============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 3 0.900 -12.130 73.807 -53.624 -99.200 -91.000 HIS 8 0.900 -7.115 58.630 -41.170 -99.200 -91.000 TYR 48 0.840 -3.785 -4.379 5.026 -99.200 -91.000 HIS 79 0.900 -5.689 -14.846 -6.991 -99.200 -91.000 TRP 91 1.040 -0.973 -3.341 -10.055 -99.200 -91.000 TRP6 91 1.020 0.071 -5.117 -11.281 -99.200 -91.000 HIS 108 0.900 2.820 -6.625 0.956 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqaA12 MET 1 HA -0.09 -0.07 0.22 -0.75 4.52 3.83 2jqaA12 MET 1 HB2 -0.03 -0.01 -0.00 -0.04 2.15 2.07 2jqaA12 MET 1 HB3 -0.04 -0.04 -0.01 -0.04 2.03 1.90 2jqaA12 MET 1 HG2 -0.03 -0.00 0.05 -0.04 2.63 2.60 2jqaA12 MET 1 HG3 -0.02 -0.00 0.04 -0.04 2.56 2.53 2jqaA12 MET 1 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 2jqaA12 GLY 2 H -0.17 0.04 0.08 -0.55 8.43 7.84 2jqaA12 GLY 2 HA2 -0.04 -0.04 0.35 -0.51 4.01 3.77 2jqaA12 GLY 2 HA3 -0.06 0.19 0.72 -0.51 4.01 4.35 2jqaA12 HIS 3 H 0.06 0.30 0.22 -0.55 8.41 8.44 2jqaA12 HIS 3 HA -0.00 0.13 0.52 -0.75 4.63 4.52 2jqaA12 HIS 3 HB2 0.00 -0.03 -0.05 -0.04 3.26 3.14 2jqaA12 HIS 3 HB3 0.00 0.08 0.09 -0.04 3.20 3.32 2jqaA12 HIS 3 HD2 0.00 -0.05 -0.13 -0.04 6.97 6.75 2jqaA12 HIS 3 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.69 2jqaA12 THR 4 H 0.11 0.27 0.20 -0.55 8.28 8.30 2jqaA12 THR 4 HA 0.04 0.16 0.67 -0.75 4.39 4.50 2jqaA12 THR 4 HB 0.02 0.04 0.01 -0.04 4.32 4.35 2jqaA12 THR 4 HG23 0.02 0.00 -0.04 -0.04 1.22 1.16 2jqaA12 MET 5 H 0.02 0.21 0.08 -0.55 8.47 8.23 2jqaA12 MET 5 HA 0.01 0.17 0.75 -0.75 4.52 4.70 2jqaA12 MET 5 HB2 -0.00 -0.01 -0.03 -0.04 2.15 2.06 2jqaA12 MET 5 HB3 0.00 -0.04 0.13 -0.04 2.03 2.08 2jqaA12 MET 5 HG2 0.00 0.16 -0.14 -0.04 2.63 2.61 2jqaA12 MET 5 HG3 -0.00 0.02 0.06 -0.04 2.56 2.59 2jqaA12 MET 5 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 2jqaA12 PRO 6 HA -0.00 0.11 0.64 -0.51 4.44 4.68 2jqaA12 PRO 6 HB2 -0.02 0.09 0.11 -0.04 2.28 2.43 2jqaA12 PRO 6 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 2jqaA12 PRO 6 HG2 0.01 0.04 -0.06 -0.04 2.03 1.98 2jqaA12 PRO 6 HG3 0.00 0.03 0.02 -0.04 2.03 2.04 2jqaA12 PRO 6 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 2jqaA12 PRO 6 HD3 0.01 0.12 -0.02 -0.04 3.65 3.71 2jqaA12 ALA 7 H -0.01 0.22 0.21 -0.55 8.40 8.27 2jqaA12 ALA 7 HA 0.04 0.14 0.51 -0.75 4.34 4.27 2jqaA12 ALA 7 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 2jqaA12 HIS 8 H 0.09 0.34 0.20 -0.55 8.41 8.51 2jqaA12 HIS 8 HA 0.00 0.10 0.63 -0.75 4.63 4.60 2jqaA12 HIS 8 HB2 0.00 0.02 -0.38 -0.04 3.26 2.86 2jqaA12 HIS 8 HB3 -0.00 -0.00 -0.07 -0.04 3.20 3.08 2jqaA12 HIS 8 HD2 0.00 -0.13 0.10 -0.04 6.97 6.89 2jqaA12 HIS 8 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.68 2jqaA12 THR 9 H 0.32 0.24 0.12 -0.55 8.28 8.41 2jqaA12 THR 9 HA 0.03 0.15 0.63 -0.75 4.39 4.44 2jqaA12 THR 9 HB 0.04 0.05 -0.15 -0.04 4.32 4.22 2jqaA12 THR 9 HG23 0.04 -0.02 -0.06 -0.04 1.22 1.15 2jqaA12 PRO 10 HA -0.00 0.13 0.66 -0.51 4.44 4.71 2jqaA12 PRO 10 HB2 -0.02 0.15 -0.00 -0.04 2.28 2.36 2jqaA12 PRO 10 HB3 -0.07 -0.02 0.05 -0.04 2.02 1.94 2jqaA12 PRO 10 HG2 -0.02 0.03 -0.02 -0.04 2.03 1.98 2jqaA12 PRO 10 HG3 -0.04 0.02 0.02 -0.04 2.03 1.99 2jqaA12 PRO 10 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 2jqaA12 PRO 10 HD3 -0.05 0.11 0.09 -0.04 3.65 3.76 2jqaA12 PRO 11 HA 0.01 0.08 0.58 -0.51 4.44 4.60 2jqaA12 PRO 11 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 2jqaA12 PRO 11 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 2jqaA12 PRO 11 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 2jqaA12 PRO 11 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2jqaA12 PRO 11 HD2 -0.00 0.07 0.25 -0.04 3.68 3.96 2jqaA12 PRO 11 HD3 0.02 0.15 0.22 -0.04 3.65 4.00 2jqaA12 ALA 12 H 0.00 0.19 0.14 -0.55 8.40 8.19 2jqaA12 ALA 12 HA -0.00 0.13 0.83 -0.75 4.34 4.54 2jqaA12 ALA 12 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.37 2jqaA12 GLN 13 H -0.00 0.28 0.14 -0.55 8.47 8.34 2jqaA12 GLN 13 HA 0.00 0.13 0.79 -0.75 4.36 4.53 2jqaA12 GLN 13 HB2 0.00 0.05 0.03 -0.04 2.15 2.19 2jqaA12 GLN 13 HB3 0.00 0.01 -0.22 -0.04 2.02 1.77 2jqaA12 GLN 13 HG2 -0.00 0.02 -0.20 -0.04 2.40 2.17 2jqaA12 GLN 13 HG3 0.00 0.01 -0.09 -0.04 2.39 2.27 2jqaA12 GLN 13 HE21 -0.00 0.01 0.17 -0.04 6.97 7.11 2jqaA12 GLN 13 HE22 -0.00 0.07 0.02 -0.04 7.69 7.73 2jqaA12 THR 14 H -0.00 0.30 0.21 -0.55 8.28 8.24 2jqaA12 THR 14 HA -0.00 0.13 0.53 -0.75 4.39 4.30 2jqaA12 THR 14 HB -0.00 0.07 -0.04 -0.04 4.32 4.30 2jqaA12 THR 14 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.09 2jqaA12 ALA 15 H -0.00 0.15 -0.01 -0.55 8.40 8.00 2jqaA12 ALA 15 HA -0.00 0.12 0.57 -0.75 4.34 4.28 2jqaA12 ALA 15 HB3 0.00 0.03 -0.01 -0.04 1.41 1.40 2jqaA12 PRO 16 HA -0.00 0.14 0.74 -0.51 4.44 4.81 2jqaA12 PRO 16 HB2 -0.00 0.05 0.03 -0.04 2.28 2.32 2jqaA12 PRO 16 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 2jqaA12 PRO 16 HG2 -0.00 0.05 -0.03 -0.04 2.03 2.01 2jqaA12 PRO 16 HG3 -0.00 0.03 0.02 -0.04 2.03 2.04 2jqaA12 PRO 16 HD2 -0.00 0.13 0.20 -0.04 3.68 3.97 2jqaA12 PRO 16 HD3 -0.00 0.07 0.05 -0.04 3.65 3.73 2jqaA12 ALA 17 H -0.00 0.21 0.20 -0.55 8.40 8.26 2jqaA12 ALA 17 HA -0.00 0.13 0.74 -0.75 4.34 4.46 2jqaA12 ALA 17 HB3 -0.00 0.02 -0.10 -0.04 1.41 1.29 2jqaA12 ALA 18 H -0.00 0.29 0.19 -0.55 8.40 8.34 2jqaA12 ALA 18 HA -0.00 0.05 0.38 -0.75 4.34 4.01 2jqaA12 ALA 18 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 2jqaA12 GLN 19 H -0.00 0.32 0.19 -0.55 8.47 8.44 2jqaA12 GLN 19 HA -0.00 0.11 0.68 -0.75 4.36 4.39 2jqaA12 GLN 19 HB2 0.00 -0.04 0.05 -0.04 2.15 2.13 2jqaA12 GLN 19 HB3 0.00 0.06 0.01 -0.04 2.02 2.05 2jqaA12 GLN 19 HG2 0.00 0.03 0.07 -0.04 2.40 2.46 2jqaA12 GLN 19 HG3 0.00 0.03 -0.29 -0.04 2.39 2.09 2jqaA12 GLN 19 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 2jqaA12 GLN 19 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.62 2jqaA12 LYS 20 H -0.00 0.22 0.18 -0.55 8.42 8.27 2jqaA12 LYS 20 HA 0.00 0.16 0.69 -0.75 4.32 4.42 2jqaA12 LYS 20 HB2 -0.00 -0.05 -0.17 -0.04 1.87 1.60 2jqaA12 LYS 20 HB3 -0.00 0.04 -0.01 -0.04 1.79 1.78 2jqaA12 LYS 20 HG2 0.00 -0.00 0.16 -0.04 1.46 1.58 2jqaA12 LYS 20 HG3 0.00 0.06 0.13 -0.04 1.46 1.62 2jqaA12 LYS 20 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 2jqaA12 LYS 20 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 2jqaA12 LYS 20 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2jqaA12 LYS 20 HE3 0.00 0.02 0.04 -0.04 2.99 3.01 2jqaA12 ALA 21 H 0.00 0.24 0.21 -0.55 8.40 8.30 2jqaA12 ALA 21 HA 0.00 0.12 0.72 -0.75 4.34 4.42 2jqaA12 ALA 21 HB3 0.00 0.03 -0.04 -0.04 1.41 1.36 2jqaA12 GLY 22 H 0.00 0.17 0.18 -0.55 8.43 8.23 2jqaA12 GLY 22 HA2 0.00 0.17 0.78 -0.51 4.01 4.45 2jqaA12 GLY 22 HA3 0.00 0.03 0.36 -0.51 4.01 3.90 2jqaA12 ALA 23 H 0.00 0.28 0.23 -0.55 8.40 8.37 2jqaA12 ALA 23 HA 0.00 0.10 0.48 -0.75 4.34 4.16 2jqaA12 ALA 23 HB3 0.00 0.04 0.01 -0.04 1.41 1.42 2jqaA12 GLN 24 H 0.00 0.32 0.22 -0.55 8.47 8.46 2jqaA12 GLN 24 HA 0.00 0.09 0.56 -0.75 4.36 4.26 2jqaA12 GLN 24 HB2 0.00 -0.05 -0.20 -0.04 2.15 1.86 2jqaA12 GLN 24 HB3 0.00 0.05 0.02 -0.04 2.02 2.05 2jqaA12 GLN 24 HG2 0.00 -0.00 0.07 -0.04 2.40 2.43 2jqaA12 GLN 24 HG3 0.00 0.18 0.18 -0.04 2.39 2.71 2jqaA12 GLN 24 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 2jqaA12 GLN 24 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 2jqaA12 ALA 25 H 0.00 0.24 0.18 -0.55 8.40 8.27 2jqaA12 ALA 25 HA 0.00 0.14 0.80 -0.75 4.34 4.53 2jqaA12 ALA 25 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2jqaA12 LEU 26 H 0.00 0.20 0.16 -0.55 8.37 8.18 2jqaA12 LEU 26 HA 0.00 0.24 0.85 -0.75 4.35 4.69 2jqaA12 LEU 26 HB2 0.00 -0.01 -0.01 -0.04 1.64 1.58 2jqaA12 LEU 26 HB3 0.00 0.06 -0.12 -0.04 1.64 1.54 2jqaA12 LEU 26 HG 0.00 -0.08 -0.29 -0.04 1.64 1.23 2jqaA12 LEU 26 HD13 0.00 0.00 -0.11 -0.04 0.93 0.78 2jqaA12 LEU 26 HD23 0.00 0.05 -0.12 -0.04 0.89 0.79 2jqaA12 PRO 27 HA 0.00 0.13 0.53 -0.51 4.44 4.59 2jqaA12 PRO 27 HB2 0.00 0.00 0.16 -0.04 2.28 2.41 2jqaA12 PRO 27 HB3 0.00 0.03 0.10 -0.04 2.02 2.12 2jqaA12 PRO 27 HG2 0.00 0.01 0.15 -0.04 2.03 2.15 2jqaA12 PRO 27 HG3 0.00 0.05 0.12 -0.04 2.03 2.15 2jqaA12 PRO 27 HD2 0.00 0.12 0.18 -0.04 3.68 3.94 2jqaA12 PRO 27 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 2jqaA12 VAL 28 H 0.00 0.68 -0.12 -0.55 8.24 8.26 2jqaA12 VAL 28 HA 0.01 0.08 0.72 -0.75 4.13 4.18 2jqaA12 VAL 28 HB 0.01 0.01 0.14 -0.04 2.12 2.24 2jqaA12 VAL 28 HG13 0.01 0.02 0.02 -0.04 0.97 0.98 2jqaA12 VAL 28 HG23 0.01 0.01 -0.10 -0.04 0.95 0.82 2jqaA12 THR 29 H 0.01 0.18 -0.03 -0.55 8.28 7.89 2jqaA12 THR 29 HA 0.01 0.21 0.67 -0.75 4.39 4.52 2jqaA12 THR 29 HB 0.01 0.00 -0.06 -0.04 4.32 4.23 2jqaA12 THR 29 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 2jqaA12 VAL 30 H 0.01 0.29 -0.07 -0.55 8.24 7.92 2jqaA12 VAL 30 HA 0.02 0.07 0.67 -0.75 4.13 4.13 2jqaA12 VAL 30 HB 0.02 -0.16 0.04 -0.04 2.12 1.98 2jqaA12 VAL 30 HG13 0.03 0.03 -0.27 -0.04 0.97 0.71 2jqaA12 VAL 30 HG23 0.02 0.02 -0.26 -0.04 0.95 0.69 2jqaA12 GLN 31 H 0.02 0.02 0.12 -0.55 8.47 8.07 2jqaA12 GLN 31 HA 0.01 -0.10 0.55 -0.75 4.36 4.06 2jqaA12 GLN 31 HB2 0.02 0.19 0.53 -0.04 2.15 2.85 2jqaA12 GLN 31 HB3 0.01 0.04 0.33 -0.04 2.02 2.36 2jqaA12 GLN 31 HG2 0.01 -0.00 0.05 -0.04 2.40 2.42 2jqaA12 GLN 31 HG3 0.00 0.01 -0.03 -0.04 2.39 2.33 2jqaA12 GLN 31 HE21 -0.00 -0.03 -0.08 -0.04 6.97 6.82 2jqaA12 GLN 31 HE22 -0.00 0.07 -0.13 -0.04 7.69 7.58 2jqaA12 GLY 32 H -0.01 0.03 0.20 -0.55 8.43 8.11 2jqaA12 GLY 32 HA2 -0.01 0.25 0.75 -0.51 4.01 4.49 2jqaA12 GLY 32 HA3 -0.02 0.04 0.28 -0.51 4.01 3.80 2jqaA12 ALA 33 H -0.03 -0.07 0.02 -0.55 8.40 7.77 2jqaA12 ALA 33 HA -0.07 -0.02 0.32 -0.75 4.34 3.82 2jqaA12 ALA 33 HB3 -0.04 0.06 -0.02 -0.04 1.41 1.37 2jqaA12 THR 34 H -0.23 0.26 0.26 -0.55 8.28 8.02 2jqaA12 THR 34 HA -0.19 0.42 0.56 -0.75 4.39 4.42 2jqaA12 THR 34 HB -0.92 0.02 0.05 -0.04 4.32 3.42 2jqaA12 THR 34 HG23 -0.09 0.04 -0.08 -0.04 1.22 1.05 2jqaA12 VAL 35 H -0.16 0.62 0.47 -0.55 8.24 8.62 2jqaA12 VAL 35 HA -0.11 0.13 0.97 -0.75 4.13 4.38 2jqaA12 VAL 35 HB -0.01 -0.08 -0.15 -0.04 2.12 1.84 2jqaA12 VAL 35 HG13 0.02 0.03 -0.20 -0.04 0.97 0.78 2jqaA12 VAL 35 HG23 -0.05 0.03 -0.30 -0.04 0.95 0.59 2jqaA12 ALA 36 H 0.18 0.62 0.30 -0.55 8.40 8.95 2jqaA12 ALA 36 HA 0.20 0.34 0.92 -0.75 4.34 5.04 2jqaA12 ALA 36 HB3 0.15 -0.08 0.21 -0.04 1.41 1.64 2jqaA12 ALA 37 H 0.08 0.53 0.11 -0.55 8.40 8.58 2jqaA12 ALA 37 HA 0.03 0.14 0.31 -0.75 4.34 4.07 2jqaA12 ALA 37 HB3 0.03 -0.04 -0.08 -0.04 1.41 1.28 2jqaA12 VAL 38 H 0.02 0.48 0.26 -0.55 8.24 8.45 2jqaA12 VAL 38 HA 0.02 0.02 0.62 -0.75 4.13 4.04 2jqaA12 VAL 38 HB 0.01 0.08 0.02 -0.04 2.12 2.19 2jqaA12 VAL 38 HG13 0.02 0.04 -0.02 -0.04 0.97 0.97 2jqaA12 VAL 38 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 2jqaA12 PRO 39 HA 0.01 0.12 0.52 -0.51 4.44 4.58 2jqaA12 PRO 39 HB2 0.01 -0.02 0.08 -0.04 2.28 2.31 2jqaA12 PRO 39 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2jqaA12 PRO 39 HG2 0.01 -0.04 0.00 -0.04 2.03 1.96 2jqaA12 PRO 39 HG3 0.01 0.06 0.06 -0.04 2.03 2.11 2jqaA12 PRO 39 HD2 0.01 0.11 0.23 -0.04 3.68 3.99 2jqaA12 PRO 39 HD3 0.01 0.12 0.14 -0.04 3.65 3.88 2jqaA12 PRO 40 HA 0.00 0.18 0.38 -0.51 4.44 4.49 2jqaA12 PRO 40 HB2 0.00 0.06 0.04 -0.04 2.28 2.34 2jqaA12 PRO 40 HB3 0.00 0.06 0.15 -0.04 2.02 2.19 2jqaA12 PRO 40 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 2jqaA12 PRO 40 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 2jqaA12 PRO 40 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 2jqaA12 PRO 40 HD3 0.00 0.14 0.19 -0.04 3.65 3.94 2jqaA12 SER 41 H 0.00 -0.02 -0.52 -0.55 8.46 7.38 2jqaA12 SER 41 HA 0.00 0.14 0.63 -0.75 4.49 4.51 2jqaA12 SER 41 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 2jqaA12 SER 41 HB3 0.00 -0.03 -0.03 -0.04 3.93 3.84 2jqaA12 ILE 42 H 0.01 0.59 -0.18 -0.55 8.25 8.11 2jqaA12 ILE 42 HA 0.01 0.08 0.76 -0.75 4.18 4.28 2jqaA12 ILE 42 HB 0.01 0.06 0.10 -0.04 1.89 2.02 2jqaA12 ILE 42 HG12 0.01 -0.11 -0.40 -0.04 1.49 0.95 2jqaA12 ILE 42 HG13 0.01 -0.08 0.01 -0.04 1.21 1.10 2jqaA12 ILE 42 HG23 0.01 -0.02 0.03 -0.04 0.93 0.90 2jqaA12 ILE 42 HD13 0.00 0.04 0.03 -0.04 0.88 0.91 2jqaA12 ARG 43 H 0.01 0.13 0.10 -0.55 8.46 8.14 2jqaA12 ARG 43 HA 0.01 0.22 0.70 -0.75 4.34 4.51 2jqaA12 ARG 43 HB2 0.00 -0.02 0.13 -0.04 1.90 1.98 2jqaA12 ARG 43 HB3 0.00 0.14 -0.26 -0.04 1.80 1.65 2jqaA12 ARG 43 HG2 0.00 -0.01 -0.06 -0.04 1.67 1.57 2jqaA12 ARG 43 HG3 0.00 -0.06 0.03 -0.04 1.67 1.60 2jqaA12 ARG 43 HD2 0.00 0.06 0.04 -0.04 3.22 3.28 2jqaA12 ARG 43 HD3 0.00 0.07 -0.06 -0.04 3.22 3.19 2jqaA12 ASP 44 H 0.01 0.22 0.07 -0.55 8.40 8.15 2jqaA12 ASP 44 HA 0.01 0.32 0.85 -0.75 4.63 5.06 2jqaA12 ASP 44 HB2 0.01 -0.03 0.08 -0.04 2.71 2.73 2jqaA12 ASP 44 HB3 0.02 0.05 0.03 -0.04 2.70 2.75 2jqaA12 THR 45 H 0.03 0.42 0.21 -0.55 8.28 8.38 2jqaA12 THR 45 HA 0.05 0.06 0.37 -0.75 4.39 4.12 2jqaA12 THR 45 HB 0.03 0.12 -0.15 -0.04 4.32 4.28 2jqaA12 THR 45 HG23 0.04 0.01 -0.18 -0.04 1.22 1.05 2jqaA12 ALA 46 H 0.11 0.22 0.22 -0.55 8.40 8.39 2jqaA12 ALA 46 HA 0.18 0.17 0.99 -0.75 4.34 4.92 2jqaA12 ALA 46 HB3 0.23 0.02 -0.04 -0.04 1.41 1.58 2jqaA12 ALA 47 H 0.16 0.75 0.38 -0.55 8.40 9.15 2jqaA12 ALA 47 HA -0.01 0.20 1.05 -0.75 4.34 4.82 2jqaA12 ALA 47 HB3 -0.03 0.00 -0.04 -0.04 1.41 1.30 2jqaA12 TYR 48 H -0.45 0.85 0.35 -0.55 8.29 8.49 2jqaA12 TYR 48 HA 0.07 0.10 0.67 -0.75 4.56 4.65 2jqaA12 TYR 48 HB2 0.02 0.21 0.08 -0.04 3.06 3.33 2jqaA12 TYR 48 HB3 0.04 -0.04 -0.35 -0.04 2.98 2.59 2jqaA12 TYR 48 HD2 0.03 -0.00 -0.30 -0.04 7.15 6.84 2jqaA12 TYR 48 HE2 0.01 -0.01 -0.22 -0.04 6.85 6.58 2jqaA12 MET 49 H 0.17 0.68 0.39 -0.55 8.47 9.16 2jqaA12 MET 49 HA 0.04 0.03 0.63 -0.75 4.52 4.46 2jqaA12 MET 49 HB2 0.00 -0.14 0.28 -0.04 2.15 2.25 2jqaA12 MET 49 HB3 -0.06 -0.01 0.07 -0.04 2.03 1.99 2jqaA12 MET 49 HG2 0.03 -0.01 -0.20 -0.04 2.63 2.42 2jqaA12 MET 49 HG3 0.04 0.07 -0.15 -0.04 2.56 2.48 2jqaA12 MET 49 HE3 0.02 0.01 -0.14 -0.04 2.10 1.95 2jqaA12 THR 50 H 0.04 0.10 0.27 -0.55 8.28 8.15 2jqaA12 THR 50 HA 0.07 0.16 0.68 -0.75 4.39 4.55 2jqaA12 THR 50 HB 0.05 -0.13 -0.08 -0.04 4.32 4.12 2jqaA12 THR 50 HG23 0.05 0.02 -0.14 -0.04 1.22 1.10 2jqaA12 LEU 51 H 0.05 0.71 0.17 -0.55 8.37 8.75 2jqaA12 LEU 51 HA 0.03 0.22 0.43 -0.75 4.35 4.27 2jqaA12 LEU 51 HB2 0.05 -0.02 0.05 -0.04 1.64 1.67 2jqaA12 LEU 51 HB3 0.03 0.01 -0.04 -0.04 1.64 1.59 2jqaA12 LEU 51 HG 0.03 0.04 0.01 -0.04 1.64 1.68 2jqaA12 LEU 51 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 2jqaA12 LEU 51 HD23 0.02 0.04 0.11 -0.04 0.89 1.02 2jqaA12 THR 52 H 0.02 0.26 0.09 -0.55 8.28 8.10 2jqaA12 THR 52 HA 0.02 0.11 0.75 -0.75 4.39 4.51 2jqaA12 THR 52 HB 0.02 -0.01 0.01 -0.04 4.32 4.29 2jqaA12 THR 52 HG23 0.01 0.04 0.04 -0.04 1.22 1.28 2jqaA12 ASN 53 H 0.01 0.20 0.18 -0.55 8.53 8.38 2jqaA12 ASN 53 HA 0.00 0.14 0.84 -0.75 4.76 4.99 2jqaA12 ASN 53 HB2 0.00 -0.08 0.20 -0.04 2.88 2.96 2jqaA12 ASN 53 HB3 -0.00 0.06 0.09 -0.04 2.79 2.90 2jqaA12 ASN 53 HD21 -0.00 0.14 -0.13 -0.04 7.03 7.00 2jqaA12 ASN 53 HD22 -0.00 0.06 -0.17 -0.04 7.74 7.58 2jqaA12 LYS 54 H 0.00 0.24 -0.02 -0.55 8.42 8.09 2jqaA12 LYS 54 HA 0.00 0.14 0.80 -0.75 4.32 4.50 2jqaA12 LYS 54 HB2 0.00 0.14 0.10 -0.04 1.87 2.08 2jqaA12 LYS 54 HB3 0.00 -0.01 0.20 -0.04 1.79 1.93 2jqaA12 LYS 54 HG2 0.00 -0.01 0.04 -0.04 1.46 1.45 2jqaA12 LYS 54 HG3 0.00 0.04 -0.31 -0.04 1.46 1.15 2jqaA12 LYS 54 HD2 0.01 0.10 -0.04 -0.04 1.69 1.70 2jqaA12 LYS 54 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 2jqaA12 LYS 54 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2jqaA12 LYS 54 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.87 2jqaA12 SER 55 H -0.00 0.26 -0.17 -0.55 8.46 8.00 2jqaA12 SER 55 HA -0.00 0.03 0.28 -0.75 4.49 4.04 2jqaA12 SER 55 HB2 -0.00 -0.02 -0.10 -0.04 3.95 3.79 2jqaA12 SER 55 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.92 2jqaA12 ASP 56 H -0.00 0.18 0.06 -0.55 8.40 8.08 2jqaA12 ASP 56 HA -0.01 0.03 0.41 -0.75 4.63 4.31 2jqaA12 ASP 56 HB2 -0.00 0.02 0.19 -0.04 2.71 2.88 2jqaA12 ASP 56 HB3 -0.01 0.04 0.16 -0.04 2.70 2.86 2jqaA12 GLN 57 H -0.00 0.51 -0.04 -0.55 8.47 8.39 2jqaA12 GLN 57 HA -0.00 0.22 0.88 -0.75 4.36 4.71 2jqaA12 GLN 57 HB2 -0.00 0.07 -0.02 -0.04 2.15 2.16 2jqaA12 GLN 57 HB3 -0.00 -0.06 -0.19 -0.04 2.02 1.73 2jqaA12 GLN 57 HG2 0.00 -0.04 -0.09 -0.04 2.40 2.23 2jqaA12 GLN 57 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 2jqaA12 GLN 57 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 2jqaA12 GLN 57 HE22 0.01 -0.00 -0.11 -0.04 7.69 7.54 2jqaA12 PRO 58 HA -0.01 0.25 0.73 -0.51 4.44 4.90 2jqaA12 PRO 58 HB2 -0.01 0.02 0.01 -0.04 2.28 2.27 2jqaA12 PRO 58 HB3 -0.01 -0.06 0.05 -0.04 2.02 1.95 2jqaA12 PRO 58 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.98 2jqaA12 PRO 58 HG3 -0.01 0.01 0.01 -0.04 2.03 2.00 2jqaA12 PRO 58 HD2 -0.00 0.09 0.23 -0.04 3.68 3.95 2jqaA12 PRO 58 HD3 -0.01 0.19 -0.04 -0.04 3.65 3.75 2jqaA12 ILE 59 H -0.00 0.38 0.28 -0.55 8.25 8.36 2jqaA12 ILE 59 HA 0.01 0.12 0.66 -0.75 4.18 4.21 2jqaA12 ILE 59 HB 0.01 0.04 -0.31 -0.04 1.89 1.59 2jqaA12 ILE 59 HG12 0.01 -0.09 0.07 -0.04 1.49 1.44 2jqaA12 ILE 59 HG13 0.01 0.11 0.10 -0.04 1.21 1.38 2jqaA12 ILE 59 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.75 2jqaA12 ILE 59 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 2jqaA12 LYS 60 H 0.01 0.20 0.13 -0.55 8.42 8.21 2jqaA12 LYS 60 HA 0.02 0.11 0.89 -0.75 4.32 4.59 2jqaA12 LYS 60 HB2 0.02 0.01 0.00 -0.04 1.87 1.86 2jqaA12 LYS 60 HB3 0.01 0.06 -0.07 -0.04 1.79 1.75 2jqaA12 LYS 60 HG2 0.01 -0.03 0.20 -0.04 1.46 1.60 2jqaA12 LYS 60 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 2jqaA12 LYS 60 HD2 0.01 0.03 0.02 -0.04 1.69 1.70 2jqaA12 LYS 60 HD3 0.00 0.04 -0.03 -0.04 1.68 1.66 2jqaA12 LYS 60 HE2 0.00 0.01 -0.15 -0.04 2.99 2.82 2jqaA12 LYS 60 HE3 0.01 -0.11 0.11 -0.04 2.99 2.95 2jqaA12 LEU 61 H 0.05 0.28 0.08 -0.55 8.37 8.24 2jqaA12 LEU 61 HA 0.04 -0.04 0.74 -0.75 4.35 4.33 2jqaA12 LEU 61 HB2 0.03 0.02 -0.45 -0.04 1.64 1.20 2jqaA12 LEU 61 HB3 0.05 0.06 -0.17 -0.04 1.64 1.54 2jqaA12 LEU 61 HG 0.02 0.05 -0.09 -0.04 1.64 1.58 2jqaA12 LEU 61 HD13 0.02 -0.08 -0.02 -0.04 0.93 0.82 2jqaA12 LEU 61 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 2jqaA12 VAL 62 H 0.04 0.23 0.15 -0.55 8.24 8.11 2jqaA12 VAL 62 HA 0.09 0.13 0.70 -0.75 4.13 4.29 2jqaA12 VAL 62 HB 0.03 0.11 -0.01 -0.04 2.12 2.20 2jqaA12 VAL 62 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.91 2jqaA12 VAL 62 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 2jqaA12 GLY 63 H 0.03 0.07 0.01 -0.55 8.43 8.00 2jqaA12 GLY 63 HA2 0.03 0.02 0.12 -0.51 4.01 3.67 2jqaA12 GLY 63 HA3 0.01 0.21 0.48 -0.51 4.01 4.21 2jqaA12 ALA 64 H -0.01 0.27 0.01 -0.55 8.40 8.12 2jqaA12 ALA 64 HA -0.01 0.18 0.82 -0.75 4.34 4.57 2jqaA12 ALA 64 HB3 -0.01 -0.00 -0.36 -0.04 1.41 0.99 2jqaA12 ALA 65 H -0.02 0.69 0.25 -0.55 8.40 8.78 2jqaA12 ALA 65 HA -0.03 0.14 0.63 -0.75 4.34 4.32 2jqaA12 ALA 65 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.34 2jqaA12 THR 66 H -0.02 0.24 0.12 -0.55 8.28 8.07 2jqaA12 THR 66 HA -0.01 0.19 0.81 -0.75 4.39 4.62 2jqaA12 THR 66 HB -0.02 0.09 -0.17 -0.04 4.32 4.17 2jqaA12 THR 66 HG23 -0.02 -0.02 -0.14 -0.04 1.22 1.00 2jqaA12 PRO 67 HA -0.01 0.20 0.61 -0.51 4.44 4.73 2jqaA12 PRO 67 HB2 -0.01 0.05 0.09 -0.04 2.28 2.38 2jqaA12 PRO 67 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2jqaA12 PRO 67 HG2 -0.01 0.05 -0.04 -0.04 2.03 1.99 2jqaA12 PRO 67 HG3 -0.01 0.03 -0.00 -0.04 2.03 2.01 2jqaA12 PRO 67 HD2 -0.01 0.21 0.18 -0.04 3.68 4.02 2jqaA12 PRO 67 HD3 -0.01 0.10 0.06 -0.04 3.65 3.76 2jqaA12 LEU 68 H -0.01 0.05 -0.36 -0.55 8.37 7.50 2jqaA12 LEU 68 HA -0.01 0.16 0.65 -0.75 4.35 4.40 2jqaA12 LEU 68 HB2 -0.01 -0.00 0.02 -0.04 1.64 1.61 2jqaA12 LEU 68 HB3 -0.01 -0.01 0.13 -0.04 1.64 1.72 2jqaA12 LEU 68 HG -0.01 -0.01 0.04 -0.04 1.64 1.63 2jqaA12 LEU 68 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 2jqaA12 LEU 68 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 2jqaA12 ALA 69 H -0.01 0.11 -0.60 -0.55 8.40 7.35 2jqaA12 ALA 69 HA -0.01 0.23 0.60 -0.75 4.34 4.41 2jqaA12 ALA 69 HB3 -0.01 -0.01 -0.25 -0.04 1.41 1.10 2jqaA12 THR 70 H -0.01 0.64 0.25 -0.55 8.28 8.62 2jqaA12 THR 70 HA -0.01 0.08 0.76 -0.75 4.39 4.47 2jqaA12 THR 70 HB -0.01 0.06 0.29 -0.04 4.32 4.62 2jqaA12 THR 70 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.11 2jqaA12 SER 71 H -0.01 0.56 0.23 -0.55 8.46 8.69 2jqaA12 SER 71 HA -0.02 0.19 0.78 -0.75 4.49 4.69 2jqaA12 SER 71 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 2jqaA12 SER 71 HB3 -0.02 0.02 -0.03 -0.04 3.93 3.86 2jqaA12 PRO 72 HA -0.04 0.19 0.90 -0.51 4.44 4.98 2jqaA12 PRO 72 HB2 -0.05 0.01 0.02 -0.04 2.28 2.23 2jqaA12 PRO 72 HB3 -0.03 -0.06 0.16 -0.04 2.02 2.04 2jqaA12 PRO 72 HG2 -0.03 0.02 0.09 -0.04 2.03 2.07 2jqaA12 PRO 72 HG3 -0.02 0.01 0.05 -0.04 2.03 2.03 2jqaA12 PRO 72 HD2 -0.02 0.13 0.21 -0.04 3.68 3.96 2jqaA12 PRO 72 HD3 -0.02 0.18 -0.02 -0.04 3.65 3.75 2jqaA12 MET 73 H -0.08 0.66 0.31 -0.55 8.47 8.82 2jqaA12 MET 73 HA -0.05 0.13 0.88 -0.75 4.52 4.72 2jqaA12 MET 73 HB2 -0.04 0.07 -0.19 -0.04 2.15 1.95 2jqaA12 MET 73 HB3 -0.06 -0.07 0.16 -0.04 2.03 2.02 2jqaA12 MET 73 HG2 -0.05 -0.01 -0.12 -0.04 2.63 2.41 2jqaA12 MET 73 HG3 -0.03 0.04 0.03 -0.04 2.56 2.55 2jqaA12 MET 73 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.03 2jqaA12 LEU 74 H -0.07 0.19 0.15 -0.55 8.37 8.10 2jqaA12 LEU 74 HA -0.15 0.18 0.66 -0.75 4.35 4.28 2jqaA12 LEU 74 HB2 -0.09 0.00 0.13 -0.04 1.64 1.63 2jqaA12 LEU 74 HB3 -0.09 0.05 0.01 -0.04 1.64 1.57 2jqaA12 LEU 74 HG -0.05 0.05 0.04 -0.04 1.64 1.64 2jqaA12 LEU 74 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.80 2jqaA12 LEU 74 HD23 -0.05 -0.03 0.16 -0.04 0.89 0.93 2jqaA12 MET 75 H -0.16 0.52 0.46 -0.55 8.47 8.74 2jqaA12 MET 75 HA -0.08 0.16 0.95 -0.75 4.52 4.80 2jqaA12 MET 75 HB2 0.04 -0.00 0.01 -0.04 2.15 2.16 2jqaA12 MET 75 HB3 -0.00 0.04 -0.00 -0.04 2.03 2.03 2jqaA12 MET 75 HG2 -0.04 0.04 -0.25 -0.04 2.63 2.34 2jqaA12 MET 75 HG3 -0.06 0.01 -0.25 -0.04 2.56 2.21 2jqaA12 MET 75 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.98 2jqaA12 THR 76 H -0.10 0.58 0.34 -0.55 8.28 8.55 2jqaA12 THR 76 HA -0.10 -0.02 0.43 -0.75 4.39 3.95 2jqaA12 THR 76 HB -0.40 -0.10 0.02 -0.04 4.32 3.81 2jqaA12 THR 76 HG23 -0.41 0.00 -0.36 -0.04 1.22 0.41 2jqaA12 THR 77 H -0.08 0.66 -0.01 -0.55 8.28 8.30 2jqaA12 THR 77 HA -0.03 0.06 0.72 -0.75 4.39 4.39 2jqaA12 THR 77 HB -0.05 0.04 0.14 -0.04 4.32 4.42 2jqaA12 THR 77 HG23 -0.04 0.02 0.08 -0.04 1.22 1.23 2jqaA12 THR 78 H -0.07 0.24 0.19 -0.55 8.28 8.09 2jqaA12 THR 78 HA 0.07 -0.06 0.91 -0.75 4.39 4.55 2jqaA12 THR 78 HB -0.06 0.04 0.14 -0.04 4.32 4.40 2jqaA12 THR 78 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.13 2jqaA12 HIS 79 H 0.18 0.07 0.29 -0.55 8.41 8.40 2jqaA12 HIS 79 HA 0.07 0.12 0.46 -0.75 4.63 4.52 2jqaA12 HIS 79 HB2 0.03 0.11 0.54 -0.04 3.26 3.90 2jqaA12 HIS 79 HB3 0.04 0.01 0.19 -0.04 3.20 3.40 2jqaA12 HIS 79 HD2 0.04 -0.01 -0.04 -0.04 6.97 6.91 2jqaA12 HIS 79 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.68 2jqaA12 SER 80 H 0.23 0.45 0.39 -0.55 8.46 8.98 2jqaA12 SER 80 HA 0.17 0.28 0.75 -0.75 4.49 4.94 2jqaA12 SER 80 HB2 0.43 -0.01 0.06 -0.04 3.95 4.39 2jqaA12 SER 80 HB3 0.15 -0.11 0.14 -0.04 3.93 4.07 2jqaA12 GLY 81 H 0.08 0.27 0.23 -0.55 8.43 8.46 2jqaA12 GLY 81 HA2 0.03 0.01 0.18 -0.51 4.01 3.72 2jqaA12 GLY 81 HA3 0.03 0.19 0.32 -0.51 4.01 4.04 2jqaA12 GLY 82 H 0.04 0.48 -0.33 -0.55 8.43 8.09 2jqaA12 GLY 82 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 2jqaA12 GLY 82 HA3 -0.01 0.12 0.62 -0.51 4.01 4.24 2jqaA12 MET 83 H 0.01 0.07 -0.08 -0.55 8.47 7.92 2jqaA12 MET 83 HA -0.07 0.21 0.81 -0.75 4.52 4.71 2jqaA12 MET 83 HB2 -0.22 0.04 0.01 -0.04 2.15 1.93 2jqaA12 MET 83 HB3 -0.21 -0.04 0.02 -0.04 2.03 1.75 2jqaA12 MET 83 HG2 -0.91 0.01 0.02 -0.04 2.63 1.71 2jqaA12 MET 83 HG3 -0.61 0.05 0.12 -0.04 2.56 2.07 2jqaA12 MET 83 HE3 -0.10 0.04 0.15 -0.04 2.10 2.15 2jqaA12 ALA 84 H 0.01 0.39 0.25 -0.55 8.40 8.51 2jqaA12 ALA 84 HA 0.34 0.04 0.61 -0.75 4.34 4.58 2jqaA12 ALA 84 HB3 0.13 0.02 0.04 -0.04 1.41 1.56 2jqaA12 GLY 85 H 0.18 0.35 0.38 -0.55 8.43 8.79 2jqaA12 GLY 85 HA2 0.11 -0.13 0.36 -0.51 4.01 3.83 2jqaA12 GLY 85 HA3 0.21 0.17 0.82 -0.51 4.01 4.70 2jqaA12 MET 86 H 0.04 -0.02 0.10 -0.55 8.47 8.05 2jqaA12 MET 86 HA -0.02 0.13 0.16 -0.75 4.52 4.03 2jqaA12 MET 86 HB2 -0.01 -0.12 0.13 -0.04 2.15 2.12 2jqaA12 MET 86 HB3 0.00 -0.03 0.13 -0.04 2.03 2.09 2jqaA12 MET 86 HG2 -0.02 0.23 0.22 -0.04 2.63 3.02 2jqaA12 MET 86 HG3 -0.02 -0.07 0.06 -0.04 2.56 2.50 2jqaA12 MET 86 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 2jqaA12 LYS 87 H -0.06 0.44 0.26 -0.55 8.42 8.51 2jqaA12 LYS 87 HA -0.02 -0.02 0.50 -0.75 4.32 4.03 2jqaA12 LYS 87 HB2 -0.01 0.02 0.16 -0.04 1.87 2.00 2jqaA12 LYS 87 HB3 0.02 0.11 -0.02 -0.04 1.79 1.86 2jqaA12 LYS 87 HG2 -0.12 0.00 -0.19 -0.04 1.46 1.11 2jqaA12 LYS 87 HG3 -0.15 0.10 -0.41 -0.04 1.46 0.97 2jqaA12 LYS 87 HD2 0.15 -0.05 -0.10 -0.04 1.69 1.66 2jqaA12 LYS 87 HD3 -0.15 -0.07 -0.08 -0.04 1.68 1.33 2jqaA12 LYS 87 HE2 -0.03 0.39 0.06 -0.04 2.99 3.37 2jqaA12 LYS 87 HE3 0.06 -0.11 0.03 -0.04 2.99 2.92 2jqaA12 MET 88 H -0.03 0.14 0.22 -0.55 8.47 8.26 2jqaA12 MET 88 HA -0.07 0.16 1.02 -0.75 4.52 4.87 2jqaA12 MET 88 HB2 -0.04 0.05 0.22 -0.04 2.15 2.34 2jqaA12 MET 88 HB3 -0.03 -0.05 0.18 -0.04 2.03 2.09 2jqaA12 MET 88 HG2 -0.02 -0.05 0.13 -0.04 2.63 2.65 2jqaA12 MET 88 HG3 -0.03 0.05 -0.04 -0.04 2.56 2.50 2jqaA12 MET 88 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.06 2jqaA12 VAL 89 H -0.09 0.63 0.15 -0.55 8.24 8.38 2jqaA12 VAL 89 HA -0.09 -0.03 0.33 -0.75 4.13 3.59 2jqaA12 VAL 89 HB -0.03 0.12 0.30 -0.04 2.12 2.46 2jqaA12 VAL 89 HG13 -0.02 0.03 -0.04 -0.04 0.97 0.89 2jqaA12 VAL 89 HG23 -0.03 -0.04 -0.14 -0.04 0.95 0.70 2jqaA12 PRO 90 HA -0.71 0.10 0.46 -0.51 4.44 3.79 2jqaA12 PRO 90 HB2 -0.31 0.04 0.02 -0.04 2.28 1.99 2jqaA12 PRO 90 HB3 -0.30 -0.01 -0.00 -0.04 2.02 1.66 2jqaA12 PRO 90 HG2 -0.11 0.10 -0.16 -0.04 2.03 1.82 2jqaA12 PRO 90 HG3 -0.13 0.09 -0.13 -0.04 2.03 1.82 2jqaA12 PRO 90 HD2 -0.11 0.05 0.07 -0.04 3.68 3.66 2jqaA12 PRO 90 HD3 -0.15 0.03 -0.12 -0.04 3.65 3.37 2jqaA12 TRP 91 H -0.88 0.10 0.11 -0.55 7.97 6.75 2jqaA12 TRP 91 HA 0.01 0.21 0.85 -0.75 4.62 4.93 2jqaA12 TRP 91 HB2 0.01 -0.14 0.09 -0.04 3.23 3.14 2jqaA12 TRP 91 HB3 0.01 0.10 -0.04 -0.04 3.23 3.27 2jqaA12 TRP 91 HD1 0.02 -0.03 -0.22 -0.04 7.22 6.95 2jqaA12 TRP 91 HE1 0.03 -0.00 -0.04 -0.04 10.20 10.15 2jqaA12 TRP 91 HE3 0.01 0.03 -0.08 -0.04 7.59 7.51 2jqaA12 TRP 91 HZ2 0.03 -0.08 -0.17 -0.04 7.44 7.17 2jqaA12 TRP 91 HZ3 0.01 0.06 -0.05 -0.04 7.13 7.11 2jqaA12 TRP 91 HH2 0.01 0.10 -0.39 -0.04 7.19 6.87 2jqaA12 LEU 92 H 0.21 0.49 -0.08 -0.55 8.37 8.44 2jqaA12 LEU 92 HA 0.20 0.11 0.14 -0.75 4.35 4.04 2jqaA12 LEU 92 HB2 0.09 0.10 -0.38 -0.04 1.64 1.40 2jqaA12 LEU 92 HB3 0.07 -0.18 -0.38 -0.04 1.64 1.11 2jqaA12 LEU 92 HG 0.06 -0.01 -0.04 -0.04 1.64 1.62 2jqaA12 LEU 92 HD13 0.08 0.01 -0.15 -0.04 0.93 0.83 2jqaA12 LEU 92 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 2jqaA12 THR 93 H 0.18 0.15 -0.02 -0.55 8.28 8.04 2jqaA12 THR 93 HA 0.04 0.16 0.98 -0.75 4.39 4.82 2jqaA12 THR 93 HB 0.02 0.01 0.20 -0.04 4.32 4.51 2jqaA12 THR 93 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.17 2jqaA12 ILE 94 H 0.01 0.46 0.23 -0.55 8.25 8.40 2jqaA12 ILE 94 HA -0.02 0.14 0.53 -0.75 4.18 4.09 2jqaA12 ILE 94 HB 0.01 0.04 -0.01 -0.04 1.89 1.88 2jqaA12 ILE 94 HG12 0.01 -0.16 0.18 -0.04 1.49 1.47 2jqaA12 ILE 94 HG13 -0.00 0.09 -0.03 -0.04 1.21 1.23 2jqaA12 ILE 94 HG23 0.04 0.01 -0.21 -0.04 0.93 0.73 2jqaA12 ILE 94 HD13 0.01 0.02 -0.12 -0.04 0.88 0.75 2jqaA12 PRO 95 HA -0.04 0.13 0.71 -0.51 4.44 4.74 2jqaA12 PRO 95 HB2 -0.05 0.10 -0.04 -0.04 2.28 2.24 2jqaA12 PRO 95 HB3 -0.08 0.06 -0.01 -0.04 2.02 1.95 2jqaA12 PRO 95 HG2 -0.06 -0.15 -0.26 -0.04 2.03 1.52 2jqaA12 PRO 95 HG3 -0.12 0.09 -0.09 -0.04 2.03 1.86 2jqaA12 PRO 95 HD2 -0.05 -0.01 0.04 -0.04 3.68 3.62 2jqaA12 PRO 95 HD3 -0.11 0.33 0.12 -0.04 3.65 3.95 2jqaA12 ALA 96 H -0.03 0.15 0.06 -0.55 8.40 8.04 2jqaA12 ALA 96 HA -0.01 0.10 0.55 -0.75 4.34 4.23 2jqaA12 ALA 96 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2jqaA12 ARG 97 H -0.01 0.19 0.14 -0.55 8.46 8.22 2jqaA12 ARG 97 HA -0.01 0.06 0.42 -0.75 4.34 4.06 2jqaA12 ARG 97 HB2 -0.01 -0.09 -0.24 -0.04 1.90 1.52 2jqaA12 ARG 97 HB3 -0.01 0.13 0.09 -0.04 1.80 1.96 2jqaA12 ARG 97 HG2 -0.01 -0.01 0.10 -0.04 1.67 1.71 2jqaA12 ARG 97 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 2jqaA12 ARG 97 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 2jqaA12 ARG 97 HD3 -0.01 0.07 -0.00 -0.04 3.22 3.24 2jqaA12 GLY 98 H -0.02 0.48 -0.76 -0.55 8.43 7.58 2jqaA12 GLY 98 HA2 -0.02 0.31 0.29 -0.51 4.01 4.08 2jqaA12 GLY 98 HA3 -0.04 -0.04 0.11 -0.51 4.01 3.53 2jqaA12 THR 99 H -0.01 0.03 -0.61 -0.55 8.28 7.14 2jqaA12 THR 99 HA 0.01 0.04 0.39 -0.75 4.39 4.08 2jqaA12 THR 99 HB 0.01 0.03 -0.03 -0.04 4.32 4.30 2jqaA12 THR 99 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.15 2jqaA12 LEU 100 H 0.02 0.12 0.14 -0.55 8.37 8.11 2jqaA12 LEU 100 HA 0.08 0.03 0.41 -0.75 4.35 4.12 2jqaA12 LEU 100 HB2 0.03 0.01 0.05 -0.04 1.64 1.68 2jqaA12 LEU 100 HB3 0.07 -0.04 0.03 -0.04 1.64 1.66 2jqaA12 LEU 100 HG 0.12 -0.09 -0.43 -0.04 1.64 1.20 2jqaA12 LEU 100 HD13 0.31 0.03 -0.30 -0.04 0.93 0.93 2jqaA12 LEU 100 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 2jqaA12 THR 101 H 0.18 0.14 0.27 -0.55 8.28 8.32 2jqaA12 THR 101 HA 0.10 0.04 0.82 -0.75 4.39 4.59 2jqaA12 THR 101 HB 0.11 -0.21 0.29 -0.04 4.32 4.47 2jqaA12 THR 101 HG23 0.08 0.03 -0.08 -0.04 1.22 1.21 2jqaA12 LEU 102 H 0.11 0.49 0.27 -0.55 8.37 8.70 2jqaA12 LEU 102 HA 0.10 0.11 0.90 -0.75 4.35 4.70 2jqaA12 LEU 102 HB2 0.10 -0.17 0.17 -0.04 1.64 1.69 2jqaA12 LEU 102 HB3 0.11 0.10 0.16 -0.04 1.64 1.97 2jqaA12 LEU 102 HG 0.06 0.04 -0.11 -0.04 1.64 1.59 2jqaA12 LEU 102 HD13 0.12 -0.02 -0.24 -0.04 0.93 0.75 2jqaA12 LEU 102 HD23 0.03 0.00 -0.13 -0.04 0.89 0.75 2jqaA12 GLN 103 H 0.07 0.17 0.25 -0.55 8.47 8.41 2jqaA12 GLN 103 HA 0.03 0.10 0.86 -0.75 4.36 4.59 2jqaA12 GLN 103 HB2 0.03 0.08 -0.00 -0.04 2.15 2.21 2jqaA12 GLN 103 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.95 2jqaA12 GLN 103 HG2 0.07 -0.04 -0.38 -0.04 2.40 2.01 2jqaA12 GLN 103 HG3 0.05 0.07 -0.03 -0.04 2.39 2.44 2jqaA12 GLN 103 HE21 0.11 0.35 -0.33 -0.04 6.97 7.06 2jqaA12 GLN 103 HE22 0.09 -0.07 -0.05 -0.04 7.69 7.62 2jqaA12 ARG 104 H -0.17 0.18 0.07 -0.55 8.46 7.98 2jqaA12 ARG 104 HA -0.82 0.06 0.06 -0.75 4.34 2.87 2jqaA12 ARG 104 HB2 -0.30 -0.01 0.04 -0.04 1.90 1.59 2jqaA12 ARG 104 HB3 -0.26 0.04 0.08 -0.04 1.80 1.61 2jqaA12 ARG 104 HG2 -0.64 -0.05 -0.00 -0.04 1.67 0.93 2jqaA12 ARG 104 HG3 -0.16 0.02 -0.02 -0.04 1.67 1.47 2jqaA12 ARG 104 HD2 -0.23 0.01 -0.35 -0.04 3.22 2.61 2jqaA12 ARG 104 HD3 -0.12 -0.06 -0.05 -0.04 3.22 2.95 2jqaA12 ASP 105 H -0.14 0.18 -0.31 -0.55 8.40 7.58 2jqaA12 ASP 105 HA -0.09 0.08 0.04 -0.75 4.63 3.91 2jqaA12 ASP 105 HB2 -0.05 -0.02 0.07 -0.04 2.71 2.66 2jqaA12 ASP 105 HB3 -0.08 0.05 0.12 -0.04 2.70 2.75 2jqaA12 GLY 106 H -0.03 0.12 -0.19 -0.55 8.43 7.79 2jqaA12 GLY 106 HA2 0.01 -0.02 0.16 -0.51 4.01 3.66 2jqaA12 GLY 106 HA3 0.04 0.28 0.52 -0.51 4.01 4.35 2jqaA12 ASP 107 H 0.01 0.69 -0.04 -0.55 8.40 8.51 2jqaA12 ASP 107 HA -0.16 0.05 0.73 -0.75 4.63 4.50 2jqaA12 ASP 107 HB2 0.06 0.04 0.10 -0.04 2.71 2.88 2jqaA12 ASP 107 HB3 -0.04 -0.01 0.08 -0.04 2.70 2.69 2jqaA12 HIS 108 H 0.01 0.74 0.38 -0.55 8.41 9.00 2jqaA12 HIS 108 HA -0.02 0.04 0.57 -0.75 4.63 4.47 2jqaA12 HIS 108 HB2 0.07 0.16 0.10 -0.04 3.26 3.54 2jqaA12 HIS 108 HB3 0.02 0.06 -0.85 -0.04 3.20 2.39 2jqaA12 HIS 108 HD2 0.09 0.03 -0.11 -0.04 6.97 6.93 2jqaA12 HIS 108 HE1 -0.01 -0.05 -0.05 -0.04 7.75 7.60 2jqaA12 VAL 109 H -0.12 0.54 0.29 -0.55 8.24 8.41 2jqaA12 VAL 109 HA -0.36 0.15 0.94 -0.75 4.13 4.11 2jqaA12 VAL 109 HB -0.13 -0.02 0.03 -0.04 2.12 1.96 2jqaA12 VAL 109 HG13 -0.10 0.01 -0.08 -0.04 0.97 0.76 2jqaA12 VAL 109 HG23 -0.06 0.02 0.02 -0.04 0.95 0.89 2jqaA12 MET 110 H -0.33 0.72 0.40 -0.55 8.47 8.71 2jqaA12 MET 110 HA -0.03 0.11 1.02 -0.75 4.52 4.86 2jqaA12 MET 110 HB2 -0.12 0.08 0.20 -0.04 2.15 2.26 2jqaA12 MET 110 HB3 -0.03 -0.04 0.03 -0.04 2.03 1.94 2jqaA12 MET 110 HG2 0.08 0.09 0.01 -0.04 2.63 2.76 2jqaA12 MET 110 HG3 0.29 -0.02 0.00 -0.04 2.56 2.79 2jqaA12 MET 110 HE3 0.09 -0.00 -0.08 -0.04 2.10 2.06 2jqaA12 LEU 111 H 0.01 0.82 0.30 -0.55 8.37 8.95 2jqaA12 LEU 111 HA -0.02 0.16 0.72 -0.75 4.35 4.45 2jqaA12 LEU 111 HB2 -0.00 -0.01 -0.16 -0.04 1.64 1.43 2jqaA12 LEU 111 HB3 0.01 -0.10 0.04 -0.04 1.64 1.55 2jqaA12 LEU 111 HG -0.01 0.01 -0.19 -0.04 1.64 1.41 2jqaA12 LEU 111 HD13 -0.00 -0.00 -0.22 -0.04 0.93 0.66 2jqaA12 LEU 111 HD23 -0.00 0.03 -0.42 -0.04 0.89 0.46 2jqaA12 MET 112 H -0.02 0.61 0.15 -0.55 8.47 8.66 2jqaA12 MET 112 HA -0.00 -0.03 0.71 -0.75 4.52 4.44 2jqaA12 MET 112 HB2 -0.01 -0.05 0.06 -0.04 2.15 2.11 2jqaA12 MET 112 HB3 -0.01 0.10 0.21 -0.04 2.03 2.29 2jqaA12 MET 112 HG2 -0.00 0.01 -0.03 -0.04 2.63 2.57 2jqaA12 MET 112 HG3 -0.00 -0.03 0.02 -0.04 2.56 2.50 2jqaA12 MET 112 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.94 2jqaA12 GLY 113 H 0.00 0.24 0.36 -0.55 8.43 8.49 2jqaA12 GLY 113 HA2 -0.00 0.07 0.49 -0.51 4.01 4.06 2jqaA12 GLY 113 HA3 -0.00 0.01 0.69 -0.51 4.01 4.19 2jqaA12 LEU 114 H 0.00 0.58 0.27 -0.55 8.37 8.67 2jqaA12 LEU 114 HA -0.00 0.22 0.63 -0.75 4.35 4.44 2jqaA12 LEU 114 HB2 0.00 -0.01 -0.11 -0.04 1.64 1.47 2jqaA12 LEU 114 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.56 2jqaA12 LEU 114 HG 0.00 -0.10 0.05 -0.04 1.64 1.56 2jqaA12 LEU 114 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 2jqaA12 LEU 114 HD23 0.00 0.03 -0.27 -0.04 0.89 0.62 2jqaA12 LYS 115 H 0.00 0.15 0.01 -0.55 8.42 8.03 2jqaA12 LYS 115 HA 0.00 0.07 0.54 -0.75 4.32 4.18 2jqaA12 LYS 115 HB2 -0.00 -0.04 -0.03 -0.04 1.87 1.77 2jqaA12 LYS 115 HB3 -0.00 0.09 -0.10 -0.04 1.79 1.74 2jqaA12 LYS 115 HG2 -0.00 0.09 -0.28 -0.04 1.46 1.22 2jqaA12 LYS 115 HG3 -0.00 -0.17 0.09 -0.04 1.46 1.34 2jqaA12 LYS 115 HD2 -0.00 -0.07 -0.07 -0.04 1.69 1.51 2jqaA12 LYS 115 HD3 -0.00 -0.00 -0.17 -0.04 1.68 1.46 2jqaA12 LYS 115 HE2 -0.00 0.08 -0.60 -0.04 2.99 2.42 2jqaA12 LYS 115 HE3 -0.00 -0.11 -0.01 -0.04 2.99 2.82 2jqaA12 ARG 116 H -0.00 0.16 0.15 -0.55 8.46 8.21 2jqaA12 ARG 116 HA 0.00 0.15 0.79 -0.75 4.34 4.53 2jqaA12 ARG 116 HB2 -0.00 0.04 0.11 -0.04 1.90 2.01 2jqaA12 ARG 116 HB3 -0.00 -0.03 0.12 -0.04 1.80 1.85 2jqaA12 ARG 116 HG2 -0.00 -0.02 0.07 -0.04 1.67 1.68 2jqaA12 ARG 116 HG3 -0.00 -0.04 0.18 -0.04 1.67 1.76 2jqaA12 ARG 116 HD2 -0.00 -0.09 -0.02 -0.04 3.22 3.07 2jqaA12 ARG 116 HD3 -0.00 0.23 -0.24 -0.04 3.22 3.18 2jqaA12 PRO 117 HA 0.00 0.12 0.30 -0.51 4.44 4.35 2jqaA12 PRO 117 HB2 0.00 -0.04 -0.02 -0.04 2.28 2.19 2jqaA12 PRO 117 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 2jqaA12 PRO 117 HG2 0.00 -0.02 0.05 -0.04 2.03 2.02 2jqaA12 PRO 117 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 2jqaA12 PRO 117 HD2 0.00 0.04 0.26 -0.04 3.68 3.95 2jqaA12 PRO 117 HD3 0.00 0.28 0.25 -0.04 3.65 4.14 2jqaA12 LEU 118 H 0.01 0.36 0.11 -0.55 8.37 8.31 2jqaA12 LEU 118 HA 0.00 0.11 0.77 -0.75 4.35 4.48 2jqaA12 LEU 118 HB2 0.01 -0.04 0.08 -0.04 1.64 1.65 2jqaA12 LEU 118 HB3 0.00 0.00 -0.08 -0.04 1.64 1.52 2jqaA12 LEU 118 HG 0.00 0.11 -0.34 -0.04 1.64 1.38 2jqaA12 LEU 118 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.72 2jqaA12 LEU 118 HD23 -0.00 0.03 -0.10 -0.04 0.89 0.78 2jqaA12 LYS 119 H 0.00 0.19 0.06 -0.55 8.42 8.12 2jqaA12 LYS 119 HA 0.01 0.10 0.49 -0.75 4.32 4.16 2jqaA12 LYS 119 HB2 0.01 0.07 0.04 -0.04 1.87 1.94 2jqaA12 LYS 119 HB3 0.00 0.02 0.08 -0.04 1.79 1.86 2jqaA12 LYS 119 HG2 0.01 -0.08 -0.17 -0.04 1.46 1.17 2jqaA12 LYS 119 HG3 0.01 -0.05 0.06 -0.04 1.46 1.43 2jqaA12 LYS 119 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 2jqaA12 LYS 119 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 2jqaA12 LYS 119 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2jqaA12 LYS 119 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 2jqaA12 VAL 120 H 0.01 0.16 0.13 -0.55 8.24 7.99 2jqaA12 VAL 120 HA 0.02 -0.02 0.29 -0.75 4.13 3.67 2jqaA12 VAL 120 HB 0.01 0.01 0.13 -0.04 2.12 2.24 2jqaA12 VAL 120 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 2jqaA12 VAL 120 HG23 0.02 0.01 -0.00 -0.04 0.95 0.93 2jqaA12 GLY 121 H 0.01 0.04 -0.22 -0.55 8.43 7.71 2jqaA12 GLY 121 HA2 0.01 0.44 0.72 -0.51 4.01 4.68 2jqaA12 GLY 121 HA3 0.01 -0.05 0.30 -0.51 4.01 3.75 2jqaA12 GLU 122 H 0.00 0.56 0.15 -0.55 8.60 8.76 2jqaA12 GLU 122 HA -0.00 0.04 0.53 -0.75 4.29 4.11 2jqaA12 GLU 122 HB2 0.00 -0.12 0.15 -0.04 2.09 2.08 2jqaA12 GLU 122 HB3 0.00 -0.00 0.08 -0.04 1.99 2.02 2jqaA12 GLU 122 HG2 -0.00 0.26 -0.02 -0.04 2.34 2.53 2jqaA12 GLU 122 HG3 -0.00 -0.04 0.13 -0.04 2.34 2.39 2jqaA12 THR 123 H -0.00 0.08 0.23 -0.55 8.28 8.03 2jqaA12 THR 123 HA -0.01 0.29 0.89 -0.75 4.39 4.80 2jqaA12 THR 123 HB -0.00 -0.06 0.17 -0.04 4.32 4.38 2jqaA12 THR 123 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 2jqaA12 VAL 124 H -0.02 0.87 0.27 -0.55 8.24 8.82 2jqaA12 VAL 124 HA -0.01 0.10 0.67 -0.75 4.13 4.14 2jqaA12 VAL 124 HB -0.03 -0.01 -0.28 -0.04 2.12 1.76 2jqaA12 VAL 124 HG13 -0.01 0.02 -0.17 -0.04 0.97 0.76 2jqaA12 VAL 124 HG23 -0.02 0.02 -0.38 -0.04 0.95 0.53 2jqaA12 ASN 125 H -0.01 0.14 0.09 -0.55 8.53 8.21 2jqaA12 ASN 125 HA -0.01 0.16 0.73 -0.75 4.76 4.88 2jqaA12 ASN 125 HB2 -0.01 -0.04 0.11 -0.04 2.88 2.90 2jqaA12 ASN 125 HB3 -0.01 0.03 0.02 -0.04 2.79 2.79 2jqaA12 ASN 125 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.94 2jqaA12 ASN 125 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.67 2jqaA12 ILE 126 H -0.01 0.49 0.30 -0.55 8.25 8.47 2jqaA12 ILE 126 HA -0.02 0.18 0.87 -0.75 4.18 4.45 2jqaA12 ILE 126 HB -0.02 0.14 -0.10 -0.04 1.89 1.88 2jqaA12 ILE 126 HG12 -0.03 -0.05 -0.49 -0.04 1.49 0.87 2jqaA12 ILE 126 HG13 -0.04 0.01 -0.24 -0.04 1.21 0.91 2jqaA12 ILE 126 HG23 -0.02 -0.04 -0.28 -0.04 0.93 0.55 2jqaA12 ILE 126 HD13 -0.03 0.01 -0.26 -0.04 0.88 0.56 2jqaA12 THR 127 H -0.01 0.73 0.28 -0.55 8.28 8.72 2jqaA12 THR 127 HA -0.01 0.23 0.90 -0.75 4.39 4.75 2jqaA12 THR 127 HB -0.01 -0.05 0.04 -0.04 4.32 4.25 2jqaA12 THR 127 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.04 2jqaA12 LEU 128 H -0.00 0.67 0.31 -0.55 8.37 8.81 2jqaA12 LEU 128 HA -0.00 0.22 0.98 -0.75 4.35 4.79 2jqaA12 LEU 128 HB2 0.01 0.03 0.11 -0.04 1.64 1.74 2jqaA12 LEU 128 HB3 0.00 -0.02 -0.05 -0.04 1.64 1.53 2jqaA12 LEU 128 HG 0.00 0.14 0.01 -0.04 1.64 1.75 2jqaA12 LEU 128 HD13 0.01 -0.04 -0.26 -0.04 0.93 0.59 2jqaA12 LEU 128 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 2jqaA12 LYS 129 H 0.01 0.35 0.10 -0.55 8.42 8.33 2jqaA12 LYS 129 HA 0.00 -0.13 0.66 -0.75 4.32 4.10 2jqaA12 LYS 129 HB2 0.00 0.11 -0.21 -0.04 1.87 1.73 2jqaA12 LYS 129 HB3 0.00 0.03 -0.11 -0.04 1.79 1.67 2jqaA12 LYS 129 HG2 0.01 0.04 -0.27 -0.04 1.46 1.20 2jqaA12 LYS 129 HG3 0.00 -0.09 -0.10 -0.04 1.46 1.23 2jqaA12 LYS 129 HD2 0.00 0.05 -0.12 -0.04 1.69 1.58 2jqaA12 LYS 129 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.53 2jqaA12 LYS 129 HE2 -0.00 0.02 -0.11 -0.04 2.99 2.85 2jqaA12 LYS 129 HE3 -0.00 -0.03 -0.14 -0.04 2.99 2.77 2jqaA12 ALA 130 H 0.01 0.04 0.13 -0.55 8.40 8.03 2jqaA12 ALA 130 HA 0.02 0.07 0.71 -0.75 4.34 4.39 2jqaA12 ALA 130 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2jqaA12 THR 131 H 0.02 0.17 0.10 -0.55 8.28 8.03 2jqaA12 THR 131 HA 0.02 0.11 0.29 -0.75 4.39 4.06 2jqaA12 THR 131 HB 0.02 0.08 -0.07 -0.04 4.32 4.31 2jqaA12 THR 131 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 2jqaA12 ASP 132 H 0.01 -0.02 -0.56 -0.55 8.40 7.29 2jqaA12 ASP 132 HA 0.01 0.19 0.55 -0.75 4.63 4.62 2jqaA12 ASP 132 HB2 0.01 0.07 -0.23 -0.04 2.71 2.52 2jqaA12 ASP 132 HB3 0.01 -0.05 0.00 -0.04 2.70 2.62 2jqaA12 GLY 133 H 0.01 0.40 -0.21 -0.55 8.43 8.08 2jqaA12 GLY 133 HA2 0.01 0.23 0.68 -0.51 4.01 4.41 2jqaA12 GLY 133 HA3 0.01 -0.16 0.41 -0.51 4.01 3.75 2jqaA12 ARG 134 H 0.00 0.03 0.16 -0.55 8.46 8.10 2jqaA12 ARG 134 HA 0.00 0.14 0.64 -0.75 4.34 4.37 2jqaA12 ARG 134 HB2 0.00 0.02 0.15 -0.04 1.90 2.03 2jqaA12 ARG 134 HB3 0.00 0.14 -0.32 -0.04 1.80 1.58 2jqaA12 ARG 134 HG2 0.00 -0.13 -0.07 -0.04 1.67 1.43 2jqaA12 ARG 134 HG3 0.00 0.10 -0.03 -0.04 1.67 1.70 2jqaA12 ARG 134 HD2 0.00 0.02 -0.09 -0.04 3.22 3.11 2jqaA12 ARG 134 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 2jqaA12 THR 135 H 0.00 -0.11 0.17 -0.55 8.28 7.80 2jqaA12 THR 135 HA 0.00 0.11 0.58 -0.75 4.39 4.32 2jqaA12 THR 135 HB -0.00 0.23 0.09 -0.04 4.32 4.59 2jqaA12 THR 135 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.16 2jqaA12 LEU 136 H -0.00 0.69 0.23 -0.55 8.37 8.74 2jqaA12 LEU 136 HA -0.00 0.06 0.58 -0.75 4.35 4.24 2jqaA12 LEU 136 HB2 0.00 -0.07 -0.46 -0.04 1.64 1.07 2jqaA12 LEU 136 HB3 0.00 -0.08 -0.08 -0.04 1.64 1.44 2jqaA12 LEU 136 HG 0.00 0.09 0.06 -0.04 1.64 1.75 2jqaA12 LEU 136 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 2jqaA12 LEU 136 HD23 -0.00 -0.03 -0.12 -0.04 0.89 0.70 2jqaA12 ASN 137 H -0.00 0.18 0.12 -0.55 8.53 8.28 2jqaA12 ASN 137 HA -0.01 0.18 0.69 -0.75 4.76 4.87 2jqaA12 ASN 137 HB2 -0.00 0.03 0.04 -0.04 2.88 2.90 2jqaA12 ASN 137 HB3 -0.00 -0.00 0.09 -0.04 2.79 2.84 2jqaA12 ASN 137 HD21 -0.00 0.01 0.04 -0.04 7.03 7.04 2jqaA12 ASN 137 HD22 -0.00 0.00 0.06 -0.04 7.74 7.76 2jqaA12 VAL 138 H -0.01 0.80 0.48 -0.55 8.24 8.96 2jqaA12 VAL 138 HA -0.00 0.08 0.82 -0.75 4.13 4.27 2jqaA12 VAL 138 HB -0.01 -0.02 -0.03 -0.04 2.12 2.03 2jqaA12 VAL 138 HG13 -0.01 0.04 -0.07 -0.04 0.97 0.90 2jqaA12 VAL 138 HG23 -0.00 0.00 -0.27 -0.04 0.95 0.64 2jqaA12 ALA 139 H -0.01 0.09 0.16 -0.55 8.40 8.10 2jqaA12 ALA 139 HA -0.01 0.08 0.62 -0.75 4.34 4.28 2jqaA12 ALA 139 HB3 -0.01 0.00 0.10 -0.04 1.41 1.47 2jqaA12 ALA 140 H -0.02 0.39 0.42 -0.55 8.40 8.64 2jqaA12 ALA 140 HA -0.03 0.33 0.89 -0.75 4.34 4.78 2jqaA12 ALA 140 HB3 -0.04 0.02 -0.07 -0.04 1.41 1.29 2jqaA12 THR 141 H -0.05 0.69 0.35 -0.55 8.28 8.72 2jqaA12 THR 141 HA -0.02 0.20 1.07 -0.75 4.39 4.88 2jqaA12 THR 141 HB -0.03 -0.05 -0.12 -0.04 4.32 4.09 2jqaA12 THR 141 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 2jqaA12 VAL 142 H -0.01 0.72 0.19 -0.55 8.24 8.58 2jqaA12 VAL 142 HA -0.02 0.09 0.86 -0.75 4.13 4.30 2jqaA12 VAL 142 HB 0.01 -0.13 -0.31 -0.04 2.12 1.65 2jqaA12 VAL 142 HG13 0.03 -0.03 -0.25 -0.04 0.97 0.68 2jqaA12 VAL 142 HG23 -0.00 0.02 -0.20 -0.04 0.95 0.73 2jqaA12 LYS 143 H 0.05 0.41 0.18 -0.55 8.42 8.51 2jqaA12 LYS 143 HA 0.03 0.18 0.59 -0.75 4.32 4.36 2jqaA12 LYS 143 HB2 0.01 0.09 -0.25 -0.04 1.87 1.69 2jqaA12 LYS 143 HB3 0.06 -0.05 0.10 -0.04 1.79 1.86 2jqaA12 LYS 143 HG2 0.04 -0.04 0.08 -0.04 1.46 1.50 2jqaA12 LYS 143 HG3 0.02 0.01 0.11 -0.04 1.46 1.57 2jqaA12 LYS 143 HD2 0.01 0.03 -0.01 -0.04 1.69 1.69 2jqaA12 LYS 143 HD3 0.04 -0.05 0.00 -0.04 1.68 1.63 2jqaA12 LYS 143 HE2 0.03 -0.02 0.01 -0.04 2.99 2.96 2jqaA12 LYS 143 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 2jqaA12 LYS 144 H 0.04 0.41 0.24 -0.55 8.42 8.56 2jqaA12 LYS 144 HA 0.03 -0.06 0.38 -0.75 4.32 3.92 2jqaA12 LYS 144 HB2 0.04 0.21 0.37 -0.04 1.87 2.45 2jqaA12 LYS 144 HB3 0.02 -0.10 0.26 -0.04 1.79 1.93 2jqaA12 LYS 144 HG2 0.03 -0.07 -0.36 -0.04 1.46 1.03 2jqaA12 LYS 144 HG3 0.03 0.05 -0.05 -0.04 1.46 1.44 2jqaA12 LYS 144 HD2 0.02 -0.06 0.04 -0.04 1.69 1.65 2jqaA12 LYS 144 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.63 2jqaA12 LYS 144 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 2jqaA12 LYS 144 HE3 0.01 -0.00 0.06 -0.04 2.99 3.02 2jqaA12 ASN 145 H 0.03 0.16 0.20 -0.55 8.53 8.36 2jqaA12 ASN 145 HA 0.05 0.05 0.79 -0.75 4.76 4.90 2jqaA12 ASN 145 HB2 0.01 -0.10 -0.01 -0.04 2.88 2.74 2jqaA12 ASN 145 HB3 0.02 0.04 0.00 -0.04 2.79 2.81 2jqaA12 ASN 145 HD21 0.00 0.09 -0.56 -0.04 7.03 6.52 2jqaA12 ASN 145 HD22 -0.00 0.06 -0.02 -0.04 7.74 7.74 2jqaA12 ILE 146 H 0.01 0.09 0.13 -0.55 8.25 7.93 2jqaA12 ILE 146 HA -0.07 0.18 0.56 -0.75 4.18 4.10 2jqaA12 ILE 146 HB -0.28 -0.04 0.10 -0.04 1.89 1.63 2jqaA12 ILE 146 HG12 -0.13 0.20 -0.28 -0.04 1.49 1.24 2jqaA12 ILE 146 HG13 -0.14 -0.04 -0.47 -0.04 1.21 0.51 2jqaA12 ILE 146 HG23 -0.19 0.00 0.08 -0.04 0.93 0.78 2jqaA12 ILE 146 HD13 -0.73 -0.00 -0.09 -0.04 0.88 0.01 2jqaA12 GLU 147 H -0.02 0.18 0.02 -0.55 8.60 8.23 2jqaA12 GLU 147 HA -0.03 0.08 0.28 -0.75 4.29 3.87 2jqaA12 GLU 147 HB2 -0.02 0.19 0.19 -0.04 2.09 2.41 2jqaA12 GLU 147 HB3 0.01 -0.10 0.03 -0.04 1.99 1.88 2jqaA12 GLU 147 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 2jqaA12 GLU 147 HG3 0.00 -0.01 -0.15 -0.04 2.34 2.15 2jqaA12 GLY 148 H 0.01 0.02 0.15 -0.55 8.43 8.07 2jqaA12 GLY 148 HA2 0.00 0.17 0.66 -0.51 4.01 4.33 2jqaA12 GLY 148 HA3 0.01 0.04 0.39 -0.51 4.01 3.94 2jqaA12 ARG 149 H 0.00 0.09 0.07 -0.55 8.46 8.08 2jqaA12 ARG 149 HA -0.00 0.23 0.58 -0.75 4.34 4.39 2jqaA12 ARG 149 HB2 -0.00 0.03 0.02 -0.04 1.90 1.92 2jqaA12 ARG 149 HB3 -0.00 0.07 -0.17 -0.04 1.80 1.65 2jqaA12 ARG 149 HG2 0.00 -0.04 0.07 -0.04 1.67 1.66 2jqaA12 ARG 149 HG3 0.00 0.00 0.05 -0.04 1.67 1.68 2jqaA12 ARG 149 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 2jqaA12 ARG 149 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.19