============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 7 0.840 242.128 -8.264 4.025 -99.200 -91.000 PHE 27 1.000 237.958 0.625 11.299 -99.200 -91.000 TRP 32 1.040 246.398 11.842 7.979 -99.200 -91.000 TRP6 32 1.020 245.104 13.811 7.864 -99.200 -91.000 PHE 35 1.000 240.490 5.778 0.304 -99.200 -91.000 HIS 65 0.900 248.272 3.636 -13.714 -99.200 -91.000 PHE 72 1.000 250.970 -6.016 4.822 -99.200 -91.000 PHE 74 1.000 249.752 -12.371 12.725 -99.200 -91.000 HIS 84 0.900 247.648 -7.892 -5.602 -99.200 -91.000 PHE 86 1.000 244.562 -1.663 -8.987 -99.200 -91.000 TRP 105 1.040 239.952 15.237 -1.571 -99.200 -91.000 TRP6 105 1.020 239.686 14.964 -3.900 -99.200 -91.000 PHE 106 1.000 245.928 17.369 4.116 -99.200 -91.000 PHE 113 1.000 254.850 8.817 2.934 -99.200 -91.000 TRP 117 1.040 248.794 -0.204 8.963 -99.200 -91.000 TRP6 117 1.020 248.466 -2.172 7.703 -99.200 -91.000 TYR 122 0.840 259.648 0.026 4.847 -99.200 -91.000 TRP 123 1.040 252.484 1.322 0.459 -99.200 -91.000 TRP6 123 1.020 250.747 2.424 -0.700 -99.200 -91.000 PHE 124 1.000 252.046 6.946 0.626 -99.200 -91.000 PHE 133 1.000 257.181 -1.890 -3.306 -99.200 -91.000 HIS 134 0.900 255.169 -8.669 -4.179 -99.200 -91.000 TYR 136 0.840 255.924 -12.075 2.264 -99.200 -91.000 PHE 137 1.000 256.844 -3.980 3.483 -99.200 -91.000 PHE 139 1.000 252.821 -5.562 9.270 -99.200 -91.000 TYR 148 0.840 263.103 -3.012 5.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iryA1 MET 1 HA -0.00 -0.09 0.24 -0.75 4.52 3.91 1iryA1 MET 1 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.15 1iryA1 MET 1 HB3 0.00 -0.01 0.02 -0.04 2.03 2.00 1iryA1 MET 1 HG2 0.00 0.03 -0.06 -0.04 2.63 2.56 1iryA1 MET 1 HG3 0.00 -0.01 0.03 -0.04 2.56 2.54 1iryA1 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1iryA1 GLY 2 H 0.00 0.18 0.15 -0.55 8.43 8.22 1iryA1 GLY 2 HA2 0.00 0.12 0.53 -0.51 4.01 4.16 1iryA1 GLY 2 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 1iryA1 ALA 3 H 0.01 0.33 0.21 -0.55 8.40 8.40 1iryA1 ALA 3 HA 0.02 0.07 0.42 -0.75 4.34 4.09 1iryA1 ALA 3 HB3 0.02 0.01 -0.00 -0.04 1.41 1.39 1iryA1 SER 4 H 0.04 0.03 0.17 -0.55 8.46 8.15 1iryA1 SER 4 HA 0.06 -0.12 0.33 -0.75 4.49 4.00 1iryA1 SER 4 HB2 0.05 0.01 -0.02 -0.04 3.95 3.95 1iryA1 SER 4 HB3 0.04 0.08 -0.38 -0.04 3.93 3.62 1iryA1 ARG 5 H 0.06 0.63 0.17 -0.55 8.46 8.77 1iryA1 ARG 5 HA 0.13 0.09 0.45 -0.75 4.34 4.26 1iryA1 ARG 5 HB2 0.02 0.23 0.41 -0.04 1.90 2.52 1iryA1 ARG 5 HB3 0.19 -0.03 0.06 -0.04 1.80 1.98 1iryA1 ARG 5 HG2 0.05 -0.08 0.02 -0.04 1.67 1.62 1iryA1 ARG 5 HG3 0.01 0.02 0.03 -0.04 1.67 1.68 1iryA1 ARG 5 HD2 0.28 -0.01 -0.04 -0.04 3.22 3.41 1iryA1 ARG 5 HD3 0.22 0.03 -0.02 -0.04 3.22 3.41 1iryA1 LEU 6 H 0.09 0.33 0.39 -0.55 8.37 8.63 1iryA1 LEU 6 HA 0.14 0.13 0.88 -0.75 4.35 4.75 1iryA1 LEU 6 HB2 0.04 0.11 0.25 -0.04 1.64 1.99 1iryA1 LEU 6 HB3 -0.01 -0.09 0.29 -0.04 1.64 1.80 1iryA1 LEU 6 HG 0.09 0.09 0.19 -0.04 1.64 1.97 1iryA1 LEU 6 HD13 0.00 -0.01 0.07 -0.04 0.93 0.95 1iryA1 LEU 6 HD23 -0.08 -0.04 -0.05 -0.04 0.89 0.68 1iryA1 TYR 7 H 0.23 0.57 0.26 -0.55 8.29 8.81 1iryA1 TYR 7 HA -0.03 0.16 1.02 -0.75 4.56 4.95 1iryA1 TYR 7 HB2 -0.07 0.01 -0.08 -0.04 3.06 2.88 1iryA1 TYR 7 HB3 -0.07 -0.04 0.05 -0.04 2.98 2.88 1iryA1 TYR 7 HD2 -0.06 -0.04 -0.63 -0.04 7.15 6.38 1iryA1 TYR 7 HE2 -0.06 -0.01 -0.13 -0.04 6.85 6.61 1iryA1 THR 8 H 0.10 0.17 0.33 -0.55 8.28 8.33 1iryA1 THR 8 HA 0.10 0.13 1.07 -0.75 4.39 4.93 1iryA1 THR 8 HB 0.08 -0.06 0.12 -0.04 4.32 4.43 1iryA1 THR 8 HG23 0.01 -0.05 -0.17 -0.04 1.22 0.97 1iryA1 LEU 9 H 0.08 0.22 0.16 -0.55 8.37 8.29 1iryA1 LEU 9 HA -0.01 0.08 0.46 -0.75 4.35 4.13 1iryA1 LEU 9 HB2 -0.15 0.03 -0.36 -0.04 1.64 1.13 1iryA1 LEU 9 HB3 -0.31 -0.06 0.15 -0.04 1.64 1.39 1iryA1 LEU 9 HG -0.10 0.05 -0.09 -0.04 1.64 1.46 1iryA1 LEU 9 HD13 -0.70 -0.02 -0.13 -0.04 0.93 0.04 1iryA1 LEU 9 HD23 0.07 -0.04 -0.30 -0.04 0.89 0.58 1iryA1 VAL 10 H 0.09 0.45 0.07 -0.55 8.24 8.30 1iryA1 VAL 10 HA 0.17 0.44 1.23 -0.75 4.13 5.21 1iryA1 VAL 10 HB 0.14 -0.05 -0.00 -0.04 2.12 2.16 1iryA1 VAL 10 HG13 0.29 -0.04 0.25 -0.04 0.97 1.43 1iryA1 VAL 10 HG23 0.22 -0.03 -0.18 -0.04 0.95 0.92 1iryA1 LEU 11 H 0.15 0.90 0.47 -0.55 8.37 9.33 1iryA1 LEU 11 HA -0.07 0.18 1.02 -0.75 4.35 4.72 1iryA1 LEU 11 HB2 0.28 0.01 0.05 -0.04 1.64 1.94 1iryA1 LEU 11 HB3 -0.02 0.01 0.05 -0.04 1.64 1.63 1iryA1 LEU 11 HG 0.27 -0.08 -0.10 -0.04 1.64 1.69 1iryA1 LEU 11 HD13 -0.20 -0.00 -0.09 -0.04 0.93 0.60 1iryA1 LEU 11 HD23 -0.07 0.01 -0.02 -0.04 0.89 0.77 1iryA1 VAL 12 H 0.04 0.31 0.11 -0.55 8.24 8.14 1iryA1 VAL 12 HA 0.01 0.12 0.59 -0.75 4.13 4.09 1iryA1 VAL 12 HB -0.17 -0.01 0.19 -0.04 2.12 2.10 1iryA1 VAL 12 HG13 -0.13 0.02 -0.23 -0.04 0.97 0.60 1iryA1 VAL 12 HG23 0.13 -0.02 -0.12 -0.04 0.95 0.90 1iryA1 LEU 13 H -0.03 0.51 0.04 -0.55 8.37 8.34 1iryA1 LEU 13 HA -0.08 0.02 0.88 -0.75 4.35 4.41 1iryA1 LEU 13 HB2 -0.16 -0.11 -0.05 -0.04 1.64 1.27 1iryA1 LEU 13 HB3 -0.11 0.06 0.09 -0.04 1.64 1.64 1iryA1 LEU 13 HG -0.13 0.03 -0.15 -0.04 1.64 1.35 1iryA1 LEU 13 HD13 -0.04 0.01 -0.18 -0.04 0.93 0.69 1iryA1 LEU 13 HD23 -0.14 -0.04 -0.10 -0.04 0.89 0.57 1iryA1 GLN 14 H -0.04 0.76 0.49 -0.55 8.47 9.13 1iryA1 GLN 14 HA -0.02 0.25 0.89 -0.75 4.36 4.72 1iryA1 GLN 14 HB2 0.00 0.11 0.17 -0.04 2.15 2.40 1iryA1 GLN 14 HB3 0.02 -0.14 0.05 -0.04 2.02 1.90 1iryA1 GLN 14 HG2 -0.00 0.08 0.07 -0.04 2.40 2.50 1iryA1 GLN 14 HG3 0.00 0.01 -0.03 -0.04 2.39 2.33 1iryA1 GLN 14 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.94 1iryA1 GLN 14 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.66 1iryA1 PRO 15 HA -0.01 0.13 0.33 -0.51 4.44 4.39 1iryA1 PRO 15 HB2 -0.00 0.01 0.23 -0.04 2.28 2.48 1iryA1 PRO 15 HB3 -0.01 0.09 0.14 -0.04 2.02 2.20 1iryA1 PRO 15 HG2 0.00 0.00 0.02 -0.04 2.03 2.01 1iryA1 PRO 15 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 1iryA1 PRO 15 HD2 -0.00 0.06 0.20 -0.04 3.68 3.89 1iryA1 PRO 15 HD3 -0.02 0.21 0.19 -0.04 3.65 3.99 1iryA1 GLN 16 H 0.01 0.52 -0.88 -0.55 8.47 7.58 1iryA1 GLN 16 HA 0.02 0.09 0.57 -0.75 4.36 4.29 1iryA1 GLN 16 HB2 0.04 -0.06 -0.21 -0.04 2.15 1.88 1iryA1 GLN 16 HB3 0.05 -0.01 -0.08 -0.04 2.02 1.94 1iryA1 GLN 16 HG2 0.02 0.27 0.26 -0.04 2.40 2.91 1iryA1 GLN 16 HG3 0.02 -0.03 -0.09 -0.04 2.39 2.26 1iryA1 GLN 16 HE21 0.02 0.05 0.05 -0.04 6.97 7.05 1iryA1 GLN 16 HE22 0.02 -0.03 0.02 -0.04 7.69 7.65 1iryA1 ARG 17 H 0.04 0.11 0.14 -0.55 8.46 8.20 1iryA1 ARG 17 HA 0.07 -0.02 1.02 -0.75 4.34 4.65 1iryA1 ARG 17 HB2 0.15 0.15 0.12 -0.04 1.90 2.28 1iryA1 ARG 17 HB3 0.12 -0.01 -0.07 -0.04 1.80 1.80 1iryA1 ARG 17 HG2 0.17 0.02 -0.10 -0.04 1.67 1.72 1iryA1 ARG 17 HG3 0.10 -0.16 0.03 -0.04 1.67 1.60 1iryA1 ARG 17 HD2 0.08 0.06 -0.32 -0.04 3.22 3.00 1iryA1 ARG 17 HD3 0.52 0.01 -0.10 -0.04 3.22 3.61 1iryA1 VAL 18 H 0.05 0.67 0.10 -0.55 8.24 8.51 1iryA1 VAL 18 HA -0.09 0.24 1.03 -0.75 4.13 4.55 1iryA1 VAL 18 HB -0.01 0.02 -0.18 -0.04 2.12 1.90 1iryA1 VAL 18 HG13 0.06 -0.01 -0.28 -0.04 0.97 0.70 1iryA1 VAL 18 HG23 -0.03 -0.01 -0.29 -0.04 0.95 0.57 1iryA1 LEU 19 H -0.19 0.27 -0.02 -0.55 8.37 7.89 1iryA1 LEU 19 HA -0.36 0.28 0.97 -0.75 4.35 4.49 1iryA1 LEU 19 HB2 -1.26 0.05 -0.09 -0.04 1.64 0.30 1iryA1 LEU 19 HB3 -0.38 -0.07 0.15 -0.04 1.64 1.30 1iryA1 LEU 19 HG 0.02 -0.04 -0.31 -0.04 1.64 1.26 1iryA1 LEU 19 HD13 -0.41 0.01 -0.22 -0.04 0.93 0.27 1iryA1 LEU 19 HD23 -0.48 0.00 -0.11 -0.04 0.89 0.26 1iryA1 LEU 20 H -0.04 0.58 0.22 -0.55 8.37 8.57 1iryA1 LEU 20 HA -0.06 0.16 0.91 -0.75 4.35 4.61 1iryA1 LEU 20 HB2 0.06 0.08 0.05 -0.04 1.64 1.78 1iryA1 LEU 20 HB3 0.31 0.01 -0.09 -0.04 1.64 1.82 1iryA1 LEU 20 HG 0.05 -0.05 -0.35 -0.04 1.64 1.25 1iryA1 LEU 20 HD13 0.03 0.02 -0.19 -0.04 0.93 0.75 1iryA1 LEU 20 HD23 0.10 0.03 -0.23 -0.04 0.89 0.74 1iryA1 GLY 21 H -0.02 0.41 0.22 -0.55 8.43 8.49 1iryA1 GLY 21 HA2 0.30 0.03 0.68 -0.51 4.01 4.51 1iryA1 GLY 21 HA3 0.40 0.07 0.29 -0.51 4.01 4.26 1iryA1 MET 22 H 0.17 0.44 0.01 -0.55 8.47 8.54 1iryA1 MET 22 HA -0.01 0.56 1.02 -0.75 4.52 5.33 1iryA1 MET 22 HB2 -0.17 -0.11 -0.21 -0.04 2.15 1.62 1iryA1 MET 22 HB3 -0.04 0.26 0.10 -0.04 2.03 2.31 1iryA1 MET 22 HG2 -0.21 0.13 -0.25 -0.04 2.63 2.25 1iryA1 MET 22 HG3 -0.35 -0.11 0.00 -0.04 2.56 2.06 1iryA1 MET 22 HE3 -2.31 0.06 -0.38 -0.04 2.10 -0.57 1iryA1 LYS 23 H -0.11 0.37 0.25 -0.55 8.42 8.37 1iryA1 LYS 23 HA -0.11 0.27 0.72 -0.75 4.32 4.44 1iryA1 LYS 23 HB2 -0.16 0.16 -0.45 -0.04 1.87 1.38 1iryA1 LYS 23 HB3 -0.23 -0.22 -0.51 -0.04 1.79 0.79 1iryA1 LYS 23 HG2 -0.28 0.25 0.02 -0.04 1.46 1.41 1iryA1 LYS 23 HG3 -0.25 0.10 -0.13 -0.04 1.46 1.14 1iryA1 LYS 23 HD2 -2.17 0.04 -0.07 -0.04 1.69 -0.55 1iryA1 LYS 23 HD3 -0.78 -0.22 -0.53 -0.04 1.68 0.11 1iryA1 LYS 23 HE2 -0.41 -0.24 -0.74 -0.04 2.99 1.57 1iryA1 LYS 23 HE3 -0.37 0.34 0.03 -0.04 2.99 2.94 1iryA1 LYS 24 H -0.11 0.39 -0.08 -0.55 8.42 8.07 1iryA1 LYS 24 HA -0.08 0.15 0.63 -0.75 4.32 4.27 1iryA1 LYS 24 HB2 -0.06 0.11 -0.17 -0.04 1.87 1.71 1iryA1 LYS 24 HB3 -0.05 -0.02 -0.04 -0.04 1.79 1.64 1iryA1 LYS 24 HG2 -0.03 -0.06 -0.08 -0.04 1.46 1.25 1iryA1 LYS 24 HG3 -0.04 -0.02 -0.32 -0.04 1.46 1.03 1iryA1 LYS 24 HD2 -0.02 0.16 -0.41 -0.04 1.69 1.38 1iryA1 LYS 24 HD3 -0.02 -0.13 -0.09 -0.04 1.68 1.40 1iryA1 LYS 24 HE2 -0.01 -0.13 -0.07 -0.04 2.99 2.74 1iryA1 LYS 24 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.88 1iryA1 ARG 25 H -0.13 0.13 -0.01 -0.55 8.46 7.90 1iryA1 ARG 25 HA -0.07 0.02 0.46 -0.75 4.34 3.99 1iryA1 ARG 25 HB2 -0.04 -0.03 0.03 -0.04 1.90 1.81 1iryA1 ARG 25 HB3 -0.04 0.20 0.05 -0.04 1.80 1.97 1iryA1 ARG 25 HG2 -0.06 -0.04 0.16 -0.04 1.67 1.69 1iryA1 ARG 25 HG3 -0.03 -0.03 -0.01 -0.04 1.67 1.56 1iryA1 ARG 25 HD2 -0.04 0.12 -0.52 -0.04 3.22 2.73 1iryA1 ARG 25 HD3 -0.06 0.01 0.01 -0.04 3.22 3.14 1iryA1 GLY 26 H -0.07 0.18 0.07 -0.55 8.43 8.06 1iryA1 GLY 26 HA2 -0.00 0.07 0.33 -0.51 4.01 3.89 1iryA1 GLY 26 HA3 -0.17 0.17 0.83 -0.51 4.01 4.33 1iryA1 PHE 27 H -0.72 0.24 0.01 -0.55 8.34 7.32 1iryA1 PHE 27 HA 0.03 0.18 0.84 -0.75 4.62 4.91 1iryA1 PHE 27 HB2 0.04 0.05 0.14 -0.04 3.15 3.34 1iryA1 PHE 27 HB3 0.03 0.01 0.06 -0.04 3.06 3.12 1iryA1 PHE 27 HD2 0.01 0.01 0.09 -0.04 7.28 7.35 1iryA1 PHE 27 HE2 0.01 0.02 0.02 -0.04 7.38 7.40 1iryA1 PHE 27 HZ 0.02 0.02 0.00 -0.04 7.32 7.32 1iryA1 GLY 28 H 0.01 0.19 -0.12 -0.55 8.43 7.97 1iryA1 GLY 28 HA2 0.03 0.07 0.18 -0.51 4.01 3.78 1iryA1 GLY 28 HA3 0.01 0.30 0.92 -0.51 4.01 4.73 1iryA1 ALA 29 H -0.07 -0.06 -0.17 -0.55 8.40 7.56 1iryA1 ALA 29 HA -0.13 0.12 -0.22 -0.75 4.34 3.36 1iryA1 ALA 29 HB3 -0.07 0.01 -0.21 -0.04 1.41 1.10 1iryA1 GLY 30 H -0.17 0.34 0.49 -0.55 8.43 8.54 1iryA1 GLY 30 HA2 -0.28 -0.01 0.32 -0.51 4.01 3.53 1iryA1 GLY 30 HA3 -0.16 0.13 0.91 -0.51 4.01 4.38 1iryA1 ARG 31 H -0.21 0.38 0.36 -0.55 8.46 8.44 1iryA1 ARG 31 HA -0.35 0.08 1.01 -0.75 4.34 4.32 1iryA1 ARG 31 HB2 -0.04 -0.09 0.05 -0.04 1.90 1.78 1iryA1 ARG 31 HB3 0.03 0.20 -0.02 -0.04 1.80 1.97 1iryA1 ARG 31 HG2 0.06 -0.04 -0.13 -0.04 1.67 1.52 1iryA1 ARG 31 HG3 -0.03 0.03 0.04 -0.04 1.67 1.68 1iryA1 ARG 31 HD2 -0.00 -0.03 -0.18 -0.04 3.22 2.97 1iryA1 ARG 31 HD3 -0.06 -0.02 -0.66 -0.04 3.22 2.43 1iryA1 TRP 32 H -0.11 0.16 0.27 -0.55 7.97 7.74 1iryA1 TRP 32 HA 0.05 0.38 0.67 -0.75 4.62 4.96 1iryA1 TRP 32 HB2 0.08 -0.08 -0.14 -0.04 3.23 3.05 1iryA1 TRP 32 HB3 0.09 -0.03 -0.22 -0.04 3.23 3.03 1iryA1 TRP 32 HD1 0.06 0.04 0.10 -0.04 7.22 7.38 1iryA1 TRP 32 HE1 0.04 -0.05 0.06 -0.04 10.20 10.21 1iryA1 TRP 32 HE3 0.13 0.06 -0.11 -0.04 7.59 7.62 1iryA1 TRP 32 HZ2 0.09 -0.02 -0.01 -0.04 7.44 7.46 1iryA1 TRP 32 HZ3 0.18 0.02 -0.07 -0.04 7.13 7.21 1iryA1 TRP 32 HH2 0.31 -0.01 -0.04 -0.04 7.19 7.42 1iryA1 ASN 33 H 0.18 0.32 0.29 -0.55 8.53 8.77 1iryA1 ASN 33 HA 0.13 -0.08 0.42 -0.75 4.76 4.48 1iryA1 ASN 33 HB2 -0.03 -0.17 0.13 -0.04 2.88 2.76 1iryA1 ASN 33 HB3 0.07 0.25 0.07 -0.04 2.79 3.13 1iryA1 ASN 33 HD21 0.03 0.08 -0.21 -0.04 7.03 6.89 1iryA1 ASN 33 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.69 1iryA1 GLY 34 H 0.10 0.03 0.12 -0.55 8.43 8.13 1iryA1 GLY 34 HA2 -0.49 0.11 0.50 -0.51 4.01 3.62 1iryA1 GLY 34 HA3 -0.02 -0.04 0.26 -0.51 4.01 3.69 1iryA1 PHE 35 H -0.41 0.57 0.33 -0.55 8.34 8.28 1iryA1 PHE 35 HA 0.02 0.22 0.90 -0.75 4.62 5.02 1iryA1 PHE 35 HB2 0.02 -0.08 0.26 -0.04 3.15 3.31 1iryA1 PHE 35 HB3 0.02 0.09 0.13 -0.04 3.06 3.26 1iryA1 PHE 35 HD2 0.03 0.01 0.04 -0.04 7.28 7.32 1iryA1 PHE 35 HE2 0.01 -0.08 -0.05 -0.04 7.38 7.21 1iryA1 PHE 35 HZ -0.04 -0.01 -0.19 -0.04 7.32 7.03 1iryA1 GLY 36 H 0.04 0.27 0.10 -0.55 8.43 8.29 1iryA1 GLY 36 HA2 0.04 0.07 0.49 -0.51 4.01 4.11 1iryA1 GLY 36 HA3 -0.01 0.07 0.34 -0.51 4.01 3.90 1iryA1 GLY 37 H 0.05 0.08 0.21 -0.55 8.43 8.23 1iryA1 GLY 37 HA2 -0.02 0.13 0.61 -0.51 4.01 4.23 1iryA1 GLY 37 HA3 -0.04 0.15 0.20 -0.51 4.01 3.82 1iryA1 LYS 38 H -0.30 0.17 0.12 -0.55 8.42 7.86 1iryA1 LYS 38 HA -0.88 0.19 0.79 -0.75 4.32 3.67 1iryA1 LYS 38 HB2 -0.71 0.10 -0.01 -0.04 1.87 1.21 1iryA1 LYS 38 HB3 -1.57 -0.01 0.02 -0.04 1.79 0.19 1iryA1 LYS 38 HG2 -0.26 -0.06 0.08 -0.04 1.46 1.19 1iryA1 LYS 38 HG3 -0.24 -0.00 -0.27 -0.04 1.46 0.91 1iryA1 LYS 38 HD2 -0.16 0.01 -0.04 -0.04 1.69 1.46 1iryA1 LYS 38 HD3 -0.10 0.00 -0.03 -0.04 1.68 1.51 1iryA1 LYS 38 HE2 -0.08 -0.03 -0.08 -0.04 2.99 2.76 1iryA1 LYS 38 HE3 -0.14 0.06 -0.14 -0.04 2.99 2.72 1iryA1 VAL 39 H -0.26 0.63 0.29 -0.55 8.24 8.35 1iryA1 VAL 39 HA -0.12 -0.09 0.46 -0.75 4.13 3.63 1iryA1 VAL 39 HB -0.09 0.06 0.22 -0.04 2.12 2.28 1iryA1 VAL 39 HG13 -0.07 -0.06 -0.26 -0.04 0.97 0.54 1iryA1 VAL 39 HG23 -0.09 0.01 -0.05 -0.04 0.95 0.77 1iryA1 GLN 40 H -0.09 0.08 0.15 -0.55 8.47 8.06 1iryA1 GLN 40 HA -0.08 0.09 0.24 -0.75 4.36 3.86 1iryA1 GLN 40 HB2 -0.06 -0.07 -0.01 -0.04 2.15 1.96 1iryA1 GLN 40 HB3 -0.05 0.04 -0.07 -0.04 2.02 1.89 1iryA1 GLN 40 HG2 -0.07 0.06 0.03 -0.04 2.40 2.38 1iryA1 GLN 40 HG3 -0.05 0.01 -0.00 -0.04 2.39 2.30 1iryA1 GLN 40 HE21 -0.05 0.01 0.01 -0.04 6.97 6.90 1iryA1 GLN 40 HE22 -0.04 0.04 0.01 -0.04 7.69 7.65 1iryA1 GLU 41 H -0.04 0.13 0.06 -0.55 8.60 8.20 1iryA1 GLU 41 HA -0.03 0.14 0.46 -0.75 4.29 4.10 1iryA1 GLU 41 HB2 -0.03 -0.01 0.20 -0.04 2.09 2.21 1iryA1 GLU 41 HB3 -0.02 0.05 0.16 -0.04 1.99 2.14 1iryA1 GLU 41 HG2 -0.02 0.04 0.05 -0.04 2.34 2.36 1iryA1 GLU 41 HG3 -0.03 0.03 0.03 -0.04 2.34 2.32 1iryA1 GLY 42 H -0.04 0.71 0.24 -0.55 8.43 8.79 1iryA1 GLY 42 HA2 -0.03 0.02 0.28 -0.51 4.01 3.77 1iryA1 GLY 42 HA3 -0.02 0.20 0.93 -0.51 4.01 4.61 1iryA1 GLU 43 H -0.04 0.28 0.07 -0.55 8.60 8.36 1iryA1 GLU 43 HA -0.04 0.25 0.86 -0.75 4.29 4.61 1iryA1 GLU 43 HB2 -0.05 0.00 0.06 -0.04 2.09 2.06 1iryA1 GLU 43 HB3 -0.05 -0.00 -0.21 -0.04 1.99 1.69 1iryA1 GLU 43 HG2 -0.07 -0.03 -0.07 -0.04 2.34 2.12 1iryA1 GLU 43 HG3 -0.06 0.06 -0.39 -0.04 2.34 1.91 1iryA1 THR 44 H -0.05 0.15 0.16 -0.55 8.28 7.99 1iryA1 THR 44 HA -0.05 0.31 0.92 -0.75 4.39 4.82 1iryA1 THR 44 HB -0.03 -0.01 0.11 -0.04 4.32 4.35 1iryA1 THR 44 HG23 -0.03 0.05 -0.07 -0.04 1.22 1.13 1iryA1 ILE 45 H -0.09 0.32 0.18 -0.55 8.25 8.11 1iryA1 ILE 45 HA -0.08 0.13 0.31 -0.75 4.18 3.78 1iryA1 ILE 45 HB -0.17 0.00 0.05 -0.04 1.89 1.73 1iryA1 ILE 45 HG12 -0.48 0.11 0.06 -0.04 1.49 1.15 1iryA1 ILE 45 HG13 -0.16 0.01 0.11 -0.04 1.21 1.13 1iryA1 ILE 45 HG23 -0.18 0.03 0.00 -0.04 0.93 0.74 1iryA1 ILE 45 HD13 -0.20 0.02 0.10 -0.04 0.88 0.75 1iryA1 GLU 46 H -0.02 0.10 -0.36 -0.55 8.60 7.77 1iryA1 GLU 46 HA -0.20 0.12 0.43 -0.75 4.29 3.89 1iryA1 GLU 46 HB2 0.05 0.02 0.04 -0.04 2.09 2.16 1iryA1 GLU 46 HB3 -0.08 0.05 -0.06 -0.04 1.99 1.86 1iryA1 GLU 46 HG2 -0.32 0.01 -0.04 -0.04 2.34 1.96 1iryA1 GLU 46 HG3 -0.96 -0.02 -0.01 -0.04 2.34 1.31 1iryA1 ASP 47 H -0.07 0.18 -0.30 -0.55 8.40 7.66 1iryA1 ASP 47 HA -0.08 0.14 0.59 -0.75 4.63 4.52 1iryA1 ASP 47 HB2 -0.05 -0.10 0.27 -0.04 2.71 2.78 1iryA1 ASP 47 HB3 -0.05 0.05 0.03 -0.04 2.70 2.68 1iryA1 GLY 48 H -0.07 0.65 -0.06 -0.55 8.43 8.40 1iryA1 GLY 48 HA2 -0.07 0.08 0.38 -0.51 4.01 3.89 1iryA1 GLY 48 HA3 -0.08 0.11 0.08 -0.51 4.01 3.60 1iryA1 ALA 49 H -0.06 0.43 -0.29 -0.55 8.40 7.93 1iryA1 ALA 49 HA 0.00 0.10 0.38 -0.75 4.34 4.08 1iryA1 ALA 49 HB3 -0.00 0.05 0.01 -0.04 1.41 1.43 1iryA1 ARG 50 H -0.10 0.21 -0.49 -0.55 8.46 7.52 1iryA1 ARG 50 HA -0.09 0.05 0.54 -0.75 4.34 4.09 1iryA1 ARG 50 HB2 -0.11 0.09 0.31 -0.04 1.90 2.15 1iryA1 ARG 50 HB3 -0.08 0.01 0.01 -0.04 1.80 1.69 1iryA1 ARG 50 HG2 -0.15 -0.11 0.02 -0.04 1.67 1.40 1iryA1 ARG 50 HG3 -0.25 0.12 0.08 -0.04 1.67 1.57 1iryA1 ARG 50 HD2 -0.10 -0.02 -0.03 -0.04 3.22 3.03 1iryA1 ARG 50 HD3 -0.09 0.16 -0.04 -0.04 3.22 3.21 1iryA1 ARG 51 H -0.06 0.74 0.04 -0.55 8.46 8.62 1iryA1 ARG 51 HA -0.05 0.03 0.40 -0.75 4.34 3.97 1iryA1 ARG 51 HB2 -0.05 0.16 0.17 -0.04 1.90 2.14 1iryA1 ARG 51 HB3 -0.04 -0.01 -0.01 -0.04 1.80 1.69 1iryA1 ARG 51 HG2 -0.05 -0.05 0.08 -0.04 1.67 1.61 1iryA1 ARG 51 HG3 -0.04 -0.04 0.02 -0.04 1.67 1.56 1iryA1 ARG 51 HD2 -0.03 0.00 0.00 -0.04 3.22 3.15 1iryA1 ARG 51 HD3 -0.04 -0.01 0.05 -0.04 3.22 3.19 1iryA1 GLU 52 H -0.04 0.30 -0.52 -0.55 8.60 7.79 1iryA1 GLU 52 HA -0.02 0.09 0.53 -0.75 4.29 4.13 1iryA1 GLU 52 HB2 -0.01 0.12 -0.04 -0.04 2.09 2.12 1iryA1 GLU 52 HB3 0.01 0.05 -0.04 -0.04 1.99 1.96 1iryA1 GLU 52 HG2 -0.05 -0.12 -0.04 -0.04 2.34 2.08 1iryA1 GLU 52 HG3 -0.06 -0.03 0.01 -0.04 2.34 2.22 1iryA1 LEU 53 H -0.03 0.14 -0.66 -0.55 8.37 7.27 1iryA1 LEU 53 HA -0.04 0.05 0.51 -0.75 4.35 4.12 1iryA1 LEU 53 HB2 0.04 0.15 0.23 -0.04 1.64 2.01 1iryA1 LEU 53 HB3 -0.05 0.07 0.35 -0.04 1.64 1.97 1iryA1 LEU 53 HG -0.12 0.25 -0.26 -0.04 1.64 1.47 1iryA1 LEU 53 HD13 -0.11 -0.04 0.02 -0.04 0.93 0.76 1iryA1 LEU 53 HD23 -0.01 -0.07 -0.06 -0.04 0.89 0.72 1iryA1 GLN 54 H -0.07 0.50 -0.08 -0.55 8.47 8.28 1iryA1 GLN 54 HA -0.10 0.12 -0.01 -0.75 4.36 3.63 1iryA1 GLN 54 HB2 -0.05 -0.10 -0.06 -0.04 2.15 1.90 1iryA1 GLN 54 HB3 -0.05 0.13 0.03 -0.04 2.02 2.09 1iryA1 GLN 54 HG2 -0.04 0.07 -0.41 -0.04 2.40 1.98 1iryA1 GLN 54 HG3 -0.04 -0.06 -0.15 -0.04 2.39 2.10 1iryA1 GLN 54 HE21 -0.03 0.08 -0.02 -0.04 6.97 6.95 1iryA1 GLN 54 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 1iryA1 GLU 55 H -0.06 0.16 -0.82 -0.55 8.60 7.33 1iryA1 GLU 55 HA -0.03 0.09 0.52 -0.75 4.29 4.11 1iryA1 GLU 55 HB2 -0.02 0.10 0.05 -0.04 2.09 2.18 1iryA1 GLU 55 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.92 1iryA1 GLU 55 HG2 -0.03 -0.05 -0.07 -0.04 2.34 2.15 1iryA1 GLU 55 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 1iryA1 GLU 56 H -0.13 0.33 -0.28 -0.55 8.60 7.98 1iryA1 GLU 56 HA 0.01 0.10 0.55 -0.75 4.29 4.19 1iryA1 GLU 56 HB2 -0.18 0.13 0.24 -0.04 2.09 2.24 1iryA1 GLU 56 HB3 -0.36 -0.05 -0.03 -0.04 1.99 1.51 1iryA1 GLU 56 HG2 0.14 0.06 0.04 -0.04 2.34 2.54 1iryA1 GLU 56 HG3 0.46 -0.07 0.07 -0.04 2.34 2.76 1iryA1 SER 57 H -0.30 0.28 -0.09 -0.55 8.46 7.80 1iryA1 SER 57 HA -0.05 0.23 0.66 -0.75 4.49 4.58 1iryA1 SER 57 HB2 -0.10 0.04 -0.16 -0.04 3.95 3.69 1iryA1 SER 57 HB3 -0.38 -0.00 -0.04 -0.04 3.93 3.46 1iryA1 GLY 58 H -0.08 0.22 -0.27 -0.55 8.43 7.75 1iryA1 GLY 58 HA2 -0.04 0.23 0.40 -0.51 4.01 4.09 1iryA1 GLY 58 HA3 -0.02 0.04 0.43 -0.51 4.01 3.95 1iryA1 LEU 59 H -0.12 -0.03 -0.84 -0.55 8.37 6.84 1iryA1 LEU 59 HA 0.00 0.06 0.68 -0.75 4.35 4.34 1iryA1 LEU 59 HB2 -0.13 -0.04 -0.09 -0.04 1.64 1.34 1iryA1 LEU 59 HB3 -0.00 -0.05 -0.22 -0.04 1.64 1.34 1iryA1 LEU 59 HG 0.06 0.23 -0.30 -0.04 1.64 1.58 1iryA1 LEU 59 HD13 0.24 -0.01 -0.16 -0.04 0.93 0.95 1iryA1 LEU 59 HD23 0.12 0.04 -0.63 -0.04 0.89 0.38 1iryA1 THR 60 H -0.01 -0.06 0.20 -0.55 8.28 7.86 1iryA1 THR 60 HA -0.05 0.17 0.75 -0.75 4.39 4.51 1iryA1 THR 60 HB -0.02 0.03 -0.04 -0.04 4.32 4.26 1iryA1 THR 60 HG23 -0.03 0.03 -0.02 -0.04 1.22 1.16 1iryA1 VAL 61 H -0.04 0.17 0.13 -0.55 8.24 7.95 1iryA1 VAL 61 HA -0.00 0.45 1.03 -0.75 4.13 4.85 1iryA1 VAL 61 HB -0.01 -0.09 -0.10 -0.04 2.12 1.88 1iryA1 VAL 61 HG13 -0.00 0.00 -0.29 -0.04 0.97 0.65 1iryA1 VAL 61 HG23 -0.07 -0.03 -0.03 -0.04 0.95 0.79 1iryA1 ASP 62 H 0.00 0.61 0.22 -0.55 8.40 8.69 1iryA1 ASP 62 HA -0.01 0.11 0.53 -0.75 4.63 4.50 1iryA1 ASP 62 HB2 0.01 0.06 0.05 -0.04 2.71 2.79 1iryA1 ASP 62 HB3 0.01 0.01 0.00 -0.04 2.70 2.69 1iryA1 ALA 63 H -0.00 0.01 -0.22 -0.55 8.40 7.64 1iryA1 ALA 63 HA -0.04 -0.00 0.35 -0.75 4.34 3.90 1iryA1 ALA 63 HB3 0.03 0.04 -0.05 -0.04 1.41 1.39 1iryA1 LEU 64 H -0.12 0.09 -0.01 -0.55 8.37 7.78 1iryA1 LEU 64 HA 0.09 -0.02 0.32 -0.75 4.35 3.98 1iryA1 LEU 64 HB2 -0.59 0.01 -0.11 -0.04 1.64 0.91 1iryA1 LEU 64 HB3 0.19 -0.13 -0.23 -0.04 1.64 1.44 1iryA1 LEU 64 HG -0.08 -0.07 -0.09 -0.04 1.64 1.36 1iryA1 LEU 64 HD13 -0.44 0.01 -0.10 -0.04 0.93 0.37 1iryA1 LEU 64 HD23 0.04 0.01 -0.20 -0.04 0.89 0.69 1iryA1 HIS 65 H 0.44 0.03 -0.21 -0.55 8.41 8.12 1iryA1 HIS 65 HA 0.24 0.14 0.89 -0.75 4.63 5.14 1iryA1 HIS 65 HB2 0.10 0.05 0.05 -0.04 3.26 3.43 1iryA1 HIS 65 HB3 0.09 -0.05 0.26 -0.04 3.20 3.46 1iryA1 HIS 65 HD2 0.07 0.03 0.02 -0.04 6.97 7.05 1iryA1 HIS 65 HE1 0.03 0.01 0.00 -0.04 7.75 7.75 1iryA1 LYS 66 H -0.01 0.14 0.06 -0.55 8.42 8.06 1iryA1 LYS 66 HA -0.99 0.14 0.70 -0.75 4.32 3.41 1iryA1 LYS 66 HB2 -0.53 0.05 0.02 -0.04 1.87 1.37 1iryA1 LYS 66 HB3 -1.49 -0.09 0.10 -0.04 1.79 0.27 1iryA1 LYS 66 HG2 -0.25 -0.03 0.16 -0.04 1.46 1.30 1iryA1 LYS 66 HG3 -0.20 0.06 -0.03 -0.04 1.46 1.25 1iryA1 LYS 66 HD2 0.11 -0.07 0.01 -0.04 1.69 1.70 1iryA1 LYS 66 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 1iryA1 LYS 66 HE2 -0.03 0.04 -0.03 -0.04 2.99 2.93 1iryA1 LYS 66 HE3 -0.09 0.01 -0.04 -0.04 2.99 2.83 1iryA1 VAL 67 H -0.21 0.30 0.33 -0.55 8.24 8.12 1iryA1 VAL 67 HA -0.00 0.25 1.00 -0.75 4.13 4.63 1iryA1 VAL 67 HB 0.10 0.14 0.05 -0.04 2.12 2.37 1iryA1 VAL 67 HG13 0.11 0.03 -0.15 -0.04 0.97 0.92 1iryA1 VAL 67 HG23 0.13 -0.03 0.05 -0.04 0.95 1.06 1iryA1 GLY 68 H -0.04 0.09 0.35 -0.55 8.43 8.28 1iryA1 GLY 68 HA2 -0.00 0.27 0.97 -0.51 4.01 4.75 1iryA1 GLY 68 HA3 0.22 -0.01 0.43 -0.51 4.01 4.14 1iryA1 GLN 69 H -0.32 0.56 0.49 -0.55 8.47 8.66 1iryA1 GLN 69 HA -0.41 0.07 1.16 -0.75 4.36 4.43 1iryA1 GLN 69 HB2 -0.16 0.01 0.13 -0.04 2.15 2.08 1iryA1 GLN 69 HB3 -0.44 0.04 -0.01 -0.04 2.02 1.57 1iryA1 GLN 69 HG2 -1.93 0.01 -0.03 -0.04 2.40 0.41 1iryA1 GLN 69 HG3 -0.67 0.02 -0.01 -0.04 2.39 1.68 1iryA1 GLN 69 HE21 -0.17 0.00 -0.19 -0.04 6.97 6.58 1iryA1 GLN 69 HE22 -0.04 0.02 -0.10 -0.04 7.69 7.53 1iryA1 ILE 70 H -0.29 0.54 0.36 -0.55 8.25 8.31 1iryA1 ILE 70 HA -0.41 0.26 1.11 -0.75 4.18 4.38 1iryA1 ILE 70 HB 0.00 0.01 0.06 -0.04 1.89 1.92 1iryA1 ILE 70 HG12 0.25 -0.01 -0.08 -0.04 1.49 1.61 1iryA1 ILE 70 HG13 -0.16 -0.08 -0.16 -0.04 1.21 0.77 1iryA1 ILE 70 HG23 -0.13 0.01 -0.01 -0.04 0.93 0.75 1iryA1 ILE 70 HD13 -0.42 -0.01 -0.13 -0.04 0.88 0.28 1iryA1 VAL 71 H -0.27 0.62 0.58 -0.55 8.24 8.62 1iryA1 VAL 71 HA -0.08 0.23 1.18 -0.75 4.13 4.71 1iryA1 VAL 71 HB -1.30 -0.11 0.11 -0.04 2.12 0.79 1iryA1 VAL 71 HG13 -0.84 -0.01 -0.10 -0.04 0.97 -0.02 1iryA1 VAL 71 HG23 -0.34 0.03 -0.22 -0.04 0.95 0.37 1iryA1 PHE 72 H 0.17 0.62 0.37 -0.55 8.34 8.95 1iryA1 PHE 72 HA 0.15 0.51 1.16 -0.75 4.62 5.68 1iryA1 PHE 72 HB2 -0.13 -0.06 0.17 -0.04 3.15 3.10 1iryA1 PHE 72 HB3 -0.38 0.01 -0.00 -0.04 3.06 2.65 1iryA1 PHE 72 HD2 -1.08 0.08 -0.13 -0.04 7.28 6.11 1iryA1 PHE 72 HE2 -0.22 -0.01 -0.17 -0.04 7.38 6.94 1iryA1 PHE 72 HZ 0.22 -0.06 -0.13 -0.04 7.32 7.31 1iryA1 GLU 73 H 0.34 0.45 0.20 -0.55 8.60 9.04 1iryA1 GLU 73 HA 0.28 0.15 0.95 -0.75 4.29 4.92 1iryA1 GLU 73 HB2 0.16 -0.02 -0.06 -0.04 2.09 2.13 1iryA1 GLU 73 HB3 0.03 -0.08 0.03 -0.04 1.99 1.93 1iryA1 GLU 73 HG2 0.01 -0.06 -0.23 -0.04 2.34 2.02 1iryA1 GLU 73 HG3 0.12 0.17 0.00 -0.04 2.34 2.59 1iryA1 PHE 74 H 0.27 0.37 0.23 -0.55 8.34 8.66 1iryA1 PHE 74 HA 0.10 0.12 0.87 -0.75 4.62 4.96 1iryA1 PHE 74 HB2 0.05 -0.01 -0.01 -0.04 3.15 3.14 1iryA1 PHE 74 HB3 0.05 -0.01 -0.03 -0.04 3.06 3.03 1iryA1 PHE 74 HD2 0.03 0.01 -0.18 -0.04 7.28 7.10 1iryA1 PHE 74 HE2 0.03 0.05 -0.03 -0.04 7.38 7.40 1iryA1 PHE 74 HZ 0.04 0.07 0.12 -0.04 7.32 7.51 1iryA1 VAL 75 H -0.23 0.32 0.21 -0.55 8.24 7.99 1iryA1 VAL 75 HA 0.04 0.05 0.54 -0.75 4.13 4.00 1iryA1 VAL 75 HB -0.03 0.02 0.06 -0.04 2.12 2.13 1iryA1 VAL 75 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1iryA1 VAL 75 HG23 -0.12 -0.02 0.09 -0.04 0.95 0.87 1iryA1 GLY 76 H 0.07 0.18 0.16 -0.55 8.43 8.30 1iryA1 GLY 76 HA2 0.06 -0.01 0.35 -0.51 4.01 3.90 1iryA1 GLY 76 HA3 0.10 0.16 0.67 -0.51 4.01 4.43 1iryA1 GLU 77 H 0.20 0.24 -0.68 -0.55 8.60 7.81 1iryA1 GLU 77 HA 0.06 0.21 0.94 -0.75 4.29 4.74 1iryA1 GLU 77 HB2 0.12 0.02 -0.06 -0.04 2.09 2.12 1iryA1 GLU 77 HB3 -0.02 -0.07 0.04 -0.04 1.99 1.90 1iryA1 GLU 77 HG2 0.04 0.05 -0.21 -0.04 2.34 2.18 1iryA1 GLU 77 HG3 0.32 0.07 -0.30 -0.04 2.34 2.40 1iryA1 PRO 78 HA 0.05 0.09 0.46 -0.51 4.44 4.53 1iryA1 PRO 78 HB2 0.03 0.00 -0.01 -0.04 2.28 2.27 1iryA1 PRO 78 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 1iryA1 PRO 78 HG2 0.02 -0.04 0.14 -0.04 2.03 2.11 1iryA1 PRO 78 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 1iryA1 PRO 78 HD2 0.02 0.07 0.26 -0.04 3.68 3.99 1iryA1 PRO 78 HD3 0.03 0.21 0.21 -0.04 3.65 4.06 1iryA1 GLU 79 H 0.03 0.06 -0.02 -0.55 8.60 8.12 1iryA1 GLU 79 HA 0.04 -0.05 0.45 -0.75 4.29 3.98 1iryA1 GLU 79 HB2 -0.01 0.03 0.15 -0.04 2.09 2.21 1iryA1 GLU 79 HB3 -0.01 0.09 -0.00 -0.04 1.99 2.03 1iryA1 GLU 79 HG2 0.02 -0.21 0.22 -0.04 2.34 2.33 1iryA1 GLU 79 HG3 0.01 0.04 0.19 -0.04 2.34 2.54 1iryA1 LEU 80 H 0.06 -0.11 0.31 -0.55 8.37 8.08 1iryA1 LEU 80 HA 0.16 0.19 0.84 -0.75 4.35 4.79 1iryA1 LEU 80 HB2 0.11 -0.08 0.04 -0.04 1.64 1.67 1iryA1 LEU 80 HB3 0.21 0.11 0.18 -0.04 1.64 2.10 1iryA1 LEU 80 HG 0.10 -0.17 -0.26 -0.04 1.64 1.27 1iryA1 LEU 80 HD13 0.14 -0.01 -0.06 -0.04 0.93 0.96 1iryA1 LEU 80 HD23 0.17 0.09 -0.07 -0.04 0.89 1.03 1iryA1 MET 81 H 0.14 0.40 0.26 -0.55 8.47 8.72 1iryA1 MET 81 HA 0.06 0.24 0.88 -0.75 4.52 4.94 1iryA1 MET 81 HB2 0.02 0.01 -0.04 -0.04 2.15 2.10 1iryA1 MET 81 HB3 -0.10 -0.07 0.06 -0.04 2.03 1.89 1iryA1 MET 81 HG2 -0.18 0.22 0.13 -0.04 2.63 2.77 1iryA1 MET 81 HG3 -0.13 0.00 -0.00 -0.04 2.56 2.39 1iryA1 MET 81 HE3 -0.67 -0.01 -0.13 -0.04 2.10 1.25 1iryA1 ASP 82 H 0.10 0.36 -0.20 -0.55 8.40 8.11 1iryA1 ASP 82 HA 0.04 0.16 0.98 -0.75 4.63 5.06 1iryA1 ASP 82 HB2 0.05 -0.03 -0.02 -0.04 2.71 2.67 1iryA1 ASP 82 HB3 0.10 -0.03 0.15 -0.04 2.70 2.88 1iryA1 VAL 83 H 0.14 0.58 0.32 -0.55 8.24 8.72 1iryA1 VAL 83 HA 0.15 0.27 0.84 -0.75 4.13 4.64 1iryA1 VAL 83 HB 0.26 -0.04 -0.00 -0.04 2.12 2.29 1iryA1 VAL 83 HG13 -0.00 0.02 -0.35 -0.04 0.97 0.60 1iryA1 VAL 83 HG23 -0.07 0.00 -0.23 -0.04 0.95 0.62 1iryA1 HIS 84 H 0.20 0.47 0.34 -0.55 8.41 8.88 1iryA1 HIS 84 HA -0.11 0.10 0.95 -0.75 4.63 4.82 1iryA1 HIS 84 HB2 0.04 -0.02 0.19 -0.04 3.26 3.44 1iryA1 HIS 84 HB3 -0.05 0.04 0.04 -0.04 3.20 3.18 1iryA1 HIS 84 HD2 -0.06 0.00 -0.01 -0.04 6.97 6.86 1iryA1 HIS 84 HE1 0.00 0.01 -0.06 -0.04 7.75 7.65 1iryA1 VAL 85 H -0.18 0.74 0.52 -0.55 8.24 8.77 1iryA1 VAL 85 HA -0.21 0.27 1.10 -0.75 4.13 4.53 1iryA1 VAL 85 HB -0.13 -0.17 0.30 -0.04 2.12 2.07 1iryA1 VAL 85 HG13 -0.18 0.01 -0.05 -0.04 0.97 0.71 1iryA1 VAL 85 HG23 -0.64 0.00 -0.18 -0.04 0.95 0.09 1iryA1 PHE 86 H 0.08 0.84 0.49 -0.55 8.34 9.20 1iryA1 PHE 86 HA 0.05 0.18 0.78 -0.75 4.62 4.87 1iryA1 PHE 86 HB2 0.02 0.03 -0.11 -0.04 3.15 3.06 1iryA1 PHE 86 HB3 0.05 -0.09 -0.16 -0.04 3.06 2.82 1iryA1 PHE 86 HD2 0.04 -0.07 -0.35 -0.04 7.28 6.85 1iryA1 PHE 86 HE2 -0.01 -0.01 -0.19 -0.04 7.38 7.13 1iryA1 PHE 86 HZ -0.01 0.03 -0.05 -0.04 7.32 7.25 1iryA1 CYS 87 H 0.27 0.83 0.24 -0.55 8.50 9.29 1iryA1 CYS 87 HA 0.14 0.22 1.19 -0.75 4.58 5.38 1iryA1 CYS 87 HB2 0.13 0.08 0.26 -0.04 2.97 3.41 1iryA1 CYS 87 HB3 0.07 0.14 0.19 -0.04 2.97 3.33 1iryA1 THR 88 H 0.10 0.12 -0.05 -0.55 8.28 7.90 1iryA1 THR 88 HA 0.11 0.18 0.75 -0.75 4.39 4.68 1iryA1 THR 88 HB 0.06 -0.05 -0.10 -0.04 4.32 4.19 1iryA1 THR 88 HG23 0.04 0.02 -0.27 -0.04 1.22 0.96 1iryA1 ASP 89 H 0.04 -0.00 0.02 -0.55 8.40 7.90 1iryA1 ASP 89 HA 0.01 0.13 0.44 -0.75 4.63 4.45 1iryA1 ASP 89 HB2 0.02 0.00 -0.03 -0.04 2.71 2.66 1iryA1 ASP 89 HB3 -0.00 0.19 -0.13 -0.04 2.70 2.72 1iryA1 SER 90 H 0.03 0.08 0.12 -0.55 8.46 8.15 1iryA1 SER 90 HA 0.04 0.20 0.70 -0.75 4.49 4.67 1iryA1 SER 90 HB2 0.03 0.04 0.17 -0.04 3.95 4.15 1iryA1 SER 90 HB3 0.02 -0.18 0.22 -0.04 3.93 3.96 1iryA1 ILE 91 H 0.06 0.27 0.18 -0.55 8.25 8.22 1iryA1 ILE 91 HA 0.02 0.24 0.84 -0.75 4.18 4.52 1iryA1 ILE 91 HB 0.06 -0.16 -0.04 -0.04 1.89 1.71 1iryA1 ILE 91 HG12 0.15 0.02 0.01 -0.04 1.49 1.63 1iryA1 ILE 91 HG13 0.11 0.11 -0.27 -0.04 1.21 1.12 1iryA1 ILE 91 HG23 0.04 -0.02 -0.36 -0.04 0.93 0.55 1iryA1 ILE 91 HD13 0.30 0.01 -0.12 -0.04 0.88 1.02 1iryA1 GLN 92 H 0.03 -0.01 0.21 -0.55 8.47 8.15 1iryA1 GLN 92 HA 0.02 0.19 0.94 -0.75 4.36 4.76 1iryA1 GLN 92 HB2 0.00 -0.15 0.15 -0.04 2.15 2.11 1iryA1 GLN 92 HB3 0.00 0.01 0.01 -0.04 2.02 2.01 1iryA1 GLN 92 HG2 0.01 0.07 -0.50 -0.04 2.40 1.94 1iryA1 GLN 92 HG3 -0.00 -0.05 -0.19 -0.04 2.39 2.11 1iryA1 GLN 92 HE21 0.01 -0.03 -0.08 -0.04 6.97 6.82 1iryA1 GLN 92 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1iryA1 GLY 93 H 0.01 -0.22 0.29 -0.55 8.43 7.96 1iryA1 GLY 93 HA2 0.01 0.04 0.43 -0.51 4.01 3.98 1iryA1 GLY 93 HA3 0.00 0.37 0.63 -0.51 4.01 4.51 1iryA1 THR 94 H 0.01 0.18 0.25 -0.55 8.28 8.18 1iryA1 THR 94 HA 0.05 0.23 0.87 -0.75 4.39 4.80 1iryA1 THR 94 HB 0.01 -0.03 -0.12 -0.04 4.32 4.13 1iryA1 THR 94 HG23 -0.02 0.01 0.01 -0.04 1.22 1.18 1iryA1 PRO 95 HA 0.13 0.22 0.40 -0.51 4.44 4.68 1iryA1 PRO 95 HB2 0.07 0.01 0.26 -0.04 2.28 2.59 1iryA1 PRO 95 HB3 0.34 0.01 0.10 -0.04 2.02 2.43 1iryA1 PRO 95 HG2 -0.14 0.03 0.07 -0.04 2.03 1.95 1iryA1 PRO 95 HG3 0.33 0.02 0.03 -0.04 2.03 2.38 1iryA1 PRO 95 HD2 -0.02 0.10 0.09 -0.04 3.68 3.80 1iryA1 PRO 95 HD3 0.05 0.16 0.19 -0.04 3.65 4.00 1iryA1 VAL 96 H 0.03 1.02 0.21 -0.55 8.24 8.95 1iryA1 VAL 96 HA 0.01 0.08 0.37 -0.75 4.13 3.84 1iryA1 VAL 96 HB 0.00 -0.05 0.12 -0.04 2.12 2.16 1iryA1 VAL 96 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 1iryA1 VAL 96 HG23 0.00 -0.01 0.01 -0.04 0.95 0.92 1iryA1 GLU 97 H 0.04 0.66 -0.13 -0.55 8.60 8.62 1iryA1 GLU 97 HA 0.04 -0.08 0.26 -0.75 4.29 3.75 1iryA1 GLU 97 HB2 0.04 0.13 0.21 -0.04 2.09 2.43 1iryA1 GLU 97 HB3 0.06 -0.01 0.17 -0.04 1.99 2.18 1iryA1 GLU 97 HG2 0.02 -0.08 0.17 -0.04 2.34 2.41 1iryA1 GLU 97 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 1iryA1 SER 98 H 0.01 0.01 0.26 -0.55 8.46 8.19 1iryA1 SER 98 HA 0.00 0.16 0.68 -0.75 4.49 4.59 1iryA1 SER 98 HB2 -0.00 -0.22 0.26 -0.04 3.95 3.95 1iryA1 SER 98 HB3 0.00 0.11 0.17 -0.04 3.93 4.17 1iryA1 ASP 99 H -0.00 0.13 0.20 -0.55 8.40 8.18 1iryA1 ASP 99 HA -0.01 0.18 0.47 -0.75 4.63 4.51 1iryA1 ASP 99 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 1iryA1 ASP 99 HB3 -0.01 0.02 0.14 -0.04 2.70 2.81 1iryA1 GLU 100 H -0.02 -0.07 -0.34 -0.55 8.60 7.62 1iryA1 GLU 100 HA -0.08 0.18 0.96 -0.75 4.29 4.60 1iryA1 GLU 100 HB2 -0.01 -0.06 0.08 -0.04 2.09 2.05 1iryA1 GLU 100 HB3 -0.04 0.05 -0.04 -0.04 1.99 1.92 1iryA1 GLU 100 HG2 -0.11 -0.00 0.11 -0.04 2.34 2.30 1iryA1 GLU 100 HG3 -0.04 0.05 0.01 -0.04 2.34 2.32 1iryA1 MET 101 H -0.01 -0.07 -0.01 -0.55 8.47 7.82 1iryA1 MET 101 HA -0.02 0.23 0.96 -0.75 4.52 4.93 1iryA1 MET 101 HB2 0.02 -0.10 0.06 -0.04 2.15 2.08 1iryA1 MET 101 HB3 0.03 0.03 0.06 -0.04 2.03 2.11 1iryA1 MET 101 HG2 0.08 0.17 0.11 -0.04 2.63 2.95 1iryA1 MET 101 HG3 0.10 -0.13 -0.02 -0.04 2.56 2.48 1iryA1 MET 101 HE3 0.04 -0.02 -0.44 -0.04 2.10 1.64 1iryA1 ARG 102 H 0.06 0.29 0.15 -0.55 8.46 8.40 1iryA1 ARG 102 HA 0.06 0.05 0.63 -0.75 4.34 4.33 1iryA1 ARG 102 HB2 0.01 0.10 -0.28 -0.04 1.90 1.68 1iryA1 ARG 102 HB3 0.00 -0.02 -0.04 -0.04 1.80 1.70 1iryA1 ARG 102 HG2 0.08 0.12 -0.10 -0.04 1.67 1.73 1iryA1 ARG 102 HG3 0.03 0.00 0.02 -0.04 1.67 1.68 1iryA1 ARG 102 HD2 -0.02 -0.04 -0.11 -0.04 3.22 3.02 1iryA1 ARG 102 HD3 0.06 -0.02 -0.07 -0.04 3.22 3.15 1iryA1 PRO 103 HA 0.25 0.20 0.70 -0.51 4.44 5.08 1iryA1 PRO 103 HB2 0.25 -0.01 -0.08 -0.04 2.28 2.39 1iryA1 PRO 103 HB3 0.22 -0.02 -0.03 -0.04 2.02 2.15 1iryA1 PRO 103 HG2 0.23 0.06 0.04 -0.04 2.03 2.32 1iryA1 PRO 103 HG3 0.16 0.02 0.01 -0.04 2.03 2.17 1iryA1 PRO 103 HD2 0.10 0.13 0.19 -0.04 3.68 4.07 1iryA1 PRO 103 HD3 0.10 0.12 0.05 -0.04 3.65 3.88 1iryA1 CYS 104 H 0.18 0.45 0.29 -0.55 8.50 8.86 1iryA1 CYS 104 HA 0.13 0.12 0.80 -0.75 4.58 4.87 1iryA1 CYS 104 HB2 0.51 0.08 -0.18 -0.04 2.97 3.34 1iryA1 CYS 104 HB3 -0.17 -0.08 0.06 -0.04 2.97 2.74 1iryA1 TRP 105 H 0.29 0.18 0.13 -0.55 7.97 8.03 1iryA1 TRP 105 HA -0.12 0.26 0.90 -0.75 4.62 4.91 1iryA1 TRP 105 HB2 -0.10 -0.01 0.18 -0.04 3.23 3.26 1iryA1 TRP 105 HB3 -0.05 0.04 0.03 -0.04 3.23 3.21 1iryA1 TRP 105 HD1 -0.05 -0.08 -0.10 -0.04 7.22 6.95 1iryA1 TRP 105 HE1 0.01 0.01 -0.08 -0.04 10.20 10.10 1iryA1 TRP 105 HE3 -0.00 0.01 -0.07 -0.04 7.59 7.48 1iryA1 TRP 105 HZ2 0.01 0.00 -0.08 -0.04 7.44 7.33 1iryA1 TRP 105 HZ3 0.01 0.00 -0.05 -0.04 7.13 7.05 1iryA1 TRP 105 HH2 0.01 0.01 -0.06 -0.04 7.19 7.11 1iryA1 PHE 106 H 0.03 0.75 0.42 -0.55 8.34 8.99 1iryA1 PHE 106 HA 0.03 0.21 0.89 -0.75 4.62 5.00 1iryA1 PHE 106 HB2 -0.14 0.03 0.00 -0.04 3.15 2.99 1iryA1 PHE 106 HB3 -0.10 -0.17 0.16 -0.04 3.06 2.90 1iryA1 PHE 106 HD2 -0.30 -0.01 0.01 -0.04 7.28 6.95 1iryA1 PHE 106 HE2 -0.74 -0.00 -0.03 -0.04 7.38 6.56 1iryA1 PHE 106 HZ 0.10 0.00 -0.04 -0.04 7.32 7.35 1iryA1 GLN 107 H 0.15 0.15 0.15 -0.55 8.47 8.38 1iryA1 GLN 107 HA 0.08 0.35 0.92 -0.75 4.36 4.95 1iryA1 GLN 107 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 1iryA1 GLN 107 HB3 0.02 -0.06 0.09 -0.04 2.02 2.04 1iryA1 GLN 107 HG2 0.05 0.15 0.08 -0.04 2.40 2.65 1iryA1 GLN 107 HG3 0.08 -0.03 0.00 -0.04 2.39 2.40 1iryA1 GLN 107 HE21 0.01 0.02 0.03 -0.04 6.97 6.99 1iryA1 GLN 107 HE22 0.00 0.02 -0.00 -0.04 7.69 7.66 1iryA1 LEU 108 H 0.03 0.53 -0.04 -0.55 8.37 8.35 1iryA1 LEU 108 HA 0.04 0.07 0.32 -0.75 4.35 4.02 1iryA1 LEU 108 HB2 -0.00 0.03 -0.00 -0.04 1.64 1.63 1iryA1 LEU 108 HB3 0.01 0.07 -0.16 -0.04 1.64 1.52 1iryA1 LEU 108 HG 0.01 0.00 -0.35 -0.04 1.64 1.26 1iryA1 LEU 108 HD13 0.00 0.05 -0.14 -0.04 0.93 0.80 1iryA1 LEU 108 HD23 0.02 -0.04 -0.08 -0.04 0.89 0.75 1iryA1 ASP 109 H 0.01 0.03 -0.59 -0.55 8.40 7.30 1iryA1 ASP 109 HA 0.01 0.25 0.82 -0.75 4.63 4.97 1iryA1 ASP 109 HB2 -0.02 0.03 0.14 -0.04 2.71 2.82 1iryA1 ASP 109 HB3 -0.00 0.06 -0.06 -0.04 2.70 2.66 1iryA1 GLN 110 H -0.01 0.27 -0.34 -0.55 8.47 7.85 1iryA1 GLN 110 HA -0.14 0.20 0.61 -0.75 4.36 4.27 1iryA1 GLN 110 HB2 -0.12 -0.11 0.02 -0.04 2.15 1.90 1iryA1 GLN 110 HB3 -0.24 0.02 0.16 -0.04 2.02 1.92 1iryA1 GLN 110 HG2 -0.11 0.14 -0.00 -0.04 2.40 2.39 1iryA1 GLN 110 HG3 -0.06 -0.11 -0.45 -0.04 2.39 1.72 1iryA1 GLN 110 HE21 -0.13 0.01 0.01 -0.04 6.97 6.82 1iryA1 GLN 110 HE22 -0.18 0.02 0.03 -0.04 7.69 7.51 1iryA1 ILE 111 H 0.03 0.07 -0.14 -0.55 8.25 7.65 1iryA1 ILE 111 HA -0.07 0.16 0.45 -0.75 4.18 3.96 1iryA1 ILE 111 HB 0.58 -0.07 -0.16 -0.04 1.89 2.20 1iryA1 ILE 111 HG12 0.25 0.00 -0.08 -0.04 1.49 1.62 1iryA1 ILE 111 HG13 0.13 -0.01 -0.03 -0.04 1.21 1.26 1iryA1 ILE 111 HG23 0.21 0.00 -0.15 -0.04 0.93 0.95 1iryA1 ILE 111 HD13 0.40 0.09 -0.08 -0.04 0.88 1.25 1iryA1 PRO 112 HA -0.32 0.09 0.58 -0.51 4.44 4.28 1iryA1 PRO 112 HB2 0.05 -0.10 0.11 -0.04 2.28 2.29 1iryA1 PRO 112 HB3 -0.18 0.12 0.06 -0.04 2.02 1.98 1iryA1 PRO 112 HG2 -0.50 0.01 0.12 -0.04 2.03 1.63 1iryA1 PRO 112 HG3 -0.89 0.11 0.09 -0.04 2.03 1.30 1iryA1 PRO 112 HD2 -0.27 0.04 0.07 -0.04 3.68 3.48 1iryA1 PRO 112 HD3 -0.42 0.31 0.27 -0.04 3.65 3.77 1iryA1 PHE 113 H -0.65 0.34 0.11 -0.55 8.34 7.59 1iryA1 PHE 113 HA -0.35 0.13 0.43 -0.75 4.62 4.07 1iryA1 PHE 113 HB2 -0.28 0.05 -0.05 -0.04 3.15 2.83 1iryA1 PHE 113 HB3 -0.53 -0.18 0.01 -0.04 3.06 2.31 1iryA1 PHE 113 HD2 -0.55 -0.11 -0.29 -0.04 7.28 6.29 1iryA1 PHE 113 HE2 -0.17 -0.01 -0.07 -0.04 7.38 7.10 1iryA1 PHE 113 HZ -0.03 0.04 -0.09 -0.04 7.32 7.20 1iryA1 LYS 114 H -0.08 0.07 -0.21 -0.55 8.42 7.65 1iryA1 LYS 114 HA 0.05 0.14 0.49 -0.75 4.32 4.25 1iryA1 LYS 114 HB2 -0.04 -0.03 0.05 -0.04 1.87 1.81 1iryA1 LYS 114 HB3 0.02 0.08 -0.04 -0.04 1.79 1.81 1iryA1 LYS 114 HG2 -0.04 0.05 0.00 -0.04 1.46 1.42 1iryA1 LYS 114 HG3 -0.01 0.03 0.02 -0.04 1.46 1.45 1iryA1 LYS 114 HD2 -0.10 0.02 -0.04 -0.04 1.69 1.53 1iryA1 LYS 114 HD3 -0.16 -0.19 -0.00 -0.04 1.68 1.29 1iryA1 LYS 114 HE2 -0.11 0.04 -0.01 -0.04 2.99 2.86 1iryA1 LYS 114 HE3 -0.24 0.01 -0.01 -0.04 2.99 2.72 1iryA1 ASP 115 H 0.15 0.09 -0.44 -0.55 8.40 7.65 1iryA1 ASP 115 HA 0.15 0.20 0.70 -0.75 4.63 4.92 1iryA1 ASP 115 HB2 0.55 0.00 0.12 -0.04 2.71 3.35 1iryA1 ASP 115 HB3 0.30 -0.11 0.34 -0.04 2.70 3.19 1iryA1 MET 116 H 0.20 0.10 -0.83 -0.55 8.47 7.39 1iryA1 MET 116 HA 0.18 0.38 0.93 -0.75 4.52 5.26 1iryA1 MET 116 HB2 0.20 -0.26 0.23 -0.04 2.15 2.29 1iryA1 MET 116 HB3 0.17 -0.13 0.33 -0.04 2.03 2.36 1iryA1 MET 116 HG2 0.29 0.16 -0.55 -0.04 2.63 2.49 1iryA1 MET 116 HG3 0.12 -0.22 0.11 -0.04 2.56 2.53 1iryA1 MET 116 HE3 -0.36 -0.05 -0.13 -0.04 2.10 1.52 1iryA1 TRP 117 H 0.31 0.34 0.30 -0.55 7.97 8.36 1iryA1 TRP 117 HA 0.13 0.25 0.61 -0.75 4.62 4.85 1iryA1 TRP 117 HB2 0.21 -0.05 -0.18 -0.04 3.23 3.18 1iryA1 TRP 117 HB3 0.24 -0.28 0.06 -0.04 3.23 3.20 1iryA1 TRP 117 HD1 0.13 0.20 0.30 -0.04 7.22 7.81 1iryA1 TRP 117 HE1 0.12 -0.01 0.04 -0.04 10.20 10.30 1iryA1 TRP 117 HE3 0.28 -0.13 -0.06 -0.04 7.59 7.63 1iryA1 TRP 117 HZ2 -0.04 0.01 0.01 -0.04 7.44 7.38 1iryA1 TRP 117 HZ3 -0.46 -0.03 -0.09 -0.04 7.13 6.51 1iryA1 TRP 117 HH2 -0.54 -0.02 -0.05 -0.04 7.19 6.54 1iryA1 PRO 118 HA 0.07 0.15 0.53 -0.51 4.44 4.68 1iryA1 PRO 118 HB2 -0.18 -0.02 0.15 -0.04 2.28 2.19 1iryA1 PRO 118 HB3 -0.11 0.09 0.14 -0.04 2.02 2.10 1iryA1 PRO 118 HG2 -0.42 -0.02 -0.11 -0.04 2.03 1.44 1iryA1 PRO 118 HG3 -0.44 0.33 0.08 -0.04 2.03 1.97 1iryA1 PRO 118 HD2 -0.53 0.07 0.17 -0.04 3.68 3.35 1iryA1 PRO 118 HD3 -0.31 0.22 0.24 -0.04 3.65 3.76 1iryA1 ASP 119 H 0.31 -0.04 -0.53 -0.55 8.40 7.59 1iryA1 ASP 119 HA 0.02 0.26 0.85 -0.75 4.63 5.01 1iryA1 ASP 119 HB2 -0.13 -0.01 -0.07 -0.04 2.71 2.46 1iryA1 ASP 119 HB3 -0.46 0.10 -0.11 -0.04 2.70 2.18 1iryA1 ASP 120 H 0.36 0.06 -0.05 -0.55 8.40 8.22 1iryA1 ASP 120 HA -0.17 0.07 0.32 -0.75 4.63 4.10 1iryA1 ASP 120 HB2 -0.04 0.17 0.22 -0.04 2.71 3.02 1iryA1 ASP 120 HB3 -0.90 0.03 0.01 -0.04 2.70 1.79 1iryA1 SER 121 H -0.02 0.20 -0.25 -0.55 8.46 7.85 1iryA1 SER 121 HA -0.20 0.06 0.34 -0.75 4.49 3.93 1iryA1 SER 121 HB2 -0.19 0.08 -0.16 -0.04 3.95 3.65 1iryA1 SER 121 HB3 0.09 0.04 0.05 -0.04 3.93 4.07 1iryA1 TYR 122 H 0.18 0.37 -0.74 -0.55 8.29 7.55 1iryA1 TYR 122 HA 0.04 0.13 0.57 -0.75 4.56 4.55 1iryA1 TYR 122 HB2 0.18 0.20 0.12 -0.04 3.06 3.51 1iryA1 TYR 122 HB3 0.58 -0.04 -0.06 -0.04 2.98 3.42 1iryA1 TYR 122 HD2 0.10 -0.06 -0.09 -0.04 7.15 7.06 1iryA1 TYR 122 HE2 -0.59 0.05 -0.05 -0.04 6.85 6.22 1iryA1 TRP 123 H 0.10 0.36 -0.03 -0.55 7.97 7.86 1iryA1 TRP 123 HA -0.50 0.20 0.83 -0.75 4.62 4.39 1iryA1 TRP 123 HB2 0.21 -0.03 0.04 -0.04 3.23 3.41 1iryA1 TRP 123 HB3 0.44 -0.01 -0.11 -0.04 3.23 3.50 1iryA1 TRP 123 HD1 0.17 0.15 -0.26 -0.04 7.22 7.23 1iryA1 TRP 123 HE1 0.25 -0.11 -0.22 -0.04 10.20 10.08 1iryA1 TRP 123 HE3 -0.05 -0.01 -0.09 -0.04 7.59 7.41 1iryA1 TRP 123 HZ2 0.19 -0.05 -0.08 -0.04 7.44 7.46 1iryA1 TRP 123 HZ3 -0.18 0.02 -0.07 -0.04 7.13 6.86 1iryA1 TRP 123 HH2 -0.07 -0.03 -0.12 -0.04 7.19 6.93 1iryA1 PHE 124 H -0.36 0.34 -0.10 -0.55 8.34 7.68 1iryA1 PHE 124 HA -0.74 0.05 0.53 -0.75 4.62 3.71 1iryA1 PHE 124 HB2 -1.20 0.12 0.07 -0.04 3.15 2.09 1iryA1 PHE 124 HB3 -0.92 0.01 -0.11 -0.04 3.06 2.00 1iryA1 PHE 124 HD2 -1.41 0.08 -0.06 -0.04 7.28 5.86 1iryA1 PHE 124 HE2 -0.54 -0.03 -0.11 -0.04 7.38 6.66 1iryA1 PHE 124 HZ -0.27 -0.00 -0.16 -0.04 7.32 6.85 1iryA1 PRO 125 HA -0.02 0.07 0.28 -0.51 4.44 4.25 1iryA1 PRO 125 HB2 -0.09 0.04 -0.11 -0.04 2.28 2.08 1iryA1 PRO 125 HB3 -0.04 0.04 0.02 -0.04 2.02 2.00 1iryA1 PRO 125 HG2 -0.09 0.17 0.07 -0.04 2.03 2.13 1iryA1 PRO 125 HG3 -0.00 -0.02 0.07 -0.04 2.03 2.03 1iryA1 PRO 125 HD2 -0.16 0.00 -0.43 -0.04 3.68 3.06 1iryA1 PRO 125 HD3 -0.17 0.03 0.08 -0.04 3.65 3.56 1iryA1 LEU 126 H -0.16 0.13 -0.68 -0.55 8.37 7.11 1iryA1 LEU 126 HA -0.05 0.13 0.47 -0.75 4.35 4.14 1iryA1 LEU 126 HB2 -0.01 0.10 -0.20 -0.04 1.64 1.49 1iryA1 LEU 126 HB3 -0.14 -0.01 -0.11 -0.04 1.64 1.34 1iryA1 LEU 126 HG -0.17 0.05 -0.17 -0.04 1.64 1.31 1iryA1 LEU 126 HD13 0.18 -0.00 -0.14 -0.04 0.93 0.92 1iryA1 LEU 126 HD23 -1.21 -0.01 -0.06 -0.04 0.89 -0.43 1iryA1 LEU 127 H -0.11 0.22 -0.23 -0.55 8.37 7.70 1iryA1 LEU 127 HA -0.00 0.08 0.44 -0.75 4.35 4.12 1iryA1 LEU 127 HB2 -0.35 0.10 0.27 -0.04 1.64 1.62 1iryA1 LEU 127 HB3 -0.17 -0.02 0.03 -0.04 1.64 1.44 1iryA1 LEU 127 HG -0.21 0.07 0.13 -0.04 1.64 1.59 1iryA1 LEU 127 HD13 0.20 -0.04 0.00 -0.04 0.93 1.05 1iryA1 LEU 127 HD23 0.21 -0.06 0.03 -0.04 0.89 1.03 1iryA1 LEU 128 H -0.13 0.55 -0.08 -0.55 8.37 8.16 1iryA1 LEU 128 HA -0.06 0.04 0.31 -0.75 4.35 3.89 1iryA1 LEU 128 HB2 -0.04 0.03 0.00 -0.04 1.64 1.59 1iryA1 LEU 128 HB3 -0.01 0.01 -0.09 -0.04 1.64 1.51 1iryA1 LEU 128 HG -0.07 -0.08 -0.02 -0.04 1.64 1.43 1iryA1 LEU 128 HD13 0.09 0.04 -0.02 -0.04 0.93 1.00 1iryA1 LEU 128 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.87 1iryA1 GLN 129 H -0.04 0.12 -0.77 -0.55 8.47 7.24 1iryA1 GLN 129 HA -0.01 0.07 0.55 -0.75 4.36 4.22 1iryA1 GLN 129 HB2 -0.01 0.03 0.15 -0.04 2.15 2.28 1iryA1 GLN 129 HB3 0.00 -0.06 0.03 -0.04 2.02 1.95 1iryA1 GLN 129 HG2 -0.00 -0.06 0.01 -0.04 2.40 2.31 1iryA1 GLN 129 HG3 -0.01 -0.02 -0.05 -0.04 2.39 2.26 1iryA1 GLN 129 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 1iryA1 GLN 129 HE22 -0.01 -0.08 -0.10 -0.04 7.69 7.46 1iryA1 LYS 130 H -0.01 0.38 -0.39 -0.55 8.42 7.85 1iryA1 LYS 130 HA 0.03 0.04 0.36 -0.75 4.32 3.99 1iryA1 LYS 130 HB2 0.02 0.16 0.29 -0.04 1.87 2.30 1iryA1 LYS 130 HB3 0.02 -0.10 0.19 -0.04 1.79 1.87 1iryA1 LYS 130 HG2 -0.01 -0.08 -0.04 -0.04 1.46 1.30 1iryA1 LYS 130 HG3 -0.01 0.10 -0.41 -0.04 1.46 1.10 1iryA1 LYS 130 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.56 1iryA1 LYS 130 HD3 -0.00 -0.08 -0.05 -0.04 1.68 1.51 1iryA1 LYS 130 HE2 -0.00 0.16 -0.16 -0.04 2.99 2.94 1iryA1 LYS 130 HE3 0.00 0.14 -0.05 -0.04 2.99 3.04 1iryA1 LYS 131 H 0.03 0.54 0.06 -0.55 8.42 8.49 1iryA1 LYS 131 HA 0.05 0.19 0.94 -0.75 4.32 4.75 1iryA1 LYS 131 HB2 0.04 -0.09 -0.04 -0.04 1.87 1.74 1iryA1 LYS 131 HB3 0.06 -0.01 0.06 -0.04 1.79 1.85 1iryA1 LYS 131 HG2 0.03 0.09 -0.17 -0.04 1.46 1.38 1iryA1 LYS 131 HG3 0.02 0.05 -0.36 -0.04 1.46 1.12 1iryA1 LYS 131 HD2 0.02 0.01 -0.05 -0.04 1.69 1.62 1iryA1 LYS 131 HD3 0.03 -0.07 -0.06 -0.04 1.68 1.54 1iryA1 LYS 131 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.91 1iryA1 LYS 131 HE3 0.05 0.03 0.02 -0.04 2.99 3.05 1iryA1 LYS 132 H 0.07 0.20 0.25 -0.55 8.42 8.39 1iryA1 LYS 132 HA 0.12 0.36 1.03 -0.75 4.32 5.08 1iryA1 LYS 132 HB2 0.05 0.11 0.17 -0.04 1.87 2.16 1iryA1 LYS 132 HB3 0.05 -0.08 0.03 -0.04 1.79 1.75 1iryA1 LYS 132 HG2 0.02 0.18 0.12 -0.04 1.46 1.73 1iryA1 LYS 132 HG3 0.04 -0.06 -0.07 -0.04 1.46 1.33 1iryA1 LYS 132 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1iryA1 LYS 132 HD3 -0.01 -0.08 -0.07 -0.04 1.68 1.49 1iryA1 LYS 132 HE2 -0.07 -0.08 -0.07 -0.04 2.99 2.74 1iryA1 LYS 132 HE3 -0.04 0.13 0.03 -0.04 2.99 3.06 1iryA1 PHE 133 H 0.28 0.37 0.35 -0.55 8.34 8.80 1iryA1 PHE 133 HA 0.06 0.11 0.92 -0.75 4.62 4.96 1iryA1 PHE 133 HB2 0.09 -0.01 -0.13 -0.04 3.15 3.06 1iryA1 PHE 133 HB3 0.09 0.00 -0.33 -0.04 3.06 2.78 1iryA1 PHE 133 HD2 0.12 -0.04 -0.17 -0.04 7.28 7.15 1iryA1 PHE 133 HE2 0.24 -0.02 -0.14 -0.04 7.38 7.42 1iryA1 PHE 133 HZ 0.44 -0.04 -0.23 -0.04 7.32 7.45 1iryA1 HIS 134 H -0.31 0.70 0.32 -0.55 8.41 8.58 1iryA1 HIS 134 HA -0.76 0.04 0.94 -0.75 4.63 4.10 1iryA1 HIS 134 HB2 -0.25 -0.03 -0.04 -0.04 3.26 2.89 1iryA1 HIS 134 HB3 -0.23 -0.00 0.13 -0.04 3.20 3.05 1iryA1 HIS 134 HD2 -0.22 -0.13 -0.64 -0.04 6.97 5.93 1iryA1 HIS 134 HE1 -0.21 -0.07 -0.16 -0.04 7.75 7.27 1iryA1 GLY 135 H -0.85 0.33 0.25 -0.55 8.43 7.61 1iryA1 GLY 135 HA2 -0.17 0.18 1.09 -0.51 4.01 4.60 1iryA1 GLY 135 HA3 -0.13 0.02 0.43 -0.51 4.01 3.82 1iryA1 TYR 136 H -0.27 0.34 0.26 -0.55 8.29 8.07 1iryA1 TYR 136 HA -0.19 0.14 1.10 -0.75 4.56 4.85 1iryA1 TYR 136 HB2 -0.05 0.02 -0.07 -0.04 3.06 2.92 1iryA1 TYR 136 HB3 -0.15 -0.03 0.10 -0.04 2.98 2.87 1iryA1 TYR 136 HD2 -0.04 0.10 -0.20 -0.04 7.15 6.97 1iryA1 TYR 136 HE2 0.03 -0.02 -0.27 -0.04 6.85 6.54 1iryA1 PHE 137 H 0.14 0.89 0.39 -0.55 8.34 9.21 1iryA1 PHE 137 HA 0.02 0.30 1.23 -0.75 4.62 5.42 1iryA1 PHE 137 HB2 -0.16 -0.01 0.15 -0.04 3.15 3.09 1iryA1 PHE 137 HB3 0.04 0.05 0.08 -0.04 3.06 3.20 1iryA1 PHE 137 HD2 -0.36 0.11 0.02 -0.04 7.28 7.00 1iryA1 PHE 137 HE2 -0.57 0.00 -0.07 -0.04 7.38 6.70 1iryA1 PHE 137 HZ 0.35 0.02 -0.12 -0.04 7.32 7.52 1iryA1 LYS 138 H 0.09 0.67 0.38 -0.55 8.42 9.01 1iryA1 LYS 138 HA 0.17 0.10 0.87 -0.75 4.32 4.71 1iryA1 LYS 138 HB2 -0.05 -0.01 0.12 -0.04 1.87 1.89 1iryA1 LYS 138 HB3 -0.01 -0.08 -0.01 -0.04 1.79 1.65 1iryA1 LYS 138 HG2 0.02 0.19 -0.03 -0.04 1.46 1.60 1iryA1 LYS 138 HG3 -0.10 -0.03 -0.07 -0.04 1.46 1.22 1iryA1 LYS 138 HD2 -0.07 0.00 -0.09 -0.04 1.69 1.49 1iryA1 LYS 138 HD3 -0.04 -0.04 -0.13 -0.04 1.68 1.43 1iryA1 LYS 138 HE2 -0.03 -0.02 -0.13 -0.04 2.99 2.78 1iryA1 LYS 138 HE3 0.00 0.04 -0.37 -0.04 2.99 2.62 1iryA1 PHE 139 H 0.24 0.68 0.37 -0.55 8.34 9.07 1iryA1 PHE 139 HA -0.10 0.24 1.14 -0.75 4.62 5.15 1iryA1 PHE 139 HB2 -0.07 0.08 0.01 -0.04 3.15 3.12 1iryA1 PHE 139 HB3 -0.20 -0.31 -0.09 -0.04 3.06 2.42 1iryA1 PHE 139 HD2 -0.07 -0.18 -0.61 -0.04 7.28 6.37 1iryA1 PHE 139 HE2 -0.55 0.07 -0.15 -0.04 7.38 6.71 1iryA1 PHE 139 HZ -0.31 -0.08 -0.17 -0.04 7.32 6.72 1iryA1 GLN 140 H -0.17 0.79 0.23 -0.55 8.47 8.77 1iryA1 GLN 140 HA -0.15 0.15 0.58 -0.75 4.36 4.19 1iryA1 GLN 140 HB2 -0.10 0.04 -0.04 -0.04 2.15 2.01 1iryA1 GLN 140 HB3 -0.12 -0.09 0.02 -0.04 2.02 1.79 1iryA1 GLN 140 HG2 -0.06 0.02 0.01 -0.04 2.40 2.32 1iryA1 GLN 140 HG3 -0.06 -0.03 -0.03 -0.04 2.39 2.22 1iryA1 GLN 140 HE21 -0.02 -0.03 0.12 -0.04 6.97 7.00 1iryA1 GLN 140 HE22 -0.02 0.03 0.08 -0.04 7.69 7.73 1iryA1 GLY 141 H -0.18 0.01 -0.35 -0.55 8.43 7.36 1iryA1 GLY 141 HA2 -0.23 0.15 0.36 -0.51 4.01 3.78 1iryA1 GLY 141 HA3 -0.01 0.08 0.41 -0.51 4.01 3.98 1iryA1 GLN 142 H 0.05 -0.16 0.16 -0.55 8.47 7.98 1iryA1 GLN 142 HA 0.23 0.11 0.35 -0.75 4.36 4.30 1iryA1 GLN 142 HB2 0.16 -0.07 -0.39 -0.04 2.15 1.81 1iryA1 GLN 142 HB3 0.18 0.03 -0.08 -0.04 2.02 2.10 1iryA1 GLN 142 HG2 0.16 -0.04 0.06 -0.04 2.40 2.54 1iryA1 GLN 142 HG3 0.28 0.06 0.30 -0.04 2.39 2.99 1iryA1 GLN 142 HE21 0.07 -0.03 0.01 -0.04 6.97 6.97 1iryA1 GLN 142 HE22 0.07 -0.02 -0.00 -0.04 7.69 7.69 1iryA1 ASP 143 H 0.03 -0.09 0.19 -0.55 8.40 7.98 1iryA1 ASP 143 HA -0.17 0.29 0.96 -0.75 4.63 4.95 1iryA1 ASP 143 HB2 -0.01 -0.01 0.01 -0.04 2.71 2.65 1iryA1 ASP 143 HB3 -0.00 0.07 0.08 -0.04 2.70 2.80 1iryA1 THR 144 H -0.14 -0.23 0.17 -0.55 8.28 7.54 1iryA1 THR 144 HA -0.23 0.25 0.83 -0.75 4.39 4.48 1iryA1 THR 144 HB -0.12 -0.14 0.11 -0.04 4.32 4.13 1iryA1 THR 144 HG23 -0.11 0.02 -0.14 -0.04 1.22 0.94 1iryA1 ILE 145 H -0.28 0.24 0.21 -0.55 8.25 7.88 1iryA1 ILE 145 HA -0.49 0.23 1.11 -0.75 4.18 4.27 1iryA1 ILE 145 HB -0.18 0.01 0.07 -0.04 1.89 1.75 1iryA1 ILE 145 HG12 -1.48 0.02 -0.24 -0.04 1.49 -0.26 1iryA1 ILE 145 HG13 -0.74 -0.02 -0.20 -0.04 1.21 0.21 1iryA1 ILE 145 HG23 0.00 0.02 -0.04 -0.04 0.93 0.87 1iryA1 ILE 145 HD13 -0.25 -0.03 -0.13 -0.04 0.88 0.42 1iryA1 LEU 146 H -0.08 0.73 0.35 -0.55 8.37 8.82 1iryA1 LEU 146 HA -0.04 0.21 0.92 -0.75 4.35 4.69 1iryA1 LEU 146 HB2 -0.05 0.01 -0.10 -0.04 1.64 1.46 1iryA1 LEU 146 HB3 -0.05 0.02 0.07 -0.04 1.64 1.64 1iryA1 LEU 146 HG -0.10 -0.15 -0.42 -0.04 1.64 0.92 1iryA1 LEU 146 HD13 -0.07 0.02 -0.23 -0.04 0.93 0.61 1iryA1 LEU 146 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.68 1iryA1 ASP 147 H -0.00 0.23 0.29 -0.55 8.40 8.37 1iryA1 ASP 147 HA -0.11 0.17 0.70 -0.75 4.63 4.64 1iryA1 ASP 147 HB2 -0.07 -0.05 -0.17 -0.04 2.71 2.38 1iryA1 ASP 147 HB3 -0.12 -0.04 0.01 -0.04 2.70 2.51 1iryA1 TYR 148 H -0.40 0.26 0.18 -0.55 8.29 7.79 1iryA1 TYR 148 HA -0.41 0.18 1.00 -0.75 4.56 4.58 1iryA1 TYR 148 HB2 -0.35 0.02 -0.01 -0.04 3.06 2.68 1iryA1 TYR 148 HB3 -0.04 0.00 -0.15 -0.04 2.98 2.75 1iryA1 TYR 148 HD2 0.06 -0.02 -0.23 -0.04 7.15 6.92 1iryA1 TYR 148 HE2 0.15 0.01 -0.02 -0.04 6.85 6.95 1iryA1 THR 149 H -0.65 0.33 0.18 -0.55 8.28 7.59 1iryA1 THR 149 HA -0.08 0.20 1.00 -0.75 4.39 4.76 1iryA1 THR 149 HB -0.06 0.02 0.01 -0.04 4.32 4.24 1iryA1 THR 149 HG23 -0.12 0.04 0.00 -0.04 1.22 1.10 1iryA1 LEU 150 H 0.08 0.25 0.18 -0.55 8.37 8.34 1iryA1 LEU 150 HA 0.25 0.15 0.93 -0.75 4.35 4.93 1iryA1 LEU 150 HB2 0.28 -0.00 0.08 -0.04 1.64 1.96 1iryA1 LEU 150 HB3 0.46 0.03 -0.07 -0.04 1.64 2.02 1iryA1 LEU 150 HG 0.57 0.07 -0.24 -0.04 1.64 2.00 1iryA1 LEU 150 HD13 0.49 -0.02 -0.23 -0.04 0.93 1.13 1iryA1 LEU 150 HD23 0.34 0.01 -0.04 -0.04 0.89 1.15 1iryA1 ARG 151 H 0.09 0.55 0.22 -0.55 8.46 8.77 1iryA1 ARG 151 HA 0.11 0.14 1.00 -0.75 4.34 4.82 1iryA1 ARG 151 HB2 -0.01 0.01 0.16 -0.04 1.90 2.03 1iryA1 ARG 151 HB3 0.02 0.04 0.06 -0.04 1.80 1.88 1iryA1 ARG 151 HG2 0.02 -0.06 -0.25 -0.04 1.67 1.34 1iryA1 ARG 151 HG3 -0.02 -0.01 -0.06 -0.04 1.67 1.54 1iryA1 ARG 151 HD2 0.05 0.22 0.04 -0.04 3.22 3.49 1iryA1 ARG 151 HD3 0.02 -0.10 -0.16 -0.04 3.22 2.94 1iryA1 GLU 152 H 0.12 0.14 0.16 -0.55 8.60 8.48 1iryA1 GLU 152 HA 0.22 0.08 0.82 -0.75 4.29 4.66 1iryA1 GLU 152 HB2 0.08 -0.04 0.10 -0.04 2.09 2.19 1iryA1 GLU 152 HB3 0.11 0.14 0.13 -0.04 1.99 2.33 1iryA1 GLU 152 HG2 0.19 -0.08 -0.07 -0.04 2.34 2.34 1iryA1 GLU 152 HG3 0.10 -0.01 0.06 -0.04 2.34 2.45 1iryA1 VAL 153 H 0.11 0.87 0.41 -0.55 8.24 9.07 1iryA1 VAL 153 HA 0.03 0.12 0.87 -0.75 4.13 4.39 1iryA1 VAL 153 HB 0.01 -0.02 0.04 -0.04 2.12 2.11 1iryA1 VAL 153 HG13 -0.01 -0.00 -0.28 -0.04 0.97 0.64 1iryA1 VAL 153 HG23 0.03 -0.01 -0.26 -0.04 0.95 0.67 1iryA1 ASP 154 H 0.01 0.11 0.17 -0.55 8.40 8.15 1iryA1 ASP 154 HA 0.02 0.11 0.53 -0.75 4.63 4.54 1iryA1 ASP 154 HB2 0.03 -0.08 -0.17 -0.04 2.71 2.44 1iryA1 ASP 154 HB3 0.02 -0.02 -0.02 -0.04 2.70 2.64 1iryA1 THR 155 H 0.01 0.02 0.18 -0.55 8.28 7.94 1iryA1 THR 155 HA 0.01 0.24 0.82 -0.75 4.39 4.71 1iryA1 THR 155 HB 0.00 0.02 0.02 -0.04 4.32 4.33 1iryA1 THR 155 HG23 0.01 0.01 0.09 -0.04 1.22 1.28 1iryA1 VAL 156 H 0.00 0.12 0.07 -0.55 8.24 7.87 1iryA1 VAL 156 HA -0.01 0.25 0.70 -0.75 4.13 4.32 1iryA1 VAL 156 HB -0.00 0.01 0.05 -0.04 2.12 2.14 1iryA1 VAL 156 HG13 -0.01 0.01 0.02 -0.04 0.97 0.96 1iryA1 VAL 156 HG23 -0.00 0.02 -0.23 -0.04 0.95 0.70