============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 17 1.000 14.212 -15.793 -4.526 -99.200 -91.000 PHE 35 1.000 1.630 -10.227 -2.921 -99.200 -91.000 HIS 37 0.900 -0.888 -13.665 0.813 -99.200 -91.000 HIS 40 0.900 -0.686 -6.646 -2.165 -99.200 -91.000 HIS 51 0.900 -3.549 -17.198 -4.058 -99.200 -91.000 HIS 52 0.900 -5.714 -17.643 -12.514 -99.200 -91.000 HIS 63 0.900 0.556 -18.417 -14.841 -99.200 -91.000 TYR 73 0.840 2.977 -24.989 -22.717 -99.200 -91.000 HIS 81 0.900 6.008 -8.045 -15.236 -99.200 -91.000 HIS 101 0.900 -0.298 -3.000 -7.812 -99.200 -91.000 HIS 115 0.900 -2.920 7.424 -11.568 -99.200 -91.000 TRP 126 1.040 5.374 1.243 -13.071 -99.200 -91.000 TRP6 126 1.020 5.275 -0.610 -14.532 -99.200 -91.000 HIS 131 0.900 10.906 -6.906 -10.916 -99.200 -91.000 TYR 179 0.840 -3.391 30.975 -2.339 -99.200 -91.000 TYR 190 0.840 -14.649 33.103 -22.691 -99.200 -91.000 PHE 195 1.000 -4.908 25.223 -11.599 -99.200 -91.000 HIS 197 0.900 0.083 25.193 -9.241 -99.200 -91.000 HIS 200 0.900 -7.856 22.975 -8.971 -99.200 -91.000 PHE 217 1.000 3.587 0.905 -8.032 -99.200 -91.000 HIS 218 0.900 0.895 8.566 -6.314 -99.200 -91.000 HIS 229 0.900 3.517 22.114 -14.065 -99.200 -91.000 HIS 230 0.900 1.702 16.451 -20.284 -99.200 -91.000 HIS 245 0.900 0.834 20.816 -25.476 -99.200 -91.000 TYR 263 0.840 -3.416 26.655 -20.641 -99.200 -91.000 HIS 264 0.900 -10.977 24.935 -23.443 -99.200 -91.000 HIS 271 0.900 -12.197 20.549 -13.403 -99.200 -91.000 HIS 288 0.900 -12.499 30.553 -19.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ofyA1 ALA 1 HA -0.00 -0.12 0.23 -0.75 4.34 3.69 1ofyA1 ALA 1 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.39 1ofyA1 ALA 2 H -0.00 0.09 0.06 -0.55 8.40 8.00 1ofyA1 ALA 2 HA 0.00 0.12 0.58 -0.75 4.34 4.29 1ofyA1 ALA 2 HB3 0.00 -0.03 0.06 -0.04 1.41 1.40 1ofyA1 LEU 3 H 0.00 0.06 0.12 -0.55 8.37 8.00 1ofyA1 LEU 3 HA -0.00 0.14 0.55 -0.75 4.35 4.28 1ofyA1 LEU 3 HB2 0.00 -0.08 0.07 -0.04 1.64 1.59 1ofyA1 LEU 3 HB3 -0.00 0.07 0.00 -0.04 1.64 1.66 1ofyA1 LEU 3 HG -0.00 -0.04 0.07 -0.04 1.64 1.62 1ofyA1 LEU 3 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1ofyA1 LEU 3 HD23 -0.01 0.04 -0.03 -0.04 0.89 0.85 1ofyA1 GLU 4 H -0.00 0.10 0.14 -0.55 8.60 8.29 1ofyA1 GLU 4 HA -0.00 0.11 0.46 -0.75 4.29 4.11 1ofyA1 GLU 4 HB2 -0.00 0.00 0.12 -0.04 2.09 2.17 1ofyA1 GLU 4 HB3 -0.00 -0.07 0.13 -0.04 1.99 2.00 1ofyA1 GLU 4 HG2 0.00 0.28 -0.22 -0.04 2.34 2.36 1ofyA1 GLU 4 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 1ofyA1 PRO 5 HA 0.00 -0.02 0.43 -0.51 4.44 4.33 1ofyA1 PRO 5 HB2 0.00 0.06 -0.07 -0.04 2.28 2.24 1ofyA1 PRO 5 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 1ofyA1 PRO 5 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 1ofyA1 PRO 5 HG3 0.00 0.04 0.09 -0.04 2.03 2.13 1ofyA1 PRO 5 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 1ofyA1 PRO 5 HD3 0.00 0.19 0.27 -0.04 3.65 4.06 1ofyA1 THR 6 H 0.00 0.12 0.12 -0.55 8.28 7.98 1ofyA1 THR 6 HA 0.02 0.19 0.72 -0.75 4.39 4.58 1ofyA1 THR 6 HB 0.05 -0.12 0.06 -0.04 4.32 4.27 1ofyA1 THR 6 HG23 0.04 0.01 -0.16 -0.04 1.22 1.07 1ofyA1 ASP 7 H 0.03 0.20 0.14 -0.55 8.40 8.22 1ofyA1 ASP 7 HA 0.01 0.13 0.60 -0.75 4.63 4.62 1ofyA1 ASP 7 HB2 0.03 0.01 0.11 -0.04 2.71 2.82 1ofyA1 ASP 7 HB3 0.02 0.04 -0.01 -0.04 2.70 2.71 1ofyA1 SER 8 H 0.04 0.04 -0.06 -0.55 8.46 7.93 1ofyA1 SER 8 HA 0.01 0.16 0.35 -0.75 4.49 4.26 1ofyA1 SER 8 HB2 0.03 0.05 0.07 -0.04 3.95 4.06 1ofyA1 SER 8 HB3 0.09 0.09 0.08 -0.04 3.93 4.16 1ofyA1 GLY 9 H -0.01 0.11 -0.50 -0.55 8.43 7.48 1ofyA1 GLY 9 HA2 -0.02 0.01 0.25 -0.51 4.01 3.73 1ofyA1 GLY 9 HA3 -0.03 0.18 0.73 -0.51 4.01 4.38 1ofyA1 ALA 10 H -0.10 -0.03 -0.46 -0.55 8.40 7.26 1ofyA1 ALA 10 HA -0.13 0.13 0.58 -0.75 4.34 4.16 1ofyA1 ALA 10 HB3 -0.51 -0.00 -0.01 -0.04 1.41 0.84 1ofyA1 PRO 11 HA -0.02 0.05 0.41 -0.51 4.44 4.38 1ofyA1 PRO 11 HB2 0.02 0.06 -0.15 -0.04 2.28 2.17 1ofyA1 PRO 11 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 1ofyA1 PRO 11 HG2 0.01 0.01 0.04 -0.04 2.03 2.04 1ofyA1 PRO 11 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1ofyA1 PRO 11 HD2 -0.07 0.07 0.09 -0.04 3.68 3.73 1ofyA1 PRO 11 HD3 -0.07 0.15 0.19 -0.04 3.65 3.88 1ofyA1 SER 12 H 0.00 0.12 0.13 -0.55 8.46 8.17 1ofyA1 SER 12 HA 0.03 0.04 0.37 -0.75 4.49 4.18 1ofyA1 SER 12 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 1ofyA1 SER 12 HB3 0.01 -0.08 0.04 -0.04 3.93 3.86 1ofyA1 ALA 13 H 0.02 0.17 0.00 -0.55 8.40 8.04 1ofyA1 ALA 13 HA 0.01 0.20 0.82 -0.75 4.34 4.62 1ofyA1 ALA 13 HB3 -0.01 0.01 -0.11 -0.04 1.41 1.26 1ofyA1 ILE 14 H 0.07 0.56 0.19 -0.55 8.25 8.52 1ofyA1 ILE 14 HA 0.05 0.11 0.93 -0.75 4.18 4.52 1ofyA1 ILE 14 HB 0.17 -0.02 0.05 -0.04 1.89 2.05 1ofyA1 ILE 14 HG12 0.07 0.01 -0.28 -0.04 1.49 1.25 1ofyA1 ILE 14 HG13 0.14 -0.08 -0.44 -0.04 1.21 0.79 1ofyA1 ILE 14 HG23 0.07 0.03 -0.16 -0.04 0.93 0.83 1ofyA1 ILE 14 HD13 0.21 0.01 -0.09 -0.04 0.88 0.98 1ofyA1 VAL 15 H 0.02 0.12 0.07 -0.55 8.24 7.90 1ofyA1 VAL 15 HA -0.14 0.22 0.75 -0.75 4.13 4.20 1ofyA1 VAL 15 HB -0.04 -0.06 0.07 -0.04 2.12 2.04 1ofyA1 VAL 15 HG13 -0.74 0.01 -0.25 -0.04 0.97 -0.05 1ofyA1 VAL 15 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 1ofyA1 MET 16 H -0.19 0.87 0.37 -0.55 8.47 8.97 1ofyA1 MET 16 HA -0.03 0.09 0.91 -0.75 4.52 4.74 1ofyA1 MET 16 HB2 -0.12 -0.02 0.18 -0.04 2.15 2.15 1ofyA1 MET 16 HB3 -0.07 -0.01 0.07 -0.04 2.03 1.98 1ofyA1 MET 16 HG2 -0.04 -0.05 -0.07 -0.04 2.63 2.44 1ofyA1 MET 16 HG3 -0.03 0.13 -0.04 -0.04 2.56 2.58 1ofyA1 MET 16 HE3 -0.19 -0.02 0.01 -0.04 2.10 1.86 1ofyA1 PHE 17 H 0.16 0.16 0.16 -0.55 8.34 8.26 1ofyA1 PHE 17 HA 0.03 0.20 0.76 -0.75 4.62 4.85 1ofyA1 PHE 17 HB2 0.01 0.06 -0.12 -0.04 3.15 3.07 1ofyA1 PHE 17 HB3 0.02 0.10 -0.27 -0.04 3.06 2.86 1ofyA1 PHE 17 HD2 0.02 0.08 -0.09 -0.04 7.28 7.25 1ofyA1 PHE 17 HE2 0.01 -0.02 -0.10 -0.04 7.38 7.23 1ofyA1 PHE 17 HZ 0.01 -0.06 -0.13 -0.04 7.32 7.10 1ofyA1 PRO 18 HA 0.09 0.06 0.58 -0.51 4.44 4.66 1ofyA1 PRO 18 HB2 0.08 0.02 0.14 -0.04 2.28 2.47 1ofyA1 PRO 18 HB3 0.09 0.00 0.07 -0.04 2.02 2.14 1ofyA1 PRO 18 HG2 0.11 0.03 0.06 -0.04 2.03 2.20 1ofyA1 PRO 18 HG3 0.11 0.10 0.00 -0.04 2.03 2.20 1ofyA1 PRO 18 HD2 0.33 0.09 0.05 -0.04 3.68 4.11 1ofyA1 PRO 18 HD3 0.18 0.17 0.10 -0.04 3.65 4.06 1ofyA1 VAL 19 H 0.09 0.35 0.16 -0.55 8.24 8.29 1ofyA1 VAL 19 HA 0.05 0.27 0.53 -0.75 4.13 4.23 1ofyA1 VAL 19 HB 0.05 -0.06 0.19 -0.04 2.12 2.25 1ofyA1 VAL 19 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 1ofyA1 VAL 19 HG23 0.09 0.08 -0.01 -0.04 0.95 1.07 1ofyA1 GLY 20 H 0.03 0.51 0.29 -0.55 8.43 8.72 1ofyA1 GLY 20 HA2 0.03 -0.03 0.60 -0.51 4.01 4.10 1ofyA1 GLY 20 HA3 0.03 -0.04 0.38 -0.51 4.01 3.87 1ofyA1 GLU 21 H 0.02 0.00 0.16 -0.55 8.60 8.24 1ofyA1 GLU 21 HA 0.01 0.20 0.63 -0.75 4.29 4.38 1ofyA1 GLU 21 HB2 0.01 0.03 -0.03 -0.04 2.09 2.06 1ofyA1 GLU 21 HB3 0.01 0.04 0.09 -0.04 1.99 2.09 1ofyA1 GLU 21 HG2 0.02 -0.03 0.08 -0.04 2.34 2.36 1ofyA1 GLU 21 HG3 0.03 -0.09 0.16 -0.04 2.34 2.40 1ofyA1 LYS 22 H 0.02 -0.09 0.04 -0.55 8.42 7.83 1ofyA1 LYS 22 HA 0.01 0.08 0.38 -0.75 4.32 4.04 1ofyA1 LYS 22 HB2 0.02 -0.09 0.08 -0.04 1.87 1.85 1ofyA1 LYS 22 HB3 0.02 0.14 -0.03 -0.04 1.79 1.88 1ofyA1 LYS 22 HG2 0.02 0.05 0.05 -0.04 1.46 1.54 1ofyA1 LYS 22 HG3 0.02 -0.10 0.07 -0.04 1.46 1.41 1ofyA1 LYS 22 HD2 0.02 -0.00 0.02 -0.04 1.69 1.68 1ofyA1 LYS 22 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 1ofyA1 LYS 22 HE2 0.03 -0.05 0.04 -0.04 2.99 2.97 1ofyA1 LYS 22 HE3 0.03 0.00 0.03 -0.04 2.99 3.01 1ofyA1 PRO 23 HA 0.00 0.07 0.48 -0.51 4.44 4.48 1ofyA1 PRO 23 HB2 0.01 -0.03 0.07 -0.04 2.28 2.29 1ofyA1 PRO 23 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1ofyA1 PRO 23 HG2 0.00 -0.00 0.11 -0.04 2.03 2.10 1ofyA1 PRO 23 HG3 0.00 0.10 0.12 -0.04 2.03 2.22 1ofyA1 PRO 23 HD2 0.01 0.05 0.22 -0.04 3.68 3.91 1ofyA1 PRO 23 HD3 0.01 0.16 0.24 -0.04 3.65 4.02 1ofyA1 ASN 24 H 0.00 0.15 0.06 -0.55 8.53 8.20 1ofyA1 ASN 24 HA 0.01 0.17 0.84 -0.75 4.76 5.03 1ofyA1 ASN 24 HB2 0.02 0.17 -0.07 -0.04 2.88 2.95 1ofyA1 ASN 24 HB3 0.02 0.01 0.17 -0.04 2.79 2.95 1ofyA1 ASN 24 HD21 0.03 0.53 -0.02 -0.04 7.03 7.53 1ofyA1 ASN 24 HD22 0.04 0.05 -0.02 -0.04 7.74 7.77 1ofyA1 PRO 25 HA 0.00 0.09 0.28 -0.51 4.44 4.30 1ofyA1 PRO 25 HB2 0.00 0.05 -0.04 -0.04 2.28 2.25 1ofyA1 PRO 25 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1ofyA1 PRO 25 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 1ofyA1 PRO 25 HG3 0.00 0.07 -0.00 -0.04 2.03 2.06 1ofyA1 PRO 25 HD2 0.01 0.24 -0.07 -0.04 3.68 3.81 1ofyA1 PRO 25 HD3 0.00 0.06 -0.26 -0.04 3.65 3.42 1ofyA1 LYS 26 H 0.01 0.09 -0.26 -0.55 8.42 7.70 1ofyA1 LYS 26 HA 0.01 0.19 0.72 -0.75 4.32 4.49 1ofyA1 LYS 26 HB2 0.01 -0.04 0.03 -0.04 1.87 1.83 1ofyA1 LYS 26 HB3 0.01 0.04 -0.01 -0.04 1.79 1.79 1ofyA1 LYS 26 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1ofyA1 LYS 26 HG3 0.01 0.03 -0.04 -0.04 1.46 1.42 1ofyA1 LYS 26 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1ofyA1 LYS 26 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1ofyA1 LYS 26 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1ofyA1 LYS 26 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 1ofyA1 GLY 27 H 0.02 0.45 -0.37 -0.55 8.43 7.98 1ofyA1 GLY 27 HA2 0.03 0.06 0.21 -0.51 4.01 3.81 1ofyA1 GLY 27 HA3 0.03 0.04 0.30 -0.51 4.01 3.87 1ofyA1 ALA 28 H 0.02 -0.05 -0.24 -0.55 8.40 7.59 1ofyA1 ALA 28 HA 0.02 0.12 0.48 -0.75 4.34 4.20 1ofyA1 ALA 28 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 1ofyA1 ALA 29 H 0.02 0.39 0.24 -0.55 8.40 8.50 1ofyA1 ALA 29 HA 0.02 -0.03 0.43 -0.75 4.34 4.01 1ofyA1 ALA 29 HB3 0.06 0.04 -0.15 -0.04 1.41 1.31 1ofyA1 MET 30 H -0.01 0.04 0.08 -0.55 8.47 8.04 1ofyA1 MET 30 HA -0.06 0.04 0.59 -0.75 4.52 4.33 1ofyA1 MET 30 HB2 -0.06 0.03 -0.03 -0.04 2.15 2.04 1ofyA1 MET 30 HB3 -0.42 0.06 0.09 -0.04 2.03 1.72 1ofyA1 MET 30 HG2 -0.10 -0.09 0.07 -0.04 2.63 2.46 1ofyA1 MET 30 HG3 -0.32 0.00 0.01 -0.04 2.56 2.21 1ofyA1 MET 30 HE3 -0.51 0.01 0.02 -0.04 2.10 1.58 1ofyA1 LYS 31 H 0.01 0.07 0.11 -0.55 8.42 8.05 1ofyA1 LYS 31 HA 0.05 0.09 0.51 -0.75 4.32 4.22 1ofyA1 LYS 31 HB2 0.08 0.02 -0.11 -0.04 1.87 1.82 1ofyA1 LYS 31 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.75 1ofyA1 LYS 31 HG2 0.03 0.01 0.02 -0.04 1.46 1.48 1ofyA1 LYS 31 HG3 0.02 -0.09 0.07 -0.04 1.46 1.42 1ofyA1 LYS 31 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1ofyA1 LYS 31 HD3 0.02 0.07 -0.07 -0.04 1.68 1.67 1ofyA1 LYS 31 HE2 0.01 0.00 -0.02 -0.04 2.99 2.95 1ofyA1 LYS 31 HE3 0.02 0.04 -0.04 -0.04 2.99 2.96 1ofyA1 PRO 32 HA -0.04 0.13 0.50 -0.51 4.44 4.52 1ofyA1 PRO 32 HB2 -0.35 -0.08 -0.12 -0.04 2.28 1.69 1ofyA1 PRO 32 HB3 -0.56 0.12 0.04 -0.04 2.02 1.58 1ofyA1 PRO 32 HG2 -0.02 -0.04 -0.01 -0.04 2.03 1.92 1ofyA1 PRO 32 HG3 0.07 0.08 0.03 -0.04 2.03 2.16 1ofyA1 PRO 32 HD2 -0.01 0.03 0.15 -0.04 3.68 3.81 1ofyA1 PRO 32 HD3 0.04 0.17 0.20 -0.04 3.65 4.02 1ofyA1 VAL 33 H -0.19 0.49 0.25 -0.55 8.24 8.24 1ofyA1 VAL 33 HA -0.15 0.30 0.80 -0.75 4.13 4.33 1ofyA1 VAL 33 HB -0.17 -0.09 0.13 -0.04 2.12 1.95 1ofyA1 VAL 33 HG13 -0.12 0.02 -0.27 -0.04 0.97 0.55 1ofyA1 VAL 33 HG23 -0.49 0.01 -0.26 -0.04 0.95 0.18 1ofyA1 VAL 34 H -0.08 0.33 0.12 -0.55 8.24 8.07 1ofyA1 VAL 34 HA -0.04 0.22 0.96 -0.75 4.13 4.52 1ofyA1 VAL 34 HB -0.04 0.12 0.09 -0.04 2.12 2.26 1ofyA1 VAL 34 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.66 1ofyA1 VAL 34 HG23 -0.06 -0.02 -0.16 -0.04 0.95 0.67 1ofyA1 PHE 35 H 0.12 0.63 0.28 -0.55 8.34 8.82 1ofyA1 PHE 35 HA -0.05 0.17 0.77 -0.75 4.62 4.76 1ofyA1 PHE 35 HB2 -0.11 0.03 -0.01 -0.04 3.15 3.02 1ofyA1 PHE 35 HB3 -0.05 -0.02 0.14 -0.04 3.06 3.09 1ofyA1 PHE 35 HD2 -0.09 -0.01 -0.09 -0.04 7.28 7.05 1ofyA1 PHE 35 HE2 -0.70 0.01 -0.10 -0.04 7.38 6.56 1ofyA1 PHE 35 HZ -0.55 0.05 -0.11 -0.04 7.32 6.67 1ofyA1 ASN 36 H -0.28 0.26 0.11 -0.55 8.53 8.07 1ofyA1 ASN 36 HA -0.13 0.12 0.88 -0.75 4.76 4.88 1ofyA1 ASN 36 HB2 -0.09 0.12 0.11 -0.04 2.88 2.98 1ofyA1 ASN 36 HB3 -0.11 -0.02 0.24 -0.04 2.79 2.86 1ofyA1 ASN 36 HD21 -0.04 0.01 0.00 -0.04 7.03 6.96 1ofyA1 ASN 36 HD22 -0.05 0.10 0.02 -0.04 7.74 7.76 1ofyA1 HIS 37 H -0.05 0.38 0.16 -0.55 8.41 8.35 1ofyA1 HIS 37 HA -0.32 0.03 0.29 -0.75 4.63 3.88 1ofyA1 HIS 37 HB2 0.08 -0.00 -0.02 -0.04 3.26 3.28 1ofyA1 HIS 37 HB3 0.03 0.16 -0.02 -0.04 3.20 3.32 1ofyA1 HIS 37 HD2 0.38 -0.03 -0.08 -0.04 6.97 7.20 1ofyA1 HIS 37 HE1 0.15 0.03 -0.03 -0.04 7.75 7.86 1ofyA1 LEU 38 H 0.02 0.53 0.06 -0.55 8.37 8.43 1ofyA1 LEU 38 HA 0.07 0.01 0.35 -0.75 4.35 4.02 1ofyA1 LEU 38 HB2 0.02 0.03 0.13 -0.04 1.64 1.77 1ofyA1 LEU 38 HB3 -0.01 -0.05 0.12 -0.04 1.64 1.65 1ofyA1 LEU 38 HG -0.01 -0.00 -0.23 -0.04 1.64 1.36 1ofyA1 LEU 38 HD13 0.02 0.01 -0.10 -0.04 0.93 0.81 1ofyA1 LEU 38 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.86 1ofyA1 ILE 39 H -0.07 0.12 -0.16 -0.55 8.25 7.60 1ofyA1 ILE 39 HA -0.06 0.08 0.34 -0.75 4.18 3.79 1ofyA1 ILE 39 HB -0.12 0.01 0.11 -0.04 1.89 1.85 1ofyA1 ILE 39 HG12 -0.13 -0.01 0.06 -0.04 1.49 1.37 1ofyA1 ILE 39 HG13 -0.19 0.09 0.06 -0.04 1.21 1.13 1ofyA1 ILE 39 HG23 -0.07 -0.00 0.04 -0.04 0.93 0.86 1ofyA1 ILE 39 HD13 -0.32 -0.00 -0.07 -0.04 0.88 0.44 1ofyA1 HIS 40 H -0.05 0.36 -0.24 -0.55 8.41 7.94 1ofyA1 HIS 40 HA -0.06 0.04 -0.24 -0.75 4.63 3.61 1ofyA1 HIS 40 HB2 -0.31 0.05 0.07 -0.04 3.26 3.02 1ofyA1 HIS 40 HB3 -0.03 0.01 -0.12 -0.04 3.20 3.02 1ofyA1 HIS 40 HD2 0.13 0.02 -0.09 -0.04 6.97 6.98 1ofyA1 HIS 40 HE1 -0.07 -0.03 0.01 -0.04 7.75 7.61 1ofyA1 GLU 41 H -0.00 0.58 -0.06 -0.55 8.60 8.58 1ofyA1 GLU 41 HA 0.04 0.17 0.41 -0.75 4.29 4.16 1ofyA1 GLU 41 HB2 0.12 0.01 0.10 -0.04 2.09 2.28 1ofyA1 GLU 41 HB3 0.12 -0.06 0.10 -0.04 1.99 2.11 1ofyA1 GLU 41 HG2 0.10 0.19 0.19 -0.04 2.34 2.79 1ofyA1 GLU 41 HG3 0.07 0.03 -0.10 -0.04 2.34 2.29 1ofyA1 LYS 42 H 0.01 0.37 -0.10 -0.55 8.42 8.14 1ofyA1 LYS 42 HA 0.01 0.04 0.57 -0.75 4.32 4.19 1ofyA1 LYS 42 HB2 -0.02 0.06 0.12 -0.04 1.87 1.98 1ofyA1 LYS 42 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 1ofyA1 LYS 42 HG2 0.01 -0.04 0.04 -0.04 1.46 1.42 1ofyA1 LYS 42 HG3 0.01 0.03 0.07 -0.04 1.46 1.54 1ofyA1 LYS 42 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.55 1ofyA1 LYS 42 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1ofyA1 LYS 42 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1ofyA1 LYS 42 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1ofyA1 LYS 43 H -0.02 0.29 -0.23 -0.55 8.42 7.90 1ofyA1 LYS 43 HA -0.02 0.04 0.40 -0.75 4.32 3.99 1ofyA1 LYS 43 HB2 -0.08 0.07 -1.64 -0.04 1.87 0.18 1ofyA1 LYS 43 HB3 -0.04 0.02 0.75 -0.04 1.79 2.47 1ofyA1 LYS 43 HG2 -0.06 -0.11 0.02 -0.04 1.46 1.26 1ofyA1 LYS 43 HG3 -0.03 -0.00 0.02 -0.04 1.46 1.41 1ofyA1 LYS 43 HD2 -0.02 0.09 0.00 -0.04 1.69 1.71 1ofyA1 LYS 43 HD3 -0.04 -0.02 -0.12 -0.04 1.68 1.46 1ofyA1 LYS 43 HE2 -0.04 -0.06 0.02 -0.04 2.99 2.87 1ofyA1 LYS 43 HE3 -0.02 0.01 0.02 -0.04 2.99 2.95 1ofyA1 ILE 44 H 0.02 0.53 0.14 -0.55 8.25 8.39 1ofyA1 ILE 44 HA 0.02 -0.03 0.90 -0.75 4.18 4.31 1ofyA1 ILE 44 HB 0.05 0.00 0.06 -0.04 1.89 1.97 1ofyA1 ILE 44 HG12 0.06 0.05 0.06 -0.04 1.49 1.62 1ofyA1 ILE 44 HG13 0.10 -0.11 -0.05 -0.04 1.21 1.11 1ofyA1 ILE 44 HG23 0.03 -0.03 -0.09 -0.04 0.93 0.79 1ofyA1 ILE 44 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.79 1ofyA1 ASP 45 H 0.02 0.00 0.05 -0.55 8.40 7.92 1ofyA1 ASP 45 HA 0.03 0.03 -0.59 -0.75 4.63 3.35 1ofyA1 ASP 45 HB2 0.02 0.00 0.04 -0.04 2.71 2.73 1ofyA1 ASP 45 HB3 0.02 -0.08 -0.24 -0.04 2.70 2.36 1ofyA1 ASN 46 H 0.03 0.00 0.19 -0.55 8.53 8.20 1ofyA1 ASN 46 HA 0.04 0.32 0.32 -0.75 4.76 4.69 1ofyA1 ASN 46 HB2 0.03 0.06 0.08 -0.04 2.88 3.01 1ofyA1 ASN 46 HB3 0.03 0.01 0.04 -0.04 2.79 2.84 1ofyA1 ASN 46 HD21 0.03 0.05 -0.12 -0.04 7.03 6.95 1ofyA1 ASN 46 HD22 0.03 0.07 -0.09 -0.04 7.74 7.70 1ofyA1 CYS 47 H 0.06 0.25 0.10 -0.55 8.50 8.36 1ofyA1 CYS 47 HA 0.15 0.12 0.37 -0.75 4.58 4.46 1ofyA1 CYS 47 HB2 0.08 -0.04 0.03 -0.04 2.97 2.99 1ofyA1 CYS 47 HB3 0.16 -0.07 0.01 -0.04 2.97 3.03 1ofyA1 GLU 48 H 0.07 0.10 -0.39 -0.55 8.60 7.83 1ofyA1 GLU 48 HA 0.13 0.12 0.14 -0.75 4.29 3.92 1ofyA1 GLU 48 HB2 0.07 0.13 0.02 -0.04 2.09 2.27 1ofyA1 GLU 48 HB3 0.06 -0.06 -0.05 -0.04 1.99 1.91 1ofyA1 GLU 48 HG2 0.04 -0.03 -0.08 -0.04 2.34 2.22 1ofyA1 GLU 48 HG3 0.05 0.04 -0.25 -0.04 2.34 2.13 1ofyA1 THR 49 H 0.05 0.33 -0.57 -0.55 8.28 7.54 1ofyA1 THR 49 HA 0.03 0.03 0.45 -0.75 4.39 4.15 1ofyA1 THR 49 HB 0.03 0.15 -0.01 -0.04 4.32 4.45 1ofyA1 THR 49 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 1ofyA1 CYS 50 H 0.01 0.31 -0.25 -0.55 8.50 8.01 1ofyA1 CYS 50 HA -0.07 0.12 0.66 -0.75 4.58 4.53 1ofyA1 CYS 50 HB2 -0.27 0.05 0.11 -0.04 2.97 2.83 1ofyA1 CYS 50 HB3 -0.31 -0.07 -0.02 -0.04 2.97 2.52 1ofyA1 HIS 51 H -0.02 0.57 0.09 -0.55 8.41 8.51 1ofyA1 HIS 51 HA -0.04 0.06 0.58 -0.75 4.63 4.47 1ofyA1 HIS 51 HB2 0.01 -0.02 -0.05 -0.04 3.26 3.16 1ofyA1 HIS 51 HB3 -0.03 0.12 -0.05 -0.04 3.20 3.19 1ofyA1 HIS 51 HD2 0.07 0.15 0.05 -0.04 6.97 7.19 1ofyA1 HIS 51 HE1 0.08 -0.06 -0.15 -0.04 7.75 7.57 1ofyA1 HIS 52 H 0.04 0.48 0.10 -0.55 8.41 8.49 1ofyA1 HIS 52 HA 0.03 0.34 0.13 -0.75 4.63 4.37 1ofyA1 HIS 52 HB2 0.01 -0.03 -0.11 -0.04 3.26 3.10 1ofyA1 HIS 52 HB3 -0.00 0.18 -0.01 -0.04 3.20 3.32 1ofyA1 HIS 52 HD2 0.02 0.00 -0.28 -0.04 6.97 6.67 1ofyA1 HIS 52 HE1 0.22 -0.03 0.02 -0.04 7.75 7.93 1ofyA1 THR 53 H -0.33 0.05 -0.30 -0.55 8.28 7.16 1ofyA1 THR 53 HA -0.02 0.24 0.86 -0.75 4.39 4.72 1ofyA1 THR 53 HB -0.08 0.03 0.15 -0.04 4.32 4.37 1ofyA1 THR 53 HG23 -0.42 0.02 -0.02 -0.04 1.22 0.76 1ofyA1 GLY 54 H 0.00 0.53 -0.30 -0.55 8.43 8.11 1ofyA1 GLY 54 HA2 0.01 0.04 0.24 -0.51 4.01 3.80 1ofyA1 GLY 54 HA3 -0.00 0.06 0.46 -0.51 4.01 4.02 1ofyA1 ASP 55 H -0.05 -0.04 -0.56 -0.55 8.40 7.20 1ofyA1 ASP 55 HA -0.05 0.29 0.95 -0.75 4.63 5.06 1ofyA1 ASP 55 HB2 -0.05 -0.07 0.02 -0.04 2.71 2.57 1ofyA1 ASP 55 HB3 -0.05 -0.00 -0.10 -0.04 2.70 2.51 1ofyA1 PRO 56 HA -0.61 0.08 0.39 -0.51 4.44 3.79 1ofyA1 PRO 56 HB2 -0.19 0.00 0.16 -0.04 2.28 2.22 1ofyA1 PRO 56 HB3 -0.19 0.04 0.06 -0.04 2.02 1.89 1ofyA1 PRO 56 HG2 -0.09 -0.01 0.07 -0.04 2.03 1.95 1ofyA1 PRO 56 HG3 -0.08 0.04 0.08 -0.04 2.03 2.03 1ofyA1 PRO 56 HD2 -0.06 0.03 0.11 -0.04 3.68 3.72 1ofyA1 PRO 56 HD3 -0.07 0.31 0.19 -0.04 3.65 4.04 1ofyA1 VAL 57 H -0.02 0.64 0.05 -0.55 8.24 8.35 1ofyA1 VAL 57 HA -0.03 0.18 0.91 -0.75 4.13 4.43 1ofyA1 VAL 57 HB -0.02 -0.05 -0.00 -0.04 2.12 2.00 1ofyA1 VAL 57 HG13 -0.04 -0.01 -0.35 -0.04 0.97 0.53 1ofyA1 VAL 57 HG23 -0.02 0.02 -0.23 -0.04 0.95 0.68 1ofyA1 SER 58 H 0.01 0.13 0.10 -0.55 8.46 8.16 1ofyA1 SER 58 HA 0.05 0.06 0.42 -0.75 4.49 4.27 1ofyA1 SER 58 HB2 0.01 0.01 0.11 -0.04 3.95 4.05 1ofyA1 SER 58 HB3 0.02 -0.06 0.05 -0.04 3.93 3.90 1ofyA1 CYS 59 H 0.00 0.18 0.21 -0.55 8.50 8.34 1ofyA1 CYS 59 HA 0.06 0.14 0.45 -0.75 4.58 4.46 1ofyA1 CYS 59 HB2 -0.00 -0.01 0.06 -0.04 2.97 2.99 1ofyA1 CYS 59 HB3 0.11 0.05 0.10 -0.04 2.97 3.19 1ofyA1 SER 60 H 0.02 0.05 -0.25 -0.55 8.46 7.73 1ofyA1 SER 60 HA 0.06 0.41 0.26 -0.75 4.49 4.46 1ofyA1 SER 60 HB2 0.03 0.02 0.07 -0.04 3.95 4.03 1ofyA1 SER 60 HB3 0.04 0.02 0.14 -0.04 3.93 4.09 1ofyA1 THR 61 H -0.00 0.47 -0.64 -0.55 8.28 7.56 1ofyA1 THR 61 HA -0.02 0.04 0.34 -0.75 4.39 4.00 1ofyA1 THR 61 HB -0.03 -0.04 0.01 -0.04 4.32 4.21 1ofyA1 THR 61 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.16 1ofyA1 CYS 62 H -0.09 0.39 -0.21 -0.55 8.50 8.05 1ofyA1 CYS 62 HA -0.14 0.11 0.84 -0.75 4.58 4.64 1ofyA1 CYS 62 HB2 -0.42 0.08 -0.08 -0.04 2.97 2.51 1ofyA1 CYS 62 HB3 -0.28 -0.09 -0.65 -0.04 2.97 1.92 1ofyA1 HIS 63 H -0.04 0.59 0.09 -0.55 8.41 8.50 1ofyA1 HIS 63 HA -0.02 0.20 0.88 -0.75 4.63 4.93 1ofyA1 HIS 63 HB2 -0.01 -0.07 0.00 -0.04 3.26 3.14 1ofyA1 HIS 63 HB3 -0.00 -0.03 -0.26 -0.04 3.20 2.86 1ofyA1 HIS 63 HD2 0.01 -0.04 0.05 -0.04 6.97 6.94 1ofyA1 HIS 63 HE1 0.05 0.06 0.03 -0.04 7.75 7.84 1ofyA1 THR 64 H 0.03 0.10 -0.02 -0.55 8.28 7.84 1ofyA1 THR 64 HA 0.04 0.38 0.86 -0.75 4.39 4.92 1ofyA1 THR 64 HB 0.03 -0.09 0.17 -0.04 4.32 4.38 1ofyA1 THR 64 HG23 -0.00 0.05 -0.23 -0.04 1.22 1.00 1ofyA1 VAL 65 H 0.05 0.65 0.32 -0.55 8.24 8.71 1ofyA1 VAL 65 HA 0.06 -0.08 0.33 -0.75 4.13 3.68 1ofyA1 VAL 65 HB 0.04 -0.06 0.07 -0.04 2.12 2.13 1ofyA1 VAL 65 HG13 0.04 0.01 -0.17 -0.04 0.97 0.82 1ofyA1 VAL 65 HG23 0.06 0.07 -0.15 -0.04 0.95 0.88 1ofyA1 GLU 66 H 0.05 -0.00 -0.08 -0.55 8.60 8.02 1ofyA1 GLU 66 HA 0.06 0.16 0.68 -0.75 4.29 4.44 1ofyA1 GLU 66 HB2 0.07 0.08 0.07 -0.04 2.09 2.27 1ofyA1 GLU 66 HB3 0.05 -0.01 0.09 -0.04 1.99 2.08 1ofyA1 GLU 66 HG2 0.05 0.11 0.01 -0.04 2.34 2.46 1ofyA1 GLU 66 HG3 0.05 0.04 0.05 -0.04 2.34 2.43 1ofyA1 GLY 67 H 0.06 -0.09 -0.37 -0.55 8.43 7.48 1ofyA1 GLY 67 HA2 0.05 0.05 0.18 -0.51 4.01 3.78 1ofyA1 GLY 67 HA3 0.14 0.27 0.55 -0.51 4.01 4.46 1ofyA1 LYS 68 H -0.21 0.26 0.18 -0.55 8.42 8.10 1ofyA1 LYS 68 HA -0.36 0.20 0.59 -0.75 4.32 3.99 1ofyA1 LYS 68 HB2 -0.13 -0.02 0.17 -0.04 1.87 1.86 1ofyA1 LYS 68 HB3 -0.08 0.06 -0.32 -0.04 1.79 1.41 1ofyA1 LYS 68 HG2 -0.18 0.15 0.01 -0.04 1.46 1.40 1ofyA1 LYS 68 HG3 -0.16 -0.27 -0.01 -0.04 1.46 0.98 1ofyA1 LYS 68 HD2 -0.05 -0.07 -0.14 -0.04 1.69 1.39 1ofyA1 LYS 68 HD3 -0.08 0.13 -0.20 -0.04 1.68 1.49 1ofyA1 LYS 68 HE2 -0.08 -0.05 0.07 -0.04 2.99 2.89 1ofyA1 LYS 68 HE3 -0.06 -0.08 0.01 -0.04 2.99 2.83 1ofyA1 ALA 69 H -0.32 0.22 0.18 -0.55 8.40 7.94 1ofyA1 ALA 69 HA -0.54 0.09 0.38 -0.75 4.34 3.52 1ofyA1 ALA 69 HB3 -0.05 0.04 0.11 -0.04 1.41 1.47 1ofyA1 GLU 70 H -0.17 0.09 -0.06 -0.55 8.60 7.91 1ofyA1 GLU 70 HA -0.10 0.10 0.43 -0.75 4.29 3.97 1ofyA1 GLU 70 HB2 -0.13 0.03 0.11 -0.04 2.09 2.07 1ofyA1 GLU 70 HB3 -0.11 0.05 0.04 -0.04 1.99 1.94 1ofyA1 GLU 70 HG2 -0.07 0.07 0.03 -0.04 2.34 2.33 1ofyA1 GLU 70 HG3 -0.07 0.01 0.04 -0.04 2.34 2.29 1ofyA1 GLY 71 H -0.23 0.12 -0.40 -0.55 8.43 7.36 1ofyA1 GLY 71 HA2 -0.21 0.24 0.85 -0.51 4.01 4.37 1ofyA1 GLY 71 HA3 -0.37 0.08 0.21 -0.51 4.01 3.43 1ofyA1 ASN 72 H -0.16 0.43 -0.24 -0.55 8.53 8.02 1ofyA1 ASN 72 HA -0.00 0.02 0.36 -0.75 4.76 4.39 1ofyA1 ASN 72 HB2 0.06 0.17 -0.14 -0.04 2.88 2.93 1ofyA1 ASN 72 HB3 0.10 -0.04 0.24 -0.04 2.79 3.05 1ofyA1 ASN 72 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.00 1ofyA1 ASN 72 HD22 0.05 -0.00 -0.00 -0.04 7.74 7.74 1ofyA1 TYR 73 H -0.40 0.71 -0.07 -0.55 8.29 7.98 1ofyA1 TYR 73 HA 0.04 -0.22 0.22 -0.75 4.56 3.85 1ofyA1 TYR 73 HB2 0.03 0.24 -0.13 -0.04 3.06 3.16 1ofyA1 TYR 73 HB3 0.03 0.00 0.12 -0.04 2.98 3.09 1ofyA1 TYR 73 HD2 0.02 0.09 -0.33 -0.04 7.15 6.89 1ofyA1 TYR 73 HE2 0.01 0.04 -0.11 -0.04 6.85 6.75 1ofyA1 ILE 74 H 0.12 0.47 -0.55 -0.55 8.25 7.74 1ofyA1 ILE 74 HA 0.11 0.05 0.76 -0.75 4.18 4.34 1ofyA1 ILE 74 HB 0.35 0.07 0.15 -0.04 1.89 2.42 1ofyA1 ILE 74 HG12 0.12 0.16 0.00 -0.04 1.49 1.74 1ofyA1 ILE 74 HG13 0.11 -0.02 0.01 -0.04 1.21 1.27 1ofyA1 ILE 74 HG23 -0.04 -0.00 -0.13 -0.04 0.93 0.71 1ofyA1 ILE 74 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.87 1ofyA1 THR 75 H 0.08 0.11 0.10 -0.55 8.28 8.02 1ofyA1 THR 75 HA 0.10 0.16 0.16 -0.75 4.39 4.06 1ofyA1 THR 75 HB 0.07 0.04 0.11 -0.04 4.32 4.49 1ofyA1 THR 75 HG23 0.08 0.03 -0.15 -0.04 1.22 1.14 1ofyA1 LEU 76 H 0.07 0.52 -0.15 -0.55 8.37 8.27 1ofyA1 LEU 76 HA 0.03 0.12 0.32 -0.75 4.35 4.06 1ofyA1 LEU 76 HB2 0.06 0.08 -0.29 -0.04 1.64 1.45 1ofyA1 LEU 76 HB3 0.06 -0.08 -0.05 -0.04 1.64 1.53 1ofyA1 LEU 76 HG 0.04 -0.02 -0.24 -0.04 1.64 1.37 1ofyA1 LEU 76 HD13 0.01 0.03 0.01 -0.04 0.93 0.94 1ofyA1 LEU 76 HD23 0.06 0.02 -0.00 -0.04 0.89 0.93 1ofyA1 ASP 77 H 0.07 0.17 -0.13 -0.55 8.40 7.96 1ofyA1 ASP 77 HA 0.25 0.08 0.29 -0.75 4.63 4.50 1ofyA1 ASP 77 HB2 0.09 0.04 0.08 -0.04 2.71 2.88 1ofyA1 ASP 77 HB3 0.08 -0.03 0.04 -0.04 2.70 2.75 1ofyA1 ARG 78 H 0.05 0.07 -0.39 -0.55 8.46 7.63 1ofyA1 ARG 78 HA 0.05 0.03 0.31 -0.75 4.34 3.98 1ofyA1 ARG 78 HB2 0.03 -0.03 0.06 -0.04 1.90 1.93 1ofyA1 ARG 78 HB3 0.00 0.10 0.04 -0.04 1.80 1.90 1ofyA1 ARG 78 HG2 0.01 0.03 -0.03 -0.04 1.67 1.63 1ofyA1 ARG 78 HG3 -0.04 0.05 -0.29 -0.04 1.67 1.35 1ofyA1 ARG 78 HD2 0.02 -0.07 0.04 -0.04 3.22 3.17 1ofyA1 ARG 78 HD3 0.02 0.01 0.00 -0.04 3.22 3.22 1ofyA1 ALA 79 H -0.12 0.60 -0.19 -0.55 8.40 8.14 1ofyA1 ALA 79 HA -0.25 0.04 0.27 -0.75 4.34 3.65 1ofyA1 ALA 79 HB3 -0.56 0.02 0.04 -0.04 1.41 0.87 1ofyA1 MET 80 H -0.14 0.51 -0.26 -0.55 8.47 8.04 1ofyA1 MET 80 HA -0.26 0.04 0.73 -0.75 4.52 4.28 1ofyA1 MET 80 HB2 -0.55 0.07 0.04 -0.04 2.15 1.67 1ofyA1 MET 80 HB3 -0.47 -0.06 0.06 -0.04 2.03 1.51 1ofyA1 MET 80 HG2 -0.15 0.12 0.01 -0.04 2.63 2.56 1ofyA1 MET 80 HG3 -0.15 -0.05 -0.06 -0.04 2.56 2.26 1ofyA1 MET 80 HE3 -0.17 -0.03 -0.17 -0.04 2.10 1.70 1ofyA1 HIS 81 H -0.01 0.43 -0.07 -0.55 8.41 8.21 1ofyA1 HIS 81 HA 0.02 0.09 1.04 -0.75 4.63 5.02 1ofyA1 HIS 81 HB2 0.06 0.04 -0.02 -0.04 3.26 3.31 1ofyA1 HIS 81 HB3 0.14 -0.02 0.10 -0.04 3.20 3.37 1ofyA1 HIS 81 HD2 0.02 0.01 -0.07 -0.04 6.97 6.89 1ofyA1 HIS 81 HE1 0.08 -0.06 -0.05 -0.04 7.75 7.67 1ofyA1 ALA 82 H -0.01 0.39 -0.06 -0.55 8.40 8.19 1ofyA1 ALA 82 HA 0.05 -0.05 0.27 -0.75 4.34 3.85 1ofyA1 ALA 82 HB3 -0.02 0.03 -0.00 -0.04 1.41 1.38 1ofyA1 THR 83 H 0.03 0.00 0.19 -0.55 8.28 7.95 1ofyA1 THR 83 HA 0.02 0.22 1.03 -0.75 4.39 4.90 1ofyA1 THR 83 HB 0.02 0.03 0.04 -0.04 4.32 4.37 1ofyA1 THR 83 HG23 0.08 0.04 -0.10 -0.04 1.22 1.20 1ofyA1 ASN 84 H 0.01 -0.04 0.03 -0.55 8.53 7.98 1ofyA1 ASN 84 HA -0.00 0.27 0.79 -0.75 4.76 5.06 1ofyA1 ASN 84 HB2 -0.00 0.02 0.14 -0.04 2.88 3.00 1ofyA1 ASN 84 HB3 0.00 0.05 0.02 -0.04 2.79 2.82 1ofyA1 ASN 84 HD21 0.01 -0.01 0.04 -0.04 7.03 7.02 1ofyA1 ASN 84 HD22 0.00 0.03 0.05 -0.04 7.74 7.78 1ofyA1 ILE 85 H -0.01 0.31 -0.27 -0.55 8.25 7.73 1ofyA1 ILE 85 HA -0.02 0.04 0.55 -0.75 4.18 3.99 1ofyA1 ILE 85 HB -0.03 0.03 0.01 -0.04 1.89 1.86 1ofyA1 ILE 85 HG12 -0.05 0.00 -0.21 -0.04 1.49 1.19 1ofyA1 ILE 85 HG13 -0.03 -0.21 -0.46 -0.04 1.21 0.47 1ofyA1 ILE 85 HG23 -0.06 0.08 -0.19 -0.04 0.93 0.72 1ofyA1 ILE 85 HD13 -0.06 0.06 -0.18 -0.04 0.88 0.67 1ofyA1 ALA 86 H -0.02 0.11 0.15 -0.55 8.40 8.09 1ofyA1 ALA 86 HA -0.01 0.02 0.41 -0.75 4.34 4.01 1ofyA1 ALA 86 HB3 -0.01 0.01 0.06 -0.04 1.41 1.42 1ofyA1 LYS 87 H -0.01 0.07 0.15 -0.55 8.42 8.07 1ofyA1 LYS 87 HA -0.02 0.09 0.46 -0.75 4.32 4.10 1ofyA1 LYS 87 HB2 -0.01 0.03 0.11 -0.04 1.87 1.96 1ofyA1 LYS 87 HB3 -0.00 -0.06 0.08 -0.04 1.79 1.76 1ofyA1 LYS 87 HG2 -0.00 -0.04 -0.16 -0.04 1.46 1.22 1ofyA1 LYS 87 HG3 -0.01 0.10 -0.18 -0.04 1.46 1.33 1ofyA1 LYS 87 HD2 -0.01 0.02 0.01 -0.04 1.69 1.68 1ofyA1 LYS 87 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1ofyA1 LYS 87 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1ofyA1 LYS 87 HE3 -0.00 0.08 -0.02 -0.04 2.99 3.01 1ofyA1 ARG 88 H -0.01 0.16 0.13 -0.55 8.46 8.18 1ofyA1 ARG 88 HA -0.00 0.01 0.53 -0.75 4.34 4.12 1ofyA1 ARG 88 HB2 -0.01 -0.01 -0.04 -0.04 1.90 1.80 1ofyA1 ARG 88 HB3 0.00 0.11 -0.22 -0.04 1.80 1.65 1ofyA1 ARG 88 HG2 -0.01 0.18 0.02 -0.04 1.67 1.82 1ofyA1 ARG 88 HG3 -0.00 -0.09 0.01 -0.04 1.67 1.54 1ofyA1 ARG 88 HD2 -0.01 -0.05 -0.18 -0.04 3.22 2.94 1ofyA1 ARG 88 HD3 -0.03 0.08 0.06 -0.04 3.22 3.28 1ofyA1 ALA 89 H 0.00 0.14 0.15 -0.55 8.40 8.14 1ofyA1 ALA 89 HA 0.00 0.04 0.25 -0.75 4.34 3.88 1ofyA1 ALA 89 HB3 0.00 -0.01 0.08 -0.04 1.41 1.45 1ofyA1 LYS 90 H 0.01 0.13 -0.44 -0.55 8.42 7.56 1ofyA1 LYS 90 HA 0.01 0.11 0.68 -0.75 4.32 4.37 1ofyA1 LYS 90 HB2 0.01 -0.09 -0.20 -0.04 1.87 1.54 1ofyA1 LYS 90 HB3 0.01 -0.01 -0.08 -0.04 1.79 1.66 1ofyA1 LYS 90 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.35 1ofyA1 LYS 90 HG3 0.01 -0.03 0.10 -0.04 1.46 1.50 1ofyA1 LYS 90 HD2 0.01 0.09 -0.22 -0.04 1.69 1.52 1ofyA1 LYS 90 HD3 0.01 -0.09 -0.03 -0.04 1.68 1.53 1ofyA1 LYS 90 HE2 0.01 -0.05 0.07 -0.04 2.99 2.97 1ofyA1 LYS 90 HE3 0.01 -0.09 0.05 -0.04 2.99 2.92 1ofyA1 GLY 91 H 0.01 0.05 0.08 -0.55 8.43 8.03 1ofyA1 GLY 91 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 1ofyA1 GLY 91 HA3 0.03 0.11 0.54 -0.51 4.01 4.18 1ofyA1 ASN 92 H 0.05 0.11 0.14 -0.55 8.53 8.29 1ofyA1 ASN 92 HA 0.03 -0.02 0.32 -0.75 4.76 4.33 1ofyA1 ASN 92 HB2 0.13 0.11 0.15 -0.04 2.88 3.23 1ofyA1 ASN 92 HB3 0.08 0.10 -0.05 -0.04 2.79 2.88 1ofyA1 ASN 92 HD21 0.05 -0.15 -0.04 -0.04 7.03 6.85 1ofyA1 ASN 92 HD22 0.09 0.59 0.15 -0.04 7.74 8.52 1ofyA1 THR 93 H 0.00 0.11 0.17 -0.55 8.28 8.01 1ofyA1 THR 93 HA -0.05 0.16 0.92 -0.75 4.39 4.67 1ofyA1 THR 93 HB -0.02 -0.03 0.17 -0.04 4.32 4.40 1ofyA1 THR 93 HG23 -0.04 0.09 -0.10 -0.04 1.22 1.12 1ofyA1 PRO 94 HA -0.15 0.12 0.42 -0.51 4.44 4.32 1ofyA1 PRO 94 HB2 -0.27 -0.02 -0.08 -0.04 2.28 1.87 1ofyA1 PRO 94 HB3 -0.81 0.00 0.10 -0.04 2.02 1.28 1ofyA1 PRO 94 HG2 -0.30 -0.03 0.04 -0.04 2.03 1.70 1ofyA1 PRO 94 HG3 -0.79 0.04 0.04 -0.04 2.03 1.27 1ofyA1 PRO 94 HD2 -0.13 0.06 0.16 -0.04 3.68 3.73 1ofyA1 PRO 94 HD3 -0.14 0.31 0.30 -0.04 3.65 4.08 1ofyA1 VAL 95 H -0.07 0.25 0.27 -0.55 8.24 8.15 1ofyA1 VAL 95 HA -0.07 0.14 0.82 -0.75 4.13 4.27 1ofyA1 VAL 95 HB -0.06 -0.06 0.05 -0.04 2.12 2.01 1ofyA1 VAL 95 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.81 1ofyA1 VAL 95 HG23 -0.06 0.02 -0.08 -0.04 0.95 0.79 1ofyA1 SER 96 H -0.08 0.06 0.10 -0.55 8.46 7.99 1ofyA1 SER 96 HA -0.15 0.37 0.92 -0.75 4.49 4.88 1ofyA1 SER 96 HB2 -0.12 -0.00 -0.32 -0.04 3.95 3.46 1ofyA1 SER 96 HB3 -0.09 0.05 -0.06 -0.04 3.93 3.79 1ofyA1 CYS 97 H -0.22 0.32 0.25 -0.55 8.50 8.31 1ofyA1 CYS 97 HA -0.33 0.06 0.48 -0.75 4.58 4.04 1ofyA1 CYS 97 HB2 -0.22 0.08 0.14 -0.04 2.97 2.93 1ofyA1 CYS 97 HB3 -0.25 -0.02 0.07 -0.04 2.97 2.74 1ofyA1 VAL 98 H -0.11 0.32 -0.03 -0.55 8.24 7.86 1ofyA1 VAL 98 HA 0.02 0.06 0.40 -0.75 4.13 3.86 1ofyA1 VAL 98 HB 0.11 0.09 -0.01 -0.04 2.12 2.27 1ofyA1 VAL 98 HG13 0.29 0.00 -0.13 -0.04 0.97 1.09 1ofyA1 VAL 98 HG23 0.19 0.01 0.04 -0.04 0.95 1.15 1ofyA1 SER 99 H -0.05 0.10 -0.22 -0.55 8.46 7.75 1ofyA1 SER 99 HA 0.01 0.07 0.32 -0.75 4.49 4.13 1ofyA1 SER 99 HB2 -0.02 0.04 0.09 -0.04 3.95 4.02 1ofyA1 SER 99 HB3 -0.02 0.26 0.17 -0.04 3.93 4.30 1ofyA1 CYS 100 H -0.11 0.46 -0.33 -0.55 8.50 7.98 1ofyA1 CYS 100 HA -0.02 0.07 0.42 -0.75 4.58 4.30 1ofyA1 CYS 100 HB2 -0.05 0.02 0.03 -0.04 2.97 2.93 1ofyA1 CYS 100 HB3 -0.10 0.07 0.06 -0.04 2.97 2.96 1ofyA1 HIS 101 H -0.12 0.43 -0.11 -0.55 8.41 8.06 1ofyA1 HIS 101 HA -0.06 -0.02 0.40 -0.75 4.63 4.20 1ofyA1 HIS 101 HB2 -0.09 0.09 0.18 -0.04 3.26 3.40 1ofyA1 HIS 101 HB3 -0.23 -0.04 0.03 -0.04 3.20 2.90 1ofyA1 HIS 101 HD2 0.03 -0.05 -0.05 -0.04 6.97 6.85 1ofyA1 HIS 101 HE1 0.19 -0.03 -0.04 -0.04 7.75 7.84 1ofyA1 GLU 102 H 0.04 0.57 -0.21 -0.55 8.60 8.45 1ofyA1 GLU 102 HA -0.04 0.00 0.34 -0.75 4.29 3.84 1ofyA1 GLU 102 HB2 0.02 0.12 0.14 -0.04 2.09 2.33 1ofyA1 GLU 102 HB3 0.00 -0.01 -0.04 -0.04 1.99 1.90 1ofyA1 GLU 102 HG2 0.08 0.04 0.02 -0.04 2.34 2.44 1ofyA1 GLU 102 HG3 0.04 -0.03 -0.02 -0.04 2.34 2.29 1ofyA1 GLN 103 H -0.00 0.54 -0.11 -0.55 8.47 8.35 1ofyA1 GLN 103 HA -0.01 0.01 0.47 -0.75 4.36 4.09 1ofyA1 GLN 103 HB2 0.00 0.13 0.18 -0.04 2.15 2.41 1ofyA1 GLN 103 HB3 -0.00 -0.07 0.03 -0.04 2.02 1.94 1ofyA1 GLN 103 HG2 -0.01 -0.06 0.06 -0.04 2.40 2.36 1ofyA1 GLN 103 HG3 -0.01 0.28 0.13 -0.04 2.39 2.75 1ofyA1 GLN 103 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1ofyA1 GLN 103 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.63 1ofyA1 GLN 104 H -0.00 0.57 -0.22 -0.55 8.47 8.28 1ofyA1 GLN 104 HA -0.01 -0.02 0.44 -0.75 4.36 4.02 1ofyA1 GLN 104 HB2 -0.04 0.29 0.18 -0.04 2.15 2.54 1ofyA1 GLN 104 HB3 -0.04 -0.12 0.02 -0.04 2.02 1.84 1ofyA1 GLN 104 HG2 0.04 0.30 0.08 -0.04 2.40 2.77 1ofyA1 GLN 104 HG3 0.03 -0.10 0.02 -0.04 2.39 2.30 1ofyA1 GLN 104 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 1ofyA1 GLN 104 HE22 0.02 0.05 -0.03 -0.04 7.69 7.69 1ofyA1 THR 105 H -0.09 0.40 -0.23 -0.55 8.28 7.82 1ofyA1 THR 105 HA -0.12 -0.04 0.32 -0.75 4.39 3.79 1ofyA1 THR 105 HB -0.54 -0.04 0.02 -0.04 4.32 3.71 1ofyA1 THR 105 HG23 -0.38 0.03 0.01 -0.04 1.22 0.84 1ofyA1 LYS 106 H -0.02 0.29 -0.31 -0.55 8.42 7.81 1ofyA1 LYS 106 HA 0.02 0.15 0.63 -0.75 4.32 4.36 1ofyA1 LYS 106 HB2 -0.00 0.02 0.13 -0.04 1.87 1.98 1ofyA1 LYS 106 HB3 0.01 -0.05 0.01 -0.04 1.79 1.71 1ofyA1 LYS 106 HG2 -0.00 0.05 -0.04 -0.04 1.46 1.43 1ofyA1 LYS 106 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.35 1ofyA1 LYS 106 HD2 0.03 0.02 -0.04 -0.04 1.69 1.65 1ofyA1 LYS 106 HD3 0.02 -0.06 -0.50 -0.04 1.68 1.10 1ofyA1 LYS 106 HE2 0.02 -0.08 -0.04 -0.04 2.99 2.85 1ofyA1 LYS 106 HE3 0.05 0.18 -0.07 -0.04 2.99 3.11 1ofyA1 GLU 107 H -0.01 0.44 -0.05 -0.55 8.60 8.44 1ofyA1 GLU 107 HA 0.01 0.12 0.57 -0.75 4.29 4.23 1ofyA1 GLU 107 HB2 -0.00 0.06 0.08 -0.04 2.09 2.18 1ofyA1 GLU 107 HB3 0.00 -0.10 0.04 -0.04 1.99 1.90 1ofyA1 GLU 107 HG2 0.00 -0.05 -0.00 -0.04 2.34 2.25 1ofyA1 GLU 107 HG3 0.00 0.02 -0.00 -0.04 2.34 2.31 1ofyA1 ARG 108 H 0.00 0.49 -0.03 -0.55 8.46 8.37 1ofyA1 ARG 108 HA 0.01 0.13 0.97 -0.75 4.34 4.69 1ofyA1 ARG 108 HB2 0.00 0.07 0.19 -0.04 1.90 2.12 1ofyA1 ARG 108 HB3 0.01 -0.10 0.09 -0.04 1.80 1.76 1ofyA1 ARG 108 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.62 1ofyA1 ARG 108 HG3 -0.00 0.03 -0.00 -0.04 1.67 1.65 1ofyA1 ARG 108 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 1ofyA1 ARG 108 HD3 -0.02 0.02 0.06 -0.04 3.22 3.24 1ofyA1 ARG 109 H 0.01 0.20 0.18 -0.55 8.46 8.31 1ofyA1 ARG 109 HA 0.02 0.20 0.30 -0.75 4.34 4.10 1ofyA1 ARG 109 HB2 0.01 0.04 0.15 -0.04 1.90 2.06 1ofyA1 ARG 109 HB3 0.01 -0.07 0.12 -0.04 1.80 1.81 1ofyA1 ARG 109 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.55 1ofyA1 ARG 109 HG3 0.01 0.06 0.00 -0.04 1.67 1.71 1ofyA1 ARG 109 HD2 0.00 -0.08 0.01 -0.04 3.22 3.12 1ofyA1 ARG 109 HD3 0.00 -0.06 -0.02 -0.04 3.22 3.10 1ofyA1 GLU 110 H 0.02 0.06 -0.21 -0.55 8.60 7.92 1ofyA1 GLU 110 HA 0.03 0.10 0.41 -0.75 4.29 4.07 1ofyA1 GLU 110 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 1ofyA1 GLU 110 HB3 0.02 -0.04 0.11 -0.04 1.99 2.04 1ofyA1 GLU 110 HG2 0.03 0.02 -0.19 -0.04 2.34 2.16 1ofyA1 GLU 110 HG3 0.02 0.17 0.01 -0.04 2.34 2.50 1ofyA1 CYS 111 H 0.04 0.46 -0.39 -0.55 8.50 8.06 1ofyA1 CYS 111 HA 0.15 0.10 0.84 -0.75 4.58 4.92 1ofyA1 CYS 111 HB2 0.03 0.26 0.10 -0.04 2.97 3.31 1ofyA1 CYS 111 HB3 0.06 -0.09 0.08 -0.04 2.97 2.99 1ofyA1 ALA 112 H 0.05 0.36 0.00 -0.55 8.40 8.27 1ofyA1 ALA 112 HA 0.10 0.19 0.22 -0.75 4.34 4.09 1ofyA1 ALA 112 HB3 0.04 0.01 -0.04 -0.04 1.41 1.37 1ofyA1 GLY 113 H 0.06 0.15 -0.55 -0.55 8.43 7.55 1ofyA1 GLY 113 HA2 0.04 0.18 0.56 -0.51 4.01 4.28 1ofyA1 GLY 113 HA3 0.05 0.00 0.24 -0.51 4.01 3.79 1ofyA1 CYS 114 H 0.04 0.16 -0.01 -0.55 8.50 8.14 1ofyA1 CYS 114 HA -0.05 0.05 0.39 -0.75 4.58 4.22 1ofyA1 CYS 114 HB2 -0.04 0.10 0.14 -0.04 2.97 3.12 1ofyA1 CYS 114 HB3 -0.20 -0.02 0.01 -0.04 2.97 2.72 1ofyA1 HIS 115 H 0.13 0.57 -0.15 -0.55 8.41 8.42 1ofyA1 HIS 115 HA 0.02 -0.04 0.28 -0.75 4.63 4.14 1ofyA1 HIS 115 HB2 0.03 0.30 -0.00 -0.04 3.26 3.55 1ofyA1 HIS 115 HB3 0.02 -0.03 -0.01 -0.04 3.20 3.14 1ofyA1 HIS 115 HD2 0.09 0.10 0.09 -0.04 6.97 7.19 1ofyA1 HIS 115 HE1 0.11 -0.06 -0.08 -0.04 7.75 7.68 1ofyA1 ALA 116 H 0.05 0.34 -0.74 -0.55 8.40 7.50 1ofyA1 ALA 116 HA 0.04 0.04 0.67 -0.75 4.34 4.33 1ofyA1 ALA 116 HB3 0.02 0.02 0.13 -0.04 1.41 1.53 1ofyA1 ILE 117 H -0.02 0.49 -0.14 -0.55 8.25 8.03 1ofyA1 ILE 117 HA -0.01 0.17 0.95 -0.75 4.18 4.55 1ofyA1 ILE 117 HB -0.01 -0.06 0.11 -0.04 1.89 1.89 1ofyA1 ILE 117 HG12 -0.04 0.07 0.12 -0.04 1.49 1.59 1ofyA1 ILE 117 HG13 -0.04 0.11 -0.10 -0.04 1.21 1.13 1ofyA1 ILE 117 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.71 1ofyA1 ILE 117 HD13 -0.07 -0.04 -0.05 -0.04 0.88 0.68 1ofyA1 VAL 118 H -0.06 0.27 0.09 -0.55 8.24 8.00 1ofyA1 VAL 118 HA -0.02 0.11 0.58 -0.75 4.13 4.04 1ofyA1 VAL 118 HB -0.14 0.01 0.01 -0.04 2.12 1.95 1ofyA1 VAL 118 HG13 -0.04 -0.04 -0.36 -0.04 0.97 0.49 1ofyA1 VAL 118 HG23 -0.21 0.02 -0.06 -0.04 0.95 0.67 1ofyA1 THR 119 H -0.02 0.15 0.11 -0.55 8.28 7.98 1ofyA1 THR 119 HA -0.03 0.34 0.90 -0.75 4.39 4.85 1ofyA1 THR 119 HB -0.08 -0.09 0.09 -0.04 4.32 4.20 1ofyA1 THR 119 HG23 -0.07 0.02 -0.09 -0.04 1.22 1.04 1ofyA1 PRO 120 HA -0.04 0.00 0.25 -0.51 4.44 4.14 1ofyA1 PRO 120 HB2 -0.30 -0.03 -0.08 -0.04 2.28 1.82 1ofyA1 PRO 120 HB3 -0.10 -0.00 0.02 -0.04 2.02 1.90 1ofyA1 PRO 120 HG2 -0.09 0.03 0.00 -0.04 2.03 1.93 1ofyA1 PRO 120 HG3 0.02 0.09 -0.04 -0.04 2.03 2.07 1ofyA1 PRO 120 HD2 -0.09 0.07 0.10 -0.04 3.68 3.71 1ofyA1 PRO 120 HD3 -0.03 0.33 0.09 -0.04 3.65 4.01 1ofyA1 LYS 121 H -0.06 0.07 0.17 -0.55 8.42 8.04 1ofyA1 LYS 121 HA -0.09 0.22 0.57 -0.75 4.32 4.27 1ofyA1 LYS 121 HB2 0.00 -0.12 0.12 -0.04 1.87 1.84 1ofyA1 LYS 121 HB3 -0.01 -0.03 0.00 -0.04 1.79 1.71 1ofyA1 LYS 121 HG2 -0.02 0.08 0.01 -0.04 1.46 1.49 1ofyA1 LYS 121 HG3 -0.00 0.07 0.07 -0.04 1.46 1.55 1ofyA1 LYS 121 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1ofyA1 LYS 121 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 1ofyA1 LYS 121 HE2 0.05 -0.10 0.02 -0.04 2.99 2.92 1ofyA1 LYS 121 HE3 0.04 -0.03 -0.00 -0.04 2.99 2.95 1ofyA1 ARG 122 H -0.33 0.04 -0.05 -0.55 8.46 7.56 1ofyA1 ARG 122 HA -0.71 -0.02 0.30 -0.75 4.34 3.15 1ofyA1 ARG 122 HB2 -0.35 0.23 -0.33 -0.04 1.90 1.42 1ofyA1 ARG 122 HB3 -0.34 -0.04 0.22 -0.04 1.80 1.60 1ofyA1 ARG 122 HG2 -2.31 -0.02 -0.02 -0.04 1.67 -0.72 1ofyA1 ARG 122 HG3 -1.37 -0.06 -0.11 -0.04 1.67 0.09 1ofyA1 ARG 122 HD2 -0.50 0.01 -0.08 -0.04 3.22 2.61 1ofyA1 ARG 122 HD3 -0.37 0.11 -0.16 -0.04 3.22 2.76 1ofyA1 ASP 123 H 0.14 -0.07 -0.09 -0.55 8.40 7.82 1ofyA1 ASP 123 HA 0.09 0.30 0.65 -0.75 4.63 4.92 1ofyA1 ASP 123 HB2 0.07 -0.09 0.16 -0.04 2.71 2.82 1ofyA1 ASP 123 HB3 0.05 0.16 -0.06 -0.04 2.70 2.81 1ofyA1 GLU 124 H 0.09 0.20 0.14 -0.55 8.60 8.48 1ofyA1 GLU 124 HA 0.11 0.10 0.35 -0.75 4.29 4.10 1ofyA1 GLU 124 HB2 0.06 -0.03 0.12 -0.04 2.09 2.20 1ofyA1 GLU 124 HB3 0.05 0.09 -0.00 -0.04 1.99 2.08 1ofyA1 GLU 124 HG2 0.05 0.03 0.07 -0.04 2.34 2.44 1ofyA1 GLU 124 HG3 0.05 -0.01 0.10 -0.04 2.34 2.43 1ofyA1 ALA 125 H 0.12 0.05 -0.15 -0.55 8.40 7.87 1ofyA1 ALA 125 HA 0.07 0.15 0.36 -0.75 4.34 4.17 1ofyA1 ALA 125 HB3 0.10 0.02 0.01 -0.04 1.41 1.50 1ofyA1 TRP 126 H 0.35 -0.03 -0.36 -0.55 7.97 7.38 1ofyA1 TRP 126 HA 0.17 0.14 0.50 -0.75 4.62 4.67 1ofyA1 TRP 126 HB2 0.13 -0.20 0.12 -0.04 3.23 3.24 1ofyA1 TRP 126 HB3 0.11 0.22 0.05 -0.04 3.23 3.57 1ofyA1 TRP 126 HD1 0.39 0.05 0.03 -0.04 7.22 7.65 1ofyA1 TRP 126 HE1 0.01 0.04 -0.04 -0.04 10.20 10.17 1ofyA1 TRP 126 HE3 0.10 0.06 -0.15 -0.04 7.59 7.55 1ofyA1 TRP 126 HZ2 0.06 0.02 -0.04 -0.04 7.44 7.44 1ofyA1 TRP 126 HZ3 0.06 0.01 -0.05 -0.04 7.13 7.11 1ofyA1 TRP 126 HH2 0.10 0.02 -0.03 -0.04 7.19 7.24 1ofyA1 CYS 127 H 0.31 0.42 -0.06 -0.55 8.50 8.62 1ofyA1 CYS 127 HA -0.10 0.00 0.29 -0.75 4.58 4.02 1ofyA1 CYS 127 HB2 0.08 0.09 0.08 -0.04 2.97 3.18 1ofyA1 CYS 127 HB3 0.06 -0.05 0.06 -0.04 2.97 3.00 1ofyA1 ALA 128 H 0.05 0.47 -0.29 -0.55 8.40 8.09 1ofyA1 ALA 128 HA 0.04 0.18 0.25 -0.75 4.34 4.06 1ofyA1 ALA 128 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1ofyA1 THR 129 H -0.14 0.34 -0.54 -0.55 8.28 7.40 1ofyA1 THR 129 HA -0.24 0.07 0.41 -0.75 4.39 3.88 1ofyA1 THR 129 HB -0.71 -0.03 0.04 -0.04 4.32 3.57 1ofyA1 THR 129 HG23 -1.19 -0.01 -0.14 -0.04 1.22 -0.17 1ofyA1 CYS 130 H -0.18 0.26 -0.21 -0.55 8.50 7.82 1ofyA1 CYS 130 HA -0.13 0.16 0.81 -0.75 4.58 4.67 1ofyA1 CYS 130 HB2 -0.27 0.03 0.09 -0.04 2.97 2.78 1ofyA1 CYS 130 HB3 -0.25 -0.10 -0.03 -0.04 2.97 2.55 1ofyA1 HIS 131 H -0.02 0.58 0.11 -0.55 8.41 8.54 1ofyA1 HIS 131 HA -0.05 0.06 0.24 -0.75 4.63 4.14 1ofyA1 HIS 131 HB2 -0.03 -0.00 0.02 -0.04 3.26 3.20 1ofyA1 HIS 131 HB3 -0.02 -0.08 0.05 -0.04 3.20 3.12 1ofyA1 HIS 131 HD2 -0.04 0.08 0.09 -0.04 6.97 7.06 1ofyA1 HIS 131 HE1 0.05 -0.07 -0.08 -0.04 7.75 7.61 1ofyA1 ASN 132 H -0.04 0.24 0.30 -0.55 8.53 8.47 1ofyA1 ASN 132 HA -0.01 0.14 0.64 -0.75 4.76 4.77 1ofyA1 ASN 132 HB2 -0.05 -0.06 0.05 -0.04 2.88 2.79 1ofyA1 ASN 132 HB3 -0.07 0.21 -0.55 -0.04 2.79 2.34 1ofyA1 ASN 132 HD21 -0.05 -0.03 0.12 -0.04 7.03 7.02 1ofyA1 ASN 132 HD22 -0.07 0.11 0.06 -0.04 7.74 7.80 1ofyA1 ILE 133 H -0.02 0.17 0.04 -0.55 8.25 7.89 1ofyA1 ILE 133 HA -0.04 -0.06 0.36 -0.75 4.18 3.69 1ofyA1 ILE 133 HB -0.05 0.06 0.08 -0.04 1.89 1.94 1ofyA1 ILE 133 HG12 -0.00 -0.06 -0.04 -0.04 1.49 1.35 1ofyA1 ILE 133 HG13 0.01 0.20 -0.03 -0.04 1.21 1.34 1ofyA1 ILE 133 HG23 0.01 0.02 -0.11 -0.04 0.93 0.80 1ofyA1 ILE 133 HD13 -0.05 -0.06 -0.04 -0.04 0.88 0.69 1ofyA1 THR 134 H -0.01 0.01 0.16 -0.55 8.28 7.89 1ofyA1 THR 134 HA -0.00 0.23 0.51 -0.75 4.39 4.37 1ofyA1 THR 134 HB -0.00 0.10 0.06 -0.04 4.32 4.44 1ofyA1 THR 134 HG23 0.01 -0.04 0.05 -0.04 1.22 1.20 1ofyA1 PRO 135 HA 0.01 0.17 0.43 -0.51 4.44 4.54 1ofyA1 PRO 135 HB2 0.01 -0.00 -0.06 -0.04 2.28 2.18 1ofyA1 PRO 135 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 1ofyA1 PRO 135 HG2 0.01 0.03 0.07 -0.04 2.03 2.09 1ofyA1 PRO 135 HG3 0.01 0.10 0.09 -0.04 2.03 2.18 1ofyA1 PRO 135 HD2 0.01 0.03 0.18 -0.04 3.68 3.86 1ofyA1 PRO 135 HD3 0.00 0.23 0.24 -0.04 3.65 4.08 1ofyA1 SER 136 H 0.01 0.07 -0.25 -0.55 8.46 7.75 1ofyA1 SER 136 HA 0.02 0.10 0.37 -0.75 4.49 4.22 1ofyA1 SER 136 HB2 0.02 -0.02 -0.08 -0.04 3.95 3.82 1ofyA1 SER 136 HB3 0.01 -0.01 0.06 -0.04 3.93 3.95 1ofyA1 MET 137 H 0.03 0.26 -0.54 -0.55 8.47 7.68 1ofyA1 MET 137 HA 0.05 -0.08 0.44 -0.75 4.52 4.18 1ofyA1 MET 137 HB2 0.05 -0.02 0.03 -0.04 2.15 2.17 1ofyA1 MET 137 HB3 0.05 0.12 -0.04 -0.04 2.03 2.13 1ofyA1 MET 137 HG2 0.09 0.11 -0.15 -0.04 2.63 2.64 1ofyA1 MET 137 HG3 0.13 -0.11 -0.01 -0.04 2.56 2.52 1ofyA1 MET 137 HE3 0.11 0.03 -0.12 -0.04 2.10 2.07 1ofyA1 THR 138 H 0.04 -0.03 0.21 -0.55 8.28 7.96 1ofyA1 THR 138 HA 0.03 0.36 0.80 -0.75 4.39 4.83 1ofyA1 THR 138 HB 0.02 0.06 0.18 -0.04 4.32 4.53 1ofyA1 THR 138 HG23 0.02 0.05 0.06 -0.04 1.22 1.31 1ofyA1 PRO 139 HA 0.03 0.15 0.45 -0.51 4.44 4.56 1ofyA1 PRO 139 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 1ofyA1 PRO 139 HB3 0.02 0.13 0.08 -0.04 2.02 2.20 1ofyA1 PRO 139 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 1ofyA1 PRO 139 HG3 0.02 0.13 0.09 -0.04 2.03 2.23 1ofyA1 PRO 139 HD2 0.02 0.04 0.24 -0.04 3.68 3.93 1ofyA1 PRO 139 HD3 0.02 0.29 0.25 -0.04 3.65 4.17 1ofyA1 GLU 140 H 0.01 0.13 -0.23 -0.55 8.60 7.96 1ofyA1 GLU 140 HA -0.01 0.12 0.48 -0.75 4.29 4.13 1ofyA1 GLU 140 HB2 0.00 -0.04 0.07 -0.04 2.09 2.08 1ofyA1 GLU 140 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 1ofyA1 GLU 140 HG2 -0.00 0.05 0.02 -0.04 2.34 2.37 1ofyA1 GLU 140 HG3 0.00 0.04 0.00 -0.04 2.34 2.34 1ofyA1 GLN 141 H 0.01 0.07 -0.13 -0.55 8.47 7.88 1ofyA1 GLN 141 HA -0.03 0.00 0.42 -0.75 4.36 4.00 1ofyA1 GLN 141 HB2 0.06 0.12 0.14 -0.04 2.15 2.43 1ofyA1 GLN 141 HB3 0.07 0.02 0.03 -0.04 2.02 2.09 1ofyA1 GLN 141 HG2 0.02 0.01 0.05 -0.04 2.40 2.43 1ofyA1 GLN 141 HG3 0.02 -0.08 0.12 -0.04 2.39 2.41 1ofyA1 GLN 141 HE21 0.03 0.07 0.00 -0.04 6.97 7.04 1ofyA1 GLN 141 HE22 0.03 -0.05 0.02 -0.04 7.69 7.65 1ofyA1 MET 142 H 0.04 0.57 -0.28 -0.55 8.47 8.25 1ofyA1 MET 142 HA 0.13 -0.00 0.35 -0.75 4.52 4.25 1ofyA1 MET 142 HB2 0.10 0.04 0.03 -0.04 2.15 2.27 1ofyA1 MET 142 HB3 0.04 0.18 0.12 -0.04 2.03 2.34 1ofyA1 MET 142 HG2 0.08 0.08 -0.04 -0.04 2.63 2.71 1ofyA1 MET 142 HG3 0.08 -0.04 -0.18 -0.04 2.56 2.37 1ofyA1 MET 142 HE3 0.14 0.04 -0.09 -0.04 2.10 2.15 1ofyA1 GLN 143 H -0.02 0.51 -0.14 -0.55 8.47 8.27 1ofyA1 GLN 143 HA -0.04 0.06 0.36 -0.75 4.36 3.98 1ofyA1 GLN 143 HB2 -0.03 0.06 0.19 -0.04 2.15 2.32 1ofyA1 GLN 143 HB3 -0.03 -0.06 -0.01 -0.04 2.02 1.88 1ofyA1 GLN 143 HG2 -0.01 0.20 0.08 -0.04 2.40 2.63 1ofyA1 GLN 143 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.31 1ofyA1 GLN 143 HE21 0.01 0.16 0.03 -0.04 6.97 7.13 1ofyA1 GLN 143 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 1ofyA1 LYS 144 H -0.09 0.62 -0.11 -0.55 8.42 8.28 1ofyA1 LYS 144 HA -0.10 -0.02 0.35 -0.75 4.32 3.80 1ofyA1 LYS 144 HB2 -0.11 0.09 0.13 -0.04 1.87 1.94 1ofyA1 LYS 144 HB3 -0.12 -0.11 -0.22 -0.04 1.79 1.31 1ofyA1 LYS 144 HG2 -0.05 0.04 -0.17 -0.04 1.46 1.23 1ofyA1 LYS 144 HG3 -0.05 0.00 -0.05 -0.04 1.46 1.32 1ofyA1 LYS 144 HD2 -0.03 -0.01 -0.17 -0.04 1.69 1.44 1ofyA1 LYS 144 HD3 -0.04 -0.07 -0.06 -0.04 1.68 1.47 1ofyA1 LYS 144 HE2 -0.03 0.06 -0.04 -0.04 2.99 2.95 1ofyA1 LYS 144 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1ofyA1 GLY 145 H -0.44 1.00 -0.08 -0.55 8.43 8.37 1ofyA1 GLY 145 HA2 -0.88 -0.08 0.39 -0.51 4.01 2.93 1ofyA1 GLY 145 HA3 -2.48 0.06 0.26 -0.51 4.01 1.33 1ofyA1 ILE 146 H -0.27 0.80 -0.10 -0.55 8.25 8.13 1ofyA1 ILE 146 HA -0.02 -0.04 0.24 -0.75 4.18 3.60 1ofyA1 ILE 146 HB -0.05 0.04 0.17 -0.04 1.89 2.01 1ofyA1 ILE 146 HG12 0.07 0.03 -0.00 -0.04 1.49 1.55 1ofyA1 ILE 146 HG13 0.05 0.07 0.02 -0.04 1.21 1.31 1ofyA1 ILE 146 HG23 0.01 0.00 -0.10 -0.04 0.93 0.79 1ofyA1 ILE 146 HD13 0.03 -0.04 -0.07 -0.04 0.88 0.76 1ofyA1 ASN 147 H -0.11 0.76 -0.04 -0.55 8.53 8.59 1ofyA1 ASN 147 HA -0.04 0.11 0.50 -0.75 4.76 4.58 1ofyA1 ASN 147 HB2 -0.06 -0.14 0.00 -0.04 2.88 2.64 1ofyA1 ASN 147 HB3 -0.04 -0.04 0.08 -0.04 2.79 2.75 1ofyA1 ASN 147 HD21 -0.02 -0.10 -0.04 -0.04 7.03 6.82 1ofyA1 ASN 147 HD22 -0.02 0.05 -0.03 -0.04 7.74 7.70 1ofyA1 GLY 148 H -0.13 0.53 -0.22 -0.55 8.43 8.05 1ofyA1 GLY 148 HA2 -0.06 -0.01 0.32 -0.51 4.01 3.75 1ofyA1 GLY 148 HA3 -0.04 0.10 0.60 -0.51 4.01 4.16 1ofyA1 THR 149 H -0.09 0.29 -0.01 -0.55 8.28 7.92 1ofyA1 THR 149 HA -0.04 0.24 0.85 -0.75 4.39 4.69 1ofyA1 THR 149 HB -0.03 -0.04 0.12 -0.04 4.32 4.33 1ofyA1 THR 149 HG23 -0.03 0.02 -0.19 -0.04 1.22 0.98 1ofyA1 LEU 150 H -0.10 0.17 -0.27 -0.55 8.37 7.62 1ofyA1 LEU 150 HA -0.05 0.05 0.59 -0.75 4.35 4.18 1ofyA1 LEU 150 HB2 -0.19 -0.03 -0.27 -0.04 1.64 1.11 1ofyA1 LEU 150 HB3 -0.08 0.04 -0.12 -0.04 1.64 1.44 1ofyA1 LEU 150 HG 0.01 0.02 -0.11 -0.04 1.64 1.52 1ofyA1 LEU 150 HD13 -0.03 0.01 0.02 -0.04 0.93 0.88 1ofyA1 LEU 150 HD23 0.07 0.01 -0.14 -0.04 0.89 0.80 1ofyA1 LEU 151 H -0.01 0.09 0.15 -0.55 8.37 8.05 1ofyA1 LEU 151 HA -0.00 0.31 0.75 -0.75 4.35 4.66 1ofyA1 LEU 151 HB2 0.00 -0.10 0.18 -0.04 1.64 1.67 1ofyA1 LEU 151 HB3 0.00 -0.06 0.09 -0.04 1.64 1.63 1ofyA1 LEU 151 HG -0.01 0.07 0.03 -0.04 1.64 1.69 1ofyA1 LEU 151 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 1ofyA1 LEU 151 HD23 -0.01 0.03 0.01 -0.04 0.89 0.89 1ofyA1 PRO 152 HA 0.04 0.07 0.41 -0.51 4.44 4.44 1ofyA1 PRO 152 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1ofyA1 PRO 152 HB3 0.02 0.08 0.11 -0.04 2.02 2.18 1ofyA1 PRO 152 HG2 0.00 0.08 0.11 -0.04 2.03 2.17 1ofyA1 PRO 152 HG3 0.01 0.11 0.11 -0.04 2.03 2.23 1ofyA1 PRO 152 HD2 0.00 0.07 0.25 -0.04 3.68 3.95 1ofyA1 PRO 152 HD3 0.00 0.38 0.27 -0.04 3.65 4.26 1ofyA1 GLY 153 H 0.01 0.14 -0.30 -0.55 8.43 7.74 1ofyA1 GLY 153 HA2 0.01 0.10 0.46 -0.51 4.01 4.08 1ofyA1 GLY 153 HA3 0.01 0.07 0.25 -0.51 4.01 3.83 1ofyA1 ASP 154 H 0.02 0.43 -0.17 -0.55 8.40 8.13 1ofyA1 ASP 154 HA 0.03 0.11 0.63 -0.75 4.63 4.64 1ofyA1 ASP 154 HB2 0.02 0.06 0.17 -0.04 2.71 2.92 1ofyA1 ASP 154 HB3 0.03 -0.02 0.03 -0.04 2.70 2.70 1ofyA1 ASN 155 H 0.05 0.47 -0.04 -0.55 8.53 8.46 1ofyA1 ASN 155 HA 0.13 0.02 0.44 -0.75 4.76 4.60 1ofyA1 ASN 155 HB2 0.11 0.02 -0.00 -0.04 2.88 2.97 1ofyA1 ASN 155 HB3 0.07 0.09 0.19 -0.04 2.79 3.10 1ofyA1 ASN 155 HD21 0.21 0.42 0.13 -0.04 7.03 7.75 1ofyA1 ASN 155 HD22 0.28 -0.01 0.00 -0.04 7.74 7.97 1ofyA1 GLU 156 H 0.04 0.80 -0.07 -0.55 8.60 8.82 1ofyA1 GLU 156 HA 0.03 0.09 0.39 -0.75 4.29 4.05 1ofyA1 GLU 156 HB2 0.02 -0.06 0.14 -0.04 2.09 2.14 1ofyA1 GLU 156 HB3 0.02 0.07 0.17 -0.04 1.99 2.21 1ofyA1 GLU 156 HG2 0.02 0.17 0.15 -0.04 2.34 2.64 1ofyA1 GLU 156 HG3 0.01 -0.04 -0.16 -0.04 2.34 2.12 1ofyA1 ALA 157 H 0.03 0.34 -0.33 -0.55 8.40 7.89 1ofyA1 ALA 157 HA 0.01 0.05 0.53 -0.75 4.34 4.18 1ofyA1 ALA 157 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1ofyA1 LEU 158 H 0.04 0.61 -0.04 -0.55 8.37 8.43 1ofyA1 LEU 158 HA 0.02 0.00 0.40 -0.75 4.35 4.03 1ofyA1 LEU 158 HB2 0.06 0.16 0.16 -0.04 1.64 1.98 1ofyA1 LEU 158 HB3 0.04 -0.06 -0.02 -0.04 1.64 1.57 1ofyA1 LEU 158 HG 0.06 0.07 0.06 -0.04 1.64 1.79 1ofyA1 LEU 158 HD13 0.14 -0.03 -0.06 -0.04 0.93 0.95 1ofyA1 LEU 158 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.81 1ofyA1 ALA 159 H 0.02 0.49 -0.33 -0.55 8.40 8.04 1ofyA1 ALA 159 HA -0.01 0.03 0.31 -0.75 4.34 3.92 1ofyA1 ALA 159 HB3 0.01 -0.02 -0.18 -0.04 1.41 1.18 1ofyA1 ALA 160 H 0.01 0.66 -0.06 -0.55 8.40 8.46 1ofyA1 ALA 160 HA -0.00 -0.00 0.45 -0.75 4.34 4.03 1ofyA1 ALA 160 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 1ofyA1 GLU 161 H 0.01 0.52 -0.24 -0.55 8.60 8.34 1ofyA1 GLU 161 HA 0.00 0.06 0.44 -0.75 4.29 4.04 1ofyA1 GLU 161 HB2 0.01 0.04 0.09 -0.04 2.09 2.18 1ofyA1 GLU 161 HB3 0.01 0.04 0.14 -0.04 1.99 2.13 1ofyA1 GLU 161 HG2 0.00 0.01 -0.16 -0.04 2.34 2.15 1ofyA1 GLU 161 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 1ofyA1 THR 162 H -0.00 0.49 -0.09 -0.55 8.28 8.13 1ofyA1 THR 162 HA -0.01 0.03 0.49 -0.75 4.39 4.15 1ofyA1 THR 162 HB -0.02 0.06 0.16 -0.04 4.32 4.48 1ofyA1 THR 162 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.08 1ofyA1 VAL 163 H -0.01 0.50 -0.15 -0.55 8.24 8.02 1ofyA1 VAL 163 HA -0.02 0.05 0.33 -0.75 4.13 3.74 1ofyA1 VAL 163 HB -0.01 0.04 0.17 -0.04 2.12 2.28 1ofyA1 VAL 163 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 1ofyA1 VAL 163 HG23 -0.03 -0.02 -0.02 -0.04 0.95 0.85 1ofyA1 LEU 164 H -0.01 0.59 -0.08 -0.55 8.37 8.32 1ofyA1 LEU 164 HA -0.01 -0.00 0.43 -0.75 4.35 4.01 1ofyA1 LEU 164 HB2 -0.00 0.05 0.12 -0.04 1.64 1.76 1ofyA1 LEU 164 HB3 -0.00 -0.06 0.07 -0.04 1.64 1.60 1ofyA1 LEU 164 HG -0.01 0.29 0.17 -0.04 1.64 2.06 1ofyA1 LEU 164 HD13 -0.00 -0.05 -0.07 -0.04 0.93 0.77 1ofyA1 LEU 164 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.76 1ofyA1 ALA 165 H -0.01 0.33 -0.58 -0.55 8.40 7.60 1ofyA1 ALA 165 HA -0.01 0.05 0.70 -0.75 4.34 4.33 1ofyA1 ALA 165 HB3 -0.01 -0.04 0.12 -0.04 1.41 1.45 1ofyA1 GLN 166 H -0.02 0.45 -0.24 -0.55 8.47 8.12 1ofyA1 GLN 166 HA -0.02 0.00 0.43 -0.75 4.36 4.01 1ofyA1 GLN 166 HB2 -0.03 0.11 0.17 -0.04 2.15 2.36 1ofyA1 GLN 166 HB3 -0.03 -0.06 -0.04 -0.04 2.02 1.85 1ofyA1 GLN 166 HG2 -0.04 0.00 0.02 -0.04 2.40 2.35 1ofyA1 GLN 166 HG3 -0.03 0.19 0.00 -0.04 2.39 2.51 1ofyA1 GLN 166 HE21 -0.04 -0.06 -0.02 -0.04 6.97 6.81 1ofyA1 GLN 166 HE22 -0.04 0.07 -0.05 -0.04 7.69 7.63 1ofyA1 LYS 167 H -0.02 0.19 0.19 -0.55 8.42 8.23 1ofyA1 LYS 167 HA -0.01 0.14 0.89 -0.75 4.32 4.58 1ofyA1 LYS 167 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.85 1ofyA1 LYS 167 HB3 -0.00 0.00 -0.04 -0.04 1.79 1.71 1ofyA1 LYS 167 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.38 1ofyA1 LYS 167 HG3 -0.01 0.18 -0.39 -0.04 1.46 1.20 1ofyA1 LYS 167 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1ofyA1 LYS 167 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 1ofyA1 LYS 167 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1ofyA1 LYS 167 HE3 -0.00 0.07 -0.03 -0.04 2.99 2.98 1ofyA1 THR 168 H -0.01 0.11 0.08 -0.55 8.28 7.92 1ofyA1 THR 168 HA -0.01 0.15 0.56 -0.75 4.39 4.33 1ofyA1 THR 168 HB -0.00 -0.06 0.05 -0.04 4.32 4.27 1ofyA1 THR 168 HG23 0.00 0.07 -0.14 -0.04 1.22 1.11 1ofyA1 VAL 169 H 0.01 0.24 0.15 -0.55 8.24 8.08 1ofyA1 VAL 169 HA 0.01 -0.00 0.49 -0.75 4.13 3.88 1ofyA1 VAL 169 HB 0.03 0.15 0.09 -0.04 2.12 2.35 1ofyA1 VAL 169 HG13 0.03 -0.08 -0.59 -0.04 0.97 0.30 1ofyA1 VAL 169 HG23 0.01 0.06 -0.00 -0.04 0.95 0.98 1ofyA1 GLU 170 H 0.02 0.05 0.12 -0.55 8.60 8.25 1ofyA1 GLU 170 HA 0.03 0.20 0.52 -0.75 4.29 4.29 1ofyA1 GLU 170 HB2 0.02 -0.10 0.14 -0.04 2.09 2.11 1ofyA1 GLU 170 HB3 0.02 0.07 -0.06 -0.04 1.99 1.98 1ofyA1 GLU 170 HG2 0.01 0.07 -0.03 -0.04 2.34 2.35 1ofyA1 GLU 170 HG3 0.01 -0.08 0.01 -0.04 2.34 2.25 1ofyA1 PRO 171 HA 0.04 0.07 0.51 -0.51 4.44 4.54 1ofyA1 PRO 171 HB2 0.03 0.09 -0.02 -0.04 2.28 2.34 1ofyA1 PRO 171 HB3 0.04 -0.02 0.10 -0.04 2.02 2.10 1ofyA1 PRO 171 HG2 0.03 -0.03 0.05 -0.04 2.03 2.04 1ofyA1 PRO 171 HG3 0.05 0.04 0.06 -0.04 2.03 2.14 1ofyA1 PRO 171 HD2 0.04 0.03 0.24 -0.04 3.68 3.94 1ofyA1 PRO 171 HD3 0.06 0.30 0.21 -0.04 3.65 4.17 1ofyA1 VAL 172 H 0.03 0.53 0.29 -0.55 8.24 8.54 1ofyA1 VAL 172 HA 0.02 0.04 0.45 -0.75 4.13 3.89 1ofyA1 VAL 172 HB 0.02 -0.01 0.03 -0.04 2.12 2.12 1ofyA1 VAL 172 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 1ofyA1 VAL 172 HG23 0.03 0.03 -0.07 -0.04 0.95 0.91 1ofyA1 SER 173 H 0.02 0.05 0.16 -0.55 8.46 8.14 1ofyA1 SER 173 HA 0.02 0.20 0.44 -0.75 4.49 4.40 1ofyA1 SER 173 HB2 0.02 0.10 0.12 -0.04 3.95 4.14 1ofyA1 SER 173 HB3 0.02 -0.02 0.14 -0.04 3.93 4.03 1ofyA1 PRO 174 HA 0.05 0.11 0.43 -0.51 4.44 4.53 1ofyA1 PRO 174 HB2 0.03 0.02 -0.00 -0.04 2.28 2.28 1ofyA1 PRO 174 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1ofyA1 PRO 174 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 1ofyA1 PRO 174 HG3 0.02 0.11 -0.03 -0.04 2.03 2.09 1ofyA1 PRO 174 HD2 0.02 0.04 0.19 -0.04 3.68 3.90 1ofyA1 PRO 174 HD3 0.02 0.25 0.22 -0.04 3.65 4.09 1ofyA1 MET 175 H 0.04 0.06 -0.35 -0.55 8.47 7.67 1ofyA1 MET 175 HA 0.06 0.10 0.49 -0.75 4.52 4.41 1ofyA1 MET 175 HB2 0.03 -0.06 0.03 -0.04 2.15 2.11 1ofyA1 MET 175 HB3 0.03 0.03 -0.07 -0.04 2.03 1.98 1ofyA1 MET 175 HG2 0.03 -0.01 0.01 -0.04 2.63 2.63 1ofyA1 MET 175 HG3 0.04 0.01 0.05 -0.04 2.56 2.61 1ofyA1 MET 175 HE3 0.03 -0.01 -0.00 -0.04 2.10 2.08 1ofyA1 LEU 176 H 0.04 0.56 -0.39 -0.55 8.37 8.03 1ofyA1 LEU 176 HA 0.02 0.15 0.77 -0.75 4.35 4.53 1ofyA1 LEU 176 HB2 0.03 0.09 0.02 -0.04 1.64 1.74 1ofyA1 LEU 176 HB3 0.02 -0.05 0.15 -0.04 1.64 1.72 1ofyA1 LEU 176 HG 0.02 -0.08 -0.07 -0.04 1.64 1.48 1ofyA1 LEU 176 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 1ofyA1 LEU 176 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 1ofyA1 ALA 177 H 0.06 0.40 -0.40 -0.55 8.40 7.90 1ofyA1 ALA 177 HA 0.01 0.19 0.81 -0.75 4.34 4.60 1ofyA1 ALA 177 HB3 0.17 -0.00 0.02 -0.04 1.41 1.56 1ofyA1 PRO 178 HA -0.01 -0.00 0.34 -0.51 4.44 4.26 1ofyA1 PRO 178 HB2 -0.30 -0.05 -0.14 -0.04 2.28 1.75 1ofyA1 PRO 178 HB3 -0.09 0.05 0.10 -0.04 2.02 2.05 1ofyA1 PRO 178 HG2 -0.30 0.01 0.05 -0.04 2.03 1.75 1ofyA1 PRO 178 HG3 -0.12 0.05 0.09 -0.04 2.03 2.01 1ofyA1 PRO 178 HD2 -0.46 0.07 0.14 -0.04 3.68 3.39 1ofyA1 PRO 178 HD3 -0.11 0.23 0.23 -0.04 3.65 3.96 1ofyA1 TYR 179 H 0.13 0.10 0.20 -0.55 8.29 8.17 1ofyA1 TYR 179 HA 0.01 0.10 0.56 -0.75 4.56 4.48 1ofyA1 TYR 179 HB2 -0.00 0.06 0.16 -0.04 3.06 3.24 1ofyA1 TYR 179 HB3 -0.01 -0.06 0.19 -0.04 2.98 3.06 1ofyA1 TYR 179 HD2 -0.00 0.02 -0.06 -0.04 7.15 7.07 1ofyA1 TYR 179 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.78 1ofyA1 LYS 180 H 0.14 0.18 0.12 -0.55 8.42 8.30 1ofyA1 LYS 180 HA -0.12 0.12 0.93 -0.75 4.32 4.50 1ofyA1 LYS 180 HB2 0.02 0.10 -0.01 -0.04 1.87 1.94 1ofyA1 LYS 180 HB3 0.12 -0.02 -0.13 -0.04 1.79 1.71 1ofyA1 LYS 180 HG2 0.17 -0.05 -0.02 -0.04 1.46 1.51 1ofyA1 LYS 180 HG3 0.07 -0.01 -0.48 -0.04 1.46 0.99 1ofyA1 LYS 180 HD2 0.13 0.01 -0.08 -0.04 1.69 1.70 1ofyA1 LYS 180 HD3 0.07 -0.02 -0.11 -0.04 1.68 1.58 1ofyA1 LYS 180 HE2 0.06 -0.02 -0.26 -0.04 2.99 2.73 1ofyA1 LYS 180 HE3 0.06 0.05 -0.15 -0.04 2.99 2.92 1ofyA1 VAL 181 H 0.04 0.56 0.24 -0.55 8.24 8.53 1ofyA1 VAL 181 HA 0.03 0.15 0.83 -0.75 4.13 4.39 1ofyA1 VAL 181 HB 0.24 -0.03 0.11 -0.04 2.12 2.39 1ofyA1 VAL 181 HG13 0.07 -0.00 -0.16 -0.04 0.97 0.84 1ofyA1 VAL 181 HG23 -0.06 0.01 -0.21 -0.04 0.95 0.66 1ofyA1 VAL 182 H 0.04 0.18 0.07 -0.55 8.24 7.98 1ofyA1 VAL 182 HA 0.04 0.20 0.78 -0.75 4.13 4.41 1ofyA1 VAL 182 HB 0.03 -0.02 0.16 -0.04 2.12 2.25 1ofyA1 VAL 182 HG13 0.02 0.00 -0.22 -0.04 0.97 0.73 1ofyA1 VAL 182 HG23 0.04 0.00 -0.06 -0.04 0.95 0.89 1ofyA1 ILE 183 H 0.00 0.87 0.35 -0.55 8.25 8.91 1ofyA1 ILE 183 HA -0.03 0.02 0.66 -0.75 4.18 4.08 1ofyA1 ILE 183 HB -0.20 0.00 0.35 -0.04 1.89 2.00 1ofyA1 ILE 183 HG12 -0.03 -0.04 -0.04 -0.04 1.49 1.34 1ofyA1 ILE 183 HG13 0.00 0.20 0.16 -0.04 1.21 1.52 1ofyA1 ILE 183 HG23 -0.58 -0.02 -0.01 -0.04 0.93 0.28 1ofyA1 ILE 183 HD13 -0.32 -0.00 0.05 -0.04 0.88 0.56 1ofyA1 ASP 184 H -0.01 0.19 0.25 -0.55 8.40 8.28 1ofyA1 ASP 184 HA -0.02 0.20 0.97 -0.75 4.63 5.03 1ofyA1 ASP 184 HB2 0.01 0.04 0.15 -0.04 2.71 2.86 1ofyA1 ASP 184 HB3 0.01 0.02 -0.17 -0.04 2.70 2.52 1ofyA1 ALA 185 H 0.02 0.07 0.09 -0.55 8.40 8.04 1ofyA1 ALA 185 HA 0.03 0.11 0.37 -0.75 4.34 4.10 1ofyA1 ALA 185 HB3 0.09 0.01 0.08 -0.04 1.41 1.55 1ofyA1 LEU 186 H 0.01 0.01 -0.46 -0.55 8.37 7.39 1ofyA1 LEU 186 HA 0.02 0.27 0.87 -0.75 4.35 4.76 1ofyA1 LEU 186 HB2 0.00 0.01 -0.08 -0.04 1.64 1.53 1ofyA1 LEU 186 HB3 0.01 0.00 0.09 -0.04 1.64 1.70 1ofyA1 LEU 186 HG 0.11 -0.10 -0.23 -0.04 1.64 1.38 1ofyA1 LEU 186 HD13 0.07 -0.01 -0.16 -0.04 0.93 0.79 1ofyA1 LEU 186 HD23 0.03 0.04 -0.10 -0.04 0.89 0.82 1ofyA1 ALA 187 H 0.00 0.35 -0.22 -0.55 8.40 7.98 1ofyA1 ALA 187 HA -0.00 -0.01 0.12 -0.75 4.34 3.69 1ofyA1 ALA 187 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1ofyA1 ASP 188 H 0.01 -0.03 0.16 -0.55 8.40 7.98 1ofyA1 ASP 188 HA -0.01 0.14 0.72 -0.75 4.63 4.73 1ofyA1 ASP 188 HB2 -0.00 0.13 -0.12 -0.04 2.71 2.68 1ofyA1 ASP 188 HB3 0.00 -0.14 0.18 -0.04 2.70 2.70 1ofyA1 LYS 189 H -0.00 0.11 0.20 -0.55 8.42 8.18 1ofyA1 LYS 189 HA -0.16 0.17 0.66 -0.75 4.32 4.24 1ofyA1 LYS 189 HB2 -0.01 -0.02 0.13 -0.04 1.87 1.92 1ofyA1 LYS 189 HB3 -0.34 0.02 0.13 -0.04 1.79 1.56 1ofyA1 LYS 189 HG2 -0.07 0.05 0.05 -0.04 1.46 1.44 1ofyA1 LYS 189 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.40 1ofyA1 LYS 189 HD2 0.06 -0.01 0.04 -0.04 1.69 1.74 1ofyA1 LYS 189 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1ofyA1 LYS 189 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 1ofyA1 LYS 189 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1ofyA1 TYR 190 H 0.05 -0.11 -0.03 -0.55 8.29 7.66 1ofyA1 TYR 190 HA -0.03 0.13 1.10 -0.75 4.56 5.01 1ofyA1 TYR 190 HB2 -0.36 -0.12 -0.06 -0.04 3.06 2.48 1ofyA1 TYR 190 HB3 -0.09 0.18 -0.10 -0.04 2.98 2.94 1ofyA1 TYR 190 HD2 -0.03 0.00 -0.19 -0.04 7.15 6.89 1ofyA1 TYR 190 HE2 0.04 -0.08 -0.03 -0.04 6.85 6.74 1ofyA1 GLU 191 H 0.13 0.63 0.03 -0.55 8.60 8.84 1ofyA1 GLU 191 HA 0.04 0.06 0.51 -0.75 4.29 4.15 1ofyA1 GLU 191 HB2 0.09 -0.05 0.03 -0.04 2.09 2.13 1ofyA1 GLU 191 HB3 0.05 -0.01 0.10 -0.04 1.99 2.09 1ofyA1 GLU 191 HG2 0.03 -0.02 -0.08 -0.04 2.34 2.22 1ofyA1 GLU 191 HG3 0.05 0.18 -0.26 -0.04 2.34 2.28 1ofyA1 PRO 192 HA 0.01 0.11 0.58 -0.51 4.44 4.62 1ofyA1 PRO 192 HB2 0.02 -0.05 -0.22 -0.04 2.28 2.00 1ofyA1 PRO 192 HB3 0.00 -0.01 -0.32 -0.04 2.02 1.65 1ofyA1 PRO 192 HG2 0.02 0.01 0.00 -0.04 2.03 2.02 1ofyA1 PRO 192 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1ofyA1 PRO 192 HD2 0.03 0.08 0.15 -0.04 3.68 3.90 1ofyA1 PRO 192 HD3 0.02 0.15 0.18 -0.04 3.65 3.96 1ofyA1 SER 193 H -0.02 0.39 0.31 -0.55 8.46 8.60 1ofyA1 SER 193 HA 0.07 0.27 0.89 -0.75 4.49 4.96 1ofyA1 SER 193 HB2 0.05 0.01 0.10 -0.04 3.95 4.07 1ofyA1 SER 193 HB3 -0.08 -0.16 0.26 -0.04 3.93 3.91 1ofyA1 ASN 194 H 0.06 0.27 0.11 -0.55 8.53 8.43 1ofyA1 ASN 194 HA 0.06 0.06 0.69 -0.75 4.76 4.82 1ofyA1 ASN 194 HB2 0.05 0.04 0.19 -0.04 2.88 3.12 1ofyA1 ASN 194 HB3 0.05 -0.03 0.03 -0.04 2.79 2.80 1ofyA1 ASN 194 HD21 0.04 0.00 -0.03 -0.04 7.03 7.00 1ofyA1 ASN 194 HD22 0.05 0.02 0.03 -0.04 7.74 7.79 1ofyA1 PHE 195 H 0.17 0.57 0.25 -0.55 8.34 8.77 1ofyA1 PHE 195 HA -0.05 0.07 0.42 -0.75 4.62 4.31 1ofyA1 PHE 195 HB2 -0.09 0.04 0.10 -0.04 3.15 3.17 1ofyA1 PHE 195 HB3 -0.03 0.03 0.26 -0.04 3.06 3.28 1ofyA1 PHE 195 HD2 -0.09 -0.01 -0.00 -0.04 7.28 7.14 1ofyA1 PHE 195 HE2 -0.82 0.04 -0.05 -0.04 7.38 6.51 1ofyA1 PHE 195 HZ -0.43 0.05 -0.07 -0.04 7.32 6.83 1ofyA1 THR 196 H -0.12 0.22 0.17 -0.55 8.28 8.00 1ofyA1 THR 196 HA -0.27 0.13 0.69 -0.75 4.39 4.19 1ofyA1 THR 196 HB -0.14 -0.09 0.21 -0.04 4.32 4.26 1ofyA1 THR 196 HG23 -0.03 0.05 0.07 -0.04 1.22 1.27 1ofyA1 HIS 197 H -0.45 0.43 0.01 -0.55 8.41 7.86 1ofyA1 HIS 197 HA -0.97 0.00 0.24 -0.75 4.63 3.15 1ofyA1 HIS 197 HB2 -0.21 -0.08 -0.07 -0.04 3.26 2.87 1ofyA1 HIS 197 HB3 -0.19 0.24 -0.22 -0.04 3.20 2.99 1ofyA1 HIS 197 HD2 -0.03 0.20 -0.29 -0.04 6.97 6.81 1ofyA1 HIS 197 HE1 0.33 0.02 -0.02 -0.04 7.75 8.04 1ofyA1 ARG 198 H -0.21 0.60 0.11 -0.55 8.46 8.41 1ofyA1 ARG 198 HA -0.02 0.06 0.40 -0.75 4.34 4.03 1ofyA1 ARG 198 HB2 0.01 0.29 0.10 -0.04 1.90 2.26 1ofyA1 ARG 198 HB3 -0.23 -0.06 0.14 -0.04 1.80 1.61 1ofyA1 ARG 198 HG2 -0.01 -0.07 -0.17 -0.04 1.67 1.37 1ofyA1 ARG 198 HG3 0.03 -0.01 -0.05 -0.04 1.67 1.60 1ofyA1 ARG 198 HD2 0.18 -0.06 -0.06 -0.04 3.22 3.24 1ofyA1 ARG 198 HD3 0.08 -0.10 -0.17 -0.04 3.22 2.99 1ofyA1 ARG 199 H -0.27 0.11 -0.22 -0.55 8.46 7.53 1ofyA1 ARG 199 HA -0.09 0.03 0.49 -0.75 4.34 4.02 1ofyA1 ARG 199 HB2 -0.17 -0.04 0.11 -0.04 1.90 1.76 1ofyA1 ARG 199 HB3 -0.11 0.12 0.16 -0.04 1.80 1.93 1ofyA1 ARG 199 HG2 -0.11 0.02 -0.10 -0.04 1.67 1.44 1ofyA1 ARG 199 HG3 -0.07 -0.02 0.05 -0.04 1.67 1.59 1ofyA1 ARG 199 HD2 -0.05 -0.02 0.02 -0.04 3.22 3.13 1ofyA1 ARG 199 HD3 -0.06 -0.01 0.05 -0.04 3.22 3.16 1ofyA1 HIS 200 H -0.05 0.65 -0.06 -0.55 8.41 8.41 1ofyA1 HIS 200 HA -0.06 0.01 0.38 -0.75 4.63 4.21 1ofyA1 HIS 200 HB2 -0.33 0.16 0.15 -0.04 3.26 3.20 1ofyA1 HIS 200 HB3 -0.04 0.00 -0.02 -0.04 3.20 3.10 1ofyA1 HIS 200 HD2 0.18 0.03 -0.03 -0.04 6.97 7.10 1ofyA1 HIS 200 HE1 0.14 -0.03 0.02 -0.04 7.75 7.84 1ofyA1 LEU 201 H -0.08 0.57 0.03 -0.55 8.37 8.34 1ofyA1 LEU 201 HA -0.01 0.02 0.36 -0.75 4.35 3.96 1ofyA1 LEU 201 HB2 -0.11 0.04 0.11 -0.04 1.64 1.65 1ofyA1 LEU 201 HB3 -0.04 0.03 0.13 -0.04 1.64 1.72 1ofyA1 LEU 201 HG 0.00 -0.01 -0.16 -0.04 1.64 1.44 1ofyA1 LEU 201 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1ofyA1 LEU 201 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 1ofyA1 THR 202 H -0.03 0.60 -0.19 -0.55 8.28 8.11 1ofyA1 THR 202 HA -0.00 -0.02 0.37 -0.75 4.39 3.99 1ofyA1 THR 202 HB -0.03 0.10 0.18 -0.04 4.32 4.53 1ofyA1 THR 202 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.11 1ofyA1 SER 203 H -0.04 0.57 -0.15 -0.55 8.46 8.30 1ofyA1 SER 203 HA -0.02 -0.03 0.50 -0.75 4.49 4.18 1ofyA1 SER 203 HB2 -0.07 -0.02 0.14 -0.04 3.95 3.96 1ofyA1 SER 203 HB3 -0.08 0.14 0.23 -0.04 3.93 4.18 1ofyA1 LEU 204 H -0.01 0.65 0.00 -0.55 8.37 8.46 1ofyA1 LEU 204 HA 0.01 0.03 0.44 -0.75 4.35 4.07 1ofyA1 LEU 204 HB2 0.01 0.07 0.15 -0.04 1.64 1.83 1ofyA1 LEU 204 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 1ofyA1 LEU 204 HG 0.01 0.02 0.07 -0.04 1.64 1.70 1ofyA1 LEU 204 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.82 1ofyA1 LEU 204 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1ofyA1 MET 205 H 0.01 0.56 -0.16 -0.55 8.47 8.33 1ofyA1 MET 205 HA 0.04 0.03 0.40 -0.75 4.52 4.23 1ofyA1 MET 205 HB2 0.01 0.10 0.13 -0.04 2.15 2.35 1ofyA1 MET 205 HB3 0.03 -0.05 -0.00 -0.04 2.03 1.96 1ofyA1 MET 205 HG2 0.02 -0.05 0.01 -0.04 2.63 2.57 1ofyA1 MET 205 HG3 0.01 0.10 0.05 -0.04 2.56 2.69 1ofyA1 MET 205 HE3 0.03 0.03 -0.07 -0.04 2.10 2.04 1ofyA1 GLU 206 H 0.01 0.46 -0.19 -0.55 8.60 8.33 1ofyA1 GLU 206 HA 0.01 0.00 0.37 -0.75 4.29 3.92 1ofyA1 GLU 206 HB2 0.00 0.14 0.19 -0.04 2.09 2.39 1ofyA1 GLU 206 HB3 0.00 0.04 0.15 -0.04 1.99 2.14 1ofyA1 GLU 206 HG2 0.01 -0.04 0.10 -0.04 2.34 2.37 1ofyA1 GLU 206 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 1ofyA1 ARG 207 H 0.01 0.45 -0.13 -0.55 8.46 8.24 1ofyA1 ARG 207 HA 0.01 -0.01 0.42 -0.75 4.34 4.00 1ofyA1 ARG 207 HB2 0.02 0.24 0.14 -0.04 1.90 2.26 1ofyA1 ARG 207 HB3 0.02 -0.07 0.10 -0.04 1.80 1.81 1ofyA1 ARG 207 HG2 0.00 -0.07 0.09 -0.04 1.67 1.65 1ofyA1 ARG 207 HG3 0.00 -0.00 0.08 -0.04 1.67 1.71 1ofyA1 ARG 207 HD2 0.01 -0.03 0.05 -0.04 3.22 3.22 1ofyA1 ARG 207 HD3 -0.00 -0.05 0.02 -0.04 3.22 3.14 1ofyA1 ILE 208 H 0.03 0.43 -0.61 -0.55 8.25 7.56 1ofyA1 ILE 208 HA 0.03 0.16 1.06 -0.75 4.18 4.67 1ofyA1 ILE 208 HB 0.07 -0.15 0.18 -0.04 1.89 1.95 1ofyA1 ILE 208 HG12 0.07 0.15 0.05 -0.04 1.49 1.72 1ofyA1 ILE 208 HG13 0.09 0.03 -0.29 -0.04 1.21 1.00 1ofyA1 ILE 208 HG23 0.08 0.01 -0.18 -0.04 0.93 0.80 1ofyA1 ILE 208 HD13 0.22 -0.03 -0.04 -0.04 0.88 0.99 1ofyA1 LYS 209 H 0.02 0.43 0.01 -0.55 8.42 8.33 1ofyA1 LYS 209 HA 0.04 0.07 0.30 -0.75 4.32 3.98 1ofyA1 LYS 209 HB2 0.02 -0.05 0.12 -0.04 1.87 1.92 1ofyA1 LYS 209 HB3 0.02 0.13 0.23 -0.04 1.79 2.12 1ofyA1 LYS 209 HG2 0.01 0.05 0.08 -0.04 1.46 1.56 1ofyA1 LYS 209 HG3 0.01 -0.03 -0.28 -0.04 1.46 1.12 1ofyA1 LYS 209 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 1ofyA1 LYS 209 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 1ofyA1 LYS 209 HE2 0.01 0.02 0.14 -0.04 2.99 3.11 1ofyA1 LYS 209 HE3 0.01 0.04 0.07 -0.04 2.99 3.07 1ofyA1 ASP 210 H 0.01 0.05 -0.41 -0.55 8.40 7.51 1ofyA1 ASP 210 HA 0.00 0.34 1.12 -0.75 4.63 5.34 1ofyA1 ASP 210 HB2 -0.00 -0.02 -0.00 -0.04 2.71 2.64 1ofyA1 ASP 210 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.77 1ofyA1 ASP 211 H 0.01 0.53 -0.10 -0.55 8.40 8.28 1ofyA1 ASP 211 HA -0.03 0.06 0.58 -0.75 4.63 4.49 1ofyA1 ASP 211 HB2 -0.01 0.08 0.15 -0.04 2.71 2.89 1ofyA1 ASP 211 HB3 -0.01 0.06 0.20 -0.04 2.70 2.91 1ofyA1 LYS 212 H -0.05 0.18 0.24 -0.55 8.42 8.24 1ofyA1 LYS 212 HA -0.04 0.16 0.29 -0.75 4.32 3.97 1ofyA1 LYS 212 HB2 -0.09 -0.03 0.13 -0.04 1.87 1.84 1ofyA1 LYS 212 HB3 -0.08 0.02 0.02 -0.04 1.79 1.71 1ofyA1 LYS 212 HG2 -0.05 0.04 0.02 -0.04 1.46 1.43 1ofyA1 LYS 212 HG3 -0.05 0.10 0.10 -0.04 1.46 1.57 1ofyA1 LYS 212 HD2 -0.08 -0.01 0.04 -0.04 1.69 1.60 1ofyA1 LYS 212 HD3 -0.07 -0.02 0.02 -0.04 1.68 1.57 1ofyA1 LYS 212 HE2 -0.04 0.00 0.04 -0.04 2.99 2.95 1ofyA1 LYS 212 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.90 1ofyA1 LEU 213 H -0.08 0.05 -0.07 -0.55 8.37 7.73 1ofyA1 LEU 213 HA -0.06 0.14 0.50 -0.75 4.35 4.19 1ofyA1 LEU 213 HB2 -0.14 0.03 0.08 -0.04 1.64 1.57 1ofyA1 LEU 213 HB3 -0.11 -0.04 0.08 -0.04 1.64 1.54 1ofyA1 LEU 213 HG -0.20 0.02 -0.23 -0.04 1.64 1.19 1ofyA1 LEU 213 HD13 -0.53 0.00 0.03 -0.04 0.93 0.39 1ofyA1 LEU 213 HD23 -0.13 0.01 0.01 -0.04 0.89 0.74 1ofyA1 ALA 214 H -0.09 0.03 -0.19 -0.55 8.40 7.60 1ofyA1 ALA 214 HA -0.45 0.05 0.43 -0.75 4.34 3.62 1ofyA1 ALA 214 HB3 -0.13 0.04 0.06 -0.04 1.41 1.34 1ofyA1 GLN 215 H -0.06 0.53 -0.22 -0.55 8.47 8.18 1ofyA1 GLN 215 HA 0.03 0.07 0.25 -0.75 4.36 3.96 1ofyA1 GLN 215 HB2 -0.03 -0.01 0.03 -0.04 2.15 2.10 1ofyA1 GLN 215 HB3 -0.00 -0.04 -0.03 -0.04 2.02 1.90 1ofyA1 GLN 215 HG2 0.02 -0.00 -0.04 -0.04 2.40 2.34 1ofyA1 GLN 215 HG3 -0.00 0.29 -0.01 -0.04 2.39 2.63 1ofyA1 GLN 215 HE21 -0.00 -0.09 -0.01 -0.04 6.97 6.83 1ofyA1 GLN 215 HE22 0.01 0.30 -0.02 -0.04 7.69 7.94 1ofyA1 ALA 216 H -0.04 0.28 -0.39 -0.55 8.40 7.70 1ofyA1 ALA 216 HA -0.10 0.05 0.38 -0.75 4.34 3.92 1ofyA1 ALA 216 HB3 -0.16 0.01 0.08 -0.04 1.41 1.29 1ofyA1 PHE 217 H 0.13 0.35 -0.18 -0.55 8.34 8.08 1ofyA1 PHE 217 HA 0.07 0.12 0.57 -0.75 4.62 4.63 1ofyA1 PHE 217 HB2 -0.06 0.10 0.08 -0.04 3.15 3.23 1ofyA1 PHE 217 HB3 0.18 -0.10 -0.01 -0.04 3.06 3.10 1ofyA1 PHE 217 HD2 0.08 0.08 0.04 -0.04 7.28 7.44 1ofyA1 PHE 217 HE2 -0.43 -0.02 -0.03 -0.04 7.38 6.86 1ofyA1 PHE 217 HZ -0.09 -0.04 -0.09 -0.04 7.32 7.06 1ofyA1 HIS 218 H 0.09 0.66 -0.15 -0.55 8.41 8.46 1ofyA1 HIS 218 HA 0.13 -0.08 0.58 -0.75 4.63 4.50 1ofyA1 HIS 218 HB2 0.08 0.17 0.12 -0.04 3.26 3.59 1ofyA1 HIS 218 HB3 0.08 -0.11 0.07 -0.04 3.20 3.19 1ofyA1 HIS 218 HD2 0.20 -0.02 -0.25 -0.04 6.97 6.86 1ofyA1 HIS 218 HE1 0.13 0.01 -0.02 -0.04 7.75 7.82 1ofyA1 ASN 219 H 0.16 0.23 -0.10 -0.55 8.53 8.28 1ofyA1 ASN 219 HA 0.06 0.30 0.55 -0.75 4.76 4.92 1ofyA1 ASN 219 HB2 0.01 -0.07 0.14 -0.04 2.88 2.91 1ofyA1 ASN 219 HB3 -0.01 0.40 -0.14 -0.04 2.79 3.00 1ofyA1 ASN 219 HD21 0.08 -0.15 -0.16 -0.04 7.03 6.77 1ofyA1 ASN 219 HD22 -0.10 0.20 0.07 -0.04 7.74 7.87 1ofyA1 LYS 220 H 0.08 0.11 -0.10 -0.55 8.42 7.95 1ofyA1 LYS 220 HA 0.04 0.30 0.59 -0.75 4.32 4.50 1ofyA1 LYS 220 HB2 0.05 -0.16 -0.02 -0.04 1.87 1.71 1ofyA1 LYS 220 HB3 0.04 0.03 0.10 -0.04 1.79 1.91 1ofyA1 LYS 220 HG2 0.06 0.13 -0.43 -0.04 1.46 1.18 1ofyA1 LYS 220 HG3 0.07 -0.05 -0.06 -0.04 1.46 1.37 1ofyA1 LYS 220 HD2 0.05 -0.05 -0.01 -0.04 1.69 1.63 1ofyA1 LYS 220 HD3 0.04 0.03 0.02 -0.04 1.68 1.73 1ofyA1 LYS 220 HE2 0.06 -0.00 -0.07 -0.04 2.99 2.94 1ofyA1 LYS 220 HE3 0.05 -0.08 -0.01 -0.04 2.99 2.91 1ofyA1 PRO 221 HA 0.03 0.23 0.22 -0.51 4.44 4.42 1ofyA1 PRO 221 HB2 0.02 -0.06 0.02 -0.04 2.28 2.23 1ofyA1 PRO 221 HB3 0.02 0.12 0.07 -0.04 2.02 2.19 1ofyA1 PRO 221 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 1ofyA1 PRO 221 HG3 0.02 0.13 0.03 -0.04 2.03 2.17 1ofyA1 PRO 221 HD2 0.03 0.05 0.14 -0.04 3.68 3.86 1ofyA1 PRO 221 HD3 0.03 0.23 0.10 -0.04 3.65 3.98 1ofyA1 GLU 222 H 0.03 0.10 -0.34 -0.55 8.60 7.85 1ofyA1 GLU 222 HA 0.03 0.24 1.00 -0.75 4.29 4.80 1ofyA1 GLU 222 HB2 0.02 -0.01 -0.04 -0.04 2.09 2.02 1ofyA1 GLU 222 HB3 0.02 0.03 0.10 -0.04 1.99 2.10 1ofyA1 GLU 222 HG2 0.02 0.08 -0.14 -0.04 2.34 2.26 1ofyA1 GLU 222 HG3 0.02 -0.08 -0.28 -0.04 2.34 1.96 1ofyA1 ILE 223 H 0.04 0.72 -0.26 -0.55 8.25 8.19 1ofyA1 ILE 223 HA 0.03 0.05 0.32 -0.75 4.18 3.83 1ofyA1 ILE 223 HB 0.06 -0.08 0.11 -0.04 1.89 1.93 1ofyA1 ILE 223 HG12 0.04 0.05 -0.05 -0.04 1.49 1.49 1ofyA1 ILE 223 HG13 0.06 -0.03 0.07 -0.04 1.21 1.26 1ofyA1 ILE 223 HG23 0.04 0.05 -0.09 -0.04 0.93 0.89 1ofyA1 ILE 223 HD13 0.14 -0.01 0.04 -0.04 0.88 1.01 1ofyA1 LEU 224 H -0.01 0.19 -0.24 -0.55 8.37 7.76 1ofyA1 LEU 224 HA -0.10 0.11 0.35 -0.75 4.35 3.96 1ofyA1 LEU 224 HB2 -0.02 0.02 -0.00 -0.04 1.64 1.60 1ofyA1 LEU 224 HB3 -0.06 0.01 0.03 -0.04 1.64 1.59 1ofyA1 LEU 224 HG -0.06 -0.01 0.01 -0.04 1.64 1.54 1ofyA1 LEU 224 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.88 1ofyA1 LEU 224 HD23 -0.40 0.01 -0.08 -0.04 0.89 0.37 1ofyA1 CYS 225 H 0.03 0.20 -0.33 -0.55 8.50 7.85 1ofyA1 CYS 225 HA 0.10 0.03 0.47 -0.75 4.58 4.43 1ofyA1 CYS 225 HB2 0.07 0.10 0.05 -0.04 2.97 3.16 1ofyA1 CYS 225 HB3 0.15 -0.00 0.09 -0.04 2.97 3.17 1ofyA1 ALA 226 H 0.03 0.38 -0.47 -0.55 8.40 7.80 1ofyA1 ALA 226 HA 0.08 0.26 0.12 -0.75 4.34 4.05 1ofyA1 ALA 226 HB3 0.04 -0.00 0.05 -0.04 1.41 1.46 1ofyA1 THR 227 H -0.02 0.37 -0.57 -0.55 8.28 7.51 1ofyA1 THR 227 HA -0.06 0.00 0.36 -0.75 4.39 3.94 1ofyA1 THR 227 HB -0.06 -0.03 0.03 -0.04 4.32 4.23 1ofyA1 THR 227 HG23 -0.08 -0.01 -0.09 -0.04 1.22 1.00 1ofyA1 CYS 228 H -0.09 0.21 -0.26 -0.55 8.50 7.82 1ofyA1 CYS 228 HA -0.20 0.23 0.89 -0.75 4.58 4.75 1ofyA1 CYS 228 HB2 -0.36 -0.01 0.05 -0.04 2.97 2.62 1ofyA1 CYS 228 HB3 -0.33 -0.06 -0.02 -0.04 2.97 2.52 1ofyA1 HIS 229 H -0.12 0.43 0.10 -0.55 8.41 8.28 1ofyA1 HIS 229 HA -0.11 0.06 0.53 -0.75 4.63 4.35 1ofyA1 HIS 229 HB2 0.00 0.03 0.02 -0.04 3.26 3.28 1ofyA1 HIS 229 HB3 -0.00 0.00 0.05 -0.04 3.20 3.21 1ofyA1 HIS 229 HD2 0.06 0.01 0.09 -0.04 6.97 7.09 1ofyA1 HIS 229 HE1 0.07 -0.08 -0.05 -0.04 7.75 7.64 1ofyA1 HIS 230 H -0.40 0.35 -0.09 -0.55 8.41 7.73 1ofyA1 HIS 230 HA 0.02 0.11 0.51 -0.75 4.63 4.52 1ofyA1 HIS 230 HB2 -0.01 -0.10 0.04 -0.04 3.26 3.16 1ofyA1 HIS 230 HB3 -0.02 0.22 -0.07 -0.04 3.20 3.28 1ofyA1 HIS 230 HD2 0.03 -0.06 -0.17 -0.04 6.97 6.72 1ofyA1 HIS 230 HE1 -0.03 -0.02 0.03 -0.04 7.75 7.69 1ofyA1 ARG 231 H 0.10 0.13 0.14 -0.55 8.46 8.27 1ofyA1 ARG 231 HA 0.03 -0.03 0.29 -0.75 4.34 3.87 1ofyA1 ARG 231 HB2 0.09 0.18 -0.15 -0.04 1.90 1.98 1ofyA1 ARG 231 HB3 -0.00 -0.05 0.14 -0.04 1.80 1.84 1ofyA1 ARG 231 HG2 -0.07 -0.00 -0.00 -0.04 1.67 1.55 1ofyA1 ARG 231 HG3 -0.17 -0.03 -0.23 -0.04 1.67 1.20 1ofyA1 ARG 231 HD2 -0.23 0.03 -0.09 -0.04 3.22 2.89 1ofyA1 ARG 231 HD3 -0.10 -0.04 -0.03 -0.04 3.22 3.00 1ofyA1 SER 232 H 0.07 0.26 -0.29 -0.55 8.46 7.95 1ofyA1 SER 232 HA 0.03 0.09 0.44 -0.75 4.49 4.29 1ofyA1 SER 232 HB2 0.02 -0.05 0.08 -0.04 3.95 3.95 1ofyA1 SER 232 HB3 0.04 0.08 -0.17 -0.04 3.93 3.84 1ofyA1 PRO 233 HA 0.02 -0.04 0.33 -0.51 4.44 4.24 1ofyA1 PRO 233 HB2 0.01 0.05 -0.04 -0.04 2.28 2.26 1ofyA1 PRO 233 HB3 0.01 -0.00 0.07 -0.04 2.02 2.05 1ofyA1 PRO 233 HG2 0.01 0.03 0.05 -0.04 2.03 2.07 1ofyA1 PRO 233 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 1ofyA1 PRO 233 HD2 0.01 0.12 0.14 -0.04 3.68 3.91 1ofyA1 PRO 233 HD3 0.01 0.14 0.15 -0.04 3.65 3.91 1ofyA1 LEU 234 H 0.02 0.00 0.14 -0.55 8.37 7.99 1ofyA1 LEU 234 HA 0.02 0.15 0.42 -0.75 4.35 4.19 1ofyA1 LEU 234 HB2 0.02 -0.06 0.06 -0.04 1.64 1.62 1ofyA1 LEU 234 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.57 1ofyA1 LEU 234 HG 0.04 -0.04 0.06 -0.04 1.64 1.65 1ofyA1 LEU 234 HD13 0.04 -0.04 -0.21 -0.04 0.93 0.68 1ofyA1 LEU 234 HD23 0.04 0.08 -0.03 -0.04 0.89 0.94 1ofyA1 SER 235 H 0.00 0.30 0.19 -0.55 8.46 8.40 1ofyA1 SER 235 HA -0.00 0.04 0.64 -0.75 4.49 4.40 1ofyA1 SER 235 HB2 -0.01 0.14 -0.32 -0.04 3.95 3.72 1ofyA1 SER 235 HB3 -0.02 0.13 -0.26 -0.04 3.93 3.74 1ofyA1 LEU 236 H -0.01 0.14 0.11 -0.55 8.37 8.07 1ofyA1 LEU 236 HA -0.02 0.16 0.70 -0.75 4.35 4.44 1ofyA1 LEU 236 HB2 -0.01 -0.05 0.10 -0.04 1.64 1.64 1ofyA1 LEU 236 HB3 -0.01 0.13 0.17 -0.04 1.64 1.89 1ofyA1 LEU 236 HG 0.00 -0.09 -0.01 -0.04 1.64 1.51 1ofyA1 LEU 236 HD13 0.01 0.01 0.03 -0.04 0.93 0.93 1ofyA1 LEU 236 HD23 0.01 0.04 -0.04 -0.04 0.89 0.86 1ofyA1 THR 237 H -0.04 -0.02 -0.36 -0.55 8.28 7.30 1ofyA1 THR 237 HA -0.08 0.25 0.79 -0.75 4.39 4.60 1ofyA1 THR 237 HB -0.04 0.02 0.09 -0.04 4.32 4.35 1ofyA1 THR 237 HG23 -0.03 -0.02 -0.20 -0.04 1.22 0.94 1ofyA1 PRO 238 HA -0.06 0.07 0.27 -0.51 4.44 4.21 1ofyA1 PRO 238 HB2 -0.14 0.14 -0.04 -0.04 2.28 2.20 1ofyA1 PRO 238 HB3 -0.13 0.05 0.02 -0.04 2.02 1.92 1ofyA1 PRO 238 HG2 -0.97 -0.02 -0.04 -0.04 2.03 0.97 1ofyA1 PRO 238 HG3 -0.93 0.03 0.01 -0.04 2.03 1.09 1ofyA1 PRO 238 HD2 -0.24 0.10 -0.05 -0.04 3.68 3.45 1ofyA1 PRO 238 HD3 -0.19 0.22 -0.26 -0.04 3.65 3.38 1ofyA1 PRO 239 HA -0.00 0.03 0.45 -0.51 4.44 4.42 1ofyA1 PRO 239 HB2 0.02 0.05 -0.03 -0.04 2.28 2.27 1ofyA1 PRO 239 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 1ofyA1 PRO 239 HG2 0.03 0.08 -0.06 -0.04 2.03 2.04 1ofyA1 PRO 239 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 1ofyA1 PRO 239 HD2 0.00 0.13 0.11 -0.04 3.68 3.88 1ofyA1 PRO 239 HD3 -0.01 0.12 0.12 -0.04 3.65 3.85 1ofyA1 LYS 240 H 0.02 0.06 0.14 -0.55 8.42 8.09 1ofyA1 LYS 240 HA 0.08 0.19 0.50 -0.75 4.32 4.34 1ofyA1 LYS 240 HB2 0.03 -0.02 0.08 -0.04 1.87 1.93 1ofyA1 LYS 240 HB3 0.06 -0.12 0.07 -0.04 1.79 1.76 1ofyA1 LYS 240 HG2 0.05 0.06 0.02 -0.04 1.46 1.55 1ofyA1 LYS 240 HG3 0.03 0.06 0.05 -0.04 1.46 1.55 1ofyA1 LYS 240 HD2 0.03 0.02 0.02 -0.04 1.69 1.71 1ofyA1 LYS 240 HD3 0.04 -0.06 0.02 -0.04 1.68 1.64 1ofyA1 LYS 240 HE2 0.04 -0.01 0.02 -0.04 2.99 2.99 1ofyA1 LYS 240 HE3 0.02 0.06 0.01 -0.04 2.99 3.04 1ofyA1 CYS 241 H 0.06 0.18 0.16 -0.55 8.50 8.35 1ofyA1 CYS 241 HA 0.04 0.19 0.37 -0.75 4.58 4.42 1ofyA1 CYS 241 HB2 -0.24 -0.06 0.05 -0.04 2.97 2.68 1ofyA1 CYS 241 HB3 -0.22 0.08 0.06 -0.04 2.97 2.85 1ofyA1 GLY 242 H 0.02 0.02 -0.29 -0.55 8.43 7.64 1ofyA1 GLY 242 HA2 0.01 0.31 0.33 -0.51 4.01 4.14 1ofyA1 GLY 242 HA3 0.02 -0.03 0.25 -0.51 4.01 3.74 1ofyA1 SER 243 H 0.02 0.53 -0.54 -0.55 8.46 7.92 1ofyA1 SER 243 HA -0.00 0.04 0.57 -0.75 4.49 4.34 1ofyA1 SER 243 HB2 0.01 0.33 0.10 -0.04 3.95 4.35 1ofyA1 SER 243 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.84 1ofyA1 CYS 244 H -0.02 0.33 -0.09 -0.55 8.50 8.17 1ofyA1 CYS 244 HA -0.09 0.16 0.84 -0.75 4.58 4.74 1ofyA1 CYS 244 HB2 -0.16 0.06 0.04 -0.04 2.97 2.88 1ofyA1 CYS 244 HB3 -0.25 -0.02 0.00 -0.04 2.97 2.67 1ofyA1 HIS 245 H 0.01 0.50 0.15 -0.55 8.41 8.52 1ofyA1 HIS 245 HA -0.04 0.19 0.84 -0.75 4.63 4.86 1ofyA1 HIS 245 HB2 -0.13 -0.07 0.00 -0.04 3.26 3.02 1ofyA1 HIS 245 HB3 -0.11 -0.01 -0.22 -0.04 3.20 2.82 1ofyA1 HIS 245 HD2 -0.07 -0.03 0.04 -0.04 6.97 6.87 1ofyA1 HIS 245 HE1 -0.01 0.01 0.04 -0.04 7.75 7.74 1ofyA1 THR 246 H 0.01 0.20 0.08 -0.55 8.28 8.01 1ofyA1 THR 246 HA 0.00 0.15 0.41 -0.75 4.39 4.19 1ofyA1 THR 246 HB -0.00 -0.17 0.05 -0.04 4.32 4.15 1ofyA1 THR 246 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.14 1ofyA1 LYS 247 H 0.01 0.17 0.19 -0.55 8.42 8.23 1ofyA1 LYS 247 HA -0.00 -0.09 0.54 -0.75 4.32 4.02 1ofyA1 LYS 247 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 1ofyA1 LYS 247 HB3 0.01 -0.01 0.17 -0.04 1.79 1.91 1ofyA1 LYS 247 HG2 0.00 -0.00 -0.32 -0.04 1.46 1.10 1ofyA1 LYS 247 HG3 0.00 -0.06 0.03 -0.04 1.46 1.40 1ofyA1 LYS 247 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 1ofyA1 LYS 247 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 1ofyA1 LYS 247 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1ofyA1 LYS 247 HE3 0.01 0.05 -0.00 -0.04 2.99 3.01 1ofyA1 GLU 248 H 0.00 0.05 -0.08 -0.55 8.60 8.02 1ofyA1 GLU 248 HA 0.00 0.20 0.91 -0.75 4.29 4.65 1ofyA1 GLU 248 HB2 0.00 0.03 0.03 -0.04 2.09 2.10 1ofyA1 GLU 248 HB3 0.00 -0.05 0.16 -0.04 1.99 2.06 1ofyA1 GLU 248 HG2 0.00 -0.10 -0.11 -0.04 2.34 2.10 1ofyA1 GLU 248 HG3 0.00 0.03 0.01 -0.04 2.34 2.33 1ofyA1 ILE 249 H 0.00 0.09 0.13 -0.55 8.25 7.92 1ofyA1 ILE 249 HA 0.00 0.12 0.38 -0.75 4.18 3.93 1ofyA1 ILE 249 HB 0.00 -0.04 0.14 -0.04 1.89 1.95 1ofyA1 ILE 249 HG12 0.00 -0.01 0.04 -0.04 1.49 1.48 1ofyA1 ILE 249 HG13 0.00 0.07 0.00 -0.04 1.21 1.24 1ofyA1 ILE 249 HG23 0.00 -0.01 -0.26 -0.04 0.93 0.62 1ofyA1 ILE 249 HD13 0.00 0.00 -0.07 -0.04 0.88 0.77 1ofyA1 ASP 250 H 0.00 0.30 0.06 -0.55 8.40 8.21 1ofyA1 ASP 250 HA -0.01 0.08 0.80 -0.75 4.63 4.75 1ofyA1 ASP 250 HB2 -0.01 0.06 -0.01 -0.04 2.71 2.71 1ofyA1 ASP 250 HB3 -0.01 0.18 0.19 -0.04 2.70 3.02 1ofyA1 LYS 251 H -0.01 0.23 0.00 -0.55 8.42 8.10 1ofyA1 LYS 251 HA -0.00 0.10 0.27 -0.75 4.32 3.93 1ofyA1 LYS 251 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.91 1ofyA1 LYS 251 HB3 -0.01 0.05 -0.07 -0.04 1.79 1.72 1ofyA1 LYS 251 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 1ofyA1 LYS 251 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 1ofyA1 LYS 251 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1ofyA1 LYS 251 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1ofyA1 LYS 251 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1ofyA1 LYS 251 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1ofyA1 ALA 252 H -0.01 0.01 -0.27 -0.55 8.40 7.58 1ofyA1 ALA 252 HA -0.01 0.07 0.42 -0.75 4.34 4.07 1ofyA1 ALA 252 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 1ofyA1 ASN 253 H -0.02 0.30 -0.47 -0.55 8.53 7.80 1ofyA1 ASN 253 HA -0.02 0.17 0.86 -0.75 4.76 5.01 1ofyA1 ASN 253 HB2 -0.03 0.01 0.18 -0.04 2.88 2.99 1ofyA1 ASN 253 HB3 -0.04 -0.03 0.15 -0.04 2.79 2.83 1ofyA1 ASN 253 HD21 -0.04 0.00 -0.07 -0.04 7.03 6.88 1ofyA1 ASN 253 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.62 1ofyA1 PRO 254 HA -0.00 0.10 0.33 -0.51 4.44 4.36 1ofyA1 PRO 254 HB2 -0.01 0.01 -0.04 -0.04 2.28 2.20 1ofyA1 PRO 254 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.03 1ofyA1 PRO 254 HG2 -0.01 -0.02 0.04 -0.04 2.03 2.00 1ofyA1 PRO 254 HG3 -0.01 0.25 0.08 -0.04 2.03 2.31 1ofyA1 PRO 254 HD2 -0.01 0.03 0.10 -0.04 3.68 3.75 1ofyA1 PRO 254 HD3 -0.01 0.27 -0.52 -0.04 3.65 3.35 1ofyA1 GLY 255 H -0.01 0.08 -0.29 -0.55 8.43 7.66 1ofyA1 GLY 255 HA2 -0.01 0.08 0.50 -0.51 4.01 4.07 1ofyA1 GLY 255 HA3 -0.02 -0.02 0.24 -0.51 4.01 3.71 1ofyA1 ARG 256 H -0.00 0.37 -0.47 -0.55 8.46 7.80 1ofyA1 ARG 256 HA 0.09 0.16 0.62 -0.75 4.34 4.46 1ofyA1 ARG 256 HB2 -0.02 0.13 0.20 -0.04 1.90 2.17 1ofyA1 ARG 256 HB3 0.02 0.05 -0.04 -0.04 1.80 1.80 1ofyA1 ARG 256 HG2 -0.16 0.04 -0.04 -0.04 1.67 1.47 1ofyA1 ARG 256 HG3 -0.07 -0.12 -0.07 -0.04 1.67 1.37 1ofyA1 ARG 256 HD2 -0.12 -0.07 0.08 -0.04 3.22 3.07 1ofyA1 ARG 256 HD3 -0.35 0.15 -0.03 -0.04 3.22 2.96 1ofyA1 PRO 257 HA 0.02 0.01 0.55 -0.51 4.44 4.51 1ofyA1 PRO 257 HB2 -0.13 -0.01 -0.14 -0.04 2.28 1.96 1ofyA1 PRO 257 HB3 -0.04 -0.06 -0.02 -0.04 2.02 1.86 1ofyA1 PRO 257 HG2 -0.07 0.04 0.01 -0.04 2.03 1.97 1ofyA1 PRO 257 HG3 -0.01 0.07 0.01 -0.04 2.03 2.07 1ofyA1 PRO 257 HD2 0.26 0.04 0.19 -0.04 3.68 4.12 1ofyA1 PRO 257 HD3 0.09 0.39 0.32 -0.04 3.65 4.41 1ofyA1 ASN 258 H -0.00 0.01 0.12 -0.55 8.53 8.11 1ofyA1 ASN 258 HA 0.03 0.28 0.46 -0.75 4.76 4.77 1ofyA1 ASN 258 HB2 -0.00 0.25 -0.10 -0.04 2.88 3.00 1ofyA1 ASN 258 HB3 0.00 -0.05 -0.07 -0.04 2.79 2.64 1ofyA1 ASN 258 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.96 1ofyA1 ASN 258 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.70 1ofyA1 LEU 259 H -0.02 0.48 0.00 -0.55 8.37 8.29 1ofyA1 LEU 259 HA -0.22 0.11 0.03 -0.75 4.35 3.51 1ofyA1 LEU 259 HB2 -0.03 0.36 -0.23 -0.04 1.64 1.69 1ofyA1 LEU 259 HB3 -0.03 -0.07 -0.05 -0.04 1.64 1.45 1ofyA1 LEU 259 HG -0.11 -0.06 -0.20 -0.04 1.64 1.23 1ofyA1 LEU 259 HD13 -0.39 0.01 -0.13 -0.04 0.93 0.38 1ofyA1 LEU 259 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.85 1ofyA1 MET 260 H -0.05 0.16 -0.13 -0.55 8.47 7.89 1ofyA1 MET 260 HA -0.04 0.07 0.51 -0.75 4.52 4.31 1ofyA1 MET 260 HB2 -0.05 0.03 0.08 -0.04 2.15 2.16 1ofyA1 MET 260 HB3 -0.07 -0.01 0.07 -0.04 2.03 1.99 1ofyA1 MET 260 HG2 -0.38 -0.00 -0.25 -0.04 2.63 1.95 1ofyA1 MET 260 HG3 -0.29 0.01 0.01 -0.04 2.56 2.24 1ofyA1 MET 260 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.03 1ofyA1 ALA 261 H -0.08 0.11 -0.27 -0.55 8.40 7.62 1ofyA1 ALA 261 HA -0.01 0.04 0.46 -0.75 4.34 4.07 1ofyA1 ALA 261 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1ofyA1 ALA 262 H -0.21 0.58 -0.30 -0.55 8.40 7.92 1ofyA1 ALA 262 HA -0.26 0.06 0.41 -0.75 4.34 3.80 1ofyA1 ALA 262 HB3 -0.65 0.05 -0.03 -0.04 1.41 0.75 1ofyA1 TYR 263 H -0.29 0.48 -0.14 -0.55 8.29 7.79 1ofyA1 TYR 263 HA -0.18 0.03 0.45 -0.75 4.56 4.11 1ofyA1 TYR 263 HB2 -0.20 0.09 0.16 -0.04 3.06 3.06 1ofyA1 TYR 263 HB3 -0.13 -0.04 -0.00 -0.04 2.98 2.77 1ofyA1 TYR 263 HD2 -0.17 0.03 0.02 -0.04 7.15 6.98 1ofyA1 TYR 263 HE2 -0.09 -0.05 -0.03 -0.04 6.85 6.64 1ofyA1 HIS 264 H -0.03 0.53 -0.14 -0.55 8.41 8.23 1ofyA1 HIS 264 HA -0.03 -0.02 0.33 -0.75 4.63 4.16 1ofyA1 HIS 264 HB2 -0.01 0.02 0.18 -0.04 3.26 3.42 1ofyA1 HIS 264 HB3 -0.02 -0.01 -0.02 -0.04 3.20 3.11 1ofyA1 HIS 264 HD2 0.01 -0.04 -0.07 -0.04 6.97 6.83 1ofyA1 HIS 264 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.65 1ofyA1 LEU 265 H 0.02 0.81 -0.00 -0.55 8.37 8.65 1ofyA1 LEU 265 HA -0.00 -0.03 0.34 -0.75 4.35 3.90 1ofyA1 LEU 265 HB2 -0.05 0.13 0.15 -0.04 1.64 1.83 1ofyA1 LEU 265 HB3 -0.03 0.02 -0.01 -0.04 1.64 1.59 1ofyA1 LEU 265 HG 0.01 -0.07 0.07 -0.04 1.64 1.61 1ofyA1 LEU 265 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.80 1ofyA1 LEU 265 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 1ofyA1 GLN 266 H -0.07 0.52 -0.21 -0.55 8.47 8.17 1ofyA1 GLN 266 HA -0.07 0.12 0.56 -0.75 4.36 4.22 1ofyA1 GLN 266 HB2 -0.12 0.10 0.16 -0.04 2.15 2.25 1ofyA1 GLN 266 HB3 -0.14 -0.07 0.14 -0.04 2.02 1.91 1ofyA1 GLN 266 HG2 -0.13 -0.08 -0.07 -0.04 2.40 2.07 1ofyA1 GLN 266 HG3 -0.08 0.08 0.08 -0.04 2.39 2.43 1ofyA1 GLN 266 HE21 -0.44 0.31 0.19 -0.04 6.97 7.00 1ofyA1 GLN 266 HE22 -0.14 0.02 0.10 -0.04 7.69 7.63 1ofyA1 CYS 267 H -0.11 0.67 0.10 -0.55 8.50 8.62 1ofyA1 CYS 267 HA -0.30 0.00 0.43 -0.75 4.58 3.96 1ofyA1 CYS 267 HB2 -0.12 0.02 0.11 -0.04 2.97 2.94 1ofyA1 CYS 267 HB3 -0.29 -0.07 0.02 -0.04 2.97 2.59 1ofyA1 MET 268 H -0.09 0.73 -0.02 -0.55 8.47 8.55 1ofyA1 MET 268 HA -0.06 -0.01 0.37 -0.75 4.52 4.07 1ofyA1 MET 268 HB2 -0.03 0.17 0.05 -0.04 2.15 2.30 1ofyA1 MET 268 HB3 -0.02 -0.10 0.00 -0.04 2.03 1.88 1ofyA1 MET 268 HG2 -0.03 -0.06 -0.02 -0.04 2.63 2.48 1ofyA1 MET 268 HG3 -0.06 0.01 0.07 -0.04 2.56 2.55 1ofyA1 MET 268 HE3 -0.35 -0.01 0.01 -0.04 2.10 1.71 1ofyA1 GLY 269 H -0.07 0.38 -0.44 -0.55 8.43 7.76 1ofyA1 GLY 269 HA2 -0.01 -0.06 0.37 -0.51 4.01 3.80 1ofyA1 GLY 269 HA3 -0.03 0.21 0.34 -0.51 4.01 4.03 1ofyA1 CYS 270 H -0.08 0.48 -0.13 -0.55 8.50 8.23 1ofyA1 CYS 270 HA 0.01 0.24 0.49 -0.75 4.58 4.57 1ofyA1 CYS 270 HB2 -0.03 0.06 -0.00 -0.04 2.97 2.97 1ofyA1 CYS 270 HB3 -0.05 0.04 0.09 -0.04 2.97 3.00 1ofyA1 HIS 271 H -0.05 0.47 -0.14 -0.55 8.41 8.15 1ofyA1 HIS 271 HA 0.01 -0.05 0.27 -0.75 4.63 4.10 1ofyA1 HIS 271 HB2 -0.00 0.07 0.16 -0.04 3.26 3.45 1ofyA1 HIS 271 HB3 -0.00 0.00 -0.03 -0.04 3.20 3.13 1ofyA1 HIS 271 HD2 0.06 -0.07 -0.05 -0.04 6.97 6.87 1ofyA1 HIS 271 HE1 0.06 -0.09 -0.05 -0.04 7.75 7.63 1ofyA1 LYS 272 H 0.07 0.73 -0.13 -0.55 8.42 8.54 1ofyA1 LYS 272 HA 0.04 -0.05 0.49 -0.75 4.32 4.05 1ofyA1 LYS 272 HB2 0.02 -0.12 0.11 -0.04 1.87 1.84 1ofyA1 LYS 272 HB3 0.02 0.18 0.16 -0.04 1.79 2.10 1ofyA1 LYS 272 HG2 0.02 0.09 -0.23 -0.04 1.46 1.30 1ofyA1 LYS 272 HG3 0.01 -0.07 0.02 -0.04 1.46 1.38 1ofyA1 LYS 272 HD2 0.01 -0.09 0.01 -0.04 1.69 1.57 1ofyA1 LYS 272 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 1ofyA1 LYS 272 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.88 1ofyA1 LYS 272 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 1ofyA1 GLY 273 H 0.03 0.59 -0.08 -0.55 8.43 8.43 1ofyA1 GLY 273 HA2 0.03 -0.05 0.33 -0.51 4.01 3.81 1ofyA1 GLY 273 HA3 0.03 0.20 0.39 -0.51 4.01 4.12 1ofyA1 MET 274 H 0.05 0.43 -0.34 -0.55 8.47 8.07 1ofyA1 MET 274 HA 0.03 0.23 1.01 -0.75 4.52 5.03 1ofyA1 MET 274 HB2 0.02 -0.05 0.14 -0.04 2.15 2.22 1ofyA1 MET 274 HB3 0.04 -0.05 -0.10 -0.04 2.03 1.88 1ofyA1 MET 274 HG2 0.06 0.24 -0.06 -0.04 2.63 2.83 1ofyA1 MET 274 HG3 0.04 -0.05 -0.12 -0.04 2.56 2.38 1ofyA1 MET 274 HE3 0.02 0.03 -0.02 -0.04 2.10 2.09 1ofyA1 ASP 275 H 0.02 0.50 -0.38 -0.55 8.40 8.00 1ofyA1 ASP 275 HA 0.01 0.07 0.33 -0.75 4.63 4.28 1ofyA1 ASP 275 HB2 -0.00 0.00 0.11 -0.04 2.71 2.77 1ofyA1 ASP 275 HB3 -0.00 -0.09 0.08 -0.04 2.70 2.66 1ofyA1 VAL 276 H 0.01 0.68 0.01 -0.55 8.24 8.40 1ofyA1 VAL 276 HA -0.06 0.03 0.53 -0.75 4.13 3.87 1ofyA1 VAL 276 HB -0.13 -0.01 0.03 -0.04 2.12 1.97 1ofyA1 VAL 276 HG13 -0.30 -0.07 -0.26 -0.04 0.97 0.29 1ofyA1 VAL 276 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.82 1ofyA1 ALA 277 H -0.06 0.11 0.18 -0.55 8.40 8.08 1ofyA1 ALA 277 HA -0.04 0.12 0.43 -0.75 4.34 4.10 1ofyA1 ALA 277 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.41 1ofyA1 ARG 278 H -0.10 0.20 -0.12 -0.55 8.46 7.89 1ofyA1 ARG 278 HA -0.07 -0.09 0.57 -0.75 4.34 4.00 1ofyA1 ARG 278 HB2 -0.05 0.05 -0.24 -0.04 1.90 1.62 1ofyA1 ARG 278 HB3 -0.06 0.00 0.01 -0.04 1.80 1.71 1ofyA1 ARG 278 HG2 -0.05 0.05 -0.12 -0.04 1.67 1.52 1ofyA1 ARG 278 HG3 -0.04 -0.05 0.05 -0.04 1.67 1.59 1ofyA1 ARG 278 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1ofyA1 ARG 278 HD3 -0.03 -0.00 -0.04 -0.04 3.22 3.10 1ofyA1 PRO 279 HA -0.06 -0.03 0.41 -0.51 4.44 4.26 1ofyA1 PRO 279 HB2 -0.04 0.19 -0.05 -0.04 2.28 2.34 1ofyA1 PRO 279 HB3 -0.04 -0.07 0.04 -0.04 2.02 1.91 1ofyA1 PRO 279 HG2 0.06 0.06 -0.04 -0.04 2.03 2.07 1ofyA1 PRO 279 HG3 0.03 0.00 -0.05 -0.04 2.03 1.97 1ofyA1 PRO 279 HD2 -0.40 0.12 0.24 -0.04 3.68 3.60 1ofyA1 PRO 279 HD3 -0.07 0.08 0.14 -0.04 3.65 3.76 1ofyA1 ARG 280 H -0.04 0.05 0.15 -0.55 8.46 8.07 1ofyA1 ARG 280 HA -0.02 0.27 0.60 -0.75 4.34 4.43 1ofyA1 ARG 280 HB2 -0.02 -0.16 0.07 -0.04 1.90 1.75 1ofyA1 ARG 280 HB3 -0.02 -0.03 0.11 -0.04 1.80 1.82 1ofyA1 ARG 280 HG2 -0.02 0.21 0.07 -0.04 1.67 1.88 1ofyA1 ARG 280 HG3 -0.03 -0.01 0.14 -0.04 1.67 1.74 1ofyA1 ARG 280 HD2 -0.02 -0.07 0.03 -0.04 3.22 3.13 1ofyA1 ARG 280 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 1ofyA1 ASP 281 H -0.01 0.22 0.12 -0.55 8.40 8.18 1ofyA1 ASP 281 HA -0.04 0.14 0.25 -0.75 4.63 4.22 1ofyA1 ASP 281 HB2 -0.03 -0.03 0.03 -0.04 2.71 2.64 1ofyA1 ASP 281 HB3 -0.05 0.02 0.04 -0.04 2.70 2.67 1ofyA1 THR 282 H -0.03 -0.03 -0.54 -0.55 8.28 7.13 1ofyA1 THR 282 HA -0.04 0.19 0.57 -0.75 4.39 4.37 1ofyA1 THR 282 HB -0.01 0.00 0.04 -0.04 4.32 4.30 1ofyA1 THR 282 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 1ofyA1 ASP 283 H -0.04 0.39 -0.28 -0.55 8.40 7.92 1ofyA1 ASP 283 HA -0.02 0.05 0.64 -0.75 4.63 4.54 1ofyA1 ASP 283 HB2 -0.03 -0.03 0.14 -0.04 2.71 2.75 1ofyA1 ASP 283 HB3 -0.05 0.23 0.23 -0.04 2.70 3.08 1ofyA1 CYS 284 H -0.00 0.22 0.14 -0.55 8.50 8.31 1ofyA1 CYS 284 HA -0.12 0.20 0.46 -0.75 4.58 4.36 1ofyA1 CYS 284 HB2 0.09 -0.02 0.06 -0.04 2.97 3.06 1ofyA1 CYS 284 HB3 0.03 0.02 0.12 -0.04 2.97 3.11 1ofyA1 THR 285 H -0.02 -0.06 -0.23 -0.55 8.28 7.42 1ofyA1 THR 285 HA 0.10 0.66 1.08 -0.75 4.39 5.48 1ofyA1 THR 285 HB 0.10 -0.04 0.04 -0.04 4.32 4.37 1ofyA1 THR 285 HG23 0.21 0.02 -0.11 -0.04 1.22 1.30 1ofyA1 THR 286 H -0.06 0.04 -0.09 -0.55 8.28 7.62 1ofyA1 THR 286 HA -0.01 0.11 0.37 -0.75 4.39 4.10 1ofyA1 THR 286 HB -0.05 0.05 0.04 -0.04 4.32 4.31 1ofyA1 THR 286 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 1ofyA1 CYS 287 H -0.26 0.10 -0.36 -0.55 8.50 7.44 1ofyA1 CYS 287 HA -0.05 0.14 0.62 -0.75 4.58 4.54 1ofyA1 CYS 287 HB2 -0.49 0.03 -0.06 -0.04 2.97 2.41 1ofyA1 CYS 287 HB3 -0.22 -0.02 -0.05 -0.04 2.97 2.64 1ofyA1 HIS 288 H -0.24 0.06 -0.58 -0.55 8.41 7.10 1ofyA1 HIS 288 HA 0.03 0.07 0.39 -0.75 4.63 4.37 1ofyA1 HIS 288 HB2 0.07 0.18 -0.15 -0.04 3.26 3.32 1ofyA1 HIS 288 HB3 -0.02 0.03 -0.18 -0.04 3.20 2.98 1ofyA1 HIS 288 HD2 -0.09 -0.02 -0.18 -0.04 6.97 6.64 1ofyA1 HIS 288 HE1 -0.69 0.02 0.02 -0.04 7.75 7.05 1ofyA1 LYS 289 H 0.13 0.10 0.03 -0.55 8.42 8.12 1ofyA1 LYS 289 HA 0.15 0.02 0.47 -0.75 4.32 4.20 1ofyA1 LYS 289 HB2 0.08 -0.02 0.13 -0.04 1.87 2.02 1ofyA1 LYS 289 HB3 0.08 0.07 -0.03 -0.04 1.79 1.88 1ofyA1 LYS 289 HG2 0.07 -0.04 0.10 -0.04 1.46 1.54 1ofyA1 LYS 289 HG3 0.06 -0.00 0.05 -0.04 1.46 1.52 1ofyA1 LYS 289 HD2 0.04 -0.04 0.01 -0.04 1.69 1.66 1ofyA1 LYS 289 HD3 0.04 -0.02 0.01 -0.04 1.68 1.68 1ofyA1 LYS 289 HE2 0.04 0.12 -0.02 -0.04 2.99 3.09 1ofyA1 LYS 289 HE3 0.04 -0.02 0.01 -0.04 2.99 2.97 1ofyA1 ALA 290 H 0.14 0.01 0.19 -0.55 8.40 8.19 1ofyA1 ALA 290 HA 0.01 0.10 0.55 -0.75 4.34 4.25 1ofyA1 ALA 290 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 1ofyA1 ALA 291 H -0.22 0.54 0.36 -0.55 8.40 8.54 1ofyA1 ALA 291 HA -0.01 0.06 0.54 -0.75 4.34 4.17 1ofyA1 ALA 291 HB3 -0.06 -0.02 -0.21 -0.04 1.41 1.09 1ofyA1 PRO 292 HA -0.02 0.02 0.31 -0.51 4.44 4.24 1ofyA1 PRO 292 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.26 1ofyA1 PRO 292 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 1ofyA1 PRO 292 HG2 0.00 -0.05 0.05 -0.04 2.03 1.99 1ofyA1 PRO 292 HG3 0.00 0.01 0.04 -0.04 2.03 2.04 1ofyA1 PRO 292 HD2 -0.01 0.05 0.11 -0.04 3.68 3.79 1ofyA1 PRO 292 HD3 0.00 0.16 0.21 -0.04 3.65 3.97