============================================================================= 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 0.840 242.125 -8.197 4.079 -99.200 -91.000 PHE 27 1.000 241.291 -1.427 17.322 -99.200 -91.000 TRP 32 1.040 246.221 11.930 7.940 -99.200 -91.000 TRP6 32 1.020 244.821 13.827 7.839 -99.200 -91.000 PHE 35 1.000 240.469 5.835 0.156 -99.200 -91.000 HIS 65 0.900 245.103 5.363 -12.804 -99.200 -91.000 PHE 72 1.000 251.896 -5.880 5.210 -99.200 -91.000 PHE 74 1.000 249.438 -11.119 10.408 -99.200 -91.000 HIS 84 0.900 248.085 -5.982 -7.191 -99.200 -91.000 PHE 86 1.000 244.720 -2.199 -8.327 -99.200 -91.000 TRP 105 1.040 239.745 15.506 -1.516 -99.200 -91.000 TRP6 105 1.020 239.496 15.207 -3.843 -99.200 -91.000 PHE 106 1.000 246.038 17.456 4.132 -99.200 -91.000 PHE 113 1.000 254.725 8.908 2.825 -99.200 -91.000 TRP 117 1.040 248.685 -0.143 8.737 -99.200 -91.000 TRP6 117 1.020 248.359 -2.101 7.460 -99.200 -91.000 TYR 122 0.840 259.185 0.246 4.756 -99.200 -91.000 TRP 123 1.040 252.456 1.465 0.149 -99.200 -91.000 TRP6 123 1.020 250.667 2.560 -0.937 -99.200 -91.000 PHE 124 1.000 251.893 7.048 0.528 -99.200 -91.000 PHE 133 1.000 257.262 -1.415 -3.796 -99.200 -91.000 HIS 134 0.900 254.364 -7.686 -6.819 -99.200 -91.000 TYR 136 0.840 257.546 -11.578 3.073 -99.200 -91.000 PHE 137 1.000 256.569 -3.969 3.359 -99.200 -91.000 PHE 139 1.000 252.183 -5.891 10.095 -99.200 -91.000 TYR 148 0.840 262.922 -2.556 5.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iryA12 MET 1 HA 0.00 -0.02 0.20 -0.75 4.52 3.94 1iryA12 MET 1 HB2 0.01 0.01 0.10 -0.04 2.15 2.24 1iryA12 MET 1 HB3 0.01 -0.00 -0.07 -0.04 2.03 1.92 1iryA12 MET 1 HG2 0.01 -0.01 0.02 -0.04 2.63 2.60 1iryA12 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.56 1iryA12 MET 1 HE3 0.01 0.02 0.03 -0.04 2.10 2.11 1iryA12 GLY 2 H 0.02 0.19 0.11 -0.55 8.43 8.21 1iryA12 GLY 2 HA2 0.01 0.19 0.89 -0.51 4.01 4.59 1iryA12 GLY 2 HA3 0.02 -0.04 0.27 -0.51 4.01 3.74 1iryA12 ALA 3 H 0.02 0.23 0.14 -0.55 8.40 8.25 1iryA12 ALA 3 HA 0.02 0.13 0.35 -0.75 4.34 4.09 1iryA12 ALA 3 HB3 0.03 0.02 -0.04 -0.04 1.41 1.39 1iryA12 SER 4 H 0.05 0.19 0.03 -0.55 8.46 8.18 1iryA12 SER 4 HA 0.07 -0.12 0.47 -0.75 4.49 4.16 1iryA12 SER 4 HB2 0.02 0.17 0.07 -0.04 3.95 4.17 1iryA12 SER 4 HB3 0.02 -0.00 -0.23 -0.04 3.93 3.67 1iryA12 ARG 5 H 0.13 0.45 0.15 -0.55 8.46 8.64 1iryA12 ARG 5 HA 0.20 0.02 0.46 -0.75 4.34 4.27 1iryA12 ARG 5 HB2 0.16 0.07 0.48 -0.04 1.90 2.57 1iryA12 ARG 5 HB3 0.32 -0.03 0.10 -0.04 1.80 2.14 1iryA12 ARG 5 HG2 0.14 -0.16 0.15 -0.04 1.67 1.76 1iryA12 ARG 5 HG3 0.17 0.08 0.12 -0.04 1.67 2.00 1iryA12 ARG 5 HD2 0.10 0.02 0.01 -0.04 3.22 3.31 1iryA12 ARG 5 HD3 0.26 -0.01 0.02 -0.04 3.22 3.45 1iryA12 LEU 6 H 0.13 0.24 0.47 -0.55 8.37 8.66 1iryA12 LEU 6 HA 0.15 0.19 0.88 -0.75 4.35 4.82 1iryA12 LEU 6 HB2 0.04 0.11 0.28 -0.04 1.64 2.04 1iryA12 LEU 6 HB3 0.02 -0.09 0.28 -0.04 1.64 1.80 1iryA12 LEU 6 HG 0.03 0.04 0.16 -0.04 1.64 1.83 1iryA12 LEU 6 HD13 -0.01 -0.01 0.07 -0.04 0.93 0.94 1iryA12 LEU 6 HD23 0.02 -0.03 0.00 -0.04 0.89 0.84 1iryA12 TYR 7 H 0.27 0.62 0.27 -0.55 8.29 8.90 1iryA12 TYR 7 HA 0.02 0.08 0.84 -0.75 4.56 4.75 1iryA12 TYR 7 HB2 0.09 0.04 -0.11 -0.04 3.06 3.04 1iryA12 TYR 7 HB3 0.03 -0.02 -0.00 -0.04 2.98 2.95 1iryA12 TYR 7 HD2 0.04 -0.03 -0.57 -0.04 7.15 6.54 1iryA12 TYR 7 HE2 0.03 0.00 -0.07 -0.04 6.85 6.77 1iryA12 THR 8 H 0.14 0.06 0.05 -0.55 8.28 7.98 1iryA12 THR 8 HA 0.09 0.18 1.01 -0.75 4.39 4.91 1iryA12 THR 8 HB -0.06 -0.01 0.11 -0.04 4.32 4.32 1iryA12 THR 8 HG23 -0.06 0.11 -0.14 -0.04 1.22 1.09 1iryA12 LEU 9 H 0.05 0.30 0.16 -0.55 8.37 8.33 1iryA12 LEU 9 HA 0.01 0.11 0.50 -0.75 4.35 4.21 1iryA12 LEU 9 HB2 -0.09 0.02 -0.38 -0.04 1.64 1.15 1iryA12 LEU 9 HB3 -0.25 -0.07 0.13 -0.04 1.64 1.41 1iryA12 LEU 9 HG -0.07 0.05 -0.11 -0.04 1.64 1.48 1iryA12 LEU 9 HD13 -0.56 -0.01 -0.13 -0.04 0.93 0.18 1iryA12 LEU 9 HD23 0.08 -0.03 -0.30 -0.04 0.89 0.59 1iryA12 VAL 10 H 0.10 0.46 0.07 -0.55 8.24 8.32 1iryA12 VAL 10 HA 0.17 0.34 1.13 -0.75 4.13 5.01 1iryA12 VAL 10 HB 0.10 -0.04 -0.04 -0.04 2.12 2.10 1iryA12 VAL 10 HG13 0.27 -0.03 0.23 -0.04 0.97 1.39 1iryA12 VAL 10 HG23 0.23 -0.04 -0.21 -0.04 0.95 0.89 1iryA12 LEU 11 H 0.17 0.93 0.47 -0.55 8.37 9.40 1iryA12 LEU 11 HA 0.01 0.17 1.01 -0.75 4.35 4.78 1iryA12 LEU 11 HB2 0.33 0.04 0.08 -0.04 1.64 2.05 1iryA12 LEU 11 HB3 0.01 0.00 0.06 -0.04 1.64 1.68 1iryA12 LEU 11 HG 0.28 -0.09 -0.09 -0.04 1.64 1.70 1iryA12 LEU 11 HD13 -0.14 -0.00 -0.09 -0.04 0.93 0.66 1iryA12 LEU 11 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.78 1iryA12 VAL 12 H 0.15 0.31 0.11 -0.55 8.24 8.25 1iryA12 VAL 12 HA 0.06 0.10 0.58 -0.75 4.13 4.11 1iryA12 VAL 12 HB -0.10 0.00 0.21 -0.04 2.12 2.18 1iryA12 VAL 12 HG13 -0.08 0.06 -0.23 -0.04 0.97 0.68 1iryA12 VAL 12 HG23 0.14 -0.01 -0.12 -0.04 0.95 0.92 1iryA12 LEU 13 H -0.01 0.50 0.12 -0.55 8.37 8.44 1iryA12 LEU 13 HA -0.06 0.03 0.94 -0.75 4.35 4.51 1iryA12 LEU 13 HB2 -0.15 -0.11 -0.06 -0.04 1.64 1.28 1iryA12 LEU 13 HB3 -0.11 0.05 0.10 -0.04 1.64 1.65 1iryA12 LEU 13 HG -0.13 0.02 -0.13 -0.04 1.64 1.36 1iryA12 LEU 13 HD13 -0.03 0.00 -0.16 -0.04 0.93 0.70 1iryA12 LEU 13 HD23 -0.14 -0.03 -0.10 -0.04 0.89 0.58 1iryA12 GLN 14 H -0.03 0.77 0.49 -0.55 8.47 9.15 1iryA12 GLN 14 HA -0.02 0.25 0.89 -0.75 4.36 4.73 1iryA12 GLN 14 HB2 0.02 0.11 0.20 -0.04 2.15 2.44 1iryA12 GLN 14 HB3 0.02 -0.07 0.06 -0.04 2.02 2.00 1iryA12 GLN 14 HG2 0.01 0.04 0.05 -0.04 2.40 2.46 1iryA12 GLN 14 HG3 0.01 0.02 -0.10 -0.04 2.39 2.28 1iryA12 GLN 14 HE21 0.09 -0.01 -0.02 -0.04 6.97 7.00 1iryA12 GLN 14 HE22 0.14 -0.00 -0.02 -0.04 7.69 7.77 1iryA12 PRO 15 HA -0.01 0.12 0.34 -0.51 4.44 4.37 1iryA12 PRO 15 HB2 -0.01 0.02 0.23 -0.04 2.28 2.48 1iryA12 PRO 15 HB3 -0.02 0.08 0.15 -0.04 2.02 2.18 1iryA12 PRO 15 HG2 -0.00 0.00 0.02 -0.04 2.03 2.01 1iryA12 PRO 15 HG3 -0.02 0.06 0.09 -0.04 2.03 2.11 1iryA12 PRO 15 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 1iryA12 PRO 15 HD3 -0.04 0.21 0.20 -0.04 3.65 3.98 1iryA12 GLN 16 H 0.02 0.48 -0.90 -0.55 8.47 7.52 1iryA12 GLN 16 HA 0.02 0.09 0.57 -0.75 4.36 4.29 1iryA12 GLN 16 HB2 0.04 -0.06 -0.24 -0.04 2.15 1.85 1iryA12 GLN 16 HB3 0.05 -0.00 -0.09 -0.04 2.02 1.93 1iryA12 GLN 16 HG2 0.02 0.30 0.07 -0.04 2.40 2.75 1iryA12 GLN 16 HG3 0.03 -0.04 -0.03 -0.04 2.39 2.30 1iryA12 GLN 16 HE21 0.03 -0.00 0.00 -0.04 6.97 6.95 1iryA12 GLN 16 HE22 0.02 -0.03 0.02 -0.04 7.69 7.67 1iryA12 ARG 17 H 0.04 0.10 0.14 -0.55 8.46 8.20 1iryA12 ARG 17 HA 0.07 0.00 1.01 -0.75 4.34 4.67 1iryA12 ARG 17 HB2 0.16 -0.03 -0.04 -0.04 1.90 1.95 1iryA12 ARG 17 HB3 0.16 0.26 0.14 -0.04 1.80 2.32 1iryA12 ARG 17 HG2 0.09 0.07 -0.68 -0.04 1.67 1.11 1iryA12 ARG 17 HG3 0.12 -0.05 -0.15 -0.04 1.67 1.54 1iryA12 ARG 17 HD2 0.23 0.01 -0.09 -0.04 3.22 3.33 1iryA12 ARG 17 HD3 0.13 0.02 -0.12 -0.04 3.22 3.21 1iryA12 VAL 18 H 0.07 0.77 0.16 -0.55 8.24 8.69 1iryA12 VAL 18 HA -0.07 0.24 1.05 -0.75 4.13 4.59 1iryA12 VAL 18 HB 0.00 0.01 -0.19 -0.04 2.12 1.91 1iryA12 VAL 18 HG13 0.07 -0.01 -0.31 -0.04 0.97 0.69 1iryA12 VAL 18 HG23 -0.01 -0.01 -0.30 -0.04 0.95 0.59 1iryA12 LEU 19 H -0.15 0.35 0.04 -0.55 8.37 8.06 1iryA12 LEU 19 HA -0.34 0.30 0.99 -0.75 4.35 4.55 1iryA12 LEU 19 HB2 -1.12 0.03 -0.08 -0.04 1.64 0.43 1iryA12 LEU 19 HB3 -0.32 -0.07 0.16 -0.04 1.64 1.37 1iryA12 LEU 19 HG -0.03 -0.04 -0.29 -0.04 1.64 1.24 1iryA12 LEU 19 HD13 -0.61 -0.01 -0.21 -0.04 0.93 0.06 1iryA12 LEU 19 HD23 -0.61 0.00 -0.10 -0.04 0.89 0.14 1iryA12 LEU 20 H -0.03 0.58 0.23 -0.55 8.37 8.60 1iryA12 LEU 20 HA -0.07 0.15 0.91 -0.75 4.35 4.58 1iryA12 LEU 20 HB2 0.06 0.07 0.05 -0.04 1.64 1.78 1iryA12 LEU 20 HB3 0.29 0.01 -0.10 -0.04 1.64 1.80 1iryA12 LEU 20 HG 0.07 -0.05 -0.33 -0.04 1.64 1.29 1iryA12 LEU 20 HD13 0.06 0.02 -0.19 -0.04 0.93 0.78 1iryA12 LEU 20 HD23 0.10 0.03 -0.24 -0.04 0.89 0.74 1iryA12 GLY 21 H -0.13 0.40 0.22 -0.55 8.43 8.37 1iryA12 GLY 21 HA2 0.28 0.04 0.68 -0.51 4.01 4.50 1iryA12 GLY 21 HA3 0.30 0.07 0.29 -0.51 4.01 4.16 1iryA12 MET 22 H 0.17 0.50 0.10 -0.55 8.47 8.69 1iryA12 MET 22 HA -0.00 0.55 1.02 -0.75 4.52 5.33 1iryA12 MET 22 HB2 -0.15 -0.10 -0.19 -0.04 2.15 1.67 1iryA12 MET 22 HB3 -0.03 0.22 0.10 -0.04 2.03 2.28 1iryA12 MET 22 HG2 -0.19 0.13 -0.24 -0.04 2.63 2.29 1iryA12 MET 22 HG3 -0.34 -0.09 -0.01 -0.04 2.56 2.07 1iryA12 MET 22 HE3 -2.34 0.04 -0.40 -0.04 2.10 -0.64 1iryA12 LYS 23 H -0.06 0.41 0.14 -0.55 8.42 8.36 1iryA12 LYS 23 HA 0.02 0.22 0.45 -0.75 4.32 4.26 1iryA12 LYS 23 HB2 -0.01 0.15 -0.42 -0.04 1.87 1.55 1iryA12 LYS 23 HB3 0.00 -0.19 -0.50 -0.04 1.79 1.07 1iryA12 LYS 23 HG2 0.03 0.08 -0.05 -0.04 1.46 1.48 1iryA12 LYS 23 HG3 0.04 0.07 -0.16 -0.04 1.46 1.36 1iryA12 LYS 23 HD2 0.03 -0.07 0.09 -0.04 1.69 1.69 1iryA12 LYS 23 HD3 0.04 0.02 0.05 -0.04 1.68 1.76 1iryA12 LYS 23 HE2 0.09 0.02 -0.42 -0.04 2.99 2.64 1iryA12 LYS 23 HE3 0.05 -0.16 -0.55 -0.04 2.99 2.29 1iryA12 LYS 24 H 0.01 0.16 -0.25 -0.55 8.42 7.78 1iryA12 LYS 24 HA -0.03 0.15 0.62 -0.75 4.32 4.31 1iryA12 LYS 24 HB2 0.01 -0.19 -0.32 -0.04 1.87 1.33 1iryA12 LYS 24 HB3 0.00 0.18 -0.01 -0.04 1.79 1.92 1iryA12 LYS 24 HG2 0.00 -0.03 -0.00 -0.04 1.46 1.40 1iryA12 LYS 24 HG3 -0.01 -0.06 -0.00 -0.04 1.46 1.35 1iryA12 LYS 24 HD2 0.01 -0.10 -0.40 -0.04 1.69 1.15 1iryA12 LYS 24 HD3 0.02 0.25 -0.03 -0.04 1.68 1.89 1iryA12 LYS 24 HE2 0.01 -0.11 -0.04 -0.04 2.99 2.81 1iryA12 LYS 24 HE3 0.03 0.06 0.04 -0.04 2.99 3.08 1iryA12 ARG 25 H 0.01 0.13 0.07 -0.55 8.46 8.12 1iryA12 ARG 25 HA -0.01 0.07 0.47 -0.75 4.34 4.11 1iryA12 ARG 25 HB2 0.01 -0.03 -0.01 -0.04 1.90 1.83 1iryA12 ARG 25 HB3 -0.00 0.14 0.12 -0.04 1.80 2.02 1iryA12 ARG 25 HG2 0.01 -0.01 -0.05 -0.04 1.67 1.57 1iryA12 ARG 25 HG3 0.00 0.06 -0.39 -0.04 1.67 1.31 1iryA12 ARG 25 HD2 0.02 -0.15 0.26 -0.04 3.22 3.30 1iryA12 ARG 25 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.14 1iryA12 GLY 26 H -0.00 0.24 0.14 -0.55 8.43 8.26 1iryA12 GLY 26 HA2 0.09 0.07 0.33 -0.51 4.01 3.98 1iryA12 GLY 26 HA3 0.11 0.20 0.99 -0.51 4.01 4.80 1iryA12 PHE 27 H 0.28 0.24 0.06 -0.55 8.34 8.36 1iryA12 PHE 27 HA 0.02 0.19 0.82 -0.75 4.62 4.89 1iryA12 PHE 27 HB2 0.02 -0.01 0.19 -0.04 3.15 3.31 1iryA12 PHE 27 HB3 0.03 0.06 0.17 -0.04 3.06 3.28 1iryA12 PHE 27 HD2 0.02 -0.04 -0.07 -0.04 7.28 7.15 1iryA12 PHE 27 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 1iryA12 PHE 27 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.26 1iryA12 GLY 28 H -0.01 0.23 -0.19 -0.55 8.43 7.90 1iryA12 GLY 28 HA2 0.02 0.09 0.19 -0.51 4.01 3.81 1iryA12 GLY 28 HA3 0.04 0.19 0.61 -0.51 4.01 4.34 1iryA12 ALA 29 H -0.01 -0.08 -0.34 -0.55 8.40 7.43 1iryA12 ALA 29 HA -0.05 0.18 -0.24 -0.75 4.34 3.47 1iryA12 ALA 29 HB3 -0.04 0.04 -0.31 -0.04 1.41 1.07 1iryA12 GLY 30 H -0.15 0.56 0.25 -0.55 8.43 8.55 1iryA12 GLY 30 HA2 -0.29 -0.02 0.33 -0.51 4.01 3.52 1iryA12 GLY 30 HA3 -0.16 0.06 0.62 -0.51 4.01 4.02 1iryA12 ARG 31 H -0.22 0.16 0.17 -0.55 8.46 8.02 1iryA12 ARG 31 HA -0.34 0.05 0.94 -0.75 4.34 4.24 1iryA12 ARG 31 HB2 -0.04 0.01 0.11 -0.04 1.90 1.94 1iryA12 ARG 31 HB3 0.02 0.20 -0.02 -0.04 1.80 1.96 1iryA12 ARG 31 HG2 -0.09 0.10 -0.76 -0.04 1.67 0.87 1iryA12 ARG 31 HG3 -0.02 -0.12 -0.26 -0.04 1.67 1.22 1iryA12 ARG 31 HD2 0.07 0.02 -0.16 -0.04 3.22 3.11 1iryA12 ARG 31 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1iryA12 TRP 32 H -0.12 0.16 0.26 -0.55 7.97 7.72 1iryA12 TRP 32 HA 0.04 0.33 0.64 -0.75 4.62 4.88 1iryA12 TRP 32 HB2 0.07 -0.07 -0.14 -0.04 3.23 3.05 1iryA12 TRP 32 HB3 0.08 -0.03 -0.20 -0.04 3.23 3.03 1iryA12 TRP 32 HD1 0.05 0.04 0.10 -0.04 7.22 7.37 1iryA12 TRP 32 HE1 0.05 -0.04 0.04 -0.04 10.20 10.21 1iryA12 TRP 32 HE3 0.11 0.07 -0.13 -0.04 7.59 7.60 1iryA12 TRP 32 HZ2 0.13 -0.02 -0.02 -0.04 7.44 7.49 1iryA12 TRP 32 HZ3 0.11 0.02 -0.08 -0.04 7.13 7.14 1iryA12 TRP 32 HH2 0.28 -0.01 -0.04 -0.04 7.19 7.38 1iryA12 ASN 33 H 0.14 0.36 0.29 -0.55 8.53 8.77 1iryA12 ASN 33 HA 0.11 -0.08 0.41 -0.75 4.76 4.45 1iryA12 ASN 33 HB2 0.03 0.29 -0.13 -0.04 2.88 3.03 1iryA12 ASN 33 HB3 -0.08 0.10 -0.05 -0.04 2.79 2.71 1iryA12 ASN 33 HD21 -0.49 0.12 -0.05 -0.04 7.03 6.57 1iryA12 ASN 33 HD22 -0.67 -0.14 -0.09 -0.04 7.74 6.81 1iryA12 GLY 34 H 0.07 0.03 0.11 -0.55 8.43 8.10 1iryA12 GLY 34 HA2 -0.48 0.10 0.48 -0.51 4.01 3.60 1iryA12 GLY 34 HA3 -0.02 -0.05 0.25 -0.51 4.01 3.68 1iryA12 PHE 35 H -0.33 0.60 0.33 -0.55 8.34 8.39 1iryA12 PHE 35 HA -0.00 0.23 0.91 -0.75 4.62 5.01 1iryA12 PHE 35 HB2 -0.00 -0.08 0.25 -0.04 3.15 3.27 1iryA12 PHE 35 HB3 0.00 0.07 0.11 -0.04 3.06 3.20 1iryA12 PHE 35 HD2 0.02 0.01 0.04 -0.04 7.28 7.31 1iryA12 PHE 35 HE2 0.00 -0.11 -0.06 -0.04 7.38 7.17 1iryA12 PHE 35 HZ -0.06 0.01 -0.17 -0.04 7.32 7.06 1iryA12 GLY 36 H 0.02 0.28 0.11 -0.55 8.43 8.29 1iryA12 GLY 36 HA2 0.05 0.10 0.66 -0.51 4.01 4.30 1iryA12 GLY 36 HA3 0.02 0.06 0.34 -0.51 4.01 3.92 1iryA12 GLY 37 H 0.05 0.07 0.10 -0.55 8.43 8.12 1iryA12 GLY 37 HA2 0.01 0.08 0.61 -0.51 4.01 4.21 1iryA12 GLY 37 HA3 -0.03 0.11 0.24 -0.51 4.01 3.83 1iryA12 LYS 38 H -0.33 0.15 0.09 -0.55 8.42 7.77 1iryA12 LYS 38 HA -1.06 0.05 0.48 -0.75 4.32 3.04 1iryA12 LYS 38 HB2 -0.80 0.08 0.04 -0.04 1.87 1.14 1iryA12 LYS 38 HB3 -1.22 -0.01 0.09 -0.04 1.79 0.61 1iryA12 LYS 38 HG2 -0.23 -0.00 -0.47 -0.04 1.46 0.71 1iryA12 LYS 38 HG3 -0.19 0.02 -0.10 -0.04 1.46 1.14 1iryA12 LYS 38 HD2 -0.09 0.04 -0.03 -0.04 1.69 1.56 1iryA12 LYS 38 HD3 -0.18 -0.02 0.08 -0.04 1.68 1.51 1iryA12 LYS 38 HE2 -0.15 -0.15 -0.09 -0.04 2.99 2.55 1iryA12 LYS 38 HE3 -0.12 -0.03 -0.10 -0.04 2.99 2.70 1iryA12 VAL 39 H -0.26 0.63 0.33 -0.55 8.24 8.40 1iryA12 VAL 39 HA -0.11 -0.06 0.49 -0.75 4.13 3.70 1iryA12 VAL 39 HB -0.06 0.03 0.21 -0.04 2.12 2.26 1iryA12 VAL 39 HG13 -0.05 -0.04 -0.28 -0.04 0.97 0.56 1iryA12 VAL 39 HG23 -0.04 -0.01 -0.11 -0.04 0.95 0.75 1iryA12 GLN 40 H -0.08 0.08 0.13 -0.55 8.47 8.05 1iryA12 GLN 40 HA -0.07 0.07 0.23 -0.75 4.36 3.83 1iryA12 GLN 40 HB2 -0.05 -0.09 -0.05 -0.04 2.15 1.92 1iryA12 GLN 40 HB3 -0.04 0.06 -0.08 -0.04 2.02 1.92 1iryA12 GLN 40 HG2 -0.06 0.04 0.02 -0.04 2.40 2.36 1iryA12 GLN 40 HG3 -0.06 -0.00 0.01 -0.04 2.39 2.30 1iryA12 GLN 40 HE21 -0.04 -0.05 -0.08 -0.04 6.97 6.76 1iryA12 GLN 40 HE22 -0.03 0.03 -0.04 -0.04 7.69 7.60 1iryA12 GLU 41 H -0.04 0.11 0.08 -0.55 8.60 8.21 1iryA12 GLU 41 HA -0.03 0.07 0.43 -0.75 4.29 4.01 1iryA12 GLU 41 HB2 -0.02 -0.01 0.16 -0.04 2.09 2.18 1iryA12 GLU 41 HB3 -0.02 0.01 0.21 -0.04 1.99 2.15 1iryA12 GLU 41 HG2 -0.01 0.01 0.00 -0.04 2.34 2.30 1iryA12 GLU 41 HG3 -0.01 0.02 0.03 -0.04 2.34 2.33 1iryA12 GLY 42 H -0.02 0.31 0.41 -0.55 8.43 8.58 1iryA12 GLY 42 HA2 -0.02 0.00 0.34 -0.51 4.01 3.83 1iryA12 GLY 42 HA3 -0.02 0.12 0.70 -0.51 4.01 4.31 1iryA12 GLU 43 H -0.03 0.33 0.07 -0.55 8.60 8.42 1iryA12 GLU 43 HA -0.02 0.23 0.83 -0.75 4.29 4.58 1iryA12 GLU 43 HB2 -0.04 -0.01 0.02 -0.04 2.09 2.03 1iryA12 GLU 43 HB3 -0.04 0.02 -0.33 -0.04 1.99 1.60 1iryA12 GLU 43 HG2 -0.06 0.01 -0.15 -0.04 2.34 2.10 1iryA12 GLU 43 HG3 -0.05 0.03 -0.35 -0.04 2.34 1.93 1iryA12 THR 44 H -0.03 0.14 0.16 -0.55 8.28 8.00 1iryA12 THR 44 HA -0.01 0.31 0.95 -0.75 4.39 4.89 1iryA12 THR 44 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 1iryA12 THR 44 HG23 -0.00 0.05 -0.08 -0.04 1.22 1.15 1iryA12 ILE 45 H 0.01 0.31 0.18 -0.55 8.25 8.20 1iryA12 ILE 45 HA -0.05 0.12 0.30 -0.75 4.18 3.80 1iryA12 ILE 45 HB 0.17 -0.00 0.10 -0.04 1.89 2.12 1iryA12 ILE 45 HG12 0.06 0.18 0.08 -0.04 1.49 1.77 1iryA12 ILE 45 HG13 0.01 -0.03 0.09 -0.04 1.21 1.25 1iryA12 ILE 45 HG23 0.14 0.01 0.03 -0.04 0.93 1.06 1iryA12 ILE 45 HD13 -0.02 0.01 0.06 -0.04 0.88 0.89 1iryA12 GLU 46 H -0.06 0.08 -0.44 -0.55 8.60 7.63 1iryA12 GLU 46 HA -0.62 0.12 0.44 -0.75 4.29 3.47 1iryA12 GLU 46 HB2 -0.01 0.00 0.05 -0.04 2.09 2.08 1iryA12 GLU 46 HB3 -0.07 0.06 -0.07 -0.04 1.99 1.87 1iryA12 GLU 46 HG2 -0.18 -0.03 0.01 -0.04 2.34 2.10 1iryA12 GLU 46 HG3 -0.03 0.01 -0.03 -0.04 2.34 2.24 1iryA12 ASP 47 H -0.09 0.18 -0.16 -0.55 8.40 7.79 1iryA12 ASP 47 HA -0.08 0.14 0.59 -0.75 4.63 4.52 1iryA12 ASP 47 HB2 -0.05 -0.08 0.20 -0.04 2.71 2.74 1iryA12 ASP 47 HB3 -0.05 0.01 0.08 -0.04 2.70 2.69 1iryA12 GLY 48 H -0.09 0.75 0.01 -0.55 8.43 8.54 1iryA12 GLY 48 HA2 -0.08 0.07 0.44 -0.51 4.01 3.93 1iryA12 GLY 48 HA3 -0.09 0.10 0.19 -0.51 4.01 3.70 1iryA12 ALA 49 H -0.17 0.44 -0.28 -0.55 8.40 7.84 1iryA12 ALA 49 HA -0.08 0.09 0.42 -0.75 4.34 4.02 1iryA12 ALA 49 HB3 -0.30 0.03 0.04 -0.04 1.41 1.14 1iryA12 ARG 50 H -0.15 0.20 -0.53 -0.55 8.46 7.42 1iryA12 ARG 50 HA -0.09 0.05 0.56 -0.75 4.34 4.11 1iryA12 ARG 50 HB2 -0.10 0.08 0.32 -0.04 1.90 2.15 1iryA12 ARG 50 HB3 -0.07 -0.02 0.02 -0.04 1.80 1.69 1iryA12 ARG 50 HG2 -0.09 -0.11 0.03 -0.04 1.67 1.47 1iryA12 ARG 50 HG3 -0.17 0.06 0.09 -0.04 1.67 1.60 1iryA12 ARG 50 HD2 -0.08 -0.02 -0.06 -0.04 3.22 3.02 1iryA12 ARG 50 HD3 -0.06 0.06 -0.02 -0.04 3.22 3.15 1iryA12 ARG 51 H -0.08 0.75 0.07 -0.55 8.46 8.65 1iryA12 ARG 51 HA -0.05 0.03 0.40 -0.75 4.34 3.96 1iryA12 ARG 51 HB2 -0.05 0.11 0.18 -0.04 1.90 2.10 1iryA12 ARG 51 HB3 -0.05 0.02 0.03 -0.04 1.80 1.75 1iryA12 ARG 51 HG2 -0.04 -0.01 -0.02 -0.04 1.67 1.56 1iryA12 ARG 51 HG3 -0.04 -0.01 0.06 -0.04 1.67 1.64 1iryA12 ARG 51 HD2 -0.04 -0.02 0.03 -0.04 3.22 3.15 1iryA12 ARG 51 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 1iryA12 GLU 52 H -0.06 0.31 -0.50 -0.55 8.60 7.80 1iryA12 GLU 52 HA -0.03 0.09 0.52 -0.75 4.29 4.11 1iryA12 GLU 52 HB2 -0.03 0.14 -0.02 -0.04 2.09 2.14 1iryA12 GLU 52 HB3 -0.01 -0.00 -0.09 -0.04 1.99 1.84 1iryA12 GLU 52 HG2 -0.06 -0.12 -0.01 -0.04 2.34 2.11 1iryA12 GLU 52 HG3 -0.06 -0.01 -0.04 -0.04 2.34 2.18 1iryA12 LEU 53 H -0.06 0.14 -0.67 -0.55 8.37 7.24 1iryA12 LEU 53 HA -0.08 0.05 0.48 -0.75 4.35 4.05 1iryA12 LEU 53 HB2 -0.02 0.17 0.23 -0.04 1.64 1.98 1iryA12 LEU 53 HB3 -0.07 0.07 0.33 -0.04 1.64 1.93 1iryA12 LEU 53 HG -0.16 0.23 -0.27 -0.04 1.64 1.40 1iryA12 LEU 53 HD13 -0.29 -0.04 0.01 -0.04 0.93 0.57 1iryA12 LEU 53 HD23 -0.03 -0.06 -0.07 -0.04 0.89 0.69 1iryA12 GLN 54 H -0.08 0.51 -0.11 -0.55 8.47 8.25 1iryA12 GLN 54 HA -0.11 0.05 -0.07 -0.75 4.36 3.48 1iryA12 GLN 54 HB2 -0.05 -0.11 -0.05 -0.04 2.15 1.89 1iryA12 GLN 54 HB3 -0.05 0.14 0.03 -0.04 2.02 2.09 1iryA12 GLN 54 HG2 -0.04 0.08 -0.41 -0.04 2.40 1.99 1iryA12 GLN 54 HG3 -0.04 -0.07 -0.13 -0.04 2.39 2.11 1iryA12 GLN 54 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1iryA12 GLN 54 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 1iryA12 GLU 55 H -0.07 0.16 -0.79 -0.55 8.60 7.36 1iryA12 GLU 55 HA -0.04 0.08 0.51 -0.75 4.29 4.09 1iryA12 GLU 55 HB2 -0.03 0.08 0.06 -0.04 2.09 2.16 1iryA12 GLU 55 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.91 1iryA12 GLU 55 HG2 -0.03 -0.05 -0.07 -0.04 2.34 2.15 1iryA12 GLU 55 HG3 -0.03 0.02 0.01 -0.04 2.34 2.31 1iryA12 GLU 56 H -0.10 0.30 -0.33 -0.55 8.60 7.92 1iryA12 GLU 56 HA 0.02 0.11 0.56 -0.75 4.29 4.22 1iryA12 GLU 56 HB2 -0.08 0.12 0.22 -0.04 2.09 2.31 1iryA12 GLU 56 HB3 0.07 -0.05 -0.03 -0.04 1.99 1.93 1iryA12 GLU 56 HG2 0.09 0.00 0.03 -0.04 2.34 2.42 1iryA12 GLU 56 HG3 0.17 -0.00 0.00 -0.04 2.34 2.47 1iryA12 SER 57 H -0.25 0.29 -0.09 -0.55 8.46 7.86 1iryA12 SER 57 HA -0.01 0.23 0.66 -0.75 4.49 4.60 1iryA12 SER 57 HB2 -0.05 0.03 -0.18 -0.04 3.95 3.70 1iryA12 SER 57 HB3 -0.38 -0.00 -0.03 -0.04 3.93 3.47 1iryA12 GLY 58 H -0.07 0.22 -0.28 -0.55 8.43 7.75 1iryA12 GLY 58 HA2 -0.04 0.21 0.41 -0.51 4.01 4.08 1iryA12 GLY 58 HA3 -0.01 0.09 0.47 -0.51 4.01 4.05 1iryA12 LEU 59 H -0.14 -0.01 -0.86 -0.55 8.37 6.82 1iryA12 LEU 59 HA -0.01 0.10 0.65 -0.75 4.35 4.34 1iryA12 LEU 59 HB2 -0.19 -0.05 -0.07 -0.04 1.64 1.28 1iryA12 LEU 59 HB3 -0.04 -0.03 -0.18 -0.04 1.64 1.35 1iryA12 LEU 59 HG 0.02 0.18 -0.25 -0.04 1.64 1.54 1iryA12 LEU 59 HD13 0.16 -0.02 -0.14 -0.04 0.93 0.89 1iryA12 LEU 59 HD23 0.11 0.07 -0.71 -0.04 0.89 0.32 1iryA12 THR 60 H -0.02 -0.02 0.17 -0.55 8.28 7.87 1iryA12 THR 60 HA -0.05 0.16 0.61 -0.75 4.39 4.35 1iryA12 THR 60 HB -0.01 0.04 -0.06 -0.04 4.32 4.25 1iryA12 THR 60 HG23 -0.03 0.04 0.01 -0.04 1.22 1.20 1iryA12 VAL 61 H -0.04 0.19 0.15 -0.55 8.24 7.99 1iryA12 VAL 61 HA -0.00 0.43 1.11 -0.75 4.13 4.91 1iryA12 VAL 61 HB -0.01 -0.11 -0.07 -0.04 2.12 1.89 1iryA12 VAL 61 HG13 -0.01 0.01 -0.33 -0.04 0.97 0.60 1iryA12 VAL 61 HG23 -0.04 -0.03 -0.02 -0.04 0.95 0.83 1iryA12 ASP 62 H 0.00 0.71 0.24 -0.55 8.40 8.80 1iryA12 ASP 62 HA -0.01 0.11 0.54 -0.75 4.63 4.51 1iryA12 ASP 62 HB2 0.01 0.04 0.02 -0.04 2.71 2.74 1iryA12 ASP 62 HB3 0.01 -0.00 0.06 -0.04 2.70 2.72 1iryA12 ALA 63 H -0.04 -0.00 -0.21 -0.55 8.40 7.60 1iryA12 ALA 63 HA -0.06 0.00 0.35 -0.75 4.34 3.88 1iryA12 ALA 63 HB3 -0.06 0.04 0.05 -0.04 1.41 1.41 1iryA12 LEU 64 H -0.05 0.09 0.01 -0.55 8.37 7.87 1iryA12 LEU 64 HA -0.10 -0.04 0.31 -0.75 4.35 3.76 1iryA12 LEU 64 HB2 0.23 0.02 -0.09 -0.04 1.64 1.75 1iryA12 LEU 64 HB3 0.26 -0.12 -0.17 -0.04 1.64 1.57 1iryA12 LEU 64 HG -0.00 -0.07 -0.07 -0.04 1.64 1.46 1iryA12 LEU 64 HD13 -0.13 0.02 -0.09 -0.04 0.93 0.69 1iryA12 LEU 64 HD23 0.08 0.01 -0.20 -0.04 0.89 0.74 1iryA12 HIS 65 H 0.15 0.05 -0.16 -0.55 8.41 7.91 1iryA12 HIS 65 HA -0.00 0.13 0.91 -0.75 4.63 4.91 1iryA12 HIS 65 HB2 -0.01 0.11 0.32 -0.04 3.26 3.64 1iryA12 HIS 65 HB3 -0.02 0.04 0.09 -0.04 3.20 3.26 1iryA12 HIS 65 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 1iryA12 HIS 65 HE1 0.03 -0.26 -0.08 -0.04 7.75 7.39 1iryA12 LYS 66 H -0.27 0.13 0.07 -0.55 8.42 7.79 1iryA12 LYS 66 HA -1.27 0.10 0.68 -0.75 4.32 3.07 1iryA12 LYS 66 HB2 -1.02 0.04 0.06 -0.04 1.87 0.91 1iryA12 LYS 66 HB3 -1.54 -0.09 0.10 -0.04 1.79 0.21 1iryA12 LYS 66 HG2 -0.20 -0.03 0.11 -0.04 1.46 1.30 1iryA12 LYS 66 HG3 -0.21 0.09 -0.14 -0.04 1.46 1.15 1iryA12 LYS 66 HD2 -0.08 -0.04 -0.03 -0.04 1.69 1.49 1iryA12 LYS 66 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 1iryA12 LYS 66 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1iryA12 LYS 66 HE3 -0.01 0.06 -0.06 -0.04 2.99 2.93 1iryA12 VAL 67 H -0.38 0.32 0.32 -0.55 8.24 7.95 1iryA12 VAL 67 HA -0.04 0.26 0.96 -0.75 4.13 4.56 1iryA12 VAL 67 HB 0.09 0.13 0.04 -0.04 2.12 2.34 1iryA12 VAL 67 HG13 0.00 0.04 -0.20 -0.04 0.97 0.77 1iryA12 VAL 67 HG23 0.11 -0.03 -0.01 -0.04 0.95 0.97 1iryA12 GLY 68 H -0.11 0.11 0.34 -0.55 8.43 8.21 1iryA12 GLY 68 HA2 0.12 0.18 0.85 -0.51 4.01 4.65 1iryA12 GLY 68 HA3 0.10 0.08 0.48 -0.51 4.01 4.16 1iryA12 GLN 69 H -0.37 0.53 0.43 -0.55 8.47 8.51 1iryA12 GLN 69 HA -0.08 0.06 1.12 -0.75 4.36 4.70 1iryA12 GLN 69 HB2 -0.80 -0.02 -0.08 -0.04 2.15 1.20 1iryA12 GLN 69 HB3 -1.68 -0.01 0.09 -0.04 2.02 0.38 1iryA12 GLN 69 HG2 -0.23 0.07 -0.11 -0.04 2.40 2.09 1iryA12 GLN 69 HG3 -0.70 -0.04 -0.05 -0.04 2.39 1.55 1iryA12 GLN 69 HE21 -0.26 -0.03 -0.07 -0.04 6.97 6.56 1iryA12 GLN 69 HE22 -0.11 0.01 -0.09 -0.04 7.69 7.46 1iryA12 ILE 70 H -0.16 0.66 0.36 -0.55 8.25 8.56 1iryA12 ILE 70 HA -0.16 0.24 1.09 -0.75 4.18 4.60 1iryA12 ILE 70 HB -0.09 0.02 0.11 -0.04 1.89 1.89 1iryA12 ILE 70 HG12 0.03 -0.00 -0.03 -0.04 1.49 1.45 1iryA12 ILE 70 HG13 -0.26 -0.09 -0.12 -0.04 1.21 0.71 1iryA12 ILE 70 HG23 -0.28 0.03 0.01 -0.04 0.93 0.65 1iryA12 ILE 70 HD13 -0.50 -0.01 -0.11 -0.04 0.88 0.22 1iryA12 VAL 71 H -0.14 0.85 0.59 -0.55 8.24 8.99 1iryA12 VAL 71 HA -0.06 0.30 1.18 -0.75 4.13 4.79 1iryA12 VAL 71 HB -0.08 -0.10 0.05 -0.04 2.12 1.96 1iryA12 VAL 71 HG13 -0.15 -0.02 -0.06 -0.04 0.97 0.70 1iryA12 VAL 71 HG23 -0.14 0.01 -0.27 -0.04 0.95 0.52 1iryA12 PHE 72 H 0.12 0.60 0.37 -0.55 8.34 8.88 1iryA12 PHE 72 HA 0.19 0.48 1.12 -0.75 4.62 5.65 1iryA12 PHE 72 HB2 -0.04 -0.04 0.13 -0.04 3.15 3.16 1iryA12 PHE 72 HB3 -0.08 -0.01 -0.05 -0.04 3.06 2.88 1iryA12 PHE 72 HD2 0.09 0.06 -0.12 -0.04 7.28 7.26 1iryA12 PHE 72 HE2 -0.14 -0.03 -0.14 -0.04 7.38 7.03 1iryA12 PHE 72 HZ -0.17 -0.09 -0.12 -0.04 7.32 6.89 1iryA12 GLU 73 H 0.31 0.45 0.23 -0.55 8.60 9.04 1iryA12 GLU 73 HA 0.12 0.15 0.92 -0.75 4.29 4.72 1iryA12 GLU 73 HB2 0.36 -0.00 -0.02 -0.04 2.09 2.39 1iryA12 GLU 73 HB3 0.30 -0.07 0.09 -0.04 1.99 2.27 1iryA12 GLU 73 HG2 0.16 -0.06 -0.15 -0.04 2.34 2.25 1iryA12 GLU 73 HG3 0.15 0.18 -0.18 -0.04 2.34 2.44 1iryA12 PHE 74 H 0.18 0.38 0.25 -0.55 8.34 8.60 1iryA12 PHE 74 HA 0.13 0.04 0.81 -0.75 4.62 4.84 1iryA12 PHE 74 HB2 0.05 0.22 0.10 -0.04 3.15 3.48 1iryA12 PHE 74 HB3 0.04 -0.02 -0.10 -0.04 3.06 2.94 1iryA12 PHE 74 HD2 0.03 -0.01 -0.14 -0.04 7.28 7.12 1iryA12 PHE 74 HE2 -0.22 -0.07 -0.25 -0.04 7.38 6.80 1iryA12 PHE 74 HZ -0.40 0.01 -0.07 -0.04 7.32 6.81 1iryA12 VAL 75 H 0.28 0.20 0.12 -0.55 8.24 8.29 1iryA12 VAL 75 HA 0.11 0.07 0.56 -0.75 4.13 4.12 1iryA12 VAL 75 HB 0.09 0.01 0.08 -0.04 2.12 2.26 1iryA12 VAL 75 HG13 0.06 0.00 -0.00 -0.04 0.97 0.99 1iryA12 VAL 75 HG23 0.13 -0.05 0.15 -0.04 0.95 1.14 1iryA12 GLY 76 H 0.08 0.21 0.13 -0.55 8.43 8.31 1iryA12 GLY 76 HA2 0.04 0.00 0.33 -0.51 4.01 3.87 1iryA12 GLY 76 HA3 0.04 0.17 0.69 -0.51 4.01 4.40 1iryA12 GLU 77 H 0.11 0.19 -0.75 -0.55 8.60 7.61 1iryA12 GLU 77 HA 0.03 0.20 0.89 -0.75 4.29 4.65 1iryA12 GLU 77 HB2 0.13 0.02 0.02 -0.04 2.09 2.22 1iryA12 GLU 77 HB3 0.01 -0.07 -0.01 -0.04 1.99 1.87 1iryA12 GLU 77 HG2 -0.03 0.05 -0.30 -0.04 2.34 2.02 1iryA12 GLU 77 HG3 -0.24 -0.01 -0.10 -0.04 2.34 1.95 1iryA12 PRO 78 HA 0.05 0.05 0.34 -0.51 4.44 4.37 1iryA12 PRO 78 HB2 0.03 -0.04 -0.00 -0.04 2.28 2.23 1iryA12 PRO 78 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1iryA12 PRO 78 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1iryA12 PRO 78 HG3 0.03 0.05 0.07 -0.04 2.03 2.13 1iryA12 PRO 78 HD2 0.02 0.04 0.22 -0.04 3.68 3.93 1iryA12 PRO 78 HD3 0.03 0.36 0.16 -0.04 3.65 4.17 1iryA12 GLU 79 H 0.07 -0.05 -0.58 -0.55 8.60 7.49 1iryA12 GLU 79 HA 0.07 0.08 0.39 -0.75 4.29 4.08 1iryA12 GLU 79 HB2 0.06 -0.02 0.01 -0.04 2.09 2.10 1iryA12 GLU 79 HB3 0.13 0.08 -0.04 -0.04 1.99 2.11 1iryA12 GLU 79 HG2 0.08 -0.16 -0.09 -0.04 2.34 2.12 1iryA12 GLU 79 HG3 0.05 0.02 -0.09 -0.04 2.34 2.27 1iryA12 LEU 80 H 0.11 -0.05 0.15 -0.55 8.37 8.04 1iryA12 LEU 80 HA 0.16 0.18 0.87 -0.75 4.35 4.80 1iryA12 LEU 80 HB2 0.05 -0.08 0.05 -0.04 1.64 1.62 1iryA12 LEU 80 HB3 0.05 0.03 0.18 -0.04 1.64 1.86 1iryA12 LEU 80 HG 0.06 -0.04 -0.34 -0.04 1.64 1.27 1iryA12 LEU 80 HD13 -0.02 0.01 0.00 -0.04 0.93 0.88 1iryA12 LEU 80 HD23 0.06 0.02 -0.00 -0.04 0.89 0.92 1iryA12 MET 81 H 0.09 0.35 0.24 -0.55 8.47 8.61 1iryA12 MET 81 HA 0.14 0.29 0.91 -0.75 4.52 5.11 1iryA12 MET 81 HB2 0.08 0.05 0.02 -0.04 2.15 2.26 1iryA12 MET 81 HB3 0.27 -0.06 0.03 -0.04 2.03 2.23 1iryA12 MET 81 HG2 -0.03 0.08 0.07 -0.04 2.63 2.71 1iryA12 MET 81 HG3 0.14 0.05 -0.03 -0.04 2.56 2.67 1iryA12 MET 81 HE3 0.04 -0.01 -0.11 -0.04 2.10 1.99 1iryA12 ASP 82 H 0.13 0.53 -0.10 -0.55 8.40 8.42 1iryA12 ASP 82 HA 0.02 0.23 1.07 -0.75 4.63 5.20 1iryA12 ASP 82 HB2 -0.00 -0.01 -0.06 -0.04 2.71 2.60 1iryA12 ASP 82 HB3 0.04 -0.04 0.12 -0.04 2.70 2.78 1iryA12 VAL 83 H 0.07 0.70 0.24 -0.55 8.24 8.70 1iryA12 VAL 83 HA 0.14 0.30 0.88 -0.75 4.13 4.71 1iryA12 VAL 83 HB 0.15 -0.03 -0.01 -0.04 2.12 2.20 1iryA12 VAL 83 HG13 0.09 -0.01 -0.49 -0.04 0.97 0.53 1iryA12 VAL 83 HG23 0.29 0.00 -0.28 -0.04 0.95 0.92 1iryA12 HIS 84 H 0.16 0.46 0.30 -0.55 8.41 8.78 1iryA12 HIS 84 HA -0.09 0.06 0.85 -0.75 4.63 4.70 1iryA12 HIS 84 HB2 0.08 0.02 0.17 -0.04 3.26 3.49 1iryA12 HIS 84 HB3 0.29 -0.07 0.03 -0.04 3.20 3.41 1iryA12 HIS 84 HD2 0.33 -0.13 -0.02 -0.04 6.97 7.10 1iryA12 HIS 84 HE1 -0.00 -0.00 -0.16 -0.04 7.75 7.54 1iryA12 VAL 85 H -0.09 0.80 0.53 -0.55 8.24 8.93 1iryA12 VAL 85 HA -0.18 0.23 1.02 -0.75 4.13 4.45 1iryA12 VAL 85 HB -0.19 -0.17 0.23 -0.04 2.12 1.95 1iryA12 VAL 85 HG13 -0.51 0.02 -0.04 -0.04 0.97 0.40 1iryA12 VAL 85 HG23 -0.64 -0.02 -0.14 -0.04 0.95 0.11 1iryA12 PHE 86 H 0.07 0.81 0.50 -0.55 8.34 9.17 1iryA12 PHE 86 HA -0.06 0.16 0.81 -0.75 4.62 4.78 1iryA12 PHE 86 HB2 -0.04 0.07 -0.06 -0.04 3.15 3.07 1iryA12 PHE 86 HB3 -0.02 -0.10 -0.17 -0.04 3.06 2.73 1iryA12 PHE 86 HD2 -0.12 -0.07 -0.51 -0.04 7.28 6.54 1iryA12 PHE 86 HE2 -0.17 0.00 -0.13 -0.04 7.38 7.04 1iryA12 PHE 86 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.15 1iryA12 CYS 87 H 0.11 0.58 0.15 -0.55 8.50 8.79 1iryA12 CYS 87 HA 0.14 0.18 1.07 -0.75 4.58 5.22 1iryA12 CYS 87 HB2 0.07 0.09 0.21 -0.04 2.97 3.30 1iryA12 CYS 87 HB3 0.06 0.13 0.19 -0.04 2.97 3.31 1iryA12 THR 88 H 0.14 0.11 -0.07 -0.55 8.28 7.91 1iryA12 THR 88 HA 0.22 0.18 0.77 -0.75 4.39 4.80 1iryA12 THR 88 HB 0.07 -0.05 -0.08 -0.04 4.32 4.22 1iryA12 THR 88 HG23 0.06 0.02 -0.28 -0.04 1.22 0.98 1iryA12 ASP 89 H 0.13 -0.01 0.00 -0.55 8.40 7.98 1iryA12 ASP 89 HA 0.07 0.13 0.45 -0.75 4.63 4.52 1iryA12 ASP 89 HB2 0.24 -0.03 -0.04 -0.04 2.71 2.84 1iryA12 ASP 89 HB3 0.08 0.00 -0.03 -0.04 2.70 2.71 1iryA12 SER 90 H 0.12 0.09 0.11 -0.55 8.46 8.24 1iryA12 SER 90 HA 0.07 0.20 0.71 -0.75 4.49 4.72 1iryA12 SER 90 HB2 0.08 0.04 0.16 -0.04 3.95 4.19 1iryA12 SER 90 HB3 0.04 -0.19 0.22 -0.04 3.93 3.96 1iryA12 ILE 91 H 0.08 0.27 0.19 -0.55 8.25 8.24 1iryA12 ILE 91 HA 0.03 0.29 1.02 -0.75 4.18 4.76 1iryA12 ILE 91 HB 0.05 -0.11 0.02 -0.04 1.89 1.81 1iryA12 ILE 91 HG12 0.16 0.03 0.02 -0.04 1.49 1.65 1iryA12 ILE 91 HG13 0.12 0.07 -0.25 -0.04 1.21 1.11 1iryA12 ILE 91 HG23 0.02 -0.01 -0.32 -0.04 0.93 0.58 1iryA12 ILE 91 HD13 0.29 0.01 -0.10 -0.04 0.88 1.03 1iryA12 GLN 92 H 0.03 0.16 0.21 -0.55 8.47 8.31 1iryA12 GLN 92 HA 0.03 0.18 0.81 -0.75 4.36 4.63 1iryA12 GLN 92 HB2 0.00 -0.18 0.03 -0.04 2.15 1.96 1iryA12 GLN 92 HB3 0.01 0.02 -0.03 -0.04 2.02 1.98 1iryA12 GLN 92 HG2 0.02 0.28 -0.27 -0.04 2.40 2.38 1iryA12 GLN 92 HG3 0.01 -0.08 -0.46 -0.04 2.39 1.82 1iryA12 GLN 92 HE21 0.01 -0.03 -0.14 -0.04 6.97 6.77 1iryA12 GLN 92 HE22 0.00 -0.00 -0.07 -0.04 7.69 7.58 1iryA12 GLY 93 H 0.01 -0.20 0.27 -0.55 8.43 7.96 1iryA12 GLY 93 HA2 0.01 0.02 0.43 -0.51 4.01 3.96 1iryA12 GLY 93 HA3 0.00 0.23 0.59 -0.51 4.01 4.33 1iryA12 THR 94 H 0.01 0.12 0.33 -0.55 8.28 8.20 1iryA12 THR 94 HA 0.06 0.23 0.91 -0.75 4.39 4.83 1iryA12 THR 94 HB 0.02 -0.05 -0.09 -0.04 4.32 4.16 1iryA12 THR 94 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 1iryA12 PRO 95 HA 0.10 0.42 0.44 -0.51 4.44 4.90 1iryA12 PRO 95 HB2 0.19 0.00 0.24 -0.04 2.28 2.67 1iryA12 PRO 95 HB3 0.36 -0.00 0.08 -0.04 2.02 2.42 1iryA12 PRO 95 HG2 0.06 0.02 0.09 -0.04 2.03 2.16 1iryA12 PRO 95 HG3 0.15 0.02 0.06 -0.04 2.03 2.23 1iryA12 PRO 95 HD2 0.04 0.08 0.10 -0.04 3.68 3.86 1iryA12 PRO 95 HD3 0.13 0.16 0.15 -0.04 3.65 4.06 1iryA12 VAL 96 H 0.03 0.87 -0.08 -0.55 8.24 8.52 1iryA12 VAL 96 HA 0.03 0.08 0.37 -0.75 4.13 3.86 1iryA12 VAL 96 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 1iryA12 VAL 96 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 1iryA12 VAL 96 HG23 0.01 -0.04 -0.04 -0.04 0.95 0.85 1iryA12 GLU 97 H 0.05 0.64 -0.04 -0.55 8.60 8.71 1iryA12 GLU 97 HA 0.06 -0.10 0.19 -0.75 4.29 3.68 1iryA12 GLU 97 HB2 0.06 0.19 0.22 -0.04 2.09 2.52 1iryA12 GLU 97 HB3 0.08 -0.01 0.19 -0.04 1.99 2.21 1iryA12 GLU 97 HG2 0.04 -0.09 0.16 -0.04 2.34 2.40 1iryA12 GLU 97 HG3 0.04 0.03 0.06 -0.04 2.34 2.42 1iryA12 SER 98 H 0.03 0.01 0.17 -0.55 8.46 8.13 1iryA12 SER 98 HA 0.02 0.17 0.68 -0.75 4.49 4.60 1iryA12 SER 98 HB2 0.02 0.06 0.16 -0.04 3.95 4.15 1iryA12 SER 98 HB3 0.02 -0.23 0.22 -0.04 3.93 3.89 1iryA12 ASP 99 H 0.01 0.15 0.19 -0.55 8.40 8.21 1iryA12 ASP 99 HA 0.01 0.18 0.49 -0.75 4.63 4.56 1iryA12 ASP 99 HB2 0.01 -0.01 0.07 -0.04 2.71 2.73 1iryA12 ASP 99 HB3 0.01 0.02 0.15 -0.04 2.70 2.84 1iryA12 GLU 100 H 0.02 0.02 -0.37 -0.55 8.60 7.72 1iryA12 GLU 100 HA 0.02 0.10 0.97 -0.75 4.29 4.63 1iryA12 GLU 100 HB2 0.02 -0.06 -0.00 -0.04 2.09 2.01 1iryA12 GLU 100 HB3 0.03 0.05 0.11 -0.04 1.99 2.14 1iryA12 GLU 100 HG2 0.03 0.03 0.24 -0.04 2.34 2.60 1iryA12 GLU 100 HG3 0.02 0.01 0.03 -0.04 2.34 2.37 1iryA12 MET 101 H 0.03 0.44 -0.16 -0.55 8.47 8.23 1iryA12 MET 101 HA 0.05 0.23 0.69 -0.75 4.52 4.73 1iryA12 MET 101 HB2 0.04 -0.13 -0.21 -0.04 2.15 1.82 1iryA12 MET 101 HB3 0.06 -0.04 0.03 -0.04 2.03 2.03 1iryA12 MET 101 HG2 0.09 0.25 0.13 -0.04 2.63 3.05 1iryA12 MET 101 HG3 0.12 -0.15 0.04 -0.04 2.56 2.53 1iryA12 MET 101 HE3 0.08 -0.05 -0.48 -0.04 2.10 1.60 1iryA12 ARG 102 H 0.09 0.22 0.15 -0.55 8.46 8.37 1iryA12 ARG 102 HA 0.09 0.03 0.55 -0.75 4.34 4.25 1iryA12 ARG 102 HB2 0.04 0.20 -0.07 -0.04 1.90 2.02 1iryA12 ARG 102 HB3 0.03 -0.04 -0.11 -0.04 1.80 1.64 1iryA12 ARG 102 HG2 0.11 0.06 -0.19 -0.04 1.67 1.61 1iryA12 ARG 102 HG3 0.08 0.01 0.07 -0.04 1.67 1.78 1iryA12 ARG 102 HD2 0.02 0.01 -0.05 -0.04 3.22 3.15 1iryA12 ARG 102 HD3 0.02 -0.05 -0.07 -0.04 3.22 3.07 1iryA12 PRO 103 HA 0.24 0.21 0.68 -0.51 4.44 5.07 1iryA12 PRO 103 HB2 0.21 -0.01 -0.07 -0.04 2.28 2.38 1iryA12 PRO 103 HB3 0.20 -0.02 0.00 -0.04 2.02 2.17 1iryA12 PRO 103 HG2 0.25 0.06 0.07 -0.04 2.03 2.36 1iryA12 PRO 103 HG3 0.17 0.02 0.05 -0.04 2.03 2.24 1iryA12 PRO 103 HD2 0.13 0.14 0.23 -0.04 3.68 4.14 1iryA12 PRO 103 HD3 0.12 0.09 0.10 -0.04 3.65 3.92 1iryA12 CYS 104 H 0.16 0.40 0.27 -0.55 8.50 8.79 1iryA12 CYS 104 HA 0.16 0.12 0.80 -0.75 4.58 4.91 1iryA12 CYS 104 HB2 0.53 0.10 -0.20 -0.04 2.97 3.36 1iryA12 CYS 104 HB3 -0.02 -0.08 0.09 -0.04 2.97 2.92 1iryA12 TRP 105 H 0.34 0.18 0.13 -0.55 7.97 8.07 1iryA12 TRP 105 HA -0.08 0.26 0.89 -0.75 4.62 4.93 1iryA12 TRP 105 HB2 -0.09 -0.01 0.19 -0.04 3.23 3.27 1iryA12 TRP 105 HB3 -0.04 0.03 0.03 -0.04 3.23 3.22 1iryA12 TRP 105 HD1 -0.03 -0.06 -0.07 -0.04 7.22 7.02 1iryA12 TRP 105 HE1 0.02 0.02 -0.07 -0.04 10.20 10.13 1iryA12 TRP 105 HE3 0.01 0.00 -0.07 -0.04 7.59 7.49 1iryA12 TRP 105 HZ2 0.01 0.02 -0.06 -0.04 7.44 7.37 1iryA12 TRP 105 HZ3 0.02 -0.00 -0.05 -0.04 7.13 7.06 1iryA12 TRP 105 HH2 0.02 0.01 -0.05 -0.04 7.19 7.13 1iryA12 PHE 106 H 0.06 0.79 0.44 -0.55 8.34 9.07 1iryA12 PHE 106 HA 0.03 0.21 0.89 -0.75 4.62 4.99 1iryA12 PHE 106 HB2 -0.14 0.03 -0.01 -0.04 3.15 2.99 1iryA12 PHE 106 HB3 -0.10 -0.13 0.13 -0.04 3.06 2.91 1iryA12 PHE 106 HD2 -0.31 -0.02 0.02 -0.04 7.28 6.93 1iryA12 PHE 106 HE2 -0.76 -0.01 -0.03 -0.04 7.38 6.55 1iryA12 PHE 106 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.26 1iryA12 GLN 107 H 0.16 0.15 0.14 -0.55 8.47 8.38 1iryA12 GLN 107 HA 0.09 0.33 0.91 -0.75 4.36 4.93 1iryA12 GLN 107 HB2 0.01 -0.03 0.05 -0.04 2.15 2.15 1iryA12 GLN 107 HB3 0.03 0.00 0.12 -0.04 2.02 2.12 1iryA12 GLN 107 HG2 0.05 0.12 0.06 -0.04 2.40 2.59 1iryA12 GLN 107 HG3 0.10 -0.04 -0.02 -0.04 2.39 2.38 1iryA12 GLN 107 HE21 0.03 0.03 0.01 -0.04 6.97 7.00 1iryA12 GLN 107 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 1iryA12 LEU 108 H 0.04 0.51 -0.05 -0.55 8.37 8.31 1iryA12 LEU 108 HA 0.04 0.07 0.32 -0.75 4.35 4.03 1iryA12 LEU 108 HB2 0.00 0.03 0.00 -0.04 1.64 1.63 1iryA12 LEU 108 HB3 0.01 0.07 -0.15 -0.04 1.64 1.54 1iryA12 LEU 108 HG 0.01 0.00 -0.35 -0.04 1.64 1.26 1iryA12 LEU 108 HD13 -0.00 0.06 -0.15 -0.04 0.93 0.79 1iryA12 LEU 108 HD23 0.02 -0.04 -0.09 -0.04 0.89 0.74 1iryA12 ASP 109 H 0.01 0.02 -0.61 -0.55 8.40 7.27 1iryA12 ASP 109 HA 0.01 0.25 0.82 -0.75 4.63 4.97 1iryA12 ASP 109 HB2 -0.00 -0.01 -0.08 -0.04 2.71 2.58 1iryA12 ASP 109 HB3 -0.02 0.01 0.02 -0.04 2.70 2.67 1iryA12 GLN 110 H -0.01 0.27 -0.32 -0.55 8.47 7.87 1iryA12 GLN 110 HA -0.15 0.20 0.59 -0.75 4.36 4.25 1iryA12 GLN 110 HB2 -0.15 -0.10 0.03 -0.04 2.15 1.89 1iryA12 GLN 110 HB3 -0.26 0.02 0.15 -0.04 2.02 1.90 1iryA12 GLN 110 HG2 -0.07 -0.14 -0.71 -0.04 2.40 1.44 1iryA12 GLN 110 HG3 -0.10 -0.02 -0.07 -0.04 2.39 2.16 1iryA12 GLN 110 HE21 -0.08 -0.04 -0.01 -0.04 6.97 6.79 1iryA12 GLN 110 HE22 -0.08 -0.00 0.01 -0.04 7.69 7.57 1iryA12 ILE 111 H 0.03 0.06 -0.13 -0.55 8.25 7.66 1iryA12 ILE 111 HA -0.07 0.16 0.45 -0.75 4.18 3.97 1iryA12 ILE 111 HB 0.59 -0.07 -0.16 -0.04 1.89 2.21 1iryA12 ILE 111 HG12 0.26 0.00 -0.08 -0.04 1.49 1.63 1iryA12 ILE 111 HG13 0.13 -0.00 -0.02 -0.04 1.21 1.28 1iryA12 ILE 111 HG23 0.23 0.00 -0.15 -0.04 0.93 0.97 1iryA12 ILE 111 HD13 0.41 0.09 -0.08 -0.04 0.88 1.25 1iryA12 PRO 112 HA -0.32 0.09 0.59 -0.51 4.44 4.29 1iryA12 PRO 112 HB2 0.05 -0.10 0.10 -0.04 2.28 2.29 1iryA12 PRO 112 HB3 -0.18 0.12 0.06 -0.04 2.02 1.98 1iryA12 PRO 112 HG2 -0.38 0.02 0.12 -0.04 2.03 1.74 1iryA12 PRO 112 HG3 -0.77 0.10 0.09 -0.04 2.03 1.41 1iryA12 PRO 112 HD2 -0.23 0.04 0.06 -0.04 3.68 3.52 1iryA12 PRO 112 HD3 -0.41 0.30 0.27 -0.04 3.65 3.76 1iryA12 PHE 113 H -0.65 0.34 0.11 -0.55 8.34 7.59 1iryA12 PHE 113 HA -0.33 0.13 0.43 -0.75 4.62 4.09 1iryA12 PHE 113 HB2 -0.26 0.05 -0.05 -0.04 3.15 2.86 1iryA12 PHE 113 HB3 -0.50 -0.18 0.02 -0.04 3.06 2.36 1iryA12 PHE 113 HD2 -0.53 -0.11 -0.29 -0.04 7.28 6.31 1iryA12 PHE 113 HE2 -0.15 -0.01 -0.07 -0.04 7.38 7.11 1iryA12 PHE 113 HZ -0.02 0.04 -0.09 -0.04 7.32 7.21 1iryA12 LYS 114 H -0.07 0.07 -0.21 -0.55 8.42 7.65 1iryA12 LYS 114 HA 0.06 0.14 0.48 -0.75 4.32 4.25 1iryA12 LYS 114 HB2 -0.04 -0.04 0.05 -0.04 1.87 1.80 1iryA12 LYS 114 HB3 0.02 0.08 -0.04 -0.04 1.79 1.81 1iryA12 LYS 114 HG2 -0.03 -0.05 -0.02 -0.04 1.46 1.31 1iryA12 LYS 114 HG3 -0.07 0.02 0.00 -0.04 1.46 1.37 1iryA12 LYS 114 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1iryA12 LYS 114 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 1iryA12 LYS 114 HE2 0.04 0.00 0.03 -0.04 2.99 3.03 1iryA12 LYS 114 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1iryA12 ASP 115 H 0.14 0.09 -0.45 -0.55 8.40 7.63 1iryA12 ASP 115 HA 0.13 0.21 0.71 -0.75 4.63 4.93 1iryA12 ASP 115 HB2 0.52 0.00 0.12 -0.04 2.71 3.31 1iryA12 ASP 115 HB3 0.30 -0.10 0.33 -0.04 2.70 3.18 1iryA12 MET 116 H 0.19 0.10 -0.83 -0.55 8.47 7.38 1iryA12 MET 116 HA 0.16 0.38 0.92 -0.75 4.52 5.22 1iryA12 MET 116 HB2 0.19 -0.27 0.24 -0.04 2.15 2.26 1iryA12 MET 116 HB3 0.15 -0.12 0.33 -0.04 2.03 2.34 1iryA12 MET 116 HG2 0.28 0.17 -0.55 -0.04 2.63 2.49 1iryA12 MET 116 HG3 0.12 -0.22 0.11 -0.04 2.56 2.53 1iryA12 MET 116 HE3 -0.37 -0.05 -0.12 -0.04 2.10 1.52 1iryA12 TRP 117 H 0.30 0.32 0.29 -0.55 7.97 8.33 1iryA12 TRP 117 HA 0.09 0.26 0.63 -0.75 4.62 4.85 1iryA12 TRP 117 HB2 0.16 -0.05 -0.16 -0.04 3.23 3.14 1iryA12 TRP 117 HB3 0.15 -0.27 0.06 -0.04 3.23 3.12 1iryA12 TRP 117 HD1 0.08 0.24 0.31 -0.04 7.22 7.81 1iryA12 TRP 117 HE1 0.03 0.00 0.04 -0.04 10.20 10.23 1iryA12 TRP 117 HE3 0.14 -0.13 -0.07 -0.04 7.59 7.49 1iryA12 TRP 117 HZ2 -0.15 0.02 0.01 -0.04 7.44 7.27 1iryA12 TRP 117 HZ3 -0.09 -0.03 -0.10 -0.04 7.13 6.87 1iryA12 TRP 117 HH2 -0.31 -0.03 -0.05 -0.04 7.19 6.76 1iryA12 PRO 118 HA 0.09 0.16 0.53 -0.51 4.44 4.71 1iryA12 PRO 118 HB2 -0.14 -0.01 0.14 -0.04 2.28 2.22 1iryA12 PRO 118 HB3 -0.05 0.10 0.13 -0.04 2.02 2.16 1iryA12 PRO 118 HG2 -0.48 -0.01 -0.13 -0.04 2.03 1.37 1iryA12 PRO 118 HG3 -0.28 0.23 0.02 -0.04 2.03 1.95 1iryA12 PRO 118 HD2 -0.65 0.07 0.15 -0.04 3.68 3.20 1iryA12 PRO 118 HD3 -0.35 0.23 0.22 -0.04 3.65 3.71 1iryA12 ASP 119 H 0.26 -0.05 -0.52 -0.55 8.40 7.54 1iryA12 ASP 119 HA -0.08 0.27 0.83 -0.75 4.63 4.89 1iryA12 ASP 119 HB2 -0.16 -0.01 -0.06 -0.04 2.71 2.45 1iryA12 ASP 119 HB3 -0.59 0.10 -0.12 -0.04 2.70 2.05 1iryA12 ASP 120 H 0.36 0.05 -0.05 -0.55 8.40 8.22 1iryA12 ASP 120 HA -0.00 0.07 0.34 -0.75 4.63 4.28 1iryA12 ASP 120 HB2 -0.02 0.16 0.22 -0.04 2.71 3.03 1iryA12 ASP 120 HB3 -0.90 0.03 0.00 -0.04 2.70 1.79 1iryA12 SER 121 H 0.04 0.20 -0.24 -0.55 8.46 7.92 1iryA12 SER 121 HA -0.17 0.06 0.33 -0.75 4.49 3.96 1iryA12 SER 121 HB2 -0.19 0.08 -0.16 -0.04 3.95 3.63 1iryA12 SER 121 HB3 0.09 0.05 0.04 -0.04 3.93 4.07 1iryA12 TYR 122 H 0.35 0.36 -0.75 -0.55 8.29 7.69 1iryA12 TYR 122 HA 0.10 0.13 0.56 -0.75 4.56 4.59 1iryA12 TYR 122 HB2 0.45 0.18 0.09 -0.04 3.06 3.74 1iryA12 TYR 122 HB3 0.56 -0.03 -0.05 -0.04 2.98 3.42 1iryA12 TYR 122 HD2 0.06 -0.09 -0.15 -0.04 7.15 6.93 1iryA12 TYR 122 HE2 -1.05 0.06 -0.08 -0.04 6.85 5.74 1iryA12 TRP 123 H 0.32 0.32 0.01 -0.55 7.97 8.08 1iryA12 TRP 123 HA 0.04 0.20 0.82 -0.75 4.62 4.94 1iryA12 TRP 123 HB2 0.45 -0.02 0.02 -0.04 3.23 3.64 1iryA12 TRP 123 HB3 0.65 -0.01 -0.08 -0.04 3.23 3.75 1iryA12 TRP 123 HD1 0.27 0.17 -0.17 -0.04 7.22 7.44 1iryA12 TRP 123 HE1 0.27 -0.12 -0.21 -0.04 10.20 10.09 1iryA12 TRP 123 HE3 0.01 0.00 -0.14 -0.04 7.59 7.42 1iryA12 TRP 123 HZ2 0.21 -0.05 -0.07 -0.04 7.44 7.49 1iryA12 TRP 123 HZ3 -0.17 0.05 -0.07 -0.04 7.13 6.89 1iryA12 TRP 123 HH2 -0.05 -0.03 -0.10 -0.04 7.19 6.97 1iryA12 PHE 124 H -0.33 0.49 0.00 -0.55 8.34 7.94 1iryA12 PHE 124 HA -0.71 0.03 0.43 -0.75 4.62 3.62 1iryA12 PHE 124 HB2 -1.16 0.12 0.05 -0.04 3.15 2.13 1iryA12 PHE 124 HB3 -0.91 0.02 -0.11 -0.04 3.06 2.02 1iryA12 PHE 124 HD2 -1.38 0.08 -0.03 -0.04 7.28 5.91 1iryA12 PHE 124 HE2 -0.48 -0.03 -0.11 -0.04 7.38 6.72 1iryA12 PHE 124 HZ -0.25 -0.00 -0.16 -0.04 7.32 6.87 1iryA12 PRO 125 HA -0.02 0.07 0.30 -0.51 4.44 4.28 1iryA12 PRO 125 HB2 -0.06 0.05 -0.12 -0.04 2.28 2.10 1iryA12 PRO 125 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 1iryA12 PRO 125 HG2 -0.10 0.08 -0.14 -0.04 2.03 1.82 1iryA12 PRO 125 HG3 -0.06 0.17 0.06 -0.04 2.03 2.15 1iryA12 PRO 125 HD2 -0.11 -0.14 -0.49 -0.04 3.68 2.90 1iryA12 PRO 125 HD3 -0.07 0.08 0.05 -0.04 3.65 3.68 1iryA12 LEU 126 H -0.15 0.14 -0.74 -0.55 8.37 7.07 1iryA12 LEU 126 HA -0.12 0.11 0.46 -0.75 4.35 4.05 1iryA12 LEU 126 HB2 -0.45 0.05 -0.03 -0.04 1.64 1.17 1iryA12 LEU 126 HB3 -0.23 0.07 -0.16 -0.04 1.64 1.27 1iryA12 LEU 126 HG -0.31 -0.02 -0.17 -0.04 1.64 1.10 1iryA12 LEU 126 HD13 -1.65 0.01 -0.09 -0.04 0.93 -0.84 1iryA12 LEU 126 HD23 -0.16 -0.01 -0.15 -0.04 0.89 0.53 1iryA12 LEU 127 H -0.08 0.29 -0.25 -0.55 8.37 7.78 1iryA12 LEU 127 HA 0.02 0.11 0.44 -0.75 4.35 4.16 1iryA12 LEU 127 HB2 -0.26 0.12 0.25 -0.04 1.64 1.71 1iryA12 LEU 127 HB3 -0.11 -0.02 0.02 -0.04 1.64 1.49 1iryA12 LEU 127 HG -0.08 0.02 -0.01 -0.04 1.64 1.53 1iryA12 LEU 127 HD13 0.25 -0.04 -0.04 -0.04 0.93 1.07 1iryA12 LEU 127 HD23 0.33 -0.05 -0.02 -0.04 0.89 1.11 1iryA12 LEU 128 H -0.11 0.49 -0.05 -0.55 8.37 8.15 1iryA12 LEU 128 HA -0.06 0.05 0.33 -0.75 4.35 3.92 1iryA12 LEU 128 HB2 -0.04 0.04 0.05 -0.04 1.64 1.65 1iryA12 LEU 128 HB3 -0.03 0.00 -0.05 -0.04 1.64 1.53 1iryA12 LEU 128 HG -0.08 -0.05 -0.01 -0.04 1.64 1.46 1iryA12 LEU 128 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.88 1iryA12 LEU 128 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.81 1iryA12 GLN 129 H -0.05 0.11 -0.94 -0.55 8.47 7.04 1iryA12 GLN 129 HA -0.02 0.06 0.50 -0.75 4.36 4.14 1iryA12 GLN 129 HB2 -0.05 0.06 0.15 -0.04 2.15 2.27 1iryA12 GLN 129 HB3 -0.03 -0.07 0.07 -0.04 2.02 1.95 1iryA12 GLN 129 HG2 -0.02 -0.07 0.03 -0.04 2.40 2.29 1iryA12 GLN 129 HG3 -0.03 -0.03 -0.04 -0.04 2.39 2.26 1iryA12 GLN 129 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.83 1iryA12 GLN 129 HE22 -0.04 -0.08 -0.07 -0.04 7.69 7.46 1iryA12 LYS 130 H -0.03 0.48 -0.57 -0.55 8.42 7.75 1iryA12 LYS 130 HA -0.02 0.06 0.33 -0.75 4.32 3.94 1iryA12 LYS 130 HB2 -0.02 -0.08 0.16 -0.04 1.87 1.90 1iryA12 LYS 130 HB3 -0.02 0.00 -0.12 -0.04 1.79 1.61 1iryA12 LYS 130 HG2 -0.01 0.18 0.15 -0.04 1.46 1.74 1iryA12 LYS 130 HG3 -0.01 -0.13 0.07 -0.04 1.46 1.35 1iryA12 LYS 130 HD2 -0.01 -0.11 -0.07 -0.04 1.69 1.46 1iryA12 LYS 130 HD3 -0.02 -0.05 -0.48 -0.04 1.68 1.10 1iryA12 LYS 130 HE2 -0.01 -0.09 -0.01 -0.04 2.99 2.84 1iryA12 LYS 130 HE3 -0.01 0.13 0.04 -0.04 2.99 3.11 1iryA12 LYS 131 H -0.00 0.41 -0.21 -0.55 8.42 8.07 1iryA12 LYS 131 HA 0.02 0.16 0.94 -0.75 4.32 4.69 1iryA12 LYS 131 HB2 -0.01 -0.01 -0.04 -0.04 1.87 1.77 1iryA12 LYS 131 HB3 0.03 -0.07 -0.01 -0.04 1.79 1.70 1iryA12 LYS 131 HG2 0.01 0.08 -0.11 -0.04 1.46 1.40 1iryA12 LYS 131 HG3 -0.01 0.15 -0.14 -0.04 1.46 1.43 1iryA12 LYS 131 HD2 0.01 -0.07 -0.04 -0.04 1.69 1.55 1iryA12 LYS 131 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1iryA12 LYS 131 HE2 -0.01 0.06 -0.01 -0.04 2.99 2.99 1iryA12 LYS 131 HE3 -0.00 -0.07 -0.02 -0.04 2.99 2.86 1iryA12 LYS 132 H 0.07 0.16 0.22 -0.55 8.42 8.31 1iryA12 LYS 132 HA 0.18 0.30 1.06 -0.75 4.32 5.11 1iryA12 LYS 132 HB2 0.07 0.15 0.26 -0.04 1.87 2.31 1iryA12 LYS 132 HB3 0.11 -0.06 0.11 -0.04 1.79 1.90 1iryA12 LYS 132 HG2 0.03 0.05 0.07 -0.04 1.46 1.56 1iryA12 LYS 132 HG3 0.04 -0.08 -0.19 -0.04 1.46 1.18 1iryA12 LYS 132 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 1iryA12 LYS 132 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1iryA12 LYS 132 HE2 0.03 -0.04 0.12 -0.04 2.99 3.06 1iryA12 LYS 132 HE3 0.02 -0.01 0.10 -0.04 2.99 3.07 1iryA12 PHE 133 H 0.45 0.32 0.30 -0.55 8.34 8.86 1iryA12 PHE 133 HA 0.10 0.10 0.93 -0.75 4.62 5.00 1iryA12 PHE 133 HB2 0.10 -0.01 -0.49 -0.04 3.15 2.70 1iryA12 PHE 133 HB3 0.10 0.02 -0.41 -0.04 3.06 2.73 1iryA12 PHE 133 HD2 0.14 -0.05 -0.14 -0.04 7.28 7.18 1iryA12 PHE 133 HE2 0.30 -0.01 -0.11 -0.04 7.38 7.52 1iryA12 PHE 133 HZ 0.48 -0.07 -0.35 -0.04 7.32 7.34 1iryA12 HIS 134 H 0.03 0.83 0.36 -0.55 8.41 9.08 1iryA12 HIS 134 HA -0.45 0.05 1.11 -0.75 4.63 4.58 1iryA12 HIS 134 HB2 -0.11 0.01 0.16 -0.04 3.26 3.28 1iryA12 HIS 134 HB3 -0.16 0.04 0.03 -0.04 3.20 3.07 1iryA12 HIS 134 HD2 -0.05 0.07 -0.55 -0.04 6.97 6.39 1iryA12 HIS 134 HE1 -0.07 -0.01 -0.07 -0.04 7.75 7.55 1iryA12 GLY 135 H -0.44 0.30 0.16 -0.55 8.43 7.89 1iryA12 GLY 135 HA2 -0.23 0.38 1.19 -0.51 4.01 4.84 1iryA12 GLY 135 HA3 -0.12 -0.03 0.37 -0.51 4.01 3.72 1iryA12 TYR 136 H -0.35 0.35 0.26 -0.55 8.29 8.00 1iryA12 TYR 136 HA -0.30 0.19 1.12 -0.75 4.56 4.81 1iryA12 TYR 136 HB2 -0.17 0.02 -0.05 -0.04 3.06 2.82 1iryA12 TYR 136 HB3 -0.22 -0.02 0.12 -0.04 2.98 2.82 1iryA12 TYR 136 HD2 -0.13 0.07 -0.15 -0.04 7.15 6.90 1iryA12 TYR 136 HE2 -0.04 -0.05 -0.15 -0.04 6.85 6.57 1iryA12 PHE 137 H -0.04 0.89 0.43 -0.55 8.34 9.06 1iryA12 PHE 137 HA -0.37 0.31 1.23 -0.75 4.62 5.04 1iryA12 PHE 137 HB2 -0.18 -0.04 0.09 -0.04 3.15 2.98 1iryA12 PHE 137 HB3 -0.25 0.07 0.12 -0.04 3.06 2.96 1iryA12 PHE 137 HD2 -0.61 0.15 0.03 -0.04 7.28 6.80 1iryA12 PHE 137 HE2 -0.59 0.03 -0.06 -0.04 7.38 6.71 1iryA12 PHE 137 HZ 0.23 -0.00 -0.10 -0.04 7.32 7.41 1iryA12 LYS 138 H -0.24 0.67 0.41 -0.55 8.42 8.70 1iryA12 LYS 138 HA -0.01 0.10 0.87 -0.75 4.32 4.53 1iryA12 LYS 138 HB2 -0.23 -0.02 0.13 -0.04 1.87 1.72 1iryA12 LYS 138 HB3 -0.07 -0.07 0.03 -0.04 1.79 1.63 1iryA12 LYS 138 HG2 0.04 0.13 0.09 -0.04 1.46 1.68 1iryA12 LYS 138 HG3 -0.05 -0.02 -0.03 -0.04 1.46 1.32 1iryA12 LYS 138 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 1iryA12 LYS 138 HD3 0.01 0.02 -0.07 -0.04 1.68 1.60 1iryA12 LYS 138 HE2 0.08 0.03 -0.10 -0.04 2.99 2.96 1iryA12 LYS 138 HE3 0.07 -0.01 -0.11 -0.04 2.99 2.90 1iryA12 PHE 139 H 0.12 0.66 0.37 -0.55 8.34 8.94 1iryA12 PHE 139 HA -0.04 0.27 1.02 -0.75 4.62 5.12 1iryA12 PHE 139 HB2 -0.38 0.10 -0.01 -0.04 3.15 2.82 1iryA12 PHE 139 HB3 0.05 -0.22 -0.06 -0.04 3.06 2.78 1iryA12 PHE 139 HD2 -0.24 -0.13 -0.07 -0.04 7.28 6.80 1iryA12 PHE 139 HE2 -1.35 -0.12 -0.49 -0.04 7.38 5.38 1iryA12 PHE 139 HZ -1.39 -0.00 -0.12 -0.04 7.32 5.77 1iryA12 GLN 140 H 0.35 0.45 0.29 -0.55 8.47 9.01 1iryA12 GLN 140 HA 0.14 0.23 0.89 -0.75 4.36 4.87 1iryA12 GLN 140 HB2 0.06 0.04 -0.16 -0.04 2.15 2.05 1iryA12 GLN 140 HB3 0.10 -0.08 -0.02 -0.04 2.02 1.97 1iryA12 GLN 140 HG2 0.05 0.02 -0.00 -0.04 2.40 2.43 1iryA12 GLN 140 HG3 0.07 -0.04 0.07 -0.04 2.39 2.45 1iryA12 GLN 140 HE21 0.05 -0.03 0.14 -0.04 6.97 7.09 1iryA12 GLN 140 HE22 0.05 0.02 0.07 -0.04 7.69 7.79 1iryA12 GLY 141 H 0.34 0.03 -0.03 -0.55 8.43 8.23 1iryA12 GLY 141 HA2 0.06 0.13 0.36 -0.51 4.01 4.06 1iryA12 GLY 141 HA3 0.07 0.12 0.53 -0.51 4.01 4.21 1iryA12 GLN 142 H 0.12 -0.14 0.18 -0.55 8.47 8.08 1iryA12 GLN 142 HA -0.50 0.10 0.39 -0.75 4.36 3.61 1iryA12 GLN 142 HB2 -0.03 -0.06 -0.36 -0.04 2.15 1.65 1iryA12 GLN 142 HB3 -0.05 0.04 -0.08 -0.04 2.02 1.89 1iryA12 GLN 142 HG2 -0.15 0.08 0.34 -0.04 2.40 2.64 1iryA12 GLN 142 HG3 -0.10 -0.00 0.05 -0.04 2.39 2.29 1iryA12 GLN 142 HE21 -0.22 -0.04 0.11 -0.04 6.97 6.77 1iryA12 GLN 142 HE22 0.04 0.00 0.02 -0.04 7.69 7.71 1iryA12 ASP 143 H 0.08 -0.03 0.19 -0.55 8.40 8.08 1iryA12 ASP 143 HA -0.00 0.28 0.94 -0.75 4.63 5.10 1iryA12 ASP 143 HB2 0.06 -0.00 -0.00 -0.04 2.71 2.72 1iryA12 ASP 143 HB3 0.05 0.07 0.11 -0.04 2.70 2.88 1iryA12 THR 144 H 0.23 -0.25 0.14 -0.55 8.28 7.85 1iryA12 THR 144 HA -0.01 0.27 0.94 -0.75 4.39 4.83 1iryA12 THR 144 HB 0.09 -0.14 0.07 -0.04 4.32 4.29 1iryA12 THR 144 HG23 0.02 0.05 -0.10 -0.04 1.22 1.14 1iryA12 ILE 145 H -0.11 0.23 0.19 -0.55 8.25 8.01 1iryA12 ILE 145 HA -0.36 0.25 1.09 -0.75 4.18 4.40 1iryA12 ILE 145 HB -0.12 0.01 0.04 -0.04 1.89 1.78 1iryA12 ILE 145 HG12 -1.03 0.02 -0.23 -0.04 1.49 0.20 1iryA12 ILE 145 HG13 -0.49 -0.05 -0.23 -0.04 1.21 0.40 1iryA12 ILE 145 HG23 -0.10 0.01 -0.05 -0.04 0.93 0.75 1iryA12 ILE 145 HD13 -0.34 -0.02 -0.14 -0.04 0.88 0.34 1iryA12 LEU 146 H -0.11 0.63 0.29 -0.55 8.37 8.64 1iryA12 LEU 146 HA -0.02 0.21 0.91 -0.75 4.35 4.69 1iryA12 LEU 146 HB2 -0.03 0.00 -0.10 -0.04 1.64 1.48 1iryA12 LEU 146 HB3 -0.01 0.01 0.06 -0.04 1.64 1.65 1iryA12 LEU 146 HG -0.00 -0.08 -0.53 -0.04 1.64 0.98 1iryA12 LEU 146 HD13 0.04 0.02 -0.16 -0.04 0.93 0.78 1iryA12 LEU 146 HD23 0.01 0.02 -0.25 -0.04 0.89 0.63 1iryA12 ASP 147 H -0.09 0.19 0.29 -0.55 8.40 8.24 1iryA12 ASP 147 HA -0.17 0.17 0.70 -0.75 4.63 4.57 1iryA12 ASP 147 HB2 -0.15 -0.04 -0.17 -0.04 2.71 2.31 1iryA12 ASP 147 HB3 -0.32 -0.03 -0.01 -0.04 2.70 2.30 1iryA12 TYR 148 H -0.46 0.26 0.19 -0.55 8.29 7.73 1iryA12 TYR 148 HA -0.56 0.22 1.03 -0.75 4.56 4.50 1iryA12 TYR 148 HB2 -0.32 0.02 -0.00 -0.04 3.06 2.72 1iryA12 TYR 148 HB3 -0.06 -0.00 -0.16 -0.04 2.98 2.71 1iryA12 TYR 148 HD2 0.08 -0.01 -0.28 -0.04 7.15 6.91 1iryA12 TYR 148 HE2 0.14 0.01 -0.04 -0.04 6.85 6.93 1iryA12 THR 149 H -0.73 0.41 0.25 -0.55 8.28 7.66 1iryA12 THR 149 HA -0.08 0.19 1.01 -0.75 4.39 4.76 1iryA12 THR 149 HB -0.07 -0.00 -0.00 -0.04 4.32 4.21 1iryA12 THR 149 HG23 -0.09 0.03 0.01 -0.04 1.22 1.13 1iryA12 LEU 150 H 0.08 0.24 0.17 -0.55 8.37 8.32 1iryA12 LEU 150 HA 0.27 0.18 0.92 -0.75 4.35 4.97 1iryA12 LEU 150 HB2 0.24 -0.00 0.09 -0.04 1.64 1.92 1iryA12 LEU 150 HB3 0.38 0.02 -0.06 -0.04 1.64 1.94 1iryA12 LEU 150 HG 0.54 0.07 -0.21 -0.04 1.64 2.00 1iryA12 LEU 150 HD13 0.45 -0.02 -0.24 -0.04 0.93 1.08 1iryA12 LEU 150 HD23 0.29 -0.01 -0.05 -0.04 0.89 1.08 1iryA12 ARG 151 H 0.23 0.45 0.18 -0.55 8.46 8.76 1iryA12 ARG 151 HA 0.13 0.15 0.95 -0.75 4.34 4.80 1iryA12 ARG 151 HB2 0.04 -0.01 0.15 -0.04 1.90 2.04 1iryA12 ARG 151 HB3 0.04 0.06 0.05 -0.04 1.80 1.91 1iryA12 ARG 151 HG2 0.04 -0.12 -0.43 -0.04 1.67 1.12 1iryA12 ARG 151 HG3 0.02 -0.01 -0.06 -0.04 1.67 1.58 1iryA12 ARG 151 HD2 0.06 0.16 0.19 -0.04 3.22 3.59 1iryA12 ARG 151 HD3 0.03 -0.06 -0.06 -0.04 3.22 3.10 1iryA12 GLU 152 H 0.12 0.15 0.15 -0.55 8.60 8.48 1iryA12 GLU 152 HA 0.25 0.11 0.84 -0.75 4.29 4.73 1iryA12 GLU 152 HB2 0.07 -0.04 0.09 -0.04 2.09 2.16 1iryA12 GLU 152 HB3 0.09 0.14 0.08 -0.04 1.99 2.26 1iryA12 GLU 152 HG2 0.10 0.01 -0.11 -0.04 2.34 2.30 1iryA12 GLU 152 HG3 0.10 -0.07 0.03 -0.04 2.34 2.36 1iryA12 VAL 153 H 0.10 0.93 0.46 -0.55 8.24 9.18 1iryA12 VAL 153 HA -0.00 0.10 0.80 -0.75 4.13 4.28 1iryA12 VAL 153 HB -0.08 -0.17 0.02 -0.04 2.12 1.85 1iryA12 VAL 153 HG13 -0.11 0.05 -0.23 -0.04 0.97 0.63 1iryA12 VAL 153 HG23 -0.12 -0.01 -0.20 -0.04 0.95 0.58 1iryA12 ASP 154 H -0.01 -0.01 0.17 -0.55 8.40 8.00 1iryA12 ASP 154 HA 0.02 0.28 0.95 -0.75 4.63 5.13 1iryA12 ASP 154 HB2 0.00 -0.07 0.11 -0.04 2.71 2.71 1iryA12 ASP 154 HB3 0.01 0.05 -0.01 -0.04 2.70 2.70 1iryA12 THR 155 H -0.01 -0.07 0.14 -0.55 8.28 7.80 1iryA12 THR 155 HA -0.00 0.11 0.42 -0.75 4.39 4.16 1iryA12 THR 155 HB -0.02 -0.03 0.12 -0.04 4.32 4.35 1iryA12 THR 155 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 1iryA12 VAL 156 H -0.04 0.11 -0.13 -0.55 8.24 7.63 1iryA12 VAL 156 HA 0.03 0.22 0.15 -0.75 4.13 3.78 1iryA12 VAL 156 HB 0.01 0.19 -0.22 -0.04 2.12 2.07 1iryA12 VAL 156 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 1iryA12 VAL 156 HG23 0.06 -0.00 -0.02 -0.04 0.95 0.94