============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 25 0.840 -7.847 4.436 3.992 -99.200 -91.000 HIS 60 0.900 -1.911 10.049 -7.342 -99.200 -91.000 PHE 61 1.000 -0.122 3.495 -3.796 -99.200 -91.000 PHE 78 1.000 -4.323 10.262 3.797 -99.200 -91.000 PHE 79 1.000 -4.597 18.889 0.465 -99.200 -91.000 HIS 82 0.900 6.842 11.865 -0.089 -99.200 -91.000 TYR 83 0.840 2.792 8.029 4.689 -99.200 -91.000 PHE 90 1.000 5.487 -7.858 3.961 -99.200 -91.000 TRP 100 1.040 -14.104 -3.116 0.220 -99.200 -91.000 TRP6 100 1.020 -14.787 -3.083 2.478 -99.200 -91.000 PHE 111 1.000 -3.357 -2.503 -3.283 -99.200 -91.000 PHE 113 1.000 1.404 1.479 1.548 -99.200 -91.000 TRP 122 1.040 7.212 5.633 19.382 -99.200 -91.000 TRP6 122 1.020 7.617 7.955 19.280 -99.200 -91.000 HIS 127 0.900 -1.001 3.564 6.147 -99.200 -91.000 PHE 129 1.000 -4.797 2.425 0.179 -99.200 -91.000 PHE 144 1.000 7.707 0.158 -10.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkqA12 GLY 1 HA2 0.02 -0.04 0.14 -0.51 4.01 3.61 2dkqA12 GLY 1 HA3 0.01 -0.11 0.23 -0.51 4.01 3.63 2dkqA12 SER 2 H 0.01 0.09 0.09 -0.55 8.46 8.11 2dkqA12 SER 2 HA 0.01 -0.00 0.34 -0.75 4.49 4.08 2dkqA12 SER 2 HB2 0.02 0.15 -0.23 -0.04 3.95 3.85 2dkqA12 SER 2 HB3 0.01 -0.04 0.22 -0.04 3.93 4.08 2dkqA12 SER 3 H 0.01 -0.03 -0.32 -0.55 8.46 7.58 2dkqA12 SER 3 HA 0.01 0.22 0.85 -0.75 4.49 4.81 2dkqA12 SER 3 HB2 0.01 -0.13 0.08 -0.04 3.95 3.86 2dkqA12 SER 3 HB3 0.02 0.18 -0.09 -0.04 3.93 4.00 2dkqA12 GLY 4 H 0.01 0.10 0.01 -0.55 8.43 8.00 2dkqA12 GLY 4 HA2 0.00 0.01 0.31 -0.51 4.01 3.83 2dkqA12 GLY 4 HA3 0.00 0.16 0.62 -0.51 4.01 4.28 2dkqA12 SER 5 H 0.00 0.13 0.16 -0.55 8.46 8.21 2dkqA12 SER 5 HA -0.00 0.21 0.93 -0.75 4.49 4.87 2dkqA12 SER 5 HB2 0.00 -0.04 0.13 -0.04 3.95 4.00 2dkqA12 SER 5 HB3 -0.00 0.06 -0.03 -0.04 3.93 3.92 2dkqA12 SER 6 H -0.00 0.27 0.13 -0.55 8.46 8.32 2dkqA12 SER 6 HA 0.00 0.04 0.67 -0.75 4.49 4.45 2dkqA12 SER 6 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2dkqA12 SER 6 HB3 0.00 0.07 -0.23 -0.04 3.93 3.73 2dkqA12 GLY 7 H 0.00 0.09 0.07 -0.55 8.43 8.04 2dkqA12 GLY 7 HA2 -0.00 -0.00 0.39 -0.51 4.01 3.89 2dkqA12 GLY 7 HA3 -0.00 0.14 0.54 -0.51 4.01 4.17 2dkqA12 MET 8 H -0.00 0.24 0.20 -0.55 8.47 8.37 2dkqA12 MET 8 HA -0.00 0.08 0.39 -0.75 4.52 4.23 2dkqA12 MET 8 HB2 0.00 -0.03 0.13 -0.04 2.15 2.21 2dkqA12 MET 8 HB3 0.00 0.20 -0.18 -0.04 2.03 2.00 2dkqA12 MET 8 HG2 0.00 0.02 -0.37 -0.04 2.63 2.24 2dkqA12 MET 8 HG3 0.01 0.06 -0.12 -0.04 2.56 2.46 2dkqA12 MET 8 HE3 0.00 0.00 -0.07 -0.04 2.10 1.99 2dkqA12 SER 9 H -0.00 0.15 0.12 -0.55 8.46 8.18 2dkqA12 SER 9 HA -0.00 0.16 0.80 -0.75 4.49 4.70 2dkqA12 SER 9 HB2 -0.01 0.02 0.07 -0.04 3.95 4.00 2dkqA12 SER 9 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.98 2dkqA12 THR 10 H 0.00 0.11 0.17 -0.55 8.28 8.01 2dkqA12 THR 10 HA 0.01 0.14 0.49 -0.75 4.39 4.27 2dkqA12 THR 10 HB 0.00 0.10 0.14 -0.04 4.32 4.52 2dkqA12 THR 10 HG23 0.00 0.01 0.13 -0.04 1.22 1.32 2dkqA12 ALA 11 H 0.01 0.21 0.18 -0.55 8.40 8.26 2dkqA12 ALA 11 HA 0.05 0.09 0.31 -0.75 4.34 4.04 2dkqA12 ALA 11 HB3 0.02 0.06 0.06 -0.04 1.41 1.51 2dkqA12 ALA 12 H 0.02 -0.01 -0.42 -0.55 8.40 7.44 2dkqA12 ALA 12 HA 0.02 0.10 0.31 -0.75 4.34 4.01 2dkqA12 ALA 12 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 2dkqA12 ASP 13 H 0.01 0.21 -0.27 -0.55 8.40 7.80 2dkqA12 ASP 13 HA -0.00 0.08 0.48 -0.75 4.63 4.44 2dkqA12 ASP 13 HB2 -0.01 -0.04 0.08 -0.04 2.71 2.70 2dkqA12 ASP 13 HB3 -0.01 0.00 0.11 -0.04 2.70 2.77 2dkqA12 LEU 14 H 0.02 0.18 -0.05 -0.55 8.37 7.96 2dkqA12 LEU 14 HA -0.09 -0.04 0.27 -0.75 4.35 3.74 2dkqA12 LEU 14 HB2 0.11 0.03 0.07 -0.04 1.64 1.81 2dkqA12 LEU 14 HB3 0.33 0.07 -0.06 -0.04 1.64 1.94 2dkqA12 LEU 14 HG 0.07 0.02 -0.09 -0.04 1.64 1.60 2dkqA12 LEU 14 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 2dkqA12 LEU 14 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 2dkqA12 LEU 15 H 0.09 0.50 -0.57 -0.55 8.37 7.84 2dkqA12 LEU 15 HA 0.20 0.02 0.37 -0.75 4.35 4.18 2dkqA12 LEU 15 HB2 0.05 0.17 0.13 -0.04 1.64 1.95 2dkqA12 LEU 15 HB3 0.06 -0.05 0.00 -0.04 1.64 1.60 2dkqA12 LEU 15 HG 0.06 0.01 -0.03 -0.04 1.64 1.63 2dkqA12 LEU 15 HD13 0.02 -0.04 -0.06 -0.04 0.93 0.81 2dkqA12 LEU 15 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 2dkqA12 ARG 16 H 0.04 0.27 0.11 -0.55 8.46 8.33 2dkqA12 ARG 16 HA 0.03 -0.04 0.41 -0.75 4.34 3.98 2dkqA12 ARG 16 HB2 0.01 -0.09 0.12 -0.04 1.90 1.89 2dkqA12 ARG 16 HB3 0.01 -0.01 0.21 -0.04 1.80 1.97 2dkqA12 ARG 16 HG2 -0.00 0.10 0.20 -0.04 1.67 1.93 2dkqA12 ARG 16 HG3 -0.02 0.04 -0.32 -0.04 1.67 1.34 2dkqA12 ARG 16 HD2 -0.01 -0.06 -0.05 -0.04 3.22 3.06 2dkqA12 ARG 16 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 2dkqA12 GLN 17 H -0.02 0.45 -0.49 -0.55 8.47 7.88 2dkqA12 GLN 17 HA -0.08 -0.07 0.38 -0.75 4.36 3.84 2dkqA12 GLN 17 HB2 -0.13 -0.11 -0.09 -0.04 2.15 1.78 2dkqA12 GLN 17 HB3 -0.32 0.22 0.01 -0.04 2.02 1.89 2dkqA12 GLN 17 HG2 -0.33 0.01 -0.07 -0.04 2.40 1.97 2dkqA12 GLN 17 HG3 -0.15 -0.04 0.05 -0.04 2.39 2.21 2dkqA12 GLN 17 HE21 -0.12 0.00 -0.02 -0.04 6.97 6.79 2dkqA12 GLN 17 HE22 -0.13 -0.04 -0.03 -0.04 7.69 7.45 2dkqA12 GLY 18 H -0.13 0.09 0.15 -0.55 8.43 7.99 2dkqA12 GLY 18 HA2 -0.01 0.16 0.67 -0.51 4.01 4.32 2dkqA12 GLY 18 HA3 0.01 0.04 0.33 -0.51 4.01 3.88 2dkqA12 ALA 19 H 0.05 0.26 0.17 -0.55 8.40 8.33 2dkqA12 ALA 19 HA -0.03 0.16 1.00 -0.75 4.34 4.72 2dkqA12 ALA 19 HB3 -0.04 0.01 0.01 -0.04 1.41 1.34 2dkqA12 ALA 20 H 0.02 0.24 0.13 -0.55 8.40 8.25 2dkqA12 ALA 20 HA 0.06 0.27 1.05 -0.75 4.34 4.97 2dkqA12 ALA 20 HB3 0.13 -0.01 0.04 -0.04 1.41 1.53 2dkqA12 CYS 21 H 0.03 0.48 0.29 -0.55 8.50 8.75 2dkqA12 CYS 21 HA 0.09 0.10 0.59 -0.75 4.58 4.60 2dkqA12 CYS 21 HB2 0.02 0.03 -0.34 -0.04 2.97 2.63 2dkqA12 CYS 21 HB3 0.02 0.05 -0.10 -0.04 2.97 2.91 2dkqA12 SER 22 H 0.08 0.13 0.17 -0.55 8.46 8.29 2dkqA12 SER 22 HA 0.12 0.13 0.82 -0.75 4.49 4.81 2dkqA12 SER 22 HB2 0.08 -0.03 0.15 -0.04 3.95 4.11 2dkqA12 SER 22 HB3 0.10 0.08 -0.01 -0.04 3.93 4.06 2dkqA12 VAL 23 H 0.16 0.54 0.37 -0.55 8.24 8.76 2dkqA12 VAL 23 HA 0.16 0.08 0.98 -0.75 4.13 4.59 2dkqA12 VAL 23 HB 0.30 -0.02 0.16 -0.04 2.12 2.52 2dkqA12 VAL 23 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.74 2dkqA12 VAL 23 HG23 0.25 0.04 -0.12 -0.04 0.95 1.07 2dkqA12 LEU 24 H 0.31 0.43 0.26 -0.55 8.37 8.83 2dkqA12 LEU 24 HA 0.18 0.19 0.99 -0.75 4.35 4.95 2dkqA12 LEU 24 HB2 0.16 0.00 -0.18 -0.04 1.64 1.58 2dkqA12 LEU 24 HB3 0.15 -0.02 -0.01 -0.04 1.64 1.72 2dkqA12 LEU 24 HG 0.20 0.02 -0.16 -0.04 1.64 1.65 2dkqA12 LEU 24 HD13 -0.18 -0.00 -0.50 -0.04 0.93 0.20 2dkqA12 LEU 24 HD23 0.12 0.02 -0.13 -0.04 0.89 0.85 2dkqA12 TYR 25 H 0.13 0.68 0.30 -0.55 8.29 8.85 2dkqA12 TYR 25 HA -1.17 0.13 0.86 -0.75 4.56 3.63 2dkqA12 TYR 25 HB2 -0.26 -0.02 -0.02 -0.04 3.06 2.72 2dkqA12 TYR 25 HB3 -0.13 0.06 0.19 -0.04 2.98 3.06 2dkqA12 TYR 25 HD2 -0.73 0.01 -0.10 -0.04 7.15 6.29 2dkqA12 TYR 25 HE2 -0.06 0.00 -0.18 -0.04 6.85 6.58 2dkqA12 LEU 26 H -0.90 0.30 0.05 -0.55 8.37 7.28 2dkqA12 LEU 26 HA -0.77 0.14 0.54 -0.75 4.35 3.51 2dkqA12 LEU 26 HB2 -0.66 -0.12 -0.03 -0.04 1.64 0.78 2dkqA12 LEU 26 HB3 -0.98 0.07 -0.10 -0.04 1.64 0.59 2dkqA12 LEU 26 HG -0.59 -0.06 -0.32 -0.04 1.64 0.63 2dkqA12 LEU 26 HD13 -0.40 0.02 -0.19 -0.04 0.93 0.31 2dkqA12 LEU 26 HD23 -1.90 0.01 -0.21 -0.04 0.89 -1.25 2dkqA12 THR 27 H -0.76 0.19 0.07 -0.55 8.28 7.23 2dkqA12 THR 27 HA -0.65 0.08 0.34 -0.75 4.39 3.40 2dkqA12 THR 27 HB -0.33 0.26 -0.26 -0.04 4.32 3.94 2dkqA12 THR 27 HG23 -0.24 -0.03 -0.27 -0.04 1.22 0.64 2dkqA12 SER 28 H -0.03 0.24 0.08 -0.55 8.46 8.20 2dkqA12 SER 28 HA -0.13 0.12 1.16 -0.75 4.49 4.89 2dkqA12 SER 28 HB2 -0.17 0.09 -0.18 -0.04 3.95 3.65 2dkqA12 SER 28 HB3 0.24 -0.06 -0.02 -0.04 3.93 4.04 2dkqA12 VAL 29 H -0.14 0.24 0.16 -0.55 8.24 7.95 2dkqA12 VAL 29 HA -0.08 0.13 0.84 -0.75 4.13 4.26 2dkqA12 VAL 29 HB -0.09 -0.06 0.12 -0.04 2.12 2.04 2dkqA12 VAL 29 HG13 -0.06 -0.00 -0.12 -0.04 0.97 0.75 2dkqA12 VAL 29 HG23 -0.08 0.01 -0.13 -0.04 0.95 0.71 2dkqA12 GLU 30 H -0.07 0.17 0.17 -0.55 8.60 8.32 2dkqA12 GLU 30 HA -0.12 0.00 0.49 -0.75 4.29 3.90 2dkqA12 GLU 30 HB2 -0.05 0.02 0.21 -0.04 2.09 2.23 2dkqA12 GLU 30 HB3 -0.06 -0.09 0.07 -0.04 1.99 1.88 2dkqA12 GLU 30 HG2 -0.08 -0.00 0.05 -0.04 2.34 2.26 2dkqA12 GLU 30 HG3 -0.08 0.04 0.05 -0.04 2.34 2.31 2dkqA12 THR 31 H -0.12 0.45 0.51 -0.55 8.28 8.57 2dkqA12 THR 31 HA -0.07 0.12 0.95 -0.75 4.39 4.65 2dkqA12 THR 31 HB -0.08 0.12 0.15 -0.04 4.32 4.47 2dkqA12 THR 31 HG23 -0.10 0.01 -0.07 -0.04 1.22 1.02 2dkqA12 GLU 32 H -0.05 0.10 -0.09 -0.55 8.60 8.01 2dkqA12 GLU 32 HA -0.03 -0.22 0.51 -0.75 4.29 3.79 2dkqA12 GLU 32 HB2 0.03 0.09 0.07 -0.04 2.09 2.24 2dkqA12 GLU 32 HB3 -0.01 -0.00 0.16 -0.04 1.99 2.09 2dkqA12 GLU 32 HG2 -0.02 -0.11 0.04 -0.04 2.34 2.21 2dkqA12 GLU 32 HG3 0.00 0.07 -0.04 -0.04 2.34 2.33 2dkqA12 SER 33 H -0.02 -0.03 -0.29 -0.55 8.46 7.57 2dkqA12 SER 33 HA -0.01 0.19 0.72 -0.75 4.49 4.63 2dkqA12 SER 33 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.89 2dkqA12 SER 33 HB3 -0.02 -0.03 -0.03 -0.04 3.93 3.81 2dkqA12 LEU 34 H -0.04 -0.16 -0.21 -0.55 8.37 7.41 2dkqA12 LEU 34 HA -0.05 0.04 0.52 -0.75 4.35 4.11 2dkqA12 LEU 34 HB2 -0.06 -0.07 0.19 -0.04 1.64 1.66 2dkqA12 LEU 34 HB3 -0.07 -0.09 -0.05 -0.04 1.64 1.38 2dkqA12 LEU 34 HG -0.05 0.03 -0.01 -0.04 1.64 1.57 2dkqA12 LEU 34 HD13 -0.05 0.02 -0.17 -0.04 0.93 0.68 2dkqA12 LEU 34 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 2dkqA12 THR 35 H -0.08 0.17 0.20 -0.55 8.28 8.02 2dkqA12 THR 35 HA -0.09 0.14 0.61 -0.75 4.39 4.30 2dkqA12 THR 35 HB -0.06 -0.06 0.08 -0.04 4.32 4.24 2dkqA12 THR 35 HG23 -0.04 0.04 -0.46 -0.04 1.22 0.72 2dkqA12 GLY 36 H -0.16 0.20 0.10 -0.55 8.43 8.02 2dkqA12 GLY 36 HA2 -0.58 0.13 0.32 -0.51 4.01 3.37 2dkqA12 GLY 36 HA3 -0.32 0.14 0.50 -0.51 4.01 3.83 2dkqA12 PRO 37 HA -0.45 0.10 0.39 -0.51 4.44 3.98 2dkqA12 PRO 37 HB2 -0.02 0.04 0.05 -0.04 2.28 2.31 2dkqA12 PRO 37 HB3 0.12 0.08 0.11 -0.04 2.02 2.28 2dkqA12 PRO 37 HG2 -0.10 0.05 0.05 -0.04 2.03 1.99 2dkqA12 PRO 37 HG3 -0.01 0.10 0.08 -0.04 2.03 2.17 2dkqA12 PRO 37 HD2 -0.26 0.16 0.28 -0.04 3.68 3.81 2dkqA12 PRO 37 HD3 -0.49 0.17 0.20 -0.04 3.65 3.49 2dkqA12 GLN 38 H -0.22 0.27 -0.39 -0.55 8.47 7.58 2dkqA12 GLN 38 HA -0.07 0.11 0.57 -0.75 4.36 4.22 2dkqA12 GLN 38 HB2 -0.08 0.04 0.12 -0.04 2.15 2.18 2dkqA12 GLN 38 HB3 -0.09 0.07 0.06 -0.04 2.02 2.02 2dkqA12 GLN 38 HG2 -0.05 -0.03 -0.02 -0.04 2.40 2.25 2dkqA12 GLN 38 HG3 -0.04 -0.01 0.07 -0.04 2.39 2.37 2dkqA12 GLN 38 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.86 2dkqA12 GLN 38 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.65 2dkqA12 ALA 39 H -0.16 0.35 -0.42 -0.55 8.40 7.62 2dkqA12 ALA 39 HA -0.08 0.06 0.30 -0.75 4.34 3.86 2dkqA12 ALA 39 HB3 -0.11 0.02 -0.27 -0.04 1.41 1.01 2dkqA12 VAL 40 H -0.10 0.16 -0.66 -0.55 8.24 7.09 2dkqA12 VAL 40 HA -0.03 0.09 0.38 -0.75 4.13 3.81 2dkqA12 VAL 40 HB 0.04 0.14 -0.00 -0.04 2.12 2.26 2dkqA12 VAL 40 HG13 0.08 -0.01 -0.16 -0.04 0.97 0.83 2dkqA12 VAL 40 HG23 0.09 0.02 -0.21 -0.04 0.95 0.82 2dkqA12 ALA 41 H -0.03 0.29 -0.19 -0.55 8.40 7.92 2dkqA12 ALA 41 HA 0.00 -0.03 0.43 -0.75 4.34 3.99 2dkqA12 ALA 41 HB3 -0.01 0.04 0.14 -0.04 1.41 1.53 2dkqA12 ARG 42 H -0.04 0.49 -0.15 -0.55 8.46 8.21 2dkqA12 ARG 42 HA -0.03 0.02 0.31 -0.75 4.34 3.89 2dkqA12 ARG 42 HB2 -0.04 0.01 0.07 -0.04 1.90 1.89 2dkqA12 ARG 42 HB3 -0.05 0.07 0.07 -0.04 1.80 1.84 2dkqA12 ARG 42 HG2 -0.05 0.03 -0.29 -0.04 1.67 1.32 2dkqA12 ARG 42 HG3 -0.03 -0.03 -0.12 -0.04 1.67 1.44 2dkqA12 ARG 42 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.09 2dkqA12 ARG 42 HD3 -0.05 0.04 -0.03 -0.04 3.22 3.14 2dkqA12 ALA 43 H -0.06 0.30 -0.29 -0.55 8.40 7.80 2dkqA12 ALA 43 HA -0.07 0.00 0.28 -0.75 4.34 3.80 2dkqA12 ALA 43 HB3 -0.10 0.06 0.07 -0.04 1.41 1.40 2dkqA12 SER 44 H -0.04 0.34 -0.32 -0.55 8.46 7.89 2dkqA12 SER 44 HA -0.04 -0.01 0.34 -0.75 4.49 4.03 2dkqA12 SER 44 HB2 0.00 0.07 0.19 -0.04 3.95 4.18 2dkqA12 SER 44 HB3 0.02 -0.05 0.04 -0.04 3.93 3.90 2dkqA12 SER 45 H -0.01 0.42 0.00 -0.55 8.46 8.33 2dkqA12 SER 45 HA 0.02 -0.02 0.38 -0.75 4.49 4.11 2dkqA12 SER 45 HB2 -0.01 0.07 0.06 -0.04 3.95 4.03 2dkqA12 SER 45 HB3 0.00 -0.03 0.07 -0.04 3.93 3.93 2dkqA12 ALA 46 H -0.02 0.53 -0.31 -0.55 8.40 8.05 2dkqA12 ALA 46 HA -0.01 -0.01 0.39 -0.75 4.34 3.95 2dkqA12 ALA 46 HB3 -0.04 -0.01 0.00 -0.04 1.41 1.33 2dkqA12 ALA 47 H -0.03 0.55 -0.19 -0.55 8.40 8.19 2dkqA12 ALA 47 HA -0.04 0.02 0.43 -0.75 4.34 4.00 2dkqA12 ALA 47 HB3 -0.09 -0.03 0.07 -0.04 1.41 1.32 2dkqA12 LEU 48 H 0.07 0.39 0.05 -0.55 8.37 8.33 2dkqA12 LEU 48 HA 0.15 0.09 0.52 -0.75 4.35 4.36 2dkqA12 LEU 48 HB2 0.06 0.00 0.09 -0.04 1.64 1.75 2dkqA12 LEU 48 HB3 0.06 -0.02 0.04 -0.04 1.64 1.68 2dkqA12 LEU 48 HG 0.18 0.01 0.03 -0.04 1.64 1.82 2dkqA12 LEU 48 HD13 0.15 0.01 -0.03 -0.04 0.93 1.02 2dkqA12 LEU 48 HD23 0.07 -0.01 0.02 -0.04 0.89 0.94 2dkqA12 SER 49 H 0.03 0.47 -0.14 -0.55 8.46 8.28 2dkqA12 SER 49 HA 0.02 -0.04 0.39 -0.75 4.49 4.10 2dkqA12 SER 49 HB2 0.01 -0.08 0.08 -0.04 3.95 3.92 2dkqA12 SER 49 HB3 0.01 -0.00 0.14 -0.04 3.93 4.03 2dkqA12 CYS 50 H 0.03 0.31 -0.40 -0.55 8.50 7.89 2dkqA12 CYS 50 HA 0.01 -0.09 0.34 -0.75 4.58 4.09 2dkqA12 CYS 50 HB2 0.01 -0.02 0.10 -0.04 2.97 3.02 2dkqA12 CYS 50 HB3 0.03 0.16 0.10 -0.04 2.97 3.22 2dkqA12 SER 51 H 0.02 0.14 0.08 -0.55 8.46 8.14 2dkqA12 SER 51 HA 0.03 -0.08 0.52 -0.75 4.49 4.21 2dkqA12 SER 51 HB2 0.01 -0.00 0.02 -0.04 3.95 3.94 2dkqA12 SER 51 HB3 0.01 -0.06 -0.03 -0.04 3.93 3.81 2dkqA12 PRO 52 HA 0.02 0.01 0.39 -0.51 4.44 4.34 2dkqA12 PRO 52 HB2 0.02 0.14 -0.02 -0.04 2.28 2.38 2dkqA12 PRO 52 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 2dkqA12 PRO 52 HG2 0.02 0.07 0.07 -0.04 2.03 2.16 2dkqA12 PRO 52 HG3 0.02 -0.03 0.09 -0.04 2.03 2.07 2dkqA12 PRO 52 HD2 0.02 0.08 0.31 -0.04 3.68 4.05 2dkqA12 PRO 52 HD3 0.01 0.03 0.21 -0.04 3.65 3.87 2dkqA12 ARG 53 H 0.03 0.00 0.14 -0.55 8.46 8.08 2dkqA12 ARG 53 HA 0.11 0.32 0.28 -0.75 4.34 4.29 2dkqA12 ARG 53 HB2 0.26 0.06 0.08 -0.04 1.90 2.26 2dkqA12 ARG 53 HB3 0.05 -0.01 0.17 -0.04 1.80 1.97 2dkqA12 ARG 53 HG2 0.01 -0.14 0.03 -0.04 1.67 1.52 2dkqA12 ARG 53 HG3 0.09 0.06 -0.23 -0.04 1.67 1.54 2dkqA12 ARG 53 HD2 -0.18 0.05 -0.06 -0.04 3.22 2.99 2dkqA12 ARG 53 HD3 -0.19 -0.02 0.02 -0.04 3.22 2.98 2dkqA12 PRO 54 HA 0.05 0.04 0.45 -0.51 4.44 4.47 2dkqA12 PRO 54 HB2 -0.08 0.11 -0.11 -0.04 2.28 2.16 2dkqA12 PRO 54 HB3 -0.02 -0.03 0.06 -0.04 2.02 1.99 2dkqA12 PRO 54 HG2 -0.05 -0.05 -0.01 -0.04 2.03 1.88 2dkqA12 PRO 54 HG3 -0.07 -0.04 0.04 -0.04 2.03 1.92 2dkqA12 PRO 54 HD2 0.32 0.06 0.22 -0.04 3.68 4.24 2dkqA12 PRO 54 HD3 0.09 0.22 0.20 -0.04 3.65 4.12 2dkqA12 THR 55 H 0.05 0.08 0.13 -0.55 8.28 8.00 2dkqA12 THR 55 HA 0.14 0.17 0.78 -0.75 4.39 4.72 2dkqA12 THR 55 HB 0.06 -0.07 0.21 -0.04 4.32 4.48 2dkqA12 THR 55 HG23 0.07 0.01 -0.02 -0.04 1.22 1.24 2dkqA12 PRO 56 HA -0.10 0.26 0.54 -0.51 4.44 4.62 2dkqA12 PRO 56 HB2 0.02 -0.12 -0.03 -0.04 2.28 2.11 2dkqA12 PRO 56 HB3 -0.26 -0.03 0.07 -0.04 2.02 1.75 2dkqA12 PRO 56 HG2 0.25 -0.07 -0.02 -0.04 2.03 2.14 2dkqA12 PRO 56 HG3 0.62 -0.01 -0.01 -0.04 2.03 2.58 2dkqA12 PRO 56 HD2 0.24 0.01 0.27 -0.04 3.68 4.16 2dkqA12 PRO 56 HD3 0.39 0.43 0.18 -0.04 3.65 4.60 2dkqA12 ALA 57 H 0.10 0.47 0.34 -0.55 8.40 8.76 2dkqA12 ALA 57 HA 0.09 0.14 0.72 -0.75 4.34 4.53 2dkqA12 ALA 57 HB3 0.09 0.02 -0.03 -0.04 1.41 1.45 2dkqA12 VAL 58 H 0.07 0.14 0.18 -0.55 8.24 8.09 2dkqA12 VAL 58 HA 0.13 0.25 0.91 -0.75 4.13 4.66 2dkqA12 VAL 58 HB 0.09 0.01 0.01 -0.04 2.12 2.18 2dkqA12 VAL 58 HG13 0.09 0.03 -0.02 -0.04 0.97 1.03 2dkqA12 VAL 58 HG23 0.06 -0.01 0.14 -0.04 0.95 1.10 2dkqA12 VAL 59 H 0.18 0.50 0.33 -0.55 8.24 8.70 2dkqA12 VAL 59 HA 0.06 0.07 0.91 -0.75 4.13 4.42 2dkqA12 VAL 59 HB 0.01 0.08 0.01 -0.04 2.12 2.19 2dkqA12 VAL 59 HG13 -0.09 0.05 -0.28 -0.04 0.97 0.61 2dkqA12 VAL 59 HG23 0.35 0.02 -0.17 -0.04 0.95 1.11 2dkqA12 HIS 60 H 0.14 0.61 0.39 -0.55 8.41 9.00 2dkqA12 HIS 60 HA 0.08 0.05 0.63 -0.75 4.63 4.63 2dkqA12 HIS 60 HB2 0.02 -0.02 0.08 -0.04 3.26 3.30 2dkqA12 HIS 60 HB3 -0.02 0.07 0.24 -0.04 3.20 3.44 2dkqA12 HIS 60 HD2 -0.09 -0.12 -0.32 -0.04 6.97 6.40 2dkqA12 HIS 60 HE1 0.01 -0.01 -0.13 -0.04 7.75 7.57 2dkqA12 PHE 61 H -0.37 0.45 0.36 -0.55 8.34 8.22 2dkqA12 PHE 61 HA -0.36 0.26 1.01 -0.75 4.62 4.78 2dkqA12 PHE 61 HB2 -0.16 -0.03 -0.10 -0.04 3.15 2.82 2dkqA12 PHE 61 HB3 -0.16 -0.01 0.08 -0.04 3.06 2.93 2dkqA12 PHE 61 HD2 -0.29 -0.01 -0.23 -0.04 7.28 6.71 2dkqA12 PHE 61 HE2 -0.26 -0.00 -0.15 -0.04 7.38 6.92 2dkqA12 PHE 61 HZ -0.61 -0.02 -0.11 -0.04 7.32 6.53 2dkqA12 LYS 62 H -0.79 0.41 0.33 -0.55 8.42 7.81 2dkqA12 LYS 62 HA 0.03 0.23 0.92 -0.75 4.32 4.73 2dkqA12 LYS 62 HB2 0.06 0.01 -0.15 -0.04 1.87 1.75 2dkqA12 LYS 62 HB3 -0.10 -0.03 0.00 -0.04 1.79 1.62 2dkqA12 LYS 62 HG2 -0.01 -0.04 -0.31 -0.04 1.46 1.06 2dkqA12 LYS 62 HG3 0.05 0.01 0.01 -0.04 1.46 1.50 2dkqA12 LYS 62 HD2 0.10 0.00 -0.08 -0.04 1.69 1.68 2dkqA12 LYS 62 HD3 0.08 -0.04 -0.12 -0.04 1.68 1.55 2dkqA12 LYS 62 HE2 0.03 -0.02 -0.08 -0.04 2.99 2.88 2dkqA12 LYS 62 HE3 0.02 -0.04 -0.14 -0.04 2.99 2.79 2dkqA12 VAL 63 H 0.09 0.30 0.19 -0.55 8.24 8.27 2dkqA12 VAL 63 HA -0.04 0.20 1.11 -0.75 4.13 4.65 2dkqA12 VAL 63 HB 0.36 -0.04 0.19 -0.04 2.12 2.59 2dkqA12 VAL 63 HG13 -0.16 0.02 -0.07 -0.04 0.97 0.72 2dkqA12 VAL 63 HG23 0.26 0.00 -0.16 -0.04 0.95 1.01 2dkqA12 SER 64 H -0.08 0.54 0.26 -0.55 8.46 8.64 2dkqA12 SER 64 HA 0.03 0.29 0.88 -0.75 4.49 4.94 2dkqA12 SER 64 HB2 -0.03 -0.00 -0.11 -0.04 3.95 3.76 2dkqA12 SER 64 HB3 0.01 -0.15 0.10 -0.04 3.93 3.84 2dkqA12 ALA 65 H 0.00 0.18 0.17 -0.55 8.40 8.20 2dkqA12 ALA 65 HA -0.06 0.17 0.46 -0.75 4.34 4.15 2dkqA12 ALA 65 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2dkqA12 GLN 66 H 0.01 0.02 -0.17 -0.55 8.47 7.78 2dkqA12 GLN 66 HA 0.03 0.14 0.40 -0.75 4.36 4.17 2dkqA12 GLN 66 HB2 0.10 -0.03 -0.10 -0.04 2.15 2.08 2dkqA12 GLN 66 HB3 0.12 0.01 0.04 -0.04 2.02 2.16 2dkqA12 GLN 66 HG2 0.02 -0.07 0.02 -0.04 2.40 2.33 2dkqA12 GLN 66 HG3 0.04 -0.01 -0.01 -0.04 2.39 2.37 2dkqA12 GLN 66 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.86 2dkqA12 GLN 66 HE22 -0.00 0.05 0.00 -0.04 7.69 7.70 2dkqA12 GLY 67 H -0.04 0.22 -0.88 -0.55 8.43 7.18 2dkqA12 GLY 67 HA2 -0.05 0.05 0.18 -0.51 4.01 3.68 2dkqA12 GLY 67 HA3 -0.01 0.27 0.67 -0.51 4.01 4.43 2dkqA12 ILE 68 H -0.12 0.37 0.09 -0.55 8.25 8.04 2dkqA12 ILE 68 HA -0.31 0.21 1.03 -0.75 4.18 4.35 2dkqA12 ILE 68 HB -0.17 -0.03 0.05 -0.04 1.89 1.70 2dkqA12 ILE 68 HG12 -0.27 0.07 -0.01 -0.04 1.49 1.24 2dkqA12 ILE 68 HG13 -0.21 -0.04 -0.47 -0.04 1.21 0.45 2dkqA12 ILE 68 HG23 -0.81 0.01 -0.10 -0.04 0.93 -0.01 2dkqA12 ILE 68 HD13 -0.76 -0.02 -0.11 -0.04 0.88 -0.05 2dkqA12 THR 69 H -0.43 0.36 0.18 -0.55 8.28 7.84 2dkqA12 THR 69 HA -0.51 0.18 1.02 -0.75 4.39 4.32 2dkqA12 THR 69 HB -0.17 -0.04 -0.01 -0.04 4.32 4.06 2dkqA12 THR 69 HG23 -0.12 0.00 -0.13 -0.04 1.22 0.92 2dkqA12 LEU 70 H -0.28 0.37 0.26 -0.55 8.37 8.18 2dkqA12 LEU 70 HA -0.16 0.30 0.98 -0.75 4.35 4.72 2dkqA12 LEU 70 HB2 0.03 0.02 0.06 -0.04 1.64 1.70 2dkqA12 LEU 70 HB3 0.09 0.01 0.00 -0.04 1.64 1.70 2dkqA12 LEU 70 HG -0.29 -0.05 -0.41 -0.04 1.64 0.84 2dkqA12 LEU 70 HD13 0.16 -0.01 -0.13 -0.04 0.93 0.91 2dkqA12 LEU 70 HD23 -0.39 0.05 -0.05 -0.04 0.89 0.47 2dkqA12 THR 71 H 0.08 0.43 0.19 -0.55 8.28 8.43 2dkqA12 THR 71 HA -0.14 0.19 1.03 -0.75 4.39 4.71 2dkqA12 THR 71 HB 0.02 -0.08 0.06 -0.04 4.32 4.28 2dkqA12 THR 71 HG23 -0.12 -0.00 -0.15 -0.04 1.22 0.91 2dkqA12 ASP 72 H -0.22 0.66 0.40 -0.55 8.40 8.69 2dkqA12 ASP 72 HA -0.09 0.07 1.13 -0.75 4.63 4.99 2dkqA12 ASP 72 HB2 -0.61 0.06 0.03 -0.04 2.71 2.15 2dkqA12 ASP 72 HB3 -0.25 0.12 0.18 -0.04 2.70 2.71 2dkqA12 ASN 73 H -0.00 0.17 0.27 -0.55 8.53 8.42 2dkqA12 ASN 73 HA 0.11 0.25 0.85 -0.75 4.76 5.22 2dkqA12 ASN 73 HB2 0.03 0.02 0.05 -0.04 2.88 2.93 2dkqA12 ASN 73 HB3 0.04 0.05 0.09 -0.04 2.79 2.92 2dkqA12 ASN 73 HD21 0.04 0.04 -0.08 -0.04 7.03 7.00 2dkqA12 ASN 73 HD22 0.01 0.01 -0.10 -0.04 7.74 7.61 2dkqA12 GLN 74 H -0.00 0.05 0.16 -0.55 8.47 8.13 2dkqA12 GLN 74 HA 0.00 0.20 0.51 -0.75 4.36 4.32 2dkqA12 GLN 74 HB2 -0.01 -0.06 0.12 -0.04 2.15 2.16 2dkqA12 GLN 74 HB3 0.01 0.08 0.13 -0.04 2.02 2.19 2dkqA12 GLN 74 HG2 0.02 -0.07 0.06 -0.04 2.40 2.36 2dkqA12 GLN 74 HG3 0.02 0.02 0.10 -0.04 2.39 2.49 2dkqA12 GLN 74 HE21 0.01 -0.04 -0.10 -0.04 6.97 6.80 2dkqA12 GLN 74 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 2dkqA12 ARG 75 H 0.01 0.02 -0.74 -0.55 8.46 7.20 2dkqA12 ARG 75 HA 0.02 -0.04 -0.07 -0.75 4.34 3.50 2dkqA12 ARG 75 HB2 -0.03 0.14 -0.22 -0.04 1.90 1.75 2dkqA12 ARG 75 HB3 0.01 -0.04 0.07 -0.04 1.80 1.79 2dkqA12 ARG 75 HG2 0.13 -0.08 0.01 -0.04 1.67 1.69 2dkqA12 ARG 75 HG3 0.05 0.08 -0.27 -0.04 1.67 1.50 2dkqA12 ARG 75 HD2 -0.40 0.01 -0.01 -0.04 3.22 2.79 2dkqA12 ARG 75 HD3 -0.14 0.04 -0.08 -0.04 3.22 3.00 2dkqA12 LYS 76 H -0.04 -0.13 -0.68 -0.55 8.42 7.02 2dkqA12 LYS 76 HA 0.01 0.20 0.53 -0.75 4.32 4.32 2dkqA12 LYS 76 HB2 -0.01 -0.16 0.01 -0.04 1.87 1.68 2dkqA12 LYS 76 HB3 0.03 0.08 -0.09 -0.04 1.79 1.77 2dkqA12 LYS 76 HG2 0.02 0.05 0.02 -0.04 1.46 1.51 2dkqA12 LYS 76 HG3 0.01 -0.00 -0.01 -0.04 1.46 1.42 2dkqA12 LYS 76 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 2dkqA12 LYS 76 HD3 0.03 0.04 -0.01 -0.04 1.68 1.71 2dkqA12 LYS 76 HE2 0.02 -0.03 0.03 -0.04 2.99 2.96 2dkqA12 LYS 76 HE3 0.03 0.01 0.02 -0.04 2.99 3.02 2dkqA12 LEU 77 H -0.06 -0.08 -0.08 -0.55 8.37 7.60 2dkqA12 LEU 77 HA 0.10 0.25 0.74 -0.75 4.35 4.68 2dkqA12 LEU 77 HB2 -0.04 -0.08 0.02 -0.04 1.64 1.49 2dkqA12 LEU 77 HB3 0.26 0.03 -0.10 -0.04 1.64 1.79 2dkqA12 LEU 77 HG 0.17 0.01 -0.09 -0.04 1.64 1.70 2dkqA12 LEU 77 HD13 0.13 0.03 -0.05 -0.04 0.93 1.00 2dkqA12 LEU 77 HD23 0.08 0.01 -0.18 -0.04 0.89 0.76 2dkqA12 PHE 78 H -0.22 -0.03 -0.16 -0.55 8.34 7.37 2dkqA12 PHE 78 HA 0.04 0.10 0.35 -0.75 4.62 4.36 2dkqA12 PHE 78 HB2 -0.00 0.05 -0.12 -0.04 3.15 3.04 2dkqA12 PHE 78 HB3 -0.01 0.21 -0.23 -0.04 3.06 2.99 2dkqA12 PHE 78 HD2 -0.10 -0.01 -0.50 -0.04 7.28 6.62 2dkqA12 PHE 78 HE2 -0.29 0.02 -0.19 -0.04 7.38 6.88 2dkqA12 PHE 78 HZ -0.10 0.02 -0.16 -0.04 7.32 7.04 2dkqA12 PHE 79 H 0.22 0.21 0.02 -0.55 8.34 8.24 2dkqA12 PHE 79 HA -0.10 -0.00 0.38 -0.75 4.62 4.15 2dkqA12 PHE 79 HB2 -0.01 0.04 0.14 -0.04 3.15 3.28 2dkqA12 PHE 79 HB3 0.02 -0.05 0.20 -0.04 3.06 3.19 2dkqA12 PHE 79 HD2 -0.02 0.05 0.08 -0.04 7.28 7.35 2dkqA12 PHE 79 HE2 -0.02 -0.00 0.01 -0.04 7.38 7.33 2dkqA12 PHE 79 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 2dkqA12 ARG 80 H 0.04 0.17 0.04 -0.55 8.46 8.16 2dkqA12 ARG 80 HA -0.17 0.18 0.78 -0.75 4.34 4.39 2dkqA12 ARG 80 HB2 -0.41 -0.03 -0.01 -0.04 1.90 1.41 2dkqA12 ARG 80 HB3 -0.30 0.04 0.10 -0.04 1.80 1.60 2dkqA12 ARG 80 HG2 -0.78 0.09 -0.01 -0.04 1.67 0.93 2dkqA12 ARG 80 HG3 -2.76 -0.09 -0.32 -0.04 1.67 -1.54 2dkqA12 ARG 80 HD2 -0.58 -0.02 -0.04 -0.04 3.22 2.54 2dkqA12 ARG 80 HD3 -0.36 0.02 -0.01 -0.04 3.22 2.83 2dkqA12 ARG 81 H -0.08 0.41 0.17 -0.55 8.46 8.41 2dkqA12 ARG 81 HA -0.09 0.05 0.56 -0.75 4.34 4.10 2dkqA12 ARG 81 HB2 -0.05 0.01 -0.44 -0.04 1.90 1.38 2dkqA12 ARG 81 HB3 -0.45 -0.02 -0.09 -0.04 1.80 1.20 2dkqA12 ARG 81 HG2 -0.03 -0.03 -0.08 -0.04 1.67 1.48 2dkqA12 ARG 81 HG3 -0.14 0.07 -0.02 -0.04 1.67 1.54 2dkqA12 ARG 81 HD2 0.03 -0.01 0.03 -0.04 3.22 3.23 2dkqA12 ARG 81 HD3 -0.00 0.08 0.20 -0.04 3.22 3.46 2dkqA12 HIS 82 H -0.10 0.19 0.16 -0.55 8.41 8.11 2dkqA12 HIS 82 HA -0.36 0.18 1.05 -0.75 4.63 4.75 2dkqA12 HIS 82 HB2 -0.14 -0.05 -0.03 -0.04 3.26 3.01 2dkqA12 HIS 82 HB3 -0.09 0.01 0.04 -0.04 3.20 3.11 2dkqA12 HIS 82 HD2 -0.09 -0.04 -0.07 -0.04 6.97 6.73 2dkqA12 HIS 82 HE1 -0.04 0.10 -0.21 -0.04 7.75 7.57 2dkqA12 TYR 83 H -0.39 0.36 0.24 -0.55 8.29 7.94 2dkqA12 TYR 83 HA 0.06 0.20 0.99 -0.75 4.56 5.06 2dkqA12 TYR 83 HB2 -0.04 -0.00 0.11 -0.04 3.06 3.09 2dkqA12 TYR 83 HB3 0.02 0.01 0.06 -0.04 2.98 3.04 2dkqA12 TYR 83 HD2 0.00 0.10 -0.10 -0.04 7.15 7.10 2dkqA12 TYR 83 HE2 -0.23 -0.03 -0.12 -0.04 6.85 6.43 2dkqA12 PRO 84 HA 0.12 0.22 0.54 -0.51 4.44 4.81 2dkqA12 PRO 84 HB2 0.05 -0.21 0.16 -0.04 2.28 2.24 2dkqA12 PRO 84 HB3 0.06 0.10 0.17 -0.04 2.02 2.32 2dkqA12 PRO 84 HG2 0.06 -0.15 0.09 -0.04 2.03 1.99 2dkqA12 PRO 84 HG3 0.05 0.11 0.11 -0.04 2.03 2.26 2dkqA12 PRO 84 HD2 0.16 0.11 0.25 -0.04 3.68 4.16 2dkqA12 PRO 84 HD3 0.16 0.20 0.21 -0.04 3.65 4.18 2dkqA12 VAL 85 H 0.05 0.16 0.24 -0.55 8.24 8.14 2dkqA12 VAL 85 HA 0.02 0.09 0.61 -0.75 4.13 4.10 2dkqA12 VAL 85 HB 0.01 0.08 -0.29 -0.04 2.12 1.88 2dkqA12 VAL 85 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2dkqA12 VAL 85 HG23 -0.02 0.00 0.05 -0.04 0.95 0.94 2dkqA12 ASN 86 H 0.03 0.00 -0.02 -0.55 8.53 8.00 2dkqA12 ASN 86 HA 0.02 0.17 0.43 -0.75 4.76 4.63 2dkqA12 ASN 86 HB2 0.02 -0.00 0.09 -0.04 2.88 2.95 2dkqA12 ASN 86 HB3 0.02 -0.03 0.02 -0.04 2.79 2.77 2dkqA12 ASN 86 HD21 0.02 0.00 -0.25 -0.04 7.03 6.76 2dkqA12 ASN 86 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.65 2dkqA12 SER 87 H 0.03 -0.00 -0.28 -0.55 8.46 7.66 2dkqA12 SER 87 HA 0.01 0.07 0.37 -0.75 4.49 4.19 2dkqA12 SER 87 HB2 -0.02 -0.20 0.09 -0.04 3.95 3.78 2dkqA12 SER 87 HB3 0.01 0.03 0.11 -0.04 3.93 4.04 2dkqA12 ILE 88 H 0.06 0.16 -0.33 -0.55 8.25 7.59 2dkqA12 ILE 88 HA 0.12 0.12 0.51 -0.75 4.18 4.17 2dkqA12 ILE 88 HB 0.04 0.14 0.10 -0.04 1.89 2.12 2dkqA12 ILE 88 HG12 0.26 -0.05 -0.09 -0.04 1.49 1.57 2dkqA12 ILE 88 HG13 0.12 -0.02 0.01 -0.04 1.21 1.28 2dkqA12 ILE 88 HG23 0.07 -0.03 -0.17 -0.04 0.93 0.77 2dkqA12 ILE 88 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.79 2dkqA12 THR 89 H 0.10 0.26 0.45 -0.55 8.28 8.53 2dkqA12 THR 89 HA 0.06 0.23 0.78 -0.75 4.39 4.70 2dkqA12 THR 89 HB 0.08 -0.07 0.15 -0.04 4.32 4.43 2dkqA12 THR 89 HG23 0.04 0.04 -0.04 -0.04 1.22 1.22 2dkqA12 PHE 90 H 0.19 0.26 0.13 -0.55 8.34 8.36 2dkqA12 PHE 90 HA 0.04 0.17 0.56 -0.75 4.62 4.64 2dkqA12 PHE 90 HB2 0.02 0.12 -0.19 -0.04 3.15 3.06 2dkqA12 PHE 90 HB3 0.04 -0.08 -0.03 -0.04 3.06 2.95 2dkqA12 PHE 90 HD2 0.04 0.03 -0.17 -0.04 7.28 7.13 2dkqA12 PHE 90 HE2 0.03 0.06 -0.05 -0.04 7.38 7.38 2dkqA12 PHE 90 HZ 0.03 0.05 -0.03 -0.04 7.32 7.33 2dkqA12 SER 91 H -0.84 0.23 0.01 -0.55 8.46 7.32 2dkqA12 SER 91 HA 0.22 -0.03 0.61 -0.75 4.49 4.54 2dkqA12 SER 91 HB2 0.20 0.08 0.11 -0.04 3.95 4.29 2dkqA12 SER 91 HB3 -0.03 0.00 -0.15 -0.04 3.93 3.70 2dkqA12 SER 92 H 0.18 0.28 0.17 -0.55 8.46 8.54 2dkqA12 SER 92 HA 0.00 0.04 0.60 -0.75 4.49 4.37 2dkqA12 SER 92 HB2 -0.24 0.13 -0.06 -0.04 3.95 3.74 2dkqA12 SER 92 HB3 0.02 -0.06 -0.05 -0.04 3.93 3.80 2dkqA12 THR 93 H 0.07 0.08 0.11 -0.55 8.28 8.00 2dkqA12 THR 93 HA 0.24 -0.12 0.46 -0.75 4.39 4.20 2dkqA12 THR 93 HB 0.09 0.20 0.03 -0.04 4.32 4.60 2dkqA12 THR 93 HG23 0.03 -0.03 -0.02 -0.04 1.22 1.16 2dkqA12 ASP 94 H 0.17 0.31 0.37 -0.55 8.40 8.70 2dkqA12 ASP 94 HA 0.10 0.08 0.41 -0.75 4.63 4.47 2dkqA12 ASP 94 HB2 0.09 -0.00 -0.09 -0.04 2.71 2.67 2dkqA12 ASP 94 HB3 0.08 -0.05 0.08 -0.04 2.70 2.77 2dkqA12 PRO 95 HA 0.06 0.18 0.44 -0.51 4.44 4.62 2dkqA12 PRO 95 HB2 0.04 0.06 -0.01 -0.04 2.28 2.32 2dkqA12 PRO 95 HB3 0.06 0.06 0.12 -0.04 2.02 2.21 2dkqA12 PRO 95 HG2 0.03 -0.09 0.16 -0.04 2.03 2.09 2dkqA12 PRO 95 HG3 0.03 0.15 0.14 -0.04 2.03 2.32 2dkqA12 PRO 95 HD2 0.05 0.01 0.15 -0.04 3.68 3.85 2dkqA12 PRO 95 HD3 0.10 0.26 0.22 -0.04 3.65 4.18 2dkqA12 GLN 96 H 0.04 0.10 -0.00 -0.55 8.47 8.05 2dkqA12 GLN 96 HA 0.03 0.10 0.31 -0.75 4.36 4.05 2dkqA12 GLN 96 HB2 0.04 -0.08 0.04 -0.04 2.15 2.11 2dkqA12 GLN 96 HB3 0.03 0.05 0.05 -0.04 2.02 2.11 2dkqA12 GLN 96 HG2 0.02 -0.07 0.11 -0.04 2.40 2.42 2dkqA12 GLN 96 HG3 0.02 0.03 0.07 -0.04 2.39 2.47 2dkqA12 GLN 96 HE21 0.01 -0.05 0.00 -0.04 6.97 6.89 2dkqA12 GLN 96 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 2dkqA12 ASP 97 H 0.05 0.04 -1.07 -0.55 8.40 6.87 2dkqA12 ASP 97 HA 0.06 0.03 0.25 -0.75 4.63 4.21 2dkqA12 ASP 97 HB2 0.04 0.19 -0.13 -0.04 2.71 2.77 2dkqA12 ASP 97 HB3 0.03 0.08 0.06 -0.04 2.70 2.84 2dkqA12 ARG 98 H 0.06 -0.12 -0.45 -0.55 8.46 7.40 2dkqA12 ARG 98 HA 0.05 0.15 0.51 -0.75 4.34 4.30 2dkqA12 ARG 98 HB2 0.05 -0.05 -0.04 -0.04 1.90 1.82 2dkqA12 ARG 98 HB3 0.08 -0.02 -0.09 -0.04 1.80 1.73 2dkqA12 ARG 98 HG2 0.08 0.02 -0.00 -0.04 1.67 1.72 2dkqA12 ARG 98 HG3 0.07 -0.11 0.15 -0.04 1.67 1.74 2dkqA12 ARG 98 HD2 0.04 0.01 0.02 -0.04 3.22 3.24 2dkqA12 ARG 98 HD3 0.04 0.08 -0.01 -0.04 3.22 3.29 2dkqA12 ARG 99 H 0.07 0.13 0.18 -0.55 8.46 8.29 2dkqA12 ARG 99 HA 0.13 0.33 1.00 -0.75 4.34 5.05 2dkqA12 ARG 99 HB2 0.05 -0.02 0.07 -0.04 1.90 1.96 2dkqA12 ARG 99 HB3 0.06 -0.11 0.03 -0.04 1.80 1.74 2dkqA12 ARG 99 HG2 0.06 0.07 -0.23 -0.04 1.67 1.52 2dkqA12 ARG 99 HG3 0.04 -0.01 -0.05 -0.04 1.67 1.61 2dkqA12 ARG 99 HD2 0.05 -0.08 -0.21 -0.04 3.22 2.94 2dkqA12 ARG 99 HD3 0.08 0.16 -0.39 -0.04 3.22 3.03 2dkqA12 TRP 100 H 0.24 0.58 0.30 -0.55 7.97 8.54 2dkqA12 TRP 100 HA 0.00 0.20 0.92 -0.75 4.62 4.99 2dkqA12 TRP 100 HB2 0.01 0.01 -0.13 -0.04 3.23 3.08 2dkqA12 TRP 100 HB3 0.03 -0.04 0.05 -0.04 3.23 3.22 2dkqA12 TRP 100 HD1 0.02 -0.06 -0.15 -0.04 7.22 6.99 2dkqA12 TRP 100 HE1 -0.01 -0.03 -0.15 -0.04 10.20 9.97 2dkqA12 TRP 100 HE3 -0.02 -0.03 -0.05 -0.04 7.59 7.45 2dkqA12 TRP 100 HZ2 -0.03 0.08 -0.03 -0.04 7.44 7.41 2dkqA12 TRP 100 HZ3 -0.03 0.06 -0.12 -0.04 7.13 6.99 2dkqA12 TRP 100 HH2 -0.04 0.18 -0.02 -0.04 7.19 7.27 2dkqA12 THR 101 H -0.45 0.22 0.06 -0.55 8.28 7.56 2dkqA12 THR 101 HA -0.25 0.17 0.60 -0.75 4.39 4.15 2dkqA12 THR 101 HB -0.41 0.03 0.18 -0.04 4.32 4.08 2dkqA12 THR 101 HG23 -0.18 0.03 -0.12 -0.04 1.22 0.91 2dkqA12 ASN 102 H -0.25 0.61 0.43 -0.55 8.53 8.78 2dkqA12 ASN 102 HA -0.24 0.11 0.30 -0.75 4.76 4.18 2dkqA12 ASN 102 HB2 -0.03 -0.04 0.20 -0.04 2.88 2.97 2dkqA12 ASN 102 HB3 0.02 -0.12 0.09 -0.04 2.79 2.73 2dkqA12 ASN 102 HD21 0.08 0.10 -0.03 -0.04 7.03 7.14 2dkqA12 ASN 102 HD22 0.24 0.02 -0.05 -0.04 7.74 7.91 2dkqA12 PRO 103 HA -0.09 0.16 0.40 -0.51 4.44 4.41 2dkqA12 PRO 103 HB2 0.01 0.01 0.06 -0.04 2.28 2.32 2dkqA12 PRO 103 HB3 0.02 0.10 0.12 -0.04 2.02 2.21 2dkqA12 PRO 103 HG2 0.05 -0.01 -0.02 -0.04 2.03 2.02 2dkqA12 PRO 103 HG3 0.10 0.10 0.05 -0.04 2.03 2.24 2dkqA12 PRO 103 HD2 0.10 0.02 0.18 -0.04 3.68 3.94 2dkqA12 PRO 103 HD3 0.14 0.22 0.16 -0.04 3.65 4.13 2dkqA12 ASP 104 H -0.03 -0.08 -0.67 -0.55 8.40 7.07 2dkqA12 ASP 104 HA -0.01 0.19 0.71 -0.75 4.63 4.77 2dkqA12 ASP 104 HB2 0.01 -0.08 -0.00 -0.04 2.71 2.60 2dkqA12 ASP 104 HB3 0.00 0.03 -0.10 -0.04 2.70 2.60 2dkqA12 GLY 105 H -0.06 -0.06 -0.10 -0.55 8.43 7.67 2dkqA12 GLY 105 HA2 -0.07 0.08 0.19 -0.51 4.01 3.71 2dkqA12 GLY 105 HA3 -0.04 0.21 0.89 -0.51 4.01 4.56 2dkqA12 THR 106 H -0.07 0.13 0.18 -0.55 8.28 7.97 2dkqA12 THR 106 HA -0.02 0.16 0.75 -0.75 4.39 4.53 2dkqA12 THR 106 HB 0.01 0.09 0.04 -0.04 4.32 4.42 2dkqA12 THR 106 HG23 -0.00 0.02 -0.24 -0.04 1.22 0.96 2dkqA12 THR 107 H -0.01 0.16 0.17 -0.55 8.28 8.05 2dkqA12 THR 107 HA -0.02 0.27 0.79 -0.75 4.39 4.67 2dkqA12 THR 107 HB 0.02 -0.01 -0.02 -0.04 4.32 4.27 2dkqA12 THR 107 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.03 2dkqA12 SER 108 H 0.11 0.16 0.26 -0.55 8.46 8.44 2dkqA12 SER 108 HA 0.08 0.12 0.70 -0.75 4.49 4.64 2dkqA12 SER 108 HB2 0.22 0.07 0.01 -0.04 3.95 4.22 2dkqA12 SER 108 HB3 0.17 -0.08 0.18 -0.04 3.93 4.15 2dkqA12 LYS 109 H 0.10 0.08 0.24 -0.55 8.42 8.28 2dkqA12 LYS 109 HA 0.11 0.28 0.72 -0.75 4.32 4.67 2dkqA12 LYS 109 HB2 0.06 0.04 0.13 -0.04 1.87 2.06 2dkqA12 LYS 109 HB3 0.07 -0.16 0.14 -0.04 1.79 1.80 2dkqA12 LYS 109 HG2 0.11 0.13 0.03 -0.04 1.46 1.69 2dkqA12 LYS 109 HG3 0.07 0.13 0.09 -0.04 1.46 1.71 2dkqA12 LYS 109 HD2 0.01 -0.22 0.04 -0.04 1.69 1.47 2dkqA12 LYS 109 HD3 0.04 0.03 0.02 -0.04 1.68 1.73 2dkqA12 LYS 109 HE2 0.03 0.13 0.03 -0.04 2.99 3.15 2dkqA12 LYS 109 HE3 0.03 0.01 0.04 -0.04 2.99 3.03 2dkqA12 ILE 110 H 0.13 0.31 0.27 -0.55 8.25 8.41 2dkqA12 ILE 110 HA 0.16 0.31 1.14 -0.75 4.18 5.03 2dkqA12 ILE 110 HB 0.09 -0.06 0.13 -0.04 1.89 2.01 2dkqA12 ILE 110 HG12 0.06 0.04 -0.13 -0.04 1.49 1.42 2dkqA12 ILE 110 HG13 0.17 -0.00 -0.23 -0.04 1.21 1.10 2dkqA12 ILE 110 HG23 -0.02 0.04 0.02 -0.04 0.93 0.93 2dkqA12 ILE 110 HD13 0.13 0.00 -0.29 -0.04 0.88 0.68 2dkqA12 PHE 111 H 0.12 0.90 0.37 -0.55 8.34 9.17 2dkqA12 PHE 111 HA 0.08 -0.04 0.68 -0.75 4.62 4.58 2dkqA12 PHE 111 HB2 0.05 -0.03 0.06 -0.04 3.15 3.19 2dkqA12 PHE 111 HB3 0.04 -0.01 -0.34 -0.04 3.06 2.71 2dkqA12 PHE 111 HD2 0.03 0.01 -0.23 -0.04 7.28 7.05 2dkqA12 PHE 111 HE2 -0.18 0.05 -0.25 -0.04 7.38 6.96 2dkqA12 PHE 111 HZ -0.39 0.05 -0.12 -0.04 7.32 6.81 2dkqA12 GLY 112 H 0.24 0.25 0.05 -0.55 8.43 8.43 2dkqA12 GLY 112 HA2 0.02 0.11 0.35 -0.51 4.01 3.98 2dkqA12 GLY 112 HA3 0.06 0.15 0.41 -0.51 4.01 4.12 2dkqA12 PHE 113 H -0.05 0.39 0.20 -0.55 8.34 8.33 2dkqA12 PHE 113 HA 0.17 0.02 0.64 -0.75 4.62 4.70 2dkqA12 PHE 113 HB2 0.11 0.19 0.13 -0.04 3.15 3.54 2dkqA12 PHE 113 HB3 0.11 0.02 -0.07 -0.04 3.06 3.09 2dkqA12 PHE 113 HD2 0.09 -0.07 -0.29 -0.04 7.28 6.97 2dkqA12 PHE 113 HE2 0.05 0.03 -0.11 -0.04 7.38 7.31 2dkqA12 PHE 113 HZ 0.05 0.02 -0.11 -0.04 7.32 7.24 2dkqA12 VAL 114 H 0.30 0.63 0.20 -0.55 8.24 8.82 2dkqA12 VAL 114 HA -0.09 0.11 0.89 -0.75 4.13 4.29 2dkqA12 VAL 114 HB 0.09 -0.01 0.04 -0.04 2.12 2.20 2dkqA12 VAL 114 HG13 -0.07 -0.00 -0.17 -0.04 0.97 0.68 2dkqA12 VAL 114 HG23 0.07 0.01 -0.23 -0.04 0.95 0.76 2dkqA12 ALA 115 H -0.11 0.33 0.05 -0.55 8.40 8.13 2dkqA12 ALA 115 HA 0.02 0.23 0.61 -0.75 4.34 4.45 2dkqA12 ALA 115 HB3 0.02 0.04 -0.17 -0.04 1.41 1.26 2dkqA12 LYS 116 H -0.05 0.14 0.08 -0.55 8.42 8.04 2dkqA12 LYS 116 HA -0.12 0.15 0.66 -0.75 4.32 4.26 2dkqA12 LYS 116 HB2 -0.06 -0.13 0.20 -0.04 1.87 1.84 2dkqA12 LYS 116 HB3 -0.11 0.07 0.13 -0.04 1.79 1.84 2dkqA12 LYS 116 HG2 -0.05 0.25 0.17 -0.04 1.46 1.80 2dkqA12 LYS 116 HG3 -0.04 -0.11 0.11 -0.04 1.46 1.39 2dkqA12 LYS 116 HD2 -0.01 -0.12 0.09 -0.04 1.69 1.60 2dkqA12 LYS 116 HD3 -0.01 0.05 0.11 -0.04 1.68 1.78 2dkqA12 LYS 116 HE2 0.00 0.03 0.08 -0.04 2.99 3.06 2dkqA12 LYS 116 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2dkqA12 LYS 117 H -0.19 0.14 0.07 -0.55 8.42 7.89 2dkqA12 LYS 117 HA -0.21 0.08 0.29 -0.75 4.32 3.74 2dkqA12 LYS 117 HB2 -0.21 -0.02 0.00 -0.04 1.87 1.60 2dkqA12 LYS 117 HB3 -0.29 -0.07 0.05 -0.04 1.79 1.45 2dkqA12 LYS 117 HG2 -0.16 -0.22 0.00 -0.04 1.46 1.04 2dkqA12 LYS 117 HG3 -0.15 0.07 0.02 -0.04 1.46 1.37 2dkqA12 LYS 117 HD2 -0.20 -0.00 -0.06 -0.04 1.69 1.38 2dkqA12 LYS 117 HD3 -0.12 0.03 -0.04 -0.04 1.68 1.51 2dkqA12 LYS 117 HE2 -0.15 -0.01 -0.11 -0.04 2.99 2.68 2dkqA12 LYS 117 HE3 -0.11 -0.01 -0.04 -0.04 2.99 2.79 2dkqA12 PRO 118 HA -0.05 0.16 0.42 -0.51 4.44 4.46 2dkqA12 PRO 118 HB2 0.05 0.03 0.01 -0.04 2.28 2.33 2dkqA12 PRO 118 HB3 0.18 0.08 0.09 -0.04 2.02 2.34 2dkqA12 PRO 118 HG2 -0.04 0.01 0.00 -0.04 2.03 1.96 2dkqA12 PRO 118 HG3 0.05 0.05 0.01 -0.04 2.03 2.10 2dkqA12 PRO 118 HD2 -0.14 0.02 0.17 -0.04 3.68 3.69 2dkqA12 PRO 118 HD3 -0.28 0.20 0.09 -0.04 3.65 3.62 2dkqA12 GLY 119 H -0.15 0.00 -0.38 -0.55 8.43 7.36 2dkqA12 GLY 119 HA2 -0.09 0.23 0.82 -0.51 4.01 4.45 2dkqA12 GLY 119 HA3 -0.11 -0.01 0.22 -0.51 4.01 3.61 2dkqA12 SER 120 H -0.32 0.07 -0.41 -0.55 8.46 7.26 2dkqA12 SER 120 HA -1.11 0.19 0.67 -0.75 4.49 3.49 2dkqA12 SER 120 HB2 -0.59 -0.08 -0.04 -0.04 3.95 3.20 2dkqA12 SER 120 HB3 -1.76 -0.05 -0.07 -0.04 3.93 2.01 2dkqA12 PRO 121 HA -0.16 0.17 0.43 -0.51 4.44 4.37 2dkqA12 PRO 121 HB2 0.03 0.03 -0.01 -0.04 2.28 2.29 2dkqA12 PRO 121 HB3 -0.04 0.06 0.07 -0.04 2.02 2.07 2dkqA12 PRO 121 HG2 0.24 0.00 0.03 -0.04 2.03 2.27 2dkqA12 PRO 121 HG3 0.06 0.06 0.02 -0.04 2.03 2.14 2dkqA12 PRO 121 HD2 -0.74 0.09 0.16 -0.04 3.68 3.15 2dkqA12 PRO 121 HD3 -0.24 0.21 -0.07 -0.04 3.65 3.51 2dkqA12 TRP 122 H -0.47 0.08 -0.28 -0.55 7.97 6.76 2dkqA12 TRP 122 HA -0.01 0.16 0.55 -0.75 4.62 4.57 2dkqA12 TRP 122 HB2 -0.01 0.02 0.17 -0.04 3.23 3.36 2dkqA12 TRP 122 HB3 -0.01 -0.01 0.06 -0.04 3.23 3.23 2dkqA12 TRP 122 HD1 -0.02 0.01 -0.13 -0.04 7.22 7.04 2dkqA12 TRP 122 HE1 -0.01 -0.01 -0.06 -0.04 10.20 10.07 2dkqA12 TRP 122 HE3 -0.01 -0.00 0.02 -0.04 7.59 7.56 2dkqA12 TRP 122 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.38 2dkqA12 TRP 122 HZ3 -0.00 0.02 0.03 -0.04 7.13 7.14 2dkqA12 TRP 122 HH2 -0.00 0.03 0.04 -0.04 7.19 7.22 2dkqA12 GLU 123 H -0.25 0.26 -0.83 -0.55 8.60 7.24 2dkqA12 GLU 123 HA -0.02 0.23 0.77 -0.75 4.29 4.52 2dkqA12 GLU 123 HB2 -0.37 0.06 -0.04 -0.04 2.09 1.69 2dkqA12 GLU 123 HB3 -0.14 -0.09 0.08 -0.04 1.99 1.80 2dkqA12 GLU 123 HG2 0.07 0.04 0.06 -0.04 2.34 2.48 2dkqA12 GLU 123 HG3 -0.06 -0.02 -0.45 -0.04 2.34 1.76 2dkqA12 ASN 124 H -0.08 0.15 0.12 -0.55 8.53 8.17 2dkqA12 ASN 124 HA -0.12 0.15 0.82 -0.75 4.76 4.86 2dkqA12 ASN 124 HB2 -0.07 0.23 -0.16 -0.04 2.88 2.83 2dkqA12 ASN 124 HB3 -0.07 -0.07 -0.10 -0.04 2.79 2.50 2dkqA12 ASN 124 HD21 -0.04 0.31 -0.14 -0.04 7.03 7.12 2dkqA12 ASN 124 HD22 -0.01 -0.02 -0.13 -0.04 7.74 7.54 2dkqA12 VAL 125 H -0.18 0.56 0.11 -0.55 8.24 8.18 2dkqA12 VAL 125 HA -0.20 -0.09 0.79 -0.75 4.13 3.87 2dkqA12 VAL 125 HB -0.18 -0.04 -0.09 -0.04 2.12 1.77 2dkqA12 VAL 125 HG13 -0.25 -0.00 -0.02 -0.04 0.97 0.66 2dkqA12 VAL 125 HG23 -0.32 0.05 -0.38 -0.04 0.95 0.25 2dkqA12 CYS 126 H -0.22 0.23 0.09 -0.55 8.50 8.05 2dkqA12 CYS 126 HA -0.34 0.19 0.82 -0.75 4.58 4.49 2dkqA12 CYS 126 HB2 -0.12 -0.10 -0.15 -0.04 2.97 2.56 2dkqA12 CYS 126 HB3 -0.14 0.09 -0.02 -0.04 2.97 2.85 2dkqA12 HIS 127 H -0.37 0.47 0.28 -0.55 8.41 8.24 2dkqA12 HIS 127 HA -0.07 0.08 0.90 -0.75 4.63 4.78 2dkqA12 HIS 127 HB2 -0.12 -0.04 0.13 -0.04 3.26 3.19 2dkqA12 HIS 127 HB3 0.20 0.03 -0.05 -0.04 3.20 3.35 2dkqA12 HIS 127 HD2 -0.76 -0.02 0.02 -0.04 6.97 6.16 2dkqA12 HIS 127 HE1 -0.20 -0.04 -0.12 -0.04 7.75 7.35 2dkqA12 LEU 128 H -0.14 0.42 0.24 -0.55 8.37 8.35 2dkqA12 LEU 128 HA -0.08 0.01 0.48 -0.75 4.35 4.01 2dkqA12 LEU 128 HB2 -0.19 0.06 0.19 -0.04 1.64 1.65 2dkqA12 LEU 128 HB3 -0.37 -0.21 0.14 -0.04 1.64 1.16 2dkqA12 LEU 128 HG -0.17 0.03 0.09 -0.04 1.64 1.55 2dkqA12 LEU 128 HD13 -0.06 -0.05 -0.06 -0.04 0.93 0.72 2dkqA12 LEU 128 HD23 -0.22 -0.00 -0.10 -0.04 0.89 0.52 2dkqA12 PHE 129 H -0.15 0.38 0.45 -0.55 8.34 8.47 2dkqA12 PHE 129 HA -0.24 -0.00 0.94 -0.75 4.62 4.57 2dkqA12 PHE 129 HB2 -0.93 0.08 0.03 -0.04 3.15 2.29 2dkqA12 PHE 129 HB3 -0.60 -0.07 0.12 -0.04 3.06 2.47 2dkqA12 PHE 129 HD2 0.02 0.09 -0.35 -0.04 7.28 7.00 2dkqA12 PHE 129 HE2 0.24 -0.03 -0.20 -0.04 7.38 7.34 2dkqA12 PHE 129 HZ 0.25 -0.02 -0.14 -0.04 7.32 7.37 2dkqA12 ALA 130 H 0.18 0.71 0.42 -0.55 8.40 9.16 2dkqA12 ALA 130 HA 0.27 0.20 0.97 -0.75 4.34 5.02 2dkqA12 ALA 130 HB3 0.05 0.03 -0.10 -0.04 1.41 1.35 2dkqA12 GLU 131 H 0.22 0.38 0.25 -0.55 8.60 8.90 2dkqA12 GLU 131 HA 0.14 0.02 0.50 -0.75 4.29 4.19 2dkqA12 GLU 131 HB2 0.09 -0.02 0.19 -0.04 2.09 2.31 2dkqA12 GLU 131 HB3 0.04 0.13 0.01 -0.04 1.99 2.12 2dkqA12 GLU 131 HG2 -0.08 -0.07 0.12 -0.04 2.34 2.27 2dkqA12 GLU 131 HG3 0.09 0.13 0.15 -0.04 2.34 2.67 2dkqA12 LEU 132 H 0.10 0.10 0.29 -0.55 8.37 8.32 2dkqA12 LEU 132 HA 0.11 0.19 0.85 -0.75 4.35 4.75 2dkqA12 LEU 132 HB2 0.15 -0.08 -0.23 -0.04 1.64 1.43 2dkqA12 LEU 132 HB3 0.11 0.27 0.26 -0.04 1.64 2.24 2dkqA12 LEU 132 HG 0.09 -0.03 -0.06 -0.04 1.64 1.60 2dkqA12 LEU 132 HD13 0.11 -0.00 -0.29 -0.04 0.93 0.72 2dkqA12 LEU 132 HD23 0.07 -0.03 -0.20 -0.04 0.89 0.69 2dkqA12 ASP 133 H 0.05 0.10 0.21 -0.55 8.40 8.21 2dkqA12 ASP 133 HA 0.03 0.26 0.95 -0.75 4.63 5.12 2dkqA12 ASP 133 HB2 0.04 0.05 0.04 -0.04 2.71 2.80 2dkqA12 ASP 133 HB3 0.03 0.06 0.13 -0.04 2.70 2.88 2dkqA12 PRO 134 HA 0.00 0.09 0.34 -0.51 4.44 4.36 2dkqA12 PRO 134 HB2 0.00 0.06 -0.03 -0.04 2.28 2.27 2dkqA12 PRO 134 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 2dkqA12 PRO 134 HG2 0.01 -0.08 0.15 -0.04 2.03 2.07 2dkqA12 PRO 134 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 2dkqA12 PRO 134 HD2 0.02 0.09 0.24 -0.04 3.68 3.99 2dkqA12 PRO 134 HD3 0.02 0.26 0.17 -0.04 3.65 4.06 2dkqA12 ASP 135 H 0.00 0.14 -0.01 -0.55 8.40 7.98 2dkqA12 ASP 135 HA -0.01 0.05 0.31 -0.75 4.63 4.22 2dkqA12 ASP 135 HB2 -0.00 -0.04 0.03 -0.04 2.71 2.65 2dkqA12 ASP 135 HB3 -0.01 0.05 0.00 -0.04 2.70 2.69 2dkqA12 GLN 136 H -0.02 -0.01 -0.99 -0.55 8.47 6.91 2dkqA12 GLN 136 HA -0.05 0.19 0.87 -0.75 4.36 4.61 2dkqA12 GLN 136 HB2 -0.03 -0.08 0.02 -0.04 2.15 2.02 2dkqA12 GLN 136 HB3 -0.06 0.02 -0.03 -0.04 2.02 1.90 2dkqA12 GLN 136 HG2 -0.04 0.08 -0.09 -0.04 2.40 2.31 2dkqA12 GLN 136 HG3 -0.02 -0.09 -0.44 -0.04 2.39 1.80 2dkqA12 GLN 136 HE21 -0.04 0.05 -0.15 -0.04 6.97 6.79 2dkqA12 GLN 136 HE22 -0.01 -0.10 -0.29 -0.04 7.69 7.26 2dkqA12 PRO 137 HA -0.07 0.14 0.46 -0.51 4.44 4.45 2dkqA12 PRO 137 HB2 -0.09 -0.21 0.11 -0.04 2.28 2.04 2dkqA12 PRO 137 HB3 -0.05 0.13 0.14 -0.04 2.02 2.20 2dkqA12 PRO 137 HG2 -0.08 -0.18 -0.02 -0.04 2.03 1.71 2dkqA12 PRO 137 HG3 -0.05 0.11 0.04 -0.04 2.03 2.09 2dkqA12 PRO 137 HD2 -0.06 0.09 0.15 -0.04 3.68 3.82 2dkqA12 PRO 137 HD3 -0.04 0.44 -0.06 -0.04 3.65 3.94 2dkqA12 ALA 138 H -0.17 0.16 0.17 -0.55 8.40 8.02 2dkqA12 ALA 138 HA -0.89 0.17 0.45 -0.75 4.34 3.33 2dkqA12 ALA 138 HB3 -0.48 0.03 -0.01 -0.04 1.41 0.91 2dkqA12 GLY 139 H -0.16 0.14 0.01 -0.55 8.43 7.88 2dkqA12 GLY 139 HA2 -0.10 0.04 0.34 -0.51 4.01 3.77 2dkqA12 GLY 139 HA3 -0.08 0.13 0.27 -0.51 4.01 3.82 2dkqA12 ALA 140 H -0.14 0.05 -0.73 -0.55 8.40 7.03 2dkqA12 ALA 140 HA -0.06 0.07 0.37 -0.75 4.34 3.96 2dkqA12 ALA 140 HB3 -0.09 0.06 -0.02 -0.04 1.41 1.32 2dkqA12 ILE 141 H -0.24 0.37 -0.40 -0.55 8.25 7.43 2dkqA12 ILE 141 HA -0.06 0.13 0.54 -0.75 4.18 4.04 2dkqA12 ILE 141 HB -0.51 0.00 0.19 -0.04 1.89 1.53 2dkqA12 ILE 141 HG12 -0.21 0.01 -0.11 -0.04 1.49 1.13 2dkqA12 ILE 141 HG13 -0.24 0.06 -0.11 -0.04 1.21 0.88 2dkqA12 ILE 141 HG23 -0.25 0.00 -0.21 -0.04 0.93 0.43 2dkqA12 ILE 141 HD13 -0.46 -0.01 -0.10 -0.04 0.88 0.27 2dkqA12 VAL 142 H -0.21 0.31 0.05 -0.55 8.24 7.84 2dkqA12 VAL 142 HA -0.00 0.05 0.22 -0.75 4.13 3.64 2dkqA12 VAL 142 HB 0.01 0.04 0.01 -0.04 2.12 2.14 2dkqA12 VAL 142 HG13 0.20 -0.00 -0.10 -0.04 0.97 1.03 2dkqA12 VAL 142 HG23 -0.06 0.07 0.00 -0.04 0.95 0.91 2dkqA12 THR 143 H -0.05 0.24 -0.69 -0.55 8.28 7.24 2dkqA12 THR 143 HA -0.02 0.01 0.35 -0.75 4.39 3.98 2dkqA12 THR 143 HB -0.00 0.07 0.07 -0.04 4.32 4.42 2dkqA12 THR 143 HG23 0.03 -0.02 -0.14 -0.04 1.22 1.04 2dkqA12 PHE 144 H 0.12 0.33 -0.04 -0.55 8.34 8.20 2dkqA12 PHE 144 HA -0.04 -0.03 0.30 -0.75 4.62 4.10 2dkqA12 PHE 144 HB2 -0.05 0.03 0.16 -0.04 3.15 3.25 2dkqA12 PHE 144 HB3 -0.05 0.06 0.10 -0.04 3.06 3.13 2dkqA12 PHE 144 HD2 -0.02 -0.08 0.02 -0.04 7.28 7.15 2dkqA12 PHE 144 HE2 -0.02 -0.02 -0.15 -0.04 7.38 7.15 2dkqA12 PHE 144 HZ -0.01 0.30 0.05 -0.04 7.32 7.62 2dkqA12 ILE 145 H -0.02 0.40 -0.70 -0.55 8.25 7.38 2dkqA12 ILE 145 HA -0.29 -0.00 0.40 -0.75 4.18 3.53 2dkqA12 ILE 145 HB -0.08 0.23 0.14 -0.04 1.89 2.14 2dkqA12 ILE 145 HG12 -0.12 0.01 -0.08 -0.04 1.49 1.26 2dkqA12 ILE 145 HG13 -0.05 0.11 -0.21 -0.04 1.21 1.02 2dkqA12 ILE 145 HG23 -0.11 -0.02 -0.17 -0.04 0.93 0.59 2dkqA12 ILE 145 HD13 -0.10 -0.03 -0.17 -0.04 0.88 0.54 2dkqA12 THR 146 H -0.09 0.66 0.18 -0.55 8.28 8.48 2dkqA12 THR 146 HA -0.11 -0.09 0.33 -0.75 4.39 3.76 2dkqA12 THR 146 HB -0.11 -0.06 0.10 -0.04 4.32 4.21 2dkqA12 THR 146 HG23 -0.14 -0.05 0.19 -0.04 1.22 1.17 2dkqA12 LYS 147 H -0.06 0.50 -0.61 -0.55 8.42 7.70 2dkqA12 LYS 147 HA -0.02 0.01 0.35 -0.75 4.32 3.90 2dkqA12 LYS 147 HB2 0.06 0.07 -0.02 -0.04 1.87 1.95 2dkqA12 LYS 147 HB3 0.05 -0.06 -0.12 -0.04 1.79 1.62 2dkqA12 LYS 147 HG2 0.01 -0.02 -0.08 -0.04 1.46 1.33 2dkqA12 LYS 147 HG3 0.03 0.02 -0.19 -0.04 1.46 1.27 2dkqA12 LYS 147 HD2 0.03 -0.06 -0.09 -0.04 1.69 1.53 2dkqA12 LYS 147 HD3 0.09 -0.01 -0.10 -0.04 1.68 1.62 2dkqA12 LYS 147 HE2 0.02 0.01 -0.05 -0.04 2.99 2.92 2dkqA12 LYS 147 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 2dkqA12 VAL 148 H -0.20 0.52 -0.06 -0.55 8.24 7.95 2dkqA12 VAL 148 HA -0.09 0.16 0.63 -0.75 4.13 4.08 2dkqA12 VAL 148 HB -0.52 -0.07 0.18 -0.04 2.12 1.67 2dkqA12 VAL 148 HG13 -0.16 -0.00 -0.12 -0.04 0.97 0.65 2dkqA12 VAL 148 HG23 -0.33 0.03 -0.07 -0.04 0.95 0.54 2dkqA12 LEU 149 H -0.23 0.18 0.17 -0.55 8.37 7.94 2dkqA12 LEU 149 HA -0.09 -0.01 0.33 -0.75 4.35 3.82 2dkqA12 LEU 149 HB2 -0.13 0.06 -0.01 -0.04 1.64 1.52 2dkqA12 LEU 149 HB3 -0.07 0.04 -0.11 -0.04 1.64 1.46 2dkqA12 LEU 149 HG -0.12 -0.10 -0.03 -0.04 1.64 1.34 2dkqA12 LEU 149 HD13 -0.06 0.02 0.03 -0.04 0.93 0.88 2dkqA12 LEU 149 HD23 -0.20 0.03 0.06 -0.04 0.89 0.73 2dkqA12 LEU 150 H -0.09 0.21 -0.28 -0.55 8.37 7.67 2dkqA12 LEU 150 HA -0.03 0.05 0.49 -0.75 4.35 4.10 2dkqA12 LEU 150 HB2 -0.08 0.14 0.22 -0.04 1.64 1.88 2dkqA12 LEU 150 HB3 -0.05 -0.08 0.22 -0.04 1.64 1.70 2dkqA12 LEU 150 HG -0.06 -0.02 -0.20 -0.04 1.64 1.32 2dkqA12 LEU 150 HD13 -0.20 -0.04 0.01 -0.04 0.93 0.66 2dkqA12 LEU 150 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 2dkqA12 GLY 151 H -0.04 0.59 -1.02 -0.55 8.43 7.41 2dkqA12 GLY 151 HA2 -0.02 -0.18 0.44 -0.51 4.01 3.74 2dkqA12 GLY 151 HA3 -0.03 0.19 0.33 -0.51 4.01 3.99 2dkqA12 GLN 152 H -0.01 0.04 0.14 -0.55 8.47 8.09 2dkqA12 GLN 152 HA -0.01 -0.06 0.38 -0.75 4.36 3.92 2dkqA12 GLN 152 HB2 -0.01 -0.10 -0.18 -0.04 2.15 1.82 2dkqA12 GLN 152 HB3 -0.01 0.21 0.31 -0.04 2.02 2.49 2dkqA12 GLN 152 HG2 0.00 -0.07 0.05 -0.04 2.40 2.35 2dkqA12 GLN 152 HG3 -0.00 0.06 0.11 -0.04 2.39 2.51 2dkqA12 GLN 152 HE21 0.00 -0.01 0.01 -0.04 6.97 6.92 2dkqA12 GLN 152 HE22 0.00 -0.04 0.02 -0.04 7.69 7.64 2dkqA12 ARG 153 H -0.01 -0.06 -0.01 -0.55 8.46 7.83 2dkqA12 ARG 153 HA -0.03 0.18 0.31 -0.75 4.34 4.05 2dkqA12 ARG 153 HB2 -0.01 -0.11 -0.04 -0.04 1.90 1.70 2dkqA12 ARG 153 HB3 -0.02 0.28 0.13 -0.04 1.80 2.15 2dkqA12 ARG 153 HG2 -0.01 -0.13 0.07 -0.04 1.67 1.56 2dkqA12 ARG 153 HG3 -0.00 -0.02 -0.01 -0.04 1.67 1.60 2dkqA12 ARG 153 HD2 -0.02 0.14 0.10 -0.04 3.22 3.40 2dkqA12 ARG 153 HD3 -0.01 -0.12 0.06 -0.04 3.22 3.11 2dkqA12 LYS 154 H -0.01 0.25 0.03 -0.55 8.42 8.13 2dkqA12 LYS 154 HA -0.00 0.14 0.89 -0.75 4.32 4.59 2dkqA12 LYS 154 HB2 -0.01 0.13 -0.05 -0.04 1.87 1.90 2dkqA12 LYS 154 HB3 -0.01 0.02 0.13 -0.04 1.79 1.89 2dkqA12 LYS 154 HG2 -0.00 -0.02 -0.07 -0.04 1.46 1.33 2dkqA12 LYS 154 HG3 -0.00 -0.05 -0.01 -0.04 1.46 1.36 2dkqA12 LYS 154 HD2 0.00 0.06 -0.00 -0.04 1.69 1.71 2dkqA12 LYS 154 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 2dkqA12 LYS 154 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 2dkqA12 LYS 154 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 2dkqA12 SER 155 H 0.00 0.19 -0.08 -0.55 8.46 8.02 2dkqA12 SER 155 HA 0.00 -0.01 0.32 -0.75 4.49 4.06 2dkqA12 SER 155 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 2dkqA12 SER 155 HB3 0.00 0.02 0.02 -0.04 3.93 3.94 2dkqA12 GLY 156 H 0.00 -0.07 -0.38 -0.55 8.43 7.44 2dkqA12 GLY 156 HA2 -0.00 -0.02 0.28 -0.51 4.01 3.76 2dkqA12 GLY 156 HA3 -0.00 0.20 0.66 -0.51 4.01 4.36 2dkqA12 PRO 157 HA -0.00 -0.01 0.45 -0.51 4.44 4.37 2dkqA12 PRO 157 HB2 -0.00 0.13 0.00 -0.04 2.28 2.37 2dkqA12 PRO 157 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.06 2dkqA12 PRO 157 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 2dkqA12 PRO 157 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 2dkqA12 PRO 157 HD2 -0.00 0.12 0.19 -0.04 3.68 3.95 2dkqA12 PRO 157 HD3 -0.00 0.08 0.15 -0.04 3.65 3.84 2dkqA12 SER 158 H -0.00 0.04 0.16 -0.55 8.46 8.11 2dkqA12 SER 158 HA -0.00 0.10 0.38 -0.75 4.49 4.22 2dkqA12 SER 158 HB2 -0.00 0.04 -0.01 -0.04 3.95 3.94 2dkqA12 SER 158 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 2dkqA12 SER 159 H -0.01 0.15 0.08 -0.55 8.46 8.14 2dkqA12 SER 159 HA -0.01 0.14 0.86 -0.75 4.49 4.73 2dkqA12 SER 159 HB2 -0.01 0.06 0.03 -0.04 3.95 3.99 2dkqA12 SER 159 HB3 -0.01 -0.01 0.21 -0.04 3.93 4.08 2dkqA12 GLY 160 H -0.00 0.21 -0.08 -0.55 8.43 8.01 2dkqA12 GLY 160 HA2 -0.00 0.04 0.14 -0.51 4.01 3.68 2dkqA12 GLY 160 HA3 -0.00 0.26 0.74 -0.51 4.01 4.50