============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 7 1.000 27.496 -56.510 -26.050 -99.200 -91.000 HIS 22 0.900 -0.815 -48.615 -31.991 -99.200 -91.000 PHE 34 1.000 23.139 -52.894 -25.462 -99.200 -91.000 HIS 36 0.900 14.629 -51.807 -19.833 -99.200 -91.000 HIS 65 0.900 -9.987 -9.954 -36.220 -99.200 -91.000 TYR 67 0.840 -17.618 -8.359 -32.725 -99.200 -91.000 HIS 116 0.900 -11.069 -33.403 -58.061 -99.200 -91.000 HIS 127 0.900 -12.006 -32.013 -39.908 -99.200 -91.000 HIS 131 0.900 -22.063 -29.588 -37.874 -99.200 -91.000 TYR 151 0.840 0.867 -28.548 -31.050 -99.200 -91.000 TYR 171 0.840 2.869 -26.621 -38.959 -99.200 -91.000 TYR 179 0.840 9.901 -46.821 -21.959 -99.200 -91.000 PHE 225 1.000 30.948 -40.108 -30.227 -99.200 -91.000 PHE 243 1.000 21.641 -2.299 -34.842 -99.200 -91.000 HIS 270 0.900 14.197 15.382 -47.570 -99.200 -91.000 TYR 271 0.840 16.694 11.993 -42.426 -99.200 -91.000 TRP 315 1.040 17.877 4.928 -44.510 -99.200 -91.000 TRP6 315 1.020 18.848 6.627 -43.193 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iydA1 GLN 2 HA 0.01 -0.03 0.19 -0.75 4.36 3.78 3iydA1 GLN 2 HB2 0.02 0.01 0.03 -0.04 2.15 2.16 3iydA1 GLN 2 HB3 0.02 -0.01 -0.04 -0.04 2.02 1.95 3iydA1 GLN 2 HG2 0.02 -0.01 0.01 -0.04 2.40 2.38 3iydA1 GLN 2 HG3 0.02 0.02 -0.04 -0.04 2.39 2.35 3iydA1 GLN 2 HE21 0.04 -0.11 -0.07 -0.04 6.97 6.78 3iydA1 GLN 2 HE22 0.03 0.04 -0.04 -0.04 7.69 7.68 3iydA1 GLY 3 H 0.01 0.24 0.01 -0.55 8.43 8.15 3iydA1 GLY 3 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 3iydA1 GLY 3 HA3 0.01 0.11 0.89 -0.51 4.01 4.50 3iydA1 SER 4 H 0.01 0.15 -0.03 -0.55 8.46 8.05 3iydA1 SER 4 HA 0.03 -0.09 0.33 -0.75 4.49 4.01 3iydA1 SER 4 HB2 0.03 -0.02 -0.11 -0.04 3.95 3.82 3iydA1 SER 4 HB3 0.02 0.23 0.02 -0.04 3.93 4.16 3iydA1 VAL 5 H 0.01 0.06 -0.12 -0.55 8.24 7.64 3iydA1 VAL 5 HA 0.01 0.14 0.59 -0.75 4.13 4.11 3iydA1 VAL 5 HB 0.00 0.17 -0.18 -0.04 2.12 2.07 3iydA1 VAL 5 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.80 3iydA1 VAL 5 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.88 3iydA1 THR 6 H 0.02 0.14 0.00 -0.55 8.28 7.90 3iydA1 THR 6 HA 0.03 -0.03 0.37 -0.75 4.39 4.00 3iydA1 THR 6 HB 0.00 0.06 0.11 -0.04 4.32 4.45 3iydA1 THR 6 HG23 0.01 -0.00 -0.00 -0.04 1.22 1.18 3iydA1 GLU 7 H 0.01 -0.02 0.01 -0.55 8.60 8.06 3iydA1 GLU 7 HA -0.14 0.25 0.73 -0.75 4.29 4.37 3iydA1 GLU 7 HB2 -0.32 -0.05 0.04 -0.04 2.09 1.72 3iydA1 GLU 7 HB3 -0.42 0.02 0.04 -0.04 1.99 1.59 3iydA1 GLU 7 HG2 -0.10 0.13 -0.07 -0.04 2.34 2.26 3iydA1 GLU 7 HG3 -0.05 -0.23 -0.16 -0.04 2.34 1.86 3iydA1 PHE 8 H 0.12 -0.04 0.01 -0.55 8.34 7.88 3iydA1 PHE 8 HA -0.02 0.20 0.84 -0.75 4.62 4.88 3iydA1 PHE 8 HB2 -0.11 0.02 -0.01 -0.04 3.15 3.01 3iydA1 PHE 8 HB3 -0.13 -0.02 0.11 -0.04 3.06 2.97 3iydA1 PHE 8 HD2 0.03 -0.05 0.00 -0.04 7.28 7.22 3iydA1 PHE 8 HE2 0.11 0.01 -0.04 -0.04 7.38 7.43 3iydA1 PHE 8 HZ 0.11 0.03 -0.04 -0.04 7.32 7.38 3iydA1 LEU 9 H 0.12 0.05 0.08 -0.55 8.37 8.08 3iydA1 LEU 9 HA 0.02 0.16 0.62 -0.75 4.35 4.40 3iydA1 LEU 9 HB2 0.03 -0.08 -0.03 -0.04 1.64 1.53 3iydA1 LEU 9 HB3 0.01 0.05 -0.10 -0.04 1.64 1.56 3iydA1 LEU 9 HG 0.01 0.07 -0.04 -0.04 1.64 1.63 3iydA1 LEU 9 HD13 0.03 -0.00 -0.13 -0.04 0.93 0.78 3iydA1 LEU 9 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 3iydA1 LYS 10 H -0.00 0.14 0.12 -0.55 8.42 8.12 3iydA1 LYS 10 HA -0.05 0.19 0.78 -0.75 4.32 4.49 3iydA1 LYS 10 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.90 3iydA1 LYS 10 HB3 -0.02 0.08 0.01 -0.04 1.79 1.82 3iydA1 LYS 10 HG2 -0.00 -0.01 -0.00 -0.04 1.46 1.40 3iydA1 LYS 10 HG3 -0.01 0.01 0.00 -0.04 1.46 1.42 3iydA1 LYS 10 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.62 3iydA1 LYS 10 HD3 -0.03 0.05 -0.29 -0.04 1.68 1.37 3iydA1 LYS 10 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 3iydA1 LYS 10 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 3iydA1 PRO 11 HA -0.02 -0.03 0.48 -0.51 4.44 4.35 3iydA1 PRO 11 HB2 -0.03 -0.01 0.05 -0.04 2.28 2.24 3iydA1 PRO 11 HB3 -0.03 -0.06 0.03 -0.04 2.02 1.92 3iydA1 PRO 11 HG2 -0.08 -0.01 0.10 -0.04 2.03 2.00 3iydA1 PRO 11 HG3 -0.08 0.17 0.15 -0.04 2.03 2.22 3iydA1 PRO 11 HD2 -0.07 0.06 0.23 -0.04 3.68 3.86 3iydA1 PRO 11 HD3 -0.10 0.34 0.37 -0.04 3.65 4.22 3iydA1 ARG 12 H -0.01 0.10 0.30 -0.55 8.46 8.29 3iydA1 ARG 12 HA -0.01 0.16 0.80 -0.75 4.34 4.54 3iydA1 ARG 12 HB2 -0.01 -0.06 0.05 -0.04 1.90 1.84 3iydA1 ARG 12 HB3 -0.01 0.05 -0.00 -0.04 1.80 1.80 3iydA1 ARG 12 HG2 -0.01 0.05 -0.06 -0.04 1.67 1.61 3iydA1 ARG 12 HG3 -0.01 0.25 -0.45 -0.04 1.67 1.42 3iydA1 ARG 12 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 3iydA1 ARG 12 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.11 3iydA1 LEU 13 H -0.01 0.19 0.11 -0.55 8.37 8.12 3iydA1 LEU 13 HA -0.01 0.02 0.54 -0.75 4.35 4.15 3iydA1 LEU 13 HB2 -0.01 0.00 0.10 -0.04 1.64 1.70 3iydA1 LEU 13 HB3 -0.01 0.05 0.15 -0.04 1.64 1.79 3iydA1 LEU 13 HG -0.01 0.01 -0.05 -0.04 1.64 1.56 3iydA1 LEU 13 HD13 -0.00 -0.00 -0.38 -0.04 0.93 0.50 3iydA1 LEU 13 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 3iydA1 VAL 14 H -0.00 0.16 0.36 -0.55 8.24 8.20 3iydA1 VAL 14 HA -0.00 0.17 0.73 -0.75 4.13 4.27 3iydA1 VAL 14 HB -0.00 -0.02 0.08 -0.04 2.12 2.14 3iydA1 VAL 14 HG13 0.00 0.00 0.11 -0.04 0.97 1.04 3iydA1 VAL 14 HG23 0.00 0.00 -0.11 -0.04 0.95 0.81 3iydA1 ASP 15 H -0.00 0.21 0.18 -0.55 8.40 8.24 3iydA1 ASP 15 HA -0.00 0.09 0.58 -0.75 4.63 4.54 3iydA1 ASP 15 HB2 0.00 0.13 -0.22 -0.04 2.71 2.58 3iydA1 ASP 15 HB3 0.00 -0.04 -0.05 -0.04 2.70 2.57 3iydA1 ILE 16 H -0.00 0.20 0.15 -0.55 8.25 8.05 3iydA1 ILE 16 HA -0.01 0.14 1.00 -0.75 4.18 4.56 3iydA1 ILE 16 HB -0.01 -0.04 0.01 -0.04 1.89 1.81 3iydA1 ILE 16 HG12 -0.00 -0.00 0.06 -0.04 1.49 1.51 3iydA1 ILE 16 HG13 -0.00 0.01 -0.22 -0.04 1.21 0.96 3iydA1 ILE 16 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3iydA1 ILE 16 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 3iydA1 GLU 17 H -0.01 0.15 -0.06 -0.55 8.60 8.13 3iydA1 GLU 17 HA 0.00 0.21 0.94 -0.75 4.29 4.69 3iydA1 GLU 17 HB2 0.01 0.09 -0.11 -0.04 2.09 2.04 3iydA1 GLU 17 HB3 0.01 0.07 0.14 -0.04 1.99 2.17 3iydA1 GLU 17 HG2 0.02 -0.16 -0.24 -0.04 2.34 1.92 3iydA1 GLU 17 HG3 0.01 0.05 -0.04 -0.04 2.34 2.32 3iydA1 GLN 18 H 0.00 0.27 0.01 -0.55 8.47 8.21 3iydA1 GLN 18 HA -0.00 0.15 0.99 -0.75 4.36 4.74 3iydA1 GLN 18 HB2 0.00 0.03 0.15 -0.04 2.15 2.29 3iydA1 GLN 18 HB3 0.00 0.10 0.05 -0.04 2.02 2.13 3iydA1 GLN 18 HG2 -0.00 -0.09 -0.25 -0.04 2.40 2.02 3iydA1 GLN 18 HG3 -0.00 0.04 -0.06 -0.04 2.39 2.33 3iydA1 GLN 18 HE21 -0.02 -0.08 -0.07 -0.04 6.97 6.76 3iydA1 GLN 18 HE22 -0.01 -0.00 -0.13 -0.04 7.69 7.51 3iydA1 VAL 19 H 0.04 0.16 -0.04 -0.55 8.24 7.85 3iydA1 VAL 19 HA 0.03 0.06 0.41 -0.75 4.13 3.88 3iydA1 VAL 19 HB 0.06 -0.03 0.04 -0.04 2.12 2.15 3iydA1 VAL 19 HG13 0.15 -0.00 -0.04 -0.04 0.97 1.04 3iydA1 VAL 19 HG23 0.04 -0.00 -0.04 -0.04 0.95 0.90 3iydA1 SER 20 H 0.05 0.38 0.04 -0.55 8.46 8.39 3iydA1 SER 20 HA 0.03 0.20 0.68 -0.75 4.49 4.65 3iydA1 SER 20 HB2 0.08 -0.12 0.11 -0.04 3.95 3.97 3iydA1 SER 20 HB3 0.04 -0.07 0.17 -0.04 3.93 4.04 3iydA1 SER 21 H 0.02 0.20 0.14 -0.55 8.46 8.27 3iydA1 SER 21 HA 0.01 0.13 0.53 -0.75 4.49 4.40 3iydA1 SER 21 HB2 0.01 0.05 0.14 -0.04 3.95 4.11 3iydA1 SER 21 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 3iydA1 THR 22 H 0.04 -0.14 -0.37 -0.55 8.28 7.27 3iydA1 THR 22 HA 0.03 0.24 0.90 -0.75 4.39 4.81 3iydA1 THR 22 HB 0.06 -0.09 0.04 -0.04 4.32 4.29 3iydA1 THR 22 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 3iydA1 HIS 23 H 0.11 -0.05 0.04 -0.55 8.41 7.96 3iydA1 HIS 23 HA 0.01 0.31 1.11 -0.75 4.63 5.30 3iydA1 HIS 23 HB2 0.01 0.03 0.00 -0.04 3.26 3.27 3iydA1 HIS 23 HB3 0.01 -0.08 0.08 -0.04 3.20 3.16 3iydA1 HIS 23 HD2 0.01 -0.13 -0.31 -0.04 6.97 6.49 3iydA1 HIS 23 HE1 0.01 -0.09 -0.02 -0.04 7.75 7.60 3iydA1 ALA 24 H -0.54 0.26 0.34 -0.55 8.40 7.91 3iydA1 ALA 24 HA -0.08 0.10 1.03 -0.75 4.34 4.63 3iydA1 ALA 24 HB3 -0.09 0.01 0.08 -0.04 1.41 1.37 3iydA1 LYS 25 H -0.05 0.59 0.26 -0.55 8.42 8.67 3iydA1 LYS 25 HA -0.06 0.29 0.96 -0.75 4.32 4.75 3iydA1 LYS 25 HB2 0.03 -0.06 0.16 -0.04 1.87 1.95 3iydA1 LYS 25 HB3 0.03 0.05 0.11 -0.04 1.79 1.94 3iydA1 LYS 25 HG2 0.18 0.09 -0.09 -0.04 1.46 1.60 3iydA1 LYS 25 HG3 0.15 -0.11 -0.44 -0.04 1.46 1.01 3iydA1 LYS 25 HD2 0.08 -0.04 -0.06 -0.04 1.69 1.63 3iydA1 LYS 25 HD3 0.08 0.03 -0.05 -0.04 1.68 1.69 3iydA1 LYS 25 HE2 0.18 -0.03 -0.11 -0.04 2.99 2.99 3iydA1 LYS 25 HE3 0.06 0.01 -0.06 -0.04 2.99 2.95 3iydA1 VAL 26 H -0.05 0.15 0.06 -0.55 8.24 7.85 3iydA1 VAL 26 HA -0.01 0.02 0.71 -0.75 4.13 4.09 3iydA1 VAL 26 HB -0.01 0.01 0.12 -0.04 2.12 2.19 3iydA1 VAL 26 HG13 -0.03 -0.02 0.03 -0.04 0.97 0.92 3iydA1 VAL 26 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.84 3iydA1 THR 27 H -0.01 0.30 0.27 -0.55 8.28 8.29 3iydA1 THR 27 HA -0.00 -0.10 0.64 -0.75 4.39 4.18 3iydA1 THR 27 HB 0.01 0.15 -0.14 -0.04 4.32 4.30 3iydA1 THR 27 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 3iydA1 LEU 28 H -0.00 0.01 0.20 -0.55 8.37 8.03 3iydA1 LEU 28 HA -0.00 0.18 0.92 -0.75 4.35 4.69 3iydA1 LEU 28 HB2 -0.01 -0.06 0.03 -0.04 1.64 1.56 3iydA1 LEU 28 HB3 -0.01 0.02 -0.02 -0.04 1.64 1.58 3iydA1 LEU 28 HG -0.01 0.08 -0.12 -0.04 1.64 1.55 3iydA1 LEU 28 HD13 -0.01 0.01 -0.28 -0.04 0.93 0.62 3iydA1 LEU 28 HD23 -0.01 -0.04 -0.19 -0.04 0.89 0.61 3iydA1 GLU 29 H -0.00 0.22 0.23 -0.55 8.60 8.50 3iydA1 GLU 29 HA 0.01 0.23 0.90 -0.75 4.29 4.67 3iydA1 GLU 29 HB2 0.00 -0.02 0.02 -0.04 2.09 2.06 3iydA1 GLU 29 HB3 0.00 0.05 0.15 -0.04 1.99 2.15 3iydA1 GLU 29 HG2 0.01 0.00 -0.06 -0.04 2.34 2.25 3iydA1 GLU 29 HG3 0.01 -0.04 -0.18 -0.04 2.34 2.08 3iydA1 PRO 30 HA 0.01 0.07 0.37 -0.51 4.44 4.38 3iydA1 PRO 30 HB2 -0.02 -0.01 -0.37 -0.04 2.28 1.84 3iydA1 PRO 30 HB3 -0.00 0.00 -0.13 -0.04 2.02 1.85 3iydA1 PRO 30 HG2 -0.01 0.24 0.20 -0.04 2.03 2.41 3iydA1 PRO 30 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 3iydA1 PRO 30 HD2 -0.01 -0.13 0.31 -0.04 3.68 3.81 3iydA1 PRO 30 HD3 -0.00 0.18 0.33 -0.04 3.65 4.11 3iydA1 LEU 31 H 0.02 0.49 0.31 -0.55 8.37 8.64 3iydA1 LEU 31 HA -0.00 0.12 0.83 -0.75 4.35 4.55 3iydA1 LEU 31 HB2 0.02 0.45 -0.09 -0.04 1.64 1.99 3iydA1 LEU 31 HB3 0.05 -0.08 -0.19 -0.04 1.64 1.37 3iydA1 LEU 31 HG 0.01 -0.10 -0.19 -0.04 1.64 1.31 3iydA1 LEU 31 HD13 -0.01 0.07 -0.04 -0.04 0.93 0.91 3iydA1 LEU 31 HD23 -0.00 -0.00 -0.76 -0.04 0.89 0.08 3iydA1 GLU 32 H 0.08 0.16 0.09 -0.55 8.60 8.38 3iydA1 GLU 32 HA 0.14 0.22 0.61 -0.75 4.29 4.50 3iydA1 GLU 32 HB2 0.47 -0.04 0.04 -0.04 2.09 2.52 3iydA1 GLU 32 HB3 0.33 0.08 0.03 -0.04 1.99 2.39 3iydA1 GLU 32 HG2 0.13 -0.04 0.04 -0.04 2.34 2.43 3iydA1 GLU 32 HG3 0.49 0.03 0.05 -0.04 2.34 2.87 3iydA1 ARG 33 H 0.13 0.25 0.12 -0.55 8.46 8.40 3iydA1 ARG 33 HA 0.10 0.02 0.46 -0.75 4.34 4.16 3iydA1 ARG 33 HB2 0.08 0.03 0.06 -0.04 1.90 2.02 3iydA1 ARG 33 HB3 0.08 0.03 0.20 -0.04 1.80 2.07 3iydA1 ARG 33 HG2 0.05 0.02 -0.16 -0.04 1.67 1.53 3iydA1 ARG 33 HG3 0.08 -0.01 -0.04 -0.04 1.67 1.66 3iydA1 ARG 33 HD2 0.04 0.01 0.01 -0.04 3.22 3.24 3iydA1 ARG 33 HD3 0.04 0.02 -0.03 -0.04 3.22 3.21 3iydA1 GLY 34 H 0.11 0.03 0.26 -0.55 8.43 8.29 3iydA1 GLY 34 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 3iydA1 GLY 34 HA3 -0.18 0.26 0.67 -0.51 4.01 4.24 3iydA1 PHE 35 H 0.17 0.52 0.06 -0.55 8.34 8.53 3iydA1 PHE 35 HA -0.04 0.14 0.79 -0.75 4.62 4.76 3iydA1 PHE 35 HB2 -0.04 0.04 0.08 -0.04 3.15 3.19 3iydA1 PHE 35 HB3 -0.06 0.04 0.14 -0.04 3.06 3.14 3iydA1 PHE 35 HD2 -0.09 -0.02 -0.05 -0.04 7.28 7.08 3iydA1 PHE 35 HE2 -0.30 0.03 -0.06 -0.04 7.38 7.01 3iydA1 PHE 35 HZ -0.66 0.03 -0.05 -0.04 7.32 6.60 3iydA1 GLY 36 H 0.07 -0.01 -0.11 -0.55 8.43 7.84 3iydA1 GLY 36 HA2 -0.05 0.17 0.50 -0.51 4.01 4.12 3iydA1 GLY 36 HA3 -0.13 0.11 0.23 -0.51 4.01 3.71 3iydA1 HIS 37 H 0.03 -0.06 -0.51 -0.55 8.41 7.33 3iydA1 HIS 37 HA -0.07 0.28 0.83 -0.75 4.63 4.92 3iydA1 HIS 37 HB2 -0.04 0.04 -0.02 -0.04 3.26 3.19 3iydA1 HIS 37 HB3 -0.03 0.05 -0.03 -0.04 3.20 3.16 3iydA1 HIS 37 HD2 0.16 0.03 -0.06 -0.04 6.97 7.06 3iydA1 HIS 37 HE1 0.03 -0.02 -0.11 -0.04 7.75 7.61 3iydA1 THR 38 H 0.01 0.15 0.07 -0.55 8.28 7.96 3iydA1 THR 38 HA -0.04 0.15 0.51 -0.75 4.39 4.25 3iydA1 THR 38 HB -0.09 0.06 0.14 -0.04 4.32 4.40 3iydA1 THR 38 HG23 -0.07 0.01 0.08 -0.04 1.22 1.20 3iydA1 LEU 39 H -0.01 0.13 -0.25 -0.55 8.37 7.69 3iydA1 LEU 39 HA -0.02 0.21 0.63 -0.75 4.35 4.42 3iydA1 LEU 39 HB2 0.00 0.11 0.03 -0.04 1.64 1.74 3iydA1 LEU 39 HB3 -0.01 0.01 0.01 -0.04 1.64 1.61 3iydA1 LEU 39 HG 0.12 -0.10 0.06 -0.04 1.64 1.68 3iydA1 LEU 39 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 3iydA1 LEU 39 HD23 0.04 0.02 -0.06 -0.04 0.89 0.85 3iydA1 GLY 40 H -0.12 0.02 -0.55 -0.55 8.43 7.23 3iydA1 GLY 40 HA2 -0.12 0.14 0.48 -0.51 4.01 4.00 3iydA1 GLY 40 HA3 -0.30 0.14 0.15 -0.51 4.01 3.49 3iydA1 ASN 41 H -0.18 0.31 -0.24 -0.55 8.53 7.87 3iydA1 ASN 41 HA -0.21 0.10 0.63 -0.75 4.76 4.54 3iydA1 ASN 41 HB2 -0.09 0.05 0.08 -0.04 2.88 2.88 3iydA1 ASN 41 HB3 -0.07 -0.01 0.04 -0.04 2.79 2.71 3iydA1 ASN 41 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.89 3iydA1 ASN 41 HD22 -0.04 -0.03 -0.04 -0.04 7.74 7.59 3iydA1 ALA 42 H -0.07 0.18 -0.45 -0.55 8.40 7.51 3iydA1 ALA 42 HA -0.03 0.15 0.60 -0.75 4.34 4.30 3iydA1 ALA 42 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 3iydA1 LEU 43 H -0.06 -0.08 -0.89 -0.55 8.37 6.80 3iydA1 LEU 43 HA -0.01 0.20 0.65 -0.75 4.35 4.43 3iydA1 LEU 43 HB2 -0.02 0.14 -0.25 -0.04 1.64 1.46 3iydA1 LEU 43 HB3 -0.03 0.06 -0.09 -0.04 1.64 1.53 3iydA1 LEU 43 HG -0.00 -0.02 -0.04 -0.04 1.64 1.54 3iydA1 LEU 43 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.80 3iydA1 LEU 43 HD23 0.01 -0.02 -0.23 -0.04 0.89 0.60 3iydA1 ARG 44 H -0.05 0.16 -0.08 -0.55 8.46 7.94 3iydA1 ARG 44 HA 0.03 0.06 0.34 -0.75 4.34 4.02 3iydA1 ARG 44 HB2 0.07 0.02 0.06 -0.04 1.90 2.01 3iydA1 ARG 44 HB3 0.02 0.11 0.10 -0.04 1.80 1.99 3iydA1 ARG 44 HG2 -0.05 0.00 0.17 -0.04 1.67 1.74 3iydA1 ARG 44 HG3 0.01 0.00 -0.09 -0.04 1.67 1.55 3iydA1 ARG 44 HD2 -0.13 0.02 0.02 -0.04 3.22 3.08 3iydA1 ARG 44 HD3 -0.03 -0.01 0.08 -0.04 3.22 3.22 3iydA1 ARG 45 H -0.00 0.14 -0.46 -0.55 8.46 7.59 3iydA1 ARG 45 HA 0.02 0.18 0.81 -0.75 4.34 4.60 3iydA1 ILE 46 H 0.01 0.49 -0.47 -0.55 8.25 7.73 3iydA1 ILE 46 HA 0.01 0.21 0.86 -0.75 4.18 4.51 3iydA1 ILE 46 HB 0.01 0.06 0.04 -0.04 1.89 1.96 3iydA1 ILE 46 HG12 -0.00 -0.31 -0.53 -0.04 1.49 0.60 3iydA1 ILE 46 HG13 -0.00 0.27 -0.07 -0.04 1.21 1.37 3iydA1 ILE 46 HG23 0.01 0.03 0.15 -0.04 0.93 1.07 3iydA1 ILE 46 HD13 0.00 0.06 -0.28 -0.04 0.88 0.62 3iydA1 LEU 47 H 0.02 0.12 -0.17 -0.55 8.37 7.79 3iydA1 LEU 47 HA 0.02 0.22 0.66 -0.75 4.35 4.49 3iydA1 LEU 47 HB2 0.03 0.04 -0.06 -0.04 1.64 1.61 3iydA1 LEU 47 HB3 0.03 -0.04 0.07 -0.04 1.64 1.65 3iydA1 LEU 47 HG 0.01 0.00 -0.42 -0.04 1.64 1.19 3iydA1 LEU 47 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 3iydA1 LEU 47 HD23 0.01 0.06 0.00 -0.04 0.89 0.92 3iydA1 LEU 48 H 0.03 0.04 -0.14 -0.55 8.37 7.76 3iydA1 LEU 48 HA 0.05 0.28 0.75 -0.75 4.35 4.68 3iydA1 LEU 48 HB2 0.03 -0.02 0.00 -0.04 1.64 1.62 3iydA1 LEU 48 HB3 0.04 0.05 0.09 -0.04 1.64 1.78 3iydA1 LEU 48 HG 0.04 0.03 -0.03 -0.04 1.64 1.64 3iydA1 LEU 48 HD13 0.03 -0.01 0.05 -0.04 0.93 0.95 3iydA1 LEU 48 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 3iydA1 SER 49 H 0.04 -0.38 -0.12 -0.55 8.46 7.46 3iydA1 SER 49 HA 0.07 0.21 0.46 -0.75 4.49 4.48 3iydA1 SER 49 HB2 0.04 0.11 -0.16 -0.04 3.95 3.91 3iydA1 SER 49 HB3 0.03 -0.05 -0.12 -0.04 3.93 3.75 3iydA1 SER 50 H 0.03 -0.27 -0.17 -0.55 8.46 7.50 3iydA1 SER 50 HA 0.02 0.22 0.64 -0.75 4.49 4.61 3iydA1 SER 50 HB2 0.02 0.31 0.05 -0.04 3.95 4.29 3iydA1 SER 50 HB3 0.01 0.01 0.20 -0.04 3.93 4.12 3iydA1 MET 51 H 0.04 0.26 -0.76 -0.55 8.47 7.46 3iydA1 MET 51 HA 0.02 0.20 0.83 -0.75 4.52 4.81 3iydA1 MET 51 HB2 0.04 0.02 -0.10 -0.04 2.15 2.07 3iydA1 MET 51 HB3 0.02 -0.04 -0.08 -0.04 2.03 1.89 3iydA1 MET 51 HG2 0.02 0.13 -0.12 -0.04 2.63 2.62 3iydA1 MET 51 HG3 0.03 -0.22 -0.43 -0.04 2.56 1.90 3iydA1 MET 51 HE3 0.02 -0.04 0.00 -0.04 2.10 2.04 3iydA1 PRO 52 HA -0.02 0.15 0.34 -0.51 4.44 4.40 3iydA1 PRO 52 HB2 -0.01 -0.06 0.21 -0.04 2.28 2.38 3iydA1 PRO 52 HB3 -0.02 0.06 0.11 -0.04 2.02 2.12 3iydA1 PRO 52 HG2 0.01 -0.06 0.09 -0.04 2.03 2.03 3iydA1 PRO 52 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 3iydA1 PRO 52 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 3iydA1 PRO 52 HD3 0.00 0.17 0.05 -0.04 3.65 3.83 3iydA1 GLY 53 H 0.01 0.01 0.08 -0.55 8.43 7.98 3iydA1 GLY 53 HA2 0.03 -0.11 0.35 -0.51 4.01 3.77 3iydA1 GLY 53 HA3 0.06 0.54 0.61 -0.51 4.01 4.71 3iydA1 CYS 54 H 0.06 0.22 0.23 -0.55 8.50 8.46 3iydA1 CYS 54 HA 0.31 0.12 0.93 -0.75 4.58 5.18 3iydA1 CYS 54 HB2 0.04 0.05 0.15 -0.04 2.97 3.17 3iydA1 CYS 54 HB3 0.07 0.08 0.15 -0.04 2.97 3.23 3iydA1 ALA 55 H 0.21 0.30 0.18 -0.55 8.40 8.54 3iydA1 ALA 55 HA -0.12 0.22 0.59 -0.75 4.34 4.28 3iydA1 ALA 55 HB3 -0.57 0.07 -0.19 -0.04 1.41 0.68 3iydA1 VAL 56 H -0.15 0.30 0.17 -0.55 8.24 8.01 3iydA1 VAL 56 HA -0.04 0.13 0.74 -0.75 4.13 4.21 3iydA1 VAL 56 HB -0.08 0.10 0.04 -0.04 2.12 2.15 3iydA1 VAL 56 HG13 -0.03 -0.00 -0.19 -0.04 0.97 0.70 3iydA1 VAL 56 HG23 -0.06 0.01 -0.06 -0.04 0.95 0.80 3iydA1 THR 57 H -0.00 0.23 0.30 -0.55 8.28 8.26 3iydA1 THR 57 HA -0.02 0.43 0.97 -0.75 4.39 5.01 3iydA1 THR 57 HB 0.05 -0.08 0.17 -0.04 4.32 4.42 3iydA1 THR 57 HG23 0.05 0.01 -0.10 -0.04 1.22 1.14 3iydA1 GLU 58 H 0.01 0.13 0.27 -0.55 8.60 8.47 3iydA1 GLU 58 HA 0.01 0.19 0.92 -0.75 4.29 4.65 3iydA1 GLU 58 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 3iydA1 GLU 58 HB3 0.01 -0.05 0.16 -0.04 1.99 2.08 3iydA1 GLU 58 HG2 0.01 0.03 -0.21 -0.04 2.34 2.13 3iydA1 GLU 58 HG3 0.01 0.09 0.05 -0.04 2.34 2.45 3iydA1 VAL 59 H 0.00 0.47 0.30 -0.55 8.24 8.46 3iydA1 VAL 59 HA -0.00 0.10 0.63 -0.75 4.13 4.10 3iydA1 VAL 59 HB -0.01 0.02 -0.25 -0.04 2.12 1.85 3iydA1 VAL 59 HG13 -0.01 0.03 -0.15 -0.04 0.97 0.80 3iydA1 VAL 59 HG23 -0.00 -0.05 -0.09 -0.04 0.95 0.77 3iydA1 GLU 60 H 0.00 -0.28 0.14 -0.55 8.60 7.91 3iydA1 GLU 60 HA 0.01 0.44 0.85 -0.75 4.29 4.84 3iydA1 GLU 60 HB2 0.01 0.07 0.02 -0.04 2.09 2.14 3iydA1 GLU 60 HB3 0.00 -0.31 0.16 -0.04 1.99 1.80 3iydA1 GLU 60 HG2 0.01 0.08 -0.42 -0.04 2.34 1.97 3iydA1 GLU 60 HG3 0.01 0.13 -0.05 -0.04 2.34 2.39 3iydA1 ILE 61 H 0.00 -0.29 0.22 -0.55 8.25 7.63 3iydA1 ILE 61 HA 0.00 0.10 0.57 -0.75 4.18 4.09 3iydA1 ILE 61 HB 0.00 0.35 0.24 -0.04 1.89 2.44 3iydA1 ILE 61 HG12 -0.01 -0.00 -0.12 -0.04 1.49 1.32 3iydA1 ILE 61 HG13 -0.00 -0.09 -0.06 -0.04 1.21 1.02 3iydA1 ILE 61 HG23 0.00 -0.08 -0.16 -0.04 0.93 0.65 3iydA1 ILE 61 HD13 -0.01 -0.04 -0.48 -0.04 0.88 0.30 3iydA1 ASP 62 H 0.00 0.56 0.28 -0.55 8.40 8.70 3iydA1 ASP 62 HA 0.01 0.16 0.70 -0.75 4.63 4.75 3iydA1 ASP 62 HB2 0.00 -0.02 0.04 -0.04 2.71 2.69 3iydA1 ASP 62 HB3 0.00 -0.04 0.23 -0.04 2.70 2.85 3iydA1 GLY 63 H 0.01 0.36 0.04 -0.55 8.43 8.30 3iydA1 GLY 63 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 3iydA1 GLY 63 HA3 0.01 0.16 0.79 -0.51 4.01 4.46 3iydA1 VAL 64 H 0.01 0.14 -0.21 -0.55 8.24 7.63 3iydA1 VAL 64 HA 0.02 0.04 0.61 -0.75 4.13 4.04 3iydA1 VAL 64 HB 0.01 0.06 0.01 -0.04 2.12 2.16 3iydA1 VAL 64 HG13 0.02 -0.03 -0.06 -0.04 0.97 0.86 3iydA1 VAL 64 HG23 0.00 -0.02 -0.08 -0.04 0.95 0.81 3iydA1 LEU 65 H 0.06 0.01 0.24 -0.55 8.37 8.13 3iydA1 LEU 65 HA 0.05 0.25 0.79 -0.75 4.35 4.69 3iydA1 LEU 65 HB2 0.08 -0.11 0.19 -0.04 1.64 1.76 3iydA1 LEU 65 HB3 0.07 0.01 0.04 -0.04 1.64 1.72 3iydA1 LEU 65 HG 0.04 0.06 -0.01 -0.04 1.64 1.69 3iydA1 LEU 65 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.89 3iydA1 LEU 65 HD23 0.03 -0.00 0.03 -0.04 0.89 0.91 3iydA1 HIS 66 H 0.14 0.03 0.25 -0.55 8.41 8.28 3iydA1 HIS 66 HA 0.03 0.26 0.78 -0.75 4.63 4.94 3iydA1 HIS 66 HB2 0.04 0.12 -0.17 -0.04 3.26 3.22 3iydA1 HIS 66 HB3 0.08 -0.15 0.05 -0.04 3.20 3.14 3iydA1 HIS 66 HD2 0.07 -0.03 -0.03 -0.04 6.97 6.94 3iydA1 HIS 66 HE1 0.02 0.08 0.04 -0.04 7.75 7.85 3iydA1 GLU 67 H -1.07 0.23 0.13 -0.55 8.60 7.35 3iydA1 GLU 67 HA -0.08 0.16 0.32 -0.75 4.29 3.93 3iydA1 GLU 67 HB2 -0.07 -0.02 0.13 -0.04 2.09 2.10 3iydA1 GLU 67 HB3 -0.21 0.09 0.10 -0.04 1.99 1.92 3iydA1 GLU 67 HG2 -0.17 0.08 0.03 -0.04 2.34 2.24 3iydA1 GLU 67 HG3 -0.88 -0.07 0.10 -0.04 2.34 1.44 3iydA1 TYR 68 H 0.24 -0.11 -0.84 -0.55 8.29 7.03 3iydA1 TYR 68 HA 0.04 0.20 0.86 -0.75 4.56 4.91 3iydA1 TYR 68 HB2 0.11 0.03 -0.04 -0.04 3.06 3.12 3iydA1 TYR 68 HB3 0.11 -0.05 0.03 -0.04 2.98 3.02 3iydA1 TYR 68 HD2 0.04 -0.01 -0.08 -0.04 7.15 7.06 3iydA1 TYR 68 HE2 0.02 0.01 -0.02 -0.04 6.85 6.81 3iydA1 SER 69 H 0.18 -0.03 0.04 -0.55 8.46 8.10 3iydA1 SER 69 HA -0.05 0.06 0.48 -0.75 4.49 4.23 3iydA1 SER 69 HB2 0.07 -0.13 0.28 -0.04 3.95 4.12 3iydA1 SER 69 HB3 0.04 0.12 0.04 -0.04 3.93 4.09 3iydA1 THR 70 H -0.13 0.16 0.24 -0.55 8.28 8.01 3iydA1 THR 70 HA -0.05 0.00 0.72 -0.75 4.39 4.30 3iydA1 THR 70 HB -0.06 0.10 0.03 -0.04 4.32 4.35 3iydA1 THR 70 HG23 -0.13 -0.02 0.08 -0.04 1.22 1.10 3iydA1 LYS 71 H -0.02 0.10 0.10 -0.55 8.42 8.04 3iydA1 LYS 71 HA -0.01 0.05 0.44 -0.75 4.32 4.05 3iydA1 LYS 71 HB2 -0.01 -0.02 0.02 -0.04 1.87 1.82 3iydA1 LYS 71 HB3 -0.01 -0.02 0.00 -0.04 1.79 1.72 3iydA1 LYS 71 HG2 -0.00 0.26 -0.12 -0.04 1.46 1.56 3iydA1 LYS 71 HG3 -0.00 -0.06 0.03 -0.04 1.46 1.39 3iydA1 LYS 71 HD2 -0.00 -0.09 -0.06 -0.04 1.69 1.49 3iydA1 LYS 71 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 3iydA1 LYS 71 HE2 0.00 0.15 0.10 -0.04 2.99 3.19 3iydA1 LYS 71 HE3 0.00 -0.02 0.09 -0.04 2.99 3.01 3iydA1 GLU 72 H -0.00 0.10 0.16 -0.55 8.60 8.31 3iydA1 GLU 72 HA -0.01 0.08 0.50 -0.75 4.29 4.11 3iydA1 GLU 72 HB2 -0.00 -0.05 0.10 -0.04 2.09 2.09 3iydA1 GLU 72 HB3 -0.00 0.05 0.13 -0.04 1.99 2.12 3iydA1 GLU 72 HG2 -0.00 -0.01 0.12 -0.04 2.34 2.41 3iydA1 GLU 72 HG3 -0.00 0.01 -0.12 -0.04 2.34 2.19 3iydA1 GLY 73 H -0.00 0.13 0.17 -0.55 8.43 8.18 3iydA1 GLY 73 HA2 0.00 -0.08 0.35 -0.51 4.01 3.77 3iydA1 GLY 73 HA3 0.00 0.11 0.49 -0.51 4.01 4.10 3iydA1 VAL 74 H -0.00 0.21 -0.13 -0.55 8.24 7.77 3iydA1 VAL 74 HA 0.02 0.19 1.02 -0.75 4.13 4.59 3iydA1 VAL 74 HB -0.00 0.18 -0.03 -0.04 2.12 2.23 3iydA1 VAL 74 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 3iydA1 VAL 74 HG23 0.00 0.03 -0.37 -0.04 0.95 0.56 3iydA1 GLN 75 H 0.03 0.29 0.17 -0.55 8.47 8.42 3iydA1 GLN 75 HA -0.00 0.05 0.43 -0.75 4.36 4.08 3iydA1 GLN 75 HB2 0.01 -0.01 0.07 -0.04 2.15 2.18 3iydA1 GLN 75 HB3 0.02 -0.08 0.11 -0.04 2.02 2.03 3iydA1 GLN 75 HG2 -0.02 0.01 0.02 -0.04 2.40 2.37 3iydA1 GLN 75 HG3 -0.05 -0.00 -0.03 -0.04 2.39 2.27 3iydA1 GLN 75 HE21 -0.03 -0.01 -0.07 -0.04 6.97 6.82 3iydA1 GLN 75 HE22 -0.03 0.00 -0.03 -0.04 7.69 7.59 3iydA1 GLU 76 H 0.03 -0.01 -0.01 -0.55 8.60 8.07 3iydA1 GLU 76 HA -0.00 0.13 0.57 -0.75 4.29 4.23 3iydA1 GLU 76 HB2 0.02 0.04 0.01 -0.04 2.09 2.13 3iydA1 GLU 76 HB3 0.01 -0.16 0.15 -0.04 1.99 1.95 3iydA1 GLU 76 HG2 0.03 0.04 -0.03 -0.04 2.34 2.34 3iydA1 GLU 76 HG3 0.01 0.05 -0.03 -0.04 2.34 2.32 3iydA1 ASP 77 H -0.01 0.00 0.14 -0.55 8.40 7.99 3iydA1 ASP 77 HA -0.03 0.31 0.73 -0.75 4.63 4.89 3iydA1 ASP 77 HB2 -0.04 0.01 0.19 -0.04 2.71 2.82 3iydA1 ASP 77 HB3 -0.03 0.13 0.10 -0.04 2.70 2.86 3iydA1 ILE 78 H -0.04 0.23 0.09 -0.55 8.25 7.98 3iydA1 ILE 78 HA -0.02 0.10 0.32 -0.75 4.18 3.82 3iydA1 ILE 78 HB -0.03 0.05 0.09 -0.04 1.89 1.95 3iydA1 ILE 78 HG12 -0.02 0.18 -0.05 -0.04 1.49 1.56 3iydA1 ILE 78 HG13 -0.03 -0.04 -0.14 -0.04 1.21 0.96 3iydA1 ILE 78 HG23 -0.04 -0.03 -0.35 -0.04 0.93 0.47 3iydA1 ILE 78 HD13 -0.01 -0.02 0.00 -0.04 0.88 0.81 3iydA1 LEU 79 H -0.02 -0.02 -0.36 -0.55 8.37 7.43 3iydA1 LEU 79 HA -0.02 0.20 0.50 -0.75 4.35 4.28 3iydA1 LEU 79 HB2 -0.01 -0.14 0.13 -0.04 1.64 1.59 3iydA1 LEU 79 HB3 -0.00 0.05 0.01 -0.04 1.64 1.66 3iydA1 LEU 79 HG -0.01 -0.02 0.05 -0.04 1.64 1.61 3iydA1 LEU 79 HD13 0.01 0.01 0.04 -0.04 0.93 0.94 3iydA1 LEU 79 HD23 -0.01 0.03 0.02 -0.04 0.89 0.89 3iydA1 GLU 80 H -0.01 0.05 -0.00 -0.55 8.60 8.10 3iydA1 GLU 80 HA 0.00 0.08 0.33 -0.75 4.29 3.95 3iydA1 GLU 80 HB2 0.00 -0.06 0.11 -0.04 2.09 2.11 3iydA1 GLU 80 HB3 0.01 0.07 0.03 -0.04 1.99 2.07 3iydA1 GLU 80 HG2 0.00 0.07 0.06 -0.04 2.34 2.43 3iydA1 GLU 80 HG3 -0.00 -0.08 0.11 -0.04 2.34 2.33 3iydA1 ILE 81 H -0.00 0.32 -0.43 -0.55 8.25 7.59 3iydA1 ILE 81 HA 0.00 0.11 0.41 -0.75 4.18 3.95 3iydA1 ILE 81 HB -0.01 0.02 0.02 -0.04 1.89 1.88 3iydA1 ILE 81 HG12 -0.01 0.04 -0.11 -0.04 1.49 1.38 3iydA1 ILE 81 HG13 -0.01 0.09 -0.28 -0.04 1.21 0.97 3iydA1 ILE 81 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.82 3iydA1 ILE 81 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.66 3iydA1 LEU 82 H -0.00 0.47 -0.39 -0.55 8.37 7.89 3iydA1 LEU 82 HA -0.00 0.12 0.78 -0.75 4.35 4.50 3iydA1 LEU 82 HB2 -0.01 0.19 0.15 -0.04 1.64 1.92 3iydA1 LEU 82 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.51 3iydA1 LEU 82 HG -0.02 0.03 -0.10 -0.04 1.64 1.50 3iydA1 LEU 82 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 3iydA1 LEU 82 HD23 -0.01 0.10 -0.17 -0.04 0.89 0.76 3iydA1 LEU 83 H 0.00 0.30 -0.10 -0.55 8.37 8.02 3iydA1 LEU 83 HA 0.01 0.05 0.50 -0.75 4.35 4.16 3iydA1 LEU 83 HB2 0.01 0.12 0.17 -0.04 1.64 1.90 3iydA1 LEU 83 HB3 0.01 -0.00 0.03 -0.04 1.64 1.64 3iydA1 LEU 83 HG 0.01 -0.01 0.04 -0.04 1.64 1.65 3iydA1 LEU 83 HD13 0.00 0.03 -0.13 -0.04 0.93 0.79 3iydA1 LEU 83 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 3iydA1 ASN 84 H 0.02 0.25 -0.42 -0.55 8.53 7.83 3iydA1 ASN 84 HA 0.05 0.06 0.52 -0.75 4.76 4.63 3iydA1 ASN 84 HB2 0.02 0.18 0.12 -0.04 2.88 3.15 3iydA1 ASN 84 HB3 -0.03 0.19 0.15 -0.04 2.79 3.06 3iydA1 ASN 84 HD21 -0.00 -0.19 -0.15 -0.04 7.03 6.65 3iydA1 ASN 84 HD22 -0.08 0.11 -0.29 -0.04 7.74 7.43 3iydA1 LEU 85 H 0.04 0.26 -0.35 -0.55 8.37 7.77 3iydA1 LEU 85 HA 0.04 0.04 0.38 -0.75 4.35 4.06 3iydA1 LEU 85 HB2 -0.00 0.23 0.05 -0.04 1.64 1.88 3iydA1 LEU 85 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.54 3iydA1 LEU 85 HG 0.01 -0.03 -0.02 -0.04 1.64 1.56 3iydA1 LEU 85 HD13 0.02 -0.05 0.05 -0.04 0.93 0.92 3iydA1 LEU 85 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 3iydA1 LYS 86 H 0.01 0.22 -0.65 -0.55 8.42 7.45 3iydA1 LYS 86 HA -0.06 0.07 0.34 -0.75 4.32 3.91 3iydA1 LYS 86 HB2 0.01 0.20 0.06 -0.04 1.87 2.10 3iydA1 LYS 86 HB3 -0.02 -0.05 -0.03 -0.04 1.79 1.65 3iydA1 LYS 86 HG2 -0.02 -0.05 -0.05 -0.04 1.46 1.30 3iydA1 LYS 86 HG3 -0.00 0.06 0.07 -0.04 1.46 1.55 3iydA1 LYS 86 HD2 0.01 -0.10 0.05 -0.04 1.69 1.60 3iydA1 LYS 86 HD3 0.01 0.07 0.10 -0.04 1.68 1.81 3iydA1 LYS 86 HE2 0.02 0.07 -0.02 -0.04 2.99 3.02 3iydA1 LYS 86 HE3 0.01 -0.08 0.01 -0.04 2.99 2.89 3iydA1 GLY 87 H 0.06 0.31 -0.33 -0.55 8.43 7.92 3iydA1 GLY 87 HA2 -0.01 0.10 0.55 -0.51 4.01 4.14 3iydA1 GLY 87 HA3 0.10 -0.03 0.26 -0.51 4.01 3.83 3iydA1 LEU 88 H -0.13 0.14 -0.43 -0.55 8.37 7.41 3iydA1 LEU 88 HA -0.66 -0.04 0.43 -0.75 4.35 3.32 3iydA1 LEU 88 HB2 -0.37 -0.01 0.04 -0.04 1.64 1.26 3iydA1 LEU 88 HB3 -0.17 0.15 0.15 -0.04 1.64 1.74 3iydA1 LEU 88 HG -0.13 -0.05 -0.10 -0.04 1.64 1.32 3iydA1 LEU 88 HD13 -0.10 -0.01 -0.40 -0.04 0.93 0.38 3iydA1 LEU 88 HD23 -0.34 -0.01 -0.07 -0.04 0.89 0.43 3iydA1 ALA 89 H -0.18 0.13 0.24 -0.55 8.40 8.04 3iydA1 ALA 89 HA -0.09 0.19 0.89 -0.75 4.34 4.58 3iydA1 ALA 89 HB3 -0.06 0.01 -0.01 -0.04 1.41 1.32 3iydA1 VAL 90 H -0.05 0.30 0.01 -0.55 8.24 7.96 3iydA1 VAL 90 HA -0.03 0.14 0.89 -0.75 4.13 4.38 3iydA1 VAL 90 HB -0.03 -0.02 -0.10 -0.04 2.12 1.92 3iydA1 VAL 90 HG13 -0.01 0.01 -0.37 -0.04 0.97 0.56 3iydA1 VAL 90 HG23 -0.05 -0.02 -0.33 -0.04 0.95 0.51 3iydA1 ARG 91 H -0.01 0.38 0.16 -0.55 8.46 8.44 3iydA1 ARG 91 HA 0.00 0.07 0.75 -0.75 4.34 4.41 3iydA1 ARG 91 HB2 0.00 0.07 0.04 -0.04 1.90 1.97 3iydA1 ARG 91 HB3 -0.00 -0.05 0.11 -0.04 1.80 1.82 3iydA1 ARG 91 HG2 -0.00 0.14 0.19 -0.04 1.67 1.96 3iydA1 ARG 91 HG3 -0.00 -0.09 0.08 -0.04 1.67 1.62 3iydA1 ARG 91 HD2 -0.00 0.14 0.13 -0.04 3.22 3.45 3iydA1 ARG 91 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15 3iydA1 VAL 92 H 0.01 0.17 0.16 -0.55 8.24 8.03 3iydA1 VAL 92 HA 0.00 0.24 0.90 -0.75 4.13 4.52 3iydA1 VAL 92 HB 0.00 0.09 0.04 -0.04 2.12 2.21 3iydA1 VAL 92 HG13 0.00 -0.05 -0.08 -0.04 0.97 0.80 3iydA1 VAL 92 HG23 0.01 0.04 -0.16 -0.04 0.95 0.80 3iydA1 GLN 93 H 0.00 0.35 0.23 -0.55 8.47 8.50 3iydA1 GLN 93 HA 0.00 0.09 0.42 -0.75 4.36 4.11 3iydA1 GLN 93 HB2 0.00 0.10 0.17 -0.04 2.15 2.37 3iydA1 GLN 93 HB3 0.00 -0.16 0.20 -0.04 2.02 2.02 3iydA1 GLN 93 HG2 -0.00 0.02 -0.23 -0.04 2.40 2.15 3iydA1 GLN 93 HG3 0.00 0.02 0.01 -0.04 2.39 2.37 3iydA1 GLN 93 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 3iydA1 GLN 93 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 3iydA1 GLY 94 H -0.00 0.01 -0.03 -0.55 8.43 7.86 3iydA1 GLY 94 HA2 -0.00 0.21 0.49 -0.51 4.01 4.19 3iydA1 GLY 94 HA3 -0.00 0.01 0.33 -0.51 4.01 3.84 3iydA1 LYS 95 H -0.00 0.20 -0.02 -0.55 8.42 8.05 3iydA1 LYS 95 HA -0.00 0.22 0.87 -0.75 4.32 4.65 3iydA1 LYS 95 HB2 -0.00 -0.01 -0.07 -0.04 1.87 1.75 3iydA1 LYS 95 HB3 -0.00 -0.06 -0.03 -0.04 1.79 1.65 3iydA1 LYS 95 HG2 -0.00 -0.05 -0.47 -0.04 1.46 0.90 3iydA1 LYS 95 HG3 -0.00 -0.02 -0.09 -0.04 1.46 1.30 3iydA1 LYS 95 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 3iydA1 LYS 95 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 3iydA1 LYS 95 HE2 -0.00 -0.04 0.23 -0.04 2.99 3.13 3iydA1 LYS 95 HE3 -0.00 0.14 0.06 -0.04 2.99 3.14 3iydA1 ASP 96 H -0.01 0.05 0.15 -0.55 8.40 8.04 3iydA1 ASP 96 HA -0.01 0.27 0.87 -0.75 4.63 5.01 3iydA1 ASP 96 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.68 3iydA1 ASP 96 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.70 3iydA1 GLU 97 H -0.00 -0.03 0.05 -0.55 8.60 8.07 3iydA1 GLU 97 HA 0.01 0.28 0.89 -0.75 4.29 4.71 3iydA1 GLU 97 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.17 3iydA1 GLU 97 HB3 0.00 0.02 0.01 -0.04 1.99 1.98 3iydA1 GLU 97 HG2 -0.00 -0.10 -0.38 -0.04 2.34 1.82 3iydA1 GLU 97 HG3 0.00 0.01 -0.06 -0.04 2.34 2.25 3iydA1 VAL 98 H 0.01 0.45 0.04 -0.55 8.24 8.18 3iydA1 VAL 98 HA -0.00 0.16 0.96 -0.75 4.13 4.49 3iydA1 VAL 98 HB -0.00 0.04 0.03 -0.04 2.12 2.15 3iydA1 VAL 98 HG13 -0.01 0.00 -0.23 -0.04 0.97 0.69 3iydA1 VAL 98 HG23 -0.00 -0.01 -0.26 -0.04 0.95 0.64 3iydA1 ILE 99 H -0.01 0.17 0.07 -0.55 8.25 7.94 3iydA1 ILE 99 HA -0.00 0.16 0.74 -0.75 4.18 4.32 3iydA1 ILE 99 HB -0.01 -0.04 0.10 -0.04 1.89 1.90 3iydA1 ILE 99 HG12 -0.00 0.02 -0.07 -0.04 1.49 1.40 3iydA1 ILE 99 HG13 0.00 0.06 -0.13 -0.04 1.21 1.10 3iydA1 ILE 99 HG23 -0.01 0.01 -0.28 -0.04 0.93 0.61 3iydA1 ILE 99 HD13 -0.00 -0.04 -0.20 -0.04 0.88 0.60 3iydA1 LEU 100 H -0.01 0.57 0.14 -0.55 8.37 8.52 3iydA1 LEU 100 HA -0.02 0.10 0.91 -0.75 4.35 4.58 3iydA1 LEU 100 HB2 -0.01 0.27 0.14 -0.04 1.64 2.00 3iydA1 LEU 100 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.54 3iydA1 LEU 100 HG -0.01 0.01 -0.10 -0.04 1.64 1.50 3iydA1 LEU 100 HD13 -0.02 0.02 -0.14 -0.04 0.93 0.76 3iydA1 LEU 100 HD23 -0.01 -0.05 -0.29 -0.04 0.89 0.50 3iydA1 THR 101 H -0.02 0.15 0.19 -0.55 8.28 8.05 3iydA1 THR 101 HA -0.01 0.28 1.14 -0.75 4.39 5.05 3iydA1 THR 101 HB -0.01 0.01 -0.05 -0.04 4.32 4.23 3iydA1 THR 101 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.21 3iydA1 LEU 102 H -0.00 0.49 0.39 -0.55 8.37 8.69 3iydA1 LEU 102 HA 0.00 0.18 1.02 -0.75 4.35 4.80 3iydA1 LEU 102 HB2 -0.00 0.01 -0.04 -0.04 1.64 1.58 3iydA1 LEU 102 HB3 -0.00 -0.28 0.19 -0.04 1.64 1.51 3iydA1 LEU 102 HG 0.00 -0.01 -0.11 -0.04 1.64 1.48 3iydA1 LEU 102 HD13 -0.00 -0.00 -0.35 -0.04 0.93 0.54 3iydA1 LEU 102 HD23 0.00 -0.04 -0.14 -0.04 0.89 0.68 3iydA1 ASN 103 H 0.00 0.37 0.18 -0.55 8.53 8.53 3iydA1 ASN 103 HA 0.00 0.22 0.77 -0.75 4.76 5.00 3iydA1 ASN 103 HB2 0.00 -0.00 0.03 -0.04 2.88 2.87 3iydA1 ASN 103 HB3 0.00 0.05 -0.10 -0.04 2.79 2.70 3iydA1 ASN 103 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 3iydA1 ASN 103 HD22 0.00 -0.01 -0.07 -0.04 7.74 7.62 3iydA1 LYS 104 H 0.00 0.37 0.32 -0.55 8.42 8.56 3iydA1 LYS 104 HA 0.00 0.07 0.47 -0.75 4.32 4.11 3iydA1 LYS 104 HB2 0.00 0.01 0.16 -0.04 1.87 2.00 3iydA1 LYS 104 HB3 0.00 0.19 0.04 -0.04 1.79 1.99 3iydA1 LYS 104 HG2 -0.00 -0.07 -0.21 -0.04 1.46 1.13 3iydA1 LYS 104 HG3 -0.00 0.02 -0.24 -0.04 1.46 1.20 3iydA1 LYS 104 HD2 -0.00 -0.01 -0.08 -0.04 1.69 1.55 3iydA1 LYS 104 HD3 -0.01 -0.07 -0.09 -0.04 1.68 1.46 3iydA1 LYS 104 HE2 -0.00 0.10 -0.21 -0.04 2.99 2.84 3iydA1 LYS 104 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 3iydA1 SER 105 H 0.00 0.29 0.23 -0.55 8.46 8.44 3iydA1 SER 105 HA 0.00 0.19 0.73 -0.75 4.49 4.66 3iydA1 SER 105 HB2 0.00 0.01 -0.16 -0.04 3.95 3.76 3iydA1 SER 105 HB3 0.00 -0.05 -0.02 -0.04 3.93 3.82 3iydA1 GLY 106 H 0.00 0.27 0.14 -0.55 8.43 8.30 3iydA1 GLY 106 HA2 0.00 0.06 0.49 -0.51 4.01 4.06 3iydA1 GLY 106 HA3 0.00 0.12 0.82 -0.51 4.01 4.44 3iydA1 ILE 107 H 0.01 0.01 0.17 -0.55 8.25 7.88 3iydA1 ILE 107 HA 0.01 0.25 0.54 -0.75 4.18 4.22 3iydA1 ILE 107 HB 0.01 -0.02 0.11 -0.04 1.89 1.95 3iydA1 ILE 107 HG12 0.01 -0.06 0.12 -0.04 1.49 1.51 3iydA1 ILE 107 HG13 0.01 0.04 -0.18 -0.04 1.21 1.03 3iydA1 ILE 107 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.78 3iydA1 ILE 107 HD13 0.01 -0.01 0.01 -0.04 0.88 0.84 3iydA1 GLY 108 H 0.03 0.13 0.11 -0.55 8.43 8.16 3iydA1 GLY 108 HA2 0.03 -0.02 0.38 -0.51 4.01 3.89 3iydA1 GLY 108 HA3 0.01 0.23 0.82 -0.51 4.01 4.57 3iydA1 PRO 109 HA -0.13 0.01 0.49 -0.51 4.44 4.31 3iydA1 PRO 109 HB2 -0.07 0.05 -0.12 -0.04 2.28 2.10 3iydA1 PRO 109 HB3 0.07 -0.02 0.03 -0.04 2.02 2.06 3iydA1 PRO 109 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 3iydA1 PRO 109 HG3 0.06 0.04 0.05 -0.04 2.03 2.14 3iydA1 PRO 109 HD2 0.04 0.12 0.22 -0.04 3.68 4.01 3iydA1 PRO 109 HD3 0.11 0.08 0.15 -0.04 3.65 3.95 3iydA1 VAL 110 H -0.15 0.59 0.36 -0.55 8.24 8.49 3iydA1 VAL 110 HA -0.04 0.10 0.49 -0.75 4.13 3.93 3iydA1 VAL 110 HB -0.08 -0.33 0.30 -0.04 2.12 1.97 3iydA1 VAL 110 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.80 3iydA1 VAL 110 HG23 -0.04 0.05 0.01 -0.04 0.95 0.93 3iydA1 THR 111 H -0.02 0.17 0.26 -0.55 8.28 8.14 3iydA1 THR 111 HA -0.02 0.33 0.51 -0.75 4.39 4.46 3iydA1 THR 111 HB 0.01 0.18 0.24 -0.04 4.32 4.71 3iydA1 THR 111 HG23 -0.01 0.06 -0.02 -0.04 1.22 1.20 3iydA1 ALA 112 H 0.05 0.35 0.26 -0.55 8.40 8.52 3iydA1 ALA 112 HA 0.04 0.08 0.51 -0.75 4.34 4.22 3iydA1 ALA 112 HB3 0.06 -0.02 0.11 -0.04 1.41 1.52 3iydA1 ALA 113 H 0.02 0.18 -0.17 -0.55 8.40 7.88 3iydA1 ALA 113 HA 0.02 0.17 0.63 -0.75 4.34 4.40 3iydA1 ALA 113 HB3 0.01 -0.01 0.07 -0.04 1.41 1.43 3iydA1 ASP 114 H 0.02 0.25 -0.45 -0.55 8.40 7.67 3iydA1 ASP 114 HA 0.02 0.13 0.60 -0.75 4.63 4.63 3iydA1 ASP 114 HB2 0.01 0.13 0.02 -0.04 2.71 2.82 3iydA1 ASP 114 HB3 0.01 0.01 0.10 -0.04 2.70 2.78 3iydA1 ILE 115 H 0.02 0.13 -0.46 -0.55 8.25 7.39 3iydA1 ILE 115 HA 0.01 0.02 0.64 -0.75 4.18 4.10 3iydA1 ILE 115 HB 0.01 -0.06 0.02 -0.04 1.89 1.82 3iydA1 ILE 115 HG12 -0.00 -0.05 0.05 -0.04 1.49 1.45 3iydA1 ILE 115 HG13 0.00 -0.07 -0.18 -0.04 1.21 0.93 3iydA1 ILE 115 HG23 0.01 0.13 -0.13 -0.04 0.93 0.91 3iydA1 ILE 115 HD13 -0.00 -0.02 -0.15 -0.04 0.88 0.67 3iydA1 THR 116 H -0.00 0.36 0.27 -0.55 8.28 8.36 3iydA1 THR 116 HA -0.01 0.04 0.39 -0.75 4.39 4.07 3iydA1 THR 116 HB -0.05 0.07 0.20 -0.04 4.32 4.50 3iydA1 THR 116 HG23 -0.03 0.00 0.10 -0.04 1.22 1.25 3iydA1 HIS 117 H -0.31 0.11 0.14 -0.55 8.41 7.81 3iydA1 HIS 117 HA -0.00 0.20 0.85 -0.75 4.63 4.92 3iydA1 HIS 117 HB2 -0.00 0.01 0.04 -0.04 3.26 3.27 3iydA1 HIS 117 HB3 -0.00 0.10 0.07 -0.04 3.20 3.32 3iydA1 HIS 117 HD2 -0.00 0.09 0.08 -0.04 6.97 7.09 3iydA1 HIS 117 HE1 -0.00 -0.03 0.05 -0.04 7.75 7.73 3iydA1 ASP 118 H 0.01 0.29 0.10 -0.55 8.40 8.26 3iydA1 ASP 118 HA -0.04 0.13 0.83 -0.75 4.63 4.81 3iydA1 ASP 118 HB2 -0.03 0.07 -0.04 -0.04 2.71 2.66 3iydA1 ASP 118 HB3 -0.01 0.01 0.05 -0.04 2.70 2.71 3iydA1 GLY 119 H 0.01 0.15 0.17 -0.55 8.43 8.21 3iydA1 GLY 119 HA2 0.03 0.15 0.38 -0.51 4.01 4.05 3iydA1 GLY 119 HA3 0.02 0.02 0.33 -0.51 4.01 3.87 3iydA1 ASP 120 H 0.00 0.03 -0.11 -0.55 8.40 7.77 3iydA1 ASP 120 HA 0.00 0.14 0.50 -0.75 4.63 4.52 3iydA1 ASP 120 HB2 -0.00 0.01 -0.01 -0.04 2.71 2.67 3iydA1 ASP 120 HB3 0.00 -0.11 0.11 -0.04 2.70 2.66 3iydA1 VAL 121 H 0.01 0.18 -0.71 -0.55 8.24 7.16 3iydA1 VAL 121 HA 0.00 0.18 0.83 -0.75 4.13 4.38 3iydA1 VAL 121 HB 0.00 -0.04 0.10 -0.04 2.12 2.14 3iydA1 VAL 121 HG13 -0.00 0.00 -0.27 -0.04 0.97 0.67 3iydA1 VAL 121 HG23 -0.00 -0.03 -0.19 -0.04 0.95 0.69 3iydA1 GLU 122 H 0.00 0.47 0.13 -0.55 8.60 8.65 3iydA1 GLU 122 HA 0.01 0.16 0.94 -0.75 4.29 4.65 3iydA1 GLU 122 HB2 0.00 0.01 -0.07 -0.04 2.09 1.99 3iydA1 GLU 122 HB3 0.00 0.03 0.16 -0.04 1.99 2.14 3iydA1 GLU 122 HG2 0.00 0.05 -0.29 -0.04 2.34 2.06 3iydA1 GLU 122 HG3 0.00 0.00 -0.02 -0.04 2.34 2.29 3iydA1 ILE 123 H 0.01 0.19 0.05 -0.55 8.25 7.95 3iydA1 ILE 123 HA -0.01 0.03 0.45 -0.75 4.18 3.90 3iydA1 ILE 123 HB 0.01 -0.00 0.03 -0.04 1.89 1.88 3iydA1 ILE 123 HG12 -0.00 -0.01 -0.09 -0.04 1.49 1.35 3iydA1 ILE 123 HG13 0.01 0.01 -0.02 -0.04 1.21 1.17 3iydA1 ILE 123 HG23 -0.00 -0.02 -0.35 -0.04 0.93 0.51 3iydA1 ILE 123 HD13 0.02 0.04 -0.05 -0.04 0.88 0.85 3iydA1 VAL 124 H -0.02 0.26 0.26 -0.55 8.24 8.19 3iydA1 VAL 124 HA -0.00 0.13 0.55 -0.75 4.13 4.05 3iydA1 VAL 124 HB -0.03 -0.01 0.22 -0.04 2.12 2.27 3iydA1 VAL 124 HG13 -0.00 0.02 -0.05 -0.04 0.97 0.90 3iydA1 VAL 124 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.81 3iydA1 LYS 125 H -0.01 0.15 0.04 -0.55 8.42 8.04 3iydA1 LYS 125 HA 0.02 0.26 0.94 -0.75 4.32 4.79 3iydA1 LYS 125 HB2 0.05 -0.09 0.00 -0.04 1.87 1.80 3iydA1 LYS 125 HB3 0.03 0.11 -0.02 -0.04 1.79 1.86 3iydA1 LYS 125 HG2 -0.01 0.03 0.13 -0.04 1.46 1.57 3iydA1 LYS 125 HG3 0.04 -0.08 0.17 -0.04 1.46 1.55 3iydA1 LYS 125 HD2 0.11 -0.06 -0.02 -0.04 1.69 1.69 3iydA1 LYS 125 HD3 0.04 0.06 0.02 -0.04 1.68 1.76 3iydA1 LYS 125 HE2 -0.03 0.06 0.12 -0.04 2.99 3.10 3iydA1 LYS 125 HE3 0.06 -0.09 -0.03 -0.04 2.99 2.89 3iydA1 PRO 126 HA 0.03 0.06 0.27 -0.51 4.44 4.28 3iydA1 PRO 126 HB2 0.01 0.02 -0.05 -0.04 2.28 2.23 3iydA1 PRO 126 HB3 0.01 0.04 0.03 -0.04 2.02 2.06 3iydA1 PRO 126 HG2 0.01 0.06 0.01 -0.04 2.03 2.07 3iydA1 PRO 126 HG3 0.01 0.10 -0.08 -0.04 2.03 2.02 3iydA1 PRO 126 HD2 0.02 0.08 0.14 -0.04 3.68 3.87 3iydA1 PRO 126 HD3 0.01 0.43 -0.35 -0.04 3.65 3.70 3iydA1 GLN 127 H 0.03 0.14 -0.41 -0.55 8.47 7.69 3iydA1 GLN 127 HA 0.02 0.12 0.54 -0.75 4.36 4.28 3iydA1 GLN 127 HB2 0.01 0.01 0.13 -0.04 2.15 2.27 3iydA1 GLN 127 HB3 0.01 0.00 0.03 -0.04 2.02 2.03 3iydA1 GLN 127 HG2 0.03 0.04 -0.21 -0.04 2.40 2.22 3iydA1 GLN 127 HG3 0.02 0.01 -0.01 -0.04 2.39 2.36 3iydA1 GLN 127 HE21 0.02 0.09 0.04 -0.04 6.97 7.08 3iydA1 GLN 127 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 3iydA1 HIS 128 H 0.11 0.21 -0.65 -0.55 8.41 7.54 3iydA1 HIS 128 HA -0.01 0.07 0.57 -0.75 4.63 4.50 3iydA1 HIS 128 HB2 -0.01 0.07 0.09 -0.04 3.26 3.37 3iydA1 HIS 128 HB3 -0.02 -0.06 0.09 -0.04 3.20 3.17 3iydA1 HIS 128 HD2 -0.01 -0.01 -0.08 -0.04 6.97 6.82 3iydA1 HIS 128 HE1 -0.03 -0.06 -0.35 -0.04 7.75 7.27 3iydA1 VAL 129 H -0.44 0.14 0.12 -0.55 8.24 7.51 3iydA1 VAL 129 HA -0.17 0.24 0.57 -0.75 4.13 4.01 3iydA1 VAL 129 HB -0.20 -0.01 0.04 -0.04 2.12 1.91 3iydA1 VAL 129 HG13 -0.40 -0.02 -0.31 -0.04 0.97 0.20 3iydA1 VAL 129 HG23 -0.07 0.03 -0.11 -0.04 0.95 0.75 3iydA1 ILE 130 H -0.14 0.53 0.22 -0.55 8.25 8.31 3iydA1 ILE 130 HA -0.03 0.15 0.77 -0.75 4.18 4.31 3iydA1 ILE 130 HB -0.03 0.05 0.09 -0.04 1.89 1.95 3iydA1 ILE 130 HG12 0.06 -0.05 -0.14 -0.04 1.49 1.31 3iydA1 ILE 130 HG13 0.17 -0.01 -0.23 -0.04 1.21 1.10 3iydA1 ILE 130 HG23 -0.00 -0.02 -0.20 -0.04 0.93 0.67 3iydA1 ILE 130 HD13 0.13 -0.01 -0.39 -0.04 0.88 0.57 3iydA1 CYS 131 H -0.17 0.20 0.22 -0.55 8.50 8.20 3iydA1 CYS 131 HA -0.11 0.08 0.56 -0.75 4.58 4.37 3iydA1 CYS 131 HB2 -0.04 0.17 -0.22 -0.04 2.97 2.85 3iydA1 CYS 131 HB3 -0.05 -0.01 -0.12 -0.04 2.97 2.75 3iydA1 HIS 132 H 0.06 0.13 0.11 -0.55 8.41 8.17 3iydA1 HIS 132 HA -0.01 0.15 0.87 -0.75 4.63 4.88 3iydA1 HIS 132 HB2 -0.02 -0.09 0.10 -0.04 3.26 3.21 3iydA1 HIS 132 HB3 -0.01 0.07 -0.08 -0.04 3.20 3.13 3iydA1 HIS 132 HD2 -0.03 -0.04 -0.06 -0.04 6.97 6.80 3iydA1 HIS 132 HE1 -0.03 0.05 -0.08 -0.04 7.75 7.64 3iydA1 LEU 133 H 0.04 0.26 0.00 -0.55 8.37 8.14 3iydA1 LEU 133 HA 0.03 0.23 0.90 -0.75 4.35 4.75 3iydA1 LEU 133 HB2 0.01 0.05 0.15 -0.04 1.64 1.82 3iydA1 LEU 133 HB3 0.01 0.13 -0.04 -0.04 1.64 1.70 3iydA1 LEU 133 HG -0.01 -0.11 -0.18 -0.04 1.64 1.31 3iydA1 LEU 133 HD13 -0.00 0.08 -0.11 -0.04 0.93 0.86 3iydA1 LEU 133 HD23 0.00 -0.01 -0.26 -0.04 0.89 0.58 3iydA1 THR 134 H 0.02 0.28 0.07 -0.55 8.28 8.10 3iydA1 THR 134 HA 0.01 0.11 0.55 -0.75 4.39 4.31 3iydA1 THR 134 HB 0.00 0.01 -0.05 -0.04 4.32 4.24 3iydA1 THR 134 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09 3iydA1 ASP 135 H 0.01 0.14 0.06 -0.55 8.40 8.06 3iydA1 ASP 135 HA 0.00 0.11 0.64 -0.75 4.63 4.62 3iydA1 ASP 135 HB2 0.00 0.01 0.10 -0.04 2.71 2.78 3iydA1 ASP 135 HB3 0.00 0.05 0.15 -0.04 2.70 2.86 3iydA1 GLU 136 H 0.00 0.18 0.18 -0.55 8.60 8.41 3iydA1 GLU 136 HA 0.00 0.09 0.33 -0.75 4.29 3.96 3iydA1 GLU 136 HB2 0.00 0.03 0.12 -0.04 2.09 2.20 3iydA1 GLU 136 HB3 0.00 0.04 0.14 -0.04 1.99 2.14 3iydA1 GLU 136 HG2 0.00 -0.07 0.13 -0.04 2.34 2.36 3iydA1 GLU 136 HG3 0.00 0.04 -0.13 -0.04 2.34 2.21 3iydA1 ASN 137 H 0.00 -0.02 -0.27 -0.55 8.53 7.70 3iydA1 ASN 137 HA 0.00 0.20 0.66 -0.75 4.76 4.87 3iydA1 ASN 137 HB2 0.00 -0.04 -0.00 -0.04 2.88 2.80 3iydA1 ASN 137 HB3 0.00 0.04 0.11 -0.04 2.79 2.90 3iydA1 ASN 137 HD21 0.00 0.02 -0.01 -0.04 7.03 6.99 3iydA1 ASN 137 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 3iydA1 ALA 138 H 0.00 0.30 -0.52 -0.55 8.40 7.64 3iydA1 ALA 138 HA 0.00 0.07 0.70 -0.75 4.34 4.36 3iydA1 ALA 138 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 3iydA1 SER 139 H 0.00 0.13 0.20 -0.55 8.46 8.24 3iydA1 SER 139 HA 0.00 0.25 0.98 -0.75 4.49 4.96 3iydA1 SER 139 HB2 0.00 -0.01 0.02 -0.04 3.95 3.92 3iydA1 SER 139 HB3 0.00 -0.04 0.08 -0.04 3.93 3.93 3iydA1 ILE 140 H -0.00 0.40 0.23 -0.55 8.25 8.33 3iydA1 ILE 140 HA -0.00 0.15 0.84 -0.75 4.18 4.42 3iydA1 ILE 140 HB -0.00 0.07 -0.25 -0.04 1.89 1.66 3iydA1 ILE 140 HG12 -0.01 -0.03 -0.17 -0.04 1.49 1.24 3iydA1 ILE 140 HG13 -0.01 -0.04 -0.32 -0.04 1.21 0.80 3iydA1 ILE 140 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.78 3iydA1 ILE 140 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.80 3iydA1 SER 141 H -0.00 0.21 0.16 -0.55 8.46 8.29 3iydA1 SER 141 HA -0.00 0.21 0.69 -0.75 4.49 4.63 3iydA1 SER 141 HB2 0.00 -0.09 0.09 -0.04 3.95 3.91 3iydA1 SER 141 HB3 -0.00 0.08 0.13 -0.04 3.93 4.10 3iydA1 MET 142 H -0.00 0.28 0.30 -0.55 8.47 8.51 3iydA1 MET 142 HA -0.00 0.02 0.95 -0.75 4.52 4.73 3iydA1 MET 142 HB2 -0.00 0.05 0.03 -0.04 2.15 2.18 3iydA1 MET 142 HB3 -0.00 -0.06 0.12 -0.04 2.03 2.04 3iydA1 MET 142 HG2 -0.00 0.10 -0.09 -0.04 2.63 2.59 3iydA1 MET 142 HG3 -0.00 0.04 -0.09 -0.04 2.56 2.47 3iydA1 MET 142 HE3 -0.00 0.02 -0.12 -0.04 2.10 1.96 3iydA1 ARG 143 H -0.00 -0.12 0.19 -0.55 8.46 7.98 3iydA1 ARG 143 HA -0.00 0.38 1.05 -0.75 4.34 5.01 3iydA1 ARG 143 HB2 0.00 -0.07 0.18 -0.04 1.90 1.97 3iydA1 ARG 143 HB3 -0.00 0.06 0.14 -0.04 1.80 1.96 3iydA1 ARG 143 HG2 -0.00 0.05 -0.04 -0.04 1.67 1.63 3iydA1 ARG 143 HG3 -0.00 0.06 -0.05 -0.04 1.67 1.63 3iydA1 ARG 143 HD2 -0.00 -0.16 -0.65 -0.04 3.22 2.37 3iydA1 ARG 143 HD3 0.00 -0.01 -0.12 -0.04 3.22 3.05 3iydA1 ILE 144 H -0.01 0.13 -0.18 -0.55 8.25 7.64 3iydA1 ILE 144 HA -0.01 0.12 0.52 -0.75 4.18 4.06 3iydA1 ILE 144 HB -0.01 -0.01 0.06 -0.04 1.89 1.89 3iydA1 ILE 144 HG12 -0.01 0.03 -0.03 -0.04 1.49 1.44 3iydA1 ILE 144 HG13 -0.01 -0.14 -0.05 -0.04 1.21 0.97 3iydA1 ILE 144 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.69 3iydA1 ILE 144 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.77 3iydA1 LYS 145 H -0.00 0.46 0.44 -0.55 8.42 8.76 3iydA1 LYS 145 HA -0.00 0.24 1.14 -0.75 4.32 4.95 3iydA1 LYS 145 HB2 0.01 -0.01 -0.05 -0.04 1.87 1.78 3iydA1 LYS 145 HB3 0.00 -0.04 -0.01 -0.04 1.79 1.70 3iydA1 LYS 145 HG2 0.00 0.26 0.23 -0.04 1.46 1.91 3iydA1 LYS 145 HG3 0.01 -0.17 0.12 -0.04 1.46 1.38 3iydA1 LYS 145 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 3iydA1 LYS 145 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 3iydA1 LYS 145 HE2 0.00 -0.04 -0.08 -0.04 2.99 2.83 3iydA1 LYS 145 HE3 0.00 0.09 -0.04 -0.04 2.99 3.00 3iydA1 VAL 146 H 0.01 0.34 0.24 -0.55 8.24 8.27 3iydA1 VAL 146 HA 0.02 0.19 1.01 -0.75 4.13 4.60 3iydA1 VAL 146 HB 0.01 -0.06 0.05 -0.04 2.12 2.07 3iydA1 VAL 146 HG13 0.03 0.10 -0.11 -0.04 0.97 0.95 3iydA1 VAL 146 HG23 -0.02 -0.01 -0.25 -0.04 0.95 0.63 3iydA1 GLN 147 H 0.12 0.28 0.28 -0.55 8.47 8.60 3iydA1 GLN 147 HA 0.03 0.56 1.01 -0.75 4.36 5.21 3iydA1 GLN 147 HB2 0.16 -0.04 0.11 -0.04 2.15 2.35 3iydA1 GLN 147 HB3 0.02 -0.21 0.21 -0.04 2.02 2.00 3iydA1 GLN 147 HG2 0.04 -0.02 0.01 -0.04 2.40 2.38 3iydA1 GLN 147 HG3 0.03 0.18 0.04 -0.04 2.39 2.59 3iydA1 GLN 147 HE21 0.04 0.05 0.13 -0.04 6.97 7.16 3iydA1 GLN 147 HE22 0.11 0.06 0.12 -0.04 7.69 7.94 3iydA1 ARG 148 H -0.08 0.14 0.06 -0.55 8.46 8.03 3iydA1 ARG 148 HA -0.15 0.14 0.77 -0.75 4.34 4.36 3iydA1 ARG 148 HB2 -0.03 0.07 -0.11 -0.04 1.90 1.80 3iydA1 ARG 148 HB3 -0.08 -0.09 0.17 -0.04 1.80 1.76 3iydA1 ARG 148 HG2 -0.12 0.05 -0.03 -0.04 1.67 1.53 3iydA1 ARG 148 HG3 -0.05 0.36 0.09 -0.04 1.67 2.03 3iydA1 ARG 148 HD2 -0.04 -0.06 -0.01 -0.04 3.22 3.06 3iydA1 ARG 148 HD3 -0.03 -0.06 0.00 -0.04 3.22 3.09 3iydA1 GLY 149 H -2.36 0.00 -0.03 -0.55 8.43 5.50 3iydA1 GLY 149 HA2 -0.39 0.18 0.62 -0.51 4.01 3.91 3iydA1 GLY 149 HA3 -0.92 -0.09 0.32 -0.51 4.01 2.81 3iydA1 ARG 150 H -0.13 0.13 0.02 -0.55 8.46 7.93 3iydA1 ARG 150 HA -0.05 0.29 0.82 -0.75 4.34 4.65 3iydA1 ARG 150 HB2 -0.00 -0.02 0.06 -0.04 1.90 1.89 3iydA1 ARG 150 HB3 0.01 0.08 0.19 -0.04 1.80 2.04 3iydA1 ARG 150 HG2 -0.07 -0.08 -0.26 -0.04 1.67 1.22 3iydA1 ARG 150 HG3 -0.02 -0.02 -0.04 -0.04 1.67 1.54 3iydA1 ARG 150 HD2 -0.08 0.37 -0.07 -0.04 3.22 3.40 3iydA1 ARG 150 HD3 -0.04 -0.06 -0.09 -0.04 3.22 2.99 3iydA1 GLY 151 H 0.35 -0.13 -0.17 -0.55 8.43 7.93 3iydA1 GLY 151 HA2 0.18 -0.33 0.34 -0.51 4.01 3.69 3iydA1 GLY 151 HA3 0.21 0.33 0.75 -0.51 4.01 4.79 3iydA1 TYR 152 H -0.16 -0.27 -0.04 -0.55 8.29 7.27 3iydA1 TYR 152 HA -0.03 0.22 0.19 -0.75 4.56 4.19 3iydA1 TYR 152 HB2 0.04 0.26 -0.04 -0.04 3.06 3.28 3iydA1 TYR 152 HB3 0.02 -0.05 0.02 -0.04 2.98 2.93 3iydA1 TYR 152 HD2 0.01 0.01 -0.08 -0.04 7.15 7.05 3iydA1 TYR 152 HE2 0.00 0.04 0.02 -0.04 6.85 6.87 3iydA1 VAL 153 H 0.07 0.09 0.07 -0.55 8.24 7.91 3iydA1 VAL 153 HA 0.12 0.26 0.76 -0.75 4.13 4.52 3iydA1 VAL 153 HB 0.09 -0.02 0.03 -0.04 2.12 2.18 3iydA1 VAL 153 HG13 0.08 0.03 -0.14 -0.04 0.97 0.90 3iydA1 VAL 153 HG23 0.28 -0.03 -0.28 -0.04 0.95 0.88 3iydA1 PRO 154 HA 0.05 -0.00 0.44 -0.51 4.44 4.42 3iydA1 PRO 154 HB2 0.04 -0.10 0.05 -0.04 2.28 2.23 3iydA1 PRO 154 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 3iydA1 PRO 154 HG2 0.04 0.09 0.06 -0.04 2.03 2.18 3iydA1 PRO 154 HG3 0.04 0.07 0.06 -0.04 2.03 2.16 3iydA1 PRO 154 HD2 0.07 0.14 0.15 -0.04 3.68 4.00 3iydA1 PRO 154 HD3 0.10 0.26 -0.04 -0.04 3.65 3.92 3iydA1 ALA 155 H 0.03 0.11 0.20 -0.55 8.40 8.19 3iydA1 ALA 155 HA 0.02 0.19 0.49 -0.75 4.34 4.29 3iydA1 ALA 155 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 3iydA1 SER 156 H 0.02 -0.01 -0.09 -0.55 8.46 7.84 3iydA1 SER 156 HA 0.03 0.19 0.35 -0.75 4.49 4.31 3iydA1 SER 156 HB2 0.02 0.06 -0.01 -0.04 3.95 3.97 3iydA1 SER 156 HB3 0.02 -0.02 0.06 -0.04 3.93 3.95 3iydA1 THR 157 H 0.03 -0.01 -0.44 -0.55 8.28 7.31 3iydA1 THR 157 HA 0.02 0.08 0.39 -0.75 4.39 4.13 3iydA1 THR 157 HB 0.03 0.12 -0.01 -0.04 4.32 4.42 3iydA1 THR 157 HG23 0.03 0.00 -0.07 -0.04 1.22 1.13 3iydA1 ARG 158 H 0.03 0.13 -0.35 -0.55 8.46 7.71 3iydA1 ARG 158 HA 0.03 0.04 0.44 -0.75 4.34 4.10 3iydA1 ARG 158 HB2 0.03 0.00 0.20 -0.04 1.90 2.09 3iydA1 ARG 158 HB3 0.03 -0.02 0.02 -0.04 1.80 1.78 3iydA1 ARG 158 HG2 0.04 0.06 -0.03 -0.04 1.67 1.70 3iydA1 ARG 158 HG3 0.03 0.04 -0.03 -0.04 1.67 1.67 3iydA1 ARG 158 HD2 0.03 0.01 -0.06 -0.04 3.22 3.16 3iydA1 ARG 158 HD3 0.04 -0.04 -0.06 -0.04 3.22 3.12 3iydA1 ILE 159 H 0.03 0.28 0.03 -0.55 8.25 8.04 3iydA1 ILE 159 HA 0.04 0.27 0.76 -0.75 4.18 4.49 3iydA1 ILE 159 HB 0.04 -0.03 0.08 -0.04 1.89 1.94 3iydA1 ILE 159 HG12 0.05 0.04 -0.07 -0.04 1.49 1.47 3iydA1 ILE 159 HG13 0.04 0.03 -0.04 -0.04 1.21 1.20 3iydA1 ILE 159 HG23 0.10 -0.01 0.08 -0.04 0.93 1.07 3iydA1 ILE 159 HD13 0.03 0.01 -0.36 -0.04 0.88 0.52 3iydA1 GLU 165 HA -0.01 -0.05 0.20 -0.75 4.29 3.68 3iydA1 GLU 165 HB2 0.00 -0.23 0.22 -0.04 2.09 2.03 3iydA1 GLU 165 HB3 -0.00 -0.00 0.06 -0.04 1.99 2.00 3iydA1 GLU 165 HG2 -0.00 0.03 0.08 -0.04 2.34 2.40 3iydA1 GLU 165 HG3 -0.00 0.01 0.06 -0.04 2.34 2.36 3iydA1 ARG 166 H 0.00 0.13 0.13 -0.55 8.46 8.17 3iydA1 ARG 166 HA 0.00 0.24 0.95 -0.75 4.34 4.78 3iydA1 ARG 166 HB2 0.00 0.04 0.06 -0.04 1.90 1.97 3iydA1 ARG 166 HB3 0.00 -0.04 -0.08 -0.04 1.80 1.64 3iydA1 ARG 166 HG2 0.01 0.02 -0.45 -0.04 1.67 1.21 3iydA1 ARG 166 HG3 0.00 0.00 -0.09 -0.04 1.67 1.55 3iydA1 ARG 166 HD2 0.00 0.00 -0.03 -0.04 3.22 3.16 3iydA1 ARG 166 HD3 0.00 -0.01 0.00 -0.04 3.22 3.17 3iydA1 PRO 167 HA 0.02 -0.02 0.45 -0.51 4.44 4.38 3iydA1 PRO 167 HB2 0.02 0.03 0.19 -0.04 2.28 2.47 3iydA1 PRO 167 HB3 0.02 0.06 0.10 -0.04 2.02 2.17 3iydA1 PRO 167 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 3iydA1 PRO 167 HG3 0.02 0.04 0.09 -0.04 2.03 2.13 3iydA1 PRO 167 HD2 0.01 0.09 0.20 -0.04 3.68 3.93 3iydA1 PRO 167 HD3 0.01 0.20 0.25 -0.04 3.65 4.06 3iydA1 ILE 168 H 0.02 0.00 0.28 -0.55 8.25 8.00 3iydA1 ILE 168 HA 0.01 0.22 0.92 -0.75 4.18 4.58 3iydA1 ILE 168 HB 0.01 -0.10 0.21 -0.04 1.89 1.97 3iydA1 ILE 168 HG12 0.01 0.09 -0.41 -0.04 1.49 1.14 3iydA1 ILE 168 HG13 0.01 -0.03 -0.05 -0.04 1.21 1.10 3iydA1 ILE 168 HG23 0.01 0.01 -0.11 -0.04 0.93 0.79 3iydA1 ILE 168 HD13 0.01 0.05 -0.04 -0.04 0.88 0.85 3iydA1 GLY 169 H 0.02 0.08 0.20 -0.55 8.43 8.18 3iydA1 GLY 169 HA2 0.01 0.13 0.67 -0.51 4.01 4.32 3iydA1 GLY 169 HA3 0.02 0.01 0.31 -0.51 4.01 3.83 3iydA1 ARG 170 H 0.03 -0.17 0.08 -0.55 8.46 7.85 3iydA1 ARG 170 HA 0.07 -0.05 0.34 -0.75 4.34 3.96 3iydA1 ARG 170 HB2 0.03 0.30 -0.14 -0.04 1.90 2.05 3iydA1 ARG 170 HB3 0.05 -0.07 0.31 -0.04 1.80 2.05 3iydA1 ARG 170 HG2 0.05 -0.05 0.11 -0.04 1.67 1.74 3iydA1 ARG 170 HG3 0.03 -0.18 -0.24 -0.04 1.67 1.24 3iydA1 ARG 170 HD2 0.04 0.14 0.24 -0.04 3.22 3.61 3iydA1 ARG 170 HD3 0.03 -0.14 0.06 -0.04 3.22 3.13 3iydA1 LEU 171 H 0.02 0.18 0.17 -0.55 8.37 8.19 3iydA1 LEU 171 HA -0.06 -0.09 0.41 -0.75 4.35 3.85 3iydA1 LEU 171 HB2 -0.10 -0.17 -0.02 -0.04 1.64 1.31 3iydA1 LEU 171 HB3 -0.04 0.09 -0.01 -0.04 1.64 1.64 3iydA1 LEU 171 HG -0.11 -0.10 -0.16 -0.04 1.64 1.23 3iydA1 LEU 171 HD13 -0.04 0.01 -0.35 -0.04 0.93 0.50 3iydA1 LEU 171 HD23 -0.19 -0.08 0.12 -0.04 0.89 0.70 3iydA1 LEU 172 H -0.03 0.05 0.26 -0.55 8.37 8.11 3iydA1 LEU 172 HA -0.01 0.16 1.01 -0.75 4.35 4.76 3iydA1 LEU 172 HB2 0.01 -0.09 0.10 -0.04 1.64 1.62 3iydA1 LEU 172 HB3 0.01 0.15 0.23 -0.04 1.64 1.99 3iydA1 LEU 172 HG 0.02 0.15 -0.10 -0.04 1.64 1.67 3iydA1 LEU 172 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.83 3iydA1 LEU 172 HD23 0.01 0.06 -0.02 -0.04 0.89 0.90 3iydA1 VAL 173 H -0.01 0.57 0.30 -0.55 8.24 8.56 3iydA1 VAL 173 HA -0.01 0.09 0.96 -0.75 4.13 4.41 3iydA1 VAL 173 HB -0.02 -0.11 0.07 -0.04 2.12 2.03 3iydA1 VAL 173 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.68 3iydA1 VAL 173 HG23 -0.03 0.09 -0.21 -0.04 0.95 0.77 3iydA1 ASP 174 H -0.01 0.01 0.13 -0.55 8.40 7.99 3iydA1 ASP 174 HA 0.00 0.24 0.54 -0.75 4.63 4.66 3iydA1 ASP 174 HB2 -0.00 0.03 0.11 -0.04 2.71 2.81 3iydA1 ASP 174 HB3 0.03 -0.10 0.24 -0.04 2.70 2.82 3iydA1 ALA 175 H -0.04 0.11 0.27 -0.55 8.40 8.20 3iydA1 ALA 175 HA -0.27 0.33 0.64 -0.75 4.34 4.29 3iydA1 ALA 175 HB3 -0.43 -0.02 -0.06 -0.04 1.41 0.86 3iydA1 CYS 176 H -0.62 0.21 -0.01 -0.55 8.50 7.53 3iydA1 CYS 176 HA -1.00 -0.06 0.60 -0.75 4.58 3.36 3iydA1 CYS 176 HB2 -0.53 0.09 0.16 -0.04 2.97 2.65 3iydA1 CYS 176 HB3 -0.51 0.07 -0.03 -0.04 2.97 2.45 3iydA1 TYR 177 H -0.44 -0.16 0.04 -0.55 8.29 7.19 3iydA1 TYR 177 HA -0.09 0.12 -0.02 -0.75 4.56 3.81 3iydA1 TYR 177 HB2 -0.05 0.03 -0.16 -0.04 3.06 2.84 3iydA1 TYR 177 HB3 -0.04 0.29 -0.44 -0.04 2.98 2.75 3iydA1 TYR 177 HD2 -0.04 -0.05 -0.09 -0.04 7.15 6.93 3iydA1 TYR 177 HE2 -0.02 0.13 -0.22 -0.04 6.85 6.69 3iydA1 SER 178 H -0.09 -0.22 -0.37 -0.55 8.46 7.23 3iydA1 SER 178 HA 0.05 0.22 0.25 -0.75 4.49 4.25 3iydA1 SER 178 HB2 0.10 0.12 -0.12 -0.04 3.95 4.01 3iydA1 SER 178 HB3 0.14 -0.01 0.00 -0.04 3.93 4.02 3iydA1 PRO 179 HA 0.00 0.02 0.46 -0.51 4.44 4.41 3iydA1 PRO 179 HB2 0.02 -0.17 0.22 -0.04 2.28 2.32 3iydA1 PRO 179 HB3 0.01 -0.20 0.16 -0.04 2.02 1.96 3iydA1 PRO 179 HG2 0.02 -0.02 -0.03 -0.04 2.03 1.96 3iydA1 PRO 179 HG3 0.02 0.01 0.01 -0.04 2.03 2.03 3iydA1 PRO 179 HD2 0.04 0.06 0.02 -0.04 3.68 3.76 3iydA1 PRO 179 HD3 0.04 0.48 -0.08 -0.04 3.65 4.05 3iydA1 VAL 180 H 0.03 0.10 0.06 -0.55 8.24 7.89 3iydA1 VAL 180 HA 0.04 0.23 0.65 -0.75 4.13 4.29 3iydA1 VAL 180 HB 0.03 -0.11 -0.04 -0.04 2.12 1.95 3iydA1 VAL 180 HG13 0.04 0.00 -0.08 -0.04 0.97 0.89 3iydA1 VAL 180 HG23 0.05 -0.09 0.01 -0.04 0.95 0.88 3iydA1 GLU 181 H 0.05 0.16 0.23 -0.55 8.60 8.49 3iydA1 GLU 181 HA 0.08 0.27 0.87 -0.75 4.29 4.75 3iydA1 GLU 181 HB2 0.05 -0.03 0.08 -0.04 2.09 2.15 3iydA1 GLU 181 HB3 0.07 -0.03 0.14 -0.04 1.99 2.13 3iydA1 GLU 181 HG2 0.08 -0.05 0.00 -0.04 2.34 2.33 3iydA1 GLU 181 HG3 0.10 0.11 -0.16 -0.04 2.34 2.35 3iydA1 ARG 182 H 0.05 0.08 0.06 -0.55 8.46 8.10 3iydA1 ARG 182 HA 0.04 0.13 0.61 -0.75 4.34 4.38 3iydA1 ARG 182 HB2 0.03 0.01 0.00 -0.04 1.90 1.91 3iydA1 ARG 182 HB3 0.03 0.14 -0.16 -0.04 1.80 1.78 3iydA1 ARG 182 HG2 0.04 -0.09 0.02 -0.04 1.67 1.60 3iydA1 ARG 182 HG3 0.04 -0.03 -0.07 -0.04 1.67 1.58 3iydA1 ARG 182 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.13 3iydA1 ARG 182 HD3 0.02 0.01 -0.07 -0.04 3.22 3.14 3iydA1 ILE 183 H 0.05 0.27 0.15 -0.55 8.25 8.17 3iydA1 ILE 183 HA 0.06 0.22 1.05 -0.75 4.18 4.76 3iydA1 ILE 183 HB 0.06 0.06 0.11 -0.04 1.89 2.08 3iydA1 ILE 183 HG12 0.05 -0.07 -0.45 -0.04 1.49 0.97 3iydA1 ILE 183 HG13 0.04 -0.01 -0.15 -0.04 1.21 1.04 3iydA1 ILE 183 HG23 0.07 0.00 -0.13 -0.04 0.93 0.83 3iydA1 ILE 183 HD13 0.04 0.05 0.02 -0.04 0.88 0.94 3iydA1 ALA 184 H 0.08 0.38 0.29 -0.55 8.40 8.60 3iydA1 ALA 184 HA 0.10 0.19 0.95 -0.75 4.34 4.82 3iydA1 ALA 184 HB3 0.01 0.00 0.00 -0.04 1.41 1.38 3iydA1 TYR 185 H -0.18 0.24 0.23 -0.55 8.29 8.03 3iydA1 TYR 185 HA 0.01 0.21 0.95 -0.75 4.56 4.97 3iydA1 TYR 185 HB2 -0.01 0.13 0.08 -0.04 3.06 3.22 3iydA1 TYR 185 HB3 0.01 -0.00 -0.14 -0.04 2.98 2.80 3iydA1 TYR 185 HD2 0.00 0.07 -0.14 -0.04 7.15 7.05 3iydA1 TYR 185 HE2 0.07 -0.01 -0.02 -0.04 6.85 6.85 3iydA1 ASN 186 H 0.08 0.54 0.34 -0.55 8.53 8.95 3iydA1 ASN 186 HA -0.07 0.09 1.01 -0.75 4.76 5.04 3iydA1 ASN 186 HB2 0.01 0.15 0.06 -0.04 2.88 3.06 3iydA1 ASN 186 HB3 -0.00 -0.13 0.04 -0.04 2.79 2.66 3iydA1 ASN 186 HD21 -0.00 -0.03 -0.09 -0.04 7.03 6.87 3iydA1 ASN 186 HD22 0.01 0.02 -0.07 -0.04 7.74 7.66 3iydA1 VAL 187 H 0.01 0.00 0.14 -0.55 8.24 7.84 3iydA1 VAL 187 HA -0.02 0.19 0.70 -0.75 4.13 4.25 3iydA1 VAL 187 HB 0.05 -0.21 0.25 -0.04 2.12 2.17 3iydA1 VAL 187 HG13 0.09 0.00 -0.10 -0.04 0.97 0.93 3iydA1 VAL 187 HG23 0.15 0.01 0.04 -0.04 0.95 1.11 3iydA1 GLU 188 H 0.03 -0.01 0.10 -0.55 8.60 8.17 3iydA1 GLU 188 HA 0.02 -0.07 0.42 -0.75 4.29 3.91 3iydA1 GLU 188 HB2 0.01 0.35 -0.03 -0.04 2.09 2.38 3iydA1 GLU 188 HB3 0.01 0.02 -0.06 -0.04 1.99 1.92 3iydA1 GLU 188 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.26 3iydA1 GLU 188 HG3 0.01 -0.14 -0.31 -0.04 2.34 1.86 3iydA1 ALA 189 H 0.02 0.09 0.15 -0.55 8.40 8.11 3iydA1 ALA 189 HA 0.03 0.01 0.81 -0.75 4.34 4.44 3iydA1 ALA 189 HB3 0.03 0.02 0.14 -0.04 1.41 1.55 3iydA1 ALA 190 H 0.02 0.08 0.44 -0.55 8.40 8.40 3iydA1 ALA 190 HA 0.01 0.02 0.31 -0.75 4.34 3.93 3iydA1 ALA 190 HB3 0.02 -0.00 -0.25 -0.04 1.41 1.13 3iydA1 ARG 191 H 0.01 0.11 0.02 -0.55 8.46 8.05 3iydA1 ARG 191 HA 0.01 0.24 0.95 -0.75 4.34 4.79 3iydA1 ARG 191 HB2 0.01 -0.06 0.19 -0.04 1.90 2.01 3iydA1 ARG 191 HB3 0.01 0.03 0.12 -0.04 1.80 1.92 3iydA1 ARG 191 HG2 0.01 0.02 -0.14 -0.04 1.67 1.52 3iydA1 ARG 191 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.59 3iydA1 ARG 191 HD2 0.01 0.25 -0.14 -0.04 3.22 3.31 3iydA1 ARG 191 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.09 3iydA1 VAL 192 H 0.01 0.20 -0.13 -0.55 8.24 7.77 3iydA1 VAL 192 HA 0.01 0.13 0.53 -0.75 4.13 4.04 3iydA1 VAL 192 HB 0.01 -0.19 0.13 -0.04 2.12 2.03 3iydA1 VAL 192 HG13 0.01 0.01 -0.13 -0.04 0.97 0.83 3iydA1 VAL 192 HG23 0.01 0.03 -0.18 -0.04 0.95 0.78 3iydA1 GLU 193 H 0.01 0.06 0.13 -0.55 8.60 8.26 3iydA1 GLU 193 HA 0.01 0.28 0.83 -0.75 4.29 4.64 3iydA1 GLU 193 HB2 0.00 -0.04 0.05 -0.04 2.09 2.06 3iydA1 GLU 193 HB3 0.00 0.03 0.14 -0.04 1.99 2.12 3iydA1 GLU 193 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.29 3iydA1 GLU 193 HG3 0.00 0.10 -0.10 -0.04 2.34 2.30 3iydA1 GLN 194 H 0.01 -0.09 -0.05 -0.55 8.47 7.79 3iydA1 GLN 194 HA 0.00 0.20 0.72 -0.75 4.36 4.53 3iydA1 GLN 194 HB2 0.01 -0.00 0.05 -0.04 2.15 2.16 3iydA1 GLN 194 HB3 0.01 -0.14 0.13 -0.04 2.02 1.97 3iydA1 GLN 194 HG2 0.01 0.01 -0.24 -0.04 2.40 2.13 3iydA1 GLN 194 HG3 0.00 0.04 -0.02 -0.04 2.39 2.37 3iydA1 GLN 194 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 3iydA1 GLN 194 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.62 3iydA1 ARG 195 H 0.01 -0.01 -0.05 -0.55 8.46 7.87 3iydA1 ARG 195 HA 0.01 0.29 0.78 -0.75 4.34 4.67 3iydA1 ARG 195 HB2 0.01 -0.27 0.19 -0.04 1.90 1.79 3iydA1 ARG 195 HB3 0.01 0.11 -0.05 -0.04 1.80 1.83 3iydA1 ARG 195 HG2 0.01 0.07 -0.06 -0.04 1.67 1.66 3iydA1 ARG 195 HG3 0.02 -0.09 -0.06 -0.04 1.67 1.49 3iydA1 ARG 195 HD2 0.03 0.10 -0.28 -0.04 3.22 3.03 3iydA1 ARG 195 HD3 0.02 -0.00 -0.50 -0.04 3.22 2.70 3iydA1 THR 196 H 0.02 0.00 0.13 -0.55 8.28 7.87 3iydA1 THR 196 HA 0.02 0.32 0.98 -0.75 4.39 4.96 3iydA1 THR 196 HB 0.02 0.04 0.02 -0.04 4.32 4.36 3iydA1 THR 196 HG23 0.01 0.02 -0.14 -0.04 1.22 1.07 3iydA1 ASP 197 H 0.03 -0.01 0.11 -0.55 8.40 7.99 3iydA1 ASP 197 HA 0.04 0.14 0.49 -0.75 4.63 4.54 3iydA1 ASP 197 HB2 0.03 0.02 0.16 -0.04 2.71 2.88 3iydA1 ASP 197 HB3 0.04 -0.01 0.26 -0.04 2.70 2.95 3iydA1 LEU 198 H 0.04 0.66 0.29 -0.55 8.37 8.81 3iydA1 LEU 198 HA 0.06 0.14 0.74 -0.75 4.35 4.54 3iydA1 LEU 198 HB2 0.03 -0.03 -0.15 -0.04 1.64 1.45 3iydA1 LEU 198 HB3 0.03 0.13 0.03 -0.04 1.64 1.78 3iydA1 LEU 198 HG 0.04 -0.04 -0.55 -0.04 1.64 1.05 3iydA1 LEU 198 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 3iydA1 LEU 198 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 3iydA1 ASP 199 H 0.05 0.58 0.25 -0.55 8.40 8.73 3iydA1 ASP 199 HA 0.03 -0.26 1.18 -0.75 4.63 4.82 3iydA1 ASP 199 HB2 0.03 -0.08 -0.05 -0.04 2.71 2.57 3iydA1 ASP 199 HB3 0.01 0.23 0.16 -0.04 2.70 3.06 3iydA1 LYS 200 H 0.01 0.67 0.30 -0.55 8.42 8.85 3iydA1 LYS 200 HA 0.01 0.07 0.80 -0.75 4.32 4.43 3iydA1 LYS 200 HB2 0.01 -0.10 0.05 -0.04 1.87 1.79 3iydA1 LYS 200 HB3 0.01 0.02 -0.02 -0.04 1.79 1.76 3iydA1 LYS 200 HG2 0.01 0.01 -0.18 -0.04 1.46 1.27 3iydA1 LYS 200 HG3 0.01 0.14 -0.06 -0.04 1.46 1.51 3iydA1 LYS 200 HD2 0.01 -0.03 -0.13 -0.04 1.69 1.50 3iydA1 LYS 200 HD3 0.01 -0.08 -0.14 -0.04 1.68 1.43 3iydA1 LYS 200 HE2 0.01 0.06 -0.39 -0.04 2.99 2.63 3iydA1 LYS 200 HE3 0.01 -0.00 -0.16 -0.04 2.99 2.80 3iydA1 LEU 201 H -0.00 0.01 0.12 -0.55 8.37 7.95 3iydA1 LEU 201 HA -0.02 0.18 0.48 -0.75 4.35 4.23 3iydA1 LEU 201 HB2 -0.01 -0.02 0.07 -0.04 1.64 1.64 3iydA1 LEU 201 HB3 -0.00 -0.21 0.15 -0.04 1.64 1.53 3iydA1 LEU 201 HG 0.01 0.04 -0.34 -0.04 1.64 1.30 3iydA1 LEU 201 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.82 3iydA1 LEU 201 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 3iydA1 VAL 202 H 0.01 -0.17 0.10 -0.55 8.24 7.63 3iydA1 VAL 202 HA 0.01 0.18 0.50 -0.75 4.13 4.08 3iydA1 VAL 202 HB 0.02 0.26 0.08 -0.04 2.12 2.44 3iydA1 VAL 202 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 3iydA1 VAL 202 HG23 0.01 -0.03 -0.27 -0.04 0.95 0.62 3iydA1 ILE 203 H 0.01 0.15 0.12 -0.55 8.25 7.98 3iydA1 ILE 203 HA 0.06 0.29 1.04 -0.75 4.18 4.81 3iydA1 ILE 203 HB 0.00 -0.11 0.06 -0.04 1.89 1.81 3iydA1 ILE 203 HG12 0.04 0.14 -0.15 -0.04 1.49 1.49 3iydA1 ILE 203 HG13 0.02 -0.16 -0.26 -0.04 1.21 0.76 3iydA1 ILE 203 HG23 0.03 0.03 -0.16 -0.04 0.93 0.79 3iydA1 ILE 203 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.74 3iydA1 GLU 204 H 0.06 0.39 0.23 -0.55 8.60 8.74 3iydA1 GLU 204 HA -0.02 0.23 1.05 -0.75 4.29 4.80 3iydA1 GLU 204 HB2 0.12 -0.03 0.11 -0.04 2.09 2.24 3iydA1 GLU 204 HB3 0.40 0.01 0.00 -0.04 1.99 2.36 3iydA1 GLU 204 HG2 0.15 0.05 -0.09 -0.04 2.34 2.42 3iydA1 GLU 204 HG3 0.08 0.01 -0.21 -0.04 2.34 2.17 3iydA1 MET 205 H -0.14 0.25 0.29 -0.55 8.47 8.33 3iydA1 MET 205 HA 0.06 0.26 1.06 -0.75 4.52 5.14 3iydA1 MET 205 HB2 0.00 0.03 -0.10 -0.04 2.15 2.04 3iydA1 MET 205 HB3 -0.04 -0.07 0.14 -0.04 2.03 2.02 3iydA1 MET 205 HG2 0.02 -0.06 -0.21 -0.04 2.63 2.34 3iydA1 MET 205 HG3 0.03 0.07 0.02 -0.04 2.56 2.64 3iydA1 MET 205 HE3 0.01 0.01 -0.14 -0.04 2.10 1.93 3iydA1 GLU 206 H 0.07 0.29 0.14 -0.55 8.60 8.56 3iydA1 GLU 206 HA 0.13 0.22 0.96 -0.75 4.29 4.84 3iydA1 GLU 206 HB2 0.10 -0.01 -0.03 -0.04 2.09 2.11 3iydA1 GLU 206 HB3 0.06 -0.04 0.23 -0.04 1.99 2.21 3iydA1 GLU 206 HG2 0.05 0.05 -0.10 -0.04 2.34 2.30 3iydA1 GLU 206 HG3 0.06 0.01 -0.04 -0.04 2.34 2.33 3iydA1 THR 207 H 0.04 0.26 -0.01 -0.55 8.28 8.02 3iydA1 THR 207 HA 0.03 0.09 0.43 -0.75 4.39 4.18 3iydA1 THR 207 HB 0.01 0.11 0.09 -0.04 4.32 4.49 3iydA1 THR 207 HG23 0.01 -0.10 0.07 -0.04 1.22 1.16 3iydA1 ASN 208 H 0.01 0.26 0.07 -0.55 8.53 8.33 3iydA1 ASN 208 HA 0.01 0.10 0.39 -0.75 4.76 4.51 3iydA1 ASN 208 HB2 -0.01 0.02 0.11 -0.04 2.88 2.95 3iydA1 ASN 208 HB3 -0.00 0.19 0.19 -0.04 2.79 3.13 3iydA1 ASN 208 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.93 3iydA1 ASN 208 HD22 -0.04 0.12 0.02 -0.04 7.74 7.79 3iydA1 GLY 209 H 0.01 -0.18 -0.38 -0.55 8.43 7.33 3iydA1 GLY 209 HA2 0.01 0.06 0.14 -0.51 4.01 3.71 3iydA1 GLY 209 HA3 0.00 0.24 0.84 -0.51 4.01 4.58 3iydA1 THR 210 H 0.00 -0.14 0.03 -0.55 8.28 7.62 3iydA1 THR 210 HA -0.00 0.24 0.76 -0.75 4.39 4.63 3iydA1 THR 210 HB 0.00 -0.07 0.12 -0.04 4.32 4.33 3iydA1 THR 210 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 3iydA1 ILE 211 H 0.01 0.01 0.09 -0.55 8.25 7.81 3iydA1 ILE 211 HA 0.00 0.23 0.96 -0.75 4.18 4.62 3iydA1 ILE 211 HB 0.01 -0.07 0.11 -0.04 1.89 1.90 3iydA1 ILE 211 HG12 0.01 0.04 -0.02 -0.04 1.49 1.48 3iydA1 ILE 211 HG13 0.00 0.12 -0.08 -0.04 1.21 1.21 3iydA1 ILE 211 HG23 0.00 0.03 -0.19 -0.04 0.93 0.73 3iydA1 ILE 211 HD13 0.01 -0.05 -0.10 -0.04 0.88 0.70 3iydA1 ASP 212 H -0.00 0.19 0.06 -0.55 8.40 8.10 3iydA1 ASP 212 HA -0.00 0.21 0.39 -0.75 4.63 4.48 3iydA1 ASP 212 HB2 -0.01 -0.04 0.05 -0.04 2.71 2.68 3iydA1 ASP 212 HB3 -0.00 0.15 0.07 -0.04 2.70 2.88 3iydA1 PRO 213 HA -0.02 0.08 0.38 -0.51 4.44 4.38 3iydA1 PRO 213 HB2 -0.06 -0.01 -0.00 -0.04 2.28 2.17 3iydA1 PRO 213 HB3 -0.06 0.10 0.17 -0.04 2.02 2.19 3iydA1 PRO 213 HG2 -0.03 -0.06 0.06 -0.04 2.03 1.95 3iydA1 PRO 213 HG3 -0.05 0.12 -0.05 -0.04 2.03 2.00 3iydA1 PRO 213 HD2 -0.01 0.13 0.18 -0.04 3.68 3.93 3iydA1 PRO 213 HD3 -0.01 0.30 0.17 -0.04 3.65 4.06 3iydA1 GLU 214 H -0.02 0.17 -0.25 -0.55 8.60 7.96 3iydA1 GLU 214 HA -0.02 0.05 0.34 -0.75 4.29 3.91 3iydA1 GLU 214 HB2 -0.01 0.05 0.01 -0.04 2.09 2.09 3iydA1 GLU 214 HB3 -0.02 0.00 0.05 -0.04 1.99 1.98 3iydA1 GLU 214 HG2 -0.01 -0.07 -0.03 -0.04 2.34 2.19 3iydA1 GLU 214 HG3 -0.01 0.05 -0.13 -0.04 2.34 2.22 3iydA1 GLU 215 H -0.01 0.25 -0.25 -0.55 8.60 8.05 3iydA1 GLU 215 HA -0.01 0.15 0.73 -0.75 4.29 4.41 3iydA1 GLU 215 HB2 -0.00 0.04 0.08 -0.04 2.09 2.17 3iydA1 GLU 215 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.93 3iydA1 GLU 215 HG2 -0.00 0.12 0.01 -0.04 2.34 2.43 3iydA1 GLU 215 HG3 -0.00 0.03 -0.34 -0.04 2.34 1.99 3iydA1 ALA 216 H -0.01 0.23 -0.22 -0.55 8.40 7.86 3iydA1 ALA 216 HA 0.00 0.13 0.50 -0.75 4.34 4.22 3iydA1 ALA 216 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 3iydA1 ILE 217 H -0.01 0.53 -0.01 -0.55 8.25 8.20 3iydA1 ILE 217 HA -0.00 0.11 0.42 -0.75 4.18 3.95 3iydA1 ILE 217 HB -0.01 0.02 0.07 -0.04 1.89 1.92 3iydA1 ILE 217 HG12 -0.01 0.01 -0.04 -0.04 1.49 1.41 3iydA1 ILE 217 HG13 -0.02 0.16 0.12 -0.04 1.21 1.43 3iydA1 ILE 217 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.74 3iydA1 ILE 217 HD13 -0.03 -0.03 -0.04 -0.04 0.88 0.75 3iydA1 ARG 218 H -0.01 0.24 -0.26 -0.55 8.46 7.88 3iydA1 ARG 218 HA -0.01 0.03 0.39 -0.75 4.34 4.00 3iydA1 ARG 218 HB2 -0.00 0.07 0.09 -0.04 1.90 2.01 3iydA1 ARG 218 HB3 -0.00 0.00 0.01 -0.04 1.80 1.76 3iydA1 ARG 218 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.58 3iydA1 ARG 218 HG3 -0.01 0.08 0.12 -0.04 1.67 1.82 3iydA1 ARG 218 HD2 -0.01 0.06 0.05 -0.04 3.22 3.29 3iydA1 ARG 218 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 3iydA1 ARG 219 H -0.00 0.32 -0.45 -0.55 8.46 7.78 3iydA1 ARG 219 HA -0.00 0.01 0.44 -0.75 4.34 4.04 3iydA1 ARG 219 HB2 0.00 0.25 0.21 -0.04 1.90 2.31 3iydA1 ARG 219 HB3 0.00 0.12 0.11 -0.04 1.80 1.98 3iydA1 ARG 219 HG2 0.00 -0.06 0.08 -0.04 1.67 1.65 3iydA1 ARG 219 HG3 0.00 -0.00 0.04 -0.04 1.67 1.67 3iydA1 ARG 219 HD2 0.00 0.09 -0.07 -0.04 3.22 3.20 3iydA1 ARG 219 HD3 0.00 -0.10 -0.12 -0.04 3.22 2.96 3iydA1 ALA 220 H 0.00 0.34 -0.32 -0.55 8.40 7.88 3iydA1 ALA 220 HA 0.00 0.11 0.44 -0.75 4.34 4.13 3iydA1 ALA 220 HB3 0.00 0.05 0.09 -0.04 1.41 1.52 3iydA1 ALA 221 H -0.00 0.37 -0.17 -0.55 8.40 8.05 3iydA1 ALA 221 HA -0.00 0.08 0.49 -0.75 4.34 4.15 3iydA1 ALA 221 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 3iydA1 THR 222 H -0.00 0.40 -0.31 -0.55 8.28 7.82 3iydA1 THR 222 HA 0.00 -0.02 0.47 -0.75 4.39 4.10 3iydA1 THR 222 HB 0.00 0.21 0.20 -0.04 4.32 4.69 3iydA1 THR 222 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.12 3iydA1 ILE 223 H 0.00 0.52 -0.18 -0.55 8.25 8.05 3iydA1 ILE 223 HA 0.01 0.01 0.46 -0.75 4.18 3.90 3iydA1 ILE 223 HB 0.01 0.20 0.19 -0.04 1.89 2.24 3iydA1 ILE 223 HG12 0.01 -0.08 0.07 -0.04 1.49 1.44 3iydA1 ILE 223 HG13 0.00 0.32 0.16 -0.04 1.21 1.66 3iydA1 ILE 223 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.85 3iydA1 ILE 223 HD13 0.01 -0.00 0.09 -0.04 0.88 0.93 3iydA1 LEU 224 H 0.01 0.31 -0.24 -0.55 8.37 7.90 3iydA1 LEU 224 HA 0.01 0.06 0.47 -0.75 4.35 4.15 3iydA1 LEU 224 HB2 0.00 0.10 0.16 -0.04 1.64 1.86 3iydA1 LEU 224 HB3 0.00 0.09 0.11 -0.04 1.64 1.80 3iydA1 LEU 224 HG -0.01 0.00 0.03 -0.04 1.64 1.63 3iydA1 LEU 224 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.72 3iydA1 LEU 224 HD23 0.00 -0.00 0.07 -0.04 0.89 0.92 3iydA1 ALA 225 H 0.01 0.44 -0.23 -0.55 8.40 8.07 3iydA1 ALA 225 HA 0.02 0.01 0.41 -0.75 4.34 4.03 3iydA1 ALA 225 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 3iydA1 GLU 226 H 0.02 0.60 -0.08 -0.55 8.60 8.59 3iydA1 GLU 226 HA 0.02 -0.03 0.51 -0.75 4.29 4.04 3iydA1 GLU 226 HB2 0.01 0.17 0.10 -0.04 2.09 2.32 3iydA1 GLU 226 HB3 0.01 -0.05 0.12 -0.04 1.99 2.03 3iydA1 GLU 226 HG2 0.01 -0.08 0.05 -0.04 2.34 2.28 3iydA1 GLU 226 HG3 0.01 0.24 0.12 -0.04 2.34 2.68 3iydA1 GLN 227 H 0.03 0.26 -0.85 -0.55 8.47 7.37 3iydA1 GLN 227 HA 0.05 0.07 0.62 -0.75 4.36 4.35 3iydA1 GLN 227 HB2 0.03 0.16 0.15 -0.04 2.15 2.45 3iydA1 GLN 227 HB3 0.04 0.12 0.17 -0.04 2.02 2.31 3iydA1 GLN 227 HG2 0.03 -0.04 0.08 -0.04 2.40 2.44 3iydA1 GLN 227 HG3 0.06 -0.05 0.21 -0.04 2.39 2.58 3iydA1 GLN 227 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 3iydA1 GLN 227 HE22 0.03 -0.04 0.04 -0.04 7.69 7.68 3iydA1 LEU 228 H 0.08 0.08 -0.52 -0.55 8.37 7.47 3iydA1 LEU 228 HA 0.45 0.09 0.69 -0.75 4.35 4.83 3iydA1 LEU 228 HB2 0.08 0.14 -0.24 -0.04 1.64 1.57 3iydA1 LEU 228 HB3 0.09 0.08 0.02 -0.04 1.64 1.79 3iydA1 LEU 228 HG 0.10 -0.04 0.15 -0.04 1.64 1.80 3iydA1 LEU 228 HD13 -0.08 0.00 -0.01 -0.04 0.93 0.80 3iydA1 LEU 228 HD23 0.10 -0.04 -0.00 -0.04 0.89 0.90 3iydA1 GLU 229 H 0.06 0.16 0.05 -0.55 8.60 8.33 3iydA1 GLU 229 HA 0.05 0.05 0.40 -0.75 4.29 4.03 3iydA1 GLU 229 HB2 0.01 0.10 0.11 -0.04 2.09 2.27 3iydA1 GLU 229 HB3 0.00 -0.04 0.11 -0.04 1.99 2.02 3iydA1 GLU 229 HG2 0.02 -0.03 0.00 -0.04 2.34 2.29 3iydA1 GLU 229 HG3 0.03 0.24 0.10 -0.04 2.34 2.67 3iydA1 ALA 230 H -0.06 0.10 -0.72 -0.55 8.40 7.18 3iydA1 ALA 230 HA -0.14 0.14 0.65 -0.75 4.34 4.23 3iydA1 ALA 230 HB3 -0.38 0.03 0.04 -0.04 1.41 1.06 3iydA1 PHE 231 H 0.10 0.58 -0.11 -0.55 8.34 8.37 3iydA1 PHE 231 HA 0.00 0.19 0.89 -0.75 4.62 4.95 3iydA1 PHE 231 HB2 0.00 0.11 0.09 -0.04 3.15 3.31 3iydA1 PHE 231 HB3 0.01 -0.03 0.12 -0.04 3.06 3.11 3iydA1 PHE 231 HD2 0.00 0.06 0.09 -0.04 7.28 7.39 3iydA1 PHE 231 HE2 0.00 0.06 0.02 -0.04 7.38 7.42 3iydA1 PHE 231 HZ 0.00 0.00 -0.00 -0.04 7.32 7.28 3iydA1 VAL 232 H 0.08 0.14 -0.13 -0.55 8.24 7.78 3iydA1 VAL 232 HA 0.07 0.13 0.57 -0.75 4.13 4.15 3iydA1 VAL 232 HB 0.06 -0.01 0.04 -0.04 2.12 2.18 3iydA1 VAL 232 HG13 0.02 0.04 -0.15 -0.04 0.97 0.84 3iydA1 VAL 232 HG23 0.03 -0.00 0.06 -0.04 0.95 1.00 3iydA1 ASP 233 H 0.01 0.04 -0.70 -0.55 8.40 7.21 3iydA1 ASP 233 HA -0.01 0.04 0.22 -0.75 4.63 4.12 3iydA1 ASP 233 HB2 0.02 0.01 -0.17 -0.04 2.71 2.53 3iydA1 ASP 233 HB3 0.01 0.17 0.09 -0.04 2.70 2.94 3iydA1 LEU 234 H -0.02 0.19 0.07 -0.55 8.37 8.06 3iydA1 LEU 234 HA -0.00 0.19 0.88 -0.75 4.35 4.66 3iydA1 LEU 234 HB2 -0.00 0.03 -0.10 -0.04 1.64 1.53 3iydA1 LEU 234 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.57 3iydA1 LEU 234 HG -0.00 -0.01 -0.04 -0.04 1.64 1.55 3iydA1 LEU 234 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.67 3iydA1 LEU 234 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.89 3iydA1 ARG 235 H -0.01 0.17 0.07 -0.55 8.46 8.14 3iydA1 ARG 235 HA -0.01 0.09 0.41 -0.75 4.34 4.07 3iydA1 ARG 235 HB2 -0.01 -0.00 0.13 -0.04 1.90 1.98 3iydA1 ARG 235 HB3 -0.01 0.03 0.10 -0.04 1.80 1.87 3iydA1 ARG 235 HG2 -0.01 0.01 0.15 -0.04 1.67 1.79 3iydA1 ARG 235 HG3 -0.01 0.00 0.10 -0.04 1.67 1.72 3iydA1 ARG 235 HD2 -0.00 -0.09 0.17 -0.04 3.22 3.26 3iydA1 ARG 235 HD3 -0.00 0.01 0.07 -0.04 3.22 3.25 3iydA1 ASP 236 H -0.02 0.57 0.17 -0.55 8.40 8.57 3iydA1 ASP 236 HA -0.02 0.15 0.84 -0.75 4.63 4.85 3iydA1 ASP 236 HB2 -0.03 0.05 0.08 -0.04 2.71 2.76 3iydA1 ASP 236 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.65 3iydA1 VAL 237 H -0.02 0.19 -0.07 -0.55 8.24 7.79 3iydA1 VAL 237 HA -0.02 0.19 0.79 -0.75 4.13 4.34 3iydA1 VAL 237 HB -0.01 -0.01 0.18 -0.04 2.12 2.24 3iydA1 VAL 237 HG13 -0.02 0.00 -0.06 -0.04 0.97 0.85 3iydA1 VAL 237 HG23 -0.02 -0.00 -0.08 -0.04 0.95 0.81 3iydA1 ARG 238 H -0.02 0.38 0.03 -0.55 8.46 8.29 3iydA1 ARG 238 HA -0.01 0.13 0.90 -0.75 4.34 4.61 3iydA1 ARG 238 HB2 -0.02 0.00 -0.04 -0.04 1.90 1.80 3iydA1 ARG 238 HB3 -0.01 0.11 -0.05 -0.04 1.80 1.81 3iydA1 ARG 238 HG2 -0.01 0.01 -0.07 -0.04 1.67 1.56 3iydA1 ARG 238 HG3 -0.01 0.05 -0.06 -0.04 1.67 1.61 3iydA1 ARG 238 HD2 -0.01 0.02 -0.18 -0.04 3.22 3.01 3iydA1 ARG 238 HD3 -0.02 -0.25 -0.93 -0.04 3.22 1.99 3iydA1 GLN 239 H -0.01 0.11 0.10 -0.55 8.47 8.12 3iydA1 GLN 239 HA -0.02 0.12 0.53 -0.75 4.36 4.24 3iydA1 GLN 239 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.15 3iydA1 GLN 239 HB3 -0.01 -0.01 -0.11 -0.04 2.02 1.86 3iydA1 GLN 239 HG2 -0.01 -0.00 -0.03 -0.04 2.40 2.32 3iydA1 GLN 239 HG3 -0.01 0.03 -0.05 -0.04 2.39 2.32 3iydA1 GLN 239 HE21 -0.01 0.04 -0.06 -0.04 6.97 6.90 3iydA1 GLN 239 HE22 -0.01 0.00 -0.08 -0.04 7.69 7.56 3iydA1 PRO 240 HA -0.01 0.10 0.38 -0.51 4.44 4.40 3iydA1 PRO 240 HB2 -0.01 -0.31 0.26 -0.04 2.28 2.18 3iydA1 PRO 240 HB3 -0.01 0.06 0.14 -0.04 2.02 2.16 3iydA1 PRO 240 HG2 -0.01 0.03 0.11 -0.04 2.03 2.11 3iydA1 PRO 240 HG3 -0.02 0.09 0.12 -0.04 2.03 2.17 3iydA1 PRO 240 HD2 -0.01 0.07 0.12 -0.04 3.68 3.82 3iydA1 PRO 240 HD3 -0.02 0.21 0.27 -0.04 3.65 4.07 3iydA1 GLU 241 H -0.01 0.19 0.08 -0.55 8.60 8.31 3iydA1 GLU 241 HA -0.01 0.20 0.92 -0.75 4.29 4.65 3iydA1 GLU 241 HB2 -0.00 -0.00 0.16 -0.04 2.09 2.21 3iydA1 GLU 241 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.94 3iydA1 GLU 241 HG2 -0.00 0.00 -0.03 -0.04 2.34 2.27 3iydA1 GLU 241 HG3 -0.00 0.13 -0.09 -0.04 2.34 2.33 3iydA1 VAL 242 H -0.01 0.23 -0.06 -0.55 8.24 7.86 3iydA1 VAL 242 HA -0.01 0.24 0.88 -0.75 4.13 4.49 3iydA1 VAL 242 HB -0.01 0.01 0.15 -0.04 2.12 2.23 3iydA1 VAL 242 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 3iydA1 VAL 242 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 3iydA1 LYS 243 H -0.01 0.15 -0.28 -0.55 8.42 7.74 3iydA1 LYS 243 HA -0.01 0.14 0.68 -0.75 4.32 4.38 3iydA1 LYS 243 HB2 -0.00 0.01 0.01 -0.04 1.87 1.85 3iydA1 LYS 243 HB3 -0.01 0.02 -0.05 -0.04 1.79 1.71 3iydA1 LYS 243 HG2 -0.01 0.05 -0.07 -0.04 1.46 1.40 3iydA1 LYS 243 HG3 -0.00 -0.11 -0.07 -0.04 1.46 1.24 3iydA1 LYS 243 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 3iydA1 LYS 243 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.64 3iydA1 LYS 243 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3iydA1 LYS 243 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 3iydA1 GLU 244 H -0.01 0.21 0.10 -0.55 8.60 8.35 3iydA1 GLU 244 HA -0.01 0.17 0.88 -0.75 4.29 4.58 3iydA1 GLU 244 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.16 3iydA1 GLU 244 HB3 -0.02 0.02 -0.03 -0.04 1.99 1.92 3iydA1 GLU 244 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.20 3iydA1 GLU 244 HG3 -0.01 0.09 -0.20 -0.04 2.34 2.18 3iydA1 GLU 245 H -0.01 0.23 0.04 -0.55 8.60 8.32 3iydA1 GLU 245 HA -0.02 0.15 0.94 -0.75 4.29 4.60 3iydA1 GLU 245 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 3iydA1 GLU 245 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 3iydA1 GLU 245 HG2 -0.00 0.02 -0.05 -0.04 2.34 2.27 3iydA1 GLU 245 HG3 -0.01 0.04 -0.07 -0.04 2.34 2.26 3iydA1 LYS 246 H -0.04 0.16 -0.02 -0.55 8.42 7.96 3iydA1 LYS 246 HA -0.02 0.13 0.48 -0.75 4.32 4.15 3iydA1 LYS 246 HB2 -0.03 0.02 0.07 -0.04 1.87 1.90 3iydA1 LYS 246 HB3 -0.02 0.09 -0.09 -0.04 1.79 1.73 3iydA1 LYS 246 HG2 -0.05 -0.01 0.07 -0.04 1.46 1.43 3iydA1 LYS 246 HG3 -0.03 0.00 -0.04 -0.04 1.46 1.35 3iydA1 LYS 246 HD2 -0.02 0.01 -0.35 -0.04 1.69 1.28 3iydA1 LYS 246 HD3 -0.03 -0.08 -0.38 -0.04 1.68 1.15 3iydA1 LYS 246 HE2 -0.04 -0.00 -0.05 -0.04 2.99 2.85 3iydA1 LYS 246 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 3iydA1 PRO 247 HA -0.17 -0.02 0.36 -0.51 4.44 4.10 3iydA1 PRO 247 HB2 0.03 0.02 0.11 -0.04 2.28 2.41 3iydA1 PRO 247 HB3 0.04 0.03 0.06 -0.04 2.02 2.11 3iydA1 PRO 247 HG2 0.02 0.05 0.04 -0.04 2.03 2.10 3iydA1 PRO 247 HG3 0.00 0.03 0.06 -0.04 2.03 2.09 3iydA1 PRO 247 HD2 -0.01 0.15 0.04 -0.04 3.68 3.82 3iydA1 PRO 247 HD3 -0.02 0.04 -0.07 -0.04 3.65 3.57 3iydA1 GLU 248 H -0.43 0.21 0.27 -0.55 8.60 8.10 3iydA1 GLU 248 HA -0.07 0.10 0.74 -0.75 4.29 4.30 3iydA1 GLU 248 HB2 -0.05 -0.02 0.16 -0.04 2.09 2.14 3iydA1 GLU 248 HB3 -0.09 0.18 -0.09 -0.04 1.99 1.95 3iydA1 GLU 248 HG2 -0.13 -0.00 -0.34 -0.04 2.34 1.83 3iydA1 GLU 248 HG3 -0.07 -0.01 -0.03 -0.04 2.34 2.19 3iydA1 PHE 249 H 0.09 0.23 0.20 -0.55 8.34 8.32 3iydA1 PHE 249 HA 0.02 0.18 0.70 -0.75 4.62 4.77 3iydA1 PHE 249 HB2 0.02 -0.00 -0.05 -0.04 3.15 3.08 3iydA1 PHE 249 HB3 0.03 -0.09 0.07 -0.04 3.06 3.04 3iydA1 PHE 249 HD2 0.02 -0.03 -0.14 -0.04 7.28 7.09 3iydA1 PHE 249 HE2 0.02 -0.02 -0.09 -0.04 7.38 7.24 3iydA1 PHE 249 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.24 3iydA1 ASP 250 H 0.24 0.20 0.04 -0.55 8.40 8.32 3iydA1 ASP 250 HA 0.09 0.25 0.97 -0.75 4.63 5.19 3iydA1 ASP 250 HB2 0.08 0.01 0.18 -0.04 2.71 2.94 3iydA1 ASP 250 HB3 0.05 -0.05 0.13 -0.04 2.70 2.79 3iydA1 PRO 251 HA 0.08 0.10 0.43 -0.51 4.44 4.55 3iydA1 PRO 251 HB2 0.05 0.06 -0.03 -0.04 2.28 2.32 3iydA1 PRO 251 HB3 0.04 0.05 0.09 -0.04 2.02 2.17 3iydA1 PRO 251 HG2 0.06 0.08 0.03 -0.04 2.03 2.16 3iydA1 PRO 251 HG3 0.07 0.04 0.00 -0.04 2.03 2.10 3iydA1 PRO 251 HD2 0.07 0.16 0.14 -0.04 3.68 4.01 3iydA1 PRO 251 HD3 0.13 0.15 -0.41 -0.04 3.65 3.48 3iydA1 ILE 252 H 0.06 0.13 -0.39 -0.55 8.25 7.50 3iydA1 ILE 252 HA 0.06 0.09 0.42 -0.75 4.18 4.00 3iydA1 ILE 252 HB 0.04 0.01 0.08 -0.04 1.89 1.98 3iydA1 ILE 252 HG12 0.04 -0.01 -0.06 -0.04 1.49 1.42 3iydA1 ILE 252 HG13 0.04 -0.02 0.09 -0.04 1.21 1.28 3iydA1 ILE 252 HG23 0.04 0.02 -0.08 -0.04 0.93 0.86 3iydA1 ILE 252 HD13 0.02 0.03 0.02 -0.04 0.88 0.91 3iydA1 LEU 253 H 0.08 0.43 -0.27 -0.55 8.37 8.07 3iydA1 LEU 253 HA 0.03 0.08 0.48 -0.75 4.35 4.19 3iydA1 LEU 253 HB2 0.07 0.23 0.14 -0.04 1.64 2.05 3iydA1 LEU 253 HB3 -0.10 -0.06 0.02 -0.04 1.64 1.47 3iydA1 LEU 253 HG -0.08 -0.03 -0.00 -0.04 1.64 1.49 3iydA1 LEU 253 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 3iydA1 LEU 253 HD23 -0.06 0.00 0.04 -0.04 0.89 0.83 3iydA1 LEU 254 H 0.17 0.35 -0.44 -0.55 8.37 7.91 3iydA1 LEU 254 HA 0.56 0.03 0.53 -0.75 4.35 4.71 3iydA1 LEU 254 HB2 0.10 0.27 0.16 -0.04 1.64 2.13 3iydA1 LEU 254 HB3 0.03 -0.06 0.16 -0.04 1.64 1.74 3iydA1 LEU 254 HG 0.07 -0.01 0.06 -0.04 1.64 1.73 3iydA1 LEU 254 HD13 0.19 -0.05 -0.02 -0.04 0.93 1.02 3iydA1 LEU 254 HD23 -0.04 -0.01 0.08 -0.04 0.89 0.89 3iydA1 ARG 255 H 0.17 0.28 -0.57 -0.55 8.46 7.80 3iydA1 ARG 255 HA 0.18 0.09 0.61 -0.75 4.34 4.47 3iydA1 ARG 255 HB2 0.10 0.13 0.14 -0.04 1.90 2.22 3iydA1 ARG 255 HB3 0.09 -0.03 0.06 -0.04 1.80 1.88 3iydA1 ARG 255 HG2 0.08 -0.03 0.01 -0.04 1.67 1.69 3iydA1 ARG 255 HG3 0.09 -0.01 0.09 -0.04 1.67 1.80 3iydA1 ARG 255 HD2 0.06 0.06 0.10 -0.04 3.22 3.40 3iydA1 ARG 255 HD3 0.05 -0.02 0.03 -0.04 3.22 3.24 3iydA1 PRO 256 HA 0.09 0.08 0.58 -0.51 4.44 4.69 3iydA1 PRO 256 HB2 -0.02 -0.19 0.12 -0.04 2.28 2.15 3iydA1 PRO 256 HB3 -0.10 0.13 0.20 -0.04 2.02 2.21 3iydA1 PRO 256 HG2 0.05 -0.03 -0.01 -0.04 2.03 1.99 3iydA1 PRO 256 HG3 0.04 0.09 0.08 -0.04 2.03 2.19 3iydA1 PRO 256 HD2 0.12 0.09 0.26 -0.04 3.68 4.11 3iydA1 PRO 256 HD3 0.19 0.22 0.24 -0.04 3.65 4.26 3iydA1 VAL 257 H -0.00 0.42 0.09 -0.55 8.24 8.19 3iydA1 VAL 257 HA 0.03 0.16 0.44 -0.75 4.13 4.01 3iydA1 VAL 257 HB 0.00 -0.02 0.01 -0.04 2.12 2.07 3iydA1 VAL 257 HG13 0.03 -0.01 -0.45 -0.04 0.97 0.50 3iydA1 VAL 257 HG23 -0.02 0.05 -0.17 -0.04 0.95 0.76 3iydA1 ASP 258 H 0.01 0.12 -0.50 -0.55 8.40 7.48 3iydA1 ASP 258 HA 0.00 0.09 0.57 -0.75 4.63 4.54 3iydA1 ASP 258 HB2 0.01 0.05 0.04 -0.04 2.71 2.76 3iydA1 ASP 258 HB3 0.00 0.03 0.18 -0.04 2.70 2.87 3iydA1 ASP 259 H 0.02 0.19 -0.76 -0.55 8.40 7.30 3iydA1 ASP 259 HA 0.02 0.20 0.84 -0.75 4.63 4.93 3iydA1 ASP 259 HB2 0.04 0.12 -0.05 -0.04 2.71 2.77 3iydA1 ASP 259 HB3 0.03 0.02 0.12 -0.04 2.70 2.82 3iydA1 LEU 260 H 0.01 0.16 -0.12 -0.55 8.37 7.88 3iydA1 LEU 260 HA 0.01 0.26 0.82 -0.75 4.35 4.69 3iydA1 LEU 260 HB2 0.01 0.04 -0.01 -0.04 1.64 1.64 3iydA1 LEU 260 HB3 0.00 0.01 0.06 -0.04 1.64 1.67 3iydA1 LEU 260 HG 0.01 0.08 -0.12 -0.04 1.64 1.56 3iydA1 LEU 260 HD13 0.02 -0.04 -0.25 -0.04 0.93 0.62 3iydA1 LEU 260 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.80 3iydA1 GLU 261 H 0.01 0.01 -0.24 -0.55 8.60 7.83 3iydA1 GLU 261 HA 0.00 -0.00 0.31 -0.75 4.29 3.84 3iydA1 GLU 261 HB2 0.00 0.18 -0.11 -0.04 2.09 2.12 3iydA1 GLU 261 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 3iydA1 GLU 261 HG2 0.00 0.00 -0.07 -0.04 2.34 2.23 3iydA1 GLU 261 HG3 0.00 -0.00 -0.04 -0.04 2.34 2.26 3iydA1 LEU 262 H 0.00 0.08 0.04 -0.55 8.37 7.94 3iydA1 LEU 262 HA -0.00 0.26 0.87 -0.75 4.35 4.72 3iydA1 LEU 262 HB2 -0.00 0.03 -0.06 -0.04 1.64 1.56 3iydA1 LEU 262 HB3 -0.00 -0.17 0.09 -0.04 1.64 1.52 3iydA1 LEU 262 HG -0.00 -0.01 -0.11 -0.04 1.64 1.47 3iydA1 LEU 262 HD13 -0.00 0.09 -0.32 -0.04 0.93 0.66 3iydA1 LEU 262 HD23 0.00 -0.04 -0.23 -0.04 0.89 0.57 3iydA1 THR 263 H -0.00 0.06 0.13 -0.55 8.28 7.93 3iydA1 THR 263 HA -0.00 0.27 0.74 -0.75 4.39 4.64 3iydA1 THR 263 HB -0.00 0.14 0.08 -0.04 4.32 4.50 3iydA1 THR 263 HG23 -0.00 -0.06 0.02 -0.04 1.22 1.14 3iydA1 VAL 264 H -0.00 0.22 0.15 -0.55 8.24 8.06 3iydA1 VAL 264 HA -0.00 0.14 0.34 -0.75 4.13 3.85 3iydA1 VAL 264 HB -0.00 -0.02 0.07 -0.04 2.12 2.13 3iydA1 VAL 264 HG13 -0.00 0.03 -0.06 -0.04 0.97 0.89 3iydA1 VAL 264 HG23 -0.00 0.02 0.06 -0.04 0.95 0.99 3iydA1 ARG 265 H -0.00 0.04 -0.21 -0.55 8.46 7.73 3iydA1 ARG 265 HA -0.01 0.16 0.38 -0.75 4.34 4.12 3iydA1 ARG 265 HB2 -0.00 0.02 0.09 -0.04 1.90 1.96 3iydA1 ARG 265 HB3 -0.01 -0.10 0.08 -0.04 1.80 1.73 3iydA1 ARG 265 HG2 -0.00 0.06 0.01 -0.04 1.67 1.69 3iydA1 ARG 265 HG3 -0.00 0.03 -0.02 -0.04 1.67 1.63 3iydA1 ARG 265 HD2 -0.01 -0.07 -0.13 -0.04 3.22 2.97 3iydA1 ARG 265 HD3 -0.01 -0.03 -0.59 -0.04 3.22 2.55 3iydA1 SER 266 H -0.01 0.07 -0.10 -0.55 8.46 7.88 3iydA1 SER 266 HA -0.01 0.09 0.50 -0.75 4.49 4.31 3iydA1 SER 266 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 3iydA1 SER 266 HB3 -0.01 0.07 0.08 -0.04 3.93 4.03 3iydA1 ALA 267 H -0.01 0.39 -0.42 -0.55 8.40 7.81 3iydA1 ALA 267 HA -0.02 0.04 0.42 -0.75 4.34 4.02 3iydA1 ALA 267 HB3 -0.01 0.01 0.01 -0.04 1.41 1.37 3iydA1 ASN 268 H -0.01 0.25 -0.59 -0.55 8.53 7.63 3iydA1 ASN 268 HA -0.02 0.17 0.91 -0.75 4.76 5.07 3iydA1 ASN 268 HB2 -0.01 0.09 0.11 -0.04 2.88 3.04 3iydA1 ASN 268 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.76 3iydA1 ASN 268 HD21 -0.00 -0.07 -0.05 -0.04 7.03 6.87 3iydA1 ASN 268 HD22 -0.00 -0.04 -0.04 -0.04 7.74 7.62 3iydA1 CYS 269 H -0.02 0.18 0.09 -0.55 8.50 8.20 3iydA1 CYS 269 HA -0.02 0.15 0.62 -0.75 4.58 4.58 3iydA1 CYS 269 HB2 -0.01 -0.10 0.19 -0.04 2.97 3.00 3iydA1 CYS 269 HB3 -0.01 0.07 0.04 -0.04 2.97 3.02 3iydA1 LEU 270 H -0.03 0.42 0.08 -0.55 8.37 8.29 3iydA1 LEU 270 HA -0.04 0.10 0.42 -0.75 4.35 4.08 3iydA1 LEU 270 HB2 -0.04 0.12 0.14 -0.04 1.64 1.82 3iydA1 LEU 270 HB3 -0.05 0.04 -0.08 -0.04 1.64 1.51 3iydA1 LEU 270 HG -0.02 -0.02 -0.01 -0.04 1.64 1.55 3iydA1 LEU 270 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 3iydA1 LEU 270 HD23 -0.02 0.03 0.08 -0.04 0.89 0.94 3iydA1 LYS 271 H -0.07 0.16 -0.28 -0.55 8.42 7.68 3iydA1 LYS 271 HA -0.29 0.16 0.35 -0.75 4.32 3.78 3iydA1 LYS 271 HB2 -0.05 0.07 -0.03 -0.04 1.87 1.82 3iydA1 LYS 271 HB3 -0.08 -0.03 0.03 -0.04 1.79 1.67 3iydA1 LYS 271 HG2 -0.11 0.08 0.10 -0.04 1.46 1.49 3iydA1 LYS 271 HG3 -0.06 -0.06 0.04 -0.04 1.46 1.33 3iydA1 LYS 271 HD2 -0.02 0.20 0.12 -0.04 1.69 1.96 3iydA1 LYS 271 HD3 0.01 -0.06 0.05 -0.04 1.68 1.63 3iydA1 LYS 271 HE2 -0.02 -0.05 0.05 -0.04 2.99 2.93 3iydA1 LYS 271 HE3 -0.02 -0.03 0.05 -0.04 2.99 2.95 3iydA1 ALA 272 H -0.05 0.15 -0.88 -0.55 8.40 7.08 3iydA1 ALA 272 HA -0.02 0.07 0.61 -0.75 4.34 4.25 3iydA1 ALA 272 HB3 -0.01 0.05 0.11 -0.04 1.41 1.51 3iydA1 GLU 273 H -0.05 0.42 -0.37 -0.55 8.60 8.05 3iydA1 GLU 273 HA -0.01 0.14 0.79 -0.75 4.29 4.45 3iydA1 GLU 273 HB2 -0.02 0.03 0.04 -0.04 2.09 2.11 3iydA1 GLU 273 HB3 -0.02 0.01 0.15 -0.04 1.99 2.08 3iydA1 GLU 273 HG2 -0.01 -0.08 0.04 -0.04 2.34 2.26 3iydA1 GLU 273 HG3 -0.00 0.02 0.12 -0.04 2.34 2.44 3iydA1 ALA 274 H -0.05 0.22 -0.59 -0.55 8.40 7.44 3iydA1 ALA 274 HA -0.02 0.02 0.22 -0.75 4.34 3.80 3iydA1 ALA 274 HB3 0.06 0.03 -0.00 -0.04 1.41 1.46 3iydA1 ILE 275 H -0.26 0.24 -0.22 -0.55 8.25 7.46 3iydA1 ILE 275 HA 0.00 0.12 0.87 -0.75 4.18 4.42 3iydA1 ILE 275 HB -0.09 -0.10 -0.29 -0.04 1.89 1.38 3iydA1 ILE 275 HG12 -0.03 0.23 -0.51 -0.04 1.49 1.14 3iydA1 ILE 275 HG13 -0.02 -0.13 -0.11 -0.04 1.21 0.91 3iydA1 ILE 275 HG23 -0.00 -0.04 -0.26 -0.04 0.93 0.59 3iydA1 ILE 275 HD13 0.03 0.03 -0.22 -0.04 0.88 0.68 3iydA1 HIS 276 H 0.14 0.08 0.07 -0.55 8.41 8.16 3iydA1 HIS 276 HA -0.11 0.20 0.90 -0.75 4.63 4.87 3iydA1 HIS 276 HB2 -0.16 0.01 0.01 -0.04 3.26 3.08 3iydA1 HIS 276 HB3 -0.36 0.01 0.05 -0.04 3.20 2.86 3iydA1 HIS 276 HD2 -0.06 -0.01 -0.01 -0.04 6.97 6.84 3iydA1 HIS 276 HE1 0.02 0.03 -0.07 -0.04 7.75 7.68 3iydA1 TYR 277 H 0.32 0.03 0.16 -0.55 8.29 8.24 3iydA1 TYR 277 HA 0.17 0.16 0.91 -0.75 4.56 5.05 3iydA1 TYR 277 HB2 0.62 -0.09 0.04 -0.04 3.06 3.58 3iydA1 TYR 277 HB3 0.54 0.16 0.02 -0.04 2.98 3.66 3iydA1 TYR 277 HD2 0.20 0.02 -0.17 -0.04 7.15 7.16 3iydA1 TYR 277 HE2 -0.01 0.04 -0.02 -0.04 6.85 6.82 3iydA1 ILE 278 H 0.25 0.62 0.10 -0.55 8.25 8.67 3iydA1 ILE 278 HA 0.04 0.04 0.39 -0.75 4.18 3.90 3iydA1 ILE 278 HB -0.01 -0.05 0.06 -0.04 1.89 1.85 3iydA1 ILE 278 HG12 0.12 0.28 0.13 -0.04 1.49 1.98 3iydA1 ILE 278 HG13 -0.06 -0.05 -0.17 -0.04 1.21 0.89 3iydA1 ILE 278 HG23 0.06 0.03 -0.16 -0.04 0.93 0.82 3iydA1 ILE 278 HD13 0.03 -0.02 0.02 -0.04 0.88 0.87 3iydA1 GLY 279 H -0.00 0.14 -0.26 -0.55 8.43 7.77 3iydA1 GLY 279 HA2 -0.52 0.14 0.56 -0.51 4.01 3.68 3iydA1 GLY 279 HA3 -1.56 0.13 0.26 -0.51 4.01 2.32 3iydA1 ASP 280 H 0.15 0.20 -0.32 -0.55 8.40 7.89 3iydA1 ASP 280 HA 0.12 0.17 0.58 -0.75 4.63 4.74 3iydA1 ASP 280 HB2 0.22 -0.03 0.14 -0.04 2.71 3.00 3iydA1 ASP 280 HB3 0.19 0.22 0.20 -0.04 2.70 3.26 3iydA1 LEU 281 H -0.02 0.10 -0.46 -0.55 8.37 7.44 3iydA1 LEU 281 HA -0.00 0.22 0.77 -0.75 4.35 4.58 3iydA1 LEU 281 HB2 0.00 0.01 -0.05 -0.04 1.64 1.56 3iydA1 LEU 281 HB3 -0.02 0.07 0.01 -0.04 1.64 1.67 3iydA1 LEU 281 HG -0.01 -0.02 -0.06 -0.04 1.64 1.51 3iydA1 LEU 281 HD13 -0.02 -0.00 -0.24 -0.04 0.93 0.63 3iydA1 LEU 281 HD23 -0.01 0.00 0.01 -0.04 0.89 0.86 3iydA1 VAL 282 H -0.09 0.25 -0.03 -0.55 8.24 7.81 3iydA1 VAL 282 HA -0.05 0.00 0.38 -0.75 4.13 3.70 3iydA1 VAL 282 HB -0.17 0.05 0.11 -0.04 2.12 2.08 3iydA1 VAL 282 HG13 -0.08 0.01 -0.00 -0.04 0.97 0.85 3iydA1 VAL 282 HG23 -0.08 0.05 0.01 -0.04 0.95 0.88 3iydA1 GLN 283 H -0.10 0.14 -0.37 -0.55 8.47 7.60 3iydA1 GLN 283 HA -0.06 0.06 0.37 -0.75 4.36 3.97 3iydA1 GLN 283 HB2 -0.02 -0.04 0.02 -0.04 2.15 2.06 3iydA1 GLN 283 HB3 -0.10 0.04 0.08 -0.04 2.02 2.00 3iydA1 GLN 283 HG2 -0.04 -0.09 -0.22 -0.04 2.40 2.01 3iydA1 GLN 283 HG3 -0.00 0.01 -0.20 -0.04 2.39 2.17 3iydA1 GLN 283 HE21 0.15 -0.05 0.03 -0.04 6.97 7.06 3iydA1 GLN 283 HE22 0.09 0.25 0.14 -0.04 7.69 8.13 3iydA1 ARG 284 H -0.02 0.14 -0.57 -0.55 8.46 7.45 3iydA1 ARG 284 HA -0.01 0.09 0.58 -0.75 4.34 4.25 3iydA1 ARG 284 HB2 -0.01 0.17 0.06 -0.04 1.90 2.09 3iydA1 ARG 284 HB3 -0.00 -0.18 0.17 -0.04 1.80 1.74 3iydA1 ARG 284 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 3iydA1 ARG 284 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 3iydA1 ARG 284 HD2 0.01 -0.19 -0.15 -0.04 3.22 2.84 3iydA1 ARG 284 HD3 0.01 0.17 0.11 -0.04 3.22 3.47 3iydA1 THR 285 H -0.01 0.12 0.21 -0.55 8.28 8.05 3iydA1 THR 285 HA -0.01 0.30 0.92 -0.75 4.39 4.84 3iydA1 THR 285 HB -0.01 -0.03 0.08 -0.04 4.32 4.32 3iydA1 THR 285 HG23 -0.01 0.06 -0.15 -0.04 1.22 1.08 3iydA1 GLU 286 H -0.01 0.28 0.11 -0.55 8.60 8.44 3iydA1 GLU 286 HA -0.01 0.11 0.55 -0.75 4.29 4.19 3iydA1 GLU 286 HB2 -0.01 -0.00 0.20 -0.04 2.09 2.24 3iydA1 GLU 286 HB3 -0.01 0.05 0.09 -0.04 1.99 2.08 3iydA1 GLU 286 HG2 -0.01 0.01 0.07 -0.04 2.34 2.37 3iydA1 GLU 286 HG3 -0.01 0.02 -0.07 -0.04 2.34 2.24 3iydA1 VAL 287 H -0.01 0.01 -0.70 -0.55 8.24 7.00 3iydA1 VAL 287 HA -0.00 0.26 0.93 -0.75 4.13 4.56 3iydA1 VAL 287 HB -0.00 0.06 0.04 -0.04 2.12 2.18 3iydA1 VAL 287 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.82 3iydA1 VAL 287 HG23 -0.00 -0.00 -0.09 -0.04 0.95 0.82 3iydA1 GLU 288 H -0.00 0.15 0.09 -0.55 8.60 8.29 3iydA1 GLU 288 HA -0.00 0.23 0.84 -0.75 4.29 4.61 3iydA1 GLU 288 HB2 0.00 0.06 0.12 -0.04 2.09 2.23 3iydA1 GLU 288 HB3 -0.00 0.03 0.06 -0.04 1.99 2.04 3iydA1 GLU 288 HG2 -0.00 -0.07 0.21 -0.04 2.34 2.44 3iydA1 GLU 288 HG3 -0.00 0.08 -0.07 -0.04 2.34 2.31 3iydA1 LEU 289 H -0.00 0.15 0.05 -0.55 8.37 8.02 3iydA1 LEU 289 HA -0.00 0.16 0.55 -0.75 4.35 4.30 3iydA1 LEU 289 HB2 -0.01 -0.03 0.03 -0.04 1.64 1.59 3iydA1 LEU 289 HB3 -0.01 0.01 0.08 -0.04 1.64 1.68 3iydA1 LEU 289 HG -0.00 0.16 0.14 -0.04 1.64 1.89 3iydA1 LEU 289 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.79 3iydA1 LEU 289 HD23 -0.00 0.02 0.00 -0.04 0.89 0.87 3iydA1 LEU 290 H -0.00 0.07 -0.63 -0.55 8.37 7.25 3iydA1 LEU 290 HA -0.00 0.09 0.42 -0.75 4.35 4.10 3iydA1 LEU 290 HB2 -0.00 0.12 -0.13 -0.04 1.64 1.58 3iydA1 LEU 290 HB3 -0.00 0.00 -0.04 -0.04 1.64 1.56 3iydA1 LEU 290 HG -0.00 -0.04 -0.19 -0.04 1.64 1.36 3iydA1 LEU 290 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 3iydA1 LEU 290 HD23 -0.00 -0.02 -0.20 -0.04 0.89 0.62 3iydA1 LYS 291 H -0.00 0.16 -0.51 -0.55 8.42 7.52 3iydA1 LYS 291 HA -0.00 0.07 0.39 -0.75 4.32 4.02 3iydA1 LYS 291 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.88 3iydA1 LYS 291 HB3 0.00 0.14 0.08 -0.04 1.79 1.97 3iydA1 LYS 291 HG2 0.00 0.00 -0.15 -0.04 1.46 1.27 3iydA1 LYS 291 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 3iydA1 LYS 291 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 3iydA1 LYS 291 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 3iydA1 LYS 291 HE2 0.00 0.09 0.04 -0.04 2.99 3.08 3iydA1 LYS 291 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 3iydA1 THR 292 H -0.00 0.10 -0.33 -0.55 8.28 7.50 3iydA1 THR 292 HA -0.00 0.13 0.43 -0.75 4.39 4.19 3iydA1 THR 292 HB -0.00 0.00 -0.03 -0.04 4.32 4.25 3iydA1 THR 292 HG23 -0.00 0.02 0.03 -0.04 1.22 1.22 3iydA1 PRO 293 HA -0.00 0.12 0.38 -0.51 4.44 4.43 3iydA1 PRO 293 HB2 -0.00 -0.01 0.14 -0.04 2.28 2.38 3iydA1 PRO 293 HB3 -0.00 0.01 0.17 -0.04 2.02 2.15 3iydA1 PRO 293 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.07 3iydA1 PRO 293 HG3 -0.00 0.10 0.12 -0.04 2.03 2.21 3iydA1 PRO 293 HD2 -0.00 0.06 0.13 -0.04 3.68 3.83 3iydA1 PRO 293 HD3 -0.00 0.25 0.32 -0.04 3.65 4.18 3iydA1 ASN 294 H -0.00 0.30 -0.84 -0.55 8.53 7.44 3iydA1 ASN 294 HA -0.00 0.17 0.75 -0.75 4.76 4.92 3iydA1 ASN 294 HB2 -0.01 -0.03 0.13 -0.04 2.88 2.93 3iydA1 ASN 294 HB3 -0.00 0.04 -0.16 -0.04 2.79 2.62 3iydA1 ASN 294 HD21 -0.01 0.03 -0.09 -0.04 7.03 6.92 3iydA1 ASN 294 HD22 -0.01 0.01 -0.07 -0.04 7.74 7.64 3iydA1 LEU 295 H -0.00 0.35 0.09 -0.55 8.37 8.25 3iydA1 LEU 295 HA -0.01 0.12 0.81 -0.75 4.35 4.53 3iydA1 LEU 295 HB2 -0.00 0.29 0.13 -0.04 1.64 2.01 3iydA1 LEU 295 HB3 -0.01 -0.25 0.19 -0.04 1.64 1.54 3iydA1 LEU 295 HG -0.01 -0.08 -0.35 -0.04 1.64 1.17 3iydA1 LEU 295 HD13 -0.01 0.05 0.01 -0.04 0.93 0.94 3iydA1 LEU 295 HD23 -0.01 0.06 -0.05 -0.04 0.89 0.85 3iydA1 GLY 296 H -0.01 0.27 0.16 -0.55 8.43 8.30 3iydA1 GLY 296 HA2 -0.00 0.22 0.39 -0.51 4.01 4.10 3iydA1 GLY 296 HA3 -0.00 -0.01 0.42 -0.51 4.01 3.91 3iydA1 LYS 297 H -0.00 0.20 0.20 -0.55 8.42 8.26 3iydA1 LYS 297 HA -0.00 0.24 0.84 -0.75 4.32 4.64 3iydA1 LYS 297 HB2 -0.00 0.05 0.11 -0.04 1.87 1.99 3iydA1 LYS 297 HB3 -0.00 0.09 0.08 -0.04 1.79 1.92 3iydA1 LYS 297 HG2 -0.00 -0.02 -0.08 -0.04 1.46 1.32 3iydA1 LYS 297 HG3 -0.00 0.09 0.01 -0.04 1.46 1.52 3iydA1 LYS 297 HD2 -0.00 0.10 0.08 -0.04 1.69 1.82 3iydA1 LYS 297 HD3 -0.00 -0.21 0.22 -0.04 1.68 1.65 3iydA1 LYS 297 HE2 -0.00 -0.04 0.05 -0.04 2.99 2.96 3iydA1 LYS 297 HE3 -0.00 0.06 0.03 -0.04 2.99 3.03 3iydA1 LYS 298 H -0.00 0.12 0.10 -0.55 8.42 8.09 3iydA1 LYS 298 HA -0.00 0.17 0.61 -0.75 4.32 4.34 3iydA1 LYS 298 HB2 -0.00 0.02 0.04 -0.04 1.87 1.89 3iydA1 LYS 298 HB3 -0.00 0.06 0.09 -0.04 1.79 1.90 3iydA1 LYS 298 HG2 -0.00 -0.06 0.06 -0.04 1.46 1.41 3iydA1 LYS 298 HG3 -0.00 0.08 0.03 -0.04 1.46 1.53 3iydA1 LYS 298 HD2 -0.00 0.04 0.03 -0.04 1.69 1.72 3iydA1 LYS 298 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.53 3iydA1 LYS 298 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3iydA1 LYS 298 HE3 -0.00 0.04 0.00 -0.04 2.99 2.99 3iydA1 SER 299 H -0.01 0.07 -0.44 -0.55 8.46 7.54 3iydA1 SER 299 HA -0.01 0.16 0.62 -0.75 4.49 4.51 3iydA1 SER 299 HB2 -0.01 0.02 -0.05 -0.04 3.95 3.87 3iydA1 SER 299 HB3 -0.01 0.05 0.10 -0.04 3.93 4.03 3iydA1 LEU 300 H -0.01 0.11 -0.54 -0.55 8.37 7.39 3iydA1 LEU 300 HA -0.01 0.22 0.90 -0.75 4.35 4.71 3iydA1 LEU 300 HB2 -0.01 0.10 0.14 -0.04 1.64 1.83 3iydA1 LEU 300 HB3 -0.01 0.00 0.05 -0.04 1.64 1.65 3iydA1 LEU 300 HG -0.01 0.04 -0.09 -0.04 1.64 1.55 3iydA1 LEU 300 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 3iydA1 LEU 300 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 3iydA1 THR 301 H -0.01 0.33 0.10 -0.55 8.28 8.15 3iydA1 THR 301 HA -0.01 0.12 0.53 -0.75 4.39 4.28 3iydA1 THR 301 HB -0.01 0.07 0.16 -0.04 4.32 4.50 3iydA1 THR 301 HG23 -0.00 -0.00 0.06 -0.04 1.22 1.23 3iydA1 GLU 302 H -0.01 0.12 -0.36 -0.55 8.60 7.80 3iydA1 GLU 302 HA -0.00 0.14 0.54 -0.75 4.29 4.21 3iydA1 GLU 302 HB2 -0.00 0.13 0.13 -0.04 2.09 2.31 3iydA1 GLU 302 HB3 -0.00 -0.03 0.00 -0.04 1.99 1.91 3iydA1 GLU 302 HG2 -0.00 0.02 0.08 -0.04 2.34 2.40 3iydA1 GLU 302 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.29 3iydA1 ILE 303 H -0.01 0.10 -0.44 -0.55 8.25 7.36 3iydA1 ILE 303 HA -0.01 0.12 0.44 -0.75 4.18 3.98 3iydA1 ILE 303 HB -0.01 0.12 0.09 -0.04 1.89 2.05 3iydA1 ILE 303 HG12 -0.01 0.01 -0.01 -0.04 1.49 1.44 3iydA1 ILE 303 HG13 -0.01 0.05 0.06 -0.04 1.21 1.27 3iydA1 ILE 303 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.76 3iydA1 ILE 303 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.77 3iydA1 LYS 304 H -0.01 0.39 -0.14 -0.55 8.42 8.11 3iydA1 LYS 304 HA -0.01 0.05 0.38 -0.75 4.32 3.98 3iydA1 LYS 304 HB2 -0.01 0.06 0.08 -0.04 1.87 1.97 3iydA1 LYS 304 HB3 -0.01 0.03 0.07 -0.04 1.79 1.83 3iydA1 LYS 304 HG2 -0.01 -0.08 0.06 -0.04 1.46 1.38 3iydA1 LYS 304 HG3 -0.01 0.24 0.14 -0.04 1.46 1.79 3iydA1 LYS 304 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 3iydA1 LYS 304 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 3iydA1 LYS 304 HE2 -0.01 -0.03 -0.16 -0.04 2.99 2.74 3iydA1 LYS 304 HE3 -0.01 0.04 0.04 -0.04 2.99 3.02 3iydA1 ASP 305 H -0.01 0.19 -0.63 -0.55 8.40 7.41 3iydA1 ASP 305 HA -0.00 0.06 0.46 -0.75 4.63 4.39 3iydA1 ASP 305 HB2 -0.00 0.10 0.16 -0.04 2.71 2.93 3iydA1 ASP 305 HB3 -0.00 0.17 0.13 -0.04 2.70 2.96 3iydA1 VAL 306 H -0.00 0.32 -0.17 -0.55 8.24 7.84 3iydA1 VAL 306 HA -0.00 0.09 0.61 -0.75 4.13 4.08 3iydA1 VAL 306 HB -0.00 0.03 0.15 -0.04 2.12 2.26 3iydA1 VAL 306 HG13 0.00 -0.01 0.07 -0.04 0.97 0.99 3iydA1 VAL 306 HG23 -0.00 0.09 0.11 -0.04 0.95 1.11 3iydA1 LEU 307 H -0.01 0.45 -0.10 -0.55 8.37 8.17 3iydA1 LEU 307 HA -0.00 -0.02 0.42 -0.75 4.35 4.00 3iydA1 LEU 307 HB2 -0.01 0.06 0.06 -0.04 1.64 1.70 3iydA1 LEU 307 HB3 -0.01 0.08 -0.11 -0.04 1.64 1.56 3iydA1 LEU 307 HG -0.01 0.20 -0.03 -0.04 1.64 1.77 3iydA1 LEU 307 HD13 -0.02 -0.05 -0.22 -0.04 0.93 0.60 3iydA1 LEU 307 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.74 3iydA1 ALA 308 H -0.00 0.24 -0.69 -0.55 8.40 7.40 3iydA1 ALA 308 HA -0.01 0.09 0.43 -0.75 4.34 4.10 3iydA1 ALA 308 HB3 -0.00 0.05 0.09 -0.04 1.41 1.51 3iydA1 SER 309 H -0.00 0.33 -0.21 -0.55 8.46 8.03 3iydA1 SER 309 HA 0.00 0.10 0.57 -0.75 4.49 4.41 3iydA1 SER 309 HB2 0.00 -0.04 0.06 -0.04 3.95 3.94 3iydA1 SER 309 HB3 0.00 -0.03 0.10 -0.04 3.93 3.96 3iydA1 ARG 310 H 0.00 0.18 -0.14 -0.55 8.46 7.95 3iydA1 ARG 310 HA 0.01 0.07 0.49 -0.75 4.34 4.16 3iydA1 ARG 310 HB2 -0.00 -0.02 0.09 -0.04 1.90 1.93 3iydA1 ARG 310 HB3 0.01 -0.03 0.01 -0.04 1.80 1.74 3iydA1 ARG 310 HG2 0.01 0.10 0.03 -0.04 1.67 1.77 3iydA1 ARG 310 HG3 0.01 -0.04 -0.04 -0.04 1.67 1.55 3iydA1 ARG 310 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 3iydA1 ARG 310 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 3iydA1 GLY 311 H -0.00 0.35 -0.29 -0.55 8.43 7.93 3iydA1 GLY 311 HA2 -0.01 0.05 0.22 -0.51 4.01 3.76 3iydA1 GLY 311 HA3 -0.00 0.10 0.68 -0.51 4.01 4.28 3iydA1 LEU 312 H -0.01 0.33 0.11 -0.55 8.37 8.25 3iydA1 LEU 312 HA -0.02 0.21 0.88 -0.75 4.35 4.66 3iydA1 LEU 312 HB2 -0.02 -0.06 -0.01 -0.04 1.64 1.52 3iydA1 LEU 312 HB3 -0.04 -0.04 0.00 -0.04 1.64 1.52 3iydA1 LEU 312 HG -0.04 -0.04 -0.10 -0.04 1.64 1.42 3iydA1 LEU 312 HD13 -0.04 0.05 -0.07 -0.04 0.93 0.83 3iydA1 LEU 312 HD23 -0.01 -0.04 -0.43 -0.04 0.89 0.38 3iydA1 SER 313 H -0.04 0.30 0.12 -0.55 8.46 8.30 3iydA1 SER 313 HA -0.02 0.01 0.46 -0.75 4.49 4.18 3iydA1 SER 313 HB2 -0.02 0.16 -0.23 -0.04 3.95 3.81 3iydA1 SER 313 HB3 -0.02 0.02 -0.19 -0.04 3.93 3.69 3iydA1 LEU 314 H -0.02 0.07 0.11 -0.55 8.37 7.98 3iydA1 LEU 314 HA -0.04 0.10 0.54 -0.75 4.35 4.20 3iydA1 LEU 314 HB2 -0.02 -0.05 0.16 -0.04 1.64 1.69 3iydA1 LEU 314 HB3 -0.02 0.07 0.09 -0.04 1.64 1.73 3iydA1 LEU 314 HG -0.02 -0.06 0.06 -0.04 1.64 1.58 3iydA1 LEU 314 HD13 -0.01 -0.03 -0.00 -0.04 0.93 0.84 3iydA1 LEU 314 HD23 -0.03 0.03 -0.09 -0.04 0.89 0.77 3iydA1 GLY 315 H -0.04 0.35 0.33 -0.55 8.43 8.52 3iydA1 GLY 315 HA2 -0.02 0.04 0.33 -0.51 4.01 3.84 3iydA1 GLY 315 HA3 -0.02 0.08 0.81 -0.51 4.01 4.37 3iydA1 MET 316 H -0.05 0.18 0.18 -0.55 8.47 8.24 3iydA1 MET 316 HA -0.03 0.11 0.91 -0.75 4.52 4.76 3iydA1 MET 316 HB2 -0.05 -0.02 0.09 -0.04 2.15 2.13 3iydA1 MET 316 HB3 -0.04 0.05 0.05 -0.04 2.03 2.04 3iydA1 MET 316 HG2 -0.03 0.03 -0.09 -0.04 2.63 2.50 3iydA1 MET 316 HG3 -0.03 0.03 -0.55 -0.04 2.56 1.97 3iydA1 MET 316 HE3 -0.02 0.00 -0.15 -0.04 2.10 1.89 3iydA1 ARG 317 H -0.03 0.09 0.12 -0.55 8.46 8.09 3iydA1 ARG 317 HA -0.04 0.08 0.46 -0.75 4.34 4.09 3iydA1 ARG 317 HB2 -0.00 0.02 0.13 -0.04 1.90 2.01 3iydA1 ARG 317 HB3 -0.01 0.00 0.11 -0.04 1.80 1.85 3iydA1 ARG 317 HG2 -0.01 0.00 -0.25 -0.04 1.67 1.38 3iydA1 ARG 317 HG3 -0.00 0.01 -0.03 -0.04 1.67 1.60 3iydA1 ARG 317 HD2 -0.01 0.02 0.06 -0.04 3.22 3.26 3iydA1 ARG 317 HD3 -0.02 -0.11 0.16 -0.04 3.22 3.21 3iydA1 LEU 318 H -0.02 0.19 0.21 -0.55 8.37 8.20 3iydA1 LEU 318 HA -0.04 0.19 0.89 -0.75 4.35 4.64 3iydA1 LEU 318 HB2 -0.09 -0.01 0.00 -0.04 1.64 1.50 3iydA1 LEU 318 HB3 -0.13 0.01 0.00 -0.04 1.64 1.48 3iydA1 LEU 318 HG -0.20 0.04 -0.25 -0.04 1.64 1.19 3iydA1 LEU 318 HD13 -0.80 -0.02 0.02 -0.04 0.93 0.09 3iydA1 LEU 318 HD23 -0.24 0.06 -0.05 -0.04 0.89 0.62 3iydA1 GLU 319 H 0.10 0.22 0.14 -0.55 8.60 8.51 3iydA1 GLU 319 HA 0.13 0.18 0.94 -0.75 4.29 4.78 3iydA1 GLU 319 HB2 0.26 0.01 0.04 -0.04 2.09 2.36 3iydA1 GLU 319 HB3 0.12 0.05 -0.07 -0.04 1.99 2.05 3iydA1 GLU 319 HG2 0.14 -0.03 0.07 -0.04 2.34 2.48 3iydA1 GLU 319 HG3 0.33 -0.02 -0.05 -0.04 2.34 2.56 3iydA1 ASN 320 H 0.12 0.16 0.11 -0.55 8.53 8.38 3iydA1 ASN 320 HA 0.02 0.06 0.27 -0.75 4.76 4.36 3iydA1 ASN 320 HB2 -0.02 0.11 -0.09 -0.04 2.88 2.84 3iydA1 ASN 320 HB3 -0.11 0.00 0.15 -0.04 2.79 2.80 3iydA1 ASN 320 HD21 -1.11 0.01 -0.05 -0.04 7.03 5.84 3iydA1 ASN 320 HD22 -0.72 -0.02 -0.05 -0.04 7.74 6.91 3iydA1 TRP 321 H 0.21 0.12 -0.24 -0.55 7.97 7.51 3iydA1 TRP 321 HA -0.06 0.06 0.61 -0.75 4.62 4.48 3iydA1 TRP 321 HB2 -0.02 0.05 -0.34 -0.04 3.23 2.88 3iydA1 TRP 321 HB3 -0.01 -0.01 -0.16 -0.04 3.23 3.01 3iydA1 TRP 321 HD1 -0.01 0.03 -0.27 -0.04 7.22 6.93 3iydA1 TRP 321 HE1 0.01 -0.01 -0.16 -0.04 10.20 9.99 3iydA1 TRP 321 HE3 -0.05 0.09 -0.13 -0.04 7.59 7.45 3iydA1 TRP 321 HZ2 0.04 -0.13 -0.08 -0.04 7.44 7.23 3iydA1 TRP 321 HZ3 -0.08 0.01 -0.22 -0.04 7.13 6.81 3iydA1 TRP 321 HH2 -0.05 -0.03 0.02 -0.04 7.19 7.09 3iydA1 PRO 322 HA -2.04 0.03 0.33 -0.51 4.44 2.25 3iydA1 PRO 322 HB2 -0.44 0.09 -0.10 -0.04 2.28 1.80 3iydA1 PRO 322 HB3 -0.82 -0.02 0.03 -0.04 2.02 1.17 3iydA1 PRO 322 HG2 -0.16 0.01 0.04 -0.04 2.03 1.88 3iydA1 PRO 322 HG3 -0.17 0.00 0.01 -0.04 2.03 1.83 3iydA1 PRO 322 HD2 -0.11 0.06 0.21 -0.04 3.68 3.80 3iydA1 PRO 322 HD3 0.02 0.14 0.31 -0.04 3.65 4.08 3iydA1 PRO 323 HA -0.25 0.19 0.42 -0.51 4.44 4.29 3iydA1 PRO 323 HB2 -0.29 -0.11 0.22 -0.04 2.28 2.05 3iydA1 PRO 323 HB3 -0.29 0.04 0.18 -0.04 2.02 1.91 3iydA1 PRO 323 HG2 -0.71 0.07 -0.06 -0.04 2.03 1.29 3iydA1 PRO 323 HG3 -0.85 0.07 0.09 -0.04 2.03 1.29 3iydA1 PRO 323 HD2 -1.86 0.02 0.16 -0.04 3.68 1.96 3iydA1 PRO 323 HD3 -1.71 0.14 0.15 -0.04 3.65 2.19 3iydA1 ALA 324 H -0.18 0.09 0.13 -0.55 8.40 7.88 3iydA1 ALA 324 HA -0.13 0.03 0.46 -0.75 4.34 3.95 3iydA1 ALA 324 HB3 -0.09 0.01 0.13 -0.04 1.41 1.42 3iydA1 SER 325 H -0.12 0.09 0.14 -0.55 8.46 8.02 3iydA1 SER 325 HA -0.10 0.21 0.82 -0.75 4.49 4.66 3iydA1 SER 325 HB2 -0.11 0.03 0.04 -0.04 3.95 3.86 3iydA1 SER 325 HB3 -0.10 -0.13 0.13 -0.04 3.93 3.79 3iydA1 ILE 326 H -0.07 0.16 0.02 -0.55 8.25 7.81 3iydA1 ILE 326 HA -0.04 0.25 0.89 -0.75 4.18 4.52 3iydA1 ILE 326 HB -0.03 0.02 0.15 -0.04 1.89 1.99 3iydA1 ILE 326 HG12 -0.03 0.02 0.03 -0.04 1.49 1.46 3iydA1 ILE 326 HG13 -0.05 -0.07 0.05 -0.04 1.21 1.11 3iydA1 ILE 326 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.80 3iydA1 ILE 326 HD13 -0.04 0.00 -0.00 -0.04 0.88 0.80 3iydA1 ALA 327 H -0.05 0.16 -0.26 -0.55 8.40 7.71 3iydA1 ALA 327 HA -0.04 -0.05 0.34 -0.75 4.34 3.83 3iydA1 ALA 327 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 3iydA1 ASP 328 H -0.02 0.02 0.14 -0.55 8.40 7.99 3iydA1 ASP 328 HA -0.02 0.18 0.42 -0.75 4.63 4.46 3iydA1 ASP 328 HB2 -0.02 0.05 0.10 -0.04 2.71 2.80 3iydA1 ASP 328 HB3 -0.01 -0.02 0.12 -0.04 2.70 2.75