============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 19 1.000 0.794 -27.724 47.429 -99.200 -91.000 PHE 22 1.000 -0.980 -22.123 40.104 -99.200 -91.000 HIS 40 0.900 15.592 -29.799 41.882 -99.200 -91.000 TYR 41 0.840 10.160 -25.233 40.711 -99.200 -91.000 TYR 52 0.840 6.120 -26.935 37.910 -99.200 -91.000 PHE 54 1.000 9.314 -22.580 34.013 -99.200 -91.000 PHE 58 1.000 6.281 -11.996 27.974 -99.200 -91.000 HIS 67 0.900 20.925 3.755 29.416 -99.200 -91.000 TYR 69 0.840 17.338 -9.726 30.590 -99.200 -91.000 PHE 81 1.000 7.096 -18.758 28.624 -99.200 -91.000 PHE 88 1.000 11.991 -30.422 30.745 -99.200 -91.000 HIS 97 0.900 4.672 -6.850 31.988 -99.200 -91.000 PHE 117 1.000 3.732 -2.908 41.141 -99.200 -91.000 PHE 142 1.000 -2.451 -0.653 45.235 -99.200 -91.000 PHE 155 1.000 -9.855 -10.289 34.551 -99.200 -91.000 PHE 172 1.000 3.007 -4.215 60.495 -99.200 -91.000 TYR 174 0.840 6.492 5.625 55.386 -99.200 -91.000 PHE 184 1.000 -3.971 -16.768 52.469 -99.200 -91.000 PHE 198 1.000 1.660 -16.963 51.459 -99.200 -91.000 HIS 202 0.900 5.928 -9.640 44.658 -99.200 -91.000 PHE 225 1.000 3.830 -17.007 41.365 -99.200 -91.000 HIS 229 0.900 19.159 -17.797 39.893 -99.200 -91.000 HIS 234 0.900 28.545 -15.597 44.510 -99.200 -91.000 PHE 251 1.000 9.071 -24.600 50.298 -99.200 -91.000 PHE 265 1.000 -7.154 -31.392 60.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6uA1 MET 1 HA 0.01 -0.07 0.20 -0.75 4.52 3.90 1x6uA1 MET 1 HB2 0.01 -0.06 0.05 -0.04 2.15 2.10 1x6uA1 MET 1 HB3 0.01 -0.01 0.10 -0.04 2.03 2.09 1x6uA1 MET 1 HG2 0.01 -0.06 -0.02 -0.04 2.63 2.51 1x6uA1 MET 1 HG3 0.01 0.04 -0.13 -0.04 2.56 2.44 1x6uA1 MET 1 HE3 0.00 -0.02 -0.03 -0.04 2.10 2.01 1x6uA1 LYS 2 H 0.01 0.04 0.08 -0.55 8.42 8.00 1x6uA1 LYS 2 HA 0.01 0.13 0.72 -0.75 4.32 4.43 1x6uA1 LYS 2 HB2 0.01 0.03 0.07 -0.04 1.87 1.94 1x6uA1 LYS 2 HB3 0.01 -0.02 0.06 -0.04 1.79 1.79 1x6uA1 LYS 2 HG2 0.01 -0.05 0.06 -0.04 1.46 1.43 1x6uA1 LYS 2 HG3 0.01 0.04 -0.16 -0.04 1.46 1.30 1x6uA1 LYS 2 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1x6uA1 LYS 2 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 1x6uA1 LYS 2 HE2 0.01 0.00 -0.12 -0.04 2.99 2.84 1x6uA1 LYS 2 HE3 0.01 0.11 -0.06 -0.04 2.99 3.01 1x6uA1 GLN 3 H 0.01 0.07 0.13 -0.55 8.47 8.13 1x6uA1 GLN 3 HA 0.01 0.19 0.72 -0.75 4.36 4.53 1x6uA1 GLN 3 HB2 0.01 -0.09 0.05 -0.04 2.15 2.09 1x6uA1 GLN 3 HB3 0.02 0.07 0.13 -0.04 2.02 2.19 1x6uA1 GLN 3 HG2 0.01 0.02 0.00 -0.04 2.40 2.40 1x6uA1 GLN 3 HG3 0.02 -0.14 -0.05 -0.04 2.39 2.17 1x6uA1 GLN 3 HE21 0.01 -0.04 -0.09 -0.04 6.97 6.82 1x6uA1 GLN 3 HE22 0.01 0.05 -0.09 -0.04 7.69 7.62 1x6uA1 LYS 4 H 0.01 0.48 0.26 -0.55 8.42 8.61 1x6uA1 LYS 4 HA 0.01 -0.00 0.53 -0.75 4.32 4.10 1x6uA1 LYS 4 HB2 0.01 0.11 0.09 -0.04 1.87 2.04 1x6uA1 LYS 4 HB3 0.01 0.08 -0.02 -0.04 1.79 1.82 1x6uA1 LYS 4 HG2 0.00 -0.06 -0.12 -0.04 1.46 1.25 1x6uA1 LYS 4 HG3 0.01 0.05 -0.22 -0.04 1.46 1.25 1x6uA1 LYS 4 HD2 0.01 -0.07 0.07 -0.04 1.69 1.66 1x6uA1 LYS 4 HD3 0.00 0.01 0.03 -0.04 1.68 1.69 1x6uA1 LYS 4 HE2 0.00 0.06 0.09 -0.04 2.99 3.10 1x6uA1 LYS 4 HE3 0.01 -0.06 0.09 -0.04 2.99 2.99 1x6uA1 VAL 5 H 0.01 0.15 0.22 -0.55 8.24 8.07 1x6uA1 VAL 5 HA 0.02 0.36 1.03 -0.75 4.13 4.78 1x6uA1 VAL 5 HB 0.01 -0.05 0.11 -0.04 2.12 2.15 1x6uA1 VAL 5 HG13 0.01 -0.02 -0.27 -0.04 0.97 0.65 1x6uA1 VAL 5 HG23 0.01 0.03 -0.16 -0.04 0.95 0.79 1x6uA1 VAL 6 H 0.02 0.67 0.24 -0.55 8.24 8.63 1x6uA1 VAL 6 HA 0.01 0.14 0.89 -0.75 4.13 4.41 1x6uA1 VAL 6 HB 0.02 -0.04 0.07 -0.04 2.12 2.13 1x6uA1 VAL 6 HG13 0.00 0.00 -0.21 -0.04 0.97 0.72 1x6uA1 VAL 6 HG23 -0.00 0.05 -0.12 -0.04 0.95 0.84 1x6uA1 SER 7 H 0.00 0.17 0.12 -0.55 8.46 8.21 1x6uA1 SER 7 HA 0.00 0.19 0.91 -0.75 4.49 4.84 1x6uA1 SER 7 HB2 -0.01 0.21 -0.02 -0.04 3.95 4.09 1x6uA1 SER 7 HB3 -0.00 -0.07 -0.00 -0.04 3.93 3.81 1x6uA1 ILE 8 H -0.01 0.59 0.13 -0.55 8.25 8.41 1x6uA1 ILE 8 HA -0.01 0.18 0.83 -0.75 4.18 4.43 1x6uA1 ILE 8 HB -0.05 -0.07 0.14 -0.04 1.89 1.88 1x6uA1 ILE 8 HG12 0.03 0.05 -0.17 -0.04 1.49 1.37 1x6uA1 ILE 8 HG13 0.03 0.03 -0.51 -0.04 1.21 0.71 1x6uA1 ILE 8 HG23 -0.03 0.00 -0.12 -0.04 0.93 0.74 1x6uA1 ILE 8 HD13 0.09 -0.02 -0.17 -0.04 0.88 0.74 1x6uA1 GLY 9 H -0.01 0.23 -0.04 -0.55 8.43 8.06 1x6uA1 GLY 9 HA2 -0.01 0.07 0.31 -0.51 4.01 3.87 1x6uA1 GLY 9 HA3 -0.02 0.06 0.58 -0.51 4.01 4.11 1x6uA1 ASP 10 H -0.02 0.16 0.17 -0.55 8.40 8.17 1x6uA1 ASP 10 HA -0.02 0.10 0.42 -0.75 4.63 4.39 1x6uA1 ASP 10 HB2 -0.02 0.01 0.17 -0.04 2.71 2.83 1x6uA1 ASP 10 HB3 -0.01 -0.02 0.12 -0.04 2.70 2.74 1x6uA1 ILE 11 H -0.03 0.21 -1.06 -0.55 8.25 6.81 1x6uA1 ILE 11 HA -0.04 0.18 0.82 -0.75 4.18 4.38 1x6uA1 ILE 11 HB -0.06 -0.06 0.05 -0.04 1.89 1.78 1x6uA1 ILE 11 HG12 -0.07 0.01 -0.10 -0.04 1.49 1.29 1x6uA1 ILE 11 HG13 -0.06 0.00 0.03 -0.04 1.21 1.14 1x6uA1 ILE 11 HG23 -0.10 -0.00 -0.15 -0.04 0.93 0.64 1x6uA1 ILE 11 HD13 -0.14 -0.02 0.00 -0.04 0.88 0.68 1x6uA1 ASN 12 H -0.03 0.24 0.08 -0.55 8.53 8.27 1x6uA1 ASN 12 HA -0.00 0.13 0.84 -0.75 4.76 4.97 1x6uA1 ASN 12 HB2 -0.01 0.02 0.11 -0.04 2.88 2.96 1x6uA1 ASN 12 HB3 -0.00 0.02 -0.09 -0.04 2.79 2.68 1x6uA1 ASN 12 HD21 -0.01 -0.01 -0.09 -0.04 7.03 6.88 1x6uA1 ASN 12 HD22 -0.01 0.00 -0.05 -0.04 7.74 7.65 1x6uA1 VAL 13 H 0.02 0.53 0.08 -0.55 8.24 8.33 1x6uA1 VAL 13 HA 0.05 0.16 0.68 -0.75 4.13 4.27 1x6uA1 VAL 13 HB 0.08 0.08 0.15 -0.04 2.12 2.39 1x6uA1 VAL 13 HG13 0.18 -0.02 -0.17 -0.04 0.97 0.92 1x6uA1 VAL 13 HG23 0.10 -0.01 -0.12 -0.04 0.95 0.89 1x6uA1 ALA 14 H 0.05 0.40 0.23 -0.55 8.40 8.53 1x6uA1 ALA 14 HA 0.03 0.19 0.59 -0.75 4.34 4.40 1x6uA1 ALA 14 HB3 0.02 0.01 -0.12 -0.04 1.41 1.28 1x6uA1 ASN 15 H 0.02 0.27 0.12 -0.55 8.53 8.40 1x6uA1 ASN 15 HA 0.03 0.05 0.19 -0.75 4.76 4.27 1x6uA1 ASN 15 HB2 0.02 0.02 0.08 -0.04 2.88 2.95 1x6uA1 ASN 15 HB3 0.02 0.08 0.03 -0.04 2.79 2.88 1x6uA1 ASN 15 HD21 0.02 0.17 0.08 -0.04 7.03 7.26 1x6uA1 ASN 15 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 1x6uA1 ASP 16 H 0.02 -0.07 -0.28 -0.55 8.40 7.53 1x6uA1 ASP 16 HA 0.03 0.31 1.03 -0.75 4.63 5.24 1x6uA1 ASP 16 HB2 0.02 0.06 0.12 -0.04 2.71 2.87 1x6uA1 ASP 16 HB3 0.02 -0.01 0.00 -0.04 2.70 2.67 1x6uA1 LEU 17 H 0.03 -0.05 -0.18 -0.55 8.37 7.62 1x6uA1 LEU 17 HA 0.01 0.05 0.49 -0.75 4.35 4.15 1x6uA1 LEU 17 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 1x6uA1 LEU 17 HB3 0.00 0.06 0.17 -0.04 1.64 1.83 1x6uA1 LEU 17 HG 0.01 -0.18 -0.06 -0.04 1.64 1.37 1x6uA1 LEU 17 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.71 1x6uA1 LEU 17 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 1x6uA1 PRO 18 HA 0.06 0.10 0.57 -0.51 4.44 4.65 1x6uA1 PRO 18 HB2 -0.06 -0.02 0.07 -0.04 2.28 2.23 1x6uA1 PRO 18 HB3 -0.02 0.01 0.10 -0.04 2.02 2.06 1x6uA1 PRO 18 HG2 -0.02 -0.02 0.09 -0.04 2.03 2.03 1x6uA1 PRO 18 HG3 -0.00 0.10 0.05 -0.04 2.03 2.13 1x6uA1 PRO 18 HD2 -0.01 0.02 0.22 -0.04 3.68 3.87 1x6uA1 PRO 18 HD3 -0.00 0.13 0.18 -0.04 3.65 3.92 1x6uA1 PHE 19 H 0.27 -0.00 0.13 -0.55 8.34 8.19 1x6uA1 PHE 19 HA 0.03 0.42 0.50 -0.75 4.62 4.81 1x6uA1 PHE 19 HB2 0.04 -0.07 -0.26 -0.04 3.15 2.82 1x6uA1 PHE 19 HB3 0.00 0.00 0.05 -0.04 3.06 3.08 1x6uA1 PHE 19 HD2 0.02 0.16 -0.17 -0.04 7.28 7.26 1x6uA1 PHE 19 HE2 -0.01 -0.08 -0.20 -0.04 7.38 7.04 1x6uA1 PHE 19 HZ -0.05 -0.07 -0.09 -0.04 7.32 7.07 1x6uA1 VAL 20 H 0.18 0.50 0.40 -0.55 8.24 8.77 1x6uA1 VAL 20 HA -0.22 0.14 0.55 -0.75 4.13 3.84 1x6uA1 VAL 20 HB 0.11 -0.10 -0.08 -0.04 2.12 2.01 1x6uA1 VAL 20 HG13 -0.55 -0.03 -0.27 -0.04 0.97 0.08 1x6uA1 VAL 20 HG23 -0.04 0.04 -0.07 -0.04 0.95 0.84 1x6uA1 LEU 21 H -0.17 0.37 -0.08 -0.55 8.37 7.95 1x6uA1 LEU 21 HA 0.31 0.20 0.97 -0.75 4.35 5.08 1x6uA1 LEU 21 HB2 0.16 0.07 -0.07 -0.04 1.64 1.76 1x6uA1 LEU 21 HB3 0.02 0.21 0.18 -0.04 1.64 2.01 1x6uA1 LEU 21 HG 0.03 -0.27 -0.19 -0.04 1.64 1.17 1x6uA1 LEU 21 HD13 0.17 0.00 -0.11 -0.04 0.93 0.96 1x6uA1 LEU 21 HD23 0.10 0.00 -0.09 -0.04 0.89 0.86 1x6uA1 PHE 22 H 0.43 0.63 0.11 -0.55 8.34 8.96 1x6uA1 PHE 22 HA -0.11 0.20 0.81 -0.75 4.62 4.76 1x6uA1 PHE 22 HB2 -0.05 -0.12 0.10 -0.04 3.15 3.03 1x6uA1 PHE 22 HB3 -0.14 0.09 0.08 -0.04 3.06 3.05 1x6uA1 PHE 22 HD2 0.04 0.04 -0.21 -0.04 7.28 7.11 1x6uA1 PHE 22 HE2 0.03 0.03 -0.24 -0.04 7.38 7.17 1x6uA1 PHE 22 HZ 0.02 0.05 -0.22 -0.04 7.32 7.13 1x6uA1 GLY 23 H 0.07 0.13 -0.46 -0.55 8.43 7.62 1x6uA1 GLY 23 HA2 -0.31 0.07 0.52 -0.51 4.01 3.79 1x6uA1 GLY 23 HA3 -0.56 -0.03 0.18 -0.51 4.01 3.10 1x6uA1 GLY 24 H -0.25 0.13 0.09 -0.55 8.43 7.85 1x6uA1 GLY 24 HA2 -0.08 -0.05 0.32 -0.51 4.01 3.69 1x6uA1 GLY 24 HA3 -0.50 0.28 0.85 -0.51 4.01 4.12 1x6uA1 MET 25 H -0.23 0.73 0.41 -0.55 8.47 8.83 1x6uA1 MET 25 HA 0.11 0.13 1.01 -0.75 4.52 5.02 1x6uA1 MET 25 HB2 0.15 -0.07 0.16 -0.04 2.15 2.35 1x6uA1 MET 25 HB3 0.18 0.02 0.06 -0.04 2.03 2.24 1x6uA1 MET 25 HG2 0.28 0.00 0.06 -0.04 2.63 2.93 1x6uA1 MET 25 HG3 0.11 0.02 -0.15 -0.04 2.56 2.50 1x6uA1 MET 25 HE3 0.13 -0.03 -0.07 -0.04 2.10 2.09 1x6uA1 ASN 26 H 0.13 0.11 0.14 -0.55 8.53 8.37 1x6uA1 ASN 26 HA 0.08 0.12 0.48 -0.75 4.76 4.68 1x6uA1 ASN 26 HB2 0.08 -0.00 0.06 -0.04 2.88 2.97 1x6uA1 ASN 26 HB3 0.10 -0.11 0.21 -0.04 2.79 2.95 1x6uA1 ASN 26 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 1x6uA1 ASN 26 HD22 0.02 -0.03 -0.08 -0.04 7.74 7.61 1x6uA1 VAL 27 H 0.13 0.08 0.14 -0.55 8.24 8.04 1x6uA1 VAL 27 HA 0.09 0.22 1.00 -0.75 4.13 4.68 1x6uA1 VAL 27 HB 0.18 -0.05 -0.11 -0.04 2.12 2.10 1x6uA1 VAL 27 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.86 1x6uA1 VAL 27 HG23 0.08 0.02 -0.07 -0.04 0.95 0.93 1x6uA1 LEU 28 H 0.13 0.51 0.19 -0.55 8.37 8.65 1x6uA1 LEU 28 HA 0.15 0.07 0.66 -0.75 4.35 4.49 1x6uA1 LEU 28 HB2 0.12 0.05 0.22 -0.04 1.64 1.99 1x6uA1 LEU 28 HB3 0.07 -0.04 0.06 -0.04 1.64 1.69 1x6uA1 LEU 28 HG 0.17 0.01 -0.27 -0.04 1.64 1.51 1x6uA1 LEU 28 HD13 -0.28 -0.01 -0.12 -0.04 0.93 0.48 1x6uA1 LEU 28 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.79 1x6uA1 GLU 29 H 0.16 0.31 -0.09 -0.55 8.60 8.43 1x6uA1 GLU 29 HA 0.21 0.08 0.35 -0.75 4.29 4.17 1x6uA1 GLU 29 HB2 0.11 -0.08 0.15 -0.04 2.09 2.23 1x6uA1 GLU 29 HB3 0.06 0.03 -0.01 -0.04 1.99 2.02 1x6uA1 GLU 29 HG2 0.11 0.05 0.00 -0.04 2.34 2.46 1x6uA1 GLU 29 HG3 0.19 -0.03 -0.04 -0.04 2.34 2.42 1x6uA1 SER 30 H 0.08 0.19 0.04 -0.55 8.46 8.23 1x6uA1 SER 30 HA 0.05 0.23 0.54 -0.75 4.49 4.55 1x6uA1 SER 30 HB2 0.02 -0.09 0.09 -0.04 3.95 3.92 1x6uA1 SER 30 HB3 0.01 0.25 -0.06 -0.04 3.93 4.09 1x6uA1 ARG 31 H 0.02 0.29 0.16 -0.55 8.46 8.37 1x6uA1 ARG 31 HA 0.02 0.08 0.56 -0.75 4.34 4.25 1x6uA1 ARG 31 HB2 0.01 0.07 0.05 -0.04 1.90 1.99 1x6uA1 ARG 31 HB3 -0.00 0.09 0.11 -0.04 1.80 1.95 1x6uA1 ARG 31 HG2 0.00 0.10 0.05 -0.04 1.67 1.78 1x6uA1 ARG 31 HG3 0.01 -0.09 0.16 -0.04 1.67 1.71 1x6uA1 ARG 31 HD2 0.01 0.06 -0.00 -0.04 3.22 3.24 1x6uA1 ARG 31 HD3 0.01 -0.06 -0.13 -0.04 3.22 3.00 1x6uA1 ASP 32 H 0.02 0.12 -0.10 -0.55 8.40 7.89 1x6uA1 ASP 32 HA 0.02 0.14 0.31 -0.75 4.63 4.35 1x6uA1 ASP 32 HB2 0.01 -0.02 -0.03 -0.04 2.71 2.63 1x6uA1 ASP 32 HB3 0.01 0.08 0.04 -0.04 2.70 2.79 1x6uA1 LEU 33 H 0.03 0.05 -0.76 -0.55 8.37 7.14 1x6uA1 LEU 33 HA 0.00 0.19 0.73 -0.75 4.35 4.51 1x6uA1 LEU 33 HB2 0.01 0.02 -0.03 -0.04 1.64 1.60 1x6uA1 LEU 33 HB3 0.04 -0.00 0.11 -0.04 1.64 1.74 1x6uA1 LEU 33 HG -0.02 0.02 -0.16 -0.04 1.64 1.44 1x6uA1 LEU 33 HD13 -0.14 0.00 0.05 -0.04 0.93 0.80 1x6uA1 LEU 33 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 1x6uA1 ALA 34 H 0.05 0.50 0.17 -0.55 8.40 8.58 1x6uA1 ALA 34 HA 0.15 0.04 0.41 -0.75 4.34 4.19 1x6uA1 ALA 34 HB3 0.07 0.00 0.11 -0.04 1.41 1.56 1x6uA1 MET 35 H 0.02 0.54 0.02 -0.55 8.47 8.50 1x6uA1 MET 35 HA 0.02 0.04 0.26 -0.75 4.52 4.08 1x6uA1 MET 35 HB2 0.06 0.03 -0.02 -0.04 2.15 2.18 1x6uA1 MET 35 HB3 0.17 0.03 -0.08 -0.04 2.03 2.11 1x6uA1 MET 35 HG2 0.05 -0.11 0.06 -0.04 2.63 2.58 1x6uA1 MET 35 HG3 0.04 -0.04 -0.06 -0.04 2.56 2.46 1x6uA1 MET 35 HE3 0.03 0.00 -0.06 -0.04 2.10 2.02 1x6uA1 ARG 36 H 0.02 0.16 -0.56 -0.55 8.46 7.53 1x6uA1 ARG 36 HA 0.01 0.06 0.42 -0.75 4.34 4.08 1x6uA1 ARG 36 HB2 0.00 0.11 0.15 -0.04 1.90 2.12 1x6uA1 ARG 36 HB3 -0.01 0.06 0.14 -0.04 1.80 1.95 1x6uA1 ARG 36 HG2 -0.03 -0.04 -0.12 -0.04 1.67 1.44 1x6uA1 ARG 36 HG3 -0.02 0.00 0.06 -0.04 1.67 1.68 1x6uA1 ARG 36 HD2 -0.02 0.03 0.03 -0.04 3.22 3.21 1x6uA1 ARG 36 HD3 -0.03 -0.04 0.01 -0.04 3.22 3.11 1x6uA1 ILE 37 H 0.02 0.63 -0.12 -0.55 8.25 8.23 1x6uA1 ILE 37 HA 0.03 -0.02 0.46 -0.75 4.18 3.90 1x6uA1 ILE 37 HB 0.23 0.09 0.21 -0.04 1.89 2.38 1x6uA1 ILE 37 HG12 0.02 0.42 0.13 -0.04 1.49 2.02 1x6uA1 ILE 37 HG13 0.08 -0.08 0.01 -0.04 1.21 1.19 1x6uA1 ILE 37 HG23 0.32 -0.03 -0.18 -0.04 0.93 1.00 1x6uA1 ILE 37 HD13 -0.07 -0.03 -0.02 -0.04 0.88 0.72 1x6uA1 CYS 38 H -0.05 0.79 0.09 -0.55 8.50 8.77 1x6uA1 CYS 38 HA 0.14 -0.05 0.33 -0.75 4.58 4.25 1x6uA1 CYS 38 HB2 -1.02 -0.04 0.01 -0.04 2.97 1.87 1x6uA1 CYS 38 HB3 -0.46 0.07 -0.05 -0.04 2.97 2.49 1x6uA1 GLU 39 H -0.14 0.19 -0.98 -0.55 8.60 7.13 1x6uA1 GLU 39 HA -0.57 0.09 0.51 -0.75 4.29 3.56 1x6uA1 GLU 39 HB2 -0.05 0.36 0.17 -0.04 2.09 2.53 1x6uA1 GLU 39 HB3 -0.02 0.02 0.07 -0.04 1.99 2.01 1x6uA1 GLU 39 HG2 0.26 0.02 0.01 -0.04 2.34 2.59 1x6uA1 GLU 39 HG3 0.14 -0.05 -0.03 -0.04 2.34 2.36 1x6uA1 HIS 40 H 0.02 0.40 -0.01 -0.55 8.41 8.28 1x6uA1 HIS 40 HA -0.09 0.07 0.46 -0.75 4.63 4.32 1x6uA1 HIS 40 HB2 -0.11 0.07 0.15 -0.04 3.26 3.33 1x6uA1 HIS 40 HB3 -0.22 0.03 0.12 -0.04 3.20 3.09 1x6uA1 HIS 40 HD2 -0.08 0.00 0.10 -0.04 6.97 6.94 1x6uA1 HIS 40 HE1 -0.09 0.08 -0.13 -0.04 7.75 7.56 1x6uA1 TYR 41 H -0.03 0.40 -0.14 -0.55 8.29 7.97 1x6uA1 TYR 41 HA -0.34 0.01 0.33 -0.75 4.56 3.81 1x6uA1 TYR 41 HB2 -0.17 0.05 0.04 -0.04 3.06 2.93 1x6uA1 TYR 41 HB3 -1.12 0.05 -0.11 -0.04 2.98 1.76 1x6uA1 TYR 41 HD2 -0.13 0.06 -0.14 -0.04 7.15 6.90 1x6uA1 TYR 41 HE2 -0.01 0.06 -0.08 -0.04 6.85 6.79 1x6uA1 VAL 42 H 0.01 0.31 -0.19 -0.55 8.24 7.82 1x6uA1 VAL 42 HA 0.07 0.00 0.31 -0.75 4.13 3.76 1x6uA1 VAL 42 HB -0.09 0.09 0.13 -0.04 2.12 2.21 1x6uA1 VAL 42 HG13 0.10 0.02 -0.08 -0.04 0.97 0.97 1x6uA1 VAL 42 HG23 0.01 0.03 0.09 -0.04 0.95 1.04 1x6uA1 THR 43 H -0.01 0.50 -0.23 -0.55 8.28 7.99 1x6uA1 THR 43 HA 0.03 0.01 0.37 -0.75 4.39 4.05 1x6uA1 THR 43 HB 0.09 0.04 0.16 -0.04 4.32 4.56 1x6uA1 THR 43 HG23 0.05 -0.03 -0.10 -0.04 1.22 1.10 1x6uA1 VAL 44 H -0.05 0.60 -0.17 -0.55 8.24 8.06 1x6uA1 VAL 44 HA -0.02 -0.01 0.41 -0.75 4.13 3.76 1x6uA1 VAL 44 HB -0.17 0.04 0.11 -0.04 2.12 2.06 1x6uA1 VAL 44 HG13 -0.07 -0.04 -0.11 -0.04 0.97 0.71 1x6uA1 VAL 44 HG23 -0.29 0.16 0.08 -0.04 0.95 0.86 1x6uA1 THR 45 H -0.09 0.97 0.07 -0.55 8.28 8.68 1x6uA1 THR 45 HA -0.06 -0.00 0.42 -0.75 4.39 3.99 1x6uA1 THR 45 HB -0.04 0.32 0.03 -0.04 4.32 4.59 1x6uA1 THR 45 HG23 -0.28 0.01 -0.10 -0.04 1.22 0.81 1x6uA1 GLN 46 H -0.00 0.55 0.06 -0.55 8.47 8.53 1x6uA1 GLN 46 HA 0.00 -0.02 0.34 -0.75 4.36 3.93 1x6uA1 GLN 46 HB2 0.02 0.38 0.18 -0.04 2.15 2.69 1x6uA1 GLN 46 HB3 0.02 0.00 0.00 -0.04 2.02 2.00 1x6uA1 GLN 46 HG2 0.03 -0.04 0.00 -0.04 2.40 2.34 1x6uA1 GLN 46 HG3 0.02 -0.04 0.08 -0.04 2.39 2.41 1x6uA1 GLN 46 HE21 0.09 0.06 0.00 -0.04 6.97 7.08 1x6uA1 GLN 46 HE22 0.06 -0.05 -0.02 -0.04 7.69 7.64 1x6uA1 LYS 47 H -0.00 0.46 -0.33 -0.55 8.42 7.99 1x6uA1 LYS 47 HA -0.00 0.01 0.49 -0.75 4.32 4.06 1x6uA1 LYS 47 HB2 0.01 -0.07 0.11 -0.04 1.87 1.88 1x6uA1 LYS 47 HB3 0.00 0.09 0.17 -0.04 1.79 2.02 1x6uA1 LYS 47 HG2 -0.00 0.04 -0.34 -0.04 1.46 1.12 1x6uA1 LYS 47 HG3 0.00 -0.05 0.05 -0.04 1.46 1.42 1x6uA1 LYS 47 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 1x6uA1 LYS 47 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1x6uA1 LYS 47 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 1x6uA1 LYS 47 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1x6uA1 LEU 48 H -0.02 0.53 -0.09 -0.55 8.37 8.24 1x6uA1 LEU 48 HA -0.01 0.10 0.85 -0.75 4.35 4.53 1x6uA1 LEU 48 HB2 -0.03 0.12 0.12 -0.04 1.64 1.81 1x6uA1 LEU 48 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.52 1x6uA1 LEU 48 HG -0.01 -0.02 -0.06 -0.04 1.64 1.51 1x6uA1 LEU 48 HD13 -0.00 -0.04 -0.13 -0.04 0.93 0.72 1x6uA1 LEU 48 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1x6uA1 GLY 49 H -0.03 0.57 -0.06 -0.55 8.43 8.37 1x6uA1 GLY 49 HA2 -0.04 -0.01 0.25 -0.51 4.01 3.70 1x6uA1 GLY 49 HA3 -0.04 0.06 0.54 -0.51 4.01 4.06 1x6uA1 ILE 50 H -0.07 0.20 -0.03 -0.55 8.25 7.81 1x6uA1 ILE 50 HA -0.21 0.29 0.91 -0.75 4.18 4.41 1x6uA1 ILE 50 HB -0.13 -0.16 0.03 -0.04 1.89 1.59 1x6uA1 ILE 50 HG12 -0.14 -0.10 -0.11 -0.04 1.49 1.10 1x6uA1 ILE 50 HG13 -0.20 0.19 -0.21 -0.04 1.21 0.95 1x6uA1 ILE 50 HG23 -0.51 0.13 -0.08 -0.04 0.93 0.42 1x6uA1 ILE 50 HD13 -0.05 -0.06 -0.52 -0.04 0.88 0.21 1x6uA1 PRO 51 HA -0.08 0.04 0.42 -0.51 4.44 4.31 1x6uA1 PRO 51 HB2 -0.18 -0.11 0.03 -0.04 2.28 1.97 1x6uA1 PRO 51 HB3 -0.13 -0.01 0.07 -0.04 2.02 1.91 1x6uA1 PRO 51 HG2 -0.13 0.15 -0.05 -0.04 2.03 1.97 1x6uA1 PRO 51 HG3 -0.10 0.02 0.01 -0.04 2.03 1.92 1x6uA1 PRO 51 HD2 -0.32 0.36 0.14 -0.04 3.68 3.83 1x6uA1 PRO 51 HD3 -0.18 0.19 0.09 -0.04 3.65 3.71 1x6uA1 TYR 52 H -0.06 0.20 0.21 -0.55 8.29 8.09 1x6uA1 TYR 52 HA -0.24 0.27 0.75 -0.75 4.56 4.58 1x6uA1 TYR 52 HB2 -0.10 0.16 -0.14 -0.04 3.06 2.94 1x6uA1 TYR 52 HB3 -0.08 -0.01 -0.00 -0.04 2.98 2.85 1x6uA1 TYR 52 HD2 -0.12 0.14 -0.02 -0.04 7.15 7.11 1x6uA1 TYR 52 HE2 -0.23 0.03 -0.15 -0.04 6.85 6.46 1x6uA1 VAL 53 H -0.40 0.54 0.26 -0.55 8.24 8.09 1x6uA1 VAL 53 HA -0.49 0.14 0.97 -0.75 4.13 4.00 1x6uA1 VAL 53 HB -0.44 -0.07 0.10 -0.04 2.12 1.67 1x6uA1 VAL 53 HG13 -0.12 0.01 -0.28 -0.04 0.97 0.54 1x6uA1 VAL 53 HG23 -0.43 -0.01 -0.25 -0.04 0.95 0.22 1x6uA1 PHE 54 H -0.86 0.09 0.06 -0.55 8.34 7.07 1x6uA1 PHE 54 HA -0.27 0.05 0.36 -0.75 4.62 4.00 1x6uA1 PHE 54 HB2 -0.17 -0.03 0.08 -0.04 3.15 2.99 1x6uA1 PHE 54 HB3 -0.13 0.08 0.02 -0.04 3.06 2.99 1x6uA1 PHE 54 HD2 0.18 -0.01 -0.12 -0.04 7.28 7.29 1x6uA1 PHE 54 HE2 0.22 -0.07 -0.14 -0.04 7.38 7.35 1x6uA1 PHE 54 HZ 0.12 -0.10 -0.06 -0.04 7.32 7.24 1x6uA1 LYS 55 H -1.04 0.14 0.46 -0.55 8.42 7.42 1x6uA1 LYS 55 HA -0.30 0.25 0.96 -0.75 4.32 4.48 1x6uA1 LYS 55 HB2 -0.16 -0.01 0.05 -0.04 1.87 1.71 1x6uA1 LYS 55 HB3 -0.37 0.18 -0.21 -0.04 1.79 1.35 1x6uA1 LYS 55 HG2 -0.73 0.02 -0.15 -0.04 1.46 0.56 1x6uA1 LYS 55 HG3 -0.37 -0.17 -0.21 -0.04 1.46 0.67 1x6uA1 LYS 55 HD2 -0.06 0.06 -0.34 -0.04 1.69 1.31 1x6uA1 LYS 55 HD3 0.15 -0.06 -0.17 -0.04 1.68 1.56 1x6uA1 LYS 55 HE2 0.36 -0.10 -0.18 -0.04 2.99 3.03 1x6uA1 LYS 55 HE3 -0.00 0.19 -0.15 -0.04 2.99 2.99 1x6uA1 ALA 56 H -0.05 0.54 0.31 -0.55 8.40 8.65 1x6uA1 ALA 56 HA -0.02 0.36 0.49 -0.75 4.34 4.41 1x6uA1 ALA 56 HB3 0.20 -0.01 -0.19 -0.04 1.41 1.37 1x6uA1 SER 57 H 0.10 0.60 0.32 -0.55 8.46 8.93 1x6uA1 SER 57 HA 0.04 0.07 0.96 -0.75 4.49 4.81 1x6uA1 SER 57 HB2 0.04 -0.01 0.20 -0.04 3.95 4.14 1x6uA1 SER 57 HB3 -0.04 0.13 0.20 -0.04 3.93 4.18 1x6uA1 PHE 58 H -0.35 0.24 0.20 -0.55 8.34 7.87 1x6uA1 PHE 58 HA 0.06 0.13 0.77 -0.75 4.62 4.83 1x6uA1 PHE 58 HB2 0.07 0.00 0.12 -0.04 3.15 3.31 1x6uA1 PHE 58 HB3 0.20 0.08 -0.02 -0.04 3.06 3.28 1x6uA1 PHE 58 HD2 0.22 -0.05 -0.31 -0.04 7.28 7.10 1x6uA1 PHE 58 HE2 0.11 -0.00 -0.09 -0.04 7.38 7.35 1x6uA1 PHE 58 HZ 0.14 -0.06 0.02 -0.04 7.32 7.38 1x6uA1 ASP 59 H -0.33 0.13 -0.03 -0.55 8.40 7.62 1x6uA1 ASP 59 HA -0.15 0.21 0.59 -0.75 4.63 4.52 1x6uA1 ASP 59 HB2 -0.78 -0.07 -0.25 -0.04 2.71 1.57 1x6uA1 ASP 59 HB3 -0.47 0.01 -0.17 -0.04 2.70 2.02 1x6uA1 LYS 60 H -0.21 0.27 0.06 -0.55 8.42 7.97 1x6uA1 LYS 60 HA -0.06 0.00 0.70 -0.75 4.32 4.20 1x6uA1 LYS 60 HB2 -0.13 0.38 0.21 -0.04 1.87 2.29 1x6uA1 LYS 60 HB3 -0.05 -0.11 0.03 -0.04 1.79 1.62 1x6uA1 LYS 60 HG2 -0.06 0.14 -0.43 -0.04 1.46 1.06 1x6uA1 LYS 60 HG3 -0.06 0.03 -0.13 -0.04 1.46 1.26 1x6uA1 LYS 60 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 1x6uA1 LYS 60 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1x6uA1 LYS 60 HE2 0.06 -0.00 0.01 -0.04 2.99 3.01 1x6uA1 LYS 60 HE3 0.03 -0.15 0.10 -0.04 2.99 2.94 1x6uA1 ALA 61 H -0.08 0.13 0.08 -0.55 8.40 7.98 1x6uA1 ALA 61 HA -0.11 0.27 0.89 -0.75 4.34 4.64 1x6uA1 ALA 61 HB3 -0.10 0.00 0.03 -0.04 1.41 1.31 1x6uA1 ASN 62 H 0.00 0.03 -0.05 -0.55 8.53 7.96 1x6uA1 ASN 62 HA -0.06 0.28 0.84 -0.75 4.76 5.07 1x6uA1 ASN 62 HB2 0.01 0.02 0.02 -0.04 2.88 2.88 1x6uA1 ASN 62 HB3 -0.13 0.04 0.12 -0.04 2.79 2.78 1x6uA1 ASN 62 HD21 0.02 -0.04 -0.09 -0.04 7.03 6.88 1x6uA1 ASN 62 HD22 -0.22 0.11 -0.10 -0.04 7.74 7.49 1x6uA1 ARG 63 H -0.03 0.08 -0.46 -0.55 8.46 7.50 1x6uA1 ARG 63 HA 0.00 0.04 0.38 -0.75 4.34 4.01 1x6uA1 ARG 63 HB2 -0.00 0.11 -0.20 -0.04 1.90 1.77 1x6uA1 ARG 63 HB3 0.02 0.01 0.01 -0.04 1.80 1.79 1x6uA1 ARG 63 HG2 -0.03 -0.18 -0.21 -0.04 1.67 1.20 1x6uA1 ARG 63 HG3 -0.03 0.22 -0.09 -0.04 1.67 1.73 1x6uA1 ARG 63 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 1x6uA1 ARG 63 HD3 0.02 0.04 -0.02 -0.04 3.22 3.22 1x6uA1 SER 64 H 0.01 0.08 0.13 -0.55 8.46 8.13 1x6uA1 SER 64 HA -0.00 0.08 0.61 -0.75 4.49 4.42 1x6uA1 SER 64 HB2 0.01 -0.02 0.00 -0.04 3.95 3.90 1x6uA1 SER 64 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 1x6uA1 SER 65 H 0.01 0.07 0.04 -0.55 8.46 8.04 1x6uA1 SER 65 HA 0.05 -0.06 0.36 -0.75 4.49 4.08 1x6uA1 SER 65 HB2 0.03 -0.03 -0.15 -0.04 3.95 3.77 1x6uA1 SER 65 HB3 0.05 0.36 -0.03 -0.04 3.93 4.26 1x6uA1 ILE 66 H 0.09 0.09 0.09 -0.55 8.25 7.98 1x6uA1 ILE 66 HA -0.01 0.15 0.47 -0.75 4.18 4.04 1x6uA1 ILE 66 HB 0.04 -0.05 0.11 -0.04 1.89 1.95 1x6uA1 ILE 66 HG12 -0.02 0.05 0.02 -0.04 1.49 1.50 1x6uA1 ILE 66 HG13 0.01 -0.05 0.00 -0.04 1.21 1.13 1x6uA1 ILE 66 HG23 -0.13 0.01 -0.08 -0.04 0.93 0.69 1x6uA1 ILE 66 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 1x6uA1 HIS 67 H 0.27 -0.01 -0.13 -0.55 8.41 8.00 1x6uA1 HIS 67 HA 0.02 0.11 0.54 -0.75 4.63 4.55 1x6uA1 HIS 67 HB2 0.01 -0.03 0.15 -0.04 3.26 3.35 1x6uA1 HIS 67 HB3 0.02 0.04 0.14 -0.04 3.20 3.35 1x6uA1 HIS 67 HD2 0.01 0.02 0.01 -0.04 6.97 6.97 1x6uA1 HIS 67 HE1 0.00 0.00 0.00 -0.04 7.75 7.72 1x6uA1 SER 68 H 0.04 0.68 -0.17 -0.55 8.46 8.46 1x6uA1 SER 68 HA 0.09 0.08 0.61 -0.75 4.49 4.53 1x6uA1 SER 68 HB2 0.04 0.15 -0.24 -0.04 3.95 3.86 1x6uA1 SER 68 HB3 0.07 -0.15 0.02 -0.04 3.93 3.83 1x6uA1 TYR 69 H 0.18 0.15 0.06 -0.55 8.29 8.13 1x6uA1 TYR 69 HA 0.01 0.04 0.54 -0.75 4.56 4.40 1x6uA1 TYR 69 HB2 0.02 0.02 0.07 -0.04 3.06 3.13 1x6uA1 TYR 69 HB3 0.02 0.02 0.13 -0.04 2.98 3.10 1x6uA1 TYR 69 HD2 0.03 0.01 -0.05 -0.04 7.15 7.09 1x6uA1 TYR 69 HE2 0.04 -0.01 -0.17 -0.04 6.85 6.67 1x6uA1 ARG 70 H -0.04 0.23 0.27 -0.55 8.46 8.36 1x6uA1 ARG 70 HA -0.13 0.16 0.47 -0.75 4.34 4.08 1x6uA1 ARG 70 HB2 -0.09 -0.02 0.23 -0.04 1.90 1.98 1x6uA1 ARG 70 HB3 -0.11 -0.10 0.04 -0.04 1.80 1.59 1x6uA1 ARG 70 HG2 -0.04 0.15 0.13 -0.04 1.67 1.87 1x6uA1 ARG 70 HG3 -0.04 -0.03 0.11 -0.04 1.67 1.67 1x6uA1 ARG 70 HD2 -0.05 -0.03 0.06 -0.04 3.22 3.16 1x6uA1 ARG 70 HD3 -0.08 -0.11 0.05 -0.04 3.22 3.04 1x6uA1 GLY 71 H -0.45 0.17 0.03 -0.55 8.43 7.62 1x6uA1 GLY 71 HA2 -1.31 0.06 0.11 -0.51 4.01 2.36 1x6uA1 GLY 71 HA3 -0.35 0.11 0.46 -0.51 4.01 3.72 1x6uA1 PRO 72 HA 0.12 0.04 0.41 -0.51 4.44 4.50 1x6uA1 PRO 72 HB2 0.12 -0.01 0.12 -0.04 2.28 2.48 1x6uA1 PRO 72 HB3 0.08 0.02 -0.02 -0.04 2.02 2.06 1x6uA1 PRO 72 HG2 0.11 -0.03 0.16 -0.04 2.03 2.24 1x6uA1 PRO 72 HG3 0.19 0.16 0.13 -0.04 2.03 2.46 1x6uA1 PRO 72 HD2 0.06 0.07 0.13 -0.04 3.68 3.90 1x6uA1 PRO 72 HD3 0.03 0.10 0.11 -0.04 3.65 3.85 1x6uA1 GLY 73 H 0.18 0.51 -0.07 -0.55 8.43 8.50 1x6uA1 GLY 73 HA2 0.13 0.04 0.30 -0.51 4.01 3.97 1x6uA1 GLY 73 HA3 0.07 0.18 0.86 -0.51 4.01 4.61 1x6uA1 LEU 74 H 0.09 0.19 0.15 -0.55 8.37 8.26 1x6uA1 LEU 74 HA -0.77 0.11 0.49 -0.75 4.35 3.42 1x6uA1 LEU 74 HB2 0.06 0.00 0.14 -0.04 1.64 1.80 1x6uA1 LEU 74 HB3 -0.02 -0.01 0.17 -0.04 1.64 1.74 1x6uA1 LEU 74 HG -0.03 0.00 0.04 -0.04 1.64 1.61 1x6uA1 LEU 74 HD13 -0.06 0.02 -0.26 -0.04 0.93 0.59 1x6uA1 LEU 74 HD23 -0.47 -0.00 0.05 -0.04 0.89 0.42 1x6uA1 GLU 75 H -0.03 0.10 -0.04 -0.55 8.60 8.09 1x6uA1 GLU 75 HA -0.05 0.14 0.41 -0.75 4.29 4.04 1x6uA1 GLU 75 HB2 -0.01 0.00 0.10 -0.04 2.09 2.14 1x6uA1 GLU 75 HB3 -0.00 0.01 0.05 -0.04 1.99 2.00 1x6uA1 GLU 75 HG2 -0.01 0.02 0.08 -0.04 2.34 2.39 1x6uA1 GLU 75 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 1x6uA1 GLU 76 H -0.01 0.09 -0.44 -0.55 8.60 7.68 1x6uA1 GLU 76 HA -0.01 0.20 0.80 -0.75 4.29 4.53 1x6uA1 GLU 76 HB2 0.01 -0.00 -0.03 -0.04 2.09 2.03 1x6uA1 GLU 76 HB3 0.03 0.17 -0.11 -0.04 1.99 2.03 1x6uA1 GLU 76 HG2 0.03 0.05 0.02 -0.04 2.34 2.40 1x6uA1 GLU 76 HG3 0.02 -0.04 -0.03 -0.04 2.34 2.25 1x6uA1 GLY 77 H -0.06 0.27 -0.30 -0.55 8.43 7.80 1x6uA1 GLY 77 HA2 -0.06 0.07 0.56 -0.51 4.01 4.07 1x6uA1 GLY 77 HA3 0.00 0.10 0.34 -0.51 4.01 3.95 1x6uA1 MET 78 H -0.12 0.50 0.02 -0.55 8.47 8.33 1x6uA1 MET 78 HA 0.33 0.06 0.33 -0.75 4.52 4.50 1x6uA1 MET 78 HB2 -0.02 0.03 0.03 -0.04 2.15 2.15 1x6uA1 MET 78 HB3 0.05 0.05 0.00 -0.04 2.03 2.08 1x6uA1 MET 78 HG2 -0.22 0.19 0.17 -0.04 2.63 2.73 1x6uA1 MET 78 HG3 -0.08 -0.01 -0.04 -0.04 2.56 2.39 1x6uA1 MET 78 HE3 -0.05 -0.04 -0.13 -0.04 2.10 1.84 1x6uA1 LYS 79 H -0.03 0.14 -0.59 -0.55 8.42 7.39 1x6uA1 LYS 79 HA 0.01 0.07 0.36 -0.75 4.32 4.00 1x6uA1 LYS 79 HB2 -0.02 0.14 -0.02 -0.04 1.87 1.93 1x6uA1 LYS 79 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.71 1x6uA1 LYS 79 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.44 1x6uA1 LYS 79 HG3 -0.01 0.09 0.05 -0.04 1.46 1.55 1x6uA1 LYS 79 HD2 -0.00 0.03 0.06 -0.04 1.69 1.74 1x6uA1 LYS 79 HD3 -0.01 -0.04 0.11 -0.04 1.68 1.70 1x6uA1 LYS 79 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1x6uA1 LYS 79 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1x6uA1 ILE 80 H -0.12 0.35 -0.40 -0.55 8.25 7.54 1x6uA1 ILE 80 HA -0.06 0.00 0.40 -0.75 4.18 3.76 1x6uA1 ILE 80 HB -0.45 0.11 0.03 -0.04 1.89 1.54 1x6uA1 ILE 80 HG12 -0.06 -0.10 0.06 -0.04 1.49 1.35 1x6uA1 ILE 80 HG13 -0.11 0.15 0.22 -0.04 1.21 1.43 1x6uA1 ILE 80 HG23 -0.08 -0.04 -0.04 -0.04 0.93 0.73 1x6uA1 ILE 80 HD13 -0.08 -0.04 0.04 -0.04 0.88 0.76 1x6uA1 PHE 81 H -0.15 0.33 -0.23 -0.55 8.34 7.74 1x6uA1 PHE 81 HA 0.09 -0.00 0.36 -0.75 4.62 4.30 1x6uA1 PHE 81 HB2 0.05 0.15 0.07 -0.04 3.15 3.37 1x6uA1 PHE 81 HB3 0.08 0.06 -0.04 -0.04 3.06 3.12 1x6uA1 PHE 81 HD2 0.13 -0.02 -0.12 -0.04 7.28 7.23 1x6uA1 PHE 81 HE2 0.29 -0.07 -0.20 -0.04 7.38 7.36 1x6uA1 PHE 81 HZ 0.25 0.05 -0.23 -0.04 7.32 7.35 1x6uA1 GLN 82 H 0.11 0.37 -0.28 -0.55 8.47 8.13 1x6uA1 GLN 82 HA 0.08 0.09 0.39 -0.75 4.36 4.16 1x6uA1 GLN 82 HB2 0.03 0.07 0.21 -0.04 2.15 2.42 1x6uA1 GLN 82 HB3 0.03 -0.03 0.07 -0.04 2.02 2.05 1x6uA1 GLN 82 HG2 0.08 0.38 0.18 -0.04 2.40 3.00 1x6uA1 GLN 82 HG3 0.03 -0.11 0.05 -0.04 2.39 2.33 1x6uA1 GLN 82 HE21 0.03 0.03 -0.03 -0.04 6.97 6.95 1x6uA1 GLN 82 HE22 0.03 -0.07 -0.06 -0.04 7.69 7.54 1x6uA1 GLU 83 H 0.02 0.36 -0.06 -0.55 8.60 8.38 1x6uA1 GLU 83 HA -0.00 -0.00 0.29 -0.75 4.29 3.82 1x6uA1 GLU 83 HB2 -0.00 0.00 0.12 -0.04 2.09 2.16 1x6uA1 GLU 83 HB3 0.00 0.09 0.08 -0.04 1.99 2.12 1x6uA1 GLU 83 HG2 -0.02 0.01 -0.25 -0.04 2.34 2.04 1x6uA1 GLU 83 HG3 -0.03 -0.01 0.06 -0.04 2.34 2.32 1x6uA1 LEU 84 H 0.07 0.33 -0.46 -0.55 8.37 7.76 1x6uA1 LEU 84 HA 0.15 0.01 0.48 -0.75 4.35 4.23 1x6uA1 LEU 84 HB2 0.12 0.15 0.07 -0.04 1.64 1.94 1x6uA1 LEU 84 HB3 0.06 -0.03 -0.05 -0.04 1.64 1.57 1x6uA1 LEU 84 HG 0.03 0.08 0.00 -0.04 1.64 1.71 1x6uA1 LEU 84 HD13 -0.02 -0.04 -0.16 -0.04 0.93 0.66 1x6uA1 LEU 84 HD23 0.02 -0.04 -0.10 -0.04 0.89 0.73 1x6uA1 LYS 85 H 0.10 0.67 0.05 -0.55 8.42 8.69 1x6uA1 LYS 85 HA 0.07 -0.00 0.46 -0.75 4.32 4.10 1x6uA1 LYS 85 HB2 0.05 0.13 0.27 -0.04 1.87 2.29 1x6uA1 LYS 85 HB3 0.04 -0.05 0.07 -0.04 1.79 1.80 1x6uA1 LYS 85 HG2 0.07 0.02 0.12 -0.04 1.46 1.63 1x6uA1 LYS 85 HG3 0.12 0.27 0.12 -0.04 1.46 1.92 1x6uA1 LYS 85 HD2 0.07 -0.02 0.01 -0.04 1.69 1.71 1x6uA1 LYS 85 HD3 0.04 -0.06 0.05 -0.04 1.68 1.67 1x6uA1 LYS 85 HE2 0.02 -0.12 0.13 -0.04 2.99 2.98 1x6uA1 LYS 85 HE3 0.01 0.21 0.09 -0.04 2.99 3.26 1x6uA1 GLN 86 H 0.01 0.41 -0.15 -0.55 8.47 8.20 1x6uA1 GLN 86 HA -0.01 0.06 0.42 -0.75 4.36 4.07 1x6uA1 GLN 86 HB2 -0.04 -0.02 -0.00 -0.04 2.15 2.05 1x6uA1 GLN 86 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 1x6uA1 GLN 86 HG2 -0.01 0.13 0.07 -0.04 2.40 2.55 1x6uA1 GLN 86 HG3 -0.06 -0.06 0.20 -0.04 2.39 2.43 1x6uA1 GLN 86 HE21 -0.03 -0.05 0.00 -0.04 6.97 6.85 1x6uA1 GLN 86 HE22 -0.06 0.04 0.02 -0.04 7.69 7.65 1x6uA1 THR 87 H -0.10 0.47 0.02 -0.55 8.28 8.12 1x6uA1 THR 87 HA -0.25 -0.03 0.32 -0.75 4.39 3.67 1x6uA1 THR 87 HB -0.53 0.02 0.07 -0.04 4.32 3.85 1x6uA1 THR 87 HG23 -0.79 -0.03 0.01 -0.04 1.22 0.36 1x6uA1 PHE 88 H 0.01 0.38 -0.50 -0.55 8.34 7.68 1x6uA1 PHE 88 HA 0.00 0.22 1.13 -0.75 4.62 5.21 1x6uA1 PHE 88 HB2 -0.02 0.08 -0.02 -0.04 3.15 3.15 1x6uA1 PHE 88 HB3 0.02 -0.06 -0.02 -0.04 3.06 2.96 1x6uA1 PHE 88 HD2 -0.02 0.01 -0.01 -0.04 7.28 7.21 1x6uA1 PHE 88 HE2 -0.02 -0.08 -0.05 -0.04 7.38 7.18 1x6uA1 PHE 88 HZ -0.01 -0.06 -0.08 -0.04 7.32 7.12 1x6uA1 GLY 89 H 0.07 0.77 0.21 -0.55 8.43 8.93 1x6uA1 GLY 89 HA2 0.04 0.04 0.45 -0.51 4.01 4.02 1x6uA1 GLY 89 HA3 0.05 -0.02 0.44 -0.51 4.01 3.97 1x6uA1 VAL 90 H 0.07 0.17 0.07 -0.55 8.24 8.00 1x6uA1 VAL 90 HA -0.01 0.20 0.86 -0.75 4.13 4.42 1x6uA1 VAL 90 HB -0.13 -0.03 0.09 -0.04 2.12 2.01 1x6uA1 VAL 90 HG13 0.10 0.04 -0.20 -0.04 0.97 0.87 1x6uA1 VAL 90 HG23 0.04 -0.02 -0.19 -0.04 0.95 0.73 1x6uA1 LYS 91 H -0.13 0.22 0.24 -0.55 8.42 8.20 1x6uA1 LYS 91 HA -0.04 0.15 0.74 -0.75 4.32 4.41 1x6uA1 LYS 91 HB2 -0.15 0.03 0.14 -0.04 1.87 1.85 1x6uA1 LYS 91 HB3 -0.08 -0.03 0.05 -0.04 1.79 1.69 1x6uA1 LYS 91 HG2 -0.06 0.07 -0.03 -0.04 1.46 1.40 1x6uA1 LYS 91 HG3 -0.04 0.02 -0.02 -0.04 1.46 1.37 1x6uA1 LYS 91 HD2 -0.05 -0.05 -0.10 -0.04 1.69 1.45 1x6uA1 LYS 91 HD3 -0.10 0.07 0.13 -0.04 1.68 1.74 1x6uA1 LYS 91 HE2 -0.04 0.02 0.04 -0.04 2.99 2.97 1x6uA1 LYS 91 HE3 -0.06 0.18 0.10 -0.04 2.99 3.17 1x6uA1 ILE 92 H -0.05 0.12 0.23 -0.55 8.25 8.00 1x6uA1 ILE 92 HA -0.00 0.37 0.89 -0.75 4.18 4.69 1x6uA1 ILE 92 HB -0.08 0.03 0.10 -0.04 1.89 1.90 1x6uA1 ILE 92 HG12 0.44 -0.08 -0.08 -0.04 1.49 1.72 1x6uA1 ILE 92 HG13 0.46 0.01 -0.14 -0.04 1.21 1.50 1x6uA1 ILE 92 HG23 -0.80 -0.02 -0.34 -0.04 0.93 -0.27 1x6uA1 ILE 92 HD13 0.12 0.01 -0.41 -0.04 0.88 0.55 1x6uA1 ILE 93 H -0.12 0.62 0.29 -0.55 8.25 8.49 1x6uA1 ILE 93 HA -0.06 0.37 0.99 -0.75 4.18 4.73 1x6uA1 ILE 93 HB 0.06 -0.06 -0.04 -0.04 1.89 1.81 1x6uA1 ILE 93 HG12 0.07 -0.16 -0.39 -0.04 1.49 0.96 1x6uA1 ILE 93 HG13 0.04 0.33 -0.17 -0.04 1.21 1.37 1x6uA1 ILE 93 HG23 -0.02 0.07 0.06 -0.04 0.93 0.99 1x6uA1 ILE 93 HD13 0.17 -0.03 -0.19 -0.04 0.88 0.79 1x6uA1 THR 94 H -0.04 0.48 0.23 -0.55 8.28 8.40 1x6uA1 THR 94 HA 0.03 0.11 0.71 -0.75 4.39 4.48 1x6uA1 THR 94 HB -0.21 0.03 -0.23 -0.04 4.32 3.87 1x6uA1 THR 94 HG23 0.13 -0.00 -0.21 -0.04 1.22 1.10 1x6uA1 ASP 95 H -0.00 0.09 0.15 -0.55 8.40 8.08 1x6uA1 ASP 95 HA -0.03 0.20 0.83 -0.75 4.63 4.88 1x6uA1 ASP 95 HB2 -0.19 0.10 -0.01 -0.04 2.71 2.57 1x6uA1 ASP 95 HB3 -0.06 0.00 -0.06 -0.04 2.70 2.54 1x6uA1 VAL 96 H -0.07 0.51 0.31 -0.55 8.24 8.44 1x6uA1 VAL 96 HA 0.17 0.11 0.91 -0.75 4.13 4.57 1x6uA1 VAL 96 HB 0.16 -0.15 0.02 -0.04 2.12 2.11 1x6uA1 VAL 96 HG13 0.14 0.03 -0.16 -0.04 0.97 0.94 1x6uA1 VAL 96 HG23 0.05 0.04 -0.19 -0.04 0.95 0.80 1x6uA1 HIS 97 H 0.25 -0.04 0.17 -0.55 8.41 8.24 1x6uA1 HIS 97 HA 0.05 0.30 1.05 -0.75 4.63 5.27 1x6uA1 HIS 97 HB2 0.04 -0.04 0.01 -0.04 3.26 3.23 1x6uA1 HIS 97 HB3 0.04 0.03 0.01 -0.04 3.20 3.23 1x6uA1 HIS 97 HD2 0.03 -0.00 -0.07 -0.04 6.97 6.88 1x6uA1 HIS 97 HE1 -0.26 0.05 -0.22 -0.04 7.75 7.28 1x6uA1 GLU 98 H 0.17 -0.03 0.19 -0.55 8.60 8.38 1x6uA1 GLU 98 HA 0.08 0.33 0.98 -0.75 4.29 4.93 1x6uA1 GLU 98 HB2 0.09 -0.13 0.12 -0.04 2.09 2.14 1x6uA1 GLU 98 HB3 0.06 0.05 0.10 -0.04 1.99 2.17 1x6uA1 GLU 98 HG2 0.11 -0.11 -0.13 -0.04 2.34 2.17 1x6uA1 GLU 98 HG3 0.06 0.03 0.00 -0.04 2.34 2.40 1x6uA1 PRO 99 HA 0.05 0.14 0.36 -0.51 4.44 4.47 1x6uA1 PRO 99 HB2 0.03 -0.00 0.05 -0.04 2.28 2.32 1x6uA1 PRO 99 HB3 0.02 0.13 -0.02 -0.04 2.02 2.11 1x6uA1 PRO 99 HG2 0.03 0.05 0.01 -0.04 2.03 2.08 1x6uA1 PRO 99 HG3 0.03 -0.00 -0.05 -0.04 2.03 1.97 1x6uA1 PRO 99 HD2 0.04 0.10 0.20 -0.04 3.68 3.98 1x6uA1 PRO 99 HD3 0.05 0.22 0.25 -0.04 3.65 4.13 1x6uA1 SER 100 H 0.05 0.04 -0.26 -0.55 8.46 7.74 1x6uA1 SER 100 HA 0.03 0.15 0.44 -0.75 4.49 4.36 1x6uA1 SER 100 HB2 0.03 0.06 0.03 -0.04 3.95 4.03 1x6uA1 SER 100 HB3 0.03 0.01 0.08 -0.04 3.93 4.01 1x6uA1 GLN 101 H 0.08 0.11 -0.09 -0.55 8.47 8.02 1x6uA1 GLN 101 HA 0.06 0.02 0.36 -0.75 4.36 4.04 1x6uA1 GLN 101 HB2 0.15 0.12 0.15 -0.04 2.15 2.52 1x6uA1 GLN 101 HB3 0.20 0.02 0.02 -0.04 2.02 2.22 1x6uA1 GLN 101 HG2 0.14 0.01 0.09 -0.04 2.40 2.60 1x6uA1 GLN 101 HG3 0.12 -0.03 0.12 -0.04 2.39 2.57 1x6uA1 GLN 101 HE21 0.53 0.02 0.02 -0.04 6.97 7.50 1x6uA1 GLN 101 HE22 0.43 -0.01 0.05 -0.04 7.69 8.12 1x6uA1 ALA 102 H 0.07 0.23 -0.49 -0.55 8.40 7.67 1x6uA1 ALA 102 HA 0.07 -0.04 0.29 -0.75 4.34 3.91 1x6uA1 ALA 102 HB3 0.06 0.03 0.01 -0.04 1.41 1.47 1x6uA1 GLN 103 H 0.04 0.21 -0.02 -0.55 8.47 8.15 1x6uA1 GLN 103 HA 0.03 0.08 0.45 -0.75 4.36 4.16 1x6uA1 GLN 103 HB2 0.02 0.01 0.15 -0.04 2.15 2.30 1x6uA1 GLN 103 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1x6uA1 GLN 103 HG2 0.02 -0.01 0.01 -0.04 2.40 2.37 1x6uA1 GLN 103 HG3 0.02 -0.02 -0.08 -0.04 2.39 2.26 1x6uA1 GLN 103 HE21 0.02 0.14 0.04 -0.04 6.97 7.13 1x6uA1 GLN 103 HE22 0.01 -0.05 0.01 -0.04 7.69 7.63 1x6uA1 PRO 104 HA 0.00 0.03 0.41 -0.51 4.44 4.37 1x6uA1 PRO 104 HB2 -0.00 0.03 0.16 -0.04 2.28 2.43 1x6uA1 PRO 104 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.99 1x6uA1 PRO 104 HG2 0.02 -0.07 0.03 -0.04 2.03 1.96 1x6uA1 PRO 104 HG3 0.01 0.01 0.07 -0.04 2.03 2.07 1x6uA1 PRO 104 HD2 0.03 0.21 -0.36 -0.04 3.68 3.53 1x6uA1 PRO 104 HD3 0.02 0.07 0.13 -0.04 3.65 3.84 1x6uA1 VAL 105 H 0.02 0.47 -0.14 -0.55 8.24 8.04 1x6uA1 VAL 105 HA -0.01 -0.06 0.37 -0.75 4.13 3.68 1x6uA1 VAL 105 HB 0.06 0.16 -0.01 -0.04 2.12 2.28 1x6uA1 VAL 105 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.84 1x6uA1 VAL 105 HG23 0.05 0.06 0.01 -0.04 0.95 1.03 1x6uA1 ALA 106 H 0.02 0.44 -0.12 -0.55 8.40 8.20 1x6uA1 ALA 106 HA 0.01 0.01 0.32 -0.75 4.34 3.92 1x6uA1 ALA 106 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1x6uA1 ASP 107 H 0.01 0.36 -0.30 -0.55 8.40 7.93 1x6uA1 ASP 107 HA 0.01 0.05 0.47 -0.75 4.63 4.40 1x6uA1 ASP 107 HB2 0.01 0.05 0.19 -0.04 2.71 2.92 1x6uA1 ASP 107 HB3 0.01 -0.08 0.03 -0.04 2.70 2.61 1x6uA1 VAL 108 H 0.01 0.21 0.02 -0.55 8.24 7.92 1x6uA1 VAL 108 HA 0.03 -0.01 0.40 -0.75 4.13 3.79 1x6uA1 VAL 108 HB 0.02 0.02 0.10 -0.04 2.12 2.23 1x6uA1 VAL 108 HG13 0.14 -0.06 -0.01 -0.04 0.97 1.00 1x6uA1 VAL 108 HG23 0.02 0.04 0.06 -0.04 0.95 1.03 1x6uA1 VAL 109 H -0.02 0.85 -0.08 -0.55 8.24 8.44 1x6uA1 VAL 109 HA -0.06 0.18 1.12 -0.75 4.13 4.62 1x6uA1 VAL 109 HB -0.15 0.18 0.05 -0.04 2.12 2.16 1x6uA1 VAL 109 HG13 -0.32 -0.05 -0.25 -0.04 0.97 0.31 1x6uA1 VAL 109 HG23 -0.05 0.07 -0.35 -0.04 0.95 0.58 1x6uA1 ASP 110 H -0.06 0.24 0.27 -0.55 8.40 8.30 1x6uA1 ASP 110 HA -0.02 0.23 0.80 -0.75 4.63 4.89 1x6uA1 ASP 110 HB2 -0.04 -0.04 0.12 -0.04 2.71 2.71 1x6uA1 ASP 110 HB3 -0.03 -0.02 -0.01 -0.04 2.70 2.60 1x6uA1 VAL 111 H -0.03 0.32 0.14 -0.55 8.24 8.12 1x6uA1 VAL 111 HA 0.00 0.25 0.97 -0.75 4.13 4.60 1x6uA1 VAL 111 HB 0.06 -0.09 0.06 -0.04 2.12 2.10 1x6uA1 VAL 111 HG13 0.06 0.05 -0.31 -0.04 0.97 0.73 1x6uA1 VAL 111 HG23 0.07 -0.01 -0.21 -0.04 0.95 0.76 1x6uA1 ILE 112 H -0.01 0.48 0.06 -0.55 8.25 8.23 1x6uA1 ILE 112 HA 0.00 0.11 0.69 -0.75 4.18 4.23 1x6uA1 ILE 112 HB 0.02 -0.13 0.10 -0.04 1.89 1.84 1x6uA1 ILE 112 HG12 -0.00 0.29 0.01 -0.04 1.49 1.74 1x6uA1 ILE 112 HG13 -0.02 -0.14 -0.14 -0.04 1.21 0.87 1x6uA1 ILE 112 HG23 0.02 0.01 -0.14 -0.04 0.93 0.77 1x6uA1 ILE 112 HD13 0.04 -0.00 -0.08 -0.04 0.88 0.79 1x6uA1 GLN 113 H 0.00 0.19 0.26 -0.55 8.47 8.38 1x6uA1 GLN 113 HA -0.06 0.07 0.86 -0.75 4.36 4.48 1x6uA1 GLN 113 HB2 -0.00 0.09 -0.45 -0.04 2.15 1.75 1x6uA1 GLN 113 HB3 -0.03 -0.17 -0.26 -0.04 2.02 1.52 1x6uA1 GLN 113 HG2 -0.09 0.01 -0.34 -0.04 2.40 1.94 1x6uA1 GLN 113 HG3 -0.09 0.08 -0.05 -0.04 2.39 2.29 1x6uA1 GLN 113 HE21 -0.00 -0.01 -0.18 -0.04 6.97 6.73 1x6uA1 GLN 113 HE22 -0.06 -0.08 -0.23 -0.04 7.69 7.28 1x6uA1 LEU 114 H -0.08 0.81 0.28 -0.55 8.37 8.83 1x6uA1 LEU 114 HA -0.02 0.16 0.88 -0.75 4.35 4.62 1x6uA1 LEU 114 HB2 0.07 0.02 -0.06 -0.04 1.64 1.63 1x6uA1 LEU 114 HB3 -0.02 -0.03 0.13 -0.04 1.64 1.68 1x6uA1 LEU 114 HG 0.01 0.08 -0.31 -0.04 1.64 1.38 1x6uA1 LEU 114 HD13 0.06 0.03 -0.14 -0.04 0.93 0.84 1x6uA1 LEU 114 HD23 0.21 0.02 -0.06 -0.04 0.89 1.02 1x6uA1 PRO 115 HA -0.11 0.04 0.41 -0.51 4.44 4.27 1x6uA1 PRO 115 HB2 0.00 -0.07 -0.00 -0.04 2.28 2.17 1x6uA1 PRO 115 HB3 0.00 -0.03 0.06 -0.04 2.02 2.01 1x6uA1 PRO 115 HG2 -0.34 0.16 0.10 -0.04 2.03 1.91 1x6uA1 PRO 115 HG3 -0.21 -0.02 -0.00 -0.04 2.03 1.76 1x6uA1 PRO 115 HD2 -0.06 0.10 0.22 -0.04 3.68 3.89 1x6uA1 PRO 115 HD3 -0.10 0.38 0.35 -0.04 3.65 4.23 1x6uA1 ALA 116 H -0.26 0.13 0.12 -0.55 8.40 7.84 1x6uA1 ALA 116 HA -0.19 0.33 0.43 -0.75 4.34 4.16 1x6uA1 ALA 116 HB3 -0.47 -0.02 -0.02 -0.04 1.41 0.86 1x6uA1 PHE 117 H -0.52 0.10 -0.03 -0.55 8.34 7.34 1x6uA1 PHE 117 HA 0.19 0.07 0.30 -0.75 4.62 4.42 1x6uA1 PHE 117 HB2 0.07 0.00 -0.05 -0.04 3.15 3.13 1x6uA1 PHE 117 HB3 0.08 0.06 0.06 -0.04 3.06 3.22 1x6uA1 PHE 117 HD2 0.11 0.00 0.01 -0.04 7.28 7.37 1x6uA1 PHE 117 HE2 0.11 0.02 0.00 -0.04 7.38 7.46 1x6uA1 PHE 117 HZ 0.11 0.06 -0.00 -0.04 7.32 7.45 1x6uA1 LEU 118 H 0.08 0.13 -0.99 -0.55 8.37 7.05 1x6uA1 LEU 118 HA 0.11 0.15 0.78 -0.75 4.35 4.63 1x6uA1 LEU 118 HB2 0.04 0.12 -0.06 -0.04 1.64 1.71 1x6uA1 LEU 118 HB3 0.07 -0.03 0.09 -0.04 1.64 1.73 1x6uA1 LEU 118 HG 0.17 -0.18 -0.24 -0.04 1.64 1.35 1x6uA1 LEU 118 HD13 0.07 0.03 0.04 -0.04 0.93 1.04 1x6uA1 LEU 118 HD23 0.12 0.04 -0.15 -0.04 0.89 0.86 1x6uA1 ALA 119 H 0.02 0.68 -0.07 -0.55 8.40 8.48 1x6uA1 ALA 119 HA 0.03 0.06 0.32 -0.75 4.34 3.99 1x6uA1 ALA 119 HB3 -0.06 -0.01 0.11 -0.04 1.41 1.42 1x6uA1 ARG 120 H 0.07 0.13 -0.40 -0.55 8.46 7.71 1x6uA1 ARG 120 HA 0.02 0.19 0.63 -0.75 4.34 4.43 1x6uA1 ARG 120 HB2 0.10 0.02 0.03 -0.04 1.90 2.00 1x6uA1 ARG 120 HB3 0.05 -0.02 0.15 -0.04 1.80 1.94 1x6uA1 ARG 120 HG2 0.04 0.03 -0.08 -0.04 1.67 1.62 1x6uA1 ARG 120 HG3 0.04 -0.05 -0.17 -0.04 1.67 1.45 1x6uA1 ARG 120 HD2 0.12 -0.00 -0.06 -0.04 3.22 3.24 1x6uA1 ARG 120 HD3 0.24 0.01 -0.03 -0.04 3.22 3.39 1x6uA1 GLN 121 H 0.03 0.69 -0.57 -0.55 8.47 8.07 1x6uA1 GLN 121 HA 0.02 0.10 0.82 -0.75 4.36 4.55 1x6uA1 GLN 121 HB2 0.04 0.28 0.20 -0.04 2.15 2.63 1x6uA1 GLN 121 HB3 0.03 -0.22 0.11 -0.04 2.02 1.89 1x6uA1 GLN 121 HG2 0.07 -0.02 0.01 -0.04 2.40 2.42 1x6uA1 GLN 121 HG3 0.06 -0.01 0.06 -0.04 2.39 2.45 1x6uA1 GLN 121 HE21 0.04 0.00 -0.04 -0.04 6.97 6.93 1x6uA1 GLN 121 HE22 0.07 -0.02 -0.23 -0.04 7.69 7.46 1x6uA1 THR 122 H -0.01 0.33 0.03 -0.55 8.28 8.08 1x6uA1 THR 122 HA -0.08 0.12 0.29 -0.75 4.39 3.97 1x6uA1 THR 122 HB -0.02 -0.06 0.11 -0.04 4.32 4.31 1x6uA1 THR 122 HG23 -0.05 0.02 -0.04 -0.04 1.22 1.10 1x6uA1 ASP 123 H -0.01 0.10 -0.13 -0.55 8.40 7.82 1x6uA1 ASP 123 HA -0.02 0.11 0.42 -0.75 4.63 4.39 1x6uA1 ASP 123 HB2 0.00 -0.04 0.11 -0.04 2.71 2.74 1x6uA1 ASP 123 HB3 0.00 0.02 -0.00 -0.04 2.70 2.68 1x6uA1 LEU 124 H 0.00 0.13 -0.13 -0.55 8.37 7.83 1x6uA1 LEU 124 HA 0.02 -0.02 0.39 -0.75 4.35 3.99 1x6uA1 LEU 124 HB2 0.04 -0.07 0.04 -0.04 1.64 1.61 1x6uA1 LEU 124 HB3 0.03 0.15 0.06 -0.04 1.64 1.83 1x6uA1 LEU 124 HG 0.05 0.07 -0.28 -0.04 1.64 1.44 1x6uA1 LEU 124 HD13 0.06 -0.06 -0.40 -0.04 0.93 0.49 1x6uA1 LEU 124 HD23 0.04 0.07 -0.11 -0.04 0.89 0.85 1x6uA1 VAL 125 H -0.06 0.34 -0.43 -0.55 8.24 7.54 1x6uA1 VAL 125 HA -0.07 0.08 0.46 -0.75 4.13 3.85 1x6uA1 VAL 125 HB -0.22 0.02 0.08 -0.04 2.12 1.96 1x6uA1 VAL 125 HG13 -1.19 0.01 -0.27 -0.04 0.97 -0.52 1x6uA1 VAL 125 HG23 -0.06 0.03 -0.12 -0.04 0.95 0.76 1x6uA1 GLU 126 H -0.13 0.68 0.12 -0.55 8.60 8.73 1x6uA1 GLU 126 HA -0.13 0.11 0.44 -0.75 4.29 3.95 1x6uA1 GLU 126 HB2 -0.08 0.00 0.15 -0.04 2.09 2.12 1x6uA1 GLU 126 HB3 -0.05 0.04 0.22 -0.04 1.99 2.16 1x6uA1 GLU 126 HG2 -0.02 -0.01 -0.23 -0.04 2.34 2.04 1x6uA1 GLU 126 HG3 -0.04 0.05 0.06 -0.04 2.34 2.36 1x6uA1 ALA 127 H -0.02 0.47 -0.25 -0.55 8.40 8.04 1x6uA1 ALA 127 HA 0.01 0.06 0.51 -0.75 4.34 4.16 1x6uA1 ALA 127 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 1x6uA1 MET 128 H 0.04 0.33 -0.45 -0.55 8.47 7.84 1x6uA1 MET 128 HA 0.09 -0.02 0.58 -0.75 4.52 4.41 1x6uA1 MET 128 HB2 0.22 0.13 0.18 -0.04 2.15 2.65 1x6uA1 MET 128 HB3 0.25 -0.03 -0.06 -0.04 2.03 2.15 1x6uA1 MET 128 HG2 0.09 -0.11 -0.03 -0.04 2.63 2.55 1x6uA1 MET 128 HG3 0.09 0.07 0.00 -0.04 2.56 2.68 1x6uA1 MET 128 HE3 0.06 -0.02 -0.29 -0.04 2.10 1.82 1x6uA1 ALA 129 H 0.04 0.30 -0.26 -0.55 8.40 7.94 1x6uA1 ALA 129 HA 0.26 0.03 0.41 -0.75 4.34 4.28 1x6uA1 ALA 129 HB3 -0.04 0.02 0.14 -0.04 1.41 1.49 1x6uA1 LYS 130 H 0.04 0.18 -0.24 -0.55 8.42 7.85 1x6uA1 LYS 130 HA 0.03 0.12 0.40 -0.75 4.32 4.12 1x6uA1 LYS 130 HB2 0.02 0.03 0.19 -0.04 1.87 2.08 1x6uA1 LYS 130 HB3 0.02 -0.04 0.00 -0.04 1.79 1.73 1x6uA1 LYS 130 HG2 0.01 0.03 0.05 -0.04 1.46 1.51 1x6uA1 LYS 130 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 1x6uA1 LYS 130 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 1x6uA1 LYS 130 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1x6uA1 LYS 130 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1x6uA1 LYS 130 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 1x6uA1 THR 131 H 0.04 0.17 -0.17 -0.55 8.28 7.78 1x6uA1 THR 131 HA 0.03 -0.05 0.27 -0.75 4.39 3.88 1x6uA1 THR 131 HB 0.03 -0.02 0.02 -0.04 4.32 4.30 1x6uA1 THR 131 HG23 0.04 0.02 -0.06 -0.04 1.22 1.18 1x6uA1 GLY 132 H 0.06 0.25 -0.71 -0.55 8.43 7.48 1x6uA1 GLY 132 HA2 0.04 0.05 0.29 -0.51 4.01 3.89 1x6uA1 GLY 132 HA3 0.03 0.04 0.55 -0.51 4.01 4.13 1x6uA1 ALA 133 H 0.03 -0.09 -0.62 -0.55 8.40 7.16 1x6uA1 ALA 133 HA 0.01 0.07 0.46 -0.75 4.34 4.12 1x6uA1 ALA 133 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1x6uA1 VAL 134 H -0.01 0.18 0.26 -0.55 8.24 8.12 1x6uA1 VAL 134 HA -0.03 0.21 0.54 -0.75 4.13 4.10 1x6uA1 VAL 134 HB 0.00 0.01 0.20 -0.04 2.12 2.29 1x6uA1 VAL 134 HG13 0.00 -0.02 -0.19 -0.04 0.97 0.73 1x6uA1 VAL 134 HG23 0.00 -0.02 0.09 -0.04 0.95 0.99 1x6uA1 ILE 135 H -0.11 0.56 0.39 -0.55 8.25 8.55 1x6uA1 ILE 135 HA -0.11 0.19 0.86 -0.75 4.18 4.38 1x6uA1 ILE 135 HB -0.43 -0.07 -0.03 -0.04 1.89 1.32 1x6uA1 ILE 135 HG12 -0.14 -0.04 -0.27 -0.04 1.49 1.00 1x6uA1 ILE 135 HG13 -0.12 0.18 -0.53 -0.04 1.21 0.69 1x6uA1 ILE 135 HG23 -0.46 -0.04 -0.25 -0.04 0.93 0.14 1x6uA1 ILE 135 HD13 -0.53 -0.01 -0.22 -0.04 0.88 0.08 1x6uA1 ASN 136 H -0.12 0.21 0.06 -0.55 8.53 8.13 1x6uA1 ASN 136 HA -0.14 0.25 0.88 -0.75 4.76 4.99 1x6uA1 ASN 136 HB2 -0.09 0.10 -0.14 -0.04 2.88 2.70 1x6uA1 ASN 136 HB3 -0.09 -0.10 0.11 -0.04 2.79 2.67 1x6uA1 ASN 136 HD21 -0.25 -0.07 -0.28 -0.04 7.03 6.38 1x6uA1 ASN 136 HD22 -0.12 -0.02 -0.21 -0.04 7.74 7.35 1x6uA1 VAL 137 H -0.15 0.84 0.19 -0.55 8.24 8.57 1x6uA1 VAL 137 HA -0.11 0.12 0.84 -0.75 4.13 4.22 1x6uA1 VAL 137 HB -0.11 0.05 0.13 -0.04 2.12 2.15 1x6uA1 VAL 137 HG13 -0.06 -0.02 -0.26 -0.04 0.97 0.59 1x6uA1 VAL 137 HG23 -0.14 -0.00 -0.16 -0.04 0.95 0.61 1x6uA1 LYS 138 H -0.14 0.52 0.13 -0.55 8.42 8.38 1x6uA1 LYS 138 HA -0.20 0.03 0.46 -0.75 4.32 3.85 1x6uA1 LYS 138 HB2 -0.21 -0.09 0.05 -0.04 1.87 1.58 1x6uA1 LYS 138 HB3 -0.28 -0.02 -0.09 -0.04 1.79 1.36 1x6uA1 LYS 138 HG2 -0.20 0.15 -0.08 -0.04 1.46 1.29 1x6uA1 LYS 138 HG3 -0.22 -0.13 -0.08 -0.04 1.46 1.00 1x6uA1 LYS 138 HD2 -0.34 0.01 -0.19 -0.04 1.69 1.12 1x6uA1 LYS 138 HD3 -0.48 0.02 -0.19 -0.04 1.68 1.00 1x6uA1 LYS 138 HE2 -0.35 0.03 -0.16 -0.04 2.99 2.46 1x6uA1 LYS 138 HE3 -0.50 -0.03 -0.21 -0.04 2.99 2.21 1x6uA1 LYS 139 H -0.16 1.08 0.43 -0.55 8.42 9.21 1x6uA1 LYS 139 HA -0.17 0.09 0.52 -0.75 4.32 4.00 1x6uA1 LYS 139 HB2 -0.12 0.00 0.04 -0.04 1.87 1.76 1x6uA1 LYS 139 HB3 -0.13 -0.12 0.29 -0.04 1.79 1.79 1x6uA1 LYS 139 HG2 -0.18 0.25 -0.32 -0.04 1.46 1.16 1x6uA1 LYS 139 HG3 -0.15 -0.03 -0.14 -0.04 1.46 1.10 1x6uA1 LYS 139 HD2 -0.12 -0.02 -0.08 -0.04 1.69 1.42 1x6uA1 LYS 139 HD3 -0.14 -0.17 -0.02 -0.04 1.68 1.32 1x6uA1 LYS 139 HE2 -0.13 0.06 -0.21 -0.04 2.99 2.67 1x6uA1 LYS 139 HE3 -0.15 -0.16 -0.02 -0.04 2.99 2.61 1x6uA1 PRO 140 HA -0.40 -0.05 0.33 -0.51 4.44 3.81 1x6uA1 PRO 140 HB2 -1.04 -0.03 -0.03 -0.04 2.28 1.13 1x6uA1 PRO 140 HB3 -1.12 -0.03 0.01 -0.04 2.02 0.85 1x6uA1 PRO 140 HG2 -0.34 0.01 0.05 -0.04 2.03 1.71 1x6uA1 PRO 140 HG3 -0.29 0.05 0.15 -0.04 2.03 1.90 1x6uA1 PRO 140 HD2 -0.28 0.04 0.12 -0.04 3.68 3.52 1x6uA1 PRO 140 HD3 -0.21 0.37 0.33 -0.04 3.65 4.09 1x6uA1 GLN 141 H -0.21 0.07 0.16 -0.55 8.47 7.94 1x6uA1 GLN 141 HA -0.11 0.43 0.65 -0.75 4.36 4.57 1x6uA1 GLN 141 HB2 0.03 -0.06 0.06 -0.04 2.15 2.14 1x6uA1 GLN 141 HB3 -0.06 0.09 0.07 -0.04 2.02 2.09 1x6uA1 GLN 141 HG2 0.14 -0.14 0.10 -0.04 2.40 2.46 1x6uA1 GLN 141 HG3 0.21 0.00 -0.18 -0.04 2.39 2.38 1x6uA1 GLN 141 HE21 0.15 0.01 -0.03 -0.04 6.97 7.05 1x6uA1 GLN 141 HE22 0.15 -0.02 -0.05 -0.04 7.69 7.73 1x6uA1 PHE 142 H -0.42 -0.01 -0.31 -0.55 8.34 7.05 1x6uA1 PHE 142 HA -0.00 0.20 0.82 -0.75 4.62 4.88 1x6uA1 PHE 142 HB2 0.01 0.03 0.17 -0.04 3.15 3.32 1x6uA1 PHE 142 HB3 0.02 -0.01 0.02 -0.04 3.06 3.05 1x6uA1 PHE 142 HD2 0.02 -0.02 -0.07 -0.04 7.28 7.18 1x6uA1 PHE 142 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.30 1x6uA1 PHE 142 HZ 0.04 0.05 -0.05 -0.04 7.32 7.31 1x6uA1 VAL 143 H -0.25 0.44 -0.43 -0.55 8.24 7.45 1x6uA1 VAL 143 HA -0.04 0.14 0.87 -0.75 4.13 4.36 1x6uA1 VAL 143 HB -0.29 0.09 -0.07 -0.04 2.12 1.82 1x6uA1 VAL 143 HG13 -0.09 0.04 -0.16 -0.04 0.97 0.72 1x6uA1 VAL 143 HG23 -0.49 -0.03 -0.21 -0.04 0.95 0.17 1x6uA1 SER 144 H -0.04 0.11 0.07 -0.55 8.46 8.06 1x6uA1 SER 144 HA -0.06 0.20 0.54 -0.75 4.49 4.41 1x6uA1 SER 144 HB2 -0.04 0.02 0.06 -0.04 3.95 3.94 1x6uA1 SER 144 HB3 -0.02 0.06 0.05 -0.04 3.93 3.98 1x6uA1 PRO 145 HA -0.09 0.11 0.36 -0.51 4.44 4.31 1x6uA1 PRO 145 HB2 -0.09 0.06 -0.03 -0.04 2.28 2.18 1x6uA1 PRO 145 HB3 -0.14 0.05 0.14 -0.04 2.02 2.03 1x6uA1 PRO 145 HG2 -0.08 -0.00 0.07 -0.04 2.03 1.98 1x6uA1 PRO 145 HG3 -0.12 0.00 0.10 -0.04 2.03 1.96 1x6uA1 PRO 145 HD2 -0.08 0.08 0.23 -0.04 3.68 3.87 1x6uA1 PRO 145 HD3 -0.12 0.19 0.18 -0.04 3.65 3.86 1x6uA1 GLY 146 H -0.05 0.09 -0.38 -0.55 8.43 7.54 1x6uA1 GLY 146 HA2 -0.03 0.20 0.40 -0.51 4.01 4.07 1x6uA1 GLY 146 HA3 -0.03 0.04 0.28 -0.51 4.01 3.79 1x6uA1 GLN 147 H -0.04 0.50 -0.56 -0.55 8.47 7.82 1x6uA1 GLN 147 HA -0.02 0.18 0.88 -0.75 4.36 4.64 1x6uA1 GLN 147 HB2 -0.04 0.15 -0.00 -0.04 2.15 2.22 1x6uA1 GLN 147 HB3 -0.02 -0.04 0.14 -0.04 2.02 2.06 1x6uA1 GLN 147 HG2 -0.02 -0.09 -0.18 -0.04 2.40 2.07 1x6uA1 GLN 147 HG3 -0.01 -0.06 0.02 -0.04 2.39 2.29 1x6uA1 GLN 147 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.90 1x6uA1 GLN 147 HE22 -0.01 -0.07 -0.22 -0.04 7.69 7.34 1x6uA1 MET 148 H -0.04 0.40 -0.12 -0.55 8.47 8.16 1x6uA1 MET 148 HA -0.03 0.05 0.47 -0.75 4.52 4.26 1x6uA1 MET 148 HB2 -0.03 0.17 0.05 -0.04 2.15 2.29 1x6uA1 MET 148 HB3 -0.03 0.01 0.07 -0.04 2.03 2.04 1x6uA1 MET 148 HG2 -0.07 0.01 -0.02 -0.04 2.63 2.51 1x6uA1 MET 148 HG3 -0.07 0.01 -0.02 -0.04 2.56 2.44 1x6uA1 MET 148 HE3 -0.08 0.01 -0.11 -0.04 2.10 1.89 1x6uA1 GLY 149 H -0.01 0.06 -0.67 -0.55 8.43 7.27 1x6uA1 GLY 149 HA2 0.00 0.26 0.45 -0.51 4.01 4.22 1x6uA1 GLY 149 HA3 0.00 0.10 0.24 -0.51 4.01 3.84 1x6uA1 ASN 150 H 0.00 0.21 -0.14 -0.55 8.53 8.06 1x6uA1 ASN 150 HA 0.01 0.06 0.37 -0.75 4.76 4.45 1x6uA1 ASN 150 HB2 0.00 0.08 0.09 -0.04 2.88 3.02 1x6uA1 ASN 150 HB3 0.00 -0.00 0.01 -0.04 2.79 2.76 1x6uA1 ASN 150 HD21 -0.00 -0.00 0.07 -0.04 7.03 7.06 1x6uA1 ASN 150 HD22 -0.00 0.11 0.12 -0.04 7.74 7.93 1x6uA1 ILE 151 H 0.02 0.18 -0.29 -0.55 8.25 7.60 1x6uA1 ILE 151 HA 0.07 0.05 0.34 -0.75 4.18 3.89 1x6uA1 ILE 151 HB 0.04 0.06 0.02 -0.04 1.89 1.96 1x6uA1 ILE 151 HG12 0.02 0.01 -0.07 -0.04 1.49 1.41 1x6uA1 ILE 151 HG13 0.05 0.10 -0.05 -0.04 1.21 1.27 1x6uA1 ILE 151 HG23 0.20 0.02 -0.25 -0.04 0.93 0.86 1x6uA1 ILE 151 HD13 -0.00 -0.04 -0.06 -0.04 0.88 0.73 1x6uA1 VAL 152 H 0.06 0.36 -0.24 -0.55 8.24 7.87 1x6uA1 VAL 152 HA 0.12 0.03 0.29 -0.75 4.13 3.82 1x6uA1 VAL 152 HB 0.03 0.12 0.10 -0.04 2.12 2.33 1x6uA1 VAL 152 HG13 0.02 -0.00 -0.06 -0.04 0.97 0.89 1x6uA1 VAL 152 HG23 0.00 0.09 0.04 -0.04 0.95 1.04 1x6uA1 ASP 153 H 0.05 0.44 -0.38 -0.55 8.40 7.96 1x6uA1 ASP 153 HA 0.04 0.05 0.41 -0.75 4.63 4.38 1x6uA1 ASP 153 HB2 0.02 0.09 0.23 -0.04 2.71 3.00 1x6uA1 ASP 153 HB3 0.01 -0.08 -0.02 -0.04 2.70 2.58 1x6uA1 LYS 154 H 0.02 0.77 0.09 -0.55 8.42 8.74 1x6uA1 LYS 154 HA -0.05 -0.06 0.33 -0.75 4.32 3.79 1x6uA1 LYS 154 HB2 -0.08 0.13 0.10 -0.04 1.87 1.98 1x6uA1 LYS 154 HB3 -0.17 -0.08 0.03 -0.04 1.79 1.52 1x6uA1 LYS 154 HG2 -0.05 -0.07 0.04 -0.04 1.46 1.34 1x6uA1 LYS 154 HG3 -0.02 0.08 0.10 -0.04 1.46 1.58 1x6uA1 LYS 154 HD2 -0.02 -0.06 -0.05 -0.04 1.69 1.52 1x6uA1 LYS 154 HD3 -0.03 0.02 -0.13 -0.04 1.68 1.50 1x6uA1 LYS 154 HE2 -0.10 0.02 -0.04 -0.04 2.99 2.83 1x6uA1 LYS 154 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.85 1x6uA1 PHE 155 H 0.15 0.28 -0.95 -0.55 8.34 7.27 1x6uA1 PHE 155 HA -0.00 -0.02 0.56 -0.75 4.62 4.41 1x6uA1 PHE 155 HB2 -0.01 0.10 0.04 -0.04 3.15 3.24 1x6uA1 PHE 155 HB3 -0.01 0.10 -0.13 -0.04 3.06 2.99 1x6uA1 PHE 155 HD2 -0.01 0.14 -0.14 -0.04 7.28 7.22 1x6uA1 PHE 155 HE2 -0.01 -0.02 -0.20 -0.04 7.38 7.10 1x6uA1 PHE 155 HZ -0.01 -0.07 -0.12 -0.04 7.32 7.08 1x6uA1 LYS 156 H 0.11 0.44 0.12 -0.55 8.42 8.53 1x6uA1 LYS 156 HA 0.07 0.24 0.30 -0.75 4.32 4.18 1x6uA1 LYS 156 HB2 0.05 0.02 0.14 -0.04 1.87 2.04 1x6uA1 LYS 156 HB3 0.04 0.02 0.24 -0.04 1.79 2.05 1x6uA1 LYS 156 HG2 0.02 -0.03 -0.36 -0.04 1.46 1.05 1x6uA1 LYS 156 HG3 0.03 0.00 -0.05 -0.04 1.46 1.40 1x6uA1 LYS 156 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1x6uA1 LYS 156 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.56 1x6uA1 LYS 156 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1x6uA1 LYS 156 HE3 0.02 0.03 -0.03 -0.04 2.99 2.96 1x6uA1 GLU 157 H 0.02 0.43 -0.13 -0.55 8.60 8.38 1x6uA1 GLU 157 HA 0.01 0.01 0.34 -0.75 4.29 3.89 1x6uA1 GLU 157 HB2 -0.02 0.11 0.02 -0.04 2.09 2.16 1x6uA1 GLU 157 HB3 -0.02 -0.05 -0.05 -0.04 1.99 1.83 1x6uA1 GLU 157 HG2 -0.00 -0.04 0.00 -0.04 2.34 2.26 1x6uA1 GLU 157 HG3 0.00 0.04 -0.00 -0.04 2.34 2.34 1x6uA1 GLY 158 H -0.02 0.31 -0.39 -0.55 8.43 7.79 1x6uA1 GLY 158 HA2 -0.02 -0.04 0.40 -0.51 4.01 3.84 1x6uA1 GLY 158 HA3 -0.03 -0.03 0.35 -0.51 4.01 3.79 1x6uA1 GLY 159 H 0.03 0.40 -1.13 -0.55 8.43 7.18 1x6uA1 GLY 159 HA2 0.03 -0.06 0.31 -0.51 4.01 3.78 1x6uA1 GLY 159 HA3 0.03 0.03 0.55 -0.51 4.01 4.11 1x6uA1 ASN 160 H 0.10 0.19 -0.42 -0.55 8.53 7.85 1x6uA1 ASN 160 HA 0.06 0.10 0.73 -0.75 4.76 4.89 1x6uA1 ASN 160 HB2 0.18 0.12 0.10 -0.04 2.88 3.24 1x6uA1 ASN 160 HB3 0.28 -0.12 -0.03 -0.04 2.79 2.88 1x6uA1 ASN 160 HD21 0.04 0.41 -0.31 -0.04 7.03 7.13 1x6uA1 ASN 160 HD22 0.10 0.02 0.00 -0.04 7.74 7.82 1x6uA1 GLU 161 H 0.03 0.20 0.13 -0.55 8.60 8.41 1x6uA1 GLU 161 HA 0.03 0.18 0.74 -0.75 4.29 4.48 1x6uA1 GLU 161 HB2 0.02 0.04 0.03 -0.04 2.09 2.14 1x6uA1 GLU 161 HB3 0.02 -0.03 0.21 -0.04 1.99 2.14 1x6uA1 GLU 161 HG2 0.03 -0.03 0.04 -0.04 2.34 2.34 1x6uA1 GLU 161 HG3 0.04 0.12 -0.32 -0.04 2.34 2.14 1x6uA1 LYS 162 H -0.01 0.20 -0.14 -0.55 8.42 7.91 1x6uA1 LYS 162 HA -0.02 0.20 0.90 -0.75 4.32 4.66 1x6uA1 LYS 162 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.90 1x6uA1 LYS 162 HB3 -0.00 0.04 0.06 -0.04 1.79 1.84 1x6uA1 LYS 162 HG2 0.00 -0.12 0.03 -0.04 1.46 1.33 1x6uA1 LYS 162 HG3 -0.03 0.03 0.00 -0.04 1.46 1.43 1x6uA1 LYS 162 HD2 0.00 0.58 -0.04 -0.04 1.69 2.19 1x6uA1 LYS 162 HD3 -0.00 -0.15 -0.06 -0.04 1.68 1.42 1x6uA1 LYS 162 HE2 0.00 -0.07 0.05 -0.04 2.99 2.93 1x6uA1 LYS 162 HE3 0.01 0.03 0.07 -0.04 2.99 3.05 1x6uA1 VAL 163 H -0.05 0.28 -0.07 -0.55 8.24 7.86 1x6uA1 VAL 163 HA -0.14 0.20 1.12 -0.75 4.13 4.56 1x6uA1 VAL 163 HB -0.09 0.02 -0.08 -0.04 2.12 1.94 1x6uA1 VAL 163 HG13 -0.19 -0.04 -0.33 -0.04 0.97 0.37 1x6uA1 VAL 163 HG23 -0.24 -0.01 -0.33 -0.04 0.95 0.33 1x6uA1 ILE 164 H -0.13 0.62 0.30 -0.55 8.25 8.49 1x6uA1 ILE 164 HA -0.05 0.31 0.98 -0.75 4.18 4.67 1x6uA1 ILE 164 HB -0.11 -0.00 0.06 -0.04 1.89 1.80 1x6uA1 ILE 164 HG12 0.05 -0.07 -0.17 -0.04 1.49 1.26 1x6uA1 ILE 164 HG13 0.01 0.08 -0.10 -0.04 1.21 1.16 1x6uA1 ILE 164 HG23 -0.15 -0.02 -0.34 -0.04 0.93 0.37 1x6uA1 ILE 164 HD13 0.00 -0.04 -0.36 -0.04 0.88 0.44 1x6uA1 LEU 165 H -0.05 0.78 0.26 -0.55 8.37 8.81 1x6uA1 LEU 165 HA -0.09 0.18 0.97 -0.75 4.35 4.65 1x6uA1 LEU 165 HB2 -0.02 0.01 0.05 -0.04 1.64 1.64 1x6uA1 LEU 165 HB3 -0.05 -0.04 -0.02 -0.04 1.64 1.50 1x6uA1 LEU 165 HG -0.05 0.03 -0.29 -0.04 1.64 1.30 1x6uA1 LEU 165 HD13 -0.02 0.00 -0.12 -0.04 0.93 0.76 1x6uA1 LEU 165 HD23 -0.06 -0.00 -0.10 -0.04 0.89 0.69 1x6uA1 CYS 166 H -0.12 0.67 0.15 -0.55 8.50 8.65 1x6uA1 CYS 166 HA -0.05 0.33 1.03 -0.75 4.58 5.14 1x6uA1 CYS 166 HB2 -0.21 0.03 -0.30 -0.04 2.97 2.45 1x6uA1 CYS 166 HB3 -0.22 -0.09 -0.11 -0.04 2.97 2.51 1x6uA1 ASP 167 H 0.11 0.68 0.37 -0.55 8.40 9.01 1x6uA1 ASP 167 HA -0.06 0.19 0.97 -0.75 4.63 4.98 1x6uA1 ASP 167 HB2 0.03 0.07 -0.04 -0.04 2.71 2.73 1x6uA1 ASP 167 HB3 0.32 0.01 0.10 -0.04 2.70 3.09 1x6uA1 ARG 168 H -0.09 0.37 0.09 -0.55 8.46 8.27 1x6uA1 ARG 168 HA 0.09 0.20 0.72 -0.75 4.34 4.59 1x6uA1 ARG 168 HB2 -0.25 0.06 -0.06 -0.04 1.90 1.61 1x6uA1 ARG 168 HB3 -0.20 -0.06 -0.11 -0.04 1.80 1.39 1x6uA1 ARG 168 HG2 -0.52 -0.09 -0.14 -0.04 1.67 0.88 1x6uA1 ARG 168 HG3 -0.25 -0.03 -0.14 -0.04 1.67 1.21 1x6uA1 ARG 168 HD2 -0.26 0.42 -0.09 -0.04 3.22 3.25 1x6uA1 ARG 168 HD3 -0.19 0.13 -0.28 -0.04 3.22 2.83 1x6uA1 GLY 169 H 0.02 -0.02 -0.09 -0.55 8.43 7.79 1x6uA1 GLY 169 HA2 -0.03 -0.07 0.38 -0.51 4.01 3.78 1x6uA1 GLY 169 HA3 0.02 0.16 0.44 -0.51 4.01 4.13 1x6uA1 ALA 170 H -0.03 0.71 0.41 -0.55 8.40 8.95 1x6uA1 ALA 170 HA -0.02 0.25 1.08 -0.75 4.34 4.90 1x6uA1 ALA 170 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.39 1x6uA1 ASN 171 H 0.05 0.41 0.27 -0.55 8.53 8.71 1x6uA1 ASN 171 HA 0.10 0.22 0.57 -0.75 4.76 4.89 1x6uA1 ASN 171 HB2 0.08 0.02 0.18 -0.04 2.88 3.12 1x6uA1 ASN 171 HB3 0.07 -0.01 -0.01 -0.04 2.79 2.79 1x6uA1 ASN 171 HD21 0.12 -0.09 0.02 -0.04 7.03 7.04 1x6uA1 ASN 171 HD22 0.10 0.17 0.07 -0.04 7.74 8.03 1x6uA1 PHE 172 H 0.18 0.58 0.05 -0.55 8.34 8.59 1x6uA1 PHE 172 HA -0.02 0.10 0.83 -0.75 4.62 4.77 1x6uA1 PHE 172 HB2 -0.00 0.02 -0.22 -0.04 3.15 2.90 1x6uA1 PHE 172 HB3 0.01 -0.02 -0.10 -0.04 3.06 2.90 1x6uA1 PHE 172 HD2 -0.01 0.04 -0.04 -0.04 7.28 7.24 1x6uA1 PHE 172 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 1x6uA1 PHE 172 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.21 1x6uA1 GLY 173 H -0.13 0.11 -0.07 -0.55 8.43 7.79 1x6uA1 GLY 173 HA2 -0.31 -0.00 0.28 -0.51 4.01 3.47 1x6uA1 GLY 173 HA3 -0.28 0.12 0.46 -0.51 4.01 3.81 1x6uA1 TYR 174 H -0.07 0.11 0.12 -0.55 8.29 7.90 1x6uA1 TYR 174 HA 0.01 0.04 0.54 -0.75 4.56 4.39 1x6uA1 TYR 174 HB2 -0.01 0.02 0.12 -0.04 3.06 3.14 1x6uA1 TYR 174 HB3 0.00 0.03 -0.01 -0.04 2.98 2.96 1x6uA1 TYR 174 HD2 -0.01 0.01 0.01 -0.04 7.15 7.12 1x6uA1 TYR 174 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.79 1x6uA1 ASP 175 H 0.18 0.08 0.15 -0.55 8.40 8.26 1x6uA1 ASP 175 HA 0.10 -0.02 0.34 -0.75 4.63 4.30 1x6uA1 ASP 175 HB2 0.08 0.13 -0.04 -0.04 2.71 2.84 1x6uA1 ASP 175 HB3 0.07 0.02 0.13 -0.04 2.70 2.87 1x6uA1 ASN 176 H 0.11 0.15 -0.10 -0.55 8.53 8.15 1x6uA1 ASN 176 HA 0.11 0.06 0.45 -0.75 4.76 4.62 1x6uA1 ASN 176 HB2 0.12 0.21 -0.39 -0.04 2.88 2.77 1x6uA1 ASN 176 HB3 0.18 0.21 -0.16 -0.04 2.79 2.98 1x6uA1 ASN 176 HD21 0.19 -0.06 -0.01 -0.04 7.03 7.12 1x6uA1 ASN 176 HD22 0.31 0.03 -0.04 -0.04 7.74 7.99 1x6uA1 LEU 177 H 0.10 0.26 0.15 -0.55 8.37 8.34 1x6uA1 LEU 177 HA 0.09 0.33 0.98 -0.75 4.35 4.99 1x6uA1 LEU 177 HB2 0.07 0.09 0.00 -0.04 1.64 1.77 1x6uA1 LEU 177 HB3 0.05 -0.03 -0.05 -0.04 1.64 1.58 1x6uA1 LEU 177 HG 0.09 -0.14 -0.37 -0.04 1.64 1.18 1x6uA1 LEU 177 HD13 0.10 -0.00 -0.06 -0.04 0.93 0.92 1x6uA1 LEU 177 HD23 0.06 0.01 -0.26 -0.04 0.89 0.66 1x6uA1 VAL 178 H 0.00 0.61 0.33 -0.55 8.24 8.64 1x6uA1 VAL 178 HA -0.08 0.17 0.79 -0.75 4.13 4.25 1x6uA1 VAL 178 HB -0.45 0.05 -0.11 -0.04 2.12 1.57 1x6uA1 VAL 178 HG13 -0.18 0.02 -0.16 -0.04 0.97 0.60 1x6uA1 VAL 178 HG23 -0.31 0.01 -0.03 -0.04 0.95 0.58 1x6uA1 VAL 179 H -0.06 0.23 0.11 -0.55 8.24 7.98 1x6uA1 VAL 179 HA -0.10 0.03 0.84 -0.75 4.13 4.15 1x6uA1 VAL 179 HB -0.02 0.04 0.10 -0.04 2.12 2.19 1x6uA1 VAL 179 HG13 -0.38 -0.01 -0.21 -0.04 0.97 0.32 1x6uA1 VAL 179 HG23 0.24 0.02 -0.17 -0.04 0.95 1.00 1x6uA1 ASP 180 H -0.21 0.19 0.07 -0.55 8.40 7.91 1x6uA1 ASP 180 HA -0.15 0.18 0.68 -0.75 4.63 4.58 1x6uA1 ASP 180 HB2 -0.14 0.11 0.07 -0.04 2.71 2.72 1x6uA1 ASP 180 HB3 -0.21 -0.03 0.23 -0.04 2.70 2.65 1x6uA1 MET 181 H -0.13 0.38 0.12 -0.55 8.47 8.29 1x6uA1 MET 181 HA -0.10 0.06 0.26 -0.75 4.52 3.98 1x6uA1 MET 181 HB2 -0.04 -0.02 0.06 -0.04 2.15 2.11 1x6uA1 MET 181 HB3 0.04 0.11 0.06 -0.04 2.03 2.19 1x6uA1 MET 181 HG2 -0.05 0.03 0.06 -0.04 2.63 2.63 1x6uA1 MET 181 HG3 -0.01 0.05 -0.01 -0.04 2.56 2.55 1x6uA1 MET 181 HE3 -0.12 0.00 -0.06 -0.04 2.10 1.88 1x6uA1 LEU 182 H -0.14 -0.03 -0.73 -0.55 8.37 6.93 1x6uA1 LEU 182 HA -0.05 0.19 0.57 -0.75 4.35 4.30 1x6uA1 LEU 182 HB2 -0.09 -0.02 -0.01 -0.04 1.64 1.48 1x6uA1 LEU 182 HB3 -0.06 0.02 0.08 -0.04 1.64 1.64 1x6uA1 LEU 182 HG -0.06 -0.07 -0.05 -0.04 1.64 1.43 1x6uA1 LEU 182 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 1x6uA1 LEU 182 HD23 -0.03 0.03 -0.06 -0.04 0.89 0.80 1x6uA1 GLY 183 H -0.35 0.87 -0.03 -0.55 8.43 8.37 1x6uA1 GLY 183 HA2 -0.17 0.01 0.41 -0.51 4.01 3.75 1x6uA1 GLY 183 HA3 -0.34 0.05 0.33 -0.51 4.01 3.54 1x6uA1 PHE 184 H -0.46 0.28 -0.33 -0.55 8.34 7.27 1x6uA1 PHE 184 HA -0.06 0.04 0.33 -0.75 4.62 4.17 1x6uA1 PHE 184 HB2 -0.07 0.12 0.06 -0.04 3.15 3.22 1x6uA1 PHE 184 HB3 -0.05 0.09 -0.02 -0.04 3.06 3.04 1x6uA1 PHE 184 HD2 -0.11 0.13 -0.01 -0.04 7.28 7.26 1x6uA1 PHE 184 HE2 -0.24 -0.04 -0.10 -0.04 7.38 6.96 1x6uA1 PHE 184 HZ -1.02 -0.06 -0.11 -0.04 7.32 6.09 1x6uA1 SER 185 H 0.06 0.21 -0.15 -0.55 8.46 8.03 1x6uA1 SER 185 HA 0.04 0.14 0.49 -0.75 4.49 4.42 1x6uA1 SER 185 HB2 0.01 0.02 0.12 -0.04 3.95 4.06 1x6uA1 SER 185 HB3 0.01 -0.01 0.01 -0.04 3.93 3.90 1x6uA1 ILE 186 H -0.03 0.28 -0.25 -0.55 8.25 7.70 1x6uA1 ILE 186 HA -0.02 0.05 0.41 -0.75 4.18 3.87 1x6uA1 ILE 186 HB -0.07 0.06 0.10 -0.04 1.89 1.94 1x6uA1 ILE 186 HG12 -0.04 0.09 0.03 -0.04 1.49 1.53 1x6uA1 ILE 186 HG13 -0.05 -0.06 -0.01 -0.04 1.21 1.05 1x6uA1 ILE 186 HG23 -0.04 -0.01 -0.31 -0.04 0.93 0.53 1x6uA1 ILE 186 HD13 -0.02 0.00 -0.00 -0.04 0.88 0.82 1x6uA1 MET 187 H -0.02 0.45 -0.30 -0.55 8.47 8.05 1x6uA1 MET 187 HA -0.02 0.05 0.37 -0.75 4.52 4.16 1x6uA1 MET 187 HB2 0.02 0.10 0.12 -0.04 2.15 2.35 1x6uA1 MET 187 HB3 0.00 -0.01 -0.10 -0.04 2.03 1.88 1x6uA1 MET 187 HG2 -0.05 0.03 0.05 -0.04 2.63 2.62 1x6uA1 MET 187 HG3 -0.08 -0.04 0.05 -0.04 2.56 2.45 1x6uA1 MET 187 HE3 -0.06 -0.01 -0.12 -0.04 2.10 1.87 1x6uA1 LYS 188 H 0.03 0.48 -0.13 -0.55 8.42 8.24 1x6uA1 LYS 188 HA 0.02 0.12 0.39 -0.75 4.32 4.09 1x6uA1 LYS 188 HB2 0.02 0.02 0.19 -0.04 1.87 2.05 1x6uA1 LYS 188 HB3 0.02 0.00 0.04 -0.04 1.79 1.81 1x6uA1 LYS 188 HG2 0.04 -0.03 0.04 -0.04 1.46 1.47 1x6uA1 LYS 188 HG3 0.06 0.35 0.08 -0.04 1.46 1.92 1x6uA1 LYS 188 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1x6uA1 LYS 188 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 1x6uA1 LYS 188 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 1x6uA1 LYS 188 HE3 0.06 -0.14 -0.14 -0.04 2.99 2.72 1x6uA1 LYS 189 H 0.01 0.53 -0.12 -0.55 8.42 8.28 1x6uA1 LYS 189 HA 0.00 0.04 0.31 -0.75 4.32 3.92 1x6uA1 LYS 189 HB2 -0.00 0.01 0.11 -0.04 1.87 1.94 1x6uA1 LYS 189 HB3 -0.00 0.10 0.18 -0.04 1.79 2.03 1x6uA1 LYS 189 HG2 -0.00 0.00 -0.43 -0.04 1.46 0.99 1x6uA1 LYS 189 HG3 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1x6uA1 LYS 189 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 1x6uA1 LYS 189 HD3 -0.01 0.03 0.04 -0.04 1.68 1.69 1x6uA1 LYS 189 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1x6uA1 LYS 189 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1x6uA1 VAL 190 H -0.01 0.46 -0.06 -0.55 8.24 8.08 1x6uA1 VAL 190 HA -0.00 0.04 0.43 -0.75 4.13 3.85 1x6uA1 VAL 190 HB -0.01 -0.07 0.13 -0.04 2.12 2.13 1x6uA1 VAL 190 HG13 -0.01 0.09 0.11 -0.04 0.97 1.12 1x6uA1 VAL 190 HG23 -0.01 -0.01 -0.25 -0.04 0.95 0.63 1x6uA1 SER 191 H -0.00 0.38 -0.87 -0.55 8.46 7.43 1x6uA1 SER 191 HA 0.00 0.16 0.84 -0.75 4.49 4.74 1x6uA1 SER 191 HB2 -0.01 -0.07 0.13 -0.04 3.95 3.97 1x6uA1 SER 191 HB3 -0.01 -0.03 -0.05 -0.04 3.93 3.81 1x6uA1 GLY 192 H 0.00 0.27 -0.19 -0.55 8.43 7.97 1x6uA1 GLY 192 HA2 0.00 0.01 0.33 -0.51 4.01 3.84 1x6uA1 GLY 192 HA3 0.01 0.02 0.37 -0.51 4.01 3.90 1x6uA1 ASN 193 H 0.00 0.34 -0.35 -0.55 8.53 7.97 1x6uA1 ASN 193 HA 0.01 0.02 0.29 -0.75 4.76 4.32 1x6uA1 ASN 193 HB2 0.01 0.18 -0.24 -0.04 2.88 2.79 1x6uA1 ASN 193 HB3 0.01 -0.15 0.27 -0.04 2.79 2.88 1x6uA1 ASN 193 HD21 0.01 -0.05 -0.13 -0.04 7.03 6.82 1x6uA1 ASN 193 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.64 1x6uA1 SER 194 H 0.00 0.28 -0.17 -0.55 8.46 8.02 1x6uA1 SER 194 HA 0.00 0.08 0.46 -0.75 4.49 4.27 1x6uA1 SER 194 HB2 -0.01 -0.15 0.02 -0.04 3.95 3.78 1x6uA1 SER 194 HB3 -0.02 0.19 0.15 -0.04 3.93 4.21 1x6uA1 PRO 195 HA 0.02 0.01 0.58 -0.51 4.44 4.53 1x6uA1 PRO 195 HB2 0.03 -0.08 -0.01 -0.04 2.28 2.18 1x6uA1 PRO 195 HB3 0.05 -0.06 -0.12 -0.04 2.02 1.85 1x6uA1 PRO 195 HG2 0.03 0.01 -0.01 -0.04 2.03 2.01 1x6uA1 PRO 195 HG3 0.02 0.24 0.05 -0.04 2.03 2.30 1x6uA1 PRO 195 HD2 -0.01 0.32 0.32 -0.04 3.68 4.26 1x6uA1 PRO 195 HD3 0.00 0.13 0.20 -0.04 3.65 3.94 1x6uA1 VAL 196 H 0.02 0.15 0.23 -0.55 8.24 8.10 1x6uA1 VAL 196 HA 0.02 0.27 1.03 -0.75 4.13 4.69 1x6uA1 VAL 196 HB 0.03 -0.02 0.13 -0.04 2.12 2.22 1x6uA1 VAL 196 HG13 0.23 -0.03 -0.10 -0.04 0.97 1.03 1x6uA1 VAL 196 HG23 0.05 0.07 -0.11 -0.04 0.95 0.92 1x6uA1 ILE 197 H 0.02 0.78 0.39 -0.55 8.25 8.89 1x6uA1 ILE 197 HA 0.03 0.22 0.99 -0.75 4.18 4.66 1x6uA1 ILE 197 HB 0.01 -0.08 -0.35 -0.04 1.89 1.43 1x6uA1 ILE 197 HG12 -0.14 0.23 -0.27 -0.04 1.49 1.28 1x6uA1 ILE 197 HG13 -0.08 -0.18 -0.25 -0.04 1.21 0.66 1x6uA1 ILE 197 HG23 -0.06 0.00 -0.37 -0.04 0.93 0.46 1x6uA1 ILE 197 HD13 -0.44 -0.00 -0.32 -0.04 0.88 0.07 1x6uA1 PHE 198 H 0.15 0.41 0.06 -0.55 8.34 8.41 1x6uA1 PHE 198 HA 0.10 0.14 0.92 -0.75 4.62 5.02 1x6uA1 PHE 198 HB2 -0.20 0.06 -0.01 -0.04 3.15 2.96 1x6uA1 PHE 198 HB3 -0.06 0.05 0.21 -0.04 3.06 3.22 1x6uA1 PHE 198 HD2 0.06 0.10 -0.00 -0.04 7.28 7.40 1x6uA1 PHE 198 HE2 0.07 0.11 -0.18 -0.04 7.38 7.34 1x6uA1 PHE 198 HZ 0.08 0.01 -0.13 -0.04 7.32 7.23 1x6uA1 ASP 199 H 0.15 0.79 0.23 -0.55 8.40 9.01 1x6uA1 ASP 199 HA 0.04 0.15 0.72 -0.75 4.63 4.78 1x6uA1 ASP 199 HB2 -0.32 0.02 -0.09 -0.04 2.71 2.27 1x6uA1 ASP 199 HB3 -0.12 0.04 0.07 -0.04 2.70 2.64 1x6uA1 VAL 200 H -0.42 0.50 0.12 -0.55 8.24 7.89 1x6uA1 VAL 200 HA -0.84 0.06 0.30 -0.75 4.13 2.90 1x6uA1 VAL 200 HB -0.69 0.05 0.05 -0.04 2.12 1.48 1x6uA1 VAL 200 HG13 -0.04 0.06 0.12 -0.04 0.97 1.07 1x6uA1 VAL 200 HG23 -0.06 0.03 -0.13 -0.04 0.95 0.76 1x6uA1 THR 201 H -0.00 0.18 -0.06 -0.55 8.28 7.85 1x6uA1 THR 201 HA -0.00 0.20 0.39 -0.75 4.39 4.21 1x6uA1 THR 201 HB 0.03 -0.04 -0.06 -0.04 4.32 4.21 1x6uA1 THR 201 HG23 -0.00 0.05 0.16 -0.04 1.22 1.39 1x6uA1 HIS 202 H 0.09 0.18 -0.45 -0.55 8.41 7.68 1x6uA1 HIS 202 HA 0.01 0.10 0.59 -0.75 4.63 4.57 1x6uA1 HIS 202 HB2 -0.04 -0.07 -0.09 -0.04 3.26 3.03 1x6uA1 HIS 202 HB3 -0.08 0.09 -0.06 -0.04 3.20 3.11 1x6uA1 HIS 202 HD2 -0.11 -0.01 -0.10 -0.04 6.97 6.71 1x6uA1 HIS 202 HE1 0.03 -0.00 -0.03 -0.04 7.75 7.70 1x6uA1 ALA 203 H 0.05 0.30 -0.35 -0.55 8.40 7.85 1x6uA1 ALA 203 HA 0.09 0.34 0.46 -0.75 4.34 4.47 1x6uA1 ALA 203 HB3 0.18 -0.02 -0.13 -0.04 1.41 1.40 1x6uA1 LEU 204 H 0.07 0.14 -0.72 -0.55 8.37 7.32 1x6uA1 LEU 204 HA 0.06 0.18 0.73 -0.75 4.35 4.56 1x6uA1 LEU 204 HB2 0.03 0.07 0.08 -0.04 1.64 1.78 1x6uA1 LEU 204 HB3 0.03 0.01 0.22 -0.04 1.64 1.85 1x6uA1 LEU 204 HG 0.07 0.01 -0.29 -0.04 1.64 1.38 1x6uA1 LEU 204 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.72 1x6uA1 LEU 204 HD23 0.05 0.01 -0.04 -0.04 0.89 0.87 1x6uA1 GLN 205 H 0.10 0.22 -0.51 -0.55 8.47 7.73 1x6uA1 GLN 205 HA 0.08 0.08 0.19 -0.75 4.36 3.95 1x6uA1 GLN 205 HB2 0.06 0.03 -0.20 -0.04 2.15 1.99 1x6uA1 GLN 205 HB3 0.06 0.01 0.07 -0.04 2.02 2.11 1x6uA1 GLN 205 HG2 0.10 -0.03 -0.05 -0.04 2.40 2.38 1x6uA1 GLN 205 HG3 0.10 0.03 -0.12 -0.04 2.39 2.36 1x6uA1 GLN 205 HE21 0.08 0.14 -0.47 -0.04 6.97 6.68 1x6uA1 GLN 205 HE22 0.09 -0.05 -0.17 -0.04 7.69 7.52 1x6uA1 ARG 218 HA -0.01 0.05 0.20 -0.75 4.34 3.83 1x6uA1 ARG 218 HB2 0.01 -0.02 0.05 -0.04 1.90 1.91 1x6uA1 ARG 218 HB3 0.01 -0.18 0.16 -0.04 1.80 1.75 1x6uA1 ARG 218 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 1x6uA1 ARG 218 HG3 0.00 0.04 0.07 -0.04 1.67 1.74 1x6uA1 ARG 218 HD2 0.01 0.05 -0.10 -0.04 3.22 3.15 1x6uA1 ARG 218 HD3 0.02 -0.03 -0.07 -0.04 3.22 3.10 1x6uA1 ALA 219 H 0.00 0.21 0.10 -0.55 8.40 8.17 1x6uA1 ALA 219 HA -0.00 0.12 0.55 -0.75 4.34 4.25 1x6uA1 ALA 219 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1x6uA1 GLN 220 H 0.01 0.06 -0.93 -0.55 8.47 7.06 1x6uA1 GLN 220 HA 0.04 0.12 0.68 -0.75 4.36 4.43 1x6uA1 GLN 220 HB2 0.03 0.10 -0.02 -0.04 2.15 2.22 1x6uA1 GLN 220 HB3 0.04 0.02 -0.04 -0.04 2.02 1.99 1x6uA1 GLN 220 HG2 0.03 0.01 -0.03 -0.04 2.40 2.37 1x6uA1 GLN 220 HG3 0.02 -0.09 -0.10 -0.04 2.39 2.18 1x6uA1 GLN 220 HE21 0.03 0.05 -0.01 -0.04 6.97 6.99 1x6uA1 GLN 220 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.63 1x6uA1 VAL 221 H -0.00 0.42 -0.14 -0.55 8.24 7.97 1x6uA1 VAL 221 HA 0.03 0.06 0.26 -0.75 4.13 3.72 1x6uA1 VAL 221 HB -0.10 0.01 0.07 -0.04 2.12 2.05 1x6uA1 VAL 221 HG13 -0.20 -0.02 -0.18 -0.04 0.97 0.53 1x6uA1 VAL 221 HG23 -0.06 0.05 0.03 -0.04 0.95 0.93 1x6uA1 ALA 222 H 0.07 0.14 -0.40 -0.55 8.40 7.66 1x6uA1 ALA 222 HA 0.42 0.09 0.42 -0.75 4.34 4.51 1x6uA1 ALA 222 HB3 0.17 0.03 0.03 -0.04 1.41 1.60 1x6uA1 GLU 223 H 0.08 0.19 -0.01 -0.55 8.60 8.31 1x6uA1 GLU 223 HA 0.06 0.06 0.42 -0.75 4.29 4.07 1x6uA1 GLU 223 HB2 0.05 0.01 0.04 -0.04 2.09 2.15 1x6uA1 GLU 223 HB3 0.04 0.02 0.14 -0.04 1.99 2.16 1x6uA1 GLU 223 HG2 0.06 -0.02 0.19 -0.04 2.34 2.52 1x6uA1 GLU 223 HG3 0.06 0.04 0.08 -0.04 2.34 2.48 1x6uA1 LEU 224 H 0.10 0.51 -0.30 -0.55 8.37 8.14 1x6uA1 LEU 224 HA 0.12 0.03 0.40 -0.75 4.35 4.14 1x6uA1 LEU 224 HB2 0.11 0.08 0.01 -0.04 1.64 1.80 1x6uA1 LEU 224 HB3 0.16 0.09 -0.07 -0.04 1.64 1.78 1x6uA1 LEU 224 HG 0.14 0.01 -0.04 -0.04 1.64 1.70 1x6uA1 LEU 224 HD13 0.32 -0.00 -0.15 -0.04 0.93 1.06 1x6uA1 LEU 224 HD23 0.20 -0.03 0.05 -0.04 0.89 1.07 1x6uA1 ALA 225 H 0.17 0.42 -0.15 -0.55 8.40 8.29 1x6uA1 ALA 225 HA 0.26 -0.01 0.57 -0.75 4.34 4.41 1x6uA1 ALA 225 HB3 0.15 0.02 0.11 -0.04 1.41 1.65 1x6uA1 ARG 226 H 0.07 0.58 -0.12 -0.55 8.46 8.44 1x6uA1 ARG 226 HA -0.04 0.05 0.42 -0.75 4.34 4.01 1x6uA1 ARG 226 HB2 0.03 0.15 0.21 -0.04 1.90 2.25 1x6uA1 ARG 226 HB3 0.00 -0.02 0.00 -0.04 1.80 1.75 1x6uA1 ARG 226 HG2 -0.03 -0.01 -0.02 -0.04 1.67 1.57 1x6uA1 ARG 226 HG3 0.04 0.12 -0.08 -0.04 1.67 1.70 1x6uA1 ARG 226 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.19 1x6uA1 ARG 226 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.19 1x6uA1 ALA 227 H 0.06 0.45 -0.10 -0.55 8.40 8.26 1x6uA1 ALA 227 HA 0.01 0.03 0.33 -0.75 4.34 3.95 1x6uA1 ALA 227 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1x6uA1 GLY 228 H 0.10 0.39 -0.28 -0.55 8.43 8.10 1x6uA1 GLY 228 HA2 -0.19 -0.02 0.38 -0.51 4.01 3.67 1x6uA1 GLY 228 HA3 -0.02 -0.00 0.30 -0.51 4.01 3.78 1x6uA1 MET 229 H -0.04 0.54 -0.13 -0.55 8.47 8.29 1x6uA1 MET 229 HA -0.16 -0.01 0.37 -0.75 4.52 3.96 1x6uA1 MET 229 HB2 -0.11 0.15 0.23 -0.04 2.15 2.38 1x6uA1 MET 229 HB3 -0.15 -0.04 -0.01 -0.04 2.03 1.80 1x6uA1 MET 229 HG2 -0.22 0.12 0.08 -0.04 2.63 2.58 1x6uA1 MET 229 HG3 -0.38 -0.07 0.06 -0.04 2.56 2.12 1x6uA1 MET 229 HE3 -0.66 0.02 -0.02 -0.04 2.10 1.40 1x6uA1 ALA 230 H -0.04 0.62 -0.09 -0.55 8.40 8.34 1x6uA1 ALA 230 HA 0.01 0.02 0.32 -0.75 4.34 3.95 1x6uA1 ALA 230 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 1x6uA1 VAL 231 H -0.08 0.33 -0.59 -0.55 8.24 7.36 1x6uA1 VAL 231 HA -0.01 -0.03 0.51 -0.75 4.13 3.84 1x6uA1 VAL 231 HB -0.18 0.24 0.12 -0.04 2.12 2.25 1x6uA1 VAL 231 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.95 1x6uA1 VAL 231 HG23 0.05 -0.00 0.07 -0.04 0.95 1.03 1x6uA1 GLY 232 H -0.09 0.30 -0.23 -0.55 8.43 7.87 1x6uA1 GLY 232 HA2 -0.02 0.02 0.40 -0.51 4.01 3.90 1x6uA1 GLY 232 HA3 -0.00 0.14 0.72 -0.51 4.01 4.35 1x6uA1 LEU 233 H -0.05 0.20 0.21 -0.55 8.37 8.18 1x6uA1 LEU 233 HA -0.08 0.16 0.95 -0.75 4.35 4.63 1x6uA1 LEU 233 HB2 -0.10 0.04 -0.02 -0.04 1.64 1.52 1x6uA1 LEU 233 HB3 -0.14 -0.04 0.17 -0.04 1.64 1.59 1x6uA1 LEU 233 HG -0.30 0.02 -0.39 -0.04 1.64 0.93 1x6uA1 LEU 233 HD13 -0.30 -0.07 -0.16 -0.04 0.93 0.37 1x6uA1 LEU 233 HD23 -0.94 0.02 -0.14 -0.04 0.89 -0.21 1x6uA1 ALA 234 H 0.01 0.44 0.33 -0.55 8.40 8.63 1x6uA1 ALA 234 HA 0.08 0.41 0.51 -0.75 4.34 4.59 1x6uA1 ALA 234 HB3 0.07 -0.06 -0.11 -0.04 1.41 1.27 1x6uA1 GLY 235 H 0.10 0.22 0.19 -0.55 8.43 8.40 1x6uA1 GLY 235 HA2 0.41 0.36 0.92 -0.51 4.01 5.19 1x6uA1 GLY 235 HA3 0.40 -0.07 0.17 -0.51 4.01 4.00 1x6uA1 LEU 236 H 0.47 0.43 0.15 -0.55 8.37 8.87 1x6uA1 LEU 236 HA 0.12 0.06 0.72 -0.75 4.35 4.50 1x6uA1 LEU 236 HB2 -0.15 0.11 -0.10 -0.04 1.64 1.46 1x6uA1 LEU 236 HB3 0.26 0.03 0.05 -0.04 1.64 1.94 1x6uA1 LEU 236 HG 0.13 -0.08 -0.26 -0.04 1.64 1.39 1x6uA1 LEU 236 HD13 -0.01 0.02 0.15 -0.04 0.93 1.05 1x6uA1 LEU 236 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.64 1x6uA1 PHE 237 H 0.18 0.56 0.15 -0.55 8.34 8.68 1x6uA1 PHE 237 HA 0.12 0.21 0.67 -0.75 4.62 4.87 1x6uA1 PHE 237 HB2 -0.09 -0.00 -0.22 -0.04 3.15 2.80 1x6uA1 PHE 237 HB3 -0.05 -0.14 -0.06 -0.04 3.06 2.77 1x6uA1 PHE 237 HD2 -0.09 -0.10 -0.32 -0.04 7.28 6.74 1x6uA1 PHE 237 HE2 -0.03 -0.03 -0.20 -0.04 7.38 7.08 1x6uA1 PHE 237 HZ -0.02 -0.03 -0.16 -0.04 7.32 7.06 1x6uA1 ILE 238 H -0.33 0.49 0.06 -0.55 8.25 7.92 1x6uA1 ILE 238 HA 0.12 -0.03 0.59 -0.75 4.18 4.11 1x6uA1 ILE 238 HB 0.13 0.07 -0.36 -0.04 1.89 1.69 1x6uA1 ILE 238 HG12 0.03 0.03 0.10 -0.04 1.49 1.60 1x6uA1 ILE 238 HG13 0.03 -0.05 0.17 -0.04 1.21 1.31 1x6uA1 ILE 238 HG23 0.13 0.00 -0.27 -0.04 0.93 0.75 1x6uA1 ILE 238 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 1x6uA1 GLU 239 H 0.05 0.29 0.19 -0.55 8.60 8.59 1x6uA1 GLU 239 HA 0.04 0.27 0.60 -0.75 4.29 4.45 1x6uA1 GLU 239 HB2 0.06 -0.05 -0.15 -0.04 2.09 1.91 1x6uA1 GLU 239 HB3 0.07 -0.02 -0.13 -0.04 1.99 1.87 1x6uA1 GLU 239 HG2 0.02 0.29 -0.49 -0.04 2.34 2.12 1x6uA1 GLU 239 HG3 0.17 -0.14 -0.49 -0.04 2.34 1.84 1x6uA1 ALA 240 H 0.14 0.64 0.40 -0.55 8.40 9.04 1x6uA1 ALA 240 HA 0.05 0.10 0.87 -0.75 4.34 4.60 1x6uA1 ALA 240 HB3 -0.00 -0.00 -0.10 -0.04 1.41 1.27 1x6uA1 HIS 241 H 0.09 0.71 0.28 -0.55 8.41 8.94 1x6uA1 HIS 241 HA 0.05 0.16 0.69 -0.75 4.63 4.77 1x6uA1 HIS 241 HB2 0.03 -0.01 -0.26 -0.04 3.26 2.98 1x6uA1 HIS 241 HB3 0.02 -0.02 -0.23 -0.04 3.20 2.93 1x6uA1 HIS 241 HD2 0.06 -0.05 0.04 -0.04 6.97 6.98 1x6uA1 HIS 241 HE1 0.04 0.01 -0.00 -0.04 7.75 7.75 1x6uA1 PRO 242 HA 0.00 -0.01 0.50 -0.51 4.44 4.43 1x6uA1 PRO 242 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 1x6uA1 PRO 242 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 1x6uA1 PRO 242 HG2 -0.14 0.07 0.07 -0.04 2.03 1.99 1x6uA1 PRO 242 HG3 -0.09 0.06 0.05 -0.04 2.03 2.01 1x6uA1 PRO 242 HD2 -0.80 0.11 0.17 -0.04 3.68 3.11 1x6uA1 PRO 242 HD3 -0.48 0.17 0.21 -0.04 3.65 3.51 1x6uA1 ASP 243 H 0.40 0.13 -0.32 -0.55 8.40 8.07 1x6uA1 ASP 243 HA 0.09 0.21 0.79 -0.75 4.63 4.97 1x6uA1 ASP 243 HB2 0.11 0.07 -0.15 -0.04 2.71 2.70 1x6uA1 ASP 243 HB3 0.17 -0.00 0.09 -0.04 2.70 2.92 1x6uA1 PRO 244 HA -0.03 0.07 0.28 -0.51 4.44 4.24 1x6uA1 PRO 244 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 1x6uA1 PRO 244 HB3 -0.00 0.13 -0.04 -0.04 2.02 2.07 1x6uA1 PRO 244 HG2 0.01 0.04 -0.13 -0.04 2.03 1.91 1x6uA1 PRO 244 HG3 0.07 0.05 -0.15 -0.04 2.03 1.95 1x6uA1 PRO 244 HD2 0.03 0.07 0.11 -0.04 3.68 3.84 1x6uA1 PRO 244 HD3 0.07 0.26 -0.33 -0.04 3.65 3.62 1x6uA1 GLU 245 H -0.02 0.09 -0.15 -0.55 8.60 7.98 1x6uA1 GLU 245 HA -0.08 0.12 0.32 -0.75 4.29 3.90 1x6uA1 GLU 245 HB2 -0.12 -0.11 0.10 -0.04 2.09 1.92 1x6uA1 GLU 245 HB3 -0.28 0.08 0.01 -0.04 1.99 1.75 1x6uA1 GLU 245 HG2 -0.09 0.06 0.03 -0.04 2.34 2.30 1x6uA1 GLU 245 HG3 -0.05 -0.03 0.06 -0.04 2.34 2.27 1x6uA1 HIS 246 H -0.06 0.05 -0.06 -0.55 8.41 7.80 1x6uA1 HIS 246 HA -0.01 0.10 0.41 -0.75 4.63 4.38 1x6uA1 HIS 246 HB2 0.00 -0.03 0.06 -0.04 3.26 3.25 1x6uA1 HIS 246 HB3 -0.00 0.04 0.02 -0.04 3.20 3.21 1x6uA1 HIS 246 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 1x6uA1 HIS 246 HE1 0.00 0.02 0.00 -0.04 7.75 7.72 1x6uA1 ALA 247 H 0.01 0.21 -0.39 -0.55 8.40 7.68 1x6uA1 ALA 247 HA -0.03 0.16 0.69 -0.75 4.34 4.41 1x6uA1 ALA 247 HB3 -0.23 -0.02 0.06 -0.04 1.41 1.18 1x6uA1 LYS 248 H -0.04 0.35 -0.51 -0.55 8.42 7.67 1x6uA1 LYS 248 HA -0.06 -0.10 0.44 -0.75 4.32 3.84 1x6uA1 LYS 248 HB2 -0.03 -0.10 0.11 -0.04 1.87 1.81 1x6uA1 LYS 248 HB3 -0.04 0.26 0.28 -0.04 1.79 2.24 1x6uA1 LYS 248 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.42 1x6uA1 LYS 248 HG3 -0.02 0.03 -0.21 -0.04 1.46 1.22 1x6uA1 LYS 248 HD2 -0.02 -0.07 -0.00 -0.04 1.69 1.56 1x6uA1 LYS 248 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.60 1x6uA1 LYS 248 HE2 -0.06 -0.02 0.12 -0.04 2.99 2.99 1x6uA1 LYS 248 HE3 -0.06 0.03 0.03 -0.04 2.99 2.95 1x6uA1 CYS 249 H -0.02 0.11 -0.02 -0.55 8.50 8.01 1x6uA1 CYS 249 HA -0.00 0.11 0.55 -0.75 4.58 4.48 1x6uA1 CYS 249 HB2 -0.00 -0.00 0.16 -0.04 2.97 3.09 1x6uA1 CYS 249 HB3 0.01 -0.07 0.22 -0.04 2.97 3.09 1x6uA1 ASP 250 H 0.00 0.22 0.22 -0.55 8.40 8.30 1x6uA1 ASP 250 HA -0.00 0.31 0.69 -0.75 4.63 4.87 1x6uA1 ASP 250 HB2 0.01 -0.09 -0.09 -0.04 2.71 2.49 1x6uA1 ASP 250 HB3 0.01 -0.02 0.05 -0.04 2.70 2.71 1x6uA1 GLY 251 H 0.00 0.45 0.09 -0.55 8.43 8.42 1x6uA1 GLY 251 HA2 -0.00 -0.04 0.35 -0.51 4.01 3.80 1x6uA1 GLY 251 HA3 -0.03 0.09 0.78 -0.51 4.01 4.34 1x6uA1 PRO 252 HA -0.09 0.10 0.55 -0.51 4.44 4.49 1x6uA1 PRO 252 HB2 -0.03 -0.11 -0.12 -0.04 2.28 1.99 1x6uA1 PRO 252 HB3 -0.15 0.00 -0.18 -0.04 2.02 1.66 1x6uA1 PRO 252 HG2 -0.03 -0.01 -0.12 -0.04 2.03 1.82 1x6uA1 PRO 252 HG3 -0.18 0.02 -0.09 -0.04 2.03 1.74 1x6uA1 PRO 252 HD2 -0.03 0.11 -0.18 -0.04 3.68 3.54 1x6uA1 PRO 252 HD3 -0.06 0.10 0.11 -0.04 3.65 3.75 1x6uA1 SER 253 H -0.01 0.18 -0.11 -0.55 8.46 7.97 1x6uA1 SER 253 HA -0.01 0.05 0.41 -0.75 4.49 4.19 1x6uA1 SER 253 HB2 -0.01 0.06 -0.73 -0.04 3.95 3.23 1x6uA1 SER 253 HB3 0.00 0.17 -0.79 -0.04 3.93 3.28 1x6uA1 ALA 254 H 0.00 0.12 -0.05 -0.55 8.40 7.92 1x6uA1 ALA 254 HA 0.02 0.14 0.51 -0.75 4.34 4.26 1x6uA1 ALA 254 HB3 0.07 -0.05 -0.19 -0.04 1.41 1.20 1x6uA1 LEU 255 H -0.01 0.76 0.56 -0.55 8.37 9.13 1x6uA1 LEU 255 HA -0.10 0.18 0.61 -0.75 4.35 4.28 1x6uA1 LEU 255 HB2 -0.21 0.00 0.12 -0.04 1.64 1.51 1x6uA1 LEU 255 HB3 -0.10 -0.06 0.06 -0.04 1.64 1.49 1x6uA1 LEU 255 HG -0.20 0.04 -0.24 -0.04 1.64 1.20 1x6uA1 LEU 255 HD13 -0.43 0.01 0.00 -0.04 0.93 0.47 1x6uA1 LEU 255 HD23 -0.46 -0.00 -0.17 -0.04 0.89 0.22 1x6uA1 PRO 256 HA 0.00 0.25 0.70 -0.51 4.44 4.88 1x6uA1 PRO 256 HB2 -0.03 -0.06 0.13 -0.04 2.28 2.28 1x6uA1 PRO 256 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1x6uA1 PRO 256 HG2 -0.03 0.05 0.06 -0.04 2.03 2.07 1x6uA1 PRO 256 HG3 -0.02 0.09 0.00 -0.04 2.03 2.06 1x6uA1 PRO 256 HD2 -0.11 0.07 0.17 -0.04 3.68 3.77 1x6uA1 PRO 256 HD3 -0.09 0.22 0.23 -0.04 3.65 3.97 1x6uA1 LEU 257 H -0.01 0.39 0.07 -0.55 8.37 8.28 1x6uA1 LEU 257 HA -0.10 0.03 0.23 -0.75 4.35 3.76 1x6uA1 LEU 257 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 1x6uA1 LEU 257 HB3 0.09 0.07 -0.06 -0.04 1.64 1.69 1x6uA1 LEU 257 HG -0.04 -0.05 -0.20 -0.04 1.64 1.30 1x6uA1 LEU 257 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.82 1x6uA1 LEU 257 HD23 -0.12 0.01 -0.01 -0.04 0.89 0.72 1x6uA1 ALA 258 H 0.02 0.13 -0.17 -0.55 8.40 7.83 1x6uA1 ALA 258 HA 0.10 0.05 0.36 -0.75 4.34 4.10 1x6uA1 ALA 258 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 1x6uA1 LYS 259 H -0.01 0.88 -0.42 -0.55 8.42 8.31 1x6uA1 LYS 259 HA 0.03 0.18 0.89 -0.75 4.32 4.66 1x6uA1 LYS 259 HB2 -0.05 0.10 0.06 -0.04 1.87 1.94 1x6uA1 LYS 259 HB3 0.00 -0.06 0.10 -0.04 1.79 1.79 1x6uA1 LYS 259 HG2 0.00 -0.07 -0.20 -0.04 1.46 1.15 1x6uA1 LYS 259 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1x6uA1 LYS 259 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 1x6uA1 LYS 259 HD3 0.03 0.05 0.03 -0.04 1.68 1.74 1x6uA1 LYS 259 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1x6uA1 LYS 259 HE3 0.01 0.02 -0.06 -0.04 2.99 2.91 1x6uA1 LEU 260 H -0.05 0.71 -0.02 -0.55 8.37 8.47 1x6uA1 LEU 260 HA -0.00 -0.01 0.30 -0.75 4.35 3.88 1x6uA1 LEU 260 HB2 -0.38 0.28 0.19 -0.04 1.64 1.68 1x6uA1 LEU 260 HB3 -0.39 -0.06 0.09 -0.04 1.64 1.23 1x6uA1 LEU 260 HG -0.47 -0.06 -0.07 -0.04 1.64 0.99 1x6uA1 LEU 260 HD13 -0.98 0.00 -0.13 -0.04 0.93 -0.22 1x6uA1 LEU 260 HD23 0.08 -0.00 -0.13 -0.04 0.89 0.80 1x6uA1 GLU 261 H -0.07 0.16 -0.09 -0.55 8.60 8.06 1x6uA1 GLU 261 HA -0.00 0.05 0.29 -0.75 4.29 3.88 1x6uA1 GLU 261 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 1x6uA1 GLU 261 HB3 0.04 0.05 0.08 -0.04 1.99 2.12 1x6uA1 GLU 261 HG2 0.02 -0.02 -0.24 -0.04 2.34 2.06 1x6uA1 GLU 261 HG3 0.01 0.04 -0.03 -0.04 2.34 2.31 1x6uA1 PRO 262 HA 0.04 0.05 0.40 -0.51 4.44 4.42 1x6uA1 PRO 262 HB2 0.06 0.01 0.01 -0.04 2.28 2.32 1x6uA1 PRO 262 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 1x6uA1 PRO 262 HG2 0.08 0.23 -0.02 -0.04 2.03 2.27 1x6uA1 PRO 262 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 1x6uA1 PRO 262 HD2 0.05 -0.05 -0.48 -0.04 3.68 3.16 1x6uA1 PRO 262 HD3 0.04 0.12 0.06 -0.04 3.65 3.84 1x6uA1 PHE 263 H 0.20 0.49 -0.58 -0.55 8.34 7.89 1x6uA1 PHE 263 HA 0.01 0.02 0.69 -0.75 4.62 4.58 1x6uA1 PHE 263 HB2 0.00 -0.08 0.06 -0.04 3.15 3.08 1x6uA1 PHE 263 HB3 -0.01 0.36 0.21 -0.04 3.06 3.58 1x6uA1 PHE 263 HD2 0.01 0.02 -0.06 -0.04 7.28 7.21 1x6uA1 PHE 263 HE2 0.02 -0.02 -0.16 -0.04 7.38 7.18 1x6uA1 PHE 263 HZ -0.01 -0.02 -0.10 -0.04 7.32 7.15 1x6uA1 LEU 264 H 0.12 0.63 0.20 -0.55 8.37 8.77 1x6uA1 LEU 264 HA -0.23 -0.00 0.50 -0.75 4.35 3.87 1x6uA1 LEU 264 HB2 0.04 0.07 0.05 -0.04 1.64 1.75 1x6uA1 LEU 264 HB3 0.04 0.03 -0.01 -0.04 1.64 1.66 1x6uA1 LEU 264 HG 0.21 0.00 -0.09 -0.04 1.64 1.72 1x6uA1 LEU 264 HD13 0.06 -0.00 -0.13 -0.04 0.93 0.82 1x6uA1 LEU 264 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 1x6uA1 LYS 265 H -0.01 0.40 -0.34 -0.55 8.42 7.92 1x6uA1 LYS 265 HA -0.00 0.10 0.42 -0.75 4.32 4.08 1x6uA1 LYS 265 HB2 0.01 0.09 0.06 -0.04 1.87 1.98 1x6uA1 LYS 265 HB3 -0.00 -0.02 -0.04 -0.04 1.79 1.69 1x6uA1 LYS 265 HG2 0.00 0.04 -0.02 -0.04 1.46 1.45 1x6uA1 LYS 265 HG3 0.01 0.02 -0.13 -0.04 1.46 1.31 1x6uA1 LYS 265 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1x6uA1 LYS 265 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 1x6uA1 LYS 265 HE2 0.02 -0.05 -0.07 -0.04 2.99 2.85 1x6uA1 LYS 265 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 1x6uA1 GLN 266 H -0.07 0.23 -0.36 -0.55 8.47 7.72 1x6uA1 GLN 266 HA -0.04 0.02 0.32 -0.75 4.36 3.90 1x6uA1 GLN 266 HB2 -0.21 0.28 0.14 -0.04 2.15 2.32 1x6uA1 GLN 266 HB3 -0.08 -0.07 0.01 -0.04 2.02 1.84 1x6uA1 GLN 266 HG2 -0.01 -0.01 0.11 -0.04 2.40 2.45 1x6uA1 GLN 266 HG3 0.02 0.04 0.21 -0.04 2.39 2.61 1x6uA1 GLN 266 HE21 0.04 -0.05 0.00 -0.04 6.97 6.92 1x6uA1 GLN 266 HE22 0.08 0.00 0.03 -0.04 7.69 7.76 1x6uA1 MET 267 H -0.22 0.24 -0.38 -0.55 8.47 7.57 1x6uA1 MET 267 HA -0.21 0.03 0.45 -0.75 4.52 4.04 1x6uA1 MET 267 HB2 -0.05 0.11 0.12 -0.04 2.15 2.29 1x6uA1 MET 267 HB3 -0.55 0.00 -0.01 -0.04 2.03 1.43 1x6uA1 MET 267 HG2 -0.68 0.23 0.07 -0.04 2.63 2.21 1x6uA1 MET 267 HG3 -0.51 -0.05 -0.05 -0.04 2.56 1.91 1x6uA1 MET 267 HE3 -0.43 0.01 -0.14 -0.04 2.10 1.50 1x6uA1 LYS 268 H 0.07 0.53 -0.03 -0.55 8.42 8.44 1x6uA1 LYS 268 HA 0.23 0.02 0.36 -0.75 4.32 4.17 1x6uA1 LYS 268 HB2 0.09 0.04 0.11 -0.04 1.87 2.07 1x6uA1 LYS 268 HB3 0.03 0.04 0.15 -0.04 1.79 1.97 1x6uA1 LYS 268 HG2 0.02 -0.06 -0.16 -0.04 1.46 1.22 1x6uA1 LYS 268 HG3 0.03 -0.00 0.04 -0.04 1.46 1.48 1x6uA1 LYS 268 HD2 -0.02 0.11 -0.02 -0.04 1.69 1.72 1x6uA1 LYS 268 HD3 -0.00 -0.08 0.03 -0.04 1.68 1.59 1x6uA1 LYS 268 HE2 -0.01 -0.12 0.00 -0.04 2.99 2.82 1x6uA1 LYS 268 HE3 -0.03 0.09 0.08 -0.04 2.99 3.09 1x6uA1 ALA 269 H -0.00 0.59 -0.19 -0.55 8.40 8.26 1x6uA1 ALA 269 HA -0.01 -0.00 0.33 -0.75 4.34 3.90 1x6uA1 ALA 269 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1x6uA1 ILE 270 H -0.03 0.37 -0.38 -0.55 8.25 7.66 1x6uA1 ILE 270 HA -0.01 -0.01 0.50 -0.75 4.18 3.91 1x6uA1 ILE 270 HB -0.09 0.09 0.26 -0.04 1.89 2.12 1x6uA1 ILE 270 HG12 -0.05 0.37 0.17 -0.04 1.49 1.94 1x6uA1 ILE 270 HG13 -0.05 -0.11 0.06 -0.04 1.21 1.07 1x6uA1 ILE 270 HG23 -0.03 0.00 -0.24 -0.04 0.93 0.62 1x6uA1 ILE 270 HD13 -0.00 -0.03 -0.01 -0.04 0.88 0.80 1x6uA1 ASP 271 H -0.04 0.81 0.19 -0.55 8.40 8.82 1x6uA1 ASP 271 HA 0.00 0.03 0.36 -0.75 4.63 4.27 1x6uA1 ASP 271 HB2 -0.02 -0.08 0.09 -0.04 2.71 2.66 1x6uA1 ASP 271 HB3 0.23 0.03 0.07 -0.04 2.70 2.99 1x6uA1 ASP 272 H 0.02 0.80 -0.25 -0.55 8.40 8.43 1x6uA1 ASP 272 HA -0.01 0.06 0.49 -0.75 4.63 4.42 1x6uA1 ASP 272 HB2 -0.02 0.11 0.09 -0.04 2.71 2.85 1x6uA1 ASP 272 HB3 -0.04 -0.06 -0.06 -0.04 2.70 2.50 1x6uA1 LEU 273 H -0.06 0.42 -0.05 -0.55 8.37 8.13 1x6uA1 LEU 273 HA -0.24 -0.03 0.37 -0.75 4.35 3.69 1x6uA1 LEU 273 HB2 -0.07 0.27 0.31 -0.04 1.64 2.11 1x6uA1 LEU 273 HB3 -0.07 -0.03 0.24 -0.04 1.64 1.74 1x6uA1 LEU 273 HG -0.08 -0.06 0.06 -0.04 1.64 1.52 1x6uA1 LEU 273 HD13 0.10 -0.03 -0.00 -0.04 0.93 0.96 1x6uA1 LEU 273 HD23 -0.50 -0.01 -0.05 -0.04 0.89 0.28 1x6uA1 VAL 274 H -0.04 0.65 -0.00 -0.55 8.24 8.30 1x6uA1 VAL 274 HA 0.19 -0.06 0.35 -0.75 4.13 3.86 1x6uA1 VAL 274 HB 0.05 0.12 0.02 -0.04 2.12 2.28 1x6uA1 VAL 274 HG13 0.09 0.02 -0.23 -0.04 0.97 0.81 1x6uA1 VAL 274 HG23 0.25 -0.03 0.06 -0.04 0.95 1.18 1x6uA1 LYS 275 H -0.02 0.55 -0.17 -0.55 8.42 8.23 1x6uA1 LYS 275 HA 0.03 -0.02 0.39 -0.75 4.32 3.97 1x6uA1 LYS 275 HB2 0.01 0.38 0.28 -0.04 1.87 2.50 1x6uA1 LYS 275 HB3 0.00 -0.08 0.04 -0.04 1.79 1.71 1x6uA1 LYS 275 HG2 0.05 -0.13 -0.06 -0.04 1.46 1.28 1x6uA1 LYS 275 HG3 0.03 0.16 -0.11 -0.04 1.46 1.50 1x6uA1 LYS 275 HD2 0.03 -0.04 0.04 -0.04 1.69 1.68 1x6uA1 LYS 275 HD3 0.03 -0.03 0.13 -0.04 1.68 1.77 1x6uA1 LYS 275 HE2 0.02 -0.29 0.08 -0.04 2.99 2.77 1x6uA1 LYS 275 HE3 0.07 -0.18 0.14 -0.04 2.99 2.98 1x6uA1 GLY 276 H -0.18 0.40 -0.89 -0.55 8.43 7.22 1x6uA1 GLY 276 HA2 -0.04 0.11 0.89 -0.51 4.01 4.47 1x6uA1 GLY 276 HA3 -0.11 -0.07 0.35 -0.51 4.01 3.67 1x6uA1 PHE 277 H 0.11 0.36 -0.04 -0.55 8.34 8.21 1x6uA1 PHE 277 HA -0.00 0.07 0.85 -0.75 4.62 4.79 1x6uA1 PHE 277 HB2 -0.00 0.18 0.13 -0.04 3.15 3.41 1x6uA1 PHE 277 HB3 -0.00 -0.04 -0.10 -0.04 3.06 2.88 1x6uA1 PHE 277 HD2 -0.00 0.02 0.10 -0.04 7.28 7.36 1x6uA1 PHE 277 HE2 -0.01 -0.06 -0.05 -0.04 7.38 7.22 1x6uA1 PHE 277 HZ -0.01 -0.08 -0.06 -0.04 7.32 7.14 1x6uA1 GLU 278 H 0.21 0.09 0.11 -0.55 8.60 8.46 1x6uA1 GLU 278 HA 0.06 0.03 0.50 -0.75 4.29 4.13 1x6uA1 GLU 278 HB2 0.07 -0.05 0.17 -0.04 2.09 2.23 1x6uA1 GLU 278 HB3 0.04 0.05 0.02 -0.04 1.99 2.05 1x6uA1 GLU 278 HG2 0.06 0.03 0.05 -0.04 2.34 2.45 1x6uA1 GLU 278 HG3 0.05 -0.04 0.05 -0.04 2.34 2.36 1x6uA1 GLU 279 H 0.04 0.12 0.21 -0.55 8.60 8.43 1x6uA1 GLU 279 HA 0.03 0.04 0.35 -0.75 4.29 3.96 1x6uA1 GLU 279 HB2 0.02 0.03 0.18 -0.04 2.09 2.28 1x6uA1 GLU 279 HB3 0.01 -0.07 0.04 -0.04 1.99 1.92 1x6uA1 GLU 279 HG2 0.01 0.02 -0.02 -0.04 2.34 2.30 1x6uA1 GLU 279 HG3 0.02 0.07 0.09 -0.04 2.34 2.47 1x6uA1 LEU 280 H -0.01 0.15 0.21 -0.55 8.37 8.18 1x6uA1 LEU 280 HA -0.02 0.17 0.96 -0.75 4.35 4.71 1x6uA1 LEU 280 HB2 -0.06 0.17 0.02 -0.04 1.64 1.73 1x6uA1 LEU 280 HB3 -0.05 -0.02 0.07 -0.04 1.64 1.60 1x6uA1 LEU 280 HG -0.04 -0.13 -0.19 -0.04 1.64 1.24 1x6uA1 LEU 280 HD13 -0.03 -0.03 0.05 -0.04 0.93 0.87 1x6uA1 LEU 280 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.74 1x6uA1 ASP 281 H -0.02 0.23 0.07 -0.55 8.40 8.14 1x6uA1 ASP 281 HA -0.01 0.19 0.95 -0.75 4.63 5.00 1x6uA1 ASP 281 HB2 -0.01 0.14 -0.11 -0.04 2.71 2.69 1x6uA1 ASP 281 HB3 -0.01 0.02 0.19 -0.04 2.70 2.87 1x6uA1 THR 282 H -0.02 0.29 0.05 -0.55 8.28 8.05 1x6uA1 THR 282 HA -0.02 0.15 0.59 -0.75 4.39 4.35 1x6uA1 THR 282 HB -0.02 0.03 0.11 -0.04 4.32 4.40 1x6uA1 THR 282 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 1x6uA1 SER 283 H -0.01 -0.04 -0.40 -0.55 8.46 7.46 1x6uA1 SER 283 HA -0.01 0.08 0.37 -0.75 4.49 4.18 1x6uA1 SER 283 HB2 -0.01 0.02 0.07 -0.04 3.95 3.99 1x6uA1 SER 283 HB3 -0.01 -0.05 0.02 -0.04 3.93 3.85 1x6uA1 LYS 284 H -0.01 0.10 -0.34 -0.55 8.42 7.61 1x6uA1 LYS 284 HA -0.01 0.22 0.47 -0.75 4.32 4.24 1x6uA1 LYS 284 HB2 -0.01 0.01 0.02 -0.04 1.87 1.85 1x6uA1 LYS 284 HB3 -0.01 0.07 -0.08 -0.04 1.79 1.73 1x6uA1 LYS 284 HG2 -0.01 -0.12 -0.20 -0.04 1.46 1.09 1x6uA1 LYS 284 HG3 -0.01 0.05 -0.02 -0.04 1.46 1.44 1x6uA1 LYS 284 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 1x6uA1 LYS 284 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.58 1x6uA1 LYS 284 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1x6uA1 LYS 284 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92