============================================================================= 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 -7.654 4.841 3.900 -99.200 -91.000 HIS 60 0.900 -2.234 9.664 -8.158 -99.200 -91.000 PHE 61 1.000 -0.522 2.999 -4.293 -99.200 -91.000 PHE 78 1.000 -4.825 8.961 3.872 -99.200 -91.000 PHE 79 1.000 -4.494 17.188 1.964 -99.200 -91.000 HIS 82 0.900 7.302 11.798 0.433 -99.200 -91.000 TYR 83 0.840 2.663 7.589 4.389 -99.200 -91.000 PHE 90 1.000 5.680 -8.292 3.695 -99.200 -91.000 TRP 100 1.040 -13.977 -3.149 0.518 -99.200 -91.000 TRP6 100 1.020 -14.638 -3.016 2.780 -99.200 -91.000 PHE 111 1.000 -3.414 -2.562 -2.800 -99.200 -91.000 PHE 113 1.000 1.795 1.357 1.739 -99.200 -91.000 TRP 122 1.040 7.490 4.016 20.256 -99.200 -91.000 TRP6 122 1.020 8.489 6.136 20.532 -99.200 -91.000 HIS 127 0.900 -0.465 3.481 6.008 -99.200 -91.000 PHE 129 1.000 -4.335 2.321 0.358 -99.200 -91.000 PHE 144 1.000 6.428 0.166 -10.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkqA11 GLY 1 HA2 0.01 -0.04 0.11 -0.51 4.01 3.59 2dkqA11 GLY 1 HA3 0.02 -0.09 0.22 -0.51 4.01 3.65 2dkqA11 SER 2 H 0.01 0.09 0.09 -0.55 8.46 8.10 2dkqA11 SER 2 HA 0.01 -0.01 0.30 -0.75 4.49 4.03 2dkqA11 SER 2 HB2 0.01 -0.02 -0.25 -0.04 3.95 3.65 2dkqA11 SER 2 HB3 0.01 0.19 0.33 -0.04 3.93 4.42 2dkqA11 SER 3 H 0.01 0.12 -0.05 -0.55 8.46 7.99 2dkqA11 SER 3 HA 0.00 0.11 0.72 -0.75 4.49 4.58 2dkqA11 SER 3 HB2 -0.00 -0.06 -0.05 -0.04 3.95 3.80 2dkqA11 SER 3 HB3 0.00 0.17 -0.23 -0.04 3.93 3.83 2dkqA11 GLY 4 H 0.00 0.14 0.02 -0.55 8.43 8.04 2dkqA11 GLY 4 HA2 -0.00 0.10 0.32 -0.51 4.01 3.91 2dkqA11 GLY 4 HA3 0.00 0.09 0.38 -0.51 4.01 3.97 2dkqA11 SER 5 H -0.00 0.12 0.06 -0.55 8.46 8.09 2dkqA11 SER 5 HA -0.00 0.13 0.58 -0.75 4.49 4.44 2dkqA11 SER 5 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 2dkqA11 SER 5 HB3 -0.00 -0.00 0.20 -0.04 3.93 4.09 2dkqA11 SER 6 H -0.00 0.35 0.23 -0.55 8.46 8.50 2dkqA11 SER 6 HA -0.01 0.11 0.81 -0.75 4.49 4.65 2dkqA11 SER 6 HB2 -0.01 0.00 -0.06 -0.04 3.95 3.84 2dkqA11 SER 6 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 2dkqA11 GLY 7 H -0.01 0.18 0.08 -0.55 8.43 8.13 2dkqA11 GLY 7 HA2 -0.01 0.17 0.73 -0.51 4.01 4.40 2dkqA11 GLY 7 HA3 -0.01 0.01 0.28 -0.51 4.01 3.78 2dkqA11 MET 8 H -0.01 0.18 0.18 -0.55 8.47 8.28 2dkqA11 MET 8 HA -0.01 0.21 0.97 -0.75 4.52 4.93 2dkqA11 MET 8 HB2 -0.01 0.04 0.02 -0.04 2.15 2.16 2dkqA11 MET 8 HB3 -0.01 -0.07 0.01 -0.04 2.03 1.92 2dkqA11 MET 8 HG2 -0.01 0.02 -0.03 -0.04 2.63 2.57 2dkqA11 MET 8 HG3 -0.01 0.09 -0.09 -0.04 2.56 2.52 2dkqA11 MET 8 HE3 -0.00 0.01 -0.04 -0.04 2.10 2.03 2dkqA11 SER 9 H -0.02 0.06 0.16 -0.55 8.46 8.12 2dkqA11 SER 9 HA -0.04 0.30 0.95 -0.75 4.49 4.95 2dkqA11 SER 9 HB2 -0.03 0.05 0.02 -0.04 3.95 3.95 2dkqA11 SER 9 HB3 -0.03 -0.10 0.21 -0.04 3.93 3.97 2dkqA11 THR 10 H -0.02 0.09 0.18 -0.55 8.28 7.99 2dkqA11 THR 10 HA -0.02 0.05 0.38 -0.75 4.39 4.05 2dkqA11 THR 10 HB -0.01 -0.08 0.22 -0.04 4.32 4.41 2dkqA11 THR 10 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 2dkqA11 ALA 11 H -0.04 0.06 -0.35 -0.55 8.40 7.53 2dkqA11 ALA 11 HA -0.08 0.14 0.29 -0.75 4.34 3.93 2dkqA11 ALA 11 HB3 -0.06 0.04 0.05 -0.04 1.41 1.40 2dkqA11 ALA 12 H -0.02 -0.04 -0.59 -0.55 8.40 7.20 2dkqA11 ALA 12 HA -0.01 0.05 0.34 -0.75 4.34 3.96 2dkqA11 ALA 12 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 2dkqA11 ASP 13 H -0.01 0.24 -0.00 -0.55 8.40 8.08 2dkqA11 ASP 13 HA 0.01 -0.00 0.35 -0.75 4.63 4.23 2dkqA11 ASP 13 HB2 -0.00 0.20 0.18 -0.04 2.71 3.04 2dkqA11 ASP 13 HB3 0.01 0.01 -0.02 -0.04 2.70 2.67 2dkqA11 LEU 14 H 0.00 0.23 -0.16 -0.55 8.37 7.90 2dkqA11 LEU 14 HA 0.10 -0.01 0.38 -0.75 4.35 4.07 2dkqA11 LEU 14 HB2 -0.07 0.07 0.15 -0.04 1.64 1.75 2dkqA11 LEU 14 HB3 0.15 -0.03 0.05 -0.04 1.64 1.77 2dkqA11 LEU 14 HG -0.09 0.01 0.02 -0.04 1.64 1.53 2dkqA11 LEU 14 HD13 0.04 -0.04 -0.03 -0.04 0.93 0.87 2dkqA11 LEU 14 HD23 -0.06 0.05 -0.03 -0.04 0.89 0.80 2dkqA11 LEU 15 H 0.01 0.55 -0.00 -0.55 8.37 8.37 2dkqA11 LEU 15 HA 0.09 -0.05 0.34 -0.75 4.35 3.97 2dkqA11 LEU 15 HB2 0.01 0.16 0.20 -0.04 1.64 1.97 2dkqA11 LEU 15 HB3 0.02 -0.07 0.00 -0.04 1.64 1.55 2dkqA11 LEU 15 HG -0.03 0.21 0.04 -0.04 1.64 1.82 2dkqA11 LEU 15 HD13 -0.01 -0.05 -0.13 -0.04 0.93 0.69 2dkqA11 LEU 15 HD23 0.00 -0.02 0.00 -0.04 0.89 0.84 2dkqA11 ARG 16 H 0.03 0.55 -0.24 -0.55 8.46 8.25 2dkqA11 ARG 16 HA 0.02 -0.08 0.35 -0.75 4.34 3.88 2dkqA11 ARG 16 HB2 0.02 0.23 0.18 -0.04 1.90 2.30 2dkqA11 ARG 16 HB3 0.01 -0.09 0.04 -0.04 1.80 1.73 2dkqA11 ARG 16 HG2 0.01 -0.08 0.03 -0.04 1.67 1.59 2dkqA11 ARG 16 HG3 0.01 0.19 -0.02 -0.04 1.67 1.80 2dkqA11 ARG 16 HD2 0.00 -0.08 -0.04 -0.04 3.22 3.06 2dkqA11 ARG 16 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 2dkqA11 GLN 17 H 0.05 0.37 -0.07 -0.55 8.47 8.28 2dkqA11 GLN 17 HA 0.02 -0.02 0.60 -0.75 4.36 4.20 2dkqA11 GLN 17 HB2 0.07 0.00 0.25 -0.04 2.15 2.43 2dkqA11 GLN 17 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 2dkqA11 GLN 17 HG2 0.03 0.05 0.05 -0.04 2.40 2.49 2dkqA11 GLN 17 HG3 0.02 -0.08 0.02 -0.04 2.39 2.32 2dkqA11 GLN 17 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 2dkqA11 GLN 17 HE22 0.00 -0.04 0.02 -0.04 7.69 7.64 2dkqA11 GLY 18 H 0.12 0.37 0.07 -0.55 8.43 8.45 2dkqA11 GLY 18 HA2 0.15 -0.07 0.37 -0.51 4.01 3.95 2dkqA11 GLY 18 HA3 0.03 0.12 0.41 -0.51 4.01 4.06 2dkqA11 ALA 19 H -0.30 0.20 0.16 -0.55 8.40 7.91 2dkqA11 ALA 19 HA -0.18 0.21 0.95 -0.75 4.34 4.56 2dkqA11 ALA 19 HB3 -0.63 -0.00 -0.02 -0.04 1.41 0.71 2dkqA11 ALA 20 H -0.08 0.27 0.13 -0.55 8.40 8.17 2dkqA11 ALA 20 HA -0.06 0.20 0.99 -0.75 4.34 4.72 2dkqA11 ALA 20 HB3 0.08 0.00 0.06 -0.04 1.41 1.51 2dkqA11 CYS 21 H -0.15 0.42 0.27 -0.55 8.50 8.49 2dkqA11 CYS 21 HA -0.05 0.12 0.64 -0.75 4.58 4.54 2dkqA11 CYS 21 HB2 -0.05 -0.05 0.14 -0.04 2.97 2.97 2dkqA11 CYS 21 HB3 -0.06 0.10 -0.21 -0.04 2.97 2.76 2dkqA11 SER 22 H -0.00 0.14 0.19 -0.55 8.46 8.23 2dkqA11 SER 22 HA 0.02 0.10 0.85 -0.75 4.49 4.70 2dkqA11 SER 22 HB2 0.06 -0.05 0.15 -0.04 3.95 4.07 2dkqA11 SER 22 HB3 0.10 0.11 0.02 -0.04 3.93 4.11 2dkqA11 VAL 23 H 0.13 0.57 0.33 -0.55 8.24 8.72 2dkqA11 VAL 23 HA 0.07 0.05 0.98 -0.75 4.13 4.48 2dkqA11 VAL 23 HB 0.17 -0.07 0.06 -0.04 2.12 2.25 2dkqA11 VAL 23 HG13 -0.47 -0.00 -0.20 -0.04 0.97 0.26 2dkqA11 VAL 23 HG23 0.15 0.02 -0.16 -0.04 0.95 0.92 2dkqA11 LEU 24 H 0.26 0.35 0.24 -0.55 8.37 8.67 2dkqA11 LEU 24 HA 0.20 0.16 0.92 -0.75 4.35 4.88 2dkqA11 LEU 24 HB2 0.16 -0.02 -0.06 -0.04 1.64 1.68 2dkqA11 LEU 24 HB3 0.15 0.01 0.16 -0.04 1.64 1.92 2dkqA11 LEU 24 HG 0.20 0.02 -0.14 -0.04 1.64 1.67 2dkqA11 LEU 24 HD13 -0.04 0.01 -0.52 -0.04 0.93 0.33 2dkqA11 LEU 24 HD23 0.15 -0.00 -0.15 -0.04 0.89 0.85 2dkqA11 TYR 25 H 0.28 0.56 0.25 -0.55 8.29 8.83 2dkqA11 TYR 25 HA -0.65 0.11 0.64 -0.75 4.56 3.90 2dkqA11 TYR 25 HB2 0.20 -0.03 0.02 -0.04 3.06 3.22 2dkqA11 TYR 25 HB3 0.08 0.11 0.24 -0.04 2.98 3.36 2dkqA11 TYR 25 HD2 -0.61 0.04 -0.07 -0.04 7.15 6.47 2dkqA11 TYR 25 HE2 -0.19 -0.01 -0.17 -0.04 6.85 6.44 2dkqA11 LEU 26 H -0.72 0.24 0.00 -0.55 8.37 7.35 2dkqA11 LEU 26 HA -0.67 0.12 0.45 -0.75 4.35 3.49 2dkqA11 LEU 26 HB2 -0.67 -0.14 -0.01 -0.04 1.64 0.77 2dkqA11 LEU 26 HB3 -0.98 0.09 -0.09 -0.04 1.64 0.62 2dkqA11 LEU 26 HG -0.54 0.00 -0.24 -0.04 1.64 0.83 2dkqA11 LEU 26 HD13 -0.49 0.03 -0.08 -0.04 0.93 0.36 2dkqA11 LEU 26 HD23 -1.88 0.01 -0.19 -0.04 0.89 -1.21 2dkqA11 THR 27 H -0.76 0.13 0.01 -0.55 8.28 7.11 2dkqA11 THR 27 HA -0.75 0.07 0.32 -0.75 4.39 3.28 2dkqA11 THR 27 HB -0.38 0.23 -0.34 -0.04 4.32 3.80 2dkqA11 THR 27 HG23 -0.27 -0.03 -0.23 -0.04 1.22 0.66 2dkqA11 SER 28 H -0.10 0.22 0.07 -0.55 8.46 8.10 2dkqA11 SER 28 HA -0.16 0.05 1.04 -0.75 4.49 4.65 2dkqA11 SER 28 HB2 0.10 -0.06 0.03 -0.04 3.95 3.98 2dkqA11 SER 28 HB3 -0.01 -0.00 0.09 -0.04 3.93 3.96 2dkqA11 VAL 29 H -0.17 0.20 0.18 -0.55 8.24 7.91 2dkqA11 VAL 29 HA -0.09 0.16 0.83 -0.75 4.13 4.28 2dkqA11 VAL 29 HB -0.12 -0.06 0.04 -0.04 2.12 1.94 2dkqA11 VAL 29 HG13 -0.07 0.01 -0.22 -0.04 0.97 0.64 2dkqA11 VAL 29 HG23 -0.10 0.02 -0.16 -0.04 0.95 0.67 2dkqA11 GLU 30 H -0.07 0.17 0.15 -0.55 8.60 8.31 2dkqA11 GLU 30 HA -0.10 0.05 0.50 -0.75 4.29 3.98 2dkqA11 GLU 30 HB2 -0.04 0.02 0.21 -0.04 2.09 2.24 2dkqA11 GLU 30 HB3 -0.04 -0.07 0.06 -0.04 1.99 1.89 2dkqA11 GLU 30 HG2 -0.05 0.01 0.03 -0.04 2.34 2.29 2dkqA11 GLU 30 HG3 -0.05 0.04 0.03 -0.04 2.34 2.32 2dkqA11 THR 31 H -0.11 0.31 0.38 -0.55 8.28 8.31 2dkqA11 THR 31 HA -0.07 0.10 0.89 -0.75 4.39 4.56 2dkqA11 THR 31 HB -0.08 -0.08 -0.08 -0.04 4.32 4.04 2dkqA11 THR 31 HG23 -0.11 0.05 -0.14 -0.04 1.22 0.97 2dkqA11 GLU 32 H -0.04 0.09 -0.21 -0.55 8.60 7.89 2dkqA11 GLU 32 HA -0.02 -0.18 0.54 -0.75 4.29 3.88 2dkqA11 GLU 32 HB2 0.05 0.11 0.09 -0.04 2.09 2.30 2dkqA11 GLU 32 HB3 -0.00 -0.00 0.13 -0.04 1.99 2.07 2dkqA11 GLU 32 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.31 2dkqA11 GLU 32 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 2dkqA11 SER 33 H -0.01 0.00 -0.14 -0.55 8.46 7.76 2dkqA11 SER 33 HA 0.01 0.19 0.65 -0.75 4.49 4.58 2dkqA11 SER 33 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 2dkqA11 SER 33 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.87 2dkqA11 LEU 34 H -0.03 -0.14 -0.32 -0.55 8.37 7.33 2dkqA11 LEU 34 HA -0.04 0.13 0.61 -0.75 4.35 4.29 2dkqA11 LEU 34 HB2 -0.06 -0.01 0.06 -0.04 1.64 1.59 2dkqA11 LEU 34 HB3 -0.07 -0.17 0.04 -0.04 1.64 1.40 2dkqA11 LEU 34 HG -0.04 0.02 -0.03 -0.04 1.64 1.55 2dkqA11 LEU 34 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 2dkqA11 LEU 34 HD23 -0.03 0.00 -0.16 -0.04 0.89 0.66 2dkqA11 THR 35 H -0.08 0.08 0.18 -0.55 8.28 7.91 2dkqA11 THR 35 HA -0.07 0.09 0.35 -0.75 4.39 3.99 2dkqA11 THR 35 HB -0.04 0.34 -0.12 -0.04 4.32 4.47 2dkqA11 THR 35 HG23 -0.05 -0.00 -0.16 -0.04 1.22 0.97 2dkqA11 GLY 36 H -0.08 0.19 0.10 -0.55 8.43 8.09 2dkqA11 GLY 36 HA2 -0.43 0.07 0.33 -0.51 4.01 3.47 2dkqA11 GLY 36 HA3 -0.42 0.13 0.48 -0.51 4.01 3.69 2dkqA11 PRO 37 HA -0.27 0.14 0.43 -0.51 4.44 4.23 2dkqA11 PRO 37 HB2 -0.10 0.04 0.01 -0.04 2.28 2.18 2dkqA11 PRO 37 HB3 -0.18 0.08 0.11 -0.04 2.02 1.98 2dkqA11 PRO 37 HG2 -0.18 -0.04 0.18 -0.04 2.03 1.95 2dkqA11 PRO 37 HG3 -0.20 0.11 0.11 -0.04 2.03 2.01 2dkqA11 PRO 37 HD2 -0.36 0.20 0.32 -0.04 3.68 3.80 2dkqA11 PRO 37 HD3 -0.90 0.15 0.20 -0.04 3.65 3.07 2dkqA11 GLN 38 H -0.17 0.26 0.05 -0.55 8.47 8.06 2dkqA11 GLN 38 HA -0.06 0.06 0.36 -0.75 4.36 3.96 2dkqA11 GLN 38 HB2 -0.08 0.09 0.19 -0.04 2.15 2.30 2dkqA11 GLN 38 HB3 -0.08 -0.13 0.15 -0.04 2.02 1.92 2dkqA11 GLN 38 HG2 -0.05 0.04 -0.00 -0.04 2.40 2.35 2dkqA11 GLN 38 HG3 -0.05 -0.06 -0.04 -0.04 2.39 2.21 2dkqA11 GLN 38 HE21 -0.04 0.03 0.01 -0.04 6.97 6.93 2dkqA11 GLN 38 HE22 -0.03 0.03 0.01 -0.04 7.69 7.66 2dkqA11 ALA 39 H -0.10 0.23 -0.28 -0.55 8.40 7.71 2dkqA11 ALA 39 HA -0.07 0.01 0.22 -0.75 4.34 3.74 2dkqA11 ALA 39 HB3 -0.09 0.04 -0.28 -0.04 1.41 1.04 2dkqA11 VAL 40 H -0.06 0.26 -0.68 -0.55 8.24 7.21 2dkqA11 VAL 40 HA -0.04 -0.02 0.25 -0.75 4.13 3.56 2dkqA11 VAL 40 HB 0.04 0.21 0.15 -0.04 2.12 2.48 2dkqA11 VAL 40 HG13 0.08 0.00 -0.09 -0.04 0.97 0.92 2dkqA11 VAL 40 HG23 0.13 0.00 -0.05 -0.04 0.95 0.99 2dkqA11 ALA 41 H -0.03 0.59 0.01 -0.55 8.40 8.42 2dkqA11 ALA 41 HA -0.00 -0.07 0.49 -0.75 4.34 4.00 2dkqA11 ALA 41 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 2dkqA11 ARG 42 H -0.04 0.51 -0.13 -0.55 8.46 8.25 2dkqA11 ARG 42 HA -0.03 0.01 0.29 -0.75 4.34 3.85 2dkqA11 ARG 42 HB2 -0.04 -0.04 -0.01 -0.04 1.90 1.77 2dkqA11 ARG 42 HB3 -0.06 0.14 0.07 -0.04 1.80 1.91 2dkqA11 ARG 42 HG2 -0.06 0.03 -0.31 -0.04 1.67 1.29 2dkqA11 ARG 42 HG3 -0.04 -0.02 -0.11 -0.04 1.67 1.45 2dkqA11 ARG 42 HD2 -0.04 -0.03 -0.05 -0.04 3.22 3.06 2dkqA11 ARG 42 HD3 -0.05 -0.03 -0.06 -0.04 3.22 3.04 2dkqA11 ALA 43 H -0.07 0.49 -0.22 -0.55 8.40 8.06 2dkqA11 ALA 43 HA -0.10 0.00 0.29 -0.75 4.34 3.78 2dkqA11 ALA 43 HB3 -0.13 0.05 0.05 -0.04 1.41 1.33 2dkqA11 SER 44 H -0.06 0.37 -0.20 -0.55 8.46 8.03 2dkqA11 SER 44 HA -0.05 0.03 0.42 -0.75 4.49 4.14 2dkqA11 SER 44 HB2 0.02 -0.03 -0.01 -0.04 3.95 3.89 2dkqA11 SER 44 HB3 -0.01 -0.04 0.10 -0.04 3.93 3.94 2dkqA11 SER 45 H -0.01 0.72 0.08 -0.55 8.46 8.71 2dkqA11 SER 45 HA 0.01 -0.02 0.34 -0.75 4.49 4.07 2dkqA11 SER 45 HB2 -0.01 0.11 0.09 -0.04 3.95 4.10 2dkqA11 SER 45 HB3 -0.01 -0.02 -0.04 -0.04 3.93 3.82 2dkqA11 ALA 46 H -0.03 0.64 -0.46 -0.55 8.40 8.00 2dkqA11 ALA 46 HA -0.01 -0.03 0.55 -0.75 4.34 4.11 2dkqA11 ALA 46 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 2dkqA11 ALA 47 H -0.03 0.46 0.03 -0.55 8.40 8.32 2dkqA11 ALA 47 HA -0.00 0.01 0.37 -0.75 4.34 3.96 2dkqA11 ALA 47 HB3 -0.04 -0.03 0.10 -0.04 1.41 1.40 2dkqA11 LEU 48 H 0.06 0.31 -0.33 -0.55 8.37 7.87 2dkqA11 LEU 48 HA 0.11 0.15 0.73 -0.75 4.35 4.58 2dkqA11 LEU 48 HB2 0.05 0.00 0.03 -0.04 1.64 1.69 2dkqA11 LEU 48 HB3 0.05 -0.03 0.00 -0.04 1.64 1.62 2dkqA11 LEU 48 HG 0.14 0.03 -0.06 -0.04 1.64 1.71 2dkqA11 LEU 48 HD13 0.14 -0.02 -0.16 -0.04 0.93 0.85 2dkqA11 LEU 48 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.86 2dkqA11 SER 49 H 0.03 0.33 -0.02 -0.55 8.46 8.26 2dkqA11 SER 49 HA 0.01 -0.04 0.43 -0.75 4.49 4.14 2dkqA11 SER 49 HB2 0.01 -0.05 0.29 -0.04 3.95 4.15 2dkqA11 SER 49 HB3 0.00 -0.11 0.01 -0.04 3.93 3.80 2dkqA11 CYS 50 H 0.02 0.51 0.05 -0.55 8.50 8.53 2dkqA11 CYS 50 HA 0.01 -0.04 0.49 -0.75 4.58 4.28 2dkqA11 CYS 50 HB2 0.00 0.26 0.09 -0.04 2.97 3.28 2dkqA11 CYS 50 HB3 0.01 0.02 -0.11 -0.04 2.97 2.86 2dkqA11 SER 51 H 0.01 0.14 0.17 -0.55 8.46 8.23 2dkqA11 SER 51 HA 0.03 0.10 0.30 -0.75 4.49 4.16 2dkqA11 SER 51 HB2 0.01 -0.09 0.03 -0.04 3.95 3.86 2dkqA11 SER 51 HB3 0.01 0.18 -0.18 -0.04 3.93 3.90 2dkqA11 PRO 52 HA 0.01 0.05 0.36 -0.51 4.44 4.35 2dkqA11 PRO 52 HB2 0.02 0.15 0.00 -0.04 2.28 2.42 2dkqA11 PRO 52 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 2dkqA11 PRO 52 HG2 0.02 0.06 -0.01 -0.04 2.03 2.06 2dkqA11 PRO 52 HG3 0.01 -0.02 0.07 -0.04 2.03 2.06 2dkqA11 PRO 52 HD2 0.01 0.09 0.29 -0.04 3.68 4.03 2dkqA11 PRO 52 HD3 0.01 0.04 0.21 -0.04 3.65 3.86 2dkqA11 ARG 53 H 0.03 0.02 0.14 -0.55 8.46 8.09 2dkqA11 ARG 53 HA 0.13 0.27 0.45 -0.75 4.34 4.43 2dkqA11 ARG 53 HB2 0.03 -0.11 0.11 -0.04 1.90 1.89 2dkqA11 ARG 53 HB3 0.29 0.07 0.07 -0.04 1.80 2.19 2dkqA11 ARG 53 HG2 0.08 0.27 0.15 -0.04 1.67 2.13 2dkqA11 ARG 53 HG3 -0.02 -0.13 0.13 -0.04 1.67 1.60 2dkqA11 ARG 53 HD2 -0.34 -0.02 0.04 -0.04 3.22 2.85 2dkqA11 ARG 53 HD3 -0.02 0.02 0.03 -0.04 3.22 3.20 2dkqA11 PRO 54 HA 0.05 0.03 0.40 -0.51 4.44 4.41 2dkqA11 PRO 54 HB2 -0.08 0.10 -0.11 -0.04 2.28 2.16 2dkqA11 PRO 54 HB3 -0.02 -0.01 0.05 -0.04 2.02 1.99 2dkqA11 PRO 54 HG2 -0.10 -0.02 -0.05 -0.04 2.03 1.81 2dkqA11 PRO 54 HG3 -0.09 -0.03 -0.03 -0.04 2.03 1.85 2dkqA11 PRO 54 HD2 0.31 0.12 0.24 -0.04 3.68 4.31 2dkqA11 PRO 54 HD3 0.08 0.22 0.16 -0.04 3.65 4.07 2dkqA11 THR 55 H 0.05 0.08 0.12 -0.55 8.28 7.98 2dkqA11 THR 55 HA 0.15 0.17 0.78 -0.75 4.39 4.74 2dkqA11 THR 55 HB 0.06 -0.07 0.18 -0.04 4.32 4.45 2dkqA11 THR 55 HG23 0.08 0.01 -0.01 -0.04 1.22 1.26 2dkqA11 PRO 56 HA -0.14 0.33 0.57 -0.51 4.44 4.68 2dkqA11 PRO 56 HB2 0.07 -0.11 -0.13 -0.04 2.28 2.07 2dkqA11 PRO 56 HB3 -0.16 -0.03 -0.02 -0.04 2.02 1.78 2dkqA11 PRO 56 HG2 0.22 -0.07 -0.00 -0.04 2.03 2.14 2dkqA11 PRO 56 HG3 0.56 -0.00 0.00 -0.04 2.03 2.55 2dkqA11 PRO 56 HD2 0.22 0.01 0.27 -0.04 3.68 4.14 2dkqA11 PRO 56 HD3 0.44 0.39 0.21 -0.04 3.65 4.65 2dkqA11 ALA 57 H 0.12 0.59 0.32 -0.55 8.40 8.88 2dkqA11 ALA 57 HA 0.13 0.15 0.86 -0.75 4.34 4.73 2dkqA11 ALA 57 HB3 0.22 -0.00 -0.03 -0.04 1.41 1.56 2dkqA11 VAL 58 H 0.12 0.14 0.18 -0.55 8.24 8.13 2dkqA11 VAL 58 HA 0.16 0.19 0.78 -0.75 4.13 4.50 2dkqA11 VAL 58 HB 0.09 -0.06 0.20 -0.04 2.12 2.32 2dkqA11 VAL 58 HG13 0.10 0.01 -0.11 -0.04 0.97 0.93 2dkqA11 VAL 58 HG23 0.10 0.01 -0.01 -0.04 0.95 1.02 2dkqA11 VAL 59 H 0.21 0.54 0.41 -0.55 8.24 8.85 2dkqA11 VAL 59 HA 0.11 0.14 0.89 -0.75 4.13 4.51 2dkqA11 VAL 59 HB 0.11 -0.08 -0.04 -0.04 2.12 2.07 2dkqA11 VAL 59 HG13 0.09 0.04 -0.32 -0.04 0.97 0.74 2dkqA11 VAL 59 HG23 0.43 0.06 -0.12 -0.04 0.95 1.28 2dkqA11 HIS 60 H 0.16 0.30 0.27 -0.55 8.41 8.60 2dkqA11 HIS 60 HA 0.10 0.06 0.58 -0.75 4.63 4.61 2dkqA11 HIS 60 HB2 0.02 0.03 0.12 -0.04 3.26 3.39 2dkqA11 HIS 60 HB3 -0.00 -0.09 0.07 -0.04 3.20 3.13 2dkqA11 HIS 60 HD2 0.03 -0.03 -0.08 -0.04 6.97 6.84 2dkqA11 HIS 60 HE1 -0.02 0.01 -0.12 -0.04 7.75 7.58 2dkqA11 PHE 61 H -1.12 0.19 0.18 -0.55 8.34 7.03 2dkqA11 PHE 61 HA -0.10 0.19 0.89 -0.75 4.62 4.85 2dkqA11 PHE 61 HB2 -0.14 -0.09 -0.10 -0.04 3.15 2.78 2dkqA11 PHE 61 HB3 -0.22 -0.09 0.12 -0.04 3.06 2.84 2dkqA11 PHE 61 HD2 -0.18 0.03 -0.12 -0.04 7.28 6.97 2dkqA11 PHE 61 HE2 -0.28 0.00 -0.13 -0.04 7.38 6.94 2dkqA11 PHE 61 HZ -0.15 -0.03 -0.12 -0.04 7.32 6.97 2dkqA11 LYS 62 H -0.59 0.35 0.28 -0.55 8.42 7.90 2dkqA11 LYS 62 HA -0.06 0.20 0.90 -0.75 4.32 4.60 2dkqA11 LYS 62 HB2 0.12 0.03 -0.15 -0.04 1.87 1.83 2dkqA11 LYS 62 HB3 -0.05 -0.07 0.06 -0.04 1.79 1.68 2dkqA11 LYS 62 HG2 -0.02 -0.05 -0.15 -0.04 1.46 1.20 2dkqA11 LYS 62 HG3 -0.03 0.05 -0.31 -0.04 1.46 1.13 2dkqA11 LYS 62 HD2 0.02 0.05 -0.02 -0.04 1.69 1.70 2dkqA11 LYS 62 HD3 0.08 -0.02 -0.05 -0.04 1.68 1.64 2dkqA11 LYS 62 HE2 -0.01 -0.06 -0.11 -0.04 2.99 2.77 2dkqA11 LYS 62 HE3 0.01 0.06 -0.12 -0.04 2.99 2.90 2dkqA11 VAL 63 H -0.03 0.34 0.20 -0.55 8.24 8.20 2dkqA11 VAL 63 HA -0.06 0.27 1.14 -0.75 4.13 4.73 2dkqA11 VAL 63 HB 0.29 -0.03 0.17 -0.04 2.12 2.52 2dkqA11 VAL 63 HG13 0.20 0.02 -0.09 -0.04 0.97 1.06 2dkqA11 VAL 63 HG23 0.12 -0.00 -0.16 -0.04 0.95 0.87 2dkqA11 SER 64 H 0.00 0.79 0.29 -0.55 8.46 9.00 2dkqA11 SER 64 HA 0.06 0.21 0.78 -0.75 4.49 4.79 2dkqA11 SER 64 HB2 0.00 0.00 -0.13 -0.04 3.95 3.78 2dkqA11 SER 64 HB3 0.01 -0.20 0.12 -0.04 3.93 3.82 2dkqA11 ALA 65 H 0.01 0.16 0.14 -0.55 8.40 8.17 2dkqA11 ALA 65 HA -0.01 0.17 0.41 -0.75 4.34 4.17 2dkqA11 ALA 65 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2dkqA11 GLN 66 H 0.02 0.04 -0.12 -0.55 8.47 7.87 2dkqA11 GLN 66 HA 0.06 0.05 0.36 -0.75 4.36 4.08 2dkqA11 GLN 66 HB2 0.07 -0.03 -0.10 -0.04 2.15 2.06 2dkqA11 GLN 66 HB3 0.24 0.03 -0.02 -0.04 2.02 2.23 2dkqA11 GLN 66 HG2 0.02 -0.06 0.01 -0.04 2.40 2.34 2dkqA11 GLN 66 HG3 -0.00 0.01 -0.03 -0.04 2.39 2.33 2dkqA11 GLN 66 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.88 2dkqA11 GLN 66 HE22 0.05 0.02 -0.02 -0.04 7.69 7.69 2dkqA11 GLY 67 H 0.03 0.10 -0.89 -0.55 8.43 7.13 2dkqA11 GLY 67 HA2 -0.00 0.09 0.19 -0.51 4.01 3.78 2dkqA11 GLY 67 HA3 0.03 0.29 0.76 -0.51 4.01 4.58 2dkqA11 ILE 68 H 0.04 0.36 0.13 -0.55 8.25 8.23 2dkqA11 ILE 68 HA -0.15 0.31 1.08 -0.75 4.18 4.67 2dkqA11 ILE 68 HB -0.12 -0.04 0.06 -0.04 1.89 1.75 2dkqA11 ILE 68 HG12 -0.32 0.06 0.02 -0.04 1.49 1.21 2dkqA11 ILE 68 HG13 -0.20 -0.06 -0.46 -0.04 1.21 0.45 2dkqA11 ILE 68 HG23 -0.58 0.03 -0.07 -0.04 0.93 0.26 2dkqA11 ILE 68 HD13 -0.76 -0.02 -0.09 -0.04 0.88 -0.04 2dkqA11 THR 69 H -0.17 0.43 0.25 -0.55 8.28 8.24 2dkqA11 THR 69 HA -0.03 0.23 1.00 -0.75 4.39 4.83 2dkqA11 THR 69 HB -0.05 -0.04 -0.04 -0.04 4.32 4.14 2dkqA11 THR 69 HG23 -0.10 0.01 -0.14 -0.04 1.22 0.94 2dkqA11 LEU 70 H -0.08 0.30 0.16 -0.55 8.37 8.21 2dkqA11 LEU 70 HA 0.03 0.20 0.71 -0.75 4.35 4.53 2dkqA11 LEU 70 HB2 0.14 -0.03 -0.01 -0.04 1.64 1.70 2dkqA11 LEU 70 HB3 0.17 0.01 -0.00 -0.04 1.64 1.78 2dkqA11 LEU 70 HG 0.03 -0.09 -0.64 -0.04 1.64 0.90 2dkqA11 LEU 70 HD13 0.41 0.00 -0.12 -0.04 0.93 1.18 2dkqA11 LEU 70 HD23 -0.05 0.04 0.00 -0.04 0.89 0.84 2dkqA11 THR 71 H 0.02 0.21 0.09 -0.55 8.28 8.05 2dkqA11 THR 71 HA -0.35 0.07 0.84 -0.75 4.39 4.19 2dkqA11 THR 71 HB -0.08 -0.04 0.07 -0.04 4.32 4.23 2dkqA11 THR 71 HG23 -0.18 0.03 -0.07 -0.04 1.22 0.96 2dkqA11 ASP 72 H -0.36 0.13 0.16 -0.55 8.40 7.78 2dkqA11 ASP 72 HA -0.04 0.21 1.08 -0.75 4.63 5.13 2dkqA11 ASP 72 HB2 -0.40 0.04 -0.02 -0.04 2.71 2.28 2dkqA11 ASP 72 HB3 -0.23 0.13 0.18 -0.04 2.70 2.73 2dkqA11 ASN 73 H 0.03 0.22 0.24 -0.55 8.53 8.48 2dkqA11 ASN 73 HA 0.09 0.18 0.61 -0.75 4.76 4.88 2dkqA11 ASN 73 HB2 0.04 -0.03 0.15 -0.04 2.88 3.00 2dkqA11 ASN 73 HB3 0.03 0.06 0.07 -0.04 2.79 2.92 2dkqA11 ASN 73 HD21 0.04 0.04 -0.11 -0.04 7.03 6.96 2dkqA11 ASN 73 HD22 0.02 0.03 -0.05 -0.04 7.74 7.71 2dkqA11 GLN 74 H 0.04 0.07 0.15 -0.55 8.47 8.18 2dkqA11 GLN 74 HA 0.02 0.19 0.48 -0.75 4.36 4.29 2dkqA11 GLN 74 HB2 0.05 -0.07 0.11 -0.04 2.15 2.20 2dkqA11 GLN 74 HB3 0.04 0.08 0.10 -0.04 2.02 2.20 2dkqA11 GLN 74 HG2 0.04 -0.09 0.09 -0.04 2.40 2.40 2dkqA11 GLN 74 HG3 0.05 0.04 0.09 -0.04 2.39 2.52 2dkqA11 GLN 74 HE21 0.02 -0.05 -0.11 -0.04 6.97 6.78 2dkqA11 GLN 74 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 2dkqA11 ARG 75 H 0.02 -0.08 -0.46 -0.55 8.46 7.39 2dkqA11 ARG 75 HA -0.06 0.22 0.18 -0.75 4.34 3.92 2dkqA11 ARG 75 HB2 0.06 -0.07 -0.23 -0.04 1.90 1.62 2dkqA11 ARG 75 HB3 0.22 0.01 -0.14 -0.04 1.80 1.85 2dkqA11 ARG 75 HG2 -0.03 0.14 -0.64 -0.04 1.67 1.09 2dkqA11 ARG 75 HG3 -0.02 0.25 -0.35 -0.04 1.67 1.50 2dkqA11 ARG 75 HD2 -0.12 -0.03 -0.09 -0.04 3.22 2.94 2dkqA11 ARG 75 HD3 -0.46 -0.06 -0.07 -0.04 3.22 2.60 2dkqA11 LYS 76 H 0.05 -0.12 -0.77 -0.55 8.42 7.03 2dkqA11 LYS 76 HA 0.05 0.14 0.34 -0.75 4.32 4.10 2dkqA11 LYS 76 HB2 0.09 -0.11 0.01 -0.04 1.87 1.82 2dkqA11 LYS 76 HB3 0.08 0.07 -0.06 -0.04 1.79 1.84 2dkqA11 LYS 76 HG2 0.04 0.03 0.03 -0.04 1.46 1.52 2dkqA11 LYS 76 HG3 0.04 0.06 0.00 -0.04 1.46 1.53 2dkqA11 LYS 76 HD2 0.06 -0.11 0.02 -0.04 1.69 1.62 2dkqA11 LYS 76 HD3 0.06 0.07 -0.00 -0.04 1.68 1.77 2dkqA11 LYS 76 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 2dkqA11 LYS 76 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 2dkqA11 LEU 77 H 0.15 -0.11 -0.30 -0.55 8.37 7.57 2dkqA11 LEU 77 HA 0.16 0.23 0.80 -0.75 4.35 4.78 2dkqA11 LEU 77 HB2 0.47 -0.09 -0.00 -0.04 1.64 1.98 2dkqA11 LEU 77 HB3 0.39 -0.01 -0.06 -0.04 1.64 1.91 2dkqA11 LEU 77 HG 0.26 0.05 -0.06 -0.04 1.64 1.85 2dkqA11 LEU 77 HD13 0.10 0.03 -0.03 -0.04 0.93 0.99 2dkqA11 LEU 77 HD23 0.17 -0.02 -0.20 -0.04 0.89 0.80 2dkqA11 PHE 78 H 0.15 -0.05 -0.11 -0.55 8.34 7.78 2dkqA11 PHE 78 HA 0.06 0.14 0.41 -0.75 4.62 4.48 2dkqA11 PHE 78 HB2 0.01 0.03 0.06 -0.04 3.15 3.21 2dkqA11 PHE 78 HB3 -0.01 0.09 -0.39 -0.04 3.06 2.71 2dkqA11 PHE 78 HD2 -0.18 0.02 -0.18 -0.04 7.28 6.90 2dkqA11 PHE 78 HE2 -0.51 -0.01 -0.17 -0.04 7.38 6.65 2dkqA11 PHE 78 HZ -0.09 -0.02 -0.18 -0.04 7.32 6.98 2dkqA11 PHE 79 H 0.17 0.18 0.10 -0.55 8.34 8.23 2dkqA11 PHE 79 HA -0.33 0.09 0.85 -0.75 4.62 4.48 2dkqA11 PHE 79 HB2 -0.08 0.05 0.03 -0.04 3.15 3.12 2dkqA11 PHE 79 HB3 -0.06 0.07 0.06 -0.04 3.06 3.09 2dkqA11 PHE 79 HD2 -0.09 0.09 0.09 -0.04 7.28 7.33 2dkqA11 PHE 79 HE2 -0.06 0.05 0.06 -0.04 7.38 7.39 2dkqA11 PHE 79 HZ -0.05 -0.01 0.03 -0.04 7.32 7.25 2dkqA11 ARG 80 H -1.88 0.09 0.21 -0.55 8.46 6.33 2dkqA11 ARG 80 HA -0.46 0.07 0.32 -0.75 4.34 3.52 2dkqA11 ARG 80 HB2 -0.44 0.13 0.17 -0.04 1.90 1.72 2dkqA11 ARG 80 HB3 -0.97 -0.12 0.28 -0.04 1.80 0.95 2dkqA11 ARG 80 HG2 -0.74 0.00 0.04 -0.04 1.67 0.94 2dkqA11 ARG 80 HG3 -1.29 -0.06 0.07 -0.04 1.67 0.34 2dkqA11 ARG 80 HD2 -0.11 -0.01 -0.07 -0.04 3.22 2.99 2dkqA11 ARG 80 HD3 -0.25 0.05 -0.56 -0.04 3.22 2.42 2dkqA11 ARG 81 H -0.17 0.23 0.21 -0.55 8.46 8.18 2dkqA11 ARG 81 HA -0.18 0.10 0.80 -0.75 4.34 4.30 2dkqA11 ARG 81 HB2 0.12 0.18 -0.16 -0.04 1.90 1.99 2dkqA11 ARG 81 HB3 -0.33 -0.06 0.01 -0.04 1.80 1.37 2dkqA11 ARG 81 HG2 -0.48 0.00 -0.14 -0.04 1.67 1.02 2dkqA11 ARG 81 HG3 -0.11 0.01 0.09 -0.04 1.67 1.62 2dkqA11 ARG 81 HD2 0.15 0.04 -0.03 -0.04 3.22 3.34 2dkqA11 ARG 81 HD3 0.24 -0.04 -0.07 -0.04 3.22 3.32 2dkqA11 HIS 82 H -0.18 0.18 0.12 -0.55 8.41 7.98 2dkqA11 HIS 82 HA -0.29 0.19 0.96 -0.75 4.63 4.73 2dkqA11 HIS 82 HB2 -0.15 -0.04 -0.00 -0.04 3.26 3.03 2dkqA11 HIS 82 HB3 -0.14 -0.01 0.13 -0.04 3.20 3.14 2dkqA11 HIS 82 HD2 -0.05 -0.02 -0.09 -0.04 6.97 6.76 2dkqA11 HIS 82 HE1 -0.03 -0.03 -0.31 -0.04 7.75 7.34 2dkqA11 TYR 83 H -0.18 0.40 0.25 -0.55 8.29 8.21 2dkqA11 TYR 83 HA -0.19 0.19 0.93 -0.75 4.56 4.74 2dkqA11 TYR 83 HB2 -0.00 -0.05 0.09 -0.04 3.06 3.06 2dkqA11 TYR 83 HB3 0.00 0.02 0.06 -0.04 2.98 3.03 2dkqA11 TYR 83 HD2 0.02 0.04 -0.04 -0.04 7.15 7.13 2dkqA11 TYR 83 HE2 -0.04 -0.03 -0.10 -0.04 6.85 6.65 2dkqA11 PRO 84 HA -0.11 0.21 0.55 -0.51 4.44 4.58 2dkqA11 PRO 84 HB2 -0.01 -0.15 0.09 -0.04 2.28 2.17 2dkqA11 PRO 84 HB3 -0.05 0.09 0.16 -0.04 2.02 2.17 2dkqA11 PRO 84 HG2 0.01 -0.18 0.12 -0.04 2.03 1.94 2dkqA11 PRO 84 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 2dkqA11 PRO 84 HD2 0.09 0.09 0.26 -0.04 3.68 4.08 2dkqA11 PRO 84 HD3 -0.08 0.22 0.24 -0.04 3.65 3.98 2dkqA11 VAL 85 H 0.01 0.18 0.24 -0.55 8.24 8.12 2dkqA11 VAL 85 HA 0.01 0.02 0.34 -0.75 4.13 3.75 2dkqA11 VAL 85 HB 0.01 0.19 0.05 -0.04 2.12 2.34 2dkqA11 VAL 85 HG13 0.01 -0.07 -0.01 -0.04 0.97 0.86 2dkqA11 VAL 85 HG23 -0.00 0.02 0.07 -0.04 0.95 0.99 2dkqA11 ASN 86 H 0.01 -0.05 -0.31 -0.55 8.53 7.63 2dkqA11 ASN 86 HA 0.02 0.16 0.34 -0.75 4.76 4.52 2dkqA11 ASN 86 HB2 0.01 -0.01 0.07 -0.04 2.88 2.91 2dkqA11 ASN 86 HB3 0.01 -0.11 0.05 -0.04 2.79 2.71 2dkqA11 ASN 86 HD21 0.02 0.00 -0.35 -0.04 7.03 6.66 2dkqA11 ASN 86 HD22 0.02 -0.01 -0.13 -0.04 7.74 7.58 2dkqA11 SER 87 H 0.02 0.03 -0.12 -0.55 8.46 7.85 2dkqA11 SER 87 HA 0.02 -0.02 0.34 -0.75 4.49 4.08 2dkqA11 SER 87 HB2 0.06 0.15 0.09 -0.04 3.95 4.22 2dkqA11 SER 87 HB3 0.03 -0.16 0.09 -0.04 3.93 3.85 2dkqA11 ILE 88 H 0.06 0.24 -0.48 -0.55 8.25 7.52 2dkqA11 ILE 88 HA 0.15 -0.03 0.40 -0.75 4.18 3.94 2dkqA11 ILE 88 HB 0.02 0.20 0.10 -0.04 1.89 2.17 2dkqA11 ILE 88 HG12 0.07 -0.08 -0.09 -0.04 1.49 1.34 2dkqA11 ILE 88 HG13 0.10 -0.01 -0.04 -0.04 1.21 1.21 2dkqA11 ILE 88 HG23 -0.01 -0.04 -0.21 -0.04 0.93 0.63 2dkqA11 ILE 88 HD13 -0.03 0.00 -0.08 -0.04 0.88 0.73 2dkqA11 THR 89 H 0.11 0.25 0.52 -0.55 8.28 8.62 2dkqA11 THR 89 HA 0.06 0.25 0.88 -0.75 4.39 4.82 2dkqA11 THR 89 HB 0.09 -0.08 0.07 -0.04 4.32 4.36 2dkqA11 THR 89 HG23 0.05 0.08 0.00 -0.04 1.22 1.31 2dkqA11 PHE 90 H 0.21 0.23 0.31 -0.55 8.34 8.54 2dkqA11 PHE 90 HA 0.05 0.23 0.94 -0.75 4.62 5.08 2dkqA11 PHE 90 HB2 0.03 0.04 -0.03 -0.04 3.15 3.15 2dkqA11 PHE 90 HB3 0.04 -0.05 0.12 -0.04 3.06 3.14 2dkqA11 PHE 90 HD2 0.04 0.05 -0.17 -0.04 7.28 7.16 2dkqA11 PHE 90 HE2 0.04 0.06 -0.05 -0.04 7.38 7.38 2dkqA11 PHE 90 HZ 0.03 0.03 -0.04 -0.04 7.32 7.29 2dkqA11 SER 91 H -0.61 0.24 0.03 -0.55 8.46 7.58 2dkqA11 SER 91 HA 0.24 0.06 0.68 -0.75 4.49 4.71 2dkqA11 SER 91 HB2 0.19 0.08 -0.10 -0.04 3.95 4.08 2dkqA11 SER 91 HB3 -0.01 0.01 -0.03 -0.04 3.93 3.86 2dkqA11 SER 92 H 0.20 0.41 0.18 -0.55 8.46 8.70 2dkqA11 SER 92 HA 0.03 0.03 0.60 -0.75 4.49 4.40 2dkqA11 SER 92 HB2 -0.27 0.04 -0.22 -0.04 3.95 3.45 2dkqA11 SER 92 HB3 0.17 0.05 -0.03 -0.04 3.93 4.07 2dkqA11 THR 93 H 0.09 0.07 0.10 -0.55 8.28 8.00 2dkqA11 THR 93 HA 0.23 -0.09 0.43 -0.75 4.39 4.21 2dkqA11 THR 93 HB 0.10 0.12 0.15 -0.04 4.32 4.65 2dkqA11 THR 93 HG23 0.04 -0.03 -0.01 -0.04 1.22 1.19 2dkqA11 ASP 94 H 0.15 0.36 0.35 -0.55 8.40 8.71 2dkqA11 ASP 94 HA 0.09 0.16 0.48 -0.75 4.63 4.61 2dkqA11 ASP 94 HB2 0.05 -0.07 0.08 -0.04 2.71 2.73 2dkqA11 ASP 94 HB3 0.08 0.04 -0.01 -0.04 2.70 2.77 2dkqA11 PRO 95 HA 0.06 0.15 0.40 -0.51 4.44 4.54 2dkqA11 PRO 95 HB2 0.03 0.05 -0.03 -0.04 2.28 2.29 2dkqA11 PRO 95 HB3 0.05 0.04 0.08 -0.04 2.02 2.15 2dkqA11 PRO 95 HG2 0.02 -0.02 0.09 -0.04 2.03 2.08 2dkqA11 PRO 95 HG3 0.02 0.07 0.04 -0.04 2.03 2.11 2dkqA11 PRO 95 HD2 0.04 0.04 0.15 -0.04 3.68 3.87 2dkqA11 PRO 95 HD3 0.07 0.27 0.19 -0.04 3.65 4.15 2dkqA11 GLN 96 H 0.04 0.06 -0.12 -0.55 8.47 7.90 2dkqA11 GLN 96 HA 0.03 0.16 0.47 -0.75 4.36 4.27 2dkqA11 GLN 96 HB2 0.04 -0.09 0.02 -0.04 2.15 2.08 2dkqA11 GLN 96 HB3 0.03 0.06 0.01 -0.04 2.02 2.08 2dkqA11 GLN 96 HG2 0.02 -0.06 0.05 -0.04 2.40 2.36 2dkqA11 GLN 96 HG3 0.02 0.04 0.01 -0.04 2.39 2.41 2dkqA11 GLN 96 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 2dkqA11 GLN 96 HE22 0.01 0.03 -0.06 -0.04 7.69 7.63 2dkqA11 ASP 97 H 0.05 0.00 -0.45 -0.55 8.40 7.45 2dkqA11 ASP 97 HA 0.06 0.00 0.32 -0.75 4.63 4.26 2dkqA11 ASP 97 HB2 0.04 0.06 -0.12 -0.04 2.71 2.65 2dkqA11 ASP 97 HB3 0.04 0.20 -0.05 -0.04 2.70 2.84 2dkqA11 ARG 98 H 0.06 -0.09 -0.16 -0.55 8.46 7.72 2dkqA11 ARG 98 HA 0.05 0.22 0.63 -0.75 4.34 4.49 2dkqA11 ARG 98 HB2 0.07 -0.10 -0.03 -0.04 1.90 1.80 2dkqA11 ARG 98 HB3 0.08 0.08 0.02 -0.04 1.80 1.94 2dkqA11 ARG 98 HG2 0.04 0.04 -0.01 -0.04 1.67 1.71 2dkqA11 ARG 98 HG3 0.04 0.09 -0.21 -0.04 1.67 1.54 2dkqA11 ARG 98 HD2 0.04 -0.11 -0.07 -0.04 3.22 3.03 2dkqA11 ARG 98 HD3 0.05 0.04 -0.07 -0.04 3.22 3.20 2dkqA11 ARG 99 H 0.07 0.18 0.16 -0.55 8.46 8.31 2dkqA11 ARG 99 HA 0.12 0.36 1.07 -0.75 4.34 5.14 2dkqA11 ARG 99 HB2 0.03 -0.01 0.11 -0.04 1.90 1.99 2dkqA11 ARG 99 HB3 0.05 -0.09 0.01 -0.04 1.80 1.73 2dkqA11 ARG 99 HG2 0.05 0.00 -0.20 -0.04 1.67 1.49 2dkqA11 ARG 99 HG3 0.03 -0.00 -0.04 -0.04 1.67 1.61 2dkqA11 ARG 99 HD2 0.05 -0.09 -0.15 -0.04 3.22 2.99 2dkqA11 ARG 99 HD3 0.07 0.16 -0.12 -0.04 3.22 3.30 2dkqA11 TRP 100 H 0.26 0.42 0.16 -0.55 7.97 8.26 2dkqA11 TRP 100 HA 0.00 0.19 0.77 -0.75 4.62 4.83 2dkqA11 TRP 100 HB2 0.00 0.00 -0.08 -0.04 3.23 3.11 2dkqA11 TRP 100 HB3 0.02 -0.05 0.02 -0.04 3.23 3.18 2dkqA11 TRP 100 HD1 0.02 -0.07 -0.13 -0.04 7.22 7.00 2dkqA11 TRP 100 HE1 -0.01 -0.04 -0.14 -0.04 10.20 9.97 2dkqA11 TRP 100 HE3 -0.02 -0.05 -0.09 -0.04 7.59 7.38 2dkqA11 TRP 100 HZ2 -0.04 0.07 -0.03 -0.04 7.44 7.40 2dkqA11 TRP 100 HZ3 -0.04 0.15 -0.06 -0.04 7.13 7.13 2dkqA11 TRP 100 HH2 -0.05 0.14 -0.02 -0.04 7.19 7.22 2dkqA11 THR 101 H -0.36 0.24 0.08 -0.55 8.28 7.68 2dkqA11 THR 101 HA -0.25 0.14 0.49 -0.75 4.39 4.02 2dkqA11 THR 101 HB -0.39 0.03 0.17 -0.04 4.32 4.09 2dkqA11 THR 101 HG23 -0.17 0.01 -0.14 -0.04 1.22 0.88 2dkqA11 ASN 102 H -0.25 0.60 0.47 -0.55 8.53 8.80 2dkqA11 ASN 102 HA -0.25 0.11 0.29 -0.75 4.76 4.15 2dkqA11 ASN 102 HB2 -0.03 -0.01 0.20 -0.04 2.88 2.99 2dkqA11 ASN 102 HB3 0.02 -0.13 0.09 -0.04 2.79 2.73 2dkqA11 ASN 102 HD21 0.08 -0.05 -0.08 -0.04 7.03 6.95 2dkqA11 ASN 102 HD22 0.19 0.02 -0.06 -0.04 7.74 7.84 2dkqA11 PRO 103 HA -0.09 0.17 0.41 -0.51 4.44 4.42 2dkqA11 PRO 103 HB2 0.02 0.01 0.09 -0.04 2.28 2.36 2dkqA11 PRO 103 HB3 0.03 0.10 0.13 -0.04 2.02 2.24 2dkqA11 PRO 103 HG2 0.06 -0.02 -0.01 -0.04 2.03 2.02 2dkqA11 PRO 103 HG3 0.12 0.10 0.08 -0.04 2.03 2.28 2dkqA11 PRO 103 HD2 0.11 0.01 0.19 -0.04 3.68 3.95 2dkqA11 PRO 103 HD3 0.18 0.22 0.17 -0.04 3.65 4.19 2dkqA11 ASP 104 H -0.04 -0.10 -0.80 -0.55 8.40 6.91 2dkqA11 ASP 104 HA -0.01 0.22 0.80 -0.75 4.63 4.89 2dkqA11 ASP 104 HB2 0.00 -0.08 -0.01 -0.04 2.71 2.57 2dkqA11 ASP 104 HB3 0.00 0.03 -0.01 -0.04 2.70 2.68 2dkqA11 GLY 105 H -0.07 0.04 -0.08 -0.55 8.43 7.78 2dkqA11 GLY 105 HA2 -0.08 0.09 0.20 -0.51 4.01 3.71 2dkqA11 GLY 105 HA3 -0.04 0.21 0.89 -0.51 4.01 4.56 2dkqA11 THR 106 H -0.06 -0.10 0.12 -0.55 8.28 7.70 2dkqA11 THR 106 HA -0.03 0.23 0.94 -0.75 4.39 4.78 2dkqA11 THR 106 HB 0.01 0.12 0.06 -0.04 4.32 4.46 2dkqA11 THR 106 HG23 -0.00 0.04 -0.12 -0.04 1.22 1.10 2dkqA11 THR 107 H -0.01 0.16 0.17 -0.55 8.28 8.05 2dkqA11 THR 107 HA -0.03 0.24 0.75 -0.75 4.39 4.60 2dkqA11 THR 107 HB 0.02 -0.01 -0.03 -0.04 4.32 4.26 2dkqA11 THR 107 HG23 -0.03 0.03 -0.16 -0.04 1.22 1.01 2dkqA11 SER 108 H 0.10 0.15 0.18 -0.55 8.46 8.34 2dkqA11 SER 108 HA 0.08 0.14 0.66 -0.75 4.49 4.62 2dkqA11 SER 108 HB2 0.25 0.02 -0.02 -0.04 3.95 4.16 2dkqA11 SER 108 HB3 0.15 -0.03 0.19 -0.04 3.93 4.19 2dkqA11 LYS 109 H 0.11 0.13 0.24 -0.55 8.42 8.34 2dkqA11 LYS 109 HA 0.11 0.27 0.82 -0.75 4.32 4.77 2dkqA11 LYS 109 HB2 0.06 0.09 0.12 -0.04 1.87 2.09 2dkqA11 LYS 109 HB3 0.07 -0.17 0.23 -0.04 1.79 1.88 2dkqA11 LYS 109 HG2 0.04 -0.20 -0.01 -0.04 1.46 1.25 2dkqA11 LYS 109 HG3 0.13 0.14 -0.27 -0.04 1.46 1.43 2dkqA11 LYS 109 HD2 0.07 0.10 0.08 -0.04 1.69 1.90 2dkqA11 LYS 109 HD3 0.04 -0.02 0.04 -0.04 1.68 1.70 2dkqA11 LYS 109 HE2 0.10 -0.07 0.11 -0.04 2.99 3.09 2dkqA11 LYS 109 HE3 0.09 0.01 0.17 -0.04 2.99 3.21 2dkqA11 ILE 110 H 0.13 0.34 0.30 -0.55 8.25 8.46 2dkqA11 ILE 110 HA 0.13 0.27 1.00 -0.75 4.18 4.83 2dkqA11 ILE 110 HB 0.09 -0.08 0.18 -0.04 1.89 2.04 2dkqA11 ILE 110 HG12 0.13 0.05 -0.09 -0.04 1.49 1.54 2dkqA11 ILE 110 HG13 0.17 0.04 -0.11 -0.04 1.21 1.27 2dkqA11 ILE 110 HG23 -0.01 0.02 0.03 -0.04 0.93 0.92 2dkqA11 ILE 110 HD13 0.15 -0.02 -0.29 -0.04 0.88 0.68 2dkqA11 PHE 111 H 0.07 0.90 0.43 -0.55 8.34 9.20 2dkqA11 PHE 111 HA 0.07 0.05 0.67 -0.75 4.62 4.65 2dkqA11 PHE 111 HB2 0.06 -0.03 0.00 -0.04 3.15 3.14 2dkqA11 PHE 111 HB3 0.04 -0.04 -0.37 -0.04 3.06 2.65 2dkqA11 PHE 111 HD2 0.07 0.00 -0.25 -0.04 7.28 7.06 2dkqA11 PHE 111 HE2 -0.08 0.00 -0.28 -0.04 7.38 6.98 2dkqA11 PHE 111 HZ -0.56 0.04 -0.15 -0.04 7.32 6.60 2dkqA11 GLY 112 H 0.28 0.26 0.04 -0.55 8.43 8.46 2dkqA11 GLY 112 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 2dkqA11 GLY 112 HA3 -0.03 0.15 0.47 -0.51 4.01 4.09 2dkqA11 PHE 113 H 0.14 0.27 0.20 -0.55 8.34 8.40 2dkqA11 PHE 113 HA 0.16 0.14 1.02 -0.75 4.62 5.19 2dkqA11 PHE 113 HB2 0.11 0.20 0.17 -0.04 3.15 3.59 2dkqA11 PHE 113 HB3 0.15 -0.08 0.02 -0.04 3.06 3.10 2dkqA11 PHE 113 HD2 0.13 -0.03 -0.13 -0.04 7.28 7.21 2dkqA11 PHE 113 HE2 0.02 0.02 -0.09 -0.04 7.38 7.28 2dkqA11 PHE 113 HZ -0.01 0.03 -0.09 -0.04 7.32 7.21 2dkqA11 VAL 114 H 0.27 0.70 0.32 -0.55 8.24 8.98 2dkqA11 VAL 114 HA -0.21 0.13 1.01 -0.75 4.13 4.30 2dkqA11 VAL 114 HB 0.08 -0.06 0.20 -0.04 2.12 2.29 2dkqA11 VAL 114 HG13 -0.09 -0.02 -0.26 -0.04 0.97 0.56 2dkqA11 VAL 114 HG23 0.01 0.03 -0.23 -0.04 0.95 0.72 2dkqA11 ALA 115 H -0.26 0.52 0.24 -0.55 8.40 8.35 2dkqA11 ALA 115 HA 0.04 0.30 0.84 -0.75 4.34 4.77 2dkqA11 ALA 115 HB3 0.02 0.03 -0.08 -0.04 1.41 1.34 2dkqA11 LYS 116 H -0.00 0.15 0.17 -0.55 8.42 8.17 2dkqA11 LYS 116 HA -0.07 0.00 0.58 -0.75 4.32 4.09 2dkqA11 LYS 116 HB2 -0.01 -0.07 0.08 -0.04 1.87 1.82 2dkqA11 LYS 116 HB3 -0.05 0.11 0.04 -0.04 1.79 1.85 2dkqA11 LYS 116 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.38 2dkqA11 LYS 116 HG3 -0.00 0.03 0.08 -0.04 1.46 1.54 2dkqA11 LYS 116 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 2dkqA11 LYS 116 HD3 0.00 0.08 0.01 -0.04 1.68 1.73 2dkqA11 LYS 116 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2dkqA11 LYS 116 HE3 0.02 0.08 -0.02 -0.04 2.99 3.04 2dkqA11 LYS 117 H -0.11 0.54 0.35 -0.55 8.42 8.65 2dkqA11 LYS 117 HA -0.05 0.12 0.55 -0.75 4.32 4.18 2dkqA11 LYS 117 HB2 -0.14 0.19 0.20 -0.04 1.87 2.08 2dkqA11 LYS 117 HB3 -0.22 -0.04 0.26 -0.04 1.79 1.75 2dkqA11 LYS 117 HG2 -0.09 -0.25 0.06 -0.04 1.46 1.14 2dkqA11 LYS 117 HG3 -0.07 0.06 0.04 -0.04 1.46 1.45 2dkqA11 LYS 117 HD2 -0.16 0.05 -0.00 -0.04 1.69 1.54 2dkqA11 LYS 117 HD3 -0.19 -0.08 -0.03 -0.04 1.68 1.34 2dkqA11 LYS 117 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.88 2dkqA11 LYS 117 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.88 2dkqA11 PRO 118 HA -0.02 0.11 0.37 -0.51 4.44 4.39 2dkqA11 PRO 118 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 2dkqA11 PRO 118 HB3 0.05 0.06 0.13 -0.04 2.02 2.21 2dkqA11 PRO 118 HG2 0.02 0.00 0.04 -0.04 2.03 2.05 2dkqA11 PRO 118 HG3 0.11 0.07 0.06 -0.04 2.03 2.23 2dkqA11 PRO 118 HD2 0.01 0.04 0.23 -0.04 3.68 3.91 2dkqA11 PRO 118 HD3 0.08 0.27 0.23 -0.04 3.65 4.19 2dkqA11 GLY 119 H -0.09 0.02 -0.33 -0.55 8.43 7.48 2dkqA11 GLY 119 HA2 -0.08 0.22 0.81 -0.51 4.01 4.44 2dkqA11 GLY 119 HA3 -0.10 -0.00 0.24 -0.51 4.01 3.64 2dkqA11 SER 120 H -0.26 0.04 -0.27 -0.55 8.46 7.42 2dkqA11 SER 120 HA -0.97 0.24 0.84 -0.75 4.49 3.85 2dkqA11 SER 120 HB2 -0.52 -0.03 0.07 -0.04 3.95 3.43 2dkqA11 SER 120 HB3 -1.43 -0.10 0.00 -0.04 3.93 2.37 2dkqA11 PRO 121 HA -0.10 0.15 0.41 -0.51 4.44 4.39 2dkqA11 PRO 121 HB2 0.09 0.03 0.03 -0.04 2.28 2.39 2dkqA11 PRO 121 HB3 -0.00 0.05 0.07 -0.04 2.02 2.09 2dkqA11 PRO 121 HG2 0.35 0.02 -0.02 -0.04 2.03 2.35 2dkqA11 PRO 121 HG3 0.10 0.06 0.02 -0.04 2.03 2.16 2dkqA11 PRO 121 HD2 -0.76 0.09 0.18 -0.04 3.68 3.15 2dkqA11 PRO 121 HD3 -0.21 0.22 -0.07 -0.04 3.65 3.54 2dkqA11 TRP 122 H -0.62 0.03 -0.61 -0.55 7.97 6.22 2dkqA11 TRP 122 HA -0.01 0.24 0.82 -0.75 4.62 4.92 2dkqA11 TRP 122 HB2 -0.01 0.02 0.15 -0.04 3.23 3.36 2dkqA11 TRP 122 HB3 -0.00 -0.00 -0.03 -0.04 3.23 3.15 2dkqA11 TRP 122 HD1 -0.01 0.01 -0.13 -0.04 7.22 7.05 2dkqA11 TRP 122 HE1 -0.00 -0.01 -0.06 -0.04 10.20 10.09 2dkqA11 TRP 122 HE3 0.00 -0.01 -0.04 -0.04 7.59 7.51 2dkqA11 TRP 122 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 2dkqA11 TRP 122 HZ3 0.00 0.02 0.02 -0.04 7.13 7.14 2dkqA11 TRP 122 HH2 0.00 0.02 0.03 -0.04 7.19 7.20 2dkqA11 GLU 123 H -0.25 0.38 -0.29 -0.55 8.60 7.90 2dkqA11 GLU 123 HA -0.01 0.19 0.90 -0.75 4.29 4.62 2dkqA11 GLU 123 HB2 -0.37 -0.03 0.10 -0.04 2.09 1.75 2dkqA11 GLU 123 HB3 -0.13 -0.02 -0.01 -0.04 1.99 1.79 2dkqA11 GLU 123 HG2 0.09 0.05 0.05 -0.04 2.34 2.49 2dkqA11 GLU 123 HG3 -0.16 -0.04 -0.36 -0.04 2.34 1.74 2dkqA11 ASN 124 H -0.04 0.31 0.12 -0.55 8.53 8.37 2dkqA11 ASN 124 HA -0.09 0.05 0.78 -0.75 4.76 4.75 2dkqA11 ASN 124 HB2 -0.07 0.28 -0.05 -0.04 2.88 3.00 2dkqA11 ASN 124 HB3 -0.06 -0.07 -0.10 -0.04 2.79 2.52 2dkqA11 ASN 124 HD21 -0.03 0.59 0.07 -0.04 7.03 7.61 2dkqA11 ASN 124 HD22 -0.00 -0.07 -0.04 -0.04 7.74 7.59 2dkqA11 VAL 125 H -0.17 0.73 0.22 -0.55 8.24 8.48 2dkqA11 VAL 125 HA -0.20 -0.17 0.94 -0.75 4.13 3.96 2dkqA11 VAL 125 HB -0.23 0.08 0.00 -0.04 2.12 1.94 2dkqA11 VAL 125 HG13 -0.27 0.03 -0.23 -0.04 0.97 0.45 2dkqA11 VAL 125 HG23 -0.11 0.01 -0.36 -0.04 0.95 0.46 2dkqA11 CYS 126 H -0.27 0.30 0.18 -0.55 8.50 8.17 2dkqA11 CYS 126 HA -0.47 0.14 0.91 -0.75 4.58 4.41 2dkqA11 CYS 126 HB2 -0.19 0.05 -0.20 -0.04 2.97 2.60 2dkqA11 CYS 126 HB3 -0.18 -0.10 -0.14 -0.04 2.97 2.52 2dkqA11 HIS 127 H -0.52 0.64 0.26 -0.55 8.41 8.24 2dkqA11 HIS 127 HA -0.23 0.10 0.96 -0.75 4.63 4.70 2dkqA11 HIS 127 HB2 -0.46 -0.08 0.16 -0.04 3.26 2.85 2dkqA11 HIS 127 HB3 -0.07 0.03 -0.02 -0.04 3.20 3.10 2dkqA11 HIS 127 HD2 -1.17 -0.05 -0.06 -0.04 6.97 5.64 2dkqA11 HIS 127 HE1 -0.27 -0.01 -0.17 -0.04 7.75 7.26 2dkqA11 LEU 128 H -0.25 0.30 0.12 -0.55 8.37 7.99 2dkqA11 LEU 128 HA -0.20 0.07 0.52 -0.75 4.35 3.99 2dkqA11 LEU 128 HB2 -0.28 0.12 0.23 -0.04 1.64 1.67 2dkqA11 LEU 128 HB3 -0.47 -0.34 0.15 -0.04 1.64 0.94 2dkqA11 LEU 128 HG -0.32 0.03 0.09 -0.04 1.64 1.39 2dkqA11 LEU 128 HD13 -0.13 -0.01 -0.01 -0.04 0.93 0.74 2dkqA11 LEU 128 HD23 -0.28 -0.00 -0.16 -0.04 0.89 0.41 2dkqA11 PHE 129 H -0.29 0.50 0.52 -0.55 8.34 8.52 2dkqA11 PHE 129 HA -0.25 0.08 0.78 -0.75 4.62 4.47 2dkqA11 PHE 129 HB2 -1.33 0.00 -0.15 -0.04 3.15 1.63 2dkqA11 PHE 129 HB3 -0.67 -0.14 0.04 -0.04 3.06 2.25 2dkqA11 PHE 129 HD2 -0.02 0.05 -0.35 -0.04 7.28 6.92 2dkqA11 PHE 129 HE2 0.20 -0.04 -0.15 -0.04 7.38 7.35 2dkqA11 PHE 129 HZ 0.17 -0.02 -0.12 -0.04 7.32 7.31 2dkqA11 ALA 130 H 0.23 0.36 0.32 -0.55 8.40 8.76 2dkqA11 ALA 130 HA 0.36 0.17 0.88 -0.75 4.34 4.99 2dkqA11 ALA 130 HB3 0.08 0.02 -0.05 -0.04 1.41 1.42 2dkqA11 GLU 131 H 0.24 0.30 0.25 -0.55 8.60 8.84 2dkqA11 GLU 131 HA 0.04 -0.01 0.46 -0.75 4.29 4.02 2dkqA11 GLU 131 HB2 -0.02 0.23 0.04 -0.04 2.09 2.31 2dkqA11 GLU 131 HB3 -0.05 -0.29 0.28 -0.04 1.99 1.88 2dkqA11 GLU 131 HG2 0.04 -0.05 0.20 -0.04 2.34 2.48 2dkqA11 GLU 131 HG3 0.11 -0.02 0.33 -0.04 2.34 2.71 2dkqA11 LEU 132 H 0.05 0.06 0.32 -0.55 8.37 8.26 2dkqA11 LEU 132 HA 0.10 0.17 0.71 -0.75 4.35 4.56 2dkqA11 LEU 132 HB2 0.11 -0.15 0.01 -0.04 1.64 1.57 2dkqA11 LEU 132 HB3 0.06 0.16 0.18 -0.04 1.64 1.99 2dkqA11 LEU 132 HG 0.10 0.01 -0.05 -0.04 1.64 1.65 2dkqA11 LEU 132 HD13 0.12 -0.02 -0.36 -0.04 0.93 0.63 2dkqA11 LEU 132 HD23 0.06 -0.01 -0.19 -0.04 0.89 0.72 2dkqA11 ASP 133 H 0.01 0.12 0.19 -0.55 8.40 8.18 2dkqA11 ASP 133 HA 0.02 0.22 0.71 -0.75 4.63 4.83 2dkqA11 ASP 133 HB2 0.00 0.06 0.16 -0.04 2.71 2.90 2dkqA11 ASP 133 HB3 -0.02 -0.04 0.13 -0.04 2.70 2.73 2dkqA11 PRO 134 HA -0.00 0.09 0.29 -0.51 4.44 4.31 2dkqA11 PRO 134 HB2 0.00 0.04 -0.00 -0.04 2.28 2.28 2dkqA11 PRO 134 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 2dkqA11 PRO 134 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 2dkqA11 PRO 134 HG3 0.01 0.07 0.07 -0.04 2.03 2.15 2dkqA11 PRO 134 HD2 0.01 0.04 0.25 -0.04 3.68 3.94 2dkqA11 PRO 134 HD3 0.02 0.31 0.26 -0.04 3.65 4.20 2dkqA11 ASP 135 H -0.01 0.04 -0.45 -0.55 8.40 7.43 2dkqA11 ASP 135 HA -0.02 0.12 0.44 -0.75 4.63 4.42 2dkqA11 ASP 135 HB2 -0.02 0.03 0.07 -0.04 2.71 2.75 2dkqA11 ASP 135 HB3 -0.01 -0.02 0.05 -0.04 2.70 2.67 2dkqA11 GLN 136 H -0.04 0.26 -0.49 -0.55 8.47 7.65 2dkqA11 GLN 136 HA -0.06 0.20 0.74 -0.75 4.36 4.48 2dkqA11 GLN 136 HB2 -0.09 -0.07 -0.01 -0.04 2.15 1.94 2dkqA11 GLN 136 HB3 -0.12 -0.02 -0.11 -0.04 2.02 1.72 2dkqA11 GLN 136 HG2 -0.06 0.17 -0.49 -0.04 2.40 1.97 2dkqA11 GLN 136 HG3 -0.08 -0.04 -0.17 -0.04 2.39 2.06 2dkqA11 GLN 136 HE21 -0.05 0.21 0.08 -0.04 6.97 7.17 2dkqA11 GLN 136 HE22 -0.06 -0.04 -0.00 -0.04 7.69 7.54 2dkqA11 PRO 137 HA -0.07 0.10 0.44 -0.51 4.44 4.40 2dkqA11 PRO 137 HB2 -0.06 -0.13 0.00 -0.04 2.28 2.05 2dkqA11 PRO 137 HB3 -0.04 0.15 0.09 -0.04 2.02 2.17 2dkqA11 PRO 137 HG2 -0.06 -0.19 0.09 -0.04 2.03 1.83 2dkqA11 PRO 137 HG3 -0.04 0.14 0.05 -0.04 2.03 2.14 2dkqA11 PRO 137 HD2 -0.06 0.12 0.16 -0.04 3.68 3.85 2dkqA11 PRO 137 HD3 -0.04 0.29 -0.06 -0.04 3.65 3.80 2dkqA11 ALA 138 H -0.14 0.18 0.18 -0.55 8.40 8.08 2dkqA11 ALA 138 HA -0.72 0.09 0.29 -0.75 4.34 3.23 2dkqA11 ALA 138 HB3 -0.36 0.01 0.03 -0.04 1.41 1.04 2dkqA11 GLY 139 H -0.13 0.10 -0.30 -0.55 8.43 7.56 2dkqA11 GLY 139 HA2 -0.08 -0.00 0.32 -0.51 4.01 3.74 2dkqA11 GLY 139 HA3 -0.06 0.11 0.24 -0.51 4.01 3.80 2dkqA11 ALA 140 H -0.09 0.17 -0.19 -0.55 8.40 7.73 2dkqA11 ALA 140 HA -0.03 0.01 0.30 -0.75 4.34 3.87 2dkqA11 ALA 140 HB3 -0.07 0.02 0.02 -0.04 1.41 1.34 2dkqA11 ILE 141 H -0.21 0.34 -0.54 -0.55 8.25 7.29 2dkqA11 ILE 141 HA -0.08 0.06 0.37 -0.75 4.18 3.77 2dkqA11 ILE 141 HB -0.56 0.13 0.14 -0.04 1.89 1.57 2dkqA11 ILE 141 HG12 -0.25 0.01 -0.14 -0.04 1.49 1.06 2dkqA11 ILE 141 HG13 -0.28 0.04 -0.20 -0.04 1.21 0.73 2dkqA11 ILE 141 HG23 -0.25 -0.01 -0.23 -0.04 0.93 0.40 2dkqA11 ILE 141 HD13 -0.57 -0.02 -0.14 -0.04 0.88 0.11 2dkqA11 VAL 142 H -0.23 0.44 0.05 -0.55 8.24 7.95 2dkqA11 VAL 142 HA 0.06 -0.01 0.23 -0.75 4.13 3.66 2dkqA11 VAL 142 HB 0.03 0.08 -0.09 -0.04 2.12 2.10 2dkqA11 VAL 142 HG13 0.23 -0.02 -0.22 -0.04 0.97 0.91 2dkqA11 VAL 142 HG23 -0.06 0.06 0.07 -0.04 0.95 0.98 2dkqA11 THR 143 H -0.02 0.68 -0.28 -0.55 8.28 8.11 2dkqA11 THR 143 HA -0.03 -0.00 0.38 -0.75 4.39 3.99 2dkqA11 THR 143 HB 0.02 0.09 0.03 -0.04 4.32 4.41 2dkqA11 THR 143 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 2dkqA11 PHE 144 H 0.13 0.54 -0.10 -0.55 8.34 8.36 2dkqA11 PHE 144 HA -0.03 -0.04 0.38 -0.75 4.62 4.17 2dkqA11 PHE 144 HB2 -0.04 0.06 0.19 -0.04 3.15 3.32 2dkqA11 PHE 144 HB3 -0.03 0.11 0.20 -0.04 3.06 3.29 2dkqA11 PHE 144 HD2 -0.02 0.01 -0.12 -0.04 7.28 7.12 2dkqA11 PHE 144 HE2 -0.02 0.03 -0.03 -0.04 7.38 7.33 2dkqA11 PHE 144 HZ -0.01 0.02 -0.03 -0.04 7.32 7.25 2dkqA11 ILE 145 H 0.12 0.52 -0.40 -0.55 8.25 7.93 2dkqA11 ILE 145 HA 0.01 0.02 0.41 -0.75 4.18 3.87 2dkqA11 ILE 145 HB 0.01 0.22 0.20 -0.04 1.89 2.28 2dkqA11 ILE 145 HG12 0.06 -0.01 -0.05 -0.04 1.49 1.45 2dkqA11 ILE 145 HG13 0.18 0.12 -0.09 -0.04 1.21 1.37 2dkqA11 ILE 145 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.65 2dkqA11 ILE 145 HD13 0.08 -0.04 -0.16 -0.04 0.88 0.72 2dkqA11 THR 146 H -0.05 0.53 0.13 -0.55 8.28 8.33 2dkqA11 THR 146 HA -0.08 -0.10 0.37 -0.75 4.39 3.82 2dkqA11 THR 146 HB -0.11 -0.04 0.06 -0.04 4.32 4.19 2dkqA11 THR 146 HG23 -0.16 -0.01 0.15 -0.04 1.22 1.15 2dkqA11 LYS 147 H -0.11 0.52 -0.58 -0.55 8.42 7.70 2dkqA11 LYS 147 HA -0.10 -0.08 0.38 -0.75 4.32 3.76 2dkqA11 LYS 147 HB2 -0.24 0.19 0.15 -0.04 1.87 1.93 2dkqA11 LYS 147 HB3 -0.18 -0.08 -0.00 -0.04 1.79 1.49 2dkqA11 LYS 147 HG2 -0.07 0.08 0.00 -0.04 1.46 1.44 2dkqA11 LYS 147 HG3 -0.06 -0.09 -0.17 -0.04 1.46 1.10 2dkqA11 LYS 147 HD2 -0.07 -0.06 0.06 -0.04 1.69 1.58 2dkqA11 LYS 147 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.53 2dkqA11 LYS 147 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2dkqA11 LYS 147 HE3 -0.07 0.01 0.03 -0.04 2.99 2.91 2dkqA11 VAL 148 H -0.27 0.50 -0.03 -0.55 8.24 7.89 2dkqA11 VAL 148 HA -0.15 0.02 0.77 -0.75 4.13 4.02 2dkqA11 VAL 148 HB -0.37 -0.06 0.09 -0.04 2.12 1.73 2dkqA11 VAL 148 HG13 -0.29 0.10 0.12 -0.04 0.97 0.87 2dkqA11 VAL 148 HG23 -0.11 -0.02 -0.07 -0.04 0.95 0.70 2dkqA11 LEU 149 H -0.13 0.51 0.19 -0.55 8.37 8.39 2dkqA11 LEU 149 HA -0.05 0.03 0.36 -0.75 4.35 3.93 2dkqA11 LEU 149 HB2 -0.07 -0.01 -0.16 -0.04 1.64 1.37 2dkqA11 LEU 149 HB3 -0.04 0.13 -0.08 -0.04 1.64 1.61 2dkqA11 LEU 149 HG -0.06 -0.09 -0.05 -0.04 1.64 1.40 2dkqA11 LEU 149 HD13 -0.03 0.01 0.05 -0.04 0.93 0.93 2dkqA11 LEU 149 HD23 -0.05 0.03 0.06 -0.04 0.89 0.88 2dkqA11 LEU 150 H -0.07 -0.01 -0.05 -0.55 8.37 7.70 2dkqA11 LEU 150 HA -0.02 0.09 0.42 -0.75 4.35 4.08 2dkqA11 LEU 150 HB2 -0.07 -0.03 0.23 -0.04 1.64 1.73 2dkqA11 LEU 150 HB3 -0.04 -0.04 -0.09 -0.04 1.64 1.43 2dkqA11 LEU 150 HG -0.02 0.10 0.10 -0.04 1.64 1.79 2dkqA11 LEU 150 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.69 2dkqA11 LEU 150 HD23 -0.08 -0.04 0.07 -0.04 0.89 0.80 2dkqA11 GLY 151 H -0.07 0.39 -0.46 -0.55 8.43 7.75 2dkqA11 GLY 151 HA2 -0.06 0.12 0.40 -0.51 4.01 3.96 2dkqA11 GLY 151 HA3 -0.05 0.01 0.27 -0.51 4.01 3.74 2dkqA11 GLN 152 H -0.04 0.11 0.05 -0.55 8.47 8.05 2dkqA11 GLN 152 HA -0.02 0.11 0.27 -0.75 4.36 3.97 2dkqA11 GLN 152 HB2 -0.03 -0.10 0.13 -0.04 2.15 2.11 2dkqA11 GLN 152 HB3 -0.02 0.03 -0.06 -0.04 2.02 1.93 2dkqA11 GLN 152 HG2 -0.02 -0.02 -0.02 -0.04 2.40 2.30 2dkqA11 GLN 152 HG3 -0.02 0.06 0.00 -0.04 2.39 2.39 2dkqA11 GLN 152 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 2dkqA11 GLN 152 HE22 -0.03 -0.00 -0.06 -0.04 7.69 7.55 2dkqA11 ARG 153 H -0.02 -0.03 -0.13 -0.55 8.46 7.73 2dkqA11 ARG 153 HA -0.01 0.01 0.29 -0.75 4.34 3.87 2dkqA11 ARG 153 HB2 -0.02 -0.07 0.07 -0.04 1.90 1.83 2dkqA11 ARG 153 HB3 -0.01 0.02 -0.06 -0.04 1.80 1.71 2dkqA11 ARG 153 HG2 -0.01 0.06 0.04 -0.04 1.67 1.71 2dkqA11 ARG 153 HG3 -0.02 -0.05 0.03 -0.04 1.67 1.59 2dkqA11 ARG 153 HD2 -0.01 0.05 0.01 -0.04 3.22 3.23 2dkqA11 ARG 153 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 2dkqA11 LYS 154 H -0.02 -0.02 -0.34 -0.55 8.42 7.48 2dkqA11 LYS 154 HA -0.01 -0.16 0.34 -0.75 4.32 3.74 2dkqA11 LYS 154 HB2 -0.02 0.54 0.25 -0.04 1.87 2.60 2dkqA11 LYS 154 HB3 -0.01 -0.10 0.01 -0.04 1.79 1.65 2dkqA11 LYS 154 HG2 -0.02 -0.10 0.04 -0.04 1.46 1.34 2dkqA11 LYS 154 HG3 -0.02 -0.20 0.06 -0.04 1.46 1.25 2dkqA11 LYS 154 HD2 -0.03 -0.13 0.02 -0.04 1.69 1.51 2dkqA11 LYS 154 HD3 -0.03 0.29 -0.07 -0.04 1.68 1.83 2dkqA11 LYS 154 HE2 -0.02 0.19 0.03 -0.04 2.99 3.15 2dkqA11 LYS 154 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.90 2dkqA11 SER 155 H -0.00 0.04 0.15 -0.55 8.46 8.10 2dkqA11 SER 155 HA 0.00 0.20 0.97 -0.75 4.49 4.91 2dkqA11 SER 155 HB2 -0.00 -0.07 0.23 -0.04 3.95 4.07 2dkqA11 SER 155 HB3 0.00 -0.05 0.09 -0.04 3.93 3.93 2dkqA11 GLY 156 H 0.00 0.28 0.06 -0.55 8.43 8.23 2dkqA11 GLY 156 HA2 0.01 0.02 0.39 -0.51 4.01 3.91 2dkqA11 GLY 156 HA3 0.01 0.01 0.38 -0.51 4.01 3.89 2dkqA11 PRO 157 HA 0.00 0.12 0.35 -0.51 4.44 4.40 2dkqA11 PRO 157 HB2 0.00 -0.03 -0.00 -0.04 2.28 2.21 2dkqA11 PRO 157 HB3 -0.00 0.02 0.04 -0.04 2.02 2.04 2dkqA11 PRO 157 HG2 0.00 -0.03 0.04 -0.04 2.03 2.00 2dkqA11 PRO 157 HG3 -0.00 0.18 0.04 -0.04 2.03 2.20 2dkqA11 PRO 157 HD2 0.01 0.08 0.17 -0.04 3.68 3.89 2dkqA11 PRO 157 HD3 -0.00 0.18 -0.08 -0.04 3.65 3.71 2dkqA11 SER 158 H 0.01 0.07 -0.35 -0.55 8.46 7.64 2dkqA11 SER 158 HA 0.01 -0.01 0.21 -0.75 4.49 3.95 2dkqA11 SER 158 HB2 0.01 0.01 -0.05 -0.04 3.95 3.88 2dkqA11 SER 158 HB3 0.01 0.13 -0.16 -0.04 3.93 3.86 2dkqA11 SER 159 H 0.01 0.07 -0.49 -0.55 8.46 7.50 2dkqA11 SER 159 HA 0.01 0.12 0.94 -0.75 4.49 4.80 2dkqA11 SER 159 HB2 0.00 0.16 -0.06 -0.04 3.95 4.02 2dkqA11 SER 159 HB3 0.00 -0.04 -0.01 -0.04 3.93 3.84 2dkqA11 GLY 160 H 0.01 0.16 0.02 -0.55 8.43 8.07 2dkqA11 GLY 160 HA2 0.01 0.10 0.23 -0.51 4.01 3.85 2dkqA11 GLY 160 HA3 0.01 0.09 0.15 -0.51 4.01 3.75