 4.32 4.51 6at1A1 THR 168 HG23 0.18 0.01 -0.02 -0.04 1.22 1.35 6at1A1 VAL 169 H 0.04 0.18 -0.21 -0.55 8.24 7.69 6at1A1 VAL 169 HA -0.02 0.04 0.37 -0.75 4.13 3.76 6at1A1 VAL 169 HB 0.07 0.02 -0.04 -0.04 2.12 2.13 6at1A1 VAL 169 HG13 0.19 -0.03 -0.13 -0.04 0.97 0.96 6at1A1 VAL 169 HG23 0.04 0.08 -0.10 -0.04 0.95 0.92 6at1A1 HIS 170 H 0.02 0.34 -0.38 -0.55 8.41 7.85 6at1A1 HIS 170 HA -0.14 0.06 0.40 -0.75 4.63 4.20 6at1A1 HIS 170 HB2 0.02 0.19 0.15 -0.04 3.26 3.59 6at1A1 HIS 170 HB3 -0.02 -0.07 -0.02 -0.04 3.20 3.05 6at1A1 HIS 170 HD2 -0.12 -0.14 -0.15 -0.04 6.97 6.51 6at1A1 HIS 170 HE1 0.05 0.09 0.02 -0.04 7.75 7.87 6at1A1 SER 171 H 0.09 0.38 -0.03 -0.55 8.46 8.37 6at1A1 SER 171 HA 0.05 0.02 0.51 -0.75 4.49 4.31 6at1A1 SER 171 HB2 0.05 0.08 0.12 -0.04 3.95 4.16 6at1A1 SER 171 HB3 0.05 -0.08 0.01 -0.04 3.93 3.87 6at1A1 LEU 172 H -0.04 0.73 -0.05 -0.55 8.37 8.47 6at1A1 LEU 172 HA -0.03 -0.01 0.19 -0.75 4.35 3.74 6at1A1 LEU 172 HB2 -0.25 0.06 0.04 -0.04 1.64 1.45 6at1A1 LEU 172 HB3 -0.20 0.04 -0.03 -0.04 1.64 1.41 6at1A1 LEU 172 HG -0.10 0.02 -0.13 -0.04 1.64 1.39 6at1A1 LEU 172 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.70 6at1A1 LEU 172 HD23 -0.73 0.00 -0.14 -0.04 0.89 -0.02 6at1A1 THR 173 H -0.08 0.37 -0.34 -0.55 8.28 7.68 6at1A1 THR 173 HA -0.25 0.03 0.43 -0.75 4.39 3.83 6at1A1 THR 173 HB -0.17 0.18 0.09 -0.04 4.32 4.38 6at1A1 THR 173 HG23 -0.41 -0.02 -0.10 -0.04 1.22 0.65 6at1A1 GLN 174 H -0.03 0.35 -0.18 -0.55 8.47 8.05 6at1A1 GLN 174 HA -0.02 0.05 0.35 -0.75 4.36 3.99 6at1A1 GLN 174 HB2 0.02 0.07 0.23 -0.04 2.15 2.42 6at1A1 GLN 174 HB3 0.03 -0.02 -0.04 -0.04 2.02 1.95 6at1A1 GLN 174 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 6at1A1 GLN 174 HG3 -0.01 0.13 0.04 -0.04 2.39 2.51 6at1A1 GLN 174 HE21 0.08 -0.13 -0.01 -0.04 6.97 6.86 6at1A1 GLN 174 HE22 0.08 0.08 -0.10 -0.04 7.69 7.71 6at1A1 ALA 175 H 0.04 0.46 -0.11 -0.55 8.40 8.25 6at1A1 ALA 175 HA 0.10 0.05 0.22 -0.75 4.34 3.95 6at1A1 ALA 175 HB3 0.11 -0.01 -0.02 -0.04 1.41 1.44 6at1A1 LEU 176 H 0.13 0.64 -0.07 -0.55 8.37 8.52 6at1A1 LEU 176 HA 0.34 0.07 0.50 -0.75 4.35 4.50 6at1A1 LEU 176 HB2 0.31 0.07 0.07 -0.04 1.64 2.04 6at1A1 LEU 176 HB3 0.33 -0.03 -0.01 -0.04 1.64 1.89 6at1A1 LEU 176 HG 0.09 -0.00 -0.01 -0.04 1.64 1.68 6at1A1 LEU 176 HD13 0.19 -0.03 -0.14 -0.04 0.93 0.92 6at1A1 LEU 176 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.82 6at1A1 ALA 177 H 0.14 0.49 -0.34 -0.55 8.40 8.15 6at1A1 ALA 177 HA 0.24 0.12 0.62 -0.75 4.34 4.57 6at1A1 ALA 177 HB3 0.09 -0.01 0.08 -0.04 1.41 1.52 6at1A1 LYS 178 H 0.12 0.29 -0.57 -0.55 8.42 7.70 6at1A1 LYS 178 HA -0.06 0.06 0.67 -0.75 4.32 4.24 6at1A1 LYS 178 HB2 -0.11 0.23 0.10 -0.04 1.87 2.05 6at1A1 LYS 178 HB3 -0.23 -0.21 0.18 -0.04 1.79 1.49 6at1A1 LYS 178 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.37 6at1A1 LYS 178 HG3 0.01 0.24 -0.02 -0.04 1.46 1.65 6at1A1 LYS 178 HD2 0.00 -0.06 -0.07 -0.04 1.69 1.52 6at1A1 LYS 178 HD3 -0.03 -0.12 0.04 -0.04 1.68 1.53 6at1A1 LYS 178 HE2 0.02 -0.08 -0.22 -0.04 2.99 2.67 6at1A1 LYS 178 HE3 0.03 0.06 -0.12 -0.04 2.99 2.91 6at1A1 PHE 179 H 0.21 0.45 -0.21 -0.55 8.34 8.24 6at1A1 PHE 179 HA 0.03 0.08 0.80 -0.75 4.62 4.78 6at1A1 PHE 179 HB2 0.03 0.20 0.17 -0.04 3.15 3.51 6at1A1 PHE 179 HB3 0.01 -0.13 0.04 -0.04 3.06 2.95 6at1A1 PHE 179 HD2 0.03 0.02 -0.00 -0.04 7.28 7.29 6at1A1 PHE 179 HE2 0.03 -0.03 -0.07 -0.04 7.38 7.27 6at1A1 PHE 179 HZ 0.04 -0.06 -0.06 -0.04 7.32 7.19 6at1A1 ASP 180 H 0.16 0.11 0.17 -0.55 8.40 8.30 6at1A1 ASP 180 HA 0.06 0.22 0.65 -0.75 4.63 4.80 6at1A1 ASP 180 HB2 0.05 -0.02 0.07 -0.04 2.71 2.77 6at1A1 ASP 180 HB3 0.03 0.04 0.08 -0.04 2.70 2.81 6at1A1 GLY 181 H 0.03 0.26 0.26 -0.55 8.43 8.43 6at1A1 GLY 181 HA2 -0.00 0.09 0.37 -0.51 4.01 3.95 6at1A1 GLY 181 HA3 -0.00 0.07 0.49 -0.51 4.01 4.06 6at1A1 ASN 182 H -0.02 0.15 -0.07 -0.55 8.53 8.05 6at1A1 ASN 182 HA -0.19 0.18 0.53 -0.75 4.76 4.52 6at1A1 ASN 182 HB2 -0.10 0.08 0.04 -0.04 2.88 2.86 6at1A1 ASN 182 HB3 -0.66 -0.00 -0.08 -0.04 2.79 2.00 6at1A1 ASN 182 HD21 0.03 0.42 0.05 -0.04 7.03 7.48 6at1A1 ASN 182 HD22 0.14 0.38 0.06 -0.04 7.74 8.28 6at1A1 ARG 183 H -0.42 0.68 0.40 -0.55 8.46 8.57 6at1A1 ARG 183 HA -0.29 0.39 0.86 -0.75 4.34 4.55 6at1A1 ARG 183 HB2 -0.19 0.01 -0.01 -0.04 1.90 1.67 6at1A1 ARG 183 HB3 -0.18 0.05 0.09 -0.04 1.80 1.72 6at1A1 ARG 183 HG2 -0.58 -0.03 -0.11 -0.04 1.67 0.91 6at1A1 ARG 183 HG3 -0.99 -0.08 -0.42 -0.04 1.67 0.13 6at1A1 ARG 183 HD2 -0.31 -0.04 -0.24 -0.04 3.22 2.59 6at1A1 ARG 183 HD3 -0.23 0.14 -0.22 -0.04 3.22 2.86 6at1A1 PHE 184 H -0.19 0.57 0.37 -0.55 8.34 8.54 6at1A1 PHE 184 HA -0.45 0.36 1.15 -0.75 4.62 4.92 6at1A1 PHE 184 HB2 -0.44 -0.04 0.07 -0.04 3.15 2.69 6at1A1 PHE 184 HB3 -0.85 -0.03 -0.03 -0.04 3.06 2.11 6at1A1 PHE 184 HD2 -0.04 0.05 -0.14 -0.04 7.28 7.11 6at1A1 PHE 184 HE2 0.02 0.01 -0.17 -0.04 7.38 7.19 6at1A1 PHE 184 HZ 0.03 0.01 -0.27 -0.04 7.32 7.06 6at1A1 TYR 185 H -0.19 0.60 0.42 -0.55 8.29 8.57 6at1A1 TYR 185 HA 0.01 0.30 0.99 -0.75 4.56 5.10 6at1A1 TYR 185 HB2 -0.08 -0.13 0.08 -0.04 3.06 2.89 6at1A1 TYR 185 HB3 -0.21 -0.04 -0.10 -0.04 2.98 2.60 6at1A1 TYR 185 HD2 -0.00 -0.00 -0.23 -0.04 7.15 6.87 6at1A1 TYR 185 HE2 -0.12 0.03 -0.25 -0.04 6.85 6.47 6at1A1 PHE 186 H 0.43 0.66 0.31 -0.55 8.34 9.18 6at1A1 PHE 186 HA 0.17 0.27 1.03 -0.75 4.62 5.34 6at1A1 PHE 186 HB2 0.21 -0.03 0.18 -0.04 3.15 3.47 6at1A1 PHE 186 HB3 0.10 -0.06 0.03 -0.04 3.06 3.09 6at1A1 PHE 186 HD2 0.20 0.03 -0.13 -0.04 7.28 7.34 6at1A1 PHE 186 HE2 -0.23 0.02 -0.13 -0.04 7.38 7.01 6at1A1 PHE 186 HZ -0.38 0.04 -0.14 -0.04 7.32 6.80 6at1A1 ILE 187 H 0.29 0.67 0.22 -0.55 8.25 8.89 6at1A1 ILE 187 HA 0.27 0.26 0.75 -0.75 4.18 4.70 6at1A1 ILE 187 HB 0.20 0.00 0.04 -0.04 1.89 2.09 6at1A1 ILE 187 HG12 0.15 -0.08 -0.42 -0.04 1.49 1.10 6at1A1 ILE 187 HG13 0.18 0.00 -0.54 -0.04 1.21 0.81 6at1A1 ILE 187 HG23 0.15 -0.06 -0.45 -0.04 0.93 0.54 6at1A1 ILE 187 HD13 -0.02 -0.02 -0.38 -0.04 0.88 0.41 6at1A1 ALA 188 H 0.29 0.40 0.14 -0.55 8.40 8.69 6at1A1 ALA 188 HA 0.12 0.11 1.02 -0.75 4.34 4.84 6at1A1 ALA 188 HB3 0.05 0.01 -0.17 -0.04 1.41 1.26 6at1A1 PRO 189 HA -0.07 0.08 0.59 -0.51 4.44 4.53 6at1A1 PRO 189 HB2 -0.13 -0.05 0.10 -0.04 2.28 2.17 6at1A1 PRO 189 HB3 -0.22 0.07 0.10 -0.04 2.02 1.93 6at1A1 PRO 189 HG2 -0.32 0.01 0.06 -0.04 2.03 1.74 6at1A1 PRO 189 HG3 -1.03 0.07 0.08 -0.04 2.03 1.11 6at1A1 PRO 189 HD2 -0.13 0.17 0.18 -0.04 3.68 3.86 6at1A1 PRO 189 HD3 -0.30 0.11 0.27 -0.04 3.65 3.69 6at1A1 ASP 190 H 0.08 0.22 0.23 -0.55 8.40 8.38 6at1A1 ASP 190 HA 0.04 0.08 0.45 -0.75 4.63 4.45 6at1A1 ASP 190 HB2 0.03 0.07 0.01 -0.04 2.71 2.78 6at1A1 ASP 190 HB3 0.05 0.06 0.16 -0.04 2.70 2.94 6at1A1 ALA 191 H -0.00 0.06 -0.29 -0.55 8.40 7.62 6at1A1 ALA 191 HA -0.00 0.10 0.45 -0.75 4.34 4.14 6at1A1 ALA 191 HB3 0.01 0.00 0.06 -0.04 1.41 1.45 6at1A1 LEU 192 H -0.03 0.74 -0.27 -0.55 8.37 8.26 6at1A1 LEU 192 HA -0.14 0.18 0.81 -0.75 4.35 4.44 6at1A1 LEU 192 HB2 -0.05 0.11 0.13 -0.04 1.64 1.79 6at1A1 LEU 192 HB3 -0.05 -0.26 0.21 -0.04 1.64 1.50 6at1A1 LEU 192 HG 0.00 -0.04 -0.26 -0.04 1.64 1.31 6at1A1 LEU 192 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.82 6at1A1 LEU 192 HD23 0.12 0.06 -0.09 -0.04 0.89 0.94 6at1A1 ALA 193 H -0.07 0.26 -0.16 -0.55 8.40 7.88 6at1A1 ALA 193 HA -0.05 0.05 0.35 -0.75 4.34 3.92 6at1A1 ALA 193 HB3 -0.05 0.01 -0.00 -0.04 1.41 1.33 6at1A1 MET 194 H -0.22 0.09 0.02 -0.55 8.47 7.82 6at1A1 MET 194 HA -0.30 0.19 0.18 -0.75 4.52 3.84 6at1A1 MET 194 HB2 -0.72 -0.03 0.03 -0.04 2.15 1.38 6at1A1 MET 194 HB3 -0.63 -0.02 0.07 -0.04 2.03 1.40 6at1A1 MET 194 HG2 -1.26 -0.00 -0.09 -0.04 2.63 1.24 6at1A1 MET 194 HG3 -0.66 0.01 -0.18 -0.04 2.56 1.69 6at1A1 MET 194 HE3 -0.37 0.01 -0.12 -0.04 2.10 1.58 6at1A1 PRO 195 HA -0.16 0.05 0.28 -0.51 4.44 4.10 6at1A1 PRO 195 HB2 -0.30 -0.15 -0.01 -0.04 2.28 1.79 6at1A1 PRO 195 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 6at1A1 PRO 195 HG2 -0.39 0.07 0.11 -0.04 2.03 1.79 6at1A1 PRO 195 HG3 -0.15 0.13 0.16 -0.04 2.03 2.13 6at1A1 PRO 195 HD2 -0.58 -0.02 0.12 -0.04 3.68 3.16 6at1A1 PRO 195 HD3 -0.26 0.29 0.16 -0.04 3.65 3.80 6at1A1 GLU 196 H -0.08 0.16 0.15 -0.55 8.60 8.28 6at1A1 GLU 196 HA -0.16 0.12 0.27 -0.75 4.29 3.77 6at1A1 GLU 196 HB2 -0.04 0.04 0.16 -0.04 2.09 2.20 6at1A1 GLU 196 HB3 0.00 -0.00 0.08 -0.04 1.99 2.02 6at1A1 GLU 196 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.32 6at1A1 GLU 196 HG3 -0.03 -0.04 -0.03 -0.04 2.34 2.20 6at1A1 TYR 197 H 0.17 0.10 -0.19 -0.55 8.29 7.82 6at1A1 TYR 197 HA -0.09 0.07 0.29 -0.75 4.56 4.07 6at1A1 TYR 197 HB2 -0.08 0.05 0.06 -0.04 3.06 3.04 6at1A1 TYR 197 HB3 -0.08 -0.01 0.07 -0.04 2.98 2.91 6at1A1 TYR 197 HD2 -0.11 -0.04 -0.08 -0.04 7.15 6.88 6at1A1 TYR 197 HE2 -0.14 0.02 -0.03 -0.04 6.85 6.66 6at1A1 ILE 198 H -0.74 0.35 -0.31 -0.55 8.25 7.00 6at1A1 ILE 198 HA -0.45 0.05 0.36 -0.75 4.18 3.38 6at1A1 ILE 198 HB -0.61 0.11 0.06 -0.04 1.89 1.41 6at1A1 ILE 198 HG12 -1.20 -0.08 0.01 -0.04 1.49 0.19 6at1A1 ILE 198 HG13 -0.67 0.04 0.01 -0.04 1.21 0.54 6at1A1 ILE 198 HG23 -0.43 0.01 -0.10 -0.04 0.93 0.37 6at1A1 ILE 198 HD13 -0.59 0.02 -0.00 -0.04 0.88 0.26 6at1A1 LEU 199 H -0.46 0.32 -0.16 -0.55 8.37 7.52 6at1A1 LEU 199 HA -0.66 0.02 0.14 -0.75 4.35 3.10 6at1A1 LEU 199 HB2 -0.34 0.11 0.08 -0.04 1.64 1.45 6at1A1 LEU 199 HB3 -0.70 -0.01 -0.01 -0.04 1.64 0.88 6at1A1 LEU 199 HG -0.60 0.09 -0.12 -0.04 1.64 0.96 6at1A1 LEU 199 HD13 -0.46 -0.02 -0.07 -0.04 0.93 0.34 6at1A1 LEU 199 HD23 -1.31 -0.02 -0.10 -0.04 0.89 -0.59 6at1A1 ASP 200 H -0.13 0.54 -0.13 -0.55 8.40 8.13 6at1A1 ASP 200 HA 0.03 0.03 0.46 -0.75 4.63 4.40 6at1A1 ASP 200 HB2 -0.00 0.00 0.09 -0.04 2.71 2.76 6at1A1 ASP 200 HB3 0.02 -0.00 -0.04 -0.04 2.70 2.64 6at1A1 MET 201 H -0.06 0.64 -0.03 -0.55 8.47 8.47 6at1A1 MET 201 HA 0.02 -0.02 0.50 -0.75 4.52 4.26 6at1A1 MET 201 HB2 0.00 -0.06 0.16 -0.04 2.15 2.21 6at1A1 MET 201 HB3 -0.07 0.18 0.23 -0.04 2.03 2.33 6at1A1 MET 201 HG2 0.01 -0.04 0.05 -0.04 2.63 2.61 6at1A1 MET 201 HG3 -0.00 -0.05 0.01 -0.04 2.56 2.47 6at1A1 MET 201 HE3 -0.06 0.00 -0.09 -0.04 2.10 1.91 6at1A1 LEU 202 H -0.08 0.47 -0.25 -0.55 8.37 7.96 6at1A1 LEU 202 HA 0.08 0.02 0.26 -0.75 4.35 3.95 6at1A1 LEU 202 HB2 -0.20 0.17 0.11 -0.04 1.64 1.68 6at1A1 LEU 202 HB3 0.18 0.04 -0.03 -0.04 1.64 1.79 6at1A1 LEU 202 HG -0.19 0.13 -0.15 -0.04 1.64 1.39 6at1A1 LEU 202 HD13 -0.19 -0.04 -0.18 -0.04 0.93 0.49 6at1A1 LEU 202 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.77 6at1A1 ASP 203 H 0.13 0.38 -0.12 -0.55 8.40 8.24 6at1A1 ASP 203 HA 0.22 0.12 0.63 -0.75 4.63 4.84 6at1A1 ASP 203 HB2 0.15 0.03 0.11 -0.04 2.71 2.96 6at1A1 ASP 203 HB3 0.14 -0.03 0.10 -0.04 2.70 2.87 6at1A1 GLU 204 H 0.07 0.44 -0.18 -0.55 8.60 8.39 6at1A1 GLU 204 HA 0.05 0.05 0.59 -0.75 4.29 4.22 6at1A1 GLU 204 HB2 0.04 0.09 0.22 -0.04 2.09 2.40 6at1A1 GLU 204 HB3 0.03 -0.04 0.05 -0.04 1.99 1.99 6at1A1 GLU 204 HG2 0.04 -0.04 0.04 -0.04 2.34 2.33 6at1A1 GLU 204 HG3 0.04 0.14 0.06 -0.04 2.34 2.54 6at1A1 LYS 205 H 0.06 0.41 0.05 -0.55 8.42 8.38 6at1A1 LYS 205 HA 0.04 0.04 0.51 -0.75 4.32 4.16 6at1A1 LYS 205 HB2 0.06 0.08 0.12 -0.04 1.87 2.09 6at1A1 LYS 205 HB3 0.07 -0.00 -0.08 -0.04 1.79 1.74 6at1A1 LYS 205 HG2 0.04 0.00 0.06 -0.04 1.46 1.52 6at1A1 LYS 205 HG3 0.03 -0.05 0.05 -0.04 1.46 1.45 6at1A1 LYS 205 HD2 0.05 0.09 0.04 -0.04 1.69 1.83 6at1A1 LYS 205 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 6at1A1 LYS 205 HE2 0.03 -0.07 0.01 -0.04 2.99 2.92 6at1A1 LYS 205 HE3 0.04 0.15 0.11 -0.04 2.99 3.25 6at1A1 GLY 206 H 0.10 0.02 -0.76 -0.55 8.43 7.24 6at1A1 GLY 206 HA2 0.09 0.02 0.26 -0.51 4.01 3.88 6at1A1 GLY 206 HA3 0.06 -0.00 0.18 -0.51 4.01 3.73 6at1A1 ILE 207 H 0.17 0.55 0.10 -0.55 8.25 8.52 6at1A1 ILE 207 HA 0.10 0.06 0.75 -0.75 4.18 4.34 6at1A1 ILE 207 HB 0.25 -0.05 0.11 -0.04 1.89 2.15 6at1A1 ILE 207 HG12 0.11 -0.01 -0.02 -0.04 1.49 1.53 6at1A1 ILE 207 HG13 0.12 -0.02 -0.23 -0.04 1.21 1.03 6at1A1 ILE 207 HG23 0.31 0.03 -0.09 -0.04 0.93 1.14 6at1A1 ILE 207 HD13 0.16 0.01 0.07 -0.04 0.88 1.08 6at1A1 ALA 208 H 0.04 0.24 0.19 -0.55 8.40 8.33 6at1A1 ALA 208 HA -0.03 0.05 0.44 -0.75 4.34 4.04 6at1A1 ALA 208 HB3 -0.06 0.02 0.13 -0.04 1.41 1.46 6at1A1 TRP 209 H -0.32 0.23 0.26 -0.55 7.97 7.60 6at1A1 TRP 209 HA -0.12 0.19 1.00 -0.75 4.62 4.94 6at1A1 TRP 209 HB2 -0.01 -0.06 0.02 -0.04 3.23 3.14 6at1A1 TRP 209 HB3 0.13 0.03 -0.18 -0.04 3.23 3.17 6at1A1 TRP 209 HD1 0.11 0.33 -0.09 -0.04 7.22 7.52 6at1A1 TRP 209 HE1 0.06 0.03 -0.06 -0.04 10.20 10.20 6at1A1 TRP 209 HE3 0.35 -0.00 -0.36 -0.04 7.59 7.54 6at1A1 TRP 209 HZ2 0.04 0.01 -0.04 -0.04 7.44 7.42 6at1A1 TRP 209 HZ3 0.13 -0.08 -0.07 -0.04 7.13 7.06 6at1A1 TRP 209 HH2 0.05 -0.02 -0.03 -0.04 7.19 7.14 6at1A1 SER 210 H 0.19 0.58 0.34 -0.55 8.46 9.01 6at1A1 SER 210 HA -0.07 0.05 0.62 -0.75 4.49 4.34 6at1A1 SER 210 HB2 -0.02 0.07 0.08 -0.04 3.95 4.04 6at1A1 SER 210 HB3 -0.06 0.10 -0.01 -0.04 3.93 3.91 6at1A1 LEU 211 H 0.20 0.13 0.20 -0.55 8.37 8.35 6at1A1 LEU 211 HA 0.45 0.15 0.94 -0.75 4.35 5.14 6at1A1 LEU 211 HB2 0.16 -0.01 0.13 -0.04 1.64 1.87 6at1A1 LEU 211 HB3 0.23 0.05 0.23 -0.04 1.64 2.10 6at1A1 LEU 211 HG 0.64 -0.04 0.04 -0.04 1.64 2.24 6at1A1 LEU 211 HD13 0.21 0.00 0.03 -0.04 0.93 1.14 6at1A1 LEU 211 HD23 0.32 -0.00 -0.01 -0.04 0.89 1.15 6at1A1 HIS 212 H 0.29 0.69 0.43 -0.55 8.41 9.28 6at1A1 HIS 212 HA 0.05 0.16 0.54 -0.75 4.63 4.62 6at1A1 HIS 212 HB2 0.08 -0.01 -0.21 -0.04 3.26 3.07 6at1A1 HIS 212 HB3 -0.02 -0.20 0.08 -0.04 3.20 3.02 6at1A1 HIS 212 HD2 -0.08 -0.08 -0.02 -0.04 6.97 6.75 6at1A1 HIS 212 HE1 0.18 0.03 -0.15 -0.04 7.75 7.76 6at1A1 SER 213 H 0.07 0.10 0.17 -0.55 8.46 8.25 6at1A1 SER 213 HA 0.03 0.19 0.89 -0.75 4.49 4.85 6at1A1 SER 213 HB2 -0.07 0.03 -0.02 -0.04 3.95 3.84 6at1A1 SER 213 HB3 0.02 0.04 0.02 -0.04 3.93 3.96 6at1A1 SER 214 H -0.07 0.20 0.14 -0.55 8.46 8.19 6at1A1 SER 214 HA -0.52 0.15 0.60 -0.75 4.49 3.96 6at1A1 SER 214 HB2 -0.19 -0.03 0.04 -0.04 3.95 3.73 6at1A1 SER 214 HB3 -0.35 0.21 -0.14 -0.04 3.93 3.61 6at1A1 ILE 215 H -0.12 0.24 0.08 -0.55 8.25 7.91 6at1A1 ILE 215 HA -0.05 0.08 0.34 -0.75 4.18 3.80 6at1A1 ILE 215 HB -0.02 0.01 0.08 -0.04 1.89 1.92 6at1A1 ILE 215 HG12 0.04 0.03 -0.05 -0.04 1.49 1.48 6at1A1 ILE 215 HG13 0.02 -0.05 0.03 -0.04 1.21 1.17 6at1A1 ILE 215 HG23 -0.01 0.03 -0.15 -0.04 0.93 0.76 6at1A1 ILE 215 HD13 0.06 0.03 -0.15 -0.04 0.88 0.78 6at1A1 GLU 216 H -0.07 0.10 -0.28 -0.55 8.60 7.80 6at1A1 GLU 216 HA -0.03 0.07 0.21 -0.75 4.29 3.78 6at1A1 GLU 216 HB2 -0.04 -0.03 0.00 -0.04 2.09 1.99 6at1A1 GLU 216 HB3 -0.01 0.09 0.03 -0.04 1.99 2.06 6at1A1 GLU 216 HG2 -0.01 -0.10 0.03 -0.04 2.34 2.22 6at1A1 GLU 216 HG3 0.00 0.05 0.02 -0.04 2.34 2.37 6at1A1 GLU 217 H -0.08 0.34 -0.43 -0.55 8.60 7.88 6at1A1 GLU 217 HA -0.05 0.13 0.61 -0.75 4.29 4.22 6at1A1 GLU 217 HB2 -0.02 0.07 0.12 -0.04 2.09 2.23 6at1A1 GLU 217 HB3 0.09 0.06 -0.01 -0.04 1.99 2.08 6at1A1 GLU 217 HG2 0.02 0.07 0.04 -0.04 2.34 2.44 6at1A1 GLU 217 HG3 -0.02 -0.04 -0.00 -0.04 2.34 2.24 6at1A1 VAL 218 H -0.22 0.39 -0.00 -0.55 8.24 7.86 6at1A1 VAL 218 HA -0.31 0.28 0.94 -0.75 4.13 4.29 6at1A1 VAL 218 HB -0.68 -0.02 0.04 -0.04 2.12 1.42 6at1A1 VAL 218 HG13 -1.26 -0.00 -0.20 -0.04 0.97 -0.53 6at1A1 VAL 218 HG23 -0.31 -0.01 -0.10 -0.04 0.95 0.49 6at1A1 MET 219 H -0.11 0.18 -0.23 -0.55 8.47 7.77 6at1A1 MET 219 HA -0.06 -0.01 0.20 -0.75 4.52 3.89 6at1A1 MET 219 HB2 -0.04 -0.10 -0.04 -0.04 2.15 1.93 6at1A1 MET 219 HB3 -0.06 0.05 0.02 -0.04 2.03 2.00 6at1A1 MET 219 HG2 0.02 0.23 -0.04 -0.04 2.63 2.80 6at1A1 MET 219 HG3 -0.05 0.03 -0.44 -0.04 2.56 2.06 6at1A1 MET 219 HE3 -0.01 -0.05 -0.33 -0.04 2.10 1.67 6at1A1 ALA 220 H -0.08 0.07 -0.38 -0.55 8.40 7.46 6at1A1 ALA 220 HA -0.05 0.16 0.21 -0.75 4.34 3.90 6at1A1 ALA 220 HB3 -0.06 0.00 0.05 -0.04 1.41 1.36 6at1A1 GLU 221 H -0.08 0.48 -0.28 -0.55 8.60 8.18 6at1A1 GLU 221 HA 0.07 0.22 0.98 -0.75 4.29 4.81 6at1A1 GLU 221 HB2 -0.17 0.00 0.03 -0.04 2.09 1.91 6at1A1 GLU 221 HB3 0.12 -0.03 0.01 -0.04 1.99 2.04 6at1A1 GLU 221 HG2 0.03 0.03 -0.04 -0.04 2.34 2.33 6at1A1 GLU 221 HG3 -0.05 -0.07 -0.29 -0.04 2.34 1.89 6at1A1 VAL 222 H -0.01 0.30 0.02 -0.55 8.24 8.00 6at1A1 VAL 222 HA 0.17 0.04 0.53 -0.75 4.13 4.12 6at1A1 VAL 222 HB -0.02 0.24 0.10 -0.04 2.12 2.40 6at1A1 VAL 222 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.73 6at1A1 VAL 222 HG23 0.12 -0.04 -0.09 -0.04 0.95 0.89 6at1A1 ASP 223 H 0.10 0.54 0.44 -0.55 8.40 8.92 6at1A1 ASP 223 HA -0.01 0.14 0.76 -0.75 4.63 4.77 6at1A1 ASP 223 HB2 -0.01 -0.04 0.15 -0.04 2.71 2.77 6at1A1 ASP 223 HB3 -0.04 0.05 0.03 -0.04 2.70 2.70 6at1A1 ILE 224 H 0.06 0.25 0.29 -0.55 8.25 8.30 6at1A1 ILE 224 HA 0.06 0.29 0.81 -0.75 4.18 4.58 6at1A1 ILE 224 HB 0.05 -0.08 0.08 -0.04 1.89 1.89 6at1A1 ILE 224 HG12 -0.01 -0.02 -0.41 -0.04 1.49 1.01 6at1A1 ILE 224 HG13 0.01 -0.03 -0.10 -0.04 1.21 1.04 6at1A1 ILE 224 HG23 0.14 -0.02 -0.18 -0.04 0.93 0.82 6at1A1 ILE 224 HD13 -0.01 0.04 0.02 -0.04 0.88 0.89 6at1A1 LEU 225 H 0.11 0.69 0.29 -0.55 8.37 8.92 6at1A1 LEU 225 HA 0.12 0.15 0.87 -0.75 4.35 4.73 6at1A1 LEU 225 HB2 0.07 0.09 0.00 -0.04 1.64 1.76 6at1A1 LEU 225 HB3 0.10 -0.12 0.28 -0.04 1.64 1.85 6at1A1 LEU 225 HG 0.05 0.02 -0.06 -0.04 1.64 1.61 6at1A1 LEU 225 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.84 6at1A1 LEU 225 HD23 0.08 -0.01 -0.18 -0.04 0.89 0.75 6at1A1 TYR 226 H 0.24 0.77 0.25 -0.55 8.29 9.00 6at1A1 TYR 226 HA 0.06 0.12 0.87 -0.75 4.56 4.86 6at1A1 TYR 226 HB2 0.08 0.04 -0.02 -0.04 3.06 3.12 6at1A1 TYR 226 HB3 0.08 -0.07 0.13 -0.04 2.98 3.07 6at1A1 TYR 226 HD2 0.05 -0.01 -0.21 -0.04 7.15 6.94 6at1A1 TYR 226 HE2 0.05 -0.06 -0.21 -0.04 6.85 6.59 6at1A1 MET 227 H -0.29 0.75 0.35 -0.55 8.47 8.73 6at1A1 MET 227 HA -0.05 0.16 1.01 -0.75 4.52 4.88 6at1A1 MET 227 HB2 -0.16 0.08 0.13 -0.04 2.15 2.15 6at1A1 MET 227 HB3 -0.12 -0.02 -0.04 -0.04 2.03 1.80 6at1A1 MET 227 HG2 0.03 0.01 -0.24 -0.04 2.63 2.39 6at1A1 MET 227 HG3 0.03 0.08 -0.23 -0.04 2.56 2.41 6at1A1 MET 227 HE3 0.06 -0.03 0.03 -0.04 2.10 2.13 6at1A1 THR 228 H -0.08 0.57 0.35 -0.55 8.28 8.56 6at1A1 THR 228 HA -0.34 0.17 0.94 -0.75 4.39 4.41 6at1A1 THR 228 HB -0.00 -0.02 0.06 -0.04 4.32 4.32 6at1A1 THR 228 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.09 6at1A1 ARG 229 H 0.04 0.17 0.15 -0.55 8.46 8.27 6at1A1 ARG 229 HA 0.10 0.07 0.73 -0.75 4.34 4.49 6at1A1 ARG 229 HB2 0.07 -0.05 0.03 -0.04 1.90 1.91 6at1A1 ARG 229 HB3 0.17 0.20 0.10 -0.04 1.80 2.23 6at1A1 ARG 229 HG2 0.08 0.13 0.03 -0.04 1.67 1.87 6at1A1 ARG 229 HG3 0.06 -0.06 0.12 -0.04 1.67 1.74 6at1A1 ARG 229 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 6at1A1 ARG 229 HD3 0.03 -0.04 -0.25 -0.04 3.22 2.91 6at1A1 VAL 230 H 0.08 0.20 0.19 -0.55 8.24 8.17 6at1A1 VAL 230 HA 0.06 0.04 0.58 -0.75 4.13 4.06 6at1A1 VAL 230 HB 0.19 -0.01 0.18 -0.04 2.12 2.44 6at1A1 VAL 230 HG13 0.08 0.02 -0.11 -0.04 0.97 0.91 6at1A1 VAL 230 HG23 -0.00 0.01 0.08 -0.04 0.95 1.00 6at1A1 GLN 231 H 0.05 0.21 0.11 -0.55 8.47 8.30 6at1A1 GLN 231 HA -0.02 0.04 0.51 -0.75 4.36 4.14 6at1A1 GLN 231 HB2 -0.00 0.02 0.20 -0.04 2.15 2.33 6at1A1 GLN 231 HB3 -0.03 -0.05 0.03 -0.04 2.02 1.92 6at1A1 GLN 231 HG2 -0.01 0.01 0.01 -0.04 2.40 2.37 6at1A1 GLN 231 HG3 0.02 0.09 -0.01 -0.04 2.39 2.45 6at1A1 GLN 231 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 6at1A1 GLN 231 HE22 0.04 0.05 0.09 -0.04 7.69 7.84 6at1A1 LYS 232 H -0.17 0.30 0.28 -0.55 8.42 8.28 6at1A1 LYS 232 HA -0.51 0.04 0.31 -0.75 4.32 3.41 6at1A1 LYS 232 HB2 -0.27 -0.04 0.16 -0.04 1.87 1.68 6at1A1 LYS 232 HB3 -0.27 0.06 -0.05 -0.04 1.79 1.49 6at1A1 LYS 232 HG2 -0.72 0.02 0.01 -0.04 1.46 0.72 6at1A1 LYS 232 HG3 -1.81 0.01 0.05 -0.04 1.46 -0.33 6at1A1 LYS 232 HD2 -0.24 -0.04 0.04 -0.04 1.69 1.41 6at1A1 LYS 232 HD3 -0.21 0.02 0.01 -0.04 1.68 1.46 6at1A1 LYS 232 HE2 -0.08 0.01 -0.01 -0.04 2.99 2.86 6at1A1 LYS 232 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 6at1A1 GLU 233 H -0.09 0.03 -0.34 -0.55 8.60 7.64 6at1A1 GLU 233 HA -0.06 0.18 0.49 -0.75 4.29 4.14 6at1A1 GLU 233 HB2 -0.05 0.05 0.12 -0.04 2.09 2.18 6at1A1 GLU 233 HB3 -0.07 -0.04 0.05 -0.04 1.99 1.90 6at1A1 GLU 233 HG2 -0.05 0.05 -0.19 -0.04 2.34 2.11 6at1A1 GLU 233 HG3 -0.05 0.03 -0.02 -0.04 2.34 2.26 6at1A1 ARG 234 H -0.03 0.53 -0.13 -0.55 8.46 8.27 6at1A1 ARG 234 HA -0.03 0.16 0.70 -0.75 4.34 4.42 6at1A1 ARG 234 HB2 0.02 -0.01 0.13 -0.04 1.90 1.99 6at1A1 ARG 234 HB3 -0.08 0.00 0.16 -0.04 1.80 1.84 6at1A1 ARG 234 HG2 -0.10 -0.00 -0.01 -0.04 1.67 1.52 6at1A1 ARG 234 HG3 -0.04 0.03 0.07 -0.04 1.67 1.70 6at1A1 ARG 234 HD2 -0.05 -0.07 0.06 -0.04 3.22 3.12 6at1A1 ARG 234 HD3 0.05 -0.02 0.05 -0.04 3.22 3.26 6at1A1 LEU 235 H -0.01 0.38 -0.63 -0.55 8.37 7.56 6at1A1 LEU 235 HA 0.04 0.09 0.70 -0.75 4.35 4.43 6at1A1 LEU 235 HB2 0.05 -0.02 -0.41 -0.04 1.64 1.22 6at1A1 LEU 235 HB3 0.09 0.02 -0.16 -0.04 1.64 1.55 6at1A1 LEU 235 HG 0.07 -0.08 -0.06 -0.04 1.64 1.53 6at1A1 LEU 235 HD13 0.06 0.02 -0.01 -0.04 0.93 0.95 6at1A1 LEU 235 HD23 0.12 -0.02 -0.19 -0.04 0.89 0.76 6at1A1 ASP 236 H 0.04 0.10 0.16 -0.55 8.40 8.16 6at1A1 ASP 236 HA 0.02 0.26 0.69 -0.75 4.63 4.85 6at1A1 ASP 236 HB2 0.03 0.09 0.13 -0.04 2.71 2.92 6at1A1 ASP 236 HB3 0.03 -0.19 0.15 -0.04 2.70 2.65 6at1A1 PRO 237 HA 0.08 0.06 0.35 -0.51 4.44 4.43 6at1A1 PRO 237 HB2 0.03 0.06 0.04 -0.04 2.28 2.36 6at1A1 PRO 237 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 6at1A1 PRO 237 HG2 0.02 -0.02 0.10 -0.04 2.03 2.09 6at1A1 PRO 237 HG3 0.01 0.10 0.10 -0.04 2.03 2.19 6at1A1 PRO 237 HD2 0.01 0.08 0.29 -0.04 3.68 4.03 6at1A1 PRO 237 HD3 0.00 0.28 0.26 -0.04 3.65 4.14 6at1A1 SER 238 H 0.04 0.11 -0.23 -0.55 8.46 7.84 6at1A1 SER 238 HA 0.04 0.17 0.66 -0.75 4.49 4.62 6at1A1 SER 238 HB2 0.03 0.00 -0.05 -0.04 3.95 3.89 6at1A1 SER 238 HB3 0.03 0.06 0.06 -0.04 3.93 4.03 6at1A1 GLU 239 H 0.05 0.19 -0.28 -0.55 8.60 8.02 6at1A1 GLU 239 HA 0.03 0.18 0.81 -0.75 4.29 4.55 6at1A1 GLU 239 HB2 0.03 0.03 0.09 -0.04 2.09 2.20 6at1A1 GLU 239 HB3 0.04 -0.06 0.13 -0.04 1.99 2.05 6at1A1 GLU 239 HG2 0.06 0.02 0.23 -0.04 2.34 2.61 6at1A1 GLU 239 HG3 0.06 0.05 -0.25 -0.04 2.34 2.15 6at1A1 TYR 240 H 0.16 0.58 0.03 -0.55 8.29 8.51 6at1A1 TYR 240 HA -0.02 0.01 0.32 -0.75 4.56 4.12 6at1A1 TYR 240 HB2 -0.01 0.04 -0.03 -0.04 3.06 3.01 6at1A1 TYR 240 HB3 -0.00 0.03 0.04 -0.04 2.98 3.01 6at1A1 TYR 240 HD2 -0.01 0.02 -0.14 -0.04 7.15 6.98 6at1A1 TYR 240 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.79 6at1A1 ALA 241 H 0.14 0.32 -0.27 -0.55 8.40 8.05 6at1A1 ALA 241 HA -0.20 0.07 0.55 -0.75 4.34 3.99 6at1A1 ALA 241 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 6at1A1 ASN 242 H -0.02 0.22 -0.63 -0.55 8.53 7.56 6at1A1 ASN 242 HA -0.01 0.15 0.50 -0.75 4.76 4.64 6at1A1 ASN 242 HB2 0.01 0.06 0.06 -0.04 2.88 2.97 6at1A1 ASN 242 HB3 0.01 0.06 0.13 -0.04 2.79 2.95 6at1A1 ASN 242 HD21 0.02 -0.03 0.01 -0.04 7.03 6.99 6at1A1 ASN 242 HD22 0.01 0.00 -0.01 -0.04 7.74 7.71 6at1A1 VAL 243 H -0.09 0.27 -0.27 -0.55 8.24 7.60 6at1A1 VAL 243 HA 0.03 0.06 0.49 -0.75 4.13 3.96 6at1A1 VAL 243 HB -0.11 -0.06 0.12 -0.04 2.12 2.03 6at1A1 VAL 243 HG13 -0.06 0.03 0.03 -0.04 0.97 0.93 6at1A1 VAL 243 HG23 -0.21 0.02 0.12 -0.04 0.95 0.84 6at1A1 LYS 244 H 0.06 0.41 0.35 -0.55 8.42 8.69 6at1A1 LYS 244 HA 0.06 0.06 0.44 -0.75 4.32 4.12 6at1A1 LYS 244 HB2 0.16 -0.01 -0.11 -0.04 1.87 1.86 6at1A1 LYS 244 HB3 0.22 0.05 -0.23 -0.04 1.79 1.79 6at1A1 LYS 244 HG2 0.00 0.04 -0.26 -0.04 1.46 1.20 6at1A1 LYS 244 HG3 -0.04 -0.02 -0.09 -0.04 1.46 1.27 6at1A1 LYS 244 HD2 -0.24 -0.00 -0.11 -0.04 1.69 1.29 6at1A1 LYS 244 HD3 0.02 -0.03 -0.19 -0.04 1.68 1.43 6at1A1 LYS 244 HE2 -0.03 0.00 -0.10 -0.04 2.99 2.82 6at1A1 LYS 244 HE3 -0.09 -0.08 -0.08 -0.04 2.99 2.70 6at1A1 ALA 245 H 0.08 0.24 0.38 -0.55 8.40 8.55 6at1A1 ALA 245 HA 0.02 0.05 0.26 -0.75 4.34 3.92 6at1A1 ALA 245 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 6at1A1 GLN 246 H 0.07 0.37 0.18 -0.55 8.47 8.54 6at1A1 GLN 246 HA 0.18 0.24 0.43 -0.75 4.36 4.45 6at1A1 GLN 246 HB2 0.03 0.12 -0.04 -0.04 2.15 2.22 6at1A1 GLN 246 HB3 0.04 -0.11 0.10 -0.04 2.02 2.01 6at1A1 GLN 246 HG2 -0.04 0.04 -0.10 -0.04 2.40 2.26 6at1A1 GLN 246 HG3 -0.06 -0.02 -0.05 -0.04 2.39 2.23 6at1A1 GLN 246 HE21 -0.64 0.32 0.11 -0.04 6.97 6.71 6at1A1 GLN 246 HE22 -0.28 -0.02 0.01 -0.04 7.69 7.35 6at1A1 PHE 247 H 0.26 0.16 0.03 -0.55 8.34 8.24 6at1A1 PHE 247 HA 0.01 0.14 0.75 -0.75 4.62 4.76 6at1A1 PHE 247 HB2 0.01 -0.03 0.22 -0.04 3.15 3.30 6at1A1 PHE 247 HB3 0.02 -0.03 0.16 -0.04 3.06 3.17 6at1A1 PHE 247 HD2 0.02 -0.08 -0.34 -0.04 7.28 6.84 6at1A1 PHE 247 HE2 0.03 -0.05 -0.32 -0.04 7.38 7.00 6at1A1 PHE 247 HZ 0.03 -0.04 -0.08 -0.04 7.32 7.18 6at1A1 VAL 248 H 0.09 0.29 -0.18 -0.55 8.24 7.89 6at1A1 VAL 248 HA 0.07 0.21 0.95 -0.75 4.13 4.60 6at1A1 VAL 248 HB 0.04 0.11 0.01 -0.04 2.12 2.24 6at1A1 VAL 248 HG13 0.03 -0.04 -0.09 -0.04 0.97 0.83 6at1A1 VAL 248 HG23 0.03 -0.00 -0.18 -0.04 0.95 0.75 6at1A1 LEU 249 H 0.05 0.63 0.06 -0.55 8.37 8.56 6at1A1 LEU 249 HA 0.03 0.11 0.77 -0.75 4.35 4.51 6at1A1 LEU 249 HB2 0.05 0.04 0.02 -0.04 1.64 1.71 6at1A1 LEU 249 HB3 0.05 -0.00 0.25 -0.04 1.64 1.89 6at1A1 LEU 249 HG 0.06 -0.09 -0.35 -0.04 1.64 1.22 6at1A1 LEU 249 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 6at1A1 LEU 249 HD23 0.08 0.01 -0.08 -0.04 0.89 0.86 6at1A1 ARG 250 H 0.02 0.30 0.24 -0.55 8.46 8.47 6at1A1 ARG 250 HA 0.03 0.07 0.83 -0.75 4.34 4.51 6at1A1 ARG 250 HB2 0.00 0.10 0.08 -0.04 1.90 2.04 6at1A1 ARG 250 HB3 -0.00 -0.10 -0.04 -0.04 1.80 1.61 6at1A1 ARG 250 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 6at1A1 ARG 250 HG3 0.02 0.06 -0.19 -0.04 1.67 1.52 6at1A1 ARG 250 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 6at1A1 ARG 250 HD3 0.00 0.04 -0.02 -0.04 3.22 3.20 6at1A1 ALA 251 H 0.03 0.11 0.07 -0.55 8.40 8.07 6at1A1 ALA 251 HA 0.06 0.12 0.19 -0.75 4.34 3.96 6at1A1 ALA 251 HB3 0.05 0.03 -0.10 -0.04 1.41 1.35 6at1A1 SER 252 H -0.01 0.04 -0.23 -0.55 8.46 7.71 6at1A1 SER 252 HA -0.09 0.11 0.30 -0.75 4.49 4.06 6at1A1 SER 252 HB2 -0.12 0.03 -0.03 -0.04 3.95 3.80 6at1A1 SER 252 HB3 -0.16 0.08 0.04 -0.04 3.93 3.86 6at1A1 ASP 253 H -0.03 0.30 -0.27 -0.55 8.40 7.84 6at1A1 ASP 253 HA -0.01 0.07 0.28 -0.75 4.63 4.20 6at1A1 ASP 253 HB2 0.01 0.06 0.13 -0.04 2.71 2.86 6at1A1 ASP 253 HB3 0.01 -0.04 0.09 -0.04 2.70 2.71 6at1A1 LEU 254 H 0.03 0.27 -0.32 -0.55 8.37 7.80 6at1A1 LEU 254 HA -0.03 0.01 0.25 -0.75 4.35 3.83 6at1A1 LEU 254 HB2 0.06 0.23 0.07 -0.04 1.64 1.97 6at1A1 LEU 254 HB3 -0.07 0.03 0.05 -0.04 1.64 1.61 6at1A1 LEU 254 HG 0.04 -0.09 -0.04 -0.04 1.64 1.51 6at1A1 LEU 254 HD13 0.15 -0.03 -0.03 -0.04 0.93 0.98 6at1A1 LEU 254 HD23 -0.06 0.00 -0.10 -0.04 0.89 0.69 6at1A1 HIS 255 H 0.16 0.46 -0.43 -0.55 8.41 8.06 6at1A1 HIS 255 HA 0.02 0.00 0.34 -0.75 4.63 4.24 6at1A1 HIS 255 HB2 0.01 -0.06 0.07 -0.04 3.26 3.25 6at1A1 HIS 255 HB3 0.01 -0.02 0.16 -0.04 3.20 3.31 6at1A1 HIS 255 HD2 -0.00 -0.05 -0.04 -0.04 6.97 6.84 6at1A1 HIS 255 HE1 -0.02 -0.08 -0.02 -0.04 7.75 7.59 6at1A1 ASN 256 H 0.05 0.20 -0.40 -0.55 8.53 7.83 6at1A1 ASN 256 HA -0.14 0.24 0.92 -0.75 4.76 5.02 6at1A1 ASN 256 HB2 -0.16 -0.02 0.14 -0.04 2.88 2.81 6at1A1 ASN 256 HB3 -0.42 -0.01 -0.01 -0.04 2.79 2.31 6at1A1 ASN 256 HD21 -0.05 -0.00 0.02 -0.04 7.03 6.96 6at1A1 ASN 256 HD22 -0.10 -0.00 0.00 -0.04 7.74 7.60 6at1A1 ALA 257 H -0.05 0.62 -0.16 -0.55 8.40 8.26 6at1A1 ALA 257 HA -0.08 0.08 0.22 -0.75 4.34 3.80 6at1A1 ALA 257 HB3 -0.31 -0.02 0.05 -0.04 1.41 1.09 6at1A1 LYS 258 H -0.04 0.21 0.12 -0.55 8.42 8.16 6at1A1 LYS 258 HA 0.01 0.08 0.39 -0.75 4.32 4.04 6at1A1 LYS 258 HB2 0.00 0.06 0.07 -0.04 1.87 1.97 6at1A1 LYS 258 HB3 0.00 -0.16 0.08 -0.04 1.79 1.67 6at1A1 LYS 258 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 6at1A1 LYS 258 HG3 -0.01 0.08 -0.08 -0.04 1.46 1.41 6at1A1 LYS 258 HD2 -0.01 0.16 -0.22 -0.04 1.69 1.58 6at1A1 LYS 258 HD3 -0.03 -0.09 -0.05 -0.04 1.68 1.47 6at1A1 LYS 258 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 6at1A1 LYS 258 HE3 0.03 0.05 -0.24 -0.04 2.99 2.79 6at1A1 ALA 259 H 0.03 0.11 0.17 -0.55 8.40 8.16 6at1A1 ALA 259 HA 0.11 0.10 0.44 -0.75 4.34 4.24 6at1A1 ALA 259 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 6at1A1 ASN 260 H 0.00 -0.03 -0.25 -0.55 8.53 7.71 6at1A1 ASN 260 HA -0.07 0.22 0.73 -0.75 4.76 4.88 6at1A1 ASN 260 HB2 -0.09 0.10 0.12 -0.04 2.88 2.97 6at1A1 ASN 260 HB3 -0.06 -0.06 0.03 -0.04 2.79 2.66 6at1A1 ASN 260 HD21 -0.05 -0.04 -0.07 -0.04 7.03 6.83 6at1A1 ASN 260 HD22 -0.07 0.05 -0.12 -0.04 7.74 7.56 6at1A1 MET 261 H 0.11 0.31 -0.37 -0.55 8.47 7.97 6at1A1 MET 261 HA 0.01 0.35 0.54 -0.75 4.52 4.66 6at1A1 MET 261 HB2 -0.00 0.12 0.11 -0.04 2.15 2.33 6at1A1 MET 261 HB3 -0.03 0.03 0.04 -0.04 2.03 2.03 6at1A1 MET 261 HG2 0.02 -0.07 -0.52 -0.04 2.63 2.02 6at1A1 MET 261 HG3 -0.03 -0.03 -0.15 -0.04 2.56 2.30 6at1A1 MET 261 HE3 -0.13 -0.03 -0.14 -0.04 2.10 1.76 6at1A1 LYS 262 H 0.01 0.42 0.33 -0.55 8.42 8.63 6at1A1 LYS 262 HA 0.10 0.31 0.89 -0.75 4.32 4.86 6at1A1 LYS 262 HB2 -0.07 -0.06 0.10 -0.04 1.87 1.81 6at1A1 LYS 262 HB3 0.03 -0.11 -0.04 -0.04 1.79 1.63 6at1A1 LYS 262 HG2 -0.31 0.19 -0.19 -0.04 1.46 1.12 6at1A1 LYS 262 HG3 -0.73 -0.06 -0.04 -0.04 1.46 0.59 6at1A1 LYS 262 HD2 -0.37 -0.09 -0.11 -0.04 1.69 1.09 6at1A1 LYS 262 HD3 -0.06 0.11 0.08 -0.04 1.68 1.77 6at1A1 LYS 262 HE2 -0.42 0.06 -0.16 -0.04 2.99 2.43 6at1A1 LYS 262 HE3 -1.25 -0.08 -0.04 -0.04 2.99 1.57 6at1A1 VAL 263 H 0.20 0.81 0.28 -0.55 8.24 8.98 6at1A1 VAL 263 HA 0.15 0.14 1.02 -0.75 4.13 4.69 6at1A1 VAL 263 HB 0.30 -0.10 0.10 -0.04 2.12 2.37 6at1A1 VAL 263 HG13 0.17 -0.02 -0.10 -0.04 0.97 0.98 6at1A1 VAL 263 HG23 0.15 0.04 -0.16 -0.04 0.95 0.93 6at1A1 LEU 264 H 0.16 0.74 0.36 -0.55 8.37 9.07 6at1A1 LEU 264 HA 0.25 0.12 0.79 -0.75 4.35 4.75 6at1A1 LEU 264 HB2 0.28 0.00 -0.02 -0.04 1.64 1.86 6at1A1 LEU 264 HB3 0.15 -0.05 -0.12 -0.04 1.64 1.58 6at1A1 LEU 264 HG 0.26 0.02 -0.13 -0.04 1.64 1.75 6at1A1 LEU 264 HD13 0.25 0.03 -0.41 -0.04 0.93 0.76 6at1A1 LEU 264 HD23 0.27 0.01 -0.15 -0.04 0.89 0.98 6at1A1 HIS 265 H 0.10 0.31 0.12 -0.55 8.41 8.40 6at1A1 HIS 265 HA -0.36 0.33 0.80 -0.75 4.63 4.65 6at1A1 HIS 265 HB2 -0.19 0.04 -0.43 -0.04 3.26 2.63 6at1A1 HIS 265 HB3 -0.21 -0.06 -0.06 -0.04 3.20 2.84 6at1A1 HIS 265 HD2 -0.20 -0.02 -0.16 -0.04 6.97 6.55 6at1A1 HIS 265 HE1 -0.07 0.03 -0.05 -0.04 7.75 7.62 6at1A1 PRO 266 HA 0.09 0.08 0.51 -0.51 4.44 4.60 6at1A1 PRO 266 HB2 0.11 0.11 0.01 -0.04 2.28 2.47 6at1A1 PRO 266 HB3 0.12 -0.00 0.06 -0.04 2.02 2.16 6at1A1 PRO 266 HG2 0.03 -0.07 0.04 -0.04 2.03 1.99 6at1A1 PRO 266 HG3 0.11 0.03 -0.01 -0.04 2.03 2.12 6at1A1 PRO 266 HD2 -0.33 0.15 0.25 -0.04 3.68 3.72 6at1A1 PRO 266 HD3 -0.81 0.13 0.09 -0.04 3.65 3.01 6at1A1 LEU 267 H 0.43 0.02 -0.31 -0.55 8.37 7.95 6at1A1 LEU 267 HA -0.29 -0.07 -0.18 -0.75 4.35 3.06 6at1A1 LEU 267 HB2 0.04 0.28 0.34 -0.04 1.64 2.25 6at1A1 LEU 267 HB3 -0.02 -0.07 0.07 -0.04 1.64 1.58 6at1A1 LEU 267 HG -0.05 0.15 -0.50 -0.04 1.64 1.20 6at1A1 LEU 267 HD13 0.06 0.01 -0.12 -0.04 0.93 0.83 6at1A1 LEU 267 HD23 -0.34 -0.03 -0.11 -0.04 0.89 0.37 6at1A1 PRO 268 HA -0.08 0.02 0.34 -0.51 4.44 4.21 6at1A1 PRO 268 HB2 -0.03 0.03 -0.14 -0.04 2.28 2.10 6at1A1 PRO 268 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 6at1A1 PRO 268 HG2 0.02 -0.06 0.06 -0.04 2.03 2.00 6at1A1 PRO 268 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 6at1A1 PRO 268 HD2 0.04 0.16 0.60 -0.04 3.68 4.44 6at1A1 PRO 268 HD3 0.02 0.06 0.09 -0.04 3.65 3.79 6at1A1 ARG 269 H -0.19 0.34 0.09 -0.55 8.46 8.14 6at1A1 ARG 269 HA -0.32 0.03 0.62 -0.75 4.34 3.92 6at1A1 ARG 269 HB2 -0.98 0.05 -0.00 -0.04 1.90 0.93 6at1A1 ARG 269 HB3 -0.48 0.02 0.08 -0.04 1.80 1.39 6at1A1 ARG 269 HG2 -0.17 -0.01 -0.34 -0.04 1.67 1.10 6at1A1 ARG 269 HG3 -0.34 0.00 -0.11 -0.04 1.67 1.18 6at1A1 ARG 269 HD2 -0.38 -0.00 -0.06 -0.04 3.22 2.74 6at1A1 ARG 269 HD3 -0.13 -0.02 0.03 -0.04 3.22 3.05 6at1A1 VAL 270 H -0.04 -0.00 -0.00 -0.55 8.24 7.65 6at1A1 VAL 270 HA -0.02 0.27 0.83 -0.75 4.13 4.45 6at1A1 VAL 270 HB -0.01 0.05 0.04 -0.04 2.12 2.16 6at1A1 VAL 270 HG13 0.01 -0.03 0.06 -0.04 0.97 0.97 6at1A1 VAL 270 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 6at1A1 ASP 271 H 0.02 -0.07 0.20 -0.55 8.40 8.01 6at1A1 ASP 271 HA 0.02 0.33 0.93 -0.75 4.63 5.16 6at1A1 ASP 271 HB2 0.06 0.06 0.06 -0.04 2.71 2.85 6at1A1 ASP 271 HB3 0.05 0.04 -0.16 -0.04 2.70 2.59 6at1A1 GLU 272 H 0.02 -0.06 0.11 -0.55 8.60 8.13 6at1A1 GLU 272 HA 0.05 0.18 0.41 -0.75 4.29 4.18 6at1A1 GLU 272 HB2 0.07 0.12 0.23 -0.04 2.09 2.47 6at1A1 GLU 272 HB3 0.08 -0.02 0.15 -0.04 1.99 2.16 6at1A1 GLU 272 HG2 0.19 0.05 -0.04 -0.04 2.34 2.50 6at1A1 GLU 272 HG3 0.17 0.21 -0.07 -0.04 2.34 2.61 6at1A1 ILE 273 H -0.02 0.30 -0.54 -0.55 8.25 7.44 6at1A1 ILE 273 HA 0.01 0.12 0.72 -0.75 4.18 4.27 6at1A1 ILE 273 HB -0.21 -0.08 -0.07 -0.04 1.89 1.50 6at1A1 ILE 273 HG12 -0.00 0.08 -0.07 -0.04 1.49 1.46 6at1A1 ILE 273 HG13 0.03 -0.11 -0.42 -0.04 1.21 0.66 6at1A1 ILE 273 HG23 -0.09 0.03 -0.19 -0.04 0.93 0.64 6at1A1 ILE 273 HD13 -0.47 0.01 -0.17 -0.04 0.88 0.22 6at1A1 ALA 274 H 0.03 0.59 0.27 -0.55 8.40 8.75 6at1A1 ALA 274 HA 0.02 0.25 0.94 -0.75 4.34 4.79 6at1A1 ALA 274 HB3 0.03 -0.02 0.15 -0.04 1.41 1.53 6at1A1 THR 275 H 0.03 0.24 0.16 -0.55 8.28 8.16 6at1A1 THR 275 HA 0.08 0.09 0.43 -0.75 4.39 4.24 6at1A1 THR 275 HB 0.04 -0.02 0.13 -0.04 4.32 4.43 6at1A1 THR 275 HG23 0.04 0.03 -0.06 -0.04 1.22 1.19 6at1A1 ASP 276 H 0.05 0.06 -0.23 -0.55 8.40 7.74 6at1A1 ASP 276 HA 0.06 0.19 0.46 -0.75 4.63 4.58 6at1A1 ASP 276 HB2 0.05 0.03 0.03 -0.04 2.71 2.78 6at1A1 ASP 276 HB3 0.04 0.11 0.09 -0.04 2.70 2.90 6at1A1 VAL 277 H 0.08 0.41 -0.17 -0.55 8.24 8.00 6at1A1 VAL 277 HA 0.11 0.03 0.37 -0.75 4.13 3.89 6at1A1 VAL 277 HB 0.13 0.17 -0.02 -0.04 2.12 2.36 6at1A1 VAL 277 HG13 0.19 0.01 -0.12 -0.04 0.97 1.00 6at1A1 VAL 277 HG23 0.07 -0.04 -0.13 -0.04 0.95 0.80 6at1A1 ASP 278 H 0.13 0.27 -0.52 -0.55 8.40 7.73 6at1A1 ASP 278 HA 0.23 -0.01 0.15 -0.75 4.63 4.24 6at1A1 ASP 278 HB2 0.14 0.24 0.17 -0.04 2.71 3.22 6at1A1 ASP 278 HB3 0.20 -0.00 0.04 -0.04 2.70 2.90 6at1A1 LYS 279 H 0.09 0.17 -0.40 -0.55 8.42 7.72 6at1A1 LYS 279 HA 0.06 0.11 0.28 -0.75 4.32 4.01 6at1A1 LYS 279 HB2 0.05 0.02 -0.05 -0.04 1.87 1.85 6at1A1 LYS 279 HB3 0.04 -0.01 0.07 -0.04 1.79 1.85 6at1A1 LYS 279 HG2 0.06 0.00 0.13 -0.04 1.46 1.61 6at1A1 LYS 279 HG3 0.04 -0.06 0.04 -0.04 1.46 1.44 6at1A1 LYS 279 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 6at1A1 LYS 279 HD3 0.05 0.01 -0.09 -0.04 1.68 1.61 6at1A1 LYS 279 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.94 6at1A1 LYS 279 HE3 0.05 0.11 -0.04 -0.04 2.99 3.08 6at1A1 THR 280 H 0.09 0.16 -0.21 -0.55 8.28 7.78 6at1A1 THR 280 HA 0.06 0.09 0.50 -0.75 4.39 4.29 6at1A1 THR 280 HB 0.17 0.03 0.07 -0.04 4.32 4.55 6at1A1 THR 280 HG23 0.10 0.05 0.05 -0.04 1.22 1.38 6at1A1 PRO 281 HA 0.07 0.13 0.50 -0.51 4.44 4.62 6at1A1 PRO 281 HB2 -0.15 0.13 0.05 -0.04 2.28 2.27 6at1A1 PRO 281 HB3 -0.03 -0.00 0.16 -0.04 2.02 2.10 6at1A1 PRO 281 HG2 -0.43 0.05 0.08 -0.04 2.03 1.69 6at1A1 PRO 281 HG3 -0.13 0.03 0.10 -0.04 2.03 2.00 6at1A1 PRO 281 HD2 -0.00 0.01 0.27 -0.04 3.68 3.92 6at1A1 PRO 281 HD3 -0.01 0.16 0.22 -0.04 3.65 3.98 6at1A1 HIS 282 H 0.03 -0.02 -0.39 -0.55 8.41 7.49 6at1A1 HIS 282 HA 0.06 0.33 0.33 -0.75 4.63 4.60 6at1A1 HIS 282 HB2 0.08 -0.13 -0.05 -0.04 3.26 3.12 6at1A1 HIS 282 HB3 0.07 -0.09 -0.06 -0.04 3.20 3.07 6at1A1 HIS 282 HD2 -0.00 0.52 -0.00 -0.04 6.97 7.44 6at1A1 HIS 282 HE1 0.03 -0.02 -0.08 -0.04 7.75 7.64 6at1A1 ALA 283 H 0.14 0.42 -0.54 -0.55 8.40 7.88 6at1A1 ALA 283 HA 0.03 -0.14 0.41 -0.75 4.34 3.89 6at1A1 ALA 283 HB3 -0.08 0.05 0.09 -0.04 1.41 1.43 6at1A1 TRP 284 H -0.13 0.30 0.38 -0.55 7.97 7.97 6at1A1 TRP 284 HA -0.21 0.17 0.75 -0.75 4.62 4.58 6at1A1 TRP 284 HB2 -0.05 0.15 -0.20 -0.04 3.23 3.08 6at1A1 TRP 284 HB3 -0.03 -0.05 -0.03 -0.04 3.23 3.07 6at1A1 TRP 284 HD1 -0.01 -0.08 -0.03 -0.04 7.22 7.06 6at1A1 TRP 284 HE1 -0.03 0.01 -0.06 -0.04 10.20 10.08 6at1A1 TRP 284 HE3 -0.07 0.30 -0.09 -0.04 7.59 7.69 6at1A1 TRP 284 HZ2 -0.03 0.00 -0.03 -0.04 7.44 7.34 6at1A1 TRP 284 HZ3 -0.05 0.04 0.05 -0.04 7.13 7.13 6at1A1 TRP 284 HH2 -0.03 -0.02 0.01 -0.04 7.19 7.11 6at1A1 TYR 285 H -1.43 0.12 0.17 -0.55 8.29 6.60 6at1A1 TYR 285 HA -0.05 0.09 0.41 -0.75 4.56 4.26 6at1A1 TYR 285 HB2 -0.35 0.04 -0.02 -0.04 3.06 2.70 6at1A1 TYR 285 HB3 -0.09 -0.07 0.15 -0.04 2.98 2.93 6at1A1 TYR 285 HD2 -0.73 0.09 -0.07 -0.04 7.15 6.39 6at1A1 TYR 285 HE2 -0.17 0.04 -0.06 -0.04 6.85 6.61 6at1A1 PHE 286 H -0.65 0.15 -0.09 -0.55 8.34 7.20 6at1A1 PHE 286 HA -0.02 0.09 0.62 -0.75 4.62 4.56 6at1A1 PHE 286 HB2 -0.20 0.06 0.06 -0.04 3.15 3.02 6at1A1 PHE 286 HB3 -0.09 0.06 0.01 -0.04 3.06 2.99 6at1A1 PHE 286 HD2 -0.03 0.06 -0.01 -0.04 7.28 7.27 6at1A1 PHE 286 HE2 0.09 0.00 -0.03 -0.04 7.38 7.41 6at1A1 PHE 286 HZ 0.07 -0.01 -0.03 -0.04 7.32 7.31 6at1A1 GLN 287 H -0.41 0.12 -0.25 -0.55 8.47 7.39 6at1A1 GLN 287 HA -0.23 0.06 0.30 -0.75 4.36 3.74 6at1A1 GLN 287 HB2 -1.46 0.14 0.08 -0.04 2.15 0.87 6at1A1 GLN 287 HB3 -0.69 0.05 -0.02 -0.04 2.02 1.32 6at1A1 GLN 287 HG2 -2.66 0.13 0.04 -0.04 2.40 -0.14 6at1A1 GLN 287 HG3 -0.71 -0.00 0.02 -0.04 2.39 1.66 6at1A1 GLN 287 HE21 -0.22 -0.03 -0.04 -0.04 6.97 6.64 6at1A1 GLN 287 HE22 -0.30 -0.00 -0.07 -0.04 7.69 7.27 6at1A1 GLN 288 H -0.19 0.41 -0.28 -0.55 8.47 7.87 6at1A1 GLN 288 HA 0.13 0.03 0.43 -0.75 4.36 4.19 6at1A1 GLN 288 HB2 0.16 0.09 0.09 -0.04 2.15 2.45 6at1A1 GLN 288 HB3 0.05 0.18 0.24 -0.04 2.02 2.45 6at1A1 GLN 288 HG2 0.11 0.00 -0.24 -0.04 2.40 2.24 6at1A1 GLN 288 HG3 0.17 0.01 -0.08 -0.04 2.39 2.46 6at1A1 GLN 288 HE21 0.23 -0.12 -0.24 -0.04 6.97 6.79 6at1A1 GLN 288 HE22 0.23 0.02 -0.17 -0.04 7.69 7.73 6at1A1 ALA 289 H 0.04 0.44 -0.09 -0.55 8.40 8.24 6at1A1 ALA 289 HA 0.05 -0.03 0.30 -0.75 4.34 3.90 6at1A1 ALA 289 HB3 0.09 0.03 0.14 -0.04 1.41 1.63 6at1A1 GLY 290 H 0.02 0.45 -0.32 -0.55 8.43 8.03 6at1A1 GLY 290 HA2 -0.06 0.01 0.59 -0.51 4.01 4.04 6at1A1 GLY 290 HA3 0.01 0.10 0.29 -0.51 4.01 3.90 6at1A1 ASN 291 H 0.11 0.52 0.01 -0.55 8.53 8.62 6at1A1 ASN 291 HA 0.36 0.03 0.45 -0.75 4.76 4.85 6at1A1 ASN 291 HB2 0.25 0.17 0.18 -0.04 2.88 3.44 6at1A1 ASN 291 HB3 0.59 -0.11 0.10 -0.04 2.79 3.33 6at1A1 ASN 291 HD21 0.27 0.03 -0.06 -0.04 7.03 7.23 6at1A1 ASN 291 HD22 0.45 -0.08 -0.13 -0.04 7.74 7.94 6at1A1 GLY 292 H -0.00 0.32 -0.70 -0.55 8.43 7.50 6at1A1 GLY 292 HA2 -0.05 -0.05 0.38 -0.51 4.01 3.78 6at1A1 GLY 292 HA3 -0.07 0.10 0.24 -0.51 4.01 3.76 6at1A1 ILE 293 H -0.28 0.50 -0.23 -0.55 8.25 7.69 6at1A1 ILE 293 HA -0.22 0.03 0.32 -0.75 4.18 3.55 6at1A1 ILE 293 HB -1.05 0.12 0.18 -0.04 1.89 1.10 6at1A1 ILE 293 HG12 -0.24 0.08 0.16 -0.04 1.49 1.45 6at1A1 ILE 293 HG13 -0.24 0.02 0.07 -0.04 1.21 1.02 6at1A1 ILE 293 HG23 -0.29 -0.00 -0.12 -0.04 0.93 0.48 6at1A1 ILE 293 HD13 -0.11 -0.04 0.06 -0.04 0.88 0.75 6at1A1 PHE 294 H -0.68 0.25 -0.14 -0.55 8.34 7.21 6at1A1 PHE 294 HA -0.06 0.07 -0.02 -0.75 4.62 3.85 6at1A1 PHE 294 HB2 -0.23 0.03 -0.01 -0.04 3.15 2.90 6at1A1 PHE 294 HB3 -0.14 0.13 0.05 -0.04 3.06 3.06 6at1A1 PHE 294 HD2 0.11 -0.01 -0.08 -0.04 7.28 7.26 6at1A1 PHE 294 HE2 0.07 0.03 -0.08 -0.04 7.38 7.36 6at1A1 PHE 294 HZ 0.05 0.01 -0.02 -0.04 7.32 7.32 6at1A1 ALA 295 H -0.08 0.49 -0.30 -0.55 8.40 7.97 6at1A1 ALA 295 HA -0.18 0.06 0.39 -0.75 4.34 3.85 6at1A1 ALA 295 HB3 -0.06 -0.00 -0.02 -0.04 1.41 1.29 6at1A1 ARG 296 H -0.15 0.71 -0.11 -0.55 8.46 8.36 6at1A1 ARG 296 HA -0.10 -0.07 0.28 -0.75 4.34 3.70 6at1A1 ARG 296 HB2 -0.22 0.20 0.13 -0.04 1.90 1.97 6at1A1 ARG 296 HB3 -0.31 -0.07 0.03 -0.04 1.80 1.40 6at1A1 ARG 296 HG2 -0.61 -0.14 -0.01 -0.04 1.67 0.86 6at1A1 ARG 296 HG3 -0.29 0.06 0.08 -0.04 1.67 1.48 6at1A1 ARG 296 HD2 -0.42 0.09 -0.23 -0.04 3.22 2.62 6at1A1 ARG 296 HD3 -1.59 -0.09 -0.08 -0.04 3.22 1.43 6at1A1 GLN 297 H -0.05 0.68 -0.21 -0.55 8.47 8.35 6at1A1 GLN 297 HA 0.03 0.02 0.24 -0.75 4.36 3.90 6at1A1 GLN 297 HB2 0.06 0.05 0.01 -0.04 2.15 2.22 6at1A1 GLN 297 HB3 0.05 0.00 -0.13 -0.04 2.02 1.91 6at1A1 GLN 297 HG2 0.02 0.03 -0.08 -0.04 2.40 2.33 6at1A1 GLN 297 HG3 -0.03 0.03 -0.11 -0.04 2.39 2.23 6at1A1 GLN 297 HE21 0.23 0.10 -0.18 -0.04 6.97 7.07 6at1A1 GLN 297 HE22 0.31 -0.10 -0.27 -0.04 7.69 7.59 6at1A1 ALA 298 H -0.01 0.58 -0.25 -0.55 8.40 8.17 6at1A1 ALA 298 HA 0.01 -0.01 0.28 -0.75 4.34 3.87 6at1A1 ALA 298 HB3 -0.05 0.05 0.18 -0.04 1.41 1.55 6at1A1 LEU 299 H 0.00 0.44 -0.31 -0.55 8.37 7.95 6at1A1 LEU 299 HA 0.04 -0.05 0.17 -0.75 4.35 3.75 6at1A1 LEU 299 HB2 0.01 0.15 0.10 -0.04 1.64 1.86 6at1A1 LEU 299 HB3 0.08 0.09 0.07 -0.04 1.64 1.83 6at1A1 LEU 299 HG 0.07 0.02 -0.06 -0.04 1.64 1.64 6at1A1 LEU 299 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.84 6at1A1 LEU 299 HD23 0.09 -0.03 -0.08 -0.04 0.89 0.82 6at1A1 LEU 300 H 0.06 0.57 -0.12 -0.55 8.37 8.33 6at1A1 LEU 300 HA 0.07 -0.03 0.32 -0.75 4.35 3.95 6at1A1 LEU 300 HB2 0.06 0.13 0.03 -0.04 1.64 1.82 6at1A1 LEU 300 HB3 0.05 0.00 -0.11 -0.04 1.64 1.54 6at1A1 LEU 300 HG 0.15 -0.02 -0.03 -0.04 1.64 1.70 6at1A1 LEU 300 HD13 0.10 -0.00 -0.21 -0.04 0.93 0.78 6at1A1 LEU 300 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.80 6at1A1 ALA 301 H 0.04 0.65 -0.24 -0.55 8.40 8.31 6at1A1 ALA 301 HA 0.04 0.03 0.30 -0.75 4.34 3.96 6at1A1 ALA 301 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 6at1A1 LEU 302 H 0.04 0.55 0.00 -0.55 8.37 8.42 6at1A1 LEU 302 HA 0.08 0.11 0.33 -0.75 4.35 4.12 6at1A1 LEU 302 HB2 0.05 0.05 0.03 -0.04 1.64 1.73 6at1A1 LEU 302 HB3 0.06 -0.15 -0.09 -0.04 1.64 1.42 6at1A1 LEU 302 HG 0.03 0.16 0.05 -0.04 1.64 1.84 6at1A1 LEU 302 HD13 0.03 -0.03 -0.14 -0.04 0.93 0.75 6at1A1 LEU 302 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 6at1A1 VAL 303 H 0.05 0.59 -0.08 -0.55 8.24 8.26 6at1A1 VAL 303 HA -0.00 -0.02 0.43 -0.75 4.13 3.79 6at1A1 VAL 303 HB 0.04 0.13 0.13 -0.04 2.12 2.38 6at1A1 VAL 303 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.80 6at1A1 VAL 303 HG23 0.02 -0.05 0.04 -0.04 0.95 0.92 6at1A1 LEU 304 H 0.06 0.47 -0.27 -0.55 8.37 8.08 6at1A1 LEU 304 HA 0.04 0.13 0.87 -0.75 4.35 4.64 6at1A1 LEU 304 HB2 0.05 0.24 0.08 -0.04 1.64 1.98 6at1A1 LEU 304 HB3 0.06 -0.06 0.11 -0.04 1.64 1.71 6at1A1 LEU 304 HG 0.03 -0.10 -0.09 -0.04 1.64 1.45 6at1A1 LEU 304 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 6at1A1 LEU 304 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 6at1A1 ASN 305 H 0.15 0.50 -0.15 -0.55 8.53 8.49 6at1A1 ASN 305 HA 0.12 0.12 1.06 -0.75 4.76 5.30 6at1A1 ASN 305 HB2 0.06 0.26 0.08 -0.04 2.88 3.24 6at1A1 ASN 305 HB3 0.02 -0.08 -0.13 -0.04 2.79 2.56 6at1A1 ASN 305 HD21 0.03 0.07 0.11 -0.04 7.03 7.19 6at1A1 ASN 305 HD22 0.02 -0.14 0.16 -0.04 7.74 7.73 6at1A1 ARG 306 H -0.10 0.15 0.11 -0.55 8.46 8.07 6at1A1 ARG 306 HA -1.17 0.04 0.39 -0.75 4.34 2.85 6at1A1 ARG 306 HB2 -0.42 0.03 0.16 -0.04 1.90 1.63 6at1A1 ARG 306 HB3 -0.23 -0.02 0.12 -0.04 1.80 1.62 6at1A1 ARG 306 HG2 -0.28 0.02 -0.05 -0.04 1.67 1.31 6at1A1 ARG 306 HG3 -0.80 -0.00 0.10 -0.04 1.67 0.92 6at1A1 ARG 306 HD2 -0.25 0.02 0.03 -0.04 3.22 2.98 6at1A1 ARG 306 HD3 -0.15 -0.03 0.01 -0.04 3.22 3.01 6at1A1 ASP 307 H -0.08 0.31 -0.08 -0.55 8.40 7.99 6at1A1 ASP 307 HA -0.05 0.12 0.73 -0.75 4.63 4.68 6at1A1 ASP 307 HB2 -0.05 -0.05 -0.08 -0.04 2.71 2.49 6at1A1 ASP 307 HB3 -0.03 0.00 -0.08 -0.04 2.70 2.55 6at1A1 LEU 308 H -0.01 0.16 0.07 -0.55 8.37 8.05 6at1A1 LEU 308 HA 0.00 0.21 0.75 -0.75 4.35 4.56 6at1A1 LEU 308 HB2 0.01 -0.05 0.10 -0.04 1.64 1.66 6at1A1 LEU 308 HB3 0.01 -0.03 -0.09 -0.04 1.64 1.48 6at1A1 LEU 308 HG 0.02 -0.05 -0.08 -0.04 1.64 1.49 6at1A1 LEU 308 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 6at1A1 LEU 308 HD23 0.03 0.01 -0.41 -0.04 0.89 0.47 6at1A1 VAL 309 H -0.00 0.28 0.07 -0.55 8.24 8.04 6at1A1 VAL 309 HA -0.00 0.11 0.88 -0.75 4.13 4.36 6at1A1 VAL 309 HB -0.00 0.03 0.15 -0.04 2.12 2.25 6at1A1 VAL 309 HG13 -0.00 0.00 -0.06 -0.04 0.97 0.87 6at1A1 VAL 309 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.82 6at1A1 LEU 310 H 0.00 0.12 -0.05 -0.55 8.37 7.90 6at1A1 LEU 310 HA 0.00 0.13 0.13 -0.75 4.35 3.86 6at1A1 LEU 310 HB2 0.00 0.02 -0.01 -0.04 1.64 1.61 6at1A1 LEU 310 HB3 0.01 0.13 0.09 -0.04 1.64 1.82 6at1A1 LEU 310 HG 0.01 0.06 -0.41 -0.04 1.64 1.25 6at1A1 LEU 310 HD13 0.01 -0.02 -0.24 -0.04 0.93 0.64 6at1A1 LEU 310 HD23 0.01 0.01 -0.10 -0.04 0.89 0.76