============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 6 1.000 4.229 10.608 19.464 -99.200 -91.000 PHE 8 1.000 9.664 12.366 18.371 -99.200 -91.000 PHE 11 1.000 12.222 15.979 20.361 -99.200 -91.000 PHE 20 1.000 10.488 20.694 13.024 -99.200 -91.000 PHE 52 1.000 4.178 11.404 15.695 -99.200 -91.000 HIS 57 0.900 -10.758 7.359 16.242 -99.200 -91.000 TRP 59 1.040 -14.256 12.711 20.749 -99.200 -91.000 TRP6 59 1.020 -16.512 12.764 20.040 -99.200 -91.000 PHE 69 1.000 -4.656 12.746 26.678 -99.200 -91.000 PHE 73 1.000 5.482 17.864 28.629 -99.200 -91.000 PHE 75 1.000 9.176 22.822 30.601 -99.200 -91.000 PHE 90 1.000 0.555 17.370 25.500 -99.200 -91.000 PHE 91 1.000 -0.671 22.936 20.344 -99.200 -91.000 PHE 111 1.000 -6.033 29.930 24.025 -99.200 -91.000 PHE 129 1.000 4.410 22.750 32.219 -99.200 -91.000 PHE 132 1.000 6.010 39.267 31.578 -99.200 -91.000 TYR 133 0.840 4.259 36.764 37.859 -99.200 -91.000 TRP 140 1.040 -4.105 35.704 30.510 -99.200 -91.000 TRP6 140 1.020 -3.902 37.232 28.722 -99.200 -91.000 TYR 144 0.840 0.113 32.555 42.132 -99.200 -91.000 HIS 146 0.900 0.337 31.125 35.951 -99.200 -91.000 TRP 162 1.040 6.836 25.428 37.646 -99.200 -91.000 TRP6 162 1.020 7.405 26.563 35.647 -99.200 -91.000 PHE 176 1.000 -9.425 12.493 29.459 -99.200 -91.000 TYR 189 0.840 12.007 22.536 38.627 -99.200 -91.000 TYR 195 0.840 6.631 22.802 41.320 -99.200 -91.000 TYR 199 0.840 -11.386 21.713 34.775 -99.200 -91.000 TRP 210 1.040 -10.137 10.615 13.446 -99.200 -91.000 TRP6 210 1.020 -8.479 8.927 13.469 -99.200 -91.000 PHE 215 1.000 5.451 19.147 24.006 -99.200 -91.000 TYR 223 0.840 15.273 38.587 25.694 -99.200 -91.000 HIS 226 0.900 9.984 29.716 25.723 -99.200 -91.000 TRP 231 1.040 5.759 14.448 23.376 -99.200 -91.000 TRP6 231 1.020 5.085 15.083 21.197 -99.200 -91.000 PHE 233 1.000 -0.189 11.220 22.805 -99.200 -91.000 TYR 239 0.840 -15.792 -0.720 23.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1aA1 GLN 1 HA 0.13 -0.12 0.25 -0.75 4.36 3.86 1s1aA1 GLN 1 HB2 0.11 0.20 -0.00 -0.04 2.15 2.42 1s1aA1 GLN 1 HB3 0.11 -0.04 0.11 -0.04 2.02 2.15 1s1aA1 GLN 1 HG2 0.20 0.02 -0.03 -0.04 2.40 2.54 1s1aA1 GLN 1 HG3 0.15 -0.02 0.05 -0.04 2.39 2.52 1s1aA1 ASP 2 H 0.08 0.07 0.14 -0.55 8.40 8.15 1s1aA1 ASP 2 HA 0.02 0.11 0.54 -0.75 4.63 4.54 1s1aA1 ASP 2 HB2 0.03 -0.03 0.15 -0.04 2.71 2.82 1s1aA1 ASP 2 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 1s1aA1 SER 3 H 0.06 0.08 -0.01 -0.55 8.46 8.04 1s1aA1 SER 3 HA 0.04 0.37 1.06 -0.75 4.49 5.20 1s1aA1 SER 3 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 1s1aA1 SER 3 HB3 0.01 -0.03 0.00 -0.04 3.93 3.87 1s1aA1 LEU 4 H 0.06 0.58 0.35 -0.55 8.37 8.81 1s1aA1 LEU 4 HA 0.09 0.09 0.75 -0.75 4.35 4.53 1s1aA1 LEU 4 HB2 0.17 0.11 -0.16 -0.04 1.64 1.72 1s1aA1 LEU 4 HB3 0.19 -0.04 -0.01 -0.04 1.64 1.74 1s1aA1 LEU 4 HG 0.23 -0.03 -0.31 -0.04 1.64 1.49 1s1aA1 LEU 4 HD13 0.21 -0.02 0.06 -0.04 0.93 1.14 1s1aA1 LEU 4 HD23 0.31 0.01 -0.18 -0.04 0.89 0.99 1s1aA1 SER 5 H 0.05 0.29 0.24 -0.55 8.46 8.50 1s1aA1 SER 5 HA -0.17 0.32 0.87 -0.75 4.49 4.76 1s1aA1 SER 5 HB2 -0.15 0.07 0.21 -0.04 3.95 4.04 1s1aA1 SER 5 HB3 -0.08 -0.03 -0.05 -0.04 3.93 3.73 1s1aA1 PHE 6 H -0.58 0.63 0.45 -0.55 8.34 8.28 1s1aA1 PHE 6 HA -0.22 0.09 0.65 -0.75 4.62 4.38 1s1aA1 PHE 6 HB2 -0.52 -0.01 0.11 -0.04 3.15 2.69 1s1aA1 PHE 6 HB3 -0.37 0.10 -0.03 -0.04 3.06 2.71 1s1aA1 PHE 6 HD2 -0.59 0.02 -0.30 -0.04 7.28 6.37 1s1aA1 PHE 6 HE2 -1.51 0.03 -0.15 -0.04 7.38 5.71 1s1aA1 PHE 6 HZ -1.10 0.02 -0.09 -0.04 7.32 6.11 1s1aA1 GLY 7 H -0.16 0.24 0.22 -0.55 8.43 8.18 1s1aA1 GLY 7 HA2 -0.05 0.21 1.11 -0.51 4.01 4.77 1s1aA1 GLY 7 HA3 -0.08 -0.01 0.37 -0.51 4.01 3.79 1s1aA1 PHE 8 H 0.21 0.92 0.32 -0.55 8.34 9.25 1s1aA1 PHE 8 HA -0.14 0.18 1.02 -0.75 4.62 4.93 1s1aA1 PHE 8 HB2 -0.25 -0.07 0.25 -0.04 3.15 3.04 1s1aA1 PHE 8 HB3 -0.99 0.18 0.04 -0.04 3.06 2.25 1s1aA1 PHE 8 HD2 -0.03 0.12 -0.02 -0.04 7.28 7.31 1s1aA1 PHE 8 HE2 -0.21 -0.04 -0.08 -0.04 7.38 7.01 1s1aA1 PHE 8 HZ 0.24 -0.04 -0.09 -0.04 7.32 7.39 1s1aA1 PRO 9 HA 0.04 0.03 0.52 -0.51 4.44 4.51 1s1aA1 PRO 9 HB2 0.01 0.02 0.03 -0.04 2.28 2.29 1s1aA1 PRO 9 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 1s1aA1 PRO 9 HG2 -0.01 0.03 0.05 -0.04 2.03 2.05 1s1aA1 PRO 9 HG3 -0.01 -0.00 -0.03 -0.04 2.03 1.95 1s1aA1 PRO 9 HD2 -0.03 0.08 0.23 -0.04 3.68 3.92 1s1aA1 PRO 9 HD3 -0.06 0.32 -0.00 -0.04 3.65 3.86 1s1aA1 THR 10 H -0.05 0.21 -0.00 -0.55 8.28 7.89 1s1aA1 THR 10 HA 0.04 0.42 0.67 -0.75 4.39 4.77 1s1aA1 THR 10 HB 0.09 0.06 0.18 -0.04 4.32 4.61 1s1aA1 THR 10 HG23 0.05 -0.02 -0.17 -0.04 1.22 1.04 1s1aA1 PHE 11 H 0.24 0.71 0.07 -0.55 8.34 8.81 1s1aA1 PHE 11 HA 0.22 0.21 0.94 -0.75 4.62 5.23 1s1aA1 PHE 11 HB2 0.08 -0.00 -0.34 -0.04 3.15 2.85 1s1aA1 PHE 11 HB3 0.10 -0.01 -0.19 -0.04 3.06 2.92 1s1aA1 PHE 11 HD2 0.00 0.08 -0.16 -0.04 7.28 7.15 1s1aA1 PHE 11 HE2 -0.52 -0.05 -0.36 -0.04 7.38 6.40 1s1aA1 PHE 11 HZ 0.11 -0.02 -0.22 -0.04 7.32 7.14 1s1aA1 PRO 12 HA 0.12 -0.02 0.41 -0.51 4.44 4.45 1s1aA1 PRO 12 HB2 0.12 0.04 -0.07 -0.04 2.28 2.33 1s1aA1 PRO 12 HB3 0.09 -0.01 0.08 -0.04 2.02 2.13 1s1aA1 PRO 12 HG2 0.08 0.07 0.00 -0.04 2.03 2.14 1s1aA1 PRO 12 HG3 0.09 0.02 -0.04 -0.04 2.03 2.06 1s1aA1 PRO 12 HD2 0.19 0.11 0.06 -0.04 3.68 4.00 1s1aA1 PRO 12 HD3 0.12 0.25 -0.34 -0.04 3.65 3.64 1s1aA1 SER 13 H 0.08 0.08 0.13 -0.55 8.46 8.20 1s1aA1 SER 13 HA 0.08 0.13 0.37 -0.75 4.49 4.32 1s1aA1 SER 13 HB2 0.02 0.06 0.07 -0.04 3.95 4.06 1s1aA1 SER 13 HB3 0.04 -0.02 0.11 -0.04 3.93 4.01 1s1aA1 ASP 14 H 0.08 0.02 -0.25 -0.55 8.40 7.71 1s1aA1 ASP 14 HA 0.07 0.19 0.66 -0.75 4.63 4.80 1s1aA1 ASP 14 HB2 0.05 0.05 0.06 -0.04 2.71 2.83 1s1aA1 ASP 14 HB3 0.05 -0.03 0.05 -0.04 2.70 2.73 1s1aA1 GLN 15 H 0.15 0.40 0.04 -0.55 8.47 8.52 1s1aA1 GLN 15 HA 0.19 0.07 0.68 -0.75 4.36 4.55 1s1aA1 GLN 15 HB2 0.35 0.06 0.06 -0.04 2.15 2.59 1s1aA1 GLN 15 HB3 0.26 -0.14 -0.03 -0.04 2.02 2.07 1s1aA1 GLN 15 HG2 0.28 0.20 -0.19 -0.04 2.40 2.65 1s1aA1 GLN 15 HG3 0.40 -0.03 -0.11 -0.04 2.39 2.61 1s1aA1 GLN 15 HE21 0.35 -0.04 -0.07 -0.04 6.97 7.17 1s1aA1 GLN 15 HE22 0.28 0.50 -0.25 -0.04 7.69 8.18 1s1aA1 LYS 16 H 0.12 -0.00 0.22 -0.55 8.42 8.20 1s1aA1 LYS 16 HA 0.05 0.28 1.00 -0.75 4.32 4.90 1s1aA1 LYS 16 HB2 0.03 -0.03 0.07 -0.04 1.87 1.90 1s1aA1 LYS 16 HB3 0.01 0.02 0.06 -0.04 1.79 1.84 1s1aA1 LYS 16 HG2 0.06 0.04 -0.26 -0.04 1.46 1.26 1s1aA1 LYS 16 HG3 0.03 -0.01 -0.04 -0.04 1.46 1.40 1s1aA1 LYS 16 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 1s1aA1 LYS 16 HD3 0.05 0.17 -0.11 -0.04 1.68 1.74 1s1aA1 LYS 16 HE2 0.04 0.01 -0.16 -0.04 2.99 2.84 1s1aA1 LYS 16 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1s1aA1 ASN 17 H 0.07 -0.03 0.15 -0.55 8.53 8.17 1s1aA1 ASN 17 HA -0.18 0.32 0.97 -0.75 4.76 5.11 1s1aA1 ASN 17 HB2 -0.04 0.01 0.13 -0.04 2.88 2.94 1s1aA1 ASN 17 HB3 -0.75 -0.08 0.27 -0.04 2.79 2.19 1s1aA1 ASN 17 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 1s1aA1 ASN 17 HD22 0.03 0.01 0.05 -0.04 7.74 7.79 1s1aA1 LEU 18 H -0.04 0.14 -0.25 -0.55 8.37 7.67 1s1aA1 LEU 18 HA -0.18 0.31 1.11 -0.75 4.35 4.84 1s1aA1 LEU 18 HB2 -0.31 -0.04 -0.04 -0.04 1.64 1.20 1s1aA1 LEU 18 HB3 -0.70 0.06 -0.14 -0.04 1.64 0.82 1s1aA1 LEU 18 HG 0.17 -0.15 -0.22 -0.04 1.64 1.40 1s1aA1 LEU 18 HD13 -0.06 0.01 -0.14 -0.04 0.93 0.70 1s1aA1 LEU 18 HD23 0.09 0.03 -0.14 -0.04 0.89 0.84 1s1aA1 ILE 19 H -0.22 0.76 0.27 -0.55 8.25 8.51 1s1aA1 ILE 19 HA -0.11 0.13 0.80 -0.75 4.18 4.25 1s1aA1 ILE 19 HB -0.10 -0.04 0.11 -0.04 1.89 1.81 1s1aA1 ILE 19 HG12 -0.09 -0.00 -0.10 -0.04 1.49 1.26 1s1aA1 ILE 19 HG13 -0.14 -0.05 -0.23 -0.04 1.21 0.75 1s1aA1 ILE 19 HG23 -0.04 0.01 -0.20 -0.04 0.93 0.66 1s1aA1 ILE 19 HD13 -0.08 0.02 -0.10 -0.04 0.88 0.68 1s1aA1 PHE 20 H 0.10 0.18 0.12 -0.55 8.34 8.19 1s1aA1 PHE 20 HA -0.02 0.18 0.87 -0.75 4.62 4.89 1s1aA1 PHE 20 HB2 -0.02 -0.04 0.12 -0.04 3.15 3.16 1s1aA1 PHE 20 HB3 -0.03 0.19 -0.02 -0.04 3.06 3.15 1s1aA1 PHE 20 HD2 -0.03 0.04 -0.13 -0.04 7.28 7.12 1s1aA1 PHE 20 HE2 -0.04 -0.02 -0.16 -0.04 7.38 7.12 1s1aA1 PHE 20 HZ 0.01 -0.02 -0.11 -0.04 7.32 7.15 1s1aA1 GLN 21 H 0.09 0.67 0.39 -0.55 8.47 9.07 1s1aA1 GLN 21 HA 0.04 0.17 0.91 -0.75 4.36 4.73 1s1aA1 GLN 21 HB2 0.01 -0.05 0.01 -0.04 2.15 2.08 1s1aA1 GLN 21 HB3 0.00 -0.09 0.06 -0.04 2.02 1.95 1s1aA1 GLN 21 HG2 0.01 0.08 -0.25 -0.04 2.40 2.20 1s1aA1 GLN 21 HG3 0.00 0.04 -0.49 -0.04 2.39 1.90 1s1aA1 GLN 21 HE21 -0.00 0.46 0.09 -0.04 6.97 7.47 1s1aA1 GLN 21 HE22 -0.01 -0.05 -0.07 -0.04 7.69 7.52 1s1aA1 GLY 22 H 0.01 0.12 0.17 -0.55 8.43 8.18 1s1aA1 GLY 22 HA2 -0.01 -0.01 0.41 -0.51 4.01 3.89 1s1aA1 GLY 22 HA3 -0.01 0.08 0.56 -0.51 4.01 4.13 1s1aA1 ASP 23 H -0.01 0.74 0.65 -0.55 8.40 9.23 1s1aA1 ASP 23 HA -0.02 0.15 0.72 -0.75 4.63 4.74 1s1aA1 ASP 23 HB2 -0.01 0.01 0.07 -0.04 2.71 2.74 1s1aA1 ASP 23 HB3 -0.02 -0.05 0.13 -0.04 2.70 2.72 1s1aA1 ALA 24 H 0.03 0.15 -0.06 -0.55 8.40 7.97 1s1aA1 ALA 24 HA 0.01 0.28 0.45 -0.75 4.34 4.32 1s1aA1 ALA 24 HB3 0.13 -0.06 0.02 -0.04 1.41 1.46 1s1aA1 GLN 25 H -0.02 0.52 0.24 -0.55 8.47 8.66 1s1aA1 GLN 25 HA -0.44 0.05 0.49 -0.75 4.36 3.70 1s1aA1 GLN 25 HB2 -0.18 -0.05 0.09 -0.04 2.15 1.96 1s1aA1 GLN 25 HB3 -0.17 0.16 -0.17 -0.04 2.02 1.80 1s1aA1 GLN 25 HG2 -0.06 0.17 -0.10 -0.04 2.40 2.37 1s1aA1 GLN 25 HG3 -0.06 -0.08 -0.25 -0.04 2.39 1.96 1s1aA1 GLN 25 HE21 -0.04 -0.07 -0.03 -0.04 6.97 6.79 1s1aA1 GLN 25 HE22 -0.04 0.11 -0.06 -0.04 7.69 7.67 1s1aA1 ILE 26 H -0.24 0.15 0.15 -0.55 8.25 7.77 1s1aA1 ILE 26 HA -0.01 0.23 0.79 -0.75 4.18 4.43 1s1aA1 ILE 26 HB -0.02 -0.04 0.13 -0.04 1.89 1.91 1s1aA1 ILE 26 HG12 -0.00 -0.07 -0.03 -0.04 1.49 1.34 1s1aA1 ILE 26 HG13 0.18 0.09 -0.08 -0.04 1.21 1.36 1s1aA1 ILE 26 HG23 0.10 -0.01 -0.34 -0.04 0.93 0.64 1s1aA1 ILE 26 HD13 0.14 0.01 -0.24 -0.04 0.88 0.74 1s1aA1 LYS 27 H 0.02 0.77 0.27 -0.55 8.42 8.93 1s1aA1 LYS 27 HA 0.01 0.04 0.69 -0.75 4.32 4.30 1s1aA1 LYS 27 HB2 0.01 0.01 -0.01 -0.04 1.87 1.84 1s1aA1 LYS 27 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.71 1s1aA1 ASN 28 H 0.03 0.13 0.11 -0.55 8.53 8.26 1s1aA1 ASN 28 HA 0.04 0.00 0.34 -0.75 4.76 4.39 1s1aA1 ASN 28 HB2 0.04 0.20 -0.08 -0.04 2.88 3.01 1s1aA1 ASN 28 HB3 0.04 0.01 0.16 -0.04 2.79 2.97 1s1aA1 ASN 28 HD21 0.02 0.01 -0.05 -0.04 7.03 6.97 1s1aA1 ASN 28 HD22 0.03 0.03 -0.06 -0.04 7.74 7.70 1s1aA1 ASN 29 H 0.08 0.02 -0.11 -0.55 8.53 7.97 1s1aA1 ASN 29 HA 0.14 0.17 0.08 -0.75 4.76 4.40 1s1aA1 ASN 29 HB2 0.09 0.21 -0.26 -0.04 2.88 2.87 1s1aA1 ASN 29 HB3 0.11 -0.06 0.16 -0.04 2.79 2.96 1s1aA1 ASN 29 HD21 0.06 -0.02 -0.05 -0.04 7.03 6.98 1s1aA1 ASN 29 HD22 0.07 0.02 -0.05 -0.04 7.74 7.74 1s1aA1 ALA 30 H 0.10 0.21 -0.53 -0.55 8.40 7.64 1s1aA1 ALA 30 HA 0.28 0.17 0.82 -0.75 4.34 4.85 1s1aA1 ALA 30 HB3 0.09 0.04 -0.10 -0.04 1.41 1.40 1s1aA1 VAL 31 H -0.17 0.63 0.24 -0.55 8.24 8.40 1s1aA1 VAL 31 HA -0.11 0.16 0.81 -0.75 4.13 4.24 1s1aA1 VAL 31 HB -0.48 -0.05 0.15 -0.04 2.12 1.70 1s1aA1 VAL 31 HG13 -0.13 -0.01 -0.32 -0.04 0.97 0.46 1s1aA1 VAL 31 HG23 -1.04 0.01 -0.16 -0.04 0.95 -0.28 1s1aA1 GLN 32 H -0.04 0.81 0.30 -0.55 8.47 9.00 1s1aA1 GLN 32 HA 0.00 0.07 0.79 -0.75 4.36 4.47 1s1aA1 GLN 32 HB2 -0.01 0.08 0.15 -0.04 2.15 2.33 1s1aA1 GLN 32 HB3 0.01 0.11 -0.02 -0.04 2.02 2.08 1s1aA1 GLN 32 HG2 0.01 0.04 -0.11 -0.04 2.40 2.30 1s1aA1 GLN 32 HG3 0.01 -0.02 -0.08 -0.04 2.39 2.25 1s1aA1 GLN 32 HE21 0.04 -0.06 -0.13 -0.04 6.97 6.77 1s1aA1 GLN 32 HE22 0.03 0.11 -0.17 -0.04 7.69 7.62 1s1aA1 LEU 33 H 0.00 0.54 0.17 -0.55 8.37 8.53 1s1aA1 LEU 33 HA -0.01 0.00 0.32 -0.75 4.35 3.90 1s1aA1 LEU 33 HB2 -0.00 0.00 0.08 -0.04 1.64 1.68 1s1aA1 LEU 33 HB3 -0.06 0.06 -0.10 -0.04 1.64 1.50 1s1aA1 LEU 33 HG -0.11 0.04 -0.09 -0.04 1.64 1.44 1s1aA1 LEU 33 HD13 -0.10 -0.01 -0.21 -0.04 0.93 0.56 1s1aA1 LEU 33 HD23 -0.07 0.01 -0.25 -0.04 0.89 0.54 1s1aA1 THR 34 H 0.08 0.02 -0.11 -0.55 8.28 7.72 1s1aA1 THR 34 HA 0.01 0.13 0.67 -0.75 4.39 4.45 1s1aA1 THR 34 HB 0.09 0.08 -0.07 -0.04 4.32 4.38 1s1aA1 THR 34 HG23 -0.08 -0.01 -0.37 -0.04 1.22 0.72 1s1aA1 LYS 35 H 0.01 0.03 0.01 -0.55 8.42 7.91 1s1aA1 LYS 35 HA -0.01 0.14 0.31 -0.75 4.32 4.02 1s1aA1 LYS 35 HB2 -0.02 0.01 0.10 -0.04 1.87 1.93 1s1aA1 LYS 35 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.73 1s1aA1 LYS 35 HG2 -0.03 -0.01 -0.33 -0.04 1.46 1.05 1s1aA1 LYS 35 HG3 -0.02 0.05 0.02 -0.04 1.46 1.47 1s1aA1 THR 36 H -0.01 0.27 0.16 -0.55 8.28 8.15 1s1aA1 THR 36 HA -0.01 0.19 0.66 -0.75 4.39 4.48 1s1aA1 THR 36 HB 0.01 -0.13 -0.34 -0.04 4.32 3.81 1s1aA1 THR 36 HG23 0.03 0.03 -0.36 -0.04 1.22 0.88 1s1aA1 ASP 37 H -0.02 0.63 0.13 -0.55 8.40 8.60 1s1aA1 ASP 37 HA -0.02 0.17 0.51 -0.75 4.63 4.53 1s1aA1 ASP 37 HB2 -0.02 -0.15 0.17 -0.04 2.71 2.67 1s1aA1 ASP 37 HB3 -0.04 0.09 0.04 -0.04 2.70 2.76 1s1aA1 SER 38 H -0.01 0.14 0.13 -0.55 8.46 8.16 1s1aA1 SER 38 HA -0.01 0.12 0.37 -0.75 4.49 4.21 1s1aA1 SER 38 HB2 -0.01 -0.05 0.11 -0.04 3.95 3.96 1s1aA1 SER 38 HB3 -0.01 0.05 0.03 -0.04 3.93 3.96 1s1aA1 ASN 39 H -0.00 0.02 -0.28 -0.55 8.53 7.72 1s1aA1 ASN 39 HA 0.00 0.24 0.76 -0.75 4.76 5.01 1s1aA1 ASN 39 HB2 0.01 0.05 0.14 -0.04 2.88 3.04 1s1aA1 ASN 39 HB3 0.00 0.00 0.01 -0.04 2.79 2.76 1s1aA1 GLY 40 H 0.00 0.49 -0.51 -0.55 8.43 7.87 1s1aA1 GLY 40 HA2 0.01 0.07 0.16 -0.51 4.01 3.74 1s1aA1 GLY 40 HA3 0.01 0.03 0.25 -0.51 4.01 3.79 1s1aA1 ASN 41 H 0.00 -0.05 -0.37 -0.55 8.53 7.57 1s1aA1 ASN 41 HA 0.03 0.25 0.85 -0.75 4.76 5.13 1s1aA1 ASN 41 HB2 0.01 -0.16 -0.04 -0.04 2.88 2.64 1s1aA1 ASN 41 HB3 0.02 0.10 -0.08 -0.04 2.79 2.79 1s1aA1 ASN 41 HD21 0.03 -0.01 -0.02 -0.04 7.03 7.00 1s1aA1 ASN 41 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.73 1s1aA1 PRO 42 HA 0.04 0.22 0.42 -0.51 4.44 4.61 1s1aA1 PRO 42 HB2 0.30 -0.01 -0.23 -0.04 2.28 2.31 1s1aA1 PRO 42 HB3 0.11 -0.01 -0.15 -0.04 2.02 1.94 1s1aA1 PRO 42 HG2 0.29 -0.01 0.03 -0.04 2.03 2.31 1s1aA1 PRO 42 HG3 0.15 0.04 0.10 -0.04 2.03 2.28 1s1aA1 PRO 42 HD2 0.07 0.07 0.21 -0.04 3.68 4.00 1s1aA1 PRO 42 HD3 0.06 0.17 0.13 -0.04 3.65 3.98 1s1aA1 VAL 43 H -0.04 0.43 0.15 -0.55 8.24 8.24 1s1aA1 VAL 43 HA -0.50 0.12 0.83 -0.75 4.13 3.83 1s1aA1 VAL 43 HB -0.16 -0.01 0.01 -0.04 2.12 1.92 1s1aA1 VAL 43 HG13 -0.10 0.00 -0.26 -0.04 0.97 0.58 1s1aA1 VAL 43 HG23 -0.06 0.10 -0.28 -0.04 0.95 0.67 1s1aA1 ALA 44 H -0.37 0.06 0.06 -0.55 8.40 7.60 1s1aA1 ALA 44 HA 0.01 0.12 0.37 -0.75 4.34 4.08 1s1aA1 ALA 44 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 1s1aA1 SER 45 H 0.01 0.59 0.16 -0.55 8.46 8.68 1s1aA1 SER 45 HA -0.01 -0.02 0.53 -0.75 4.49 4.24 1s1aA1 SER 45 HB2 -0.03 0.12 -0.04 -0.04 3.95 3.97 1s1aA1 SER 45 HB3 -0.01 -0.05 0.15 -0.04 3.93 3.97 1s1aA1 THR 46 H 0.00 0.43 0.31 -0.55 8.28 8.48 1s1aA1 THR 46 HA -0.02 0.15 0.86 -0.75 4.39 4.62 1s1aA1 THR 46 HB -0.02 0.18 -0.17 -0.04 4.32 4.28 1s1aA1 THR 46 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 1s1aA1 VAL 47 H -0.02 0.28 0.30 -0.55 8.24 8.24 1s1aA1 VAL 47 HA -0.06 0.28 1.01 -0.75 4.13 4.61 1s1aA1 VAL 47 HB -0.04 -0.04 0.05 -0.04 2.12 2.05 1s1aA1 VAL 47 HG13 -0.07 0.05 -0.10 -0.04 0.97 0.81 1s1aA1 VAL 47 HG23 -0.03 -0.04 -0.23 -0.04 0.95 0.60 1s1aA1 GLY 48 H -0.07 0.61 0.36 -0.55 8.43 8.78 1s1aA1 GLY 48 HA2 -0.02 0.07 0.88 -0.51 4.01 4.43 1s1aA1 GLY 48 HA3 -0.02 0.41 0.52 -0.51 4.01 4.41 1s1aA1 ARG 49 H 0.01 0.57 0.42 -0.55 8.46 8.91 1s1aA1 ARG 49 HA 0.01 0.21 0.93 -0.75 4.34 4.74 1s1aA1 ARG 49 HB2 0.04 -0.07 -0.07 -0.04 1.90 1.76 1s1aA1 ARG 49 HB3 0.11 0.19 0.15 -0.04 1.80 2.21 1s1aA1 ARG 49 HG2 -0.10 0.08 -0.28 -0.04 1.67 1.33 1s1aA1 ARG 49 HG3 -0.06 -0.17 -0.31 -0.04 1.67 1.10 1s1aA1 ARG 49 HD2 -0.38 0.02 -0.15 -0.04 3.22 2.67 1s1aA1 ARG 49 HD3 -0.21 0.16 -0.07 -0.04 3.22 3.06 1s1aA1 ILE 50 H 0.04 0.53 0.41 -0.55 8.25 8.68 1s1aA1 ILE 50 HA -0.13 0.42 0.96 -0.75 4.18 4.69 1s1aA1 ILE 50 HB -0.26 -0.01 -0.02 -0.04 1.89 1.56 1s1aA1 ILE 50 HG12 -0.09 -0.02 0.03 -0.04 1.49 1.37 1s1aA1 ILE 50 HG13 -0.06 -0.07 -0.08 -0.04 1.21 0.96 1s1aA1 ILE 50 HG23 -0.13 -0.02 -0.22 -0.04 0.93 0.52 1s1aA1 ILE 50 HD13 -0.30 -0.00 -0.14 -0.04 0.88 0.40 1s1aA1 LEU 51 H -0.14 0.43 0.32 -0.55 8.37 8.44 1s1aA1 LEU 51 HA -0.05 0.23 0.91 -0.75 4.35 4.68 1s1aA1 LEU 51 HB2 -0.07 -0.06 -0.02 -0.04 1.64 1.44 1s1aA1 LEU 51 HB3 -0.08 0.12 -0.04 -0.04 1.64 1.60 1s1aA1 LEU 51 HG -0.01 -0.09 -0.47 -0.04 1.64 1.02 1s1aA1 LEU 51 HD13 -0.02 0.01 -0.17 -0.04 0.93 0.70 1s1aA1 LEU 51 HD23 -0.33 -0.00 -0.31 -0.04 0.89 0.21 1s1aA1 PHE 52 H 0.28 0.52 0.32 -0.55 8.34 8.91 1s1aA1 PHE 52 HA -0.06 0.09 0.74 -0.75 4.62 4.64 1s1aA1 PHE 52 HB2 -0.08 -0.02 0.12 -0.04 3.15 3.13 1s1aA1 PHE 52 HB3 -0.09 0.05 0.13 -0.04 3.06 3.12 1s1aA1 PHE 52 HD2 -0.18 0.10 -0.02 -0.04 7.28 7.13 1s1aA1 PHE 52 HE2 -0.17 -0.02 -0.00 -0.04 7.38 7.15 1s1aA1 PHE 52 HZ -0.23 -0.01 0.03 -0.04 7.32 7.07 1s1aA1 SER 53 H -0.82 0.57 0.32 -0.55 8.46 7.98 1s1aA1 SER 53 HA -0.20 0.09 0.28 -0.75 4.49 3.91 1s1aA1 SER 53 HB2 -0.22 -0.02 -0.01 -0.04 3.95 3.66 1s1aA1 SER 53 HB3 -0.28 -0.00 -0.07 -0.04 3.93 3.54 1s1aA1 ALA 54 H -0.67 -0.01 -0.04 -0.55 8.40 7.14 1s1aA1 ALA 54 HA -0.04 0.02 0.49 -0.75 4.34 4.05 1s1aA1 ALA 54 HB3 0.19 0.00 0.05 -0.04 1.41 1.61 1s1aA1 GLN 55 H 0.05 0.04 0.19 -0.55 8.47 8.20 1s1aA1 GLN 55 HA 0.13 0.23 0.67 -0.75 4.36 4.64 1s1aA1 GLN 55 HB2 0.08 -0.07 0.09 -0.04 2.15 2.20 1s1aA1 GLN 55 HB3 0.34 -0.01 -0.01 -0.04 2.02 2.30 1s1aA1 GLN 55 HG2 0.03 0.07 -0.06 -0.04 2.40 2.40 1s1aA1 GLN 55 HG3 -0.04 0.03 0.05 -0.04 2.39 2.40 1s1aA1 GLN 55 HE21 -0.18 -0.05 -0.02 -0.04 6.97 6.68 1s1aA1 GLN 55 HE22 -0.12 0.04 0.00 -0.04 7.69 7.57 1s1aA1 VAL 56 H 0.18 0.77 0.36 -0.55 8.24 9.00 1s1aA1 VAL 56 HA 0.21 0.15 0.74 -0.75 4.13 4.48 1s1aA1 VAL 56 HB 0.06 -0.04 -0.02 -0.04 2.12 2.07 1s1aA1 VAL 56 HG13 0.19 -0.01 -0.32 -0.04 0.97 0.80 1s1aA1 VAL 56 HG23 0.02 0.02 -0.13 -0.04 0.95 0.82 1s1aA1 HIS 57 H -0.02 0.25 0.04 -0.55 8.41 8.14 1s1aA1 HIS 57 HA -1.16 0.14 0.72 -0.75 4.63 3.57 1s1aA1 HIS 57 HB2 -1.16 0.10 0.07 -0.04 3.26 2.23 1s1aA1 HIS 57 HB3 -0.46 0.02 0.16 -0.04 3.20 2.88 1s1aA1 HIS 57 HD2 -1.30 0.25 -0.04 -0.04 6.97 5.84 1s1aA1 HIS 57 HE1 -0.10 -0.09 -0.06 -0.04 7.75 7.46 1s1aA1 LEU 58 H -0.14 0.53 0.27 -0.55 8.37 8.48 1s1aA1 LEU 58 HA 0.08 0.00 0.40 -0.75 4.35 4.08 1s1aA1 LEU 58 HB2 0.08 -0.03 -0.06 -0.04 1.64 1.59 1s1aA1 LEU 58 HB3 0.20 0.18 0.00 -0.04 1.64 1.98 1s1aA1 LEU 58 HG 0.29 -0.06 -0.22 -0.04 1.64 1.60 1s1aA1 LEU 58 HD13 0.20 -0.02 -0.05 -0.04 0.93 1.01 1s1aA1 LEU 58 HD23 0.13 0.02 -0.16 -0.04 0.89 0.83 1s1aA1 TRP 59 H -0.27 0.44 0.16 -0.55 7.97 7.76 1s1aA1 TRP 59 HA -0.20 0.10 0.49 -0.75 4.62 4.25 1s1aA1 TRP 59 HB2 -0.06 0.10 0.11 -0.04 3.23 3.34 1s1aA1 TRP 59 HB3 -0.04 0.03 0.00 -0.04 3.23 3.19 1s1aA1 TRP 59 HD1 -0.03 -0.05 -0.32 -0.04 7.22 6.78 1s1aA1 TRP 59 HE1 0.00 0.55 -0.41 -0.04 10.20 10.31 1s1aA1 TRP 59 HE3 -0.02 0.03 -0.32 -0.04 7.59 7.25 1s1aA1 TRP 59 HZ2 0.02 0.11 0.01 -0.04 7.44 7.55 1s1aA1 TRP 59 HZ3 0.02 -0.04 -0.05 -0.04 7.13 7.02 1s1aA1 TRP 59 HH2 0.03 -0.01 -0.01 -0.04 7.19 7.15 1s1aA1 GLU 60 H 0.04 0.71 0.17 -0.55 8.60 8.98 1s1aA1 GLU 60 HA -0.24 0.13 0.95 -0.75 4.29 4.37 1s1aA1 GLU 60 HB2 -0.54 0.13 -0.14 -0.04 2.09 1.50 1s1aA1 GLU 60 HB3 -0.15 -0.08 0.14 -0.04 1.99 1.86 1s1aA1 GLU 60 HG2 -0.00 -0.31 -0.05 -0.04 2.34 1.93 1s1aA1 GLU 60 HG3 0.04 0.08 0.05 -0.04 2.34 2.47 1s1aA1 LYS 61 H -0.17 0.22 0.12 -0.55 8.42 8.02 1s1aA1 LYS 61 HA 0.32 0.14 0.41 -0.75 4.32 4.43 1s1aA1 LYS 61 HB2 0.12 0.05 0.11 -0.04 1.87 2.10 1s1aA1 LYS 61 HB3 0.03 -0.03 0.10 -0.04 1.79 1.84 1s1aA1 LYS 61 HG2 0.13 0.02 -0.13 -0.04 1.46 1.43 1s1aA1 LYS 61 HG3 0.27 0.03 0.06 -0.04 1.46 1.78 1s1aA1 SER 62 H 0.04 0.04 -0.15 -0.55 8.46 7.84 1s1aA1 SER 62 HA 0.07 0.14 0.44 -0.75 4.49 4.38 1s1aA1 SER 62 HB2 0.05 0.05 0.02 -0.04 3.95 4.03 1s1aA1 SER 62 HB3 0.05 -0.01 0.08 -0.04 3.93 4.01 1s1aA1 SER 63 H 0.04 0.03 -0.15 -0.55 8.46 7.83 1s1aA1 SER 63 HA 0.12 0.19 0.67 -0.75 4.49 4.72 1s1aA1 SER 63 HB2 0.12 0.05 0.05 -0.04 3.95 4.12 1s1aA1 SER 63 HB3 0.06 -0.03 0.01 -0.04 3.93 3.93 1s1aA1 SER 64 H 0.10 0.16 -0.31 -0.55 8.46 7.86 1s1aA1 SER 64 HA 0.13 0.01 0.28 -0.75 4.49 4.16 1s1aA1 SER 64 HB2 0.10 0.00 -0.15 -0.04 3.95 3.86 1s1aA1 SER 64 HB3 0.13 0.22 0.10 -0.04 3.93 4.34 1s1aA1 ARG 65 H 0.00 0.05 -0.08 -0.55 8.46 7.89 1s1aA1 ARG 65 HA -0.05 0.28 0.91 -0.75 4.34 4.73 1s1aA1 ARG 65 HB2 -0.21 -0.15 -0.05 -0.04 1.90 1.44 1s1aA1 ARG 65 HB3 -0.25 0.04 -0.13 -0.04 1.80 1.42 1s1aA1 ARG 65 HG2 -0.84 0.07 -0.31 -0.04 1.67 0.55 1s1aA1 ARG 65 HG3 -0.40 -0.00 -0.29 -0.04 1.67 0.94 1s1aA1 ARG 65 HD2 -0.63 0.03 -0.39 -0.04 3.22 2.18 1s1aA1 ARG 65 HD3 -1.75 -0.00 -0.17 -0.04 3.22 1.26 1s1aA1 VAL 66 H -0.02 0.60 0.36 -0.55 8.24 8.62 1s1aA1 VAL 66 HA 0.14 0.14 1.01 -0.75 4.13 4.66 1s1aA1 VAL 66 HB 0.07 -0.02 0.08 -0.04 2.12 2.22 1s1aA1 VAL 66 HG13 0.23 0.04 0.03 -0.04 0.97 1.23 1s1aA1 VAL 66 HG23 0.05 -0.00 -0.20 -0.04 0.95 0.75 1s1aA1 ALA 67 H 0.14 0.81 0.34 -0.55 8.40 9.14 1s1aA1 ALA 67 HA 0.04 0.14 0.76 -0.75 4.34 4.52 1s1aA1 ALA 67 HB3 0.12 0.00 0.00 -0.04 1.41 1.50 1s1aA1 ASN 68 H 0.05 0.53 0.45 -0.55 8.53 9.01 1s1aA1 ASN 68 HA -0.00 0.21 0.90 -0.75 4.76 5.12 1s1aA1 ASN 68 HB2 -0.10 0.03 0.28 -0.04 2.88 3.05 1s1aA1 ASN 68 HB3 -0.05 -0.02 0.22 -0.04 2.79 2.90 1s1aA1 ASN 68 HD21 -0.06 -0.05 -0.09 -0.04 7.03 6.80 1s1aA1 ASN 68 HD22 -0.08 0.00 -0.01 -0.04 7.74 7.61 1s1aA1 PHE 69 H -0.26 0.34 0.39 -0.55 8.34 8.25 1s1aA1 PHE 69 HA -0.17 0.28 0.96 -0.75 4.62 4.93 1s1aA1 PHE 69 HB2 -0.39 0.05 0.14 -0.04 3.15 2.91 1s1aA1 PHE 69 HB3 0.02 -0.00 -0.15 -0.04 3.06 2.89 1s1aA1 PHE 69 HD2 0.13 0.05 -0.34 -0.04 7.28 7.08 1s1aA1 PHE 69 HE2 0.06 0.00 -0.17 -0.04 7.38 7.23 1s1aA1 PHE 69 HZ 0.07 -0.00 -0.14 -0.04 7.32 7.20 1s1aA1 GLN 70 H -0.25 0.61 0.43 -0.55 8.47 8.71 1s1aA1 GLN 70 HA 0.04 0.33 1.06 -0.75 4.36 5.04 1s1aA1 GLN 70 HB2 -0.07 -0.00 -0.04 -0.04 2.15 2.00 1s1aA1 GLN 70 HB3 -0.12 -0.05 0.12 -0.04 2.02 1.93 1s1aA1 GLN 70 HG2 -0.04 -0.02 -0.31 -0.04 2.40 1.99 1s1aA1 GLN 70 HG3 -0.02 0.05 -0.03 -0.04 2.39 2.35 1s1aA1 GLN 70 HE21 -0.04 -0.02 -0.08 -0.04 6.97 6.79 1s1aA1 GLN 70 HE22 -0.04 -0.01 -0.13 -0.04 7.69 7.46 1s1aA1 SER 71 H 0.11 0.72 0.40 -0.55 8.46 9.15 1s1aA1 SER 71 HA 0.20 0.29 1.19 -0.75 4.49 5.42 1s1aA1 SER 71 HB2 0.30 -0.02 -0.02 -0.04 3.95 4.17 1s1aA1 SER 71 HB3 -0.12 -0.05 0.17 -0.04 3.93 3.89 1s1aA1 GLN 72 H 0.27 0.67 0.40 -0.55 8.47 9.27 1s1aA1 GLN 72 HA -0.00 0.40 1.21 -0.75 4.36 5.22 1s1aA1 GLN 72 HB2 0.03 -0.04 -0.01 -0.04 2.15 2.09 1s1aA1 GLN 72 HB3 0.10 -0.08 0.16 -0.04 2.02 2.17 1s1aA1 GLN 72 HG2 0.06 -0.03 -0.14 -0.04 2.40 2.25 1s1aA1 GLN 72 HG3 -0.02 0.11 0.06 -0.04 2.39 2.51 1s1aA1 GLN 72 HE21 -0.00 -0.03 -0.07 -0.04 6.97 6.84 1s1aA1 GLN 72 HE22 -0.01 0.03 -0.08 -0.04 7.69 7.59 1s1aA1 PHE 73 H -0.28 0.62 0.44 -0.55 8.34 8.56 1s1aA1 PHE 73 HA 0.24 0.13 0.63 -0.75 4.62 4.86 1s1aA1 PHE 73 HB2 0.07 0.09 0.23 -0.04 3.15 3.50 1s1aA1 PHE 73 HB3 0.41 0.01 -0.03 -0.04 3.06 3.40 1s1aA1 PHE 73 HD2 0.16 -0.01 -0.37 -0.04 7.28 7.02 1s1aA1 PHE 73 HE2 -0.17 -0.00 -0.13 -0.04 7.38 7.04 1s1aA1 PHE 73 HZ 0.34 0.01 -0.09 -0.04 7.32 7.54 1s1aA1 SER 74 H 0.30 0.40 0.39 -0.55 8.46 9.00 1s1aA1 SER 74 HA 0.04 0.47 1.14 -0.75 4.49 5.38 1s1aA1 SER 74 HB2 0.02 0.01 -0.01 -0.04 3.95 3.92 1s1aA1 SER 74 HB3 0.05 -0.01 -0.07 -0.04 3.93 3.85 1s1aA1 PHE 75 H -0.25 0.45 0.41 -0.55 8.34 8.39 1s1aA1 PHE 75 HA 0.03 0.19 0.95 -0.75 4.62 5.04 1s1aA1 PHE 75 HB2 -0.00 0.08 0.01 -0.04 3.15 3.20 1s1aA1 PHE 75 HB3 -0.03 -0.03 -0.14 -0.04 3.06 2.83 1s1aA1 PHE 75 HD2 0.08 0.01 -0.28 -0.04 7.28 7.04 1s1aA1 PHE 75 HE2 -0.44 -0.00 -0.13 -0.04 7.38 6.76 1s1aA1 PHE 75 HZ -0.60 -0.00 -0.08 -0.04 7.32 6.60 1s1aA1 SER 76 H 0.22 0.56 0.34 -0.55 8.46 9.03 1s1aA1 SER 76 HA 0.03 0.27 0.78 -0.75 4.49 4.82 1s1aA1 SER 76 HB2 0.06 -0.02 -0.23 -0.04 3.95 3.72 1s1aA1 SER 76 HB3 0.04 -0.01 -0.32 -0.04 3.93 3.61 1s1aA1 LEU 77 H 0.13 0.29 0.18 -0.55 8.37 8.42 1s1aA1 LEU 77 HA 0.05 0.38 0.93 -0.75 4.35 4.96 1s1aA1 LEU 77 HB2 0.15 -0.05 0.02 -0.04 1.64 1.72 1s1aA1 LEU 77 HB3 0.05 0.03 -0.05 -0.04 1.64 1.63 1s1aA1 LEU 77 HG 0.52 -0.05 -0.27 -0.04 1.64 1.80 1s1aA1 LEU 77 HD13 0.49 -0.01 -0.14 -0.04 0.93 1.23 1s1aA1 LEU 77 HD23 0.13 0.04 -0.10 -0.04 0.89 0.92 1s1aA1 LYS 78 H -0.01 0.31 0.25 -0.55 8.42 8.42 1s1aA1 LYS 78 HA 0.01 0.10 0.94 -0.75 4.32 4.62 1s1aA1 LYS 78 HB2 0.03 -0.02 -0.18 -0.04 1.87 1.66 1s1aA1 LYS 78 HB3 0.02 0.02 0.02 -0.04 1.79 1.82 1s1aA1 LYS 78 HG2 0.02 0.03 -0.01 -0.04 1.46 1.46 1s1aA1 LYS 78 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 1s1aA1 SER 79 H 0.00 0.32 0.18 -0.55 8.46 8.42 1s1aA1 SER 79 HA 0.03 0.14 0.72 -0.75 4.49 4.63 1s1aA1 SER 79 HB2 -0.04 0.01 -0.03 -0.04 3.95 3.86 1s1aA1 SER 79 HB3 -0.04 0.03 -0.06 -0.04 3.93 3.82 1s1aA1 PRO 80 HA 0.01 0.08 0.46 -0.51 4.44 4.49 1s1aA1 PRO 80 HB2 0.05 -0.02 0.03 -0.04 2.28 2.30 1s1aA1 PRO 80 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 1s1aA1 PRO 80 HG2 0.15 0.07 0.06 -0.04 2.03 2.27 1s1aA1 PRO 80 HG3 0.07 0.05 0.06 -0.04 2.03 2.17 1s1aA1 PRO 80 HD2 0.04 0.08 0.16 -0.04 3.68 3.92 1s1aA1 PRO 80 HD3 0.09 0.13 0.21 -0.04 3.65 4.05 1s1aA1 LEU 81 H -0.07 0.00 -0.33 -0.55 8.37 7.42 1s1aA1 LEU 81 HA -0.03 0.24 0.79 -0.75 4.35 4.59 1s1aA1 SER 82 H -0.04 -0.00 0.15 -0.55 8.46 8.02 1s1aA1 SER 82 HA -0.02 0.28 0.98 -0.75 4.49 4.98 1s1aA1 SER 82 HB2 -0.02 0.06 -0.04 -0.04 3.95 3.91 1s1aA1 SER 82 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 1s1aA1 ASN 83 H -0.03 -0.02 0.07 -0.55 8.53 8.00 1s1aA1 ASN 83 HA 0.05 0.24 0.65 -0.75 4.76 4.95 1s1aA1 ASN 83 HB2 0.07 -0.05 0.23 -0.04 2.88 3.09 1s1aA1 ASN 83 HB3 0.11 0.04 0.13 -0.04 2.79 3.03 1s1aA1 ASN 83 HD21 -0.02 0.03 0.05 -0.04 7.03 7.05 1s1aA1 ASN 83 HD22 -0.04 -0.00 0.05 -0.04 7.74 7.70 1s1aA1 GLY 84 H 0.01 0.35 -0.62 -0.55 8.43 7.61 1s1aA1 GLY 84 HA2 -0.09 0.15 0.20 -0.51 4.01 3.77 1s1aA1 GLY 84 HA3 -0.00 0.02 0.06 -0.51 4.01 3.58 1s1aA1 ALA 85 H -0.01 0.20 -0.21 -0.55 8.40 7.83 1s1aA1 ALA 85 HA 0.17 0.11 0.45 -0.75 4.34 4.32 1s1aA1 ALA 85 HB3 -0.21 0.00 -0.14 -0.04 1.41 1.02 1s1aA1 ASP 86 H 0.20 0.76 0.46 -0.55 8.40 9.27 1s1aA1 ASP 86 HA 0.17 -0.04 0.39 -0.75 4.63 4.39 1s1aA1 ASP 86 HB2 0.06 0.22 -0.06 -0.04 2.71 2.89 1s1aA1 ASP 86 HB3 0.14 0.10 -0.14 -0.04 2.70 2.75 1s1aA1 GLY 87 H 0.40 0.21 0.18 -0.55 8.43 8.68 1s1aA1 GLY 87 HA2 0.34 0.04 0.38 -0.51 4.01 4.26 1s1aA1 GLY 87 HA3 0.20 0.23 0.96 -0.51 4.01 4.89 1s1aA1 ILE 88 H 0.13 0.42 0.34 -0.55 8.25 8.60 1s1aA1 ILE 88 HA -0.07 0.32 1.13 -0.75 4.18 4.80 1s1aA1 ILE 88 HB 0.01 -0.06 -0.07 -0.04 1.89 1.72 1s1aA1 ILE 88 HG12 -0.13 0.03 -0.16 -0.04 1.49 1.19 1s1aA1 ILE 88 HG13 -0.09 0.10 0.03 -0.04 1.21 1.21 1s1aA1 ILE 88 HG23 -0.74 -0.01 -0.03 -0.04 0.93 0.12 1s1aA1 ILE 88 HD13 -0.40 -0.02 -0.17 -0.04 0.88 0.25 1s1aA1 ALA 89 H -0.01 0.62 0.41 -0.55 8.40 8.88 1s1aA1 ALA 89 HA 0.19 0.26 0.98 -0.75 4.34 5.02 1s1aA1 ALA 89 HB3 -0.01 -0.01 -0.19 -0.04 1.41 1.16 1s1aA1 PHE 90 H 0.23 0.51 0.35 -0.55 8.34 8.88 1s1aA1 PHE 90 HA -0.90 0.23 0.94 -0.75 4.62 4.13 1s1aA1 PHE 90 HB2 -0.63 -0.03 0.09 -0.04 3.15 2.54 1s1aA1 PHE 90 HB3 0.04 -0.05 0.23 -0.04 3.06 3.23 1s1aA1 PHE 90 HD2 -0.89 -0.01 -0.02 -0.04 7.28 6.31 1s1aA1 PHE 90 HE2 0.09 -0.04 -0.10 -0.04 7.38 7.29 1s1aA1 PHE 90 HZ 0.21 -0.03 -0.10 -0.04 7.32 7.37 1s1aA1 PHE 91 H -0.84 0.64 0.32 -0.55 8.34 7.90 1s1aA1 PHE 91 HA -0.51 0.24 1.04 -0.75 4.62 4.64 1s1aA1 PHE 91 HB2 -0.29 0.06 -0.01 -0.04 3.15 2.87 1s1aA1 PHE 91 HB3 -0.28 -0.06 -0.34 -0.04 3.06 2.34 1s1aA1 PHE 91 HD2 -0.30 0.03 -0.33 -0.04 7.28 6.63 1s1aA1 PHE 91 HE2 -0.19 0.05 -0.36 -0.04 7.38 6.84 1s1aA1 PHE 91 HZ -0.15 0.00 -0.28 -0.04 7.32 6.85 1s1aA1 ILE 92 H -0.17 0.65 0.37 -0.55 8.25 8.55 1s1aA1 ILE 92 HA -0.45 0.25 0.98 -0.75 4.18 4.20 1s1aA1 ILE 92 HB -0.14 -0.07 0.12 -0.04 1.89 1.76 1s1aA1 ILE 92 HG12 -0.43 0.03 -0.15 -0.04 1.49 0.90 1s1aA1 ILE 92 HG13 -0.45 -0.06 -0.34 -0.04 1.21 0.32 1s1aA1 ILE 92 HG23 -0.15 0.00 -0.13 -0.04 0.93 0.61 1s1aA1 ILE 92 HD13 -0.20 -0.01 -0.13 -0.04 0.88 0.50 1s1aA1 ALA 93 H -0.20 0.58 0.32 -0.55 8.40 8.56 1s1aA1 ALA 93 HA -0.02 0.17 0.71 -0.75 4.34 4.45 1s1aA1 ALA 93 HB3 0.08 0.01 -0.01 -0.04 1.41 1.44 1s1aA1 PRO 94 HA 0.03 0.19 0.58 -0.51 4.44 4.72 1s1aA1 PRO 94 HB2 0.00 -0.08 0.04 -0.04 2.28 2.21 1s1aA1 PRO 94 HB3 0.02 0.02 0.15 -0.04 2.02 2.16 1s1aA1 PRO 94 HG2 0.01 0.03 0.13 -0.04 2.03 2.17 1s1aA1 PRO 94 HG3 0.03 0.06 0.15 -0.04 2.03 2.23 1s1aA1 PRO 94 HD2 -0.00 0.04 0.25 -0.04 3.68 3.92 1s1aA1 PRO 94 HD3 0.00 0.46 0.38 -0.04 3.65 4.44 1s1aA1 PRO 95 HA -0.02 0.11 0.34 -0.51 4.44 4.36 1s1aA1 PRO 95 HB2 -0.02 -0.02 0.00 -0.04 2.28 2.19 1s1aA1 PRO 95 HB3 -0.02 0.06 -0.00 -0.04 2.02 2.02 1s1aA1 PRO 95 HG2 0.05 -0.01 -0.07 -0.04 2.03 1.96 1s1aA1 PRO 95 HG3 0.07 -0.00 -0.23 -0.04 2.03 1.82 1s1aA1 PRO 95 HD2 0.02 0.02 0.19 -0.04 3.68 3.87 1s1aA1 PRO 95 HD3 0.05 0.32 0.36 -0.04 3.65 4.34 1s1aA1 ASP 96 H -0.01 0.05 -0.30 -0.55 8.40 7.59 1s1aA1 ASP 96 HA -0.03 0.21 0.62 -0.75 4.63 4.68 1s1aA1 ASP 96 HB2 -0.02 -0.00 0.10 -0.04 2.71 2.74 1s1aA1 ASP 96 HB3 -0.03 -0.03 -0.00 -0.04 2.70 2.60 1s1aA1 THR 97 H -0.01 0.38 -0.51 -0.55 8.28 7.59 1s1aA1 THR 97 HA -0.02 -0.05 0.28 -0.75 4.39 3.86 1s1aA1 THR 97 HB 0.02 0.03 0.02 -0.04 4.32 4.35 1s1aA1 THR 97 HG23 0.07 0.01 -0.19 -0.04 1.22 1.07 1s1aA1 THR 98 H -0.03 0.21 0.15 -0.55 8.28 8.06 1s1aA1 THR 98 HA -0.02 0.14 0.62 -0.75 4.39 4.39 1s1aA1 THR 98 HB -0.02 -0.08 0.03 -0.04 4.32 4.21 1s1aA1 THR 98 HG23 -0.02 0.07 -0.21 -0.04 1.22 1.02 1s1aA1 ILE 99 H -0.04 0.06 0.03 -0.55 8.25 7.76 1s1aA1 ILE 99 HA -0.10 0.27 0.35 -0.75 4.18 3.94 1s1aA1 ILE 99 HB -0.04 -0.08 0.07 -0.04 1.89 1.79 1s1aA1 ILE 99 HG12 -0.08 0.16 -0.09 -0.04 1.49 1.44 1s1aA1 ILE 99 HG13 -0.04 -0.04 -0.02 -0.04 1.21 1.07 1s1aA1 ILE 99 HG23 -0.06 0.03 -0.21 -0.04 0.93 0.65 1s1aA1 ILE 99 HD13 -0.03 -0.03 -0.19 -0.04 0.88 0.58 1s1aA1 PRO 100 HA -0.04 0.02 0.35 -0.51 4.44 4.25 1s1aA1 PRO 100 HB2 -0.05 0.02 -0.51 -0.04 2.28 1.70 1s1aA1 PRO 100 HB3 -0.05 -0.03 -0.15 -0.04 2.02 1.75 1s1aA1 PRO 100 HG2 -0.16 0.13 -0.48 -0.04 2.03 1.47 1s1aA1 PRO 100 HG3 -0.11 0.12 -0.07 -0.04 2.03 1.92 1s1aA1 PRO 100 HD2 -0.12 -0.04 -0.25 -0.04 3.68 3.23 1s1aA1 PRO 100 HD3 -0.15 0.29 0.11 -0.04 3.65 3.85 1s1aA1 SER 101 H -0.02 0.11 0.08 -0.55 8.46 8.08 1s1aA1 SER 101 HA -0.02 0.02 0.39 -0.75 4.49 4.13 1s1aA1 SER 101 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.98 1s1aA1 SER 101 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.89 1s1aA1 GLY 102 H -0.01 0.11 0.17 -0.55 8.43 8.15 1s1aA1 GLY 102 HA2 0.00 -0.04 0.33 -0.51 4.01 3.79 1s1aA1 GLY 102 HA3 0.00 0.07 0.44 -0.51 4.01 4.01 1s1aA1 SER 103 H -0.02 0.27 -0.18 -0.55 8.46 7.98 1s1aA1 SER 103 HA 0.00 0.26 0.67 -0.75 4.49 4.67 1s1aA1 SER 103 HB2 -0.05 -0.20 -0.05 -0.04 3.95 3.61 1s1aA1 SER 103 HB3 -0.04 0.07 -0.33 -0.04 3.93 3.59 1s1aA1 GLY 104 H 0.00 0.01 -0.49 -0.55 8.43 7.41 1s1aA1 GLY 104 HA2 -0.01 0.13 0.26 -0.51 4.01 3.88 1s1aA1 GLY 104 HA3 0.00 0.01 0.20 -0.51 4.01 3.71 1s1aA1 GLY 105 H 0.01 0.16 -0.10 -0.55 8.43 7.95 1s1aA1 GLY 105 HA2 0.01 -0.07 0.19 -0.51 4.01 3.63 1s1aA1 GLY 105 HA3 0.05 0.02 0.33 -0.51 4.01 3.90 1s1aA1 GLY 106 H 0.16 0.12 0.13 -0.55 8.43 8.30 1s1aA1 GLY 106 HA2 0.27 0.08 0.31 -0.51 4.01 4.16 1s1aA1 GLY 106 HA3 0.43 0.06 0.28 -0.51 4.01 4.28 1s1aA1 LEU 107 H 0.13 0.43 -0.55 -0.55 8.37 7.83 1s1aA1 LEU 107 HA -0.04 0.13 0.56 -0.75 4.35 4.25 1s1aA1 LEU 107 HB2 0.03 0.15 -0.16 -0.04 1.64 1.62 1s1aA1 LEU 107 HB3 0.03 -0.05 0.09 -0.04 1.64 1.67 1s1aA1 LEU 107 HG 0.11 -0.07 -0.13 -0.04 1.64 1.51 1s1aA1 LEU 107 HD13 0.02 0.04 -0.17 -0.04 0.93 0.78 1s1aA1 LEU 107 HD23 -0.36 0.00 -0.17 -0.04 0.89 0.33 1s1aA1 LEU 108 H 0.06 0.39 -0.49 -0.55 8.37 7.79 1s1aA1 LEU 108 HA -0.03 -0.01 0.08 -0.75 4.35 3.64 1s1aA1 LEU 108 HB2 -0.01 0.10 -0.39 -0.04 1.64 1.30 1s1aA1 LEU 108 HB3 -0.05 -0.01 -0.14 -0.04 1.64 1.41 1s1aA1 LEU 108 HG 0.10 0.14 -0.44 -0.04 1.64 1.40 1s1aA1 LEU 108 HD13 0.06 -0.01 -0.28 -0.04 0.93 0.67 1s1aA1 LEU 108 HD23 0.07 0.03 -0.28 -0.04 0.89 0.67 1s1aA1 GLY 109 H -0.04 0.64 -0.49 -0.55 8.43 7.98 1s1aA1 GLY 109 HA2 -0.10 -0.07 0.09 -0.51 4.01 3.43 1s1aA1 GLY 109 HA3 -0.14 0.01 0.33 -0.51 4.01 3.70 1s1aA1 LEU 110 H -0.12 0.49 -0.21 -0.55 8.37 7.98 1s1aA1 LEU 110 HA -0.49 0.21 0.82 -0.75 4.35 4.13 1s1aA1 LEU 110 HB2 -0.24 0.07 -0.14 -0.04 1.64 1.28 1s1aA1 LEU 110 HB3 -0.90 -0.05 -0.20 -0.04 1.64 0.45 1s1aA1 LEU 110 HG -0.38 0.13 -0.43 -0.04 1.64 0.92 1s1aA1 LEU 110 HD13 -0.21 -0.02 -0.28 -0.04 0.93 0.38 1s1aA1 LEU 110 HD23 -1.14 0.02 -0.25 -0.04 0.89 -0.53 1s1aA1 PHE 111 H 0.04 0.22 0.07 -0.55 8.34 8.12 1s1aA1 PHE 111 HA -0.12 0.26 0.92 -0.75 4.62 4.92 1s1aA1 PHE 111 HB2 -0.21 -0.05 -0.09 -0.04 3.15 2.77 1s1aA1 PHE 111 HB3 -0.15 -0.00 -0.05 -0.04 3.06 2.81 1s1aA1 PHE 111 HD2 -0.17 0.07 -0.18 -0.04 7.28 6.96 1s1aA1 PHE 111 HE2 -0.14 -0.01 -0.48 -0.04 7.38 6.70 1s1aA1 PHE 111 HZ -0.13 -0.01 -0.47 -0.04 7.32 6.67 1s1aA1 ALA 112 H 0.06 0.16 -0.00 -0.55 8.40 8.08 1s1aA1 ALA 112 HA 0.00 0.29 0.46 -0.75 4.34 4.34 1s1aA1 ALA 112 HB3 -0.00 -0.01 -0.02 -0.04 1.41 1.34 1s1aA1 PRO 113 HA 0.00 0.07 0.37 -0.51 4.44 4.37 1s1aA1 PRO 113 HB2 0.02 -0.06 0.12 -0.04 2.28 2.32 1s1aA1 PRO 113 HB3 0.04 0.03 0.07 -0.04 2.02 2.11 1s1aA1 PRO 113 HG2 0.02 -0.02 0.15 -0.04 2.03 2.14 1s1aA1 PRO 113 HG3 0.03 0.14 0.14 -0.04 2.03 2.29 1s1aA1 PRO 113 HD2 0.01 0.04 0.16 -0.04 3.68 3.85 1s1aA1 PRO 113 HD3 0.01 0.29 0.06 -0.04 3.65 3.97 1s1aA1 GLY 114 H 0.01 0.15 -0.10 -0.55 8.43 7.94 1s1aA1 GLY 114 HA2 0.01 0.08 0.34 -0.51 4.01 3.93 1s1aA1 GLY 114 HA3 0.01 0.03 0.28 -0.51 4.01 3.81 1s1aA1 THR 115 H -0.00 0.26 -0.54 -0.55 8.28 7.45 1s1aA1 THR 115 HA -0.01 0.19 0.91 -0.75 4.39 4.73 1s1aA1 THR 115 HB 0.01 0.04 0.13 -0.04 4.32 4.46 1s1aA1 THR 115 HG23 0.00 -0.01 -0.22 -0.04 1.22 0.95 1s1aA1 ALA 116 H -0.06 0.35 -0.06 -0.55 8.40 8.08 1s1aA1 ALA 116 HA -0.14 0.03 0.28 -0.75 4.34 3.76 1s1aA1 ALA 116 HB3 -0.35 0.02 -0.04 -0.04 1.41 1.00 1s1aA1 GLN 117 H -0.13 0.10 -0.40 -0.55 8.47 7.50 1s1aA1 GLN 117 HA -0.25 0.15 0.98 -0.75 4.36 4.48 1s1aA1 GLN 117 HB2 -0.06 0.02 -0.01 -0.04 2.15 2.06 1s1aA1 GLN 117 HB3 -0.08 0.04 0.15 -0.04 2.02 2.09 1s1aA1 GLN 117 HG2 -0.28 -0.04 -0.16 -0.04 2.40 1.88 1s1aA1 GLN 117 HG3 -0.21 -0.05 -0.26 -0.04 2.39 1.83 1s1aA1 GLN 117 HE21 0.26 0.01 -0.10 -0.04 6.97 7.10 1s1aA1 GLN 117 HE22 0.19 -0.01 -0.10 -0.04 7.69 7.73 1s1aA1 ASN 118 H -0.06 0.51 -0.25 -0.55 8.53 8.19 1s1aA1 ASN 118 HA -0.02 0.10 0.83 -0.75 4.76 4.91 1s1aA1 ASN 118 HB2 -0.02 -0.01 0.06 -0.04 2.88 2.88 1s1aA1 ASN 118 HB3 -0.01 0.09 0.24 -0.04 2.79 3.07 1s1aA1 ASN 118 HD21 0.00 0.00 -0.01 -0.04 7.03 6.98 1s1aA1 ASN 118 HD22 -0.00 0.03 0.02 -0.04 7.74 7.75 1s1aA1 THR 119 H -0.02 0.19 0.11 -0.55 8.28 8.01 1s1aA1 THR 119 HA 0.01 0.39 0.43 -0.75 4.39 4.46 1s1aA1 THR 119 HB 0.01 0.05 0.04 -0.04 4.32 4.38 1s1aA1 THR 119 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.18 1s1aA1 SER 120 H 0.01 0.02 -0.13 -0.55 8.46 7.80 1s1aA1 SER 120 HA 0.02 0.21 0.56 -0.75 4.49 4.52 1s1aA1 SER 120 HB2 0.01 0.02 0.13 -0.04 3.95 4.08 1s1aA1 SER 120 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 1s1aA1 ALA 121 H 0.01 0.35 -0.50 -0.55 8.40 7.72 1s1aA1 ALA 121 HA 0.01 0.16 0.87 -0.75 4.34 4.63 1s1aA1 ALA 121 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 1s1aA1 ASN 122 H 0.03 0.32 -0.06 -0.55 8.53 8.28 1s1aA1 ASN 122 HA 0.01 0.15 0.97 -0.75 4.76 5.13 1s1aA1 ASN 122 HB2 0.11 0.15 0.07 -0.04 2.88 3.17 1s1aA1 ASN 122 HB3 0.04 -0.11 -0.02 -0.04 2.79 2.66 1s1aA1 ASN 122 HD21 0.13 0.18 -0.07 -0.04 7.03 7.22 1s1aA1 ASN 122 HD22 0.11 0.34 -0.08 -0.04 7.74 8.07 1s1aA1 GLN 123 H -0.03 0.15 0.01 -0.55 8.47 8.06 1s1aA1 GLN 123 HA 0.02 0.26 0.79 -0.75 4.36 4.68 1s1aA1 GLN 123 HB2 0.00 -0.09 0.20 -0.04 2.15 2.22 1s1aA1 GLN 123 HB3 0.02 -0.00 0.19 -0.04 2.02 2.19 1s1aA1 GLN 123 HG2 0.04 0.23 0.05 -0.04 2.40 2.68 1s1aA1 GLN 123 HG3 0.02 -0.03 -0.38 -0.04 2.39 1.96 1s1aA1 GLN 123 HE21 0.06 -0.11 -0.03 -0.04 6.97 6.85 1s1aA1 GLN 123 HE22 0.07 0.15 -0.08 -0.04 7.69 7.79 1s1aA1 VAL 124 H 0.00 0.23 0.05 -0.55 8.24 7.97 1s1aA1 VAL 124 HA -0.03 0.33 0.76 -0.75 4.13 4.43 1s1aA1 VAL 124 HB -0.17 0.11 -0.19 -0.04 2.12 1.83 1s1aA1 VAL 124 HG13 -0.27 -0.05 -0.20 -0.04 0.97 0.40 1s1aA1 VAL 124 HG23 -0.13 0.01 -0.23 -0.04 0.95 0.56 1s1aA1 ILE 125 H -0.03 0.57 0.32 -0.55 8.25 8.57 1s1aA1 ILE 125 HA 0.01 0.30 1.03 -0.75 4.18 4.77 1s1aA1 ILE 125 HB -0.02 -0.03 0.12 -0.04 1.89 1.92 1s1aA1 ILE 125 HG12 0.01 0.03 -0.01 -0.04 1.49 1.48 1s1aA1 ILE 125 HG13 -0.00 -0.03 -0.30 -0.04 1.21 0.84 1s1aA1 ILE 125 HG23 0.06 -0.00 -0.14 -0.04 0.93 0.81 1s1aA1 ILE 125 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 1s1aA1 ALA 126 H 0.03 0.65 0.35 -0.55 8.40 8.88 1s1aA1 ALA 126 HA -0.01 0.28 0.97 -0.75 4.34 4.82 1s1aA1 ALA 126 HB3 -0.00 -0.01 -0.17 -0.04 1.41 1.18 1s1aA1 VAL 127 H 0.13 0.68 0.32 -0.55 8.24 8.82 1s1aA1 VAL 127 HA 0.01 0.27 1.06 -0.75 4.13 4.71 1s1aA1 VAL 127 HB 0.38 -0.08 0.22 -0.04 2.12 2.60 1s1aA1 VAL 127 HG13 -0.07 0.00 -0.13 -0.04 0.97 0.73 1s1aA1 VAL 127 HG23 0.24 -0.00 -0.12 -0.04 0.95 1.03 1s1aA1 GLU 128 H -0.12 0.62 0.28 -0.55 8.60 8.84 1s1aA1 GLU 128 HA 0.02 0.25 1.08 -0.75 4.29 4.88 1s1aA1 GLU 128 HB2 0.01 0.01 -0.11 -0.04 2.09 1.95 1s1aA1 GLU 128 HB3 0.01 0.01 -0.14 -0.04 1.99 1.82 1s1aA1 GLU 128 HG2 -0.02 0.09 -0.02 -0.04 2.34 2.35 1s1aA1 GLU 128 HG3 -0.07 -0.13 -0.06 -0.04 2.34 2.04 1s1aA1 PHE 129 H 0.13 0.69 0.25 -0.55 8.34 8.86 1s1aA1 PHE 129 HA -0.41 0.16 0.83 -0.75 4.62 4.44 1s1aA1 PHE 129 HB2 -0.22 -0.07 0.25 -0.04 3.15 3.07 1s1aA1 PHE 129 HB3 -0.66 -0.02 0.04 -0.04 3.06 2.37 1s1aA1 PHE 129 HD2 -0.61 0.09 -0.08 -0.04 7.28 6.64 1s1aA1 PHE 129 HE2 0.03 -0.00 -0.14 -0.04 7.38 7.23 1s1aA1 PHE 129 HZ 0.11 -0.01 -0.15 -0.04 7.32 7.23 1s1aA1 ASP 130 H -0.13 0.64 0.15 -0.55 8.40 8.51 1s1aA1 ASP 130 HA 0.16 0.14 0.85 -0.75 4.63 5.03 1s1aA1 ASP 130 HB2 -0.10 -0.03 -0.01 -0.04 2.71 2.53 1s1aA1 ASP 130 HB3 -0.88 0.01 0.16 -0.04 2.70 1.95 1s1aA1 THR 131 H 0.30 0.36 0.15 -0.55 8.28 8.54 1s1aA1 THR 131 HA 0.32 0.15 0.84 -0.75 4.39 4.95 1s1aA1 THR 131 HB 0.20 0.02 0.05 -0.04 4.32 4.54 1s1aA1 THR 131 HG23 0.40 -0.00 -0.23 -0.04 1.22 1.35 1s1aA1 PHE 132 H 0.34 0.24 0.01 -0.55 8.34 8.38 1s1aA1 PHE 132 HA -0.02 0.16 0.93 -0.75 4.62 4.94 1s1aA1 PHE 132 HB2 0.06 0.05 -0.03 -0.04 3.15 3.19 1s1aA1 PHE 132 HB3 0.08 -0.01 0.13 -0.04 3.06 3.22 1s1aA1 PHE 132 HD2 -0.04 0.14 -0.12 -0.04 7.28 7.23 1s1aA1 PHE 132 HE2 -0.09 0.01 -0.00 -0.04 7.38 7.27 1s1aA1 PHE 132 HZ -0.08 0.01 0.01 -0.04 7.32 7.22 1s1aA1 TYR 133 H -1.14 0.10 0.04 -0.55 8.29 6.74 1s1aA1 TYR 133 HA -0.12 0.25 0.86 -0.75 4.56 4.79 1s1aA1 TYR 133 HB2 -0.14 0.17 0.07 -0.04 3.06 3.12 1s1aA1 TYR 133 HB3 0.06 0.12 -0.23 -0.04 2.98 2.89 1s1aA1 TYR 133 HD2 -0.05 -0.02 -0.41 -0.04 7.15 6.63 1s1aA1 TYR 133 HE2 -0.01 0.07 -0.14 -0.04 6.85 6.73 1s1aA1 ALA 134 H -1.27 0.02 0.01 -0.55 8.40 6.61 1s1aA1 ALA 134 HA -0.39 0.07 0.39 -0.75 4.34 3.66 1s1aA1 ALA 134 HB3 -0.35 -0.00 0.10 -0.04 1.41 1.11 1s1aA1 GLN 135 H -0.15 0.14 0.17 -0.55 8.47 8.08 1s1aA1 GLN 135 HA -0.21 0.25 0.11 -0.75 4.36 3.75 1s1aA1 GLN 135 HB2 -0.09 -0.08 0.05 -0.04 2.15 1.99 1s1aA1 GLN 135 HB3 -0.10 0.04 0.06 -0.04 2.02 1.97 1s1aA1 GLN 135 HG2 -0.08 -0.05 0.07 -0.04 2.40 2.31 1s1aA1 GLN 135 HG3 -0.06 -0.03 0.02 -0.04 2.39 2.28 1s1aA1 GLN 135 HE21 -0.14 0.40 -0.17 -0.04 6.97 7.01 1s1aA1 GLN 135 HE22 -0.05 0.09 -0.08 -0.04 7.69 7.61 1s1aA1 ASP 136 H -0.11 -0.02 -0.40 -0.55 8.40 7.33 1s1aA1 ASP 136 HA -0.07 0.16 0.48 -0.75 4.63 4.46 1s1aA1 ASP 136 HB2 -0.03 0.04 0.00 -0.04 2.71 2.69 1s1aA1 ASP 136 HB3 -0.04 0.01 0.03 -0.04 2.70 2.66 1s1aA1 SER 137 H -0.09 0.10 -0.19 -0.55 8.46 7.73 1s1aA1 SER 137 HA -0.07 0.25 0.91 -0.75 4.49 4.83 1s1aA1 SER 137 HB2 0.04 -0.03 0.01 -0.04 3.95 3.94 1s1aA1 SER 137 HB3 0.03 -0.01 -0.06 -0.04 3.93 3.86 1s1aA1 ASN 138 H -0.28 0.64 -0.03 -0.55 8.53 8.32 1s1aA1 ASN 138 HA -1.71 0.16 0.80 -0.75 4.76 3.26 1s1aA1 ASN 138 HB2 -0.29 0.05 -0.10 -0.04 2.88 2.50 1s1aA1 ASN 138 HB3 -0.54 0.03 0.10 -0.04 2.79 2.35 1s1aA1 ASN 138 HD21 0.35 -0.17 0.02 -0.04 7.03 7.19 1s1aA1 ASN 138 HD22 0.30 0.15 0.06 -0.04 7.74 8.21 1s1aA1 THR 139 H -0.75 0.22 -0.41 -0.55 8.28 6.79 1s1aA1 THR 139 HA -0.29 0.12 0.28 -0.75 4.39 3.74 1s1aA1 THR 139 HB -0.10 0.00 0.04 -0.04 4.32 4.22 1s1aA1 THR 139 HG23 -0.15 0.09 -0.10 -0.04 1.22 1.01 1s1aA1 TRP 140 H -1.16 -0.01 -0.47 -0.55 7.97 5.78 1s1aA1 TRP 140 HA -0.05 0.13 0.48 -0.75 4.62 4.42 1s1aA1 TRP 140 HB2 -0.07 -0.01 -0.06 -0.04 3.23 3.05 1s1aA1 TRP 140 HB3 -0.06 -0.05 -0.08 -0.04 3.23 3.00 1s1aA1 TRP 140 HD1 -0.02 0.05 -0.41 -0.04 7.22 6.80 1s1aA1 TRP 140 HE1 0.05 0.06 -0.07 -0.04 10.20 10.20 1s1aA1 TRP 140 HE3 -0.04 -0.00 -0.11 -0.04 7.59 7.39 1s1aA1 TRP 140 HZ2 0.04 -0.03 -0.14 -0.04 7.44 7.27 1s1aA1 TRP 140 HZ3 -0.02 0.00 -0.04 -0.04 7.13 7.04 1s1aA1 TRP 140 HH2 0.01 -0.04 -0.05 -0.04 7.19 7.07 1s1aA1 ASP 141 H -0.54 0.33 -0.33 -0.55 8.40 7.31 1s1aA1 ASP 141 HA -0.01 0.11 0.64 -0.75 4.63 4.62 1s1aA1 ASP 141 HB2 -0.15 0.08 0.08 -0.04 2.71 2.68 1s1aA1 ASP 141 HB3 -0.00 0.20 0.02 -0.04 2.70 2.88 1s1aA1 PRO 142 HA -0.29 0.06 0.44 -0.51 4.44 4.14 1s1aA1 PRO 142 HB2 -1.18 -0.02 -0.03 -0.04 2.28 1.01 1s1aA1 PRO 142 HB3 -0.38 0.04 0.04 -0.04 2.02 1.68 1s1aA1 PRO 142 HG2 -0.93 0.11 -0.05 -0.04 2.03 1.11 1s1aA1 PRO 142 HG3 -0.81 0.01 -0.06 -0.04 2.03 1.12 1s1aA1 PRO 142 HD2 -0.69 0.06 0.18 -0.04 3.68 3.19 1s1aA1 PRO 142 HD3 -0.37 0.16 0.12 -0.04 3.65 3.51 1s1aA1 ASN 143 H -0.34 0.09 0.05 -0.55 8.53 7.79 1s1aA1 ASN 143 HA -0.07 0.22 0.55 -0.75 4.76 4.71 1s1aA1 ASN 143 HB2 -0.05 0.03 0.09 -0.04 2.88 2.91 1s1aA1 ASN 143 HB3 -0.01 -0.02 0.19 -0.04 2.79 2.91 1s1aA1 ASN 143 HD21 0.09 -0.05 0.03 -0.04 7.03 7.06 1s1aA1 ASN 143 HD22 0.07 0.00 0.10 -0.04 7.74 7.87 1s1aA1 TYR 144 H -0.78 0.60 -0.31 -0.55 8.29 7.25 1s1aA1 TYR 144 HA -1.20 0.01 0.35 -0.75 4.56 2.97 1s1aA1 TYR 144 HB2 -0.17 0.07 0.09 -0.04 3.06 3.02 1s1aA1 TYR 144 HB3 -0.20 0.12 0.12 -0.04 2.98 2.97 1s1aA1 TYR 144 HD2 -0.03 0.25 -0.32 -0.04 7.15 7.00 1s1aA1 TYR 144 HE2 -0.01 -0.02 -0.15 -0.04 6.85 6.62 1s1aA1 PRO 145 HA 0.21 0.16 0.49 -0.51 4.44 4.79 1s1aA1 PRO 145 HB2 0.10 -0.00 -0.06 -0.04 2.28 2.28 1s1aA1 PRO 145 HB3 0.15 -0.00 0.14 -0.04 2.02 2.27 1s1aA1 PRO 145 HG2 0.07 0.18 0.25 -0.04 2.03 2.49 1s1aA1 PRO 145 HG3 0.01 -0.06 0.18 -0.04 2.03 2.12 1s1aA1 PRO 145 HD2 -0.07 0.07 0.26 -0.04 3.68 3.89 1s1aA1 PRO 145 HD3 0.02 0.09 0.15 -0.04 3.65 3.87 1s1aA1 HIS 146 H 0.06 0.56 0.32 -0.55 8.41 8.81 1s1aA1 HIS 146 HA 0.36 0.04 0.76 -0.75 4.63 5.04 1s1aA1 HIS 146 HB2 0.15 0.00 -0.02 -0.04 3.26 3.36 1s1aA1 HIS 146 HB3 0.26 0.07 -0.33 -0.04 3.20 3.16 1s1aA1 HIS 146 HD2 0.04 -0.03 -0.36 -0.04 6.97 6.59 1s1aA1 HIS 146 HE1 0.10 -0.01 -0.08 -0.04 7.75 7.72 1s1aA1 ILE 147 H 0.15 0.55 0.30 -0.55 8.25 8.70 1s1aA1 ILE 147 HA -0.47 0.29 1.03 -0.75 4.18 4.28 1s1aA1 ILE 147 HB -0.13 -0.04 0.06 -0.04 1.89 1.74 1s1aA1 ILE 147 HG12 -1.02 0.02 -0.05 -0.04 1.49 0.40 1s1aA1 ILE 147 HG13 -0.47 -0.08 -0.20 -0.04 1.21 0.43 1s1aA1 ILE 147 HG23 -0.59 0.02 -0.14 -0.04 0.93 0.18 1s1aA1 ILE 147 HD13 -0.39 -0.01 -0.13 -0.04 0.88 0.31 1s1aA1 GLY 148 H -0.22 0.56 0.34 -0.55 8.43 8.56 1s1aA1 GLY 148 HA2 0.01 0.29 1.08 -0.51 4.01 4.88 1s1aA1 GLY 148 HA3 0.06 -0.00 0.30 -0.51 4.01 3.86 1s1aA1 ILE 149 H -0.03 0.58 0.31 -0.55 8.25 8.56 1s1aA1 ILE 149 HA -0.01 0.23 0.99 -0.75 4.18 4.64 1s1aA1 ILE 149 HB -0.09 -0.05 0.12 -0.04 1.89 1.84 1s1aA1 ILE 149 HG12 0.05 0.04 -0.10 -0.04 1.49 1.43 1s1aA1 ILE 149 HG13 0.01 -0.05 -0.24 -0.04 1.21 0.89 1s1aA1 ILE 149 HG23 -0.04 -0.00 -0.18 -0.04 0.93 0.67 1s1aA1 ILE 149 HD13 0.12 0.03 -0.25 -0.04 0.88 0.74 1s1aA1 ASP 150 H -0.00 0.92 0.34 -0.55 8.40 9.11 1s1aA1 ASP 150 HA -0.06 0.09 0.89 -0.75 4.63 4.79 1s1aA1 ASP 150 HB2 0.06 -0.09 0.04 -0.04 2.71 2.68 1s1aA1 ASP 150 HB3 0.09 0.18 -0.13 -0.04 2.70 2.81 1s1aA1 VAL 151 H -0.07 0.26 0.06 -0.55 8.24 7.94 1s1aA1 VAL 151 HA 0.01 0.26 1.06 -0.75 4.13 4.71 1s1aA1 VAL 151 HB -0.07 -0.00 0.16 -0.04 2.12 2.17 1s1aA1 VAL 151 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 1s1aA1 VAL 151 HG23 -0.09 -0.01 -0.21 -0.04 0.95 0.60 1s1aA1 ASN 152 H 0.08 0.67 0.14 -0.55 8.53 8.88 1s1aA1 ASN 152 HA 0.16 -0.05 0.22 -0.75 4.76 4.33 1s1aA1 ASN 152 HB2 0.03 0.09 -0.01 -0.04 2.88 2.94 1s1aA1 ASN 152 HB3 0.05 0.05 0.29 -0.04 2.79 3.15 1s1aA1 ASN 152 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1s1aA1 ASN 152 HD22 0.02 -0.06 -0.07 -0.04 7.74 7.60 1s1aA1 SER 153 H 0.05 0.10 -0.55 -0.55 8.46 7.52 1s1aA1 SER 153 HA -0.46 0.29 0.53 -0.75 4.49 4.10 1s1aA1 SER 153 HB2 -0.13 0.08 -0.29 -0.04 3.95 3.57 1s1aA1 SER 153 HB3 -0.15 0.08 -0.15 -0.04 3.93 3.68 1s1aA1 ILE 154 H -1.03 0.58 0.14 -0.55 8.25 7.40 1s1aA1 ILE 154 HA -0.71 0.08 0.34 -0.75 4.18 3.13 1s1aA1 ILE 154 HB -1.26 -0.00 0.00 -0.04 1.89 0.59 1s1aA1 ILE 154 HG12 -0.98 0.00 -0.07 -0.04 1.49 0.40 1s1aA1 ILE 154 HG13 -0.86 -0.03 -0.03 -0.04 1.21 0.25 1s1aA1 ILE 154 HG23 -1.60 0.00 -0.25 -0.04 0.93 -0.96 1s1aA1 ILE 154 HD13 -0.11 0.02 -0.08 -0.04 0.88 0.67 1s1aA1 ARG 155 H -0.39 0.05 -0.38 -0.55 8.46 7.19 1s1aA1 ARG 155 HA 0.00 0.13 0.55 -0.75 4.34 4.27 1s1aA1 ARG 155 HB2 -0.01 -0.09 0.00 -0.04 1.90 1.76 1s1aA1 ARG 155 HB3 -0.10 -0.03 0.09 -0.04 1.80 1.72 1s1aA1 ARG 155 HG2 -0.01 0.10 -0.19 -0.04 1.67 1.53 1s1aA1 ARG 155 HG3 0.08 0.18 0.01 -0.04 1.67 1.90 1s1aA1 ARG 155 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 1s1aA1 ARG 155 HD3 0.07 -0.06 -0.01 -0.04 3.22 3.19 1s1aA1 SER 156 H -0.00 0.18 -0.02 -0.55 8.46 8.07 1s1aA1 SER 156 HA -0.08 0.04 0.30 -0.75 4.49 4.00 1s1aA1 SER 156 HB2 -0.00 -0.02 -0.08 -0.04 3.95 3.81 1s1aA1 SER 156 HB3 -0.02 0.02 -0.01 -0.04 3.93 3.89 1s1aA1 VAL 157 H -0.17 0.36 0.35 -0.55 8.24 8.24 1s1aA1 VAL 157 HA -0.09 0.12 0.59 -0.75 4.13 4.00 1s1aA1 VAL 157 HB -0.35 -0.03 0.14 -0.04 2.12 1.84 1s1aA1 VAL 157 HG13 -0.18 -0.01 0.10 -0.04 0.97 0.83 1s1aA1 VAL 157 HG23 -0.90 0.04 -0.04 -0.04 0.95 0.01 1s1aA1 LYS 158 H -0.09 0.20 -0.05 -0.55 8.42 7.92 1s1aA1 LYS 158 HA 0.03 0.12 0.64 -0.75 4.32 4.36 1s1aA1 LYS 158 HB2 0.12 0.07 -0.21 -0.04 1.87 1.80 1s1aA1 LYS 158 HB3 0.03 -0.10 -0.02 -0.04 1.79 1.66 1s1aA1 LYS 158 HG2 0.14 0.14 0.07 -0.04 1.46 1.76 1s1aA1 LYS 158 HG3 0.08 0.03 -0.04 -0.04 1.46 1.48 1s1aA1 THR 159 H 0.05 0.24 0.21 -0.55 8.28 8.23 1s1aA1 THR 159 HA 0.07 0.29 1.09 -0.75 4.39 5.08 1s1aA1 THR 159 HB 0.12 0.03 0.04 -0.04 4.32 4.47 1s1aA1 THR 159 HG23 -0.02 -0.01 -0.24 -0.04 1.22 0.91 1s1aA1 VAL 160 H 0.16 0.53 0.33 -0.55 8.24 8.71 1s1aA1 VAL 160 HA 0.14 0.10 0.78 -0.75 4.13 4.40 1s1aA1 VAL 160 HB 0.11 0.06 -0.05 -0.04 2.12 2.20 1s1aA1 VAL 160 HG13 0.13 0.00 -0.12 -0.04 0.97 0.94 1s1aA1 VAL 160 HG23 0.17 0.04 0.11 -0.04 0.95 1.23 1s1aA1 LYS 161 H 0.11 0.09 0.15 -0.55 8.42 8.23 1s1aA1 LYS 161 HA 0.30 0.22 0.57 -0.75 4.32 4.66 1s1aA1 LYS 161 HB2 -0.39 -0.03 0.11 -0.04 1.87 1.52 1s1aA1 LYS 161 HB3 -0.01 -0.05 0.11 -0.04 1.79 1.79 1s1aA1 LYS 161 HG2 0.05 0.04 -0.21 -0.04 1.46 1.30 1s1aA1 LYS 161 HG3 -0.16 0.11 0.06 -0.04 1.46 1.42 1s1aA1 LYS 161 HD2 -0.40 -0.02 -0.00 -0.04 1.69 1.22 1s1aA1 LYS 161 HD3 -0.10 -0.05 -0.04 -0.04 1.68 1.45 1s1aA1 LYS 161 HE2 -0.11 0.02 0.01 -0.04 2.99 2.88 1s1aA1 LYS 161 HE3 -0.09 -0.05 -0.01 -0.04 2.99 2.80 1s1aA1 TRP 162 H 0.34 0.63 0.17 -0.55 7.97 8.57 1s1aA1 TRP 162 HA -0.11 0.12 0.71 -0.75 4.62 4.60 1s1aA1 TRP 162 HB2 -0.11 0.04 -0.25 -0.04 3.23 2.87 1s1aA1 TRP 162 HB3 0.01 -0.04 -0.30 -0.04 3.23 2.86 1s1aA1 TRP 162 HD1 -1.87 0.01 -0.03 -0.04 7.22 5.29 1s1aA1 TRP 162 HE1 -0.29 -0.02 -0.09 -0.04 10.20 9.75 1s1aA1 TRP 162 HE3 0.07 0.04 -0.34 -0.04 7.59 7.32 1s1aA1 TRP 162 HZ2 0.15 0.00 -0.08 -0.04 7.44 7.47 1s1aA1 TRP 162 HZ3 0.20 -0.02 -0.48 -0.04 7.13 6.79 1s1aA1 TRP 162 HH2 0.37 -0.03 -0.15 -0.04 7.19 7.34 1s1aA1 ASP 163 H -0.64 0.19 0.03 -0.55 8.40 7.43 1s1aA1 ASP 163 HA -0.29 0.18 0.93 -0.75 4.63 4.70 1s1aA1 ASP 163 HB2 0.04 -0.03 0.04 -0.04 2.71 2.71 1s1aA1 ASP 163 HB3 -0.12 0.06 -0.06 -0.04 2.70 2.54 1s1aA1 ARG 164 H -0.43 0.18 0.10 -0.55 8.46 7.76 1s1aA1 ARG 164 HA -0.83 0.09 0.55 -0.75 4.34 3.39 1s1aA1 ARG 164 HB2 -0.39 0.03 0.01 -0.04 1.90 1.51 1s1aA1 ARG 164 HB3 -0.19 0.02 0.14 -0.04 1.80 1.72 1s1aA1 ARG 164 HG2 -0.08 -0.05 -0.32 -0.04 1.67 1.18 1s1aA1 ARG 164 HG3 -0.05 -0.01 -0.10 -0.04 1.67 1.47 1s1aA1 ARG 164 HD2 0.06 0.04 -0.07 -0.04 3.22 3.21 1s1aA1 ARG 164 HD3 -0.01 0.06 -0.01 -0.04 3.22 3.22 1s1aA1 ARG 165 H -0.09 0.23 0.11 -0.55 8.46 8.16 1s1aA1 ARG 165 HA -0.15 0.16 0.91 -0.75 4.34 4.50 1s1aA1 ARG 165 HB2 -0.35 0.00 0.14 -0.04 1.90 1.65 1s1aA1 ARG 165 HB3 -0.25 0.03 0.01 -0.04 1.80 1.56 1s1aA1 ARG 165 HG2 -0.30 0.06 -0.14 -0.04 1.67 1.25 1s1aA1 ARG 165 HG3 -0.52 0.07 -0.38 -0.04 1.67 0.80 1s1aA1 ARG 165 HD2 -1.59 -0.03 -0.03 -0.04 3.22 1.53 1s1aA1 ARG 165 HD3 -0.44 -0.01 -0.02 -0.04 3.22 2.71 1s1aA1 ASP 166 H -0.06 0.16 0.09 -0.55 8.40 8.04 1s1aA1 ASP 166 HA 0.00 0.14 0.50 -0.75 4.63 4.52 1s1aA1 ASP 166 HB2 -0.03 0.02 0.19 -0.04 2.71 2.85 1s1aA1 ASP 166 HB3 -0.02 0.00 0.16 -0.04 2.70 2.80 1s1aA1 GLY 167 H 0.03 0.77 0.45 -0.55 8.43 9.13 1s1aA1 GLY 167 HA2 0.03 -0.04 0.31 -0.51 4.01 3.80 1s1aA1 GLY 167 HA3 0.01 0.06 0.43 -0.51 4.01 3.99 1s1aA1 GLN 168 H 0.02 0.45 -0.32 -0.55 8.47 8.07 1s1aA1 GLN 168 HA 0.04 0.13 0.95 -0.75 4.36 4.72 1s1aA1 GLN 168 HB2 -0.04 0.04 0.07 -0.04 2.15 2.17 1s1aA1 GLN 168 HB3 0.07 -0.03 0.01 -0.04 2.02 2.03 1s1aA1 GLN 168 HG2 -0.02 0.00 -0.03 -0.04 2.40 2.32 1s1aA1 GLN 168 HG3 -0.05 0.13 -0.17 -0.04 2.39 2.26 1s1aA1 GLN 168 HE21 -0.15 -0.03 -0.01 -0.04 6.97 6.74 1s1aA1 GLN 168 HE22 -0.11 0.07 -0.04 -0.04 7.69 7.57 1s1aA1 SER 169 H 0.06 0.10 0.18 -0.55 8.46 8.26 1s1aA1 SER 169 HA -0.04 0.27 0.59 -0.75 4.49 4.55 1s1aA1 SER 169 HB2 0.03 -0.06 0.11 -0.04 3.95 4.00 1s1aA1 SER 169 HB3 -0.01 0.02 -0.06 -0.04 3.93 3.84 1s1aA1 LEU 170 H -0.41 0.63 0.46 -0.55 8.37 8.50 1s1aA1 LEU 170 HA -0.30 0.18 0.91 -0.75 4.35 4.38 1s1aA1 LEU 170 HB2 -0.41 0.02 0.04 -0.04 1.64 1.25 1s1aA1 LEU 170 HB3 -1.11 -0.05 0.18 -0.04 1.64 0.62 1s1aA1 LEU 170 HG -0.32 0.05 -0.27 -0.04 1.64 1.06 1s1aA1 LEU 170 HD13 -0.62 0.03 -0.23 -0.04 0.93 0.06 1s1aA1 LEU 170 HD23 -0.16 -0.01 -0.11 -0.04 0.89 0.57 1s1aA1 ASN 171 H -0.14 0.69 0.37 -0.55 8.53 8.90 1s1aA1 ASN 171 HA -0.11 0.14 0.87 -0.75 4.76 4.90 1s1aA1 ASN 171 HB2 -0.05 -0.02 0.18 -0.04 2.88 2.95 1s1aA1 ASN 171 HB3 -0.05 0.00 0.03 -0.04 2.79 2.74 1s1aA1 ASN 171 HD21 0.02 -0.07 -0.09 -0.04 7.03 6.85 1s1aA1 ASN 171 HD22 0.00 0.05 -0.11 -0.04 7.74 7.64 1s1aA1 VAL 172 H -0.29 0.76 0.49 -0.55 8.24 8.65 1s1aA1 VAL 172 HA -0.16 0.32 1.35 -0.75 4.13 4.89 1s1aA1 VAL 172 HB -1.57 -0.03 0.09 -0.04 2.12 0.56 1s1aA1 VAL 172 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.74 1s1aA1 VAL 172 HG23 -0.25 0.01 -0.24 -0.04 0.95 0.43 1s1aA1 LEU 173 H -0.08 0.69 0.41 -0.55 8.37 8.84 1s1aA1 LEU 173 HA -0.08 0.23 1.10 -0.75 4.35 4.85 1s1aA1 LEU 173 HB2 -0.04 -0.02 -0.02 -0.04 1.64 1.52 1s1aA1 LEU 173 HB3 -0.02 -0.03 0.21 -0.04 1.64 1.76 1s1aA1 LEU 173 HG -0.01 0.01 -0.26 -0.04 1.64 1.33 1s1aA1 LEU 173 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.84 1s1aA1 LEU 173 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.75 1s1aA1 VAL 174 H 0.02 0.75 0.40 -0.55 8.24 8.86 1s1aA1 VAL 174 HA 0.10 0.34 1.17 -0.75 4.13 4.99 1s1aA1 VAL 174 HB 0.13 -0.06 0.20 -0.04 2.12 2.35 1s1aA1 VAL 174 HG13 0.36 0.00 -0.15 -0.04 0.97 1.15 1s1aA1 VAL 174 HG23 0.22 -0.01 -0.09 -0.04 0.95 1.03 1s1aA1 THR 175 H 0.06 0.67 0.39 -0.55 8.28 8.86 1s1aA1 THR 175 HA -0.04 0.32 1.26 -0.75 4.39 5.18 1s1aA1 THR 175 HB -0.04 -0.07 0.08 -0.04 4.32 4.25 1s1aA1 THR 175 HG23 -0.11 0.01 -0.07 -0.04 1.22 1.01 1s1aA1 PHE 176 H -0.38 0.64 0.41 -0.55 8.34 8.46 1s1aA1 PHE 176 HA -0.25 0.32 1.13 -0.75 4.62 5.07 1s1aA1 PHE 176 HB2 -0.95 -0.00 -0.04 -0.04 3.15 2.12 1s1aA1 PHE 176 HB3 -1.57 -0.08 0.19 -0.04 3.06 1.56 1s1aA1 PHE 176 HD2 -0.13 0.08 -0.12 -0.04 7.28 7.07 1s1aA1 PHE 176 HE2 -0.01 0.13 -0.09 -0.04 7.38 7.37 1s1aA1 PHE 176 HZ -0.03 -0.04 0.06 -0.04 7.32 7.26 1s1aA1 ASN 177 H -0.65 0.55 0.20 -0.55 8.53 8.08 1s1aA1 ASN 177 HA -0.35 0.22 0.94 -0.75 4.76 4.81 1s1aA1 ASN 177 HB2 -0.22 0.08 0.04 -0.04 2.88 2.74 1s1aA1 ASN 177 HB3 -0.29 -0.10 0.24 -0.04 2.79 2.60 1s1aA1 ASN 177 HD21 -0.11 0.04 0.01 -0.04 7.03 6.93 1s1aA1 ASN 177 HD22 -0.12 0.04 0.00 -0.04 7.74 7.62 1s1aA1 PRO 178 HA -0.35 0.07 0.44 -0.51 4.44 4.10 1s1aA1 PRO 178 HB2 -0.03 0.05 -0.05 -0.04 2.28 2.21 1s1aA1 PRO 178 HB3 0.05 0.14 -0.13 -0.04 2.02 2.04 1s1aA1 PRO 178 HG2 -0.10 -0.04 0.01 -0.04 2.03 1.85 1s1aA1 PRO 178 HG3 -0.05 0.15 -0.06 -0.04 2.03 2.03 1s1aA1 PRO 178 HD2 -0.21 0.05 0.32 -0.04 3.68 3.80 1s1aA1 PRO 178 HD3 -0.18 0.30 0.10 -0.04 3.65 3.83 1s1aA1 SER 179 H -0.18 0.06 -0.24 -0.55 8.46 7.55 1s1aA1 SER 179 HA -0.07 0.17 0.45 -0.75 4.49 4.29 1s1aA1 SER 179 HB2 -0.07 0.03 0.07 -0.04 3.95 3.94 1s1aA1 SER 179 HB3 -0.10 -0.09 0.05 -0.04 3.93 3.74 1s1aA1 THR 180 H -0.19 0.03 -0.16 -0.55 8.28 7.41 1s1aA1 THR 180 HA -0.09 0.26 0.83 -0.75 4.39 4.63 1s1aA1 THR 180 HB -0.09 0.02 0.08 -0.04 4.32 4.29 1s1aA1 THR 180 HG23 -0.08 -0.00 -0.08 -0.04 1.22 1.02 1s1aA1 ARG 181 H -0.29 0.31 -0.03 -0.55 8.46 7.89 1s1aA1 ARG 181 HA -0.27 0.05 0.32 -0.75 4.34 3.68 1s1aA1 ARG 181 HB2 -0.04 0.22 -0.01 -0.04 1.90 2.03 1s1aA1 ARG 181 HB3 0.07 -0.07 0.08 -0.04 1.80 1.84 1s1aA1 ARG 181 HG2 0.04 -0.01 0.01 -0.04 1.67 1.66 1s1aA1 ARG 181 HG3 -0.05 0.10 -0.34 -0.04 1.67 1.34 1s1aA1 ARG 181 HD2 -0.02 0.02 -0.13 -0.04 3.22 3.04 1s1aA1 ARG 181 HD3 0.01 -0.12 -0.15 -0.04 3.22 2.92 1s1aA1 ASN 182 H -0.24 0.01 -0.21 -0.55 8.53 7.55 1s1aA1 ASN 182 HA 0.01 0.23 0.84 -0.75 4.76 5.08 1s1aA1 ASN 182 HB2 -0.11 -0.09 0.05 -0.04 2.88 2.69 1s1aA1 ASN 182 HB3 -0.03 0.01 -0.16 -0.04 2.79 2.57 1s1aA1 ASN 182 HD21 -0.06 0.03 -0.06 -0.04 7.03 6.90 1s1aA1 ASN 182 HD22 -0.08 -0.08 -0.05 -0.04 7.74 7.49 1s1aA1 LEU 183 H 0.15 0.72 0.39 -0.55 8.37 9.08 1s1aA1 LEU 183 HA 0.21 0.23 0.98 -0.75 4.35 5.01 1s1aA1 LEU 183 HB2 0.33 -0.01 0.07 -0.04 1.64 1.99 1s1aA1 LEU 183 HB3 0.24 -0.00 0.25 -0.04 1.64 2.08 1s1aA1 LEU 183 HG 0.19 0.00 -0.22 -0.04 1.64 1.57 1s1aA1 LEU 183 HD13 0.28 0.04 -0.13 -0.04 0.93 1.08 1s1aA1 LEU 183 HD23 0.18 -0.02 -0.12 -0.04 0.89 0.90 1s1aA1 ASP 184 H 0.05 0.74 0.37 -0.55 8.40 9.01 1s1aA1 ASP 184 HA 0.07 0.18 1.13 -0.75 4.63 5.25 1s1aA1 ASP 184 HB2 0.01 -0.03 0.09 -0.04 2.71 2.74 1s1aA1 ASP 184 HB3 0.02 0.02 -0.02 -0.04 2.70 2.68 1s1aA1 VAL 185 H 0.06 0.55 0.39 -0.55 8.24 8.69 1s1aA1 VAL 185 HA 0.08 0.29 1.17 -0.75 4.13 4.91 1s1aA1 VAL 185 HB 0.05 -0.02 0.15 -0.04 2.12 2.26 1s1aA1 VAL 185 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.81 1s1aA1 VAL 185 HG23 0.10 -0.00 -0.20 -0.04 0.95 0.81 1s1aA1 VAL 186 H 0.04 0.61 0.36 -0.55 8.24 8.70 1s1aA1 VAL 186 HA 0.06 0.30 1.10 -0.75 4.13 4.84 1s1aA1 VAL 186 HB 0.01 -0.03 0.19 -0.04 2.12 2.24 1s1aA1 VAL 186 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 1s1aA1 VAL 186 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.76 1s1aA1 ALA 187 H 0.12 0.66 0.39 -0.55 8.40 9.03 1s1aA1 ALA 187 HA -0.01 0.37 1.19 -0.75 4.34 5.15 1s1aA1 ALA 187 HB3 0.10 -0.03 -0.02 -0.04 1.41 1.43 1s1aA1 THR 188 H -0.05 0.66 0.40 -0.55 8.28 8.74 1s1aA1 THR 188 HA 0.10 0.36 1.14 -0.75 4.39 5.24 1s1aA1 THR 188 HB 0.04 0.07 -0.05 -0.04 4.32 4.34 1s1aA1 THR 188 HG23 0.02 -0.02 -0.29 -0.04 1.22 0.89 1s1aA1 TYR 189 H 0.21 0.51 0.28 -0.55 8.29 8.73 1s1aA1 TYR 189 HA 0.06 0.29 0.90 -0.75 4.56 5.06 1s1aA1 TYR 189 HB2 0.11 -0.06 0.16 -0.04 3.06 3.23 1s1aA1 TYR 189 HB3 0.06 -0.10 0.15 -0.04 2.98 3.05 1s1aA1 TYR 189 HD2 0.20 0.05 -0.04 -0.04 7.15 7.31 1s1aA1 TYR 189 HE2 0.12 0.08 -0.06 -0.04 6.85 6.95 1s1aA1 SER 190 H 0.19 0.23 0.20 -0.55 8.46 8.54 1s1aA1 SER 190 HA 0.07 0.13 0.35 -0.75 4.49 4.28 1s1aA1 SER 190 HB2 0.05 0.03 0.10 -0.04 3.95 4.09 1s1aA1 SER 190 HB3 0.07 0.05 0.16 -0.04 3.93 4.16 1s1aA1 ASP 191 H 0.11 0.02 -0.31 -0.55 8.40 7.67 1s1aA1 ASP 191 HA 0.03 0.18 0.57 -0.75 4.63 4.66 1s1aA1 ASP 191 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 1s1aA1 ASP 191 HB3 0.02 0.00 0.06 -0.04 2.70 2.75 1s1aA1 GLY 192 H 0.08 0.51 -0.40 -0.55 8.43 8.08 1s1aA1 GLY 192 HA2 0.04 0.05 0.24 -0.51 4.01 3.82 1s1aA1 GLY 192 HA3 0.03 0.16 0.72 -0.51 4.01 4.40 1s1aA1 THR 193 H 0.10 -0.05 -0.19 -0.55 8.28 7.60 1s1aA1 THR 193 HA -0.03 0.07 0.44 -0.75 4.39 4.12 1s1aA1 THR 193 HB 0.32 -0.12 0.12 -0.04 4.32 4.60 1s1aA1 THR 193 HG23 -0.10 0.03 -0.09 -0.04 1.22 1.02 1s1aA1 ARG 194 H -0.16 0.14 0.29 -0.55 8.46 8.18 1s1aA1 ARG 194 HA -0.00 0.34 1.11 -0.75 4.34 5.04 1s1aA1 ARG 194 HB2 -0.02 0.10 -0.02 -0.04 1.90 1.92 1s1aA1 ARG 194 HB3 -0.06 -0.06 0.13 -0.04 1.80 1.77 1s1aA1 ARG 194 HG2 0.01 0.01 -0.17 -0.04 1.67 1.49 1s1aA1 ARG 194 HG3 0.02 0.00 -0.04 -0.04 1.67 1.61 1s1aA1 ARG 194 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 1s1aA1 ARG 194 HD3 -0.01 -0.03 -0.06 -0.04 3.22 3.08 1s1aA1 TYR 195 H 0.19 0.67 0.44 -0.55 8.29 9.04 1s1aA1 TYR 195 HA 0.10 0.16 0.95 -0.75 4.56 5.01 1s1aA1 TYR 195 HB2 0.10 -0.07 0.07 -0.04 3.06 3.12 1s1aA1 TYR 195 HB3 0.14 0.06 0.02 -0.04 2.98 3.15 1s1aA1 TYR 195 HD2 0.20 0.19 -0.03 -0.04 7.15 7.46 1s1aA1 TYR 195 HE2 0.30 -0.01 -0.11 -0.04 6.85 6.99 1s1aA1 GLU 196 H 0.14 0.24 0.21 -0.55 8.60 8.64 1s1aA1 GLU 196 HA 0.09 0.40 1.16 -0.75 4.29 5.18 1s1aA1 GLU 196 HB2 0.05 -0.04 0.07 -0.04 2.09 2.13 1s1aA1 GLU 196 HB3 0.05 0.01 0.03 -0.04 1.99 2.04 1s1aA1 GLU 196 HG2 0.05 0.08 0.01 -0.04 2.34 2.43 1s1aA1 GLU 196 HG3 0.04 -0.10 -0.43 -0.04 2.34 1.81 1s1aA1 VAL 197 H 0.06 0.59 0.34 -0.55 8.24 8.69 1s1aA1 VAL 197 HA 0.07 0.10 0.64 -0.75 4.13 4.18 1s1aA1 VAL 197 HB 0.07 0.05 -0.24 -0.04 2.12 1.95 1s1aA1 VAL 197 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 1s1aA1 VAL 197 HG23 0.07 0.03 -0.20 -0.04 0.95 0.80 1s1aA1 SER 198 H 0.08 0.27 0.21 -0.55 8.46 8.48 1s1aA1 SER 198 HA 0.10 0.36 0.96 -0.75 4.49 5.16 1s1aA1 SER 198 HB2 0.05 0.01 0.01 -0.04 3.95 3.98 1s1aA1 SER 198 HB3 0.05 -0.05 -0.07 -0.04 3.93 3.81 1s1aA1 TYR 199 H 0.16 0.51 0.32 -0.55 8.29 8.73 1s1aA1 TYR 199 HA 0.03 0.07 0.64 -0.75 4.56 4.55 1s1aA1 TYR 199 HB2 0.04 0.08 -0.23 -0.04 3.06 2.91 1s1aA1 TYR 199 HB3 0.06 -0.03 -0.06 -0.04 2.98 2.91 1s1aA1 TYR 199 HD2 0.04 -0.03 -0.22 -0.04 7.15 6.90 1s1aA1 TYR 199 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.82 1s1aA1 GLU 200 H -0.59 0.16 0.16 -0.55 8.60 7.78 1s1aA1 GLU 200 HA -0.04 0.27 0.83 -0.75 4.29 4.60 1s1aA1 GLU 200 HB2 -0.15 -0.05 0.06 -0.04 2.09 1.91 1s1aA1 GLU 200 HB3 -0.28 -0.04 0.16 -0.04 1.99 1.79 1s1aA1 GLU 200 HG2 -0.08 -0.04 -0.21 -0.04 2.34 1.97 1s1aA1 GLU 200 HG3 -0.07 0.16 -0.03 -0.04 2.34 2.37 1s1aA1 VAL 201 H 0.15 0.80 0.38 -0.55 8.24 9.01 1s1aA1 VAL 201 HA 0.09 0.11 0.77 -0.75 4.13 4.34 1s1aA1 VAL 201 HB 0.40 0.04 -0.27 -0.04 2.12 2.25 1s1aA1 VAL 201 HG13 0.19 -0.00 -0.07 -0.04 0.97 1.05 1s1aA1 VAL 201 HG23 0.09 -0.02 -0.28 -0.04 0.95 0.71 1s1aA1 ASP 202 H 0.04 0.21 0.06 -0.55 8.40 8.16 1s1aA1 ASP 202 HA 0.05 0.16 0.72 -0.75 4.63 4.80 1s1aA1 ASP 202 HB2 -0.02 0.07 0.08 -0.04 2.71 2.80 1s1aA1 ASP 202 HB3 -0.05 -0.00 0.20 -0.04 2.70 2.81 1s1aA1 VAL 203 H -0.03 0.32 0.07 -0.55 8.24 8.05 1s1aA1 VAL 203 HA -0.11 0.06 0.25 -0.75 4.13 3.58 1s1aA1 VAL 203 HB -0.11 0.03 -0.03 -0.04 2.12 1.97 1s1aA1 VAL 203 HG13 -0.60 0.04 -0.05 -0.04 0.97 0.31 1s1aA1 VAL 203 HG23 -0.10 0.03 -0.06 -0.04 0.95 0.77 1s1aA1 ARG 204 H -0.35 0.05 -0.37 -0.55 8.46 7.24 1s1aA1 ARG 204 HA -1.59 0.17 0.32 -0.75 4.34 2.48 1s1aA1 ARG 204 HB2 -0.54 -0.02 -0.05 -0.04 1.90 1.25 1s1aA1 ARG 204 HB3 -1.36 0.02 -0.03 -0.04 1.80 0.39 1s1aA1 ARG 204 HG2 -1.22 0.02 -0.07 -0.04 1.67 0.36 1s1aA1 ARG 204 HG3 -0.46 -0.07 -0.02 -0.04 1.67 1.08 1s1aA1 ARG 204 HD2 -0.37 -0.01 -0.09 -0.04 3.22 2.71 1s1aA1 ARG 204 HD3 -0.14 0.06 -0.11 -0.04 3.22 2.98 1s1aA1 SER 205 H -0.21 0.32 -0.31 -0.55 8.46 7.71 1s1aA1 SER 205 HA -0.11 0.17 0.69 -0.75 4.49 4.49 1s1aA1 SER 205 HB2 -0.04 -0.00 0.10 -0.04 3.95 3.97 1s1aA1 SER 205 HB3 -0.10 -0.07 0.01 -0.04 3.93 3.73 1s1aA1 VAL 206 H -0.08 0.22 -0.32 -0.55 8.24 7.51 1s1aA1 VAL 206 HA 0.02 0.23 0.95 -0.75 4.13 4.58 1s1aA1 VAL 206 HB -0.01 -0.01 0.00 -0.04 2.12 2.06 1s1aA1 VAL 206 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.75 1s1aA1 VAL 206 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.75 1s1aA1 LEU 207 H 0.05 0.48 0.11 -0.55 8.37 8.46 1s1aA1 LEU 207 HA 0.11 0.20 0.90 -0.75 4.35 4.80 1s1aA1 LEU 207 HB2 0.14 0.00 -0.05 -0.04 1.64 1.70 1s1aA1 LEU 207 HB3 0.13 0.06 -0.09 -0.04 1.64 1.70 1s1aA1 LEU 207 HG 0.03 -0.12 -0.42 -0.04 1.64 1.09 1s1aA1 LEU 207 HD13 -0.00 -0.02 -0.17 -0.04 0.93 0.69 1s1aA1 LEU 207 HD23 0.02 0.01 -0.26 -0.04 0.89 0.62 1s1aA1 PRO 208 HA 0.25 0.07 0.45 -0.51 4.44 4.71 1s1aA1 PRO 208 HB2 0.07 -0.10 0.15 -0.04 2.28 2.35 1s1aA1 PRO 208 HB3 0.10 0.02 0.13 -0.04 2.02 2.22 1s1aA1 PRO 208 HG2 0.10 0.17 -0.11 -0.04 2.03 2.15 1s1aA1 PRO 208 HG3 0.07 -0.03 0.12 -0.04 2.03 2.16 1s1aA1 PRO 208 HD2 0.10 0.08 0.12 -0.04 3.68 3.94 1s1aA1 PRO 208 HD3 0.10 0.15 0.13 -0.04 3.65 3.99 1s1aA1 GLU 209 H -0.26 0.07 0.17 -0.55 8.60 8.02 1s1aA1 GLU 209 HA -1.35 0.06 0.47 -0.75 4.29 2.72 1s1aA1 GLU 209 HB2 -0.25 -0.06 0.16 -0.04 2.09 1.90 1s1aA1 GLU 209 HB3 -0.61 0.20 0.22 -0.04 1.99 1.76 1s1aA1 GLU 209 HG2 -2.51 0.03 0.00 -0.04 2.34 -0.18 1s1aA1 GLU 209 HG3 -0.95 -0.01 0.13 -0.04 2.34 1.47 1s1aA1 TRP 210 H 0.14 0.05 -0.04 -0.55 7.97 7.57 1s1aA1 TRP 210 HA -0.01 0.33 1.08 -0.75 4.62 5.26 1s1aA1 TRP 210 HB2 -0.10 -0.07 0.09 -0.04 3.23 3.11 1s1aA1 TRP 210 HB3 -0.08 0.05 -0.04 -0.04 3.23 3.12 1s1aA1 TRP 210 HD1 -0.20 -0.09 -0.02 -0.04 7.22 6.87 1s1aA1 TRP 210 HE1 -0.39 -0.05 -0.04 -0.04 10.20 9.68 1s1aA1 TRP 210 HE3 -0.06 -0.01 -0.45 -0.04 7.59 7.03 1s1aA1 TRP 210 HZ2 -0.55 -0.05 -0.05 -0.04 7.44 6.74 1s1aA1 TRP 210 HZ3 -0.04 0.16 -0.12 -0.04 7.13 7.09 1s1aA1 TRP 210 HH2 -0.15 0.16 -0.03 -0.04 7.19 7.13 1s1aA1 VAL 211 H 0.16 0.58 0.33 -0.55 8.24 8.75 1s1aA1 VAL 211 HA 0.06 0.15 0.90 -0.75 4.13 4.48 1s1aA1 VAL 211 HB -0.04 0.12 0.09 -0.04 2.12 2.25 1s1aA1 VAL 211 HG13 0.06 -0.02 -0.43 -0.04 0.97 0.54 1s1aA1 VAL 211 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.68 1s1aA1 ARG 212 H -0.06 0.71 0.27 -0.55 8.46 8.83 1s1aA1 ARG 212 HA -0.02 0.16 0.91 -0.75 4.34 4.64 1s1aA1 ARG 212 HB2 -0.08 0.04 -0.02 -0.04 1.90 1.80 1s1aA1 ARG 212 HB3 -0.10 0.03 0.01 -0.04 1.80 1.70 1s1aA1 ARG 212 HG2 0.00 0.12 -0.03 -0.04 1.67 1.72 1s1aA1 ARG 212 HG3 -0.01 -0.18 -0.16 -0.04 1.67 1.29 1s1aA1 ARG 212 HD2 -0.05 0.18 0.05 -0.04 3.22 3.36 1s1aA1 ARG 212 HD3 -0.06 -0.00 -0.06 -0.04 3.22 3.06 1s1aA1 VAL 213 H -0.07 0.21 0.23 -0.55 8.24 8.07 1s1aA1 VAL 213 HA -0.53 0.35 1.17 -0.75 4.13 4.37 1s1aA1 VAL 213 HB -0.08 0.03 0.07 -0.04 2.12 2.11 1s1aA1 VAL 213 HG13 -0.32 -0.01 -0.17 -0.04 0.97 0.43 1s1aA1 VAL 213 HG23 -0.17 -0.02 -0.01 -0.04 0.95 0.71 1s1aA1 GLY 214 H -0.95 0.57 0.39 -0.55 8.43 7.89 1s1aA1 GLY 214 HA2 -0.40 -0.05 0.45 -0.51 4.01 3.51 1s1aA1 GLY 214 HA3 -0.39 0.32 0.66 -0.51 4.01 4.09 1s1aA1 PHE 215 H -0.01 0.46 0.41 -0.55 8.34 8.65 1s1aA1 PHE 215 HA -0.03 0.34 1.20 -0.75 4.62 5.37 1s1aA1 PHE 215 HB2 -0.30 -0.08 0.04 -0.04 3.15 2.77 1s1aA1 PHE 215 HB3 -0.25 0.01 0.06 -0.04 3.06 2.84 1s1aA1 PHE 215 HD2 -0.69 -0.02 -0.18 -0.04 7.28 6.34 1s1aA1 PHE 215 HE2 -2.99 -0.02 -0.13 -0.04 7.38 4.20 1s1aA1 PHE 215 HZ -1.32 0.00 -0.10 -0.04 7.32 5.86 1s1aA1 SER 216 H 0.05 0.56 0.43 -0.55 8.46 8.96 1s1aA1 SER 216 HA -0.05 0.23 1.06 -0.75 4.49 4.97 1s1aA1 SER 216 HB2 -0.46 -0.02 -0.20 -0.04 3.95 3.23 1s1aA1 SER 216 HB3 -0.33 -0.06 -0.04 -0.04 3.93 3.46 1s1aA1 ALA 217 H -0.13 0.58 0.41 -0.55 8.40 8.72 1s1aA1 ALA 217 HA -0.22 0.25 0.82 -0.75 4.34 4.43 1s1aA1 ALA 217 HB3 -0.44 -0.03 0.01 -0.04 1.41 0.91 1s1aA1 ALA 218 H -0.36 0.40 0.34 -0.55 8.40 8.24 1s1aA1 ALA 218 HA -0.11 0.27 0.82 -0.75 4.34 4.56 1s1aA1 ALA 218 HB3 -0.05 -0.01 -0.07 -0.04 1.41 1.23 1s1aA1 SER 219 H -0.00 0.62 0.41 -0.55 8.46 8.94 1s1aA1 SER 219 HA 0.07 0.02 0.65 -0.75 4.49 4.47 1s1aA1 SER 219 HB2 0.10 0.00 0.21 -0.04 3.95 4.22 1s1aA1 SER 219 HB3 0.16 0.12 0.12 -0.04 3.93 4.29 1s1aA1 GLY 220 H -0.04 0.15 0.06 -0.55 8.43 8.05 1s1aA1 GLY 220 HA2 -0.01 0.12 0.81 -0.51 4.01 4.42 1s1aA1 GLY 220 HA3 -0.05 -0.06 0.47 -0.51 4.01 3.87 1s1aA1 GLU 221 H -0.08 0.09 0.18 -0.55 8.60 8.24 1s1aA1 GLU 221 HA 0.03 0.13 0.56 -0.75 4.29 4.26 1s1aA1 GLU 221 HB2 -0.05 -0.02 0.08 -0.04 2.09 2.05 1s1aA1 GLU 221 HB3 0.01 0.05 0.07 -0.04 1.99 2.09 1s1aA1 GLU 221 HG2 -0.00 0.05 -0.00 -0.04 2.34 2.34 1s1aA1 GLU 221 HG3 -0.02 -0.08 0.07 -0.04 2.34 2.27 1s1aA1 GLN 222 H -0.20 -0.08 -0.03 -0.55 8.47 7.61 1s1aA1 GLN 222 HA -0.15 0.16 0.68 -0.75 4.36 4.29 1s1aA1 GLN 222 HB2 -0.53 -0.13 0.00 -0.04 2.15 1.45 1s1aA1 GLN 222 HB3 -0.23 0.32 0.04 -0.04 2.02 2.12 1s1aA1 GLN 222 HG2 -0.28 -0.15 -0.05 -0.04 2.40 1.87 1s1aA1 GLN 222 HG3 -0.22 0.03 0.00 -0.04 2.39 2.16 1s1aA1 GLN 222 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.92 1s1aA1 GLN 222 HE22 0.03 -0.04 -0.03 -0.04 7.69 7.61 1s1aA1 TYR 223 H -0.66 0.19 0.09 -0.55 8.29 7.37 1s1aA1 TYR 223 HA 0.02 0.37 0.88 -0.75 4.56 5.07 1s1aA1 TYR 223 HB2 0.02 0.04 -0.20 -0.04 3.06 2.87 1s1aA1 TYR 223 HB3 -0.00 0.09 -0.49 -0.04 2.98 2.54 1s1aA1 TYR 223 HD2 -0.01 0.04 -0.46 -0.04 7.15 6.68 1s1aA1 TYR 223 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.80 1s1aA1 GLN 224 H 0.19 0.45 0.23 -0.55 8.47 8.79 1s1aA1 GLN 224 HA 0.04 0.13 0.59 -0.75 4.36 4.37 1s1aA1 GLN 224 HB2 -0.07 -0.01 -0.09 -0.04 2.15 1.93 1s1aA1 GLN 224 HB3 -0.04 -0.04 -0.19 -0.04 2.02 1.71 1s1aA1 GLN 224 HG2 0.01 0.27 -0.28 -0.04 2.40 2.35 1s1aA1 GLN 224 HG3 -0.64 0.12 -0.46 -0.04 2.39 1.37 1s1aA1 GLN 224 HE21 0.22 0.05 -0.42 -0.04 6.97 6.77 1s1aA1 GLN 224 HE22 0.34 -0.10 -0.52 -0.04 7.69 7.37 1s1aA1 THR 225 H -0.01 0.57 0.37 -0.55 8.28 8.66 1s1aA1 THR 225 HA 0.06 0.14 0.55 -0.75 4.39 4.39 1s1aA1 THR 225 HB 0.04 0.03 -0.01 -0.04 4.32 4.34 1s1aA1 THR 225 HG23 0.04 0.05 -0.01 -0.04 1.22 1.26 1s1aA1 HIS 226 H 0.15 0.16 0.06 -0.55 8.41 8.23 1s1aA1 HIS 226 HA 0.09 0.20 0.79 -0.75 4.63 4.96 1s1aA1 HIS 226 HB2 -0.01 -0.13 0.16 -0.04 3.26 3.25 1s1aA1 HIS 226 HB3 -0.03 0.04 -0.00 -0.04 3.20 3.16 1s1aA1 HIS 226 HD2 0.04 -0.04 -0.35 -0.04 6.97 6.58 1s1aA1 HIS 226 HE1 0.06 0.10 0.01 -0.04 7.75 7.88 1s1aA1 THR 227 H 0.12 0.60 0.12 -0.55 8.28 8.58 1s1aA1 THR 227 HA 0.03 0.30 0.95 -0.75 4.39 4.92 1s1aA1 THR 227 HB 0.09 -0.07 0.14 -0.04 4.32 4.43 1s1aA1 THR 227 HG23 0.06 0.02 -0.26 -0.04 1.22 0.99 1s1aA1 LEU 228 H -0.08 0.67 0.36 -0.55 8.37 8.77 1s1aA1 LEU 228 HA -0.01 0.12 0.80 -0.75 4.35 4.51 1s1aA1 LEU 228 HB2 -0.40 -0.01 0.05 -0.04 1.64 1.23 1s1aA1 LEU 228 HB3 -0.39 -0.06 0.21 -0.04 1.64 1.35 1s1aA1 LEU 228 HG -0.13 0.01 -0.21 -0.04 1.64 1.26 1s1aA1 LEU 228 HD13 -0.78 0.04 -0.00 -0.04 0.93 0.14 1s1aA1 LEU 228 HD23 -1.02 -0.01 -0.11 -0.04 0.89 -0.29 1s1aA1 GLU 229 H 0.15 0.65 0.44 -0.55 8.60 9.29 1s1aA1 GLU 229 HA 0.22 0.12 0.83 -0.75 4.29 4.71 1s1aA1 GLU 229 HB2 0.13 -0.01 0.00 -0.04 2.09 2.18 1s1aA1 GLU 229 HB3 0.13 0.02 0.01 -0.04 1.99 2.11 1s1aA1 GLU 229 HG2 0.10 0.03 -0.11 -0.04 2.34 2.32 1s1aA1 GLU 229 HG3 0.11 -0.01 -0.27 -0.04 2.34 2.13 1s1aA1 SER 230 H 0.28 0.25 0.31 -0.55 8.46 8.76 1s1aA1 SER 230 HA 0.15 0.25 0.49 -0.75 4.49 4.63 1s1aA1 SER 230 HB2 0.14 0.01 0.15 -0.04 3.95 4.21 1s1aA1 SER 230 HB3 0.13 0.25 -0.08 -0.04 3.93 4.18 1s1aA1 TRP 231 H 0.32 0.63 0.26 -0.55 7.97 8.63 1s1aA1 TRP 231 HA 0.32 0.29 0.87 -0.75 4.62 5.35 1s1aA1 TRP 231 HB2 0.28 0.07 -0.15 -0.04 3.23 3.38 1s1aA1 TRP 231 HB3 0.43 -0.06 -0.04 -0.04 3.23 3.51 1s1aA1 TRP 231 HD1 0.46 0.17 0.06 -0.04 7.22 7.87 1s1aA1 TRP 231 HE1 0.34 -0.02 -0.09 -0.04 10.20 10.39 1s1aA1 TRP 231 HE3 0.19 -0.02 -0.14 -0.04 7.59 7.57 1s1aA1 TRP 231 HZ2 0.24 -0.01 -0.17 -0.04 7.44 7.47 1s1aA1 TRP 231 HZ3 0.14 -0.02 -0.16 -0.04 7.13 7.04 1s1aA1 TRP 231 HH2 0.16 0.11 -0.13 -0.04 7.19 7.29 1s1aA1 SER 232 H 0.45 0.77 0.47 -0.55 8.46 9.60 1s1aA1 SER 232 HA -0.16 0.21 1.09 -0.75 4.49 4.88 1s1aA1 SER 232 HB2 -0.08 0.04 0.15 -0.04 3.95 4.01 1s1aA1 SER 232 HB3 0.03 -0.05 0.00 -0.04 3.93 3.87 1s1aA1 PHE 233 H -0.63 0.63 0.45 -0.55 8.34 8.23 1s1aA1 PHE 233 HA -0.22 0.35 1.11 -0.75 4.62 5.10 1s1aA1 PHE 233 HB2 -0.62 0.00 -0.15 -0.04 3.15 2.35 1s1aA1 PHE 233 HB3 -2.15 -0.06 0.05 -0.04 3.06 0.86 1s1aA1 PHE 233 HD2 -0.12 -0.04 -0.20 -0.04 7.28 6.87 1s1aA1 PHE 233 HE2 -0.01 -0.01 -0.18 -0.04 7.38 7.14 1s1aA1 PHE 233 HZ -0.15 -0.01 -0.16 -0.04 7.32 6.97 1s1aA1 THR 234 H -0.88 0.55 0.44 -0.55 8.28 7.85 1s1aA1 THR 234 HA -0.25 0.29 1.04 -0.75 4.39 4.71 1s1aA1 THR 234 HB -0.20 -0.02 -0.03 -0.04 4.32 4.03 1s1aA1 THR 234 HG23 -0.18 0.00 0.03 -0.04 1.22 1.02 1s1aA1 SER 235 H -0.06 0.60 0.43 -0.55 8.46 8.89 1s1aA1 SER 235 HA -0.02 0.33 0.99 -0.75 4.49 5.03 1s1aA1 SER 235 HB2 0.17 0.06 0.01 -0.04 3.95 4.14 1s1aA1 SER 235 HB3 0.11 -0.04 -0.09 -0.04 3.93 3.88 1s1aA1 THR 236 H 0.03 0.55 0.36 -0.55 8.28 8.67 1s1aA1 THR 236 HA 0.00 0.23 0.99 -0.75 4.39 4.86 1s1aA1 THR 236 HB -0.02 -0.05 0.10 -0.04 4.32 4.31 1s1aA1 THR 236 HG23 -0.02 0.03 -0.09 -0.04 1.22 1.11 1s1aA1 LEU 237 H -0.04 0.54 0.25 -0.55 8.37 8.57 1s1aA1 LEU 237 HA -0.07 0.04 0.38 -0.75 4.35 3.95 1s1aA1 LEU 237 HB2 -0.12 -0.05 0.18 -0.04 1.64 1.61 1s1aA1 LEU 237 HB3 -0.20 -0.05 -0.14 -0.04 1.64 1.20 1s1aA1 LEU 237 HG -0.20 0.21 0.02 -0.04 1.64 1.63 1s1aA1 LEU 237 HD13 -0.47 -0.04 -0.09 -0.04 0.93 0.29 1s1aA1 LEU 237 HD23 -0.24 -0.03 -0.41 -0.04 0.89 0.17 1s1aA1 LEU 238 H -0.08 0.54 0.20 -0.55 8.37 8.49 1s1aA1 LEU 238 HA -0.11 0.15 0.95 -0.75 4.35 4.59 1s1aA1 LEU 238 HB2 -0.03 0.06 0.06 -0.04 1.64 1.68 1s1aA1 LEU 238 HB3 -0.01 0.03 0.03 -0.04 1.64 1.65 1s1aA1 LEU 238 HG -0.03 0.12 -0.32 -0.04 1.64 1.37 1s1aA1 LEU 238 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 1s1aA1 LEU 238 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.84 1s1aA1 TYR 239 H 0.08 0.14 0.15 -0.55 8.29 8.12 1s1aA1 TYR 239 HA 0.00 0.14 0.73 -0.75 4.56 4.68 1s1aA1 TYR 239 HB2 -0.00 -0.06 0.18 -0.04 3.06 3.13 1s1aA1 TYR 239 HB3 -0.00 0.12 0.01 -0.04 2.98 3.07 1s1aA1 TYR 239 HD2 0.00 0.06 0.01 -0.04 7.15 7.19 1s1aA1 TYR 239 HE2 0.01 0.05 -0.00 -0.04 6.85 6.87 1s1aA1 THR 240 H 0.09 0.17 0.10 -0.55 8.28 8.09 1s1aA1 THR 240 HA 0.02 0.06 0.55 -0.75 4.39 4.27 1s1aA1 THR 240 HB 0.02 -0.03 0.10 -0.04 4.32 4.36 1s1aA1 THR 240 HG23 -0.02 -0.00 0.06 -0.04 1.22 1.22