============================================================================= 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 -7.873 5.223 3.912 -99.200 -91.000 HIS 60 0.900 -1.531 9.971 -7.107 -99.200 -91.000 PHE 61 1.000 -0.370 3.079 -3.963 -99.200 -91.000 PHE 78 1.000 -5.159 9.617 2.293 -99.200 -91.000 PHE 79 1.000 -4.039 18.287 0.557 -99.200 -91.000 HIS 82 0.900 6.270 11.737 -0.945 -99.200 -91.000 TYR 83 0.840 2.802 7.173 4.492 -99.200 -91.000 PHE 90 1.000 5.631 -7.900 4.311 -99.200 -91.000 TRP 100 1.040 -14.132 -2.802 0.364 -99.200 -91.000 TRP6 100 1.020 -14.880 -2.648 2.596 -99.200 -91.000 PHE 111 1.000 -3.376 -2.235 -2.886 -99.200 -91.000 PHE 113 1.000 1.706 1.595 2.074 -99.200 -91.000 TRP 122 1.040 8.597 4.727 19.479 -99.200 -91.000 TRP6 122 1.020 9.930 6.674 19.471 -99.200 -91.000 HIS 127 0.900 -0.560 3.345 6.083 -99.200 -91.000 PHE 129 1.000 -4.627 2.590 0.609 -99.200 -91.000 PHE 144 1.000 6.361 0.273 -10.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkqA2 GLY 1 HA2 0.00 -0.04 0.19 -0.51 4.01 3.65 2dkqA2 GLY 1 HA3 0.00 -0.08 0.16 -0.51 4.01 3.58 2dkqA2 SER 2 H 0.00 0.06 0.07 -0.55 8.46 8.05 2dkqA2 SER 2 HA 0.00 -0.03 0.34 -0.75 4.49 4.05 2dkqA2 SER 2 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 2dkqA2 SER 2 HB3 -0.00 -0.02 0.13 -0.04 3.93 4.00 2dkqA2 SER 3 H -0.00 0.04 0.15 -0.55 8.46 8.10 2dkqA2 SER 3 HA -0.00 0.23 0.71 -0.75 4.49 4.68 2dkqA2 SER 3 HB2 -0.00 0.04 0.05 -0.04 3.95 4.00 2dkqA2 SER 3 HB3 -0.00 -0.02 -0.06 -0.04 3.93 3.81 2dkqA2 GLY 4 H -0.00 0.15 0.07 -0.55 8.43 8.11 2dkqA2 GLY 4 HA2 -0.00 0.12 0.46 -0.51 4.01 4.07 2dkqA2 GLY 4 HA3 -0.00 0.02 0.36 -0.51 4.01 3.88 2dkqA2 SER 5 H -0.00 0.46 0.07 -0.55 8.46 8.44 2dkqA2 SER 5 HA -0.00 0.15 0.86 -0.75 4.49 4.75 2dkqA2 SER 5 HB2 -0.00 -0.01 -0.20 -0.04 3.95 3.70 2dkqA2 SER 5 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 2dkqA2 SER 6 H -0.00 0.23 -0.08 -0.55 8.46 8.07 2dkqA2 SER 6 HA -0.00 0.06 0.32 -0.75 4.49 4.11 2dkqA2 SER 6 HB2 -0.00 -0.05 0.12 -0.04 3.95 3.97 2dkqA2 SER 6 HB3 -0.00 0.03 -0.00 -0.04 3.93 3.91 2dkqA2 GLY 7 H -0.00 0.09 -0.21 -0.55 8.43 7.77 2dkqA2 GLY 7 HA2 -0.01 0.07 0.59 -0.51 4.01 4.15 2dkqA2 GLY 7 HA3 -0.01 0.02 0.33 -0.51 4.01 3.85 2dkqA2 MET 8 H -0.01 0.42 0.10 -0.55 8.47 8.44 2dkqA2 MET 8 HA -0.02 0.18 0.80 -0.75 4.52 4.73 2dkqA2 MET 8 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.14 2dkqA2 MET 8 HB3 -0.01 0.15 0.03 -0.04 2.03 2.16 2dkqA2 MET 8 HG2 -0.01 0.13 0.14 -0.04 2.63 2.84 2dkqA2 MET 8 HG3 -0.01 -0.03 -0.11 -0.04 2.56 2.37 2dkqA2 MET 8 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.02 2dkqA2 SER 9 H -0.02 0.06 0.07 -0.55 8.46 8.03 2dkqA2 SER 9 HA -0.03 0.31 0.83 -0.75 4.49 4.85 2dkqA2 SER 9 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.00 2dkqA2 SER 9 HB3 -0.02 -0.01 0.23 -0.04 3.93 4.10 2dkqA2 THR 10 H -0.03 0.25 -0.60 -0.55 8.28 7.35 2dkqA2 THR 10 HA -0.02 0.16 0.92 -0.75 4.39 4.69 2dkqA2 THR 10 HB -0.02 -0.14 0.02 -0.04 4.32 4.14 2dkqA2 THR 10 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 2dkqA2 ALA 11 H -0.04 0.25 0.02 -0.55 8.40 8.09 2dkqA2 ALA 11 HA -0.09 0.20 0.51 -0.75 4.34 4.21 2dkqA2 ALA 11 HB3 -0.06 0.08 0.09 -0.04 1.41 1.49 2dkqA2 ALA 12 H -0.03 0.10 0.05 -0.55 8.40 7.97 2dkqA2 ALA 12 HA -0.02 0.06 0.37 -0.75 4.34 4.00 2dkqA2 ALA 12 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2dkqA2 ASP 13 H -0.02 0.01 -0.39 -0.55 8.40 7.46 2dkqA2 ASP 13 HA 0.00 0.05 0.32 -0.75 4.63 4.25 2dkqA2 ASP 13 HB2 -0.01 0.03 0.00 -0.04 2.71 2.69 2dkqA2 ASP 13 HB3 0.00 0.08 -0.08 -0.04 2.70 2.66 2dkqA2 LEU 14 H -0.03 0.25 -0.26 -0.55 8.37 7.78 2dkqA2 LEU 14 HA 0.04 0.01 0.33 -0.75 4.35 3.97 2dkqA2 LEU 14 HB2 -0.14 0.21 0.23 -0.04 1.64 1.90 2dkqA2 LEU 14 HB3 -0.28 -0.02 0.01 -0.04 1.64 1.31 2dkqA2 LEU 14 HG -0.07 -0.02 0.07 -0.04 1.64 1.58 2dkqA2 LEU 14 HD13 -0.21 -0.01 -0.04 -0.04 0.93 0.63 2dkqA2 LEU 14 HD23 -0.33 -0.01 0.01 -0.04 0.89 0.52 2dkqA2 LEU 15 H -0.02 0.39 -0.11 -0.55 8.37 8.08 2dkqA2 LEU 15 HA 0.10 -0.04 0.38 -0.75 4.35 4.04 2dkqA2 LEU 15 HB2 0.01 0.22 0.18 -0.04 1.64 2.01 2dkqA2 LEU 15 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 2dkqA2 LEU 15 HG -0.03 0.12 0.08 -0.04 1.64 1.77 2dkqA2 LEU 15 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 2dkqA2 LEU 15 HD23 0.02 -0.01 0.07 -0.04 0.89 0.93 2dkqA2 ARG 16 H 0.03 0.30 -0.16 -0.55 8.46 8.08 2dkqA2 ARG 16 HA 0.03 -0.07 0.34 -0.75 4.34 3.88 2dkqA2 ARG 16 HB2 0.03 0.23 0.16 -0.04 1.90 2.28 2dkqA2 ARG 16 HB3 0.02 -0.07 0.04 -0.04 1.80 1.75 2dkqA2 ARG 16 HG2 0.01 -0.07 0.08 -0.04 1.67 1.65 2dkqA2 ARG 16 HG3 0.01 0.10 0.09 -0.04 1.67 1.83 2dkqA2 ARG 16 HD2 0.01 -0.04 0.01 -0.04 3.22 3.15 2dkqA2 ARG 16 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2dkqA2 GLN 17 H 0.07 0.43 -0.21 -0.55 8.47 8.22 2dkqA2 GLN 17 HA 0.04 -0.07 0.50 -0.75 4.36 4.08 2dkqA2 GLN 17 HB2 0.17 0.04 0.16 -0.04 2.15 2.48 2dkqA2 GLN 17 HB3 0.07 -0.06 0.05 -0.04 2.02 2.04 2dkqA2 GLN 17 HG2 0.04 -0.08 0.02 -0.04 2.40 2.35 2dkqA2 GLN 17 HG3 0.06 0.15 0.05 -0.04 2.39 2.61 2dkqA2 GLN 17 HE21 0.04 -0.02 -0.15 -0.04 6.97 6.79 2dkqA2 GLN 17 HE22 0.04 -0.04 -0.04 -0.04 7.69 7.62 2dkqA2 GLY 18 H 0.19 0.31 0.02 -0.55 8.43 8.40 2dkqA2 GLY 18 HA2 0.14 -0.08 0.45 -0.51 4.01 4.01 2dkqA2 GLY 18 HA3 0.03 0.04 0.37 -0.51 4.01 3.95 2dkqA2 ALA 19 H -0.21 0.22 0.19 -0.55 8.40 8.05 2dkqA2 ALA 19 HA -0.26 0.22 0.96 -0.75 4.34 4.49 2dkqA2 ALA 19 HB3 -0.97 0.00 -0.01 -0.04 1.41 0.39 2dkqA2 ALA 20 H -0.10 0.28 0.12 -0.55 8.40 8.15 2dkqA2 ALA 20 HA -0.06 0.22 0.94 -0.75 4.34 4.69 2dkqA2 ALA 20 HB3 0.05 -0.00 0.03 -0.04 1.41 1.45 2dkqA2 CYS 21 H -0.04 0.58 0.32 -0.55 8.50 8.81 2dkqA2 CYS 21 HA 0.03 0.11 0.60 -0.75 4.58 4.57 2dkqA2 CYS 21 HB2 -0.01 -0.09 0.19 -0.04 2.97 3.03 2dkqA2 CYS 21 HB3 -0.03 0.12 -0.15 -0.04 2.97 2.87 2dkqA2 SER 22 H 0.04 0.13 0.22 -0.55 8.46 8.30 2dkqA2 SER 22 HA 0.10 0.17 1.00 -0.75 4.49 5.01 2dkqA2 SER 22 HB2 0.07 -0.06 0.15 -0.04 3.95 4.07 2dkqA2 SER 22 HB3 0.10 0.11 0.13 -0.04 3.93 4.23 2dkqA2 VAL 23 H 0.18 0.46 0.28 -0.55 8.24 8.61 2dkqA2 VAL 23 HA 0.13 0.08 0.99 -0.75 4.13 4.58 2dkqA2 VAL 23 HB 0.29 -0.04 0.01 -0.04 2.12 2.34 2dkqA2 VAL 23 HG13 -0.26 -0.01 -0.29 -0.04 0.97 0.37 2dkqA2 VAL 23 HG23 0.31 0.01 -0.26 -0.04 0.95 0.96 2dkqA2 LEU 24 H 0.29 0.40 0.25 -0.55 8.37 8.76 2dkqA2 LEU 24 HA 0.18 0.17 0.88 -0.75 4.35 4.82 2dkqA2 LEU 24 HB2 0.16 0.01 -0.07 -0.04 1.64 1.70 2dkqA2 LEU 24 HB3 0.13 -0.07 0.18 -0.04 1.64 1.85 2dkqA2 LEU 24 HG 0.20 0.02 -0.15 -0.04 1.64 1.67 2dkqA2 LEU 24 HD13 -0.15 -0.01 -0.44 -0.04 0.93 0.29 2dkqA2 LEU 24 HD23 0.13 0.00 -0.16 -0.04 0.89 0.82 2dkqA2 TYR 25 H 0.20 0.61 0.27 -0.55 8.29 8.81 2dkqA2 TYR 25 HA -0.98 0.09 0.68 -0.75 4.56 3.59 2dkqA2 TYR 25 HB2 0.09 -0.04 0.03 -0.04 3.06 3.10 2dkqA2 TYR 25 HB3 0.00 0.04 0.25 -0.04 2.98 3.24 2dkqA2 TYR 25 HD2 -0.63 0.04 -0.03 -0.04 7.15 6.49 2dkqA2 TYR 25 HE2 -0.14 0.00 -0.19 -0.04 6.85 6.49 2dkqA2 LEU 26 H -0.63 0.30 0.18 -0.55 8.37 7.67 2dkqA2 LEU 26 HA -0.75 0.10 0.41 -0.75 4.35 3.35 2dkqA2 LEU 26 HB2 -0.56 -0.13 -0.07 -0.04 1.64 0.84 2dkqA2 LEU 26 HB3 -0.90 0.06 -0.11 -0.04 1.64 0.65 2dkqA2 LEU 26 HG -0.48 -0.01 -0.26 -0.04 1.64 0.85 2dkqA2 LEU 26 HD13 -0.33 0.01 -0.16 -0.04 0.93 0.40 2dkqA2 LEU 26 HD23 -1.69 0.01 -0.21 -0.04 0.89 -1.03 2dkqA2 THR 27 H -0.56 0.23 0.14 -0.55 8.28 7.54 2dkqA2 THR 27 HA -0.65 0.15 0.37 -0.75 4.39 3.51 2dkqA2 THR 27 HB -0.33 0.22 -0.21 -0.04 4.32 3.95 2dkqA2 THR 27 HG23 -0.23 -0.03 -0.23 -0.04 1.22 0.68 2dkqA2 SER 28 H -0.10 0.28 0.10 -0.55 8.46 8.19 2dkqA2 SER 28 HA -0.03 0.06 0.96 -0.75 4.49 4.73 2dkqA2 SER 28 HB2 0.10 -0.00 0.05 -0.04 3.95 4.06 2dkqA2 SER 28 HB3 0.12 0.08 -0.03 -0.04 3.93 4.06 2dkqA2 VAL 29 H -0.07 0.25 0.19 -0.55 8.24 8.06 2dkqA2 VAL 29 HA -0.03 0.21 0.97 -0.75 4.13 4.52 2dkqA2 VAL 29 HB -0.06 -0.06 0.00 -0.04 2.12 1.96 2dkqA2 VAL 29 HG13 -0.03 0.05 -0.03 -0.04 0.97 0.91 2dkqA2 VAL 29 HG23 -0.05 0.02 -0.14 -0.04 0.95 0.74 2dkqA2 GLU 30 H -0.02 0.17 0.17 -0.55 8.60 8.37 2dkqA2 GLU 30 HA -0.04 0.09 0.64 -0.75 4.29 4.23 2dkqA2 GLU 30 HB2 -0.01 0.03 0.22 -0.04 2.09 2.29 2dkqA2 GLU 30 HB3 -0.01 -0.07 0.08 -0.04 1.99 1.95 2dkqA2 GLU 30 HG2 -0.01 0.01 0.06 -0.04 2.34 2.37 2dkqA2 GLU 30 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 2dkqA2 THR 31 H -0.06 0.35 0.34 -0.55 8.28 8.36 2dkqA2 THR 31 HA -0.04 0.13 0.93 -0.75 4.39 4.66 2dkqA2 THR 31 HB -0.05 -0.04 0.05 -0.04 4.32 4.24 2dkqA2 THR 31 HG23 -0.07 0.03 -0.16 -0.04 1.22 0.98 2dkqA2 GLU 32 H -0.02 0.08 -0.08 -0.55 8.60 8.04 2dkqA2 GLU 32 HA -0.00 -0.19 0.55 -0.75 4.29 3.89 2dkqA2 GLU 32 HB2 0.04 0.09 0.04 -0.04 2.09 2.22 2dkqA2 GLU 32 HB3 0.03 -0.00 0.17 -0.04 1.99 2.14 2dkqA2 GLU 32 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 2dkqA2 GLU 32 HG3 0.01 -0.10 0.05 -0.04 2.34 2.26 2dkqA2 SER 33 H -0.01 -0.03 -0.22 -0.55 8.46 7.66 2dkqA2 SER 33 HA 0.00 0.20 0.69 -0.75 4.49 4.62 2dkqA2 SER 33 HB2 -0.01 0.01 -0.05 -0.04 3.95 3.87 2dkqA2 SER 33 HB3 0.00 0.03 0.04 -0.04 3.93 3.95 2dkqA2 LEU 34 H -0.02 -0.17 -0.27 -0.55 8.37 7.36 2dkqA2 LEU 34 HA -0.04 0.08 0.54 -0.75 4.35 4.19 2dkqA2 LEU 34 HB2 -0.04 -0.07 0.14 -0.04 1.64 1.63 2dkqA2 LEU 34 HB3 -0.04 -0.10 -0.05 -0.04 1.64 1.41 2dkqA2 LEU 34 HG -0.03 0.02 -0.02 -0.04 1.64 1.58 2dkqA2 LEU 34 HD13 -0.03 -0.01 -0.28 -0.04 0.93 0.56 2dkqA2 LEU 34 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.67 2dkqA2 THR 35 H -0.07 0.14 0.20 -0.55 8.28 8.01 2dkqA2 THR 35 HA -0.08 0.10 0.43 -0.75 4.39 4.09 2dkqA2 THR 35 HB -0.06 0.31 -0.15 -0.04 4.32 4.39 2dkqA2 THR 35 HG23 -0.08 -0.00 -0.15 -0.04 1.22 0.95 2dkqA2 GLY 36 H -0.23 0.22 0.13 -0.55 8.43 7.99 2dkqA2 GLY 36 HA2 -1.30 0.11 0.34 -0.51 4.01 2.65 2dkqA2 GLY 36 HA3 -0.52 0.14 0.41 -0.51 4.01 3.53 2dkqA2 PRO 37 HA 0.17 0.08 0.39 -0.51 4.44 4.57 2dkqA2 PRO 37 HB2 0.04 0.04 0.08 -0.04 2.28 2.40 2dkqA2 PRO 37 HB3 0.16 0.06 0.12 -0.04 2.02 2.32 2dkqA2 PRO 37 HG2 -0.07 0.06 0.02 -0.04 2.03 2.00 2dkqA2 PRO 37 HG3 -0.03 0.09 0.07 -0.04 2.03 2.12 2dkqA2 PRO 37 HD2 -0.29 0.13 0.23 -0.04 3.68 3.71 2dkqA2 PRO 37 HD3 -0.52 0.15 0.19 -0.04 3.65 3.43 2dkqA2 GLN 38 H -0.13 0.35 -0.46 -0.55 8.47 7.68 2dkqA2 GLN 38 HA -0.02 0.14 0.64 -0.75 4.36 4.37 2dkqA2 GLN 38 HB2 -0.08 0.23 0.20 -0.04 2.15 2.47 2dkqA2 GLN 38 HB3 -0.04 -0.05 -0.00 -0.04 2.02 1.88 2dkqA2 GLN 38 HG2 -0.03 0.01 0.01 -0.04 2.40 2.35 2dkqA2 GLN 38 HG3 -0.04 -0.02 -0.06 -0.04 2.39 2.24 2dkqA2 GLN 38 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.89 2dkqA2 GLN 38 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.63 2dkqA2 ALA 39 H -0.07 0.56 -0.10 -0.55 8.40 8.24 2dkqA2 ALA 39 HA -0.04 0.05 0.32 -0.75 4.34 3.91 2dkqA2 ALA 39 HB3 -0.05 0.06 -0.22 -0.04 1.41 1.16 2dkqA2 VAL 40 H 0.04 0.33 -0.28 -0.55 8.24 7.79 2dkqA2 VAL 40 HA 0.01 0.02 0.20 -0.75 4.13 3.60 2dkqA2 VAL 40 HB 0.13 0.07 -0.09 -0.04 2.12 2.20 2dkqA2 VAL 40 HG13 0.08 0.03 -0.20 -0.04 0.97 0.84 2dkqA2 VAL 40 HG23 0.22 -0.01 -0.16 -0.04 0.95 0.96 2dkqA2 ALA 41 H 0.03 0.19 -0.68 -0.55 8.40 7.39 2dkqA2 ALA 41 HA 0.03 -0.05 0.47 -0.75 4.34 4.04 2dkqA2 ALA 41 HB3 0.02 0.07 0.13 -0.04 1.41 1.59 2dkqA2 ARG 42 H -0.01 0.41 -0.31 -0.55 8.46 8.01 2dkqA2 ARG 42 HA -0.01 0.06 0.45 -0.75 4.34 4.09 2dkqA2 ARG 42 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.90 2dkqA2 ARG 42 HB3 -0.02 0.12 0.24 -0.04 1.80 2.09 2dkqA2 ARG 42 HG2 -0.03 -0.04 -0.13 -0.04 1.67 1.43 2dkqA2 ARG 42 HG3 -0.02 -0.04 -0.26 -0.04 1.67 1.31 2dkqA2 ARG 42 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.13 2dkqA2 ARG 42 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.11 2dkqA2 ALA 43 H -0.03 0.50 -0.00 -0.55 8.40 8.32 2dkqA2 ALA 43 HA -0.05 0.01 0.27 -0.75 4.34 3.82 2dkqA2 ALA 43 HB3 -0.07 0.02 -0.05 -0.04 1.41 1.27 2dkqA2 SER 44 H -0.02 0.33 -0.33 -0.55 8.46 7.89 2dkqA2 SER 44 HA -0.02 0.02 0.28 -0.75 4.49 4.02 2dkqA2 SER 44 HB2 0.03 -0.01 -0.10 -0.04 3.95 3.84 2dkqA2 SER 44 HB3 0.01 -0.05 0.02 -0.04 3.93 3.88 2dkqA2 SER 45 H 0.01 0.39 -0.28 -0.55 8.46 8.03 2dkqA2 SER 45 HA 0.02 -0.03 0.37 -0.75 4.49 4.10 2dkqA2 SER 45 HB2 0.01 0.12 0.23 -0.04 3.95 4.27 2dkqA2 SER 45 HB3 0.00 0.07 0.23 -0.04 3.93 4.20 2dkqA2 ALA 46 H -0.00 0.65 -0.21 -0.55 8.40 8.29 2dkqA2 ALA 46 HA 0.01 -0.01 0.55 -0.75 4.34 4.13 2dkqA2 ALA 46 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.41 2dkqA2 ALA 47 H -0.02 0.70 0.10 -0.55 8.40 8.64 2dkqA2 ALA 47 HA -0.00 -0.01 0.26 -0.75 4.34 3.83 2dkqA2 ALA 47 HB3 -0.08 -0.03 -0.00 -0.04 1.41 1.26 2dkqA2 LEU 48 H 0.06 0.10 -1.12 -0.55 8.37 6.86 2dkqA2 LEU 48 HA 0.13 0.10 0.79 -0.75 4.35 4.63 2dkqA2 LEU 48 HB2 0.06 0.07 0.07 -0.04 1.64 1.79 2dkqA2 LEU 48 HB3 0.07 -0.07 0.01 -0.04 1.64 1.61 2dkqA2 LEU 48 HG 0.13 0.04 -0.15 -0.04 1.64 1.62 2dkqA2 LEU 48 HD13 0.08 -0.06 -0.12 -0.04 0.93 0.78 2dkqA2 LEU 48 HD23 0.20 -0.01 -0.10 -0.04 0.89 0.95 2dkqA2 SER 49 H 0.04 0.37 0.23 -0.55 8.46 8.55 2dkqA2 SER 49 HA 0.02 -0.03 0.49 -0.75 4.49 4.21 2dkqA2 SER 49 HB2 0.02 0.02 0.19 -0.04 3.95 4.14 2dkqA2 SER 49 HB3 0.02 -0.12 0.25 -0.04 3.93 4.03 2dkqA2 CYS 50 H 0.02 0.40 0.12 -0.55 8.50 8.50 2dkqA2 CYS 50 HA 0.01 -0.04 0.42 -0.75 4.58 4.22 2dkqA2 CYS 50 HB2 0.01 0.02 -0.10 -0.04 2.97 2.85 2dkqA2 CYS 50 HB3 0.01 0.05 -0.15 -0.04 2.97 2.85 2dkqA2 SER 51 H 0.02 0.13 0.17 -0.55 8.46 8.23 2dkqA2 SER 51 HA 0.03 0.16 0.28 -0.75 4.49 4.20 2dkqA2 SER 51 HB2 0.01 -0.07 0.01 -0.04 3.95 3.86 2dkqA2 SER 51 HB3 0.02 0.13 -0.08 -0.04 3.93 3.96 2dkqA2 PRO 52 HA 0.02 0.06 0.35 -0.51 4.44 4.35 2dkqA2 PRO 52 HB2 0.02 0.16 0.02 -0.04 2.28 2.44 2dkqA2 PRO 52 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 2dkqA2 PRO 52 HG2 0.02 0.06 -0.02 -0.04 2.03 2.05 2dkqA2 PRO 52 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 2dkqA2 PRO 52 HD2 0.01 0.08 0.29 -0.04 3.68 4.02 2dkqA2 PRO 52 HD3 0.01 0.04 0.20 -0.04 3.65 3.86 2dkqA2 ARG 53 H 0.04 0.03 0.14 -0.55 8.46 8.11 2dkqA2 ARG 53 HA 0.15 0.23 0.46 -0.75 4.34 4.43 2dkqA2 ARG 53 HB2 0.38 0.07 0.12 -0.04 1.90 2.42 2dkqA2 ARG 53 HB3 0.05 -0.02 0.18 -0.04 1.80 1.97 2dkqA2 ARG 53 HG2 -0.01 -0.12 0.11 -0.04 1.67 1.61 2dkqA2 ARG 53 HG3 0.11 0.06 -0.12 -0.04 1.67 1.68 2dkqA2 ARG 53 HD2 -0.11 -0.03 -0.01 -0.04 3.22 3.02 2dkqA2 ARG 53 HD3 -0.42 0.04 0.01 -0.04 3.22 2.81 2dkqA2 PRO 54 HA 0.03 0.04 0.39 -0.51 4.44 4.39 2dkqA2 PRO 54 HB2 -0.13 0.12 -0.06 -0.04 2.28 2.17 2dkqA2 PRO 54 HB3 -0.05 -0.03 0.06 -0.04 2.02 1.96 2dkqA2 PRO 54 HG2 -0.20 0.01 -0.07 -0.04 2.03 1.74 2dkqA2 PRO 54 HG3 -0.13 -0.07 -0.03 -0.04 2.03 1.76 2dkqA2 PRO 54 HD2 0.33 0.13 0.23 -0.04 3.68 4.32 2dkqA2 PRO 54 HD3 0.08 0.20 0.16 -0.04 3.65 4.04 2dkqA2 THR 55 H 0.00 0.07 0.12 -0.55 8.28 7.92 2dkqA2 THR 55 HA 0.11 0.20 0.85 -0.75 4.39 4.79 2dkqA2 THR 55 HB 0.02 -0.08 0.21 -0.04 4.32 4.43 2dkqA2 THR 55 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.21 2dkqA2 PRO 56 HA -0.24 0.33 0.56 -0.51 4.44 4.58 2dkqA2 PRO 56 HB2 0.00 -0.13 -0.10 -0.04 2.28 2.01 2dkqA2 PRO 56 HB3 -0.29 -0.02 0.00 -0.04 2.02 1.67 2dkqA2 PRO 56 HG2 0.23 -0.07 -0.01 -0.04 2.03 2.13 2dkqA2 PRO 56 HG3 0.57 0.00 -0.02 -0.04 2.03 2.55 2dkqA2 PRO 56 HD2 0.22 0.03 0.28 -0.04 3.68 4.16 2dkqA2 PRO 56 HD3 0.32 0.39 0.10 -0.04 3.65 4.41 2dkqA2 ALA 57 H 0.03 0.42 0.31 -0.55 8.40 8.61 2dkqA2 ALA 57 HA 0.08 0.14 0.71 -0.75 4.34 4.52 2dkqA2 ALA 57 HB3 0.13 0.01 -0.04 -0.04 1.41 1.47 2dkqA2 VAL 58 H 0.09 0.15 0.17 -0.55 8.24 8.11 2dkqA2 VAL 58 HA 0.15 0.19 0.79 -0.75 4.13 4.50 2dkqA2 VAL 58 HB 0.07 -0.03 0.16 -0.04 2.12 2.28 2dkqA2 VAL 58 HG13 0.09 0.02 -0.08 -0.04 0.97 0.96 2dkqA2 VAL 58 HG23 0.09 0.01 -0.00 -0.04 0.95 1.01 2dkqA2 VAL 59 H 0.20 0.50 0.41 -0.55 8.24 8.80 2dkqA2 VAL 59 HA 0.09 0.11 0.89 -0.75 4.13 4.46 2dkqA2 VAL 59 HB 0.21 -0.06 0.03 -0.04 2.12 2.26 2dkqA2 VAL 59 HG13 0.01 0.07 -0.24 -0.04 0.97 0.78 2dkqA2 VAL 59 HG23 0.50 0.05 -0.14 -0.04 0.95 1.32 2dkqA2 HIS 60 H 0.19 0.36 0.26 -0.55 8.41 8.68 2dkqA2 HIS 60 HA 0.10 0.13 0.87 -0.75 4.63 4.98 2dkqA2 HIS 60 HB2 0.03 0.02 0.11 -0.04 3.26 3.38 2dkqA2 HIS 60 HB3 0.01 0.03 0.35 -0.04 3.20 3.55 2dkqA2 HIS 60 HD2 -0.09 -0.21 -0.39 -0.04 6.97 6.25 2dkqA2 HIS 60 HE1 -0.03 0.00 -0.11 -0.04 7.75 7.56 2dkqA2 PHE 61 H -0.44 0.49 0.38 -0.55 8.34 8.22 2dkqA2 PHE 61 HA -0.33 0.22 1.04 -0.75 4.62 4.80 2dkqA2 PHE 61 HB2 -0.10 -0.11 -0.15 -0.04 3.15 2.75 2dkqA2 PHE 61 HB3 -0.17 -0.01 0.02 -0.04 3.06 2.86 2dkqA2 PHE 61 HD2 -0.21 -0.00 -0.21 -0.04 7.28 6.81 2dkqA2 PHE 61 HE2 -0.19 -0.01 -0.17 -0.04 7.38 6.97 2dkqA2 PHE 61 HZ -0.11 -0.03 -0.15 -0.04 7.32 6.98 2dkqA2 LYS 62 H -0.85 0.36 0.35 -0.55 8.42 7.72 2dkqA2 LYS 62 HA -0.13 0.26 0.91 -0.75 4.32 4.61 2dkqA2 LYS 62 HB2 0.03 0.01 -0.18 -0.04 1.87 1.69 2dkqA2 LYS 62 HB3 -0.10 -0.04 -0.00 -0.04 1.79 1.61 2dkqA2 LYS 62 HG2 -0.04 -0.06 -0.21 -0.04 1.46 1.10 2dkqA2 LYS 62 HG3 -0.03 0.11 0.09 -0.04 1.46 1.59 2dkqA2 LYS 62 HD2 0.03 0.03 -0.09 -0.04 1.69 1.62 2dkqA2 LYS 62 HD3 0.14 -0.01 -0.09 -0.04 1.68 1.69 2dkqA2 LYS 62 HE2 0.03 -0.03 -0.15 -0.04 2.99 2.80 2dkqA2 LYS 62 HE3 0.00 -0.03 -0.15 -0.04 2.99 2.76 2dkqA2 VAL 63 H -0.06 0.47 0.26 -0.55 8.24 8.37 2dkqA2 VAL 63 HA -0.08 0.22 1.01 -0.75 4.13 4.53 2dkqA2 VAL 63 HB 0.21 -0.00 0.12 -0.04 2.12 2.41 2dkqA2 VAL 63 HG13 0.22 0.01 -0.11 -0.04 0.97 1.05 2dkqA2 VAL 63 HG23 0.14 -0.04 -0.33 -0.04 0.95 0.68 2dkqA2 SER 64 H -0.01 0.66 0.25 -0.55 8.46 8.82 2dkqA2 SER 64 HA 0.08 0.21 0.79 -0.75 4.49 4.82 2dkqA2 SER 64 HB2 0.03 0.07 -0.22 -0.04 3.95 3.79 2dkqA2 SER 64 HB3 0.03 -0.10 -0.04 -0.04 3.93 3.78 2dkqA2 ALA 65 H 0.02 0.21 0.16 -0.55 8.40 8.25 2dkqA2 ALA 65 HA -0.00 0.16 0.42 -0.75 4.34 4.16 2dkqA2 ALA 65 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2dkqA2 GLN 66 H 0.03 0.01 -0.60 -0.55 8.47 7.37 2dkqA2 GLN 66 HA 0.02 0.12 0.65 -0.75 4.36 4.40 2dkqA2 GLN 66 HB2 0.09 -0.02 -0.05 -0.04 2.15 2.12 2dkqA2 GLN 66 HB3 0.13 0.04 0.05 -0.04 2.02 2.20 2dkqA2 GLN 66 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.36 2dkqA2 GLN 66 HG3 0.01 -0.03 -0.07 -0.04 2.39 2.25 2dkqA2 GLN 66 HE21 -0.16 -0.01 -0.01 -0.04 6.97 6.76 2dkqA2 GLN 66 HE22 -0.22 0.01 -0.04 -0.04 7.69 7.40 2dkqA2 GLY 67 H 0.01 0.34 -0.48 -0.55 8.43 7.76 2dkqA2 GLY 67 HA2 -0.02 0.02 0.24 -0.51 4.01 3.74 2dkqA2 GLY 67 HA3 0.04 0.27 0.63 -0.51 4.01 4.43 2dkqA2 ILE 68 H -0.04 0.32 0.15 -0.55 8.25 8.13 2dkqA2 ILE 68 HA -0.30 0.25 1.00 -0.75 4.18 4.37 2dkqA2 ILE 68 HB -0.21 -0.04 0.07 -0.04 1.89 1.67 2dkqA2 ILE 68 HG12 -0.39 0.07 -0.02 -0.04 1.49 1.11 2dkqA2 ILE 68 HG13 -0.31 -0.04 -0.17 -0.04 1.21 0.65 2dkqA2 ILE 68 HG23 -0.59 -0.01 -0.11 -0.04 0.93 0.18 2dkqA2 ILE 68 HD13 -1.15 -0.01 -0.11 -0.04 0.88 -0.43 2dkqA2 THR 69 H -0.47 0.52 0.28 -0.55 8.28 8.06 2dkqA2 THR 69 HA -0.54 0.19 1.01 -0.75 4.39 4.29 2dkqA2 THR 69 HB -0.26 -0.05 -0.05 -0.04 4.32 3.92 2dkqA2 THR 69 HG23 -0.22 0.00 -0.17 -0.04 1.22 0.79 2dkqA2 LEU 70 H -0.24 0.53 0.29 -0.55 8.37 8.40 2dkqA2 LEU 70 HA 0.04 0.29 0.87 -0.75 4.35 4.79 2dkqA2 LEU 70 HB2 0.17 -0.10 0.03 -0.04 1.64 1.70 2dkqA2 LEU 70 HB3 0.24 0.08 0.12 -0.04 1.64 2.04 2dkqA2 LEU 70 HG -0.25 -0.08 -0.36 -0.04 1.64 0.92 2dkqA2 LEU 70 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.67 2dkqA2 LEU 70 HD23 -0.36 0.06 -0.03 -0.04 0.89 0.52 2dkqA2 THR 71 H 0.25 0.25 0.21 -0.55 8.28 8.43 2dkqA2 THR 71 HA -0.11 0.20 0.99 -0.75 4.39 4.72 2dkqA2 THR 71 HB -0.11 -0.06 0.09 -0.04 4.32 4.20 2dkqA2 THR 71 HG23 -0.10 0.01 -0.08 -0.04 1.22 1.01 2dkqA2 ASP 72 H -0.18 0.84 0.41 -0.55 8.40 8.92 2dkqA2 ASP 72 HA -0.08 0.10 1.15 -0.75 4.63 5.05 2dkqA2 ASP 72 HB2 -0.94 0.02 0.16 -0.04 2.71 1.91 2dkqA2 ASP 72 HB3 -0.39 0.09 0.39 -0.04 2.70 2.75 2dkqA2 ASN 73 H 0.00 0.26 0.21 -0.55 8.53 8.45 2dkqA2 ASN 73 HA 0.05 0.19 0.68 -0.75 4.76 4.92 2dkqA2 ASN 73 HB2 0.02 -0.00 0.07 -0.04 2.88 2.93 2dkqA2 ASN 73 HB3 0.01 0.03 0.06 -0.04 2.79 2.85 2dkqA2 ASN 73 HD21 0.05 -0.01 -0.04 -0.04 7.03 6.99 2dkqA2 ASN 73 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2dkqA2 GLN 74 H -0.03 -0.02 -0.33 -0.55 8.47 7.54 2dkqA2 GLN 74 HA -0.01 0.26 0.79 -0.75 4.36 4.64 2dkqA2 GLN 74 HB2 -0.02 -0.09 0.04 -0.04 2.15 2.04 2dkqA2 GLN 74 HB3 0.00 0.07 0.05 -0.04 2.02 2.09 2dkqA2 GLN 74 HG2 0.01 0.08 -0.05 -0.04 2.40 2.39 2dkqA2 GLN 74 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 2dkqA2 GLN 74 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 2dkqA2 GLN 74 HE22 0.04 -0.01 0.07 -0.04 7.69 7.75 2dkqA2 ARG 75 H -0.04 0.07 -0.21 -0.55 8.46 7.74 2dkqA2 ARG 75 HA -0.01 -0.04 0.10 -0.75 4.34 3.63 2dkqA2 ARG 75 HB2 -0.08 0.14 -0.33 -0.04 1.90 1.59 2dkqA2 ARG 75 HB3 -0.08 0.01 0.12 -0.04 1.80 1.82 2dkqA2 ARG 75 HG2 -0.19 -0.07 0.02 -0.04 1.67 1.39 2dkqA2 ARG 75 HG3 -0.16 0.03 -0.15 -0.04 1.67 1.36 2dkqA2 ARG 75 HD2 -0.21 0.04 -0.06 -0.04 3.22 2.95 2dkqA2 ARG 75 HD3 -0.32 -0.02 -0.02 -0.04 3.22 2.82 2dkqA2 LYS 76 H -0.03 -0.11 -0.35 -0.55 8.42 7.38 2dkqA2 LYS 76 HA 0.02 0.28 0.80 -0.75 4.32 4.66 2dkqA2 LYS 76 HB2 0.04 -0.17 0.05 -0.04 1.87 1.74 2dkqA2 LYS 76 HB3 0.04 0.07 -0.05 -0.04 1.79 1.82 2dkqA2 LYS 76 HG2 0.00 0.24 -0.31 -0.04 1.46 1.36 2dkqA2 LYS 76 HG3 0.02 -0.04 -0.05 -0.04 1.46 1.36 2dkqA2 LYS 76 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2dkqA2 LYS 76 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.64 2dkqA2 LYS 76 HE2 0.02 -0.03 0.07 -0.04 2.99 3.00 2dkqA2 LYS 76 HE3 0.00 0.20 -0.09 -0.04 2.99 3.06 2dkqA2 LEU 77 H 0.07 -0.03 0.03 -0.55 8.37 7.90 2dkqA2 LEU 77 HA 0.13 0.25 0.76 -0.75 4.35 4.74 2dkqA2 LEU 77 HB2 0.40 -0.08 0.07 -0.04 1.64 2.00 2dkqA2 LEU 77 HB3 0.36 0.02 -0.05 -0.04 1.64 1.92 2dkqA2 LEU 77 HG 0.29 0.06 -0.05 -0.04 1.64 1.90 2dkqA2 LEU 77 HD13 0.10 0.02 -0.05 -0.04 0.93 0.96 2dkqA2 LEU 77 HD23 0.13 -0.01 -0.13 -0.04 0.89 0.84 2dkqA2 PHE 78 H -0.01 0.03 -0.01 -0.55 8.34 7.80 2dkqA2 PHE 78 HA 0.04 0.16 0.61 -0.75 4.62 4.67 2dkqA2 PHE 78 HB2 -0.06 0.01 -0.13 -0.04 3.15 2.92 2dkqA2 PHE 78 HB3 -0.06 0.09 -0.31 -0.04 3.06 2.73 2dkqA2 PHE 78 HD2 -0.18 -0.04 -0.27 -0.04 7.28 6.75 2dkqA2 PHE 78 HE2 -0.30 0.00 -0.15 -0.04 7.38 6.90 2dkqA2 PHE 78 HZ -0.00 0.01 -0.10 -0.04 7.32 7.18 2dkqA2 PHE 79 H 0.19 0.21 -0.01 -0.55 8.34 8.18 2dkqA2 PHE 79 HA -0.17 0.05 0.51 -0.75 4.62 4.25 2dkqA2 PHE 79 HB2 -0.04 0.05 0.10 -0.04 3.15 3.21 2dkqA2 PHE 79 HB3 -0.01 -0.03 0.19 -0.04 3.06 3.17 2dkqA2 PHE 79 HD2 -0.05 0.08 0.07 -0.04 7.28 7.33 2dkqA2 PHE 79 HE2 -0.04 -0.00 -0.04 -0.04 7.38 7.27 2dkqA2 PHE 79 HZ -0.03 -0.00 -0.04 -0.04 7.32 7.20 2dkqA2 ARG 80 H -0.19 0.17 0.04 -0.55 8.46 7.93 2dkqA2 ARG 80 HA -0.23 0.16 0.78 -0.75 4.34 4.30 2dkqA2 ARG 80 HB2 -1.27 0.01 -0.11 -0.04 1.90 0.49 2dkqA2 ARG 80 HB3 -0.88 -0.03 0.08 -0.04 1.80 0.93 2dkqA2 ARG 80 HG2 -0.24 0.04 -0.20 -0.04 1.67 1.22 2dkqA2 ARG 80 HG3 -0.30 0.05 0.10 -0.04 1.67 1.49 2dkqA2 ARG 80 HD2 -0.30 -0.02 -0.05 -0.04 3.22 2.82 2dkqA2 ARG 80 HD3 -0.28 -0.03 -0.07 -0.04 3.22 2.80 2dkqA2 ARG 81 H -0.04 0.33 0.11 -0.55 8.46 8.31 2dkqA2 ARG 81 HA -0.17 0.18 0.96 -0.75 4.34 4.55 2dkqA2 ARG 81 HB2 -0.31 -0.03 -0.01 -0.04 1.90 1.50 2dkqA2 ARG 81 HB3 -0.61 0.06 -0.10 -0.04 1.80 1.11 2dkqA2 ARG 81 HG2 0.05 -0.10 -0.50 -0.04 1.67 1.08 2dkqA2 ARG 81 HG3 -0.14 0.00 -0.16 -0.04 1.67 1.33 2dkqA2 ARG 81 HD2 -0.09 0.04 0.05 -0.04 3.22 3.18 2dkqA2 ARG 81 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 2dkqA2 HIS 82 H -0.18 0.21 0.13 -0.55 8.41 8.02 2dkqA2 HIS 82 HA -0.28 0.19 1.08 -0.75 4.63 4.87 2dkqA2 HIS 82 HB2 -0.15 -0.05 -0.07 -0.04 3.26 2.96 2dkqA2 HIS 82 HB3 -0.11 -0.00 0.06 -0.04 3.20 3.10 2dkqA2 HIS 82 HD2 -0.09 -0.03 -0.09 -0.04 6.97 6.71 2dkqA2 HIS 82 HE1 -0.05 0.10 -0.26 -0.04 7.75 7.49 2dkqA2 TYR 83 H -0.13 0.73 0.29 -0.55 8.29 8.63 2dkqA2 TYR 83 HA 0.06 0.20 0.97 -0.75 4.56 5.04 2dkqA2 TYR 83 HB2 -0.05 -0.06 0.13 -0.04 3.06 3.04 2dkqA2 TYR 83 HB3 0.05 0.04 -0.02 -0.04 2.98 3.01 2dkqA2 TYR 83 HD2 0.07 0.04 -0.10 -0.04 7.15 7.13 2dkqA2 TYR 83 HE2 -0.10 -0.02 -0.13 -0.04 6.85 6.56 2dkqA2 PRO 84 HA 0.07 0.28 0.43 -0.51 4.44 4.71 2dkqA2 PRO 84 HB2 0.03 -0.12 0.01 -0.04 2.28 2.16 2dkqA2 PRO 84 HB3 0.02 0.09 0.11 -0.04 2.02 2.19 2dkqA2 PRO 84 HG2 0.05 -0.13 0.14 -0.04 2.03 2.05 2dkqA2 PRO 84 HG3 0.04 0.11 0.10 -0.04 2.03 2.24 2dkqA2 PRO 84 HD2 0.21 0.09 0.26 -0.04 3.68 4.19 2dkqA2 PRO 84 HD3 0.13 0.24 0.21 -0.04 3.65 4.19 2dkqA2 VAL 85 H 0.03 0.21 -0.21 -0.55 8.24 7.72 2dkqA2 VAL 85 HA -0.00 -0.01 0.33 -0.75 4.13 3.69 2dkqA2 VAL 85 HB 0.00 -0.01 0.02 -0.04 2.12 2.08 2dkqA2 VAL 85 HG13 0.00 0.00 0.08 -0.04 0.97 1.02 2dkqA2 VAL 85 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 2dkqA2 ASN 86 H 0.01 -0.01 -0.26 -0.55 8.53 7.72 2dkqA2 ASN 86 HA 0.01 0.14 0.34 -0.75 4.76 4.50 2dkqA2 ASN 86 HB2 0.01 -0.04 0.08 -0.04 2.88 2.88 2dkqA2 ASN 86 HB3 0.01 -0.07 0.04 -0.04 2.79 2.73 2dkqA2 ASN 86 HD21 0.01 -0.02 -0.09 -0.04 7.03 6.89 2dkqA2 ASN 86 HD22 0.01 0.00 -0.05 -0.04 7.74 7.66 2dkqA2 SER 87 H 0.02 -0.01 -0.15 -0.55 8.46 7.77 2dkqA2 SER 87 HA 0.00 -0.00 0.32 -0.75 4.49 4.06 2dkqA2 SER 87 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 2dkqA2 SER 87 HB3 0.05 0.18 0.09 -0.04 3.93 4.21 2dkqA2 ILE 88 H 0.02 0.27 -0.71 -0.55 8.25 7.28 2dkqA2 ILE 88 HA 0.05 -0.03 0.66 -0.75 4.18 4.11 2dkqA2 ILE 88 HB -0.02 0.21 0.08 -0.04 1.89 2.12 2dkqA2 ILE 88 HG12 -0.02 -0.07 -0.13 -0.04 1.49 1.24 2dkqA2 ILE 88 HG13 0.01 0.11 -0.12 -0.04 1.21 1.16 2dkqA2 ILE 88 HG23 -0.02 -0.05 -0.23 -0.04 0.93 0.60 2dkqA2 ILE 88 HD13 -0.19 -0.04 -0.11 -0.04 0.88 0.50 2dkqA2 THR 89 H 0.09 0.11 0.38 -0.55 8.28 8.31 2dkqA2 THR 89 HA 0.05 0.27 0.94 -0.75 4.39 4.89 2dkqA2 THR 89 HB 0.07 -0.05 0.11 -0.04 4.32 4.41 2dkqA2 THR 89 HG23 0.03 0.05 -0.16 -0.04 1.22 1.10 2dkqA2 PHE 90 H 0.18 0.15 0.31 -0.55 8.34 8.43 2dkqA2 PHE 90 HA 0.03 0.22 0.86 -0.75 4.62 4.98 2dkqA2 PHE 90 HB2 0.02 0.07 -0.09 -0.04 3.15 3.11 2dkqA2 PHE 90 HB3 0.03 -0.07 0.12 -0.04 3.06 3.10 2dkqA2 PHE 90 HD2 0.03 0.05 -0.06 -0.04 7.28 7.25 2dkqA2 PHE 90 HE2 0.02 0.05 -0.14 -0.04 7.38 7.27 2dkqA2 PHE 90 HZ 0.02 0.04 -0.08 -0.04 7.32 7.27 2dkqA2 SER 91 H -0.67 0.26 0.06 -0.55 8.46 7.56 2dkqA2 SER 91 HA 0.02 0.01 0.71 -0.75 4.49 4.47 2dkqA2 SER 91 HB2 0.11 0.06 0.03 -0.04 3.95 4.12 2dkqA2 SER 91 HB3 -0.05 -0.00 -0.11 -0.04 3.93 3.73 2dkqA2 SER 92 H -0.05 0.35 0.23 -0.55 8.46 8.44 2dkqA2 SER 92 HA -0.04 0.02 0.60 -0.75 4.49 4.31 2dkqA2 SER 92 HB2 -0.29 0.11 -0.10 -0.04 3.95 3.64 2dkqA2 SER 92 HB3 -0.20 -0.03 -0.06 -0.04 3.93 3.61 2dkqA2 THR 93 H 0.04 0.08 0.13 -0.55 8.28 7.98 2dkqA2 THR 93 HA 0.20 -0.10 0.47 -0.75 4.39 4.21 2dkqA2 THR 93 HB 0.08 0.17 0.11 -0.04 4.32 4.64 2dkqA2 THR 93 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.16 2dkqA2 ASP 94 H 0.13 0.34 0.28 -0.55 8.40 8.60 2dkqA2 ASP 94 HA 0.08 0.12 0.40 -0.75 4.63 4.48 2dkqA2 ASP 94 HB2 0.06 -0.01 0.02 -0.04 2.71 2.74 2dkqA2 ASP 94 HB3 0.08 0.00 -0.05 -0.04 2.70 2.69 2dkqA2 PRO 95 HA 0.06 0.14 0.43 -0.51 4.44 4.56 2dkqA2 PRO 95 HB2 0.04 0.06 -0.01 -0.04 2.28 2.33 2dkqA2 PRO 95 HB3 0.06 0.05 0.11 -0.04 2.02 2.21 2dkqA2 PRO 95 HG2 0.04 -0.04 0.15 -0.04 2.03 2.14 2dkqA2 PRO 95 HG3 0.05 0.20 0.13 -0.04 2.03 2.37 2dkqA2 PRO 95 HD2 0.06 0.06 0.08 -0.04 3.68 3.84 2dkqA2 PRO 95 HD3 0.09 0.22 0.13 -0.04 3.65 4.05 2dkqA2 GLN 96 H 0.05 0.12 -0.02 -0.55 8.47 8.07 2dkqA2 GLN 96 HA 0.03 0.13 0.36 -0.75 4.36 4.14 2dkqA2 GLN 96 HB2 0.04 -0.09 -0.00 -0.04 2.15 2.06 2dkqA2 GLN 96 HB3 0.04 0.07 0.07 -0.04 2.02 2.15 2dkqA2 GLN 96 HG2 0.03 -0.06 0.10 -0.04 2.40 2.44 2dkqA2 GLN 96 HG3 0.03 0.06 0.04 -0.04 2.39 2.48 2dkqA2 GLN 96 HE21 0.02 -0.02 0.02 -0.04 6.97 6.95 2dkqA2 GLN 96 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 2dkqA2 ASP 97 H 0.05 0.04 -0.93 -0.55 8.40 7.01 2dkqA2 ASP 97 HA 0.06 0.02 0.25 -0.75 4.63 4.20 2dkqA2 ASP 97 HB2 0.04 0.13 -0.38 -0.04 2.71 2.46 2dkqA2 ASP 97 HB3 0.04 -0.06 0.20 -0.04 2.70 2.84 2dkqA2 ARG 98 H 0.06 -0.13 -0.52 -0.55 8.46 7.31 2dkqA2 ARG 98 HA 0.05 0.14 0.41 -0.75 4.34 4.19 2dkqA2 ARG 98 HB2 0.07 -0.12 -0.06 -0.04 1.90 1.75 2dkqA2 ARG 98 HB3 0.09 0.11 -0.07 -0.04 1.80 1.89 2dkqA2 ARG 98 HG2 0.04 0.08 -0.11 -0.04 1.67 1.64 2dkqA2 ARG 98 HG3 0.05 -0.01 -0.07 -0.04 1.67 1.60 2dkqA2 ARG 98 HD2 0.04 0.00 -0.01 -0.04 3.22 3.21 2dkqA2 ARG 98 HD3 0.05 0.05 0.01 -0.04 3.22 3.29 2dkqA2 ARG 99 H 0.07 0.15 0.17 -0.55 8.46 8.30 2dkqA2 ARG 99 HA 0.12 0.30 1.05 -0.75 4.34 5.06 2dkqA2 ARG 99 HB2 0.04 -0.03 0.10 -0.04 1.90 1.96 2dkqA2 ARG 99 HB3 0.05 -0.07 0.01 -0.04 1.80 1.75 2dkqA2 ARG 99 HG2 0.05 0.06 -0.16 -0.04 1.67 1.58 2dkqA2 ARG 99 HG3 0.03 -0.02 -0.04 -0.04 1.67 1.60 2dkqA2 ARG 99 HD2 0.04 -0.06 -0.23 -0.04 3.22 2.94 2dkqA2 ARG 99 HD3 0.07 0.18 -0.34 -0.04 3.22 3.09 2dkqA2 TRP 100 H 0.26 0.57 0.22 -0.55 7.97 8.47 2dkqA2 TRP 100 HA 0.01 0.19 0.81 -0.75 4.62 4.87 2dkqA2 TRP 100 HB2 0.01 0.01 -0.11 -0.04 3.23 3.09 2dkqA2 TRP 100 HB3 0.03 -0.04 -0.02 -0.04 3.23 3.16 2dkqA2 TRP 100 HD1 0.02 -0.07 -0.24 -0.04 7.22 6.88 2dkqA2 TRP 100 HE1 -0.01 -0.05 -0.19 -0.04 10.20 9.91 2dkqA2 TRP 100 HE3 -0.02 -0.03 -0.09 -0.04 7.59 7.42 2dkqA2 TRP 100 HZ2 -0.04 0.06 -0.02 -0.04 7.44 7.39 2dkqA2 TRP 100 HZ3 -0.03 0.19 0.00 -0.04 7.13 7.25 2dkqA2 TRP 100 HH2 -0.04 0.12 -0.00 -0.04 7.19 7.22 2dkqA2 THR 101 H -0.62 0.23 0.11 -0.55 8.28 7.44 2dkqA2 THR 101 HA -0.27 0.12 0.61 -0.75 4.39 4.09 2dkqA2 THR 101 HB -0.50 0.03 0.18 -0.04 4.32 3.99 2dkqA2 THR 101 HG23 -0.20 0.00 -0.10 -0.04 1.22 0.89 2dkqA2 ASN 102 H -0.18 0.66 0.42 -0.55 8.53 8.88 2dkqA2 ASN 102 HA 0.04 0.11 0.32 -0.75 4.76 4.48 2dkqA2 ASN 102 HB2 0.01 0.01 0.17 -0.04 2.88 3.03 2dkqA2 ASN 102 HB3 0.07 -0.10 0.05 -0.04 2.79 2.77 2dkqA2 ASN 102 HD21 0.10 0.21 0.06 -0.04 7.03 7.36 2dkqA2 ASN 102 HD22 0.27 -0.03 -0.10 -0.04 7.74 7.85 2dkqA2 PRO 103 HA -0.05 0.15 0.41 -0.51 4.44 4.43 2dkqA2 PRO 103 HB2 0.04 0.01 0.09 -0.04 2.28 2.38 2dkqA2 PRO 103 HB3 0.06 0.10 0.14 -0.04 2.02 2.27 2dkqA2 PRO 103 HG2 0.08 -0.01 -0.04 -0.04 2.03 2.03 2dkqA2 PRO 103 HG3 0.14 0.11 0.05 -0.04 2.03 2.29 2dkqA2 PRO 103 HD2 0.17 0.02 0.16 -0.04 3.68 4.00 2dkqA2 PRO 103 HD3 0.29 0.22 0.16 -0.04 3.65 4.29 2dkqA2 ASP 104 H 0.00 -0.07 -0.83 -0.55 8.40 6.95 2dkqA2 ASP 104 HA 0.00 0.20 0.75 -0.75 4.63 4.83 2dkqA2 ASP 104 HB2 0.03 0.00 -0.04 -0.04 2.71 2.65 2dkqA2 ASP 104 HB3 0.02 -0.05 -0.06 -0.04 2.70 2.57 2dkqA2 GLY 105 H -0.04 0.13 -0.13 -0.55 8.43 7.84 2dkqA2 GLY 105 HA2 -0.06 0.05 0.24 -0.51 4.01 3.73 2dkqA2 GLY 105 HA3 -0.03 0.21 0.92 -0.51 4.01 4.60 2dkqA2 THR 106 H -0.07 0.24 0.17 -0.55 8.28 8.08 2dkqA2 THR 106 HA -0.03 0.08 0.51 -0.75 4.39 4.20 2dkqA2 THR 106 HB -0.00 0.17 -0.22 -0.04 4.32 4.23 2dkqA2 THR 106 HG23 0.02 -0.03 -0.16 -0.04 1.22 1.01 2dkqA2 THR 107 H -0.01 0.14 0.16 -0.55 8.28 8.02 2dkqA2 THR 107 HA -0.04 0.23 0.72 -0.75 4.39 4.55 2dkqA2 THR 107 HB 0.01 0.01 -0.04 -0.04 4.32 4.26 2dkqA2 THR 107 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.04 2dkqA2 SER 108 H 0.09 0.29 0.24 -0.55 8.46 8.54 2dkqA2 SER 108 HA 0.08 0.13 0.74 -0.75 4.49 4.68 2dkqA2 SER 108 HB2 0.24 0.04 0.00 -0.04 3.95 4.19 2dkqA2 SER 108 HB3 0.15 -0.02 0.14 -0.04 3.93 4.16 2dkqA2 LYS 109 H 0.09 0.13 0.23 -0.55 8.42 8.32 2dkqA2 LYS 109 HA 0.10 0.28 0.77 -0.75 4.32 4.71 2dkqA2 LYS 109 HB2 0.05 0.06 0.14 -0.04 1.87 2.08 2dkqA2 LYS 109 HB3 0.05 -0.20 0.17 -0.04 1.79 1.78 2dkqA2 LYS 109 HG2 0.08 0.02 -0.02 -0.04 1.46 1.51 2dkqA2 LYS 109 HG3 0.07 0.13 0.14 -0.04 1.46 1.76 2dkqA2 LYS 109 HD2 0.03 0.09 0.05 -0.04 1.69 1.81 2dkqA2 LYS 109 HD3 0.00 -0.23 0.08 -0.04 1.68 1.49 2dkqA2 LYS 109 HE2 0.03 -0.09 0.05 -0.04 2.99 2.94 2dkqA2 LYS 109 HE3 0.04 0.12 0.06 -0.04 2.99 3.18 2dkqA2 ILE 110 H 0.13 0.32 0.28 -0.55 8.25 8.43 2dkqA2 ILE 110 HA 0.17 0.28 1.11 -0.75 4.18 4.99 2dkqA2 ILE 110 HB 0.10 -0.03 0.13 -0.04 1.89 2.05 2dkqA2 ILE 110 HG12 0.08 0.04 -0.09 -0.04 1.49 1.48 2dkqA2 ILE 110 HG13 0.19 -0.04 -0.20 -0.04 1.21 1.12 2dkqA2 ILE 110 HG23 0.02 0.01 0.02 -0.04 0.93 0.94 2dkqA2 ILE 110 HD13 0.16 0.00 -0.30 -0.04 0.88 0.70 2dkqA2 PHE 111 H 0.11 0.94 0.40 -0.55 8.34 9.24 2dkqA2 PHE 111 HA 0.05 -0.01 0.61 -0.75 4.62 4.52 2dkqA2 PHE 111 HB2 0.02 -0.03 0.06 -0.04 3.15 3.16 2dkqA2 PHE 111 HB3 0.02 -0.01 -0.36 -0.04 3.06 2.66 2dkqA2 PHE 111 HD2 0.02 0.00 -0.24 -0.04 7.28 7.01 2dkqA2 PHE 111 HE2 -0.19 0.01 -0.31 -0.04 7.38 6.85 2dkqA2 PHE 111 HZ -0.60 0.04 -0.18 -0.04 7.32 6.54 2dkqA2 GLY 112 H 0.17 0.28 0.08 -0.55 8.43 8.42 2dkqA2 GLY 112 HA2 -0.21 0.05 0.36 -0.51 4.01 3.70 2dkqA2 GLY 112 HA3 -0.08 0.25 0.54 -0.51 4.01 4.21 2dkqA2 PHE 113 H -0.32 0.38 0.30 -0.55 8.34 8.15 2dkqA2 PHE 113 HA 0.04 0.06 0.77 -0.75 4.62 4.74 2dkqA2 PHE 113 HB2 0.03 0.20 0.19 -0.04 3.15 3.53 2dkqA2 PHE 113 HB3 0.06 -0.01 -0.10 -0.04 3.06 2.96 2dkqA2 PHE 113 HD2 0.03 -0.01 -0.30 -0.04 7.28 6.96 2dkqA2 PHE 113 HE2 -0.04 0.02 -0.13 -0.04 7.38 7.20 2dkqA2 PHE 113 HZ 0.15 0.02 -0.12 -0.04 7.32 7.33 2dkqA2 VAL 114 H 0.25 0.65 0.28 -0.55 8.24 8.87 2dkqA2 VAL 114 HA -0.18 0.15 0.99 -0.75 4.13 4.34 2dkqA2 VAL 114 HB 0.12 -0.02 0.17 -0.04 2.12 2.35 2dkqA2 VAL 114 HG13 -0.07 0.00 -0.20 -0.04 0.97 0.67 2dkqA2 VAL 114 HG23 0.11 -0.03 -0.19 -0.04 0.95 0.80 2dkqA2 ALA 115 H -0.22 0.47 0.22 -0.55 8.40 8.32 2dkqA2 ALA 115 HA 0.01 0.28 0.95 -0.75 4.34 4.83 2dkqA2 ALA 115 HB3 -0.09 0.02 -0.08 -0.04 1.41 1.23 2dkqA2 LYS 116 H -0.05 0.29 0.17 -0.55 8.42 8.28 2dkqA2 LYS 116 HA -0.08 0.09 0.72 -0.75 4.32 4.30 2dkqA2 LYS 116 HB2 -0.05 -0.06 0.09 -0.04 1.87 1.81 2dkqA2 LYS 116 HB3 -0.08 0.10 0.14 -0.04 1.79 1.91 2dkqA2 LYS 116 HG2 -0.03 0.01 0.04 -0.04 1.46 1.43 2dkqA2 LYS 116 HG3 -0.02 0.12 0.20 -0.04 1.46 1.72 2dkqA2 LYS 116 HD2 -0.02 -0.10 0.06 -0.04 1.69 1.59 2dkqA2 LYS 116 HD3 -0.02 0.04 0.05 -0.04 1.68 1.70 2dkqA2 LYS 116 HE2 0.01 -0.07 0.01 -0.04 2.99 2.89 2dkqA2 LYS 116 HE3 0.01 0.19 -0.04 -0.04 2.99 3.10 2dkqA2 LYS 117 H -0.13 0.32 0.15 -0.55 8.42 8.20 2dkqA2 LYS 117 HA -0.06 0.10 0.38 -0.75 4.32 3.99 2dkqA2 LYS 117 HB2 -0.20 0.31 0.17 -0.04 1.87 2.10 2dkqA2 LYS 117 HB3 -0.14 -0.33 0.03 -0.04 1.79 1.31 2dkqA2 LYS 117 HG2 -0.04 0.05 -0.01 -0.04 1.46 1.42 2dkqA2 LYS 117 HG3 -0.08 0.01 -0.11 -0.04 1.46 1.23 2dkqA2 LYS 117 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.58 2dkqA2 LYS 117 HD3 -0.09 -0.02 0.01 -0.04 1.68 1.53 2dkqA2 LYS 117 HE2 -0.05 -0.14 0.03 -0.04 2.99 2.78 2dkqA2 LYS 117 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.98 2dkqA2 PRO 118 HA -0.03 0.15 0.42 -0.51 4.44 4.47 2dkqA2 PRO 118 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.27 2dkqA2 PRO 118 HB3 0.04 0.08 0.12 -0.04 2.02 2.22 2dkqA2 PRO 118 HG2 -0.00 -0.03 0.09 -0.04 2.03 2.05 2dkqA2 PRO 118 HG3 0.06 0.07 0.08 -0.04 2.03 2.19 2dkqA2 PRO 118 HD2 -0.02 0.02 0.21 -0.04 3.68 3.85 2dkqA2 PRO 118 HD3 0.05 0.22 0.18 -0.04 3.65 4.06 2dkqA2 GLY 119 H -0.10 0.03 -0.11 -0.55 8.43 7.71 2dkqA2 GLY 119 HA2 -0.11 0.24 0.81 -0.51 4.01 4.43 2dkqA2 GLY 119 HA3 -0.09 -0.00 0.26 -0.51 4.01 3.67 2dkqA2 SER 120 H -0.29 -0.06 -0.30 -0.55 8.46 7.27 2dkqA2 SER 120 HA -1.57 0.28 0.93 -0.75 4.49 3.38 2dkqA2 SER 120 HB2 -0.31 -0.04 0.15 -0.04 3.95 3.71 2dkqA2 SER 120 HB3 -0.69 -0.05 0.11 -0.04 3.93 3.25 2dkqA2 PRO 121 HA -0.23 0.18 0.40 -0.51 4.44 4.27 2dkqA2 PRO 121 HB2 -0.03 0.02 0.04 -0.04 2.28 2.27 2dkqA2 PRO 121 HB3 -0.14 0.07 0.05 -0.04 2.02 1.95 2dkqA2 PRO 121 HG2 -0.07 0.00 -0.04 -0.04 2.03 1.89 2dkqA2 PRO 121 HG3 -0.14 0.06 -0.01 -0.04 2.03 1.90 2dkqA2 PRO 121 HD2 -2.29 0.10 0.15 -0.04 3.68 1.59 2dkqA2 PRO 121 HD3 -0.60 0.21 -0.42 -0.04 3.65 2.80 2dkqA2 TRP 122 H -1.16 -0.04 -0.66 -0.55 7.97 5.56 2dkqA2 TRP 122 HA -0.00 0.22 0.80 -0.75 4.62 4.88 2dkqA2 TRP 122 HB2 -0.00 0.01 0.08 -0.04 3.23 3.27 2dkqA2 TRP 122 HB3 -0.00 0.02 0.01 -0.04 3.23 3.21 2dkqA2 TRP 122 HD1 -0.00 0.01 -0.20 -0.04 7.22 6.99 2dkqA2 TRP 122 HE1 0.00 -0.01 -0.02 -0.04 10.20 10.13 2dkqA2 TRP 122 HE3 0.00 0.02 -0.08 -0.04 7.59 7.49 2dkqA2 TRP 122 HZ2 0.01 -0.01 0.03 -0.04 7.44 7.43 2dkqA2 TRP 122 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 2dkqA2 TRP 122 HH2 0.01 0.01 0.06 -0.04 7.19 7.22 2dkqA2 GLU 123 H -0.30 0.30 -0.14 -0.55 8.60 7.92 2dkqA2 GLU 123 HA 0.06 0.28 0.97 -0.75 4.29 4.84 2dkqA2 GLU 123 HB2 -0.15 -0.02 0.11 -0.04 2.09 1.99 2dkqA2 GLU 123 HB3 -0.03 -0.02 0.06 -0.04 1.99 1.95 2dkqA2 GLU 123 HG2 0.12 0.05 0.08 -0.04 2.34 2.54 2dkqA2 GLU 123 HG3 0.33 -0.02 -0.15 -0.04 2.34 2.45 2dkqA2 ASN 124 H -0.02 0.14 0.17 -0.55 8.53 8.28 2dkqA2 ASN 124 HA -0.08 0.20 0.92 -0.75 4.76 5.05 2dkqA2 ASN 124 HB2 -0.05 0.23 -0.06 -0.04 2.88 2.96 2dkqA2 ASN 124 HB3 -0.05 -0.07 -0.06 -0.04 2.79 2.57 2dkqA2 ASN 124 HD21 -0.03 0.37 -0.05 -0.04 7.03 7.28 2dkqA2 ASN 124 HD22 -0.01 -0.04 -0.08 -0.04 7.74 7.58 2dkqA2 VAL 125 H -0.14 0.67 0.18 -0.55 8.24 8.40 2dkqA2 VAL 125 HA -0.14 -0.06 0.97 -0.75 4.13 4.15 2dkqA2 VAL 125 HB -0.14 0.08 0.05 -0.04 2.12 2.07 2dkqA2 VAL 125 HG13 -0.05 0.03 -0.14 -0.04 0.97 0.77 2dkqA2 VAL 125 HG23 -0.06 -0.05 -0.31 -0.04 0.95 0.49 2dkqA2 CYS 126 H -0.21 0.17 0.17 -0.55 8.50 8.08 2dkqA2 CYS 126 HA -0.51 0.23 1.00 -0.75 4.58 4.55 2dkqA2 CYS 126 HB2 -0.14 -0.06 -0.11 -0.04 2.97 2.62 2dkqA2 CYS 126 HB3 -0.15 -0.00 -0.03 -0.04 2.97 2.75 2dkqA2 HIS 127 H -0.59 0.51 0.34 -0.55 8.41 8.13 2dkqA2 HIS 127 HA -0.12 0.14 1.09 -0.75 4.63 4.99 2dkqA2 HIS 127 HB2 -0.26 -0.07 0.08 -0.04 3.26 2.98 2dkqA2 HIS 127 HB3 0.01 0.06 0.01 -0.04 3.20 3.25 2dkqA2 HIS 127 HD2 -0.10 0.02 -0.22 -0.04 6.97 6.62 2dkqA2 HIS 127 HE1 -0.56 0.01 -0.09 -0.04 7.75 7.06 2dkqA2 LEU 128 H -0.09 0.55 0.38 -0.55 8.37 8.67 2dkqA2 LEU 128 HA -0.10 0.08 0.73 -0.75 4.35 4.30 2dkqA2 LEU 128 HB2 -0.16 -0.05 0.01 -0.04 1.64 1.40 2dkqA2 LEU 128 HB3 -0.31 -0.19 0.11 -0.04 1.64 1.21 2dkqA2 LEU 128 HG -0.20 0.08 0.00 -0.04 1.64 1.49 2dkqA2 LEU 128 HD13 -0.07 -0.04 -0.08 -0.04 0.93 0.71 2dkqA2 LEU 128 HD23 -0.17 -0.01 -0.31 -0.04 0.89 0.36 2dkqA2 PHE 129 H -0.16 0.48 0.48 -0.55 8.34 8.59 2dkqA2 PHE 129 HA -0.19 0.08 0.97 -0.75 4.62 4.73 2dkqA2 PHE 129 HB2 -1.11 0.06 -0.05 -0.04 3.15 2.02 2dkqA2 PHE 129 HB3 -0.56 -0.11 0.04 -0.04 3.06 2.39 2dkqA2 PHE 129 HD2 -0.07 -0.02 -0.48 -0.04 7.28 6.67 2dkqA2 PHE 129 HE2 0.04 -0.03 -0.19 -0.04 7.38 7.15 2dkqA2 PHE 129 HZ -0.25 -0.01 -0.13 -0.04 7.32 6.88 2dkqA2 ALA 130 H 0.22 0.50 0.35 -0.55 8.40 8.92 2dkqA2 ALA 130 HA 0.32 0.16 0.97 -0.75 4.34 5.03 2dkqA2 ALA 130 HB3 0.08 0.02 -0.07 -0.04 1.41 1.40 2dkqA2 GLU 131 H 0.23 0.37 0.21 -0.55 8.60 8.85 2dkqA2 GLU 131 HA 0.03 -0.01 0.41 -0.75 4.29 3.97 2dkqA2 GLU 131 HB2 -0.04 0.24 0.04 -0.04 2.09 2.29 2dkqA2 GLU 131 HB3 -0.08 -0.27 0.21 -0.04 1.99 1.81 2dkqA2 GLU 131 HG2 0.03 -0.09 0.20 -0.04 2.34 2.44 2dkqA2 GLU 131 HG3 0.10 0.07 0.31 -0.04 2.34 2.77 2dkqA2 LEU 132 H 0.08 0.08 0.32 -0.55 8.37 8.31 2dkqA2 LEU 132 HA 0.11 0.12 0.57 -0.75 4.35 4.40 2dkqA2 LEU 132 HB2 0.13 -0.13 -0.14 -0.04 1.64 1.46 2dkqA2 LEU 132 HB3 0.07 0.27 0.18 -0.04 1.64 2.13 2dkqA2 LEU 132 HG 0.09 -0.00 -0.08 -0.04 1.64 1.60 2dkqA2 LEU 132 HD13 0.11 -0.02 -0.23 -0.04 0.93 0.75 2dkqA2 LEU 132 HD23 0.06 -0.00 -0.24 -0.04 0.89 0.66 2dkqA2 ASP 133 H 0.02 0.15 0.15 -0.55 8.40 8.16 2dkqA2 ASP 133 HA 0.02 0.21 0.72 -0.75 4.63 4.83 2dkqA2 ASP 133 HB2 0.02 0.03 0.09 -0.04 2.71 2.81 2dkqA2 ASP 133 HB3 -0.01 0.04 0.12 -0.04 2.70 2.82 2dkqA2 PRO 134 HA -0.00 0.09 0.33 -0.51 4.44 4.35 2dkqA2 PRO 134 HB2 -0.00 0.05 -0.04 -0.04 2.28 2.25 2dkqA2 PRO 134 HB3 0.01 0.08 0.07 -0.04 2.02 2.13 2dkqA2 PRO 134 HG2 0.00 -0.07 0.14 -0.04 2.03 2.05 2dkqA2 PRO 134 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 2dkqA2 PRO 134 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 2dkqA2 PRO 134 HD3 0.02 0.28 0.21 -0.04 3.65 4.11 2dkqA2 ASP 135 H -0.01 0.13 -0.03 -0.55 8.40 7.94 2dkqA2 ASP 135 HA -0.02 0.06 0.34 -0.75 4.63 4.26 2dkqA2 ASP 135 HB2 -0.02 0.00 -0.03 -0.04 2.71 2.63 2dkqA2 ASP 135 HB3 -0.02 0.04 0.06 -0.04 2.70 2.74 2dkqA2 GLN 136 H -0.04 -0.02 -0.68 -0.55 8.47 7.19 2dkqA2 GLN 136 HA -0.07 0.21 0.87 -0.75 4.36 4.62 2dkqA2 GLN 136 HB2 -0.06 -0.09 0.05 -0.04 2.15 2.01 2dkqA2 GLN 136 HB3 -0.11 0.00 0.00 -0.04 2.02 1.87 2dkqA2 GLN 136 HG2 -0.05 -0.05 -0.32 -0.04 2.40 1.94 2dkqA2 GLN 136 HG3 -0.07 -0.01 -0.09 -0.04 2.39 2.18 2dkqA2 GLN 136 HE21 -0.14 -0.06 -0.14 -0.04 6.97 6.59 2dkqA2 GLN 136 HE22 -0.13 0.04 -0.12 -0.04 7.69 7.44 2dkqA2 PRO 137 HA -0.09 0.16 0.41 -0.51 4.44 4.42 2dkqA2 PRO 137 HB2 -0.08 -0.23 0.11 -0.04 2.28 2.04 2dkqA2 PRO 137 HB3 -0.05 0.16 0.13 -0.04 2.02 2.22 2dkqA2 PRO 137 HG2 -0.07 -0.25 -0.01 -0.04 2.03 1.65 2dkqA2 PRO 137 HG3 -0.04 0.12 0.05 -0.04 2.03 2.11 2dkqA2 PRO 137 HD2 -0.07 0.10 0.14 -0.04 3.68 3.81 2dkqA2 PRO 137 HD3 -0.05 0.52 -0.24 -0.04 3.65 3.84 2dkqA2 ALA 138 H -0.16 0.17 0.16 -0.55 8.40 8.02 2dkqA2 ALA 138 HA -0.94 0.13 0.38 -0.75 4.34 3.17 2dkqA2 ALA 138 HB3 -0.28 0.02 -0.02 -0.04 1.41 1.09 2dkqA2 GLY 139 H -0.12 0.14 -0.04 -0.55 8.43 7.86 2dkqA2 GLY 139 HA2 -0.07 0.03 0.35 -0.51 4.01 3.81 2dkqA2 GLY 139 HA3 -0.06 0.13 0.27 -0.51 4.01 3.84 2dkqA2 ALA 140 H -0.11 0.09 -0.47 -0.55 8.40 7.37 2dkqA2 ALA 140 HA -0.03 0.06 0.33 -0.75 4.34 3.95 2dkqA2 ALA 140 HB3 -0.07 0.04 -0.01 -0.04 1.41 1.33 2dkqA2 ILE 141 H -0.22 0.28 -0.63 -0.55 8.25 7.13 2dkqA2 ILE 141 HA -0.09 0.11 0.46 -0.75 4.18 3.91 2dkqA2 ILE 141 HB -0.59 0.00 0.19 -0.04 1.89 1.45 2dkqA2 ILE 141 HG12 -0.32 -0.03 -0.15 -0.04 1.49 0.95 2dkqA2 ILE 141 HG13 -0.31 0.18 -0.12 -0.04 1.21 0.92 2dkqA2 ILE 141 HG23 -0.24 -0.02 -0.21 -0.04 0.93 0.42 2dkqA2 ILE 141 HD13 -0.78 -0.02 -0.22 -0.04 0.88 -0.18 2dkqA2 VAL 142 H -0.17 0.41 0.07 -0.55 8.24 7.99 2dkqA2 VAL 142 HA 0.06 0.01 0.24 -0.75 4.13 3.68 2dkqA2 VAL 142 HB -0.00 0.09 0.02 -0.04 2.12 2.18 2dkqA2 VAL 142 HG13 0.17 -0.01 -0.12 -0.04 0.97 0.98 2dkqA2 VAL 142 HG23 -0.04 0.07 0.07 -0.04 0.95 1.01 2dkqA2 THR 143 H -0.02 0.38 -0.48 -0.55 8.28 7.61 2dkqA2 THR 143 HA -0.01 0.02 0.36 -0.75 4.39 4.00 2dkqA2 THR 143 HB 0.02 0.06 0.04 -0.04 4.32 4.40 2dkqA2 THR 143 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.04 2dkqA2 PHE 144 H 0.14 0.38 -0.16 -0.55 8.34 8.15 2dkqA2 PHE 144 HA -0.02 0.00 0.35 -0.75 4.62 4.19 2dkqA2 PHE 144 HB2 -0.03 0.09 0.17 -0.04 3.15 3.34 2dkqA2 PHE 144 HB3 -0.02 0.07 0.11 -0.04 3.06 3.18 2dkqA2 PHE 144 HD2 -0.01 0.01 -0.15 -0.04 7.28 7.08 2dkqA2 PHE 144 HE2 -0.01 0.07 -0.05 -0.04 7.38 7.35 2dkqA2 PHE 144 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 2dkqA2 ILE 145 H 0.11 0.42 -0.66 -0.55 8.25 7.56 2dkqA2 ILE 145 HA 0.05 0.03 0.50 -0.75 4.18 4.00 2dkqA2 ILE 145 HB 0.02 0.13 0.17 -0.04 1.89 2.18 2dkqA2 ILE 145 HG12 0.16 -0.02 -0.14 -0.04 1.49 1.45 2dkqA2 ILE 145 HG13 0.16 0.26 -0.23 -0.04 1.21 1.35 2dkqA2 ILE 145 HG23 -0.04 -0.03 -0.18 -0.04 0.93 0.65 2dkqA2 ILE 145 HD13 0.17 -0.04 -0.24 -0.04 0.88 0.72 2dkqA2 THR 146 H -0.03 0.62 0.18 -0.55 8.28 8.50 2dkqA2 THR 146 HA -0.06 -0.10 0.31 -0.75 4.39 3.79 2dkqA2 THR 146 HB -0.07 -0.03 0.11 -0.04 4.32 4.30 2dkqA2 THR 146 HG23 -0.11 -0.10 0.18 -0.04 1.22 1.14 2dkqA2 LYS 147 H -0.09 0.23 -1.06 -0.55 8.42 6.94 2dkqA2 LYS 147 HA -0.08 0.05 0.41 -0.75 4.32 3.94 2dkqA2 LYS 147 HB2 -0.24 0.07 0.05 -0.04 1.87 1.71 2dkqA2 LYS 147 HB3 -0.17 -0.06 -0.06 -0.04 1.79 1.46 2dkqA2 LYS 147 HG2 -0.06 0.01 -0.03 -0.04 1.46 1.34 2dkqA2 LYS 147 HG3 -0.07 -0.12 -0.21 -0.04 1.46 1.01 2dkqA2 LYS 147 HD2 -0.06 -0.04 -0.03 -0.04 1.69 1.52 2dkqA2 LYS 147 HD3 -0.07 0.04 0.01 -0.04 1.68 1.61 2dkqA2 LYS 147 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.85 2dkqA2 LYS 147 HE3 -0.03 -0.07 -0.04 -0.04 2.99 2.81 2dkqA2 VAL 148 H -0.22 0.36 0.02 -0.55 8.24 7.85 2dkqA2 VAL 148 HA -0.13 0.24 0.75 -0.75 4.13 4.24 2dkqA2 VAL 148 HB -0.34 -0.03 0.09 -0.04 2.12 1.80 2dkqA2 VAL 148 HG13 -0.18 0.09 0.11 -0.04 0.97 0.95 2dkqA2 VAL 148 HG23 -0.09 -0.03 -0.09 -0.04 0.95 0.70 2dkqA2 LEU 149 H -0.09 0.49 0.15 -0.55 8.37 8.37 2dkqA2 LEU 149 HA -0.04 0.00 0.31 -0.75 4.35 3.86 2dkqA2 LEU 149 HB2 -0.05 0.06 -0.21 -0.04 1.64 1.40 2dkqA2 LEU 149 HB3 -0.04 0.08 -0.19 -0.04 1.64 1.45 2dkqA2 LEU 149 HG -0.07 -0.08 -0.11 -0.04 1.64 1.34 2dkqA2 LEU 149 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.86 2dkqA2 LEU 149 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 2dkqA2 LEU 150 H -0.05 0.12 -0.24 -0.55 8.37 7.65 2dkqA2 LEU 150 HA -0.01 0.10 0.45 -0.75 4.35 4.13 2dkqA2 LEU 150 HB2 -0.04 0.18 0.17 -0.04 1.64 1.91 2dkqA2 LEU 150 HB3 -0.01 -0.04 0.18 -0.04 1.64 1.73 2dkqA2 LEU 150 HG 0.01 0.10 0.01 -0.04 1.64 1.72 2dkqA2 LEU 150 HD13 -0.04 -0.07 -0.18 -0.04 0.93 0.60 2dkqA2 LEU 150 HD23 0.01 -0.03 0.09 -0.04 0.89 0.92 2dkqA2 GLY 151 H -0.05 0.12 -1.59 -0.55 8.43 6.37 2dkqA2 GLY 151 HA2 -0.03 0.07 0.80 -0.51 4.01 4.34 2dkqA2 GLY 151 HA3 -0.05 0.16 0.30 -0.51 4.01 3.92 2dkqA2 GLN 152 H -0.02 0.20 0.02 -0.55 8.47 8.13 2dkqA2 GLN 152 HA -0.03 0.10 1.01 -0.75 4.36 4.68 2dkqA2 GLN 152 HB2 -0.02 -0.20 0.09 -0.04 2.15 1.98 2dkqA2 GLN 152 HB3 -0.02 0.22 0.00 -0.04 2.02 2.18 2dkqA2 GLN 152 HG2 -0.01 0.03 0.05 -0.04 2.40 2.43 2dkqA2 GLN 152 HG3 -0.01 -0.05 -0.20 -0.04 2.39 2.08 2dkqA2 GLN 152 HE21 -0.01 0.06 0.01 -0.04 6.97 6.99 2dkqA2 GLN 152 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 2dkqA2 ARG 153 H -0.02 -0.04 0.22 -0.55 8.46 8.07 2dkqA2 ARG 153 HA -0.01 0.31 0.93 -0.75 4.34 4.82 2dkqA2 ARG 153 HB2 -0.02 -0.13 0.11 -0.04 1.90 1.83 2dkqA2 ARG 153 HB3 -0.01 0.04 0.04 -0.04 1.80 1.83 2dkqA2 ARG 153 HG2 -0.02 0.17 -0.17 -0.04 1.67 1.62 2dkqA2 ARG 153 HG3 -0.02 -0.05 -0.10 -0.04 1.67 1.46 2dkqA2 ARG 153 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 2dkqA2 ARG 153 HD3 -0.01 0.08 0.01 -0.04 3.22 3.25 2dkqA2 LYS 154 H -0.01 -0.08 0.17 -0.55 8.42 7.94 2dkqA2 LYS 154 HA -0.01 -0.04 0.34 -0.75 4.32 3.85 2dkqA2 LYS 154 HB2 -0.01 0.16 -0.20 -0.04 1.87 1.78 2dkqA2 LYS 154 HB3 -0.01 0.02 0.14 -0.04 1.79 1.90 2dkqA2 LYS 154 HG2 -0.01 -0.11 0.00 -0.04 1.46 1.30 2dkqA2 LYS 154 HG3 -0.01 0.07 -0.05 -0.04 1.46 1.43 2dkqA2 LYS 154 HD2 -0.01 -0.06 0.06 -0.04 1.69 1.64 2dkqA2 LYS 154 HD3 -0.01 0.03 0.04 -0.04 1.68 1.71 2dkqA2 LYS 154 HE2 -0.01 0.03 0.00 -0.04 2.99 2.98 2dkqA2 LYS 154 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2dkqA2 SER 155 H -0.01 -0.07 -0.21 -0.55 8.46 7.63 2dkqA2 SER 155 HA -0.01 0.17 0.38 -0.75 4.49 4.28 2dkqA2 SER 155 HB2 -0.01 -0.14 0.10 -0.04 3.95 3.86 2dkqA2 SER 155 HB3 -0.00 0.08 -0.05 -0.04 3.93 3.92 2dkqA2 GLY 156 H -0.00 -0.03 -0.07 -0.55 8.43 7.79 2dkqA2 GLY 156 HA2 -0.00 0.01 0.27 -0.51 4.01 3.77 2dkqA2 GLY 156 HA3 -0.00 0.24 0.80 -0.51 4.01 4.54 2dkqA2 PRO 157 HA -0.00 0.12 0.40 -0.51 4.44 4.44 2dkqA2 PRO 157 HB2 -0.00 0.06 0.05 -0.04 2.28 2.34 2dkqA2 PRO 157 HB3 -0.00 -0.00 0.11 -0.04 2.02 2.08 2dkqA2 PRO 157 HG2 -0.00 0.07 -0.02 -0.04 2.03 2.04 2dkqA2 PRO 157 HG3 -0.00 0.02 0.06 -0.04 2.03 2.06 2dkqA2 PRO 157 HD2 -0.00 0.17 0.14 -0.04 3.68 3.94 2dkqA2 PRO 157 HD3 -0.00 -0.08 0.15 -0.04 3.65 3.67 2dkqA2 SER 158 H -0.00 -0.08 -0.76 -0.55 8.46 7.08 2dkqA2 SER 158 HA -0.00 -0.01 0.32 -0.75 4.49 4.04 2dkqA2 SER 158 HB2 -0.00 0.00 -0.01 -0.04 3.95 3.90 2dkqA2 SER 158 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.89 2dkqA2 SER 159 H -0.00 0.19 0.23 -0.55 8.46 8.33 2dkqA2 SER 159 HA -0.00 0.07 0.48 -0.75 4.49 4.28 2dkqA2 SER 159 HB2 -0.00 0.03 -0.11 -0.04 3.95 3.83 2dkqA2 SER 159 HB3 -0.00 -0.04 0.02 -0.04 3.93 3.87 2dkqA2 GLY 160 H -0.00 0.28 0.06 -0.55 8.43 8.22 2dkqA2 GLY 160 HA2 -0.00 0.15 0.35 -0.51 4.01 4.00 2dkqA2 GLY 160 HA3 -0.00 0.08 0.18 -0.51 4.01 3.75