============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 13 0.840 3.790 10.751 4.038 -99.200 -91.000 PHE 33 1.000 6.264 -6.392 3.065 -99.200 -91.000 TYR 53 0.840 -4.952 -8.719 -6.466 -99.200 -91.000 PHE 61 1.000 -6.049 -9.201 -1.403 -99.200 -91.000 PHE 69 1.000 -7.783 -2.649 6.378 -99.200 -91.000 TYR 78 0.840 -5.258 6.973 0.325 -99.200 -91.000 PHE 83 1.000 9.826 -1.406 -9.991 -99.200 -91.000 PHE 99 1.000 -11.733 -2.145 3.482 -99.200 -91.000 TYR 103 0.840 -7.727 8.385 -3.480 -99.200 -91.000 TRP 115 1.040 6.164 5.511 0.443 -99.200 -91.000 TRP6 115 1.020 3.858 5.551 1.104 -99.200 -91.000 TRP 122 1.040 11.038 1.807 2.457 -99.200 -91.000 TRP6 122 1.020 8.916 1.520 1.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcqA12 GLY 1 HA2 0.05 -0.02 0.14 -0.51 4.01 3.67 2dcqA12 GLY 1 HA3 0.02 -0.03 0.11 -0.51 4.01 3.60 2dcqA12 SER 2 H 0.03 0.11 0.02 -0.55 8.46 8.07 2dcqA12 SER 2 HA -0.08 0.11 0.43 -0.75 4.49 4.20 2dcqA12 SER 2 HB2 0.01 0.04 0.14 -0.04 3.95 4.11 2dcqA12 SER 2 HB3 0.07 0.01 0.07 -0.04 3.93 4.05 2dcqA12 SER 3 H -0.09 0.44 0.07 -0.55 8.46 8.33 2dcqA12 SER 3 HA -0.05 0.16 0.60 -0.75 4.49 4.45 2dcqA12 SER 3 HB2 -0.03 0.03 0.06 -0.04 3.95 3.96 2dcqA12 SER 3 HB3 -0.04 -0.02 0.10 -0.04 3.93 3.93 2dcqA12 GLY 4 H -0.06 0.11 0.08 -0.55 8.43 8.01 2dcqA12 GLY 4 HA2 -0.14 0.19 0.56 -0.51 4.01 4.11 2dcqA12 GLY 4 HA3 -0.08 0.03 0.33 -0.51 4.01 3.78 2dcqA12 SER 5 H -0.09 0.32 0.20 -0.55 8.46 8.34 2dcqA12 SER 5 HA -0.03 0.05 0.84 -0.75 4.49 4.60 2dcqA12 SER 5 HB2 -0.02 0.08 0.11 -0.04 3.95 4.08 2dcqA12 SER 5 HB3 -0.01 0.03 0.06 -0.04 3.93 3.98 2dcqA12 SER 6 H 0.01 0.02 0.11 -0.55 8.46 8.05 2dcqA12 SER 6 HA 0.07 0.09 0.31 -0.75 4.49 4.21 2dcqA12 SER 6 HB2 0.04 -0.01 0.01 -0.04 3.95 3.95 2dcqA12 SER 6 HB3 0.07 0.00 -0.01 -0.04 3.93 3.96 2dcqA12 GLY 7 H 0.12 0.33 0.28 -0.55 8.43 8.61 2dcqA12 GLY 7 HA2 0.06 0.09 0.49 -0.51 4.01 4.13 2dcqA12 GLY 7 HA3 0.10 0.12 0.39 -0.51 4.01 4.10 2dcqA12 SER 8 H 0.05 0.15 0.15 -0.55 8.46 8.26 2dcqA12 SER 8 HA 0.03 0.07 0.29 -0.75 4.49 4.13 2dcqA12 SER 8 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 2dcqA12 SER 8 HB3 -0.00 0.05 0.11 -0.04 3.93 4.04 2dcqA12 ALA 9 H 0.01 0.31 0.21 -0.55 8.40 8.38 2dcqA12 ALA 9 HA 0.03 -0.00 0.35 -0.75 4.34 3.96 2dcqA12 ALA 9 HB3 -0.07 0.05 -0.04 -0.04 1.41 1.31 2dcqA12 LYS 10 H -0.10 0.18 -0.03 -0.55 8.42 7.92 2dcqA12 LYS 10 HA -0.21 0.04 0.35 -0.75 4.32 3.75 2dcqA12 LYS 10 HB2 -0.07 -0.02 0.06 -0.04 1.87 1.80 2dcqA12 LYS 10 HB3 -0.06 0.02 -0.08 -0.04 1.79 1.63 2dcqA12 LYS 10 HG2 -0.20 0.06 0.02 -0.04 1.46 1.30 2dcqA12 LYS 10 HG3 -0.10 0.06 0.03 -0.04 1.46 1.41 2dcqA12 LYS 10 HD2 -0.00 -0.11 0.02 -0.04 1.69 1.55 2dcqA12 LYS 10 HD3 -0.12 0.08 -0.04 -0.04 1.68 1.55 2dcqA12 LYS 10 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 2dcqA12 LYS 10 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2dcqA12 ASN 11 H -0.02 0.29 -0.67 -0.55 8.53 7.58 2dcqA12 ASN 11 HA -0.02 0.02 0.22 -0.75 4.76 4.23 2dcqA12 ASN 11 HB2 0.05 -0.07 -0.00 -0.04 2.88 2.81 2dcqA12 ASN 11 HB3 0.09 0.06 -0.05 -0.04 2.79 2.85 2dcqA12 ASN 11 HD21 -0.00 0.01 -0.24 -0.04 7.03 6.75 2dcqA12 ASN 11 HD22 0.11 0.01 -0.07 -0.04 7.74 7.75 2dcqA12 ALA 12 H -0.02 0.38 -0.16 -0.55 8.40 8.06 2dcqA12 ALA 12 HA -0.40 0.08 0.41 -0.75 4.34 3.68 2dcqA12 ALA 12 HB3 0.15 0.03 0.02 -0.04 1.41 1.57 2dcqA12 TYR 13 H -0.20 0.24 -0.02 -0.55 8.29 7.76 2dcqA12 TYR 13 HA -0.18 0.02 0.30 -0.75 4.56 3.94 2dcqA12 TYR 13 HB2 -1.03 -0.02 0.06 -0.04 3.06 2.03 2dcqA12 TYR 13 HB3 -0.46 0.04 0.07 -0.04 2.98 2.58 2dcqA12 TYR 13 HD2 -0.06 -0.02 -0.13 -0.04 7.15 6.90 2dcqA12 TYR 13 HE2 0.03 0.01 -0.06 -0.04 6.85 6.79 2dcqA12 THR 14 H -0.09 0.56 -0.29 -0.55 8.28 7.91 2dcqA12 THR 14 HA -0.15 0.01 0.31 -0.75 4.39 3.82 2dcqA12 THR 14 HB -0.09 0.14 0.03 -0.04 4.32 4.36 2dcqA12 THR 14 HG23 -0.06 -0.02 -0.12 -0.04 1.22 0.98 2dcqA12 LYS 15 H -0.28 0.32 -0.36 -0.55 8.42 7.55 2dcqA12 LYS 15 HA -0.16 0.01 0.48 -0.75 4.32 3.91 2dcqA12 LYS 15 HB2 -0.75 0.13 0.20 -0.04 1.87 1.41 2dcqA12 LYS 15 HB3 -0.20 -0.07 0.02 -0.04 1.79 1.49 2dcqA12 LYS 15 HG2 -0.16 0.12 0.08 -0.04 1.46 1.46 2dcqA12 LYS 15 HG3 -0.20 -0.05 0.01 -0.04 1.46 1.18 2dcqA12 LYS 15 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.58 2dcqA12 LYS 15 HD3 -0.06 -0.01 -0.00 -0.04 1.68 1.56 2dcqA12 LYS 15 HE2 -0.04 0.00 -0.07 -0.04 2.99 2.84 2dcqA12 LYS 15 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 2dcqA12 LEU 16 H -0.42 0.47 -0.01 -0.55 8.37 7.86 2dcqA12 LEU 16 HA -0.13 0.05 0.26 -0.75 4.35 3.78 2dcqA12 LEU 16 HB2 -0.24 0.05 0.09 -0.04 1.64 1.50 2dcqA12 LEU 16 HB3 -0.11 0.03 -0.08 -0.04 1.64 1.44 2dcqA12 LEU 16 HG 0.01 0.06 -0.21 -0.04 1.64 1.45 2dcqA12 LEU 16 HD13 -0.30 -0.02 -0.15 -0.04 0.93 0.42 2dcqA12 LEU 16 HD23 0.20 -0.03 -0.15 -0.04 0.89 0.87 2dcqA12 GLY 17 H -0.35 0.40 -0.49 -0.55 8.43 7.45 2dcqA12 GLY 17 HA2 -0.17 0.15 0.61 -0.51 4.01 4.09 2dcqA12 GLY 17 HA3 -0.29 -0.03 0.30 -0.51 4.01 3.48 2dcqA12 THR 18 H -0.13 0.53 -0.24 -0.55 8.28 7.89 2dcqA12 THR 18 HA -0.06 0.09 0.78 -0.75 4.39 4.45 2dcqA12 THR 18 HB -0.09 0.20 0.01 -0.04 4.32 4.40 2dcqA12 THR 18 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.09 2dcqA12 ASP 19 H -0.07 0.37 -0.05 -0.55 8.40 8.11 2dcqA12 ASP 19 HA -0.00 0.04 0.83 -0.75 4.63 4.74 2dcqA12 ASP 19 HB2 -0.02 0.18 0.03 -0.04 2.71 2.86 2dcqA12 ASP 19 HB3 0.04 -0.19 0.02 -0.04 2.70 2.54 2dcqA12 ASP 20 H 0.00 0.17 0.13 -0.55 8.40 8.15 2dcqA12 ASP 20 HA -0.00 0.21 0.36 -0.75 4.63 4.45 2dcqA12 ASP 20 HB2 0.00 0.04 0.10 -0.04 2.71 2.82 2dcqA12 ASP 20 HB3 -0.00 0.02 0.12 -0.04 2.70 2.80 2dcqA12 ASN 21 H 0.04 -0.01 -0.22 -0.55 8.53 7.79 2dcqA12 ASN 21 HA 0.06 0.06 0.31 -0.75 4.76 4.44 2dcqA12 ASN 21 HB2 0.08 -0.05 0.02 -0.04 2.88 2.89 2dcqA12 ASN 21 HB3 0.07 -0.00 -0.03 -0.04 2.79 2.80 2dcqA12 ASN 21 HD21 0.04 -0.03 -0.12 -0.04 7.03 6.87 2dcqA12 ASN 21 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.65 2dcqA12 ALA 22 H 0.08 0.11 -0.35 -0.55 8.40 7.69 2dcqA12 ALA 22 HA 0.23 0.05 0.35 -0.75 4.34 4.20 2dcqA12 ALA 22 HB3 0.12 0.03 0.03 -0.04 1.41 1.56 2dcqA12 GLN 23 H 0.34 0.47 0.34 -0.55 8.47 9.07 2dcqA12 GLN 23 HA 0.15 0.23 0.75 -0.75 4.36 4.73 2dcqA12 GLN 23 HB2 0.42 -0.07 -0.11 -0.04 2.15 2.35 2dcqA12 GLN 23 HB3 0.39 -0.12 0.02 -0.04 2.02 2.26 2dcqA12 GLN 23 HG2 0.23 0.30 -0.34 -0.04 2.40 2.55 2dcqA12 GLN 23 HG3 0.50 -0.11 -0.11 -0.04 2.39 2.62 2dcqA12 GLN 23 HE21 0.06 -0.08 -0.02 -0.04 6.97 6.88 2dcqA12 GLN 23 HE22 -0.06 -0.00 -0.00 -0.04 7.69 7.58 2dcqA12 LEU 24 H 0.13 0.26 0.17 -0.55 8.37 8.39 2dcqA12 LEU 24 HA 0.23 0.35 1.00 -0.75 4.35 5.18 2dcqA12 LEU 24 HB2 0.13 0.09 -0.23 -0.04 1.64 1.59 2dcqA12 LEU 24 HB3 0.03 -0.10 0.12 -0.04 1.64 1.65 2dcqA12 LEU 24 HG -0.05 -0.04 -0.07 -0.04 1.64 1.43 2dcqA12 LEU 24 HD13 -0.02 -0.03 -0.21 -0.04 0.93 0.63 2dcqA12 LEU 24 HD23 0.31 0.06 -0.05 -0.04 0.89 1.17 2dcqA12 LEU 25 H 0.16 0.67 0.15 -0.55 8.37 8.81 2dcqA12 LEU 25 HA 0.14 0.20 0.86 -0.75 4.35 4.80 2dcqA12 LEU 25 HB2 0.15 0.01 -0.13 -0.04 1.64 1.63 2dcqA12 LEU 25 HB3 0.12 -0.12 0.11 -0.04 1.64 1.70 2dcqA12 LEU 25 HG 0.09 -0.01 -0.10 -0.04 1.64 1.58 2dcqA12 LEU 25 HD13 0.24 -0.01 -0.22 -0.04 0.93 0.90 2dcqA12 LEU 25 HD23 0.27 0.02 -0.13 -0.04 0.89 1.01 2dcqA12 ASP 26 H 0.07 0.76 0.11 -0.55 8.40 8.79 2dcqA12 ASP 26 HA 0.10 0.13 0.80 -0.75 4.63 4.91 2dcqA12 ASP 26 HB2 -0.01 0.04 0.13 -0.04 2.71 2.83 2dcqA12 ASP 26 HB3 0.12 0.04 0.29 -0.04 2.70 3.10 2dcqA12 ILE 27 H 0.13 0.49 0.36 -0.55 8.25 8.68 2dcqA12 ILE 27 HA 0.21 0.42 0.56 -0.75 4.18 4.62 2dcqA12 ILE 27 HB 0.17 -0.21 0.26 -0.04 1.89 2.07 2dcqA12 ILE 27 HG12 0.10 0.11 -0.13 -0.04 1.49 1.52 2dcqA12 ILE 27 HG13 0.10 -0.12 -0.08 -0.04 1.21 1.07 2dcqA12 ILE 27 HG23 0.18 0.10 -0.02 -0.04 0.93 1.16 2dcqA12 ILE 27 HD13 0.06 -0.04 -0.08 -0.04 0.88 0.78 2dcqA12 ARG 28 H 0.11 0.13 -0.31 -0.55 8.46 7.83 2dcqA12 ARG 28 HA 0.00 -0.08 0.47 -0.75 4.34 3.98 2dcqA12 ARG 28 HB2 -0.19 0.12 -0.05 -0.04 1.90 1.74 2dcqA12 ARG 28 HB3 -0.15 -0.04 0.07 -0.04 1.80 1.64 2dcqA12 ARG 28 HG2 0.01 -0.29 -0.13 -0.04 1.67 1.22 2dcqA12 ARG 28 HG3 0.06 0.16 -0.10 -0.04 1.67 1.74 2dcqA12 ARG 28 HD2 -0.02 -0.04 -0.07 -0.04 3.22 3.06 2dcqA12 ARG 28 HD3 0.05 0.15 -0.44 -0.04 3.22 2.94 2dcqA12 ALA 29 H -0.08 0.03 0.19 -0.55 8.40 8.00 2dcqA12 ALA 29 HA -0.02 0.15 0.47 -0.75 4.34 4.18 2dcqA12 ALA 29 HB3 -0.05 0.02 0.14 -0.04 1.41 1.47 2dcqA12 THR 30 H 0.01 0.21 0.18 -0.55 8.28 8.13 2dcqA12 THR 30 HA 0.09 0.15 0.28 -0.75 4.39 4.16 2dcqA12 THR 30 HB 0.07 0.02 0.08 -0.04 4.32 4.45 2dcqA12 THR 30 HG23 0.22 0.03 0.03 -0.04 1.22 1.46 2dcqA12 ALA 31 H -0.06 0.03 -0.31 -0.55 8.40 7.51 2dcqA12 ALA 31 HA -0.02 0.14 0.41 -0.75 4.34 4.12 2dcqA12 ALA 31 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 2dcqA12 ASP 32 H -0.31 0.47 -0.36 -0.55 8.40 7.66 2dcqA12 ASP 32 HA -0.10 0.03 0.41 -0.75 4.63 4.22 2dcqA12 ASP 32 HB2 -0.29 -0.02 0.11 -0.04 2.71 2.48 2dcqA12 ASP 32 HB3 -0.40 0.11 0.02 -0.04 2.70 2.39 2dcqA12 PHE 33 H -0.74 0.29 -0.29 -0.55 8.34 7.05 2dcqA12 PHE 33 HA -0.01 0.12 0.29 -0.75 4.62 4.26 2dcqA12 PHE 33 HB2 -0.02 0.16 -0.00 -0.04 3.15 3.24 2dcqA12 PHE 33 HB3 -0.06 0.00 -0.01 -0.04 3.06 2.95 2dcqA12 PHE 33 HD2 -0.06 0.12 -0.09 -0.04 7.28 7.21 2dcqA12 PHE 33 HE2 -0.04 -0.05 -0.09 -0.04 7.38 7.16 2dcqA12 PHE 33 HZ -0.01 0.03 -0.09 -0.04 7.32 7.21 2dcqA12 ARG 34 H 0.02 0.27 -0.66 -0.55 8.46 7.54 2dcqA12 ARG 34 HA 0.06 0.11 0.70 -0.75 4.34 4.46 2dcqA12 ARG 34 HB2 0.02 0.08 0.06 -0.04 1.90 2.03 2dcqA12 ARG 34 HB3 0.03 -0.02 0.08 -0.04 1.80 1.85 2dcqA12 ARG 34 HG2 0.04 0.01 0.11 -0.04 1.67 1.79 2dcqA12 ARG 34 HG3 0.03 -0.05 0.00 -0.04 1.67 1.62 2dcqA12 ARG 34 HD2 0.06 0.03 -0.11 -0.04 3.22 3.17 2dcqA12 ARG 34 HD3 0.13 0.00 -0.21 -0.04 3.22 3.10 2dcqA12 GLN 35 H 0.02 0.12 0.00 -0.55 8.47 8.07 2dcqA12 GLN 35 HA 0.04 0.20 0.83 -0.75 4.36 4.68 2dcqA12 GLN 35 HB2 0.02 0.02 0.08 -0.04 2.15 2.24 2dcqA12 GLN 35 HB3 0.01 -0.00 -0.04 -0.04 2.02 1.94 2dcqA12 GLN 35 HG2 -0.01 -0.05 0.08 -0.04 2.40 2.38 2dcqA12 GLN 35 HG3 0.01 0.03 -0.14 -0.04 2.39 2.26 2dcqA12 GLN 35 HE21 -0.01 -0.07 -0.06 -0.04 6.97 6.79 2dcqA12 GLN 35 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 2dcqA12 VAL 36 H 0.07 0.43 0.27 -0.55 8.24 8.46 2dcqA12 VAL 36 HA 0.10 0.16 0.81 -0.75 4.13 4.45 2dcqA12 VAL 36 HB 0.16 0.11 0.11 -0.04 2.12 2.46 2dcqA12 VAL 36 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.86 2dcqA12 VAL 36 HG23 -0.02 -0.04 -0.03 -0.04 0.95 0.83 2dcqA12 GLY 37 H 0.18 0.24 0.17 -0.55 8.43 8.47 2dcqA12 GLY 37 HA2 0.11 0.22 0.11 -0.51 4.01 3.95 2dcqA12 GLY 37 HA3 0.22 0.06 0.56 -0.51 4.01 4.33 2dcqA12 SER 38 H -0.48 0.22 0.07 -0.55 8.46 7.73 2dcqA12 SER 38 HA -0.43 0.16 0.77 -0.75 4.49 4.22 2dcqA12 SER 38 HB2 -0.44 0.02 -0.06 -0.04 3.95 3.43 2dcqA12 SER 38 HB3 -0.48 0.05 0.03 -0.04 3.93 3.49 2dcqA12 PRO 39 HA -1.02 0.11 0.46 -0.51 4.44 3.49 2dcqA12 PRO 39 HB2 -0.58 0.05 -0.03 -0.04 2.28 1.68 2dcqA12 PRO 39 HB3 -1.20 0.08 0.05 -0.04 2.02 0.91 2dcqA12 PRO 39 HG2 -0.42 -0.00 0.12 -0.04 2.03 1.68 2dcqA12 PRO 39 HG3 -0.52 0.04 0.04 -0.04 2.03 1.55 2dcqA12 PRO 39 HD2 -0.47 0.10 0.19 -0.04 3.68 3.47 2dcqA12 PRO 39 HD3 -0.72 0.13 0.13 -0.04 3.65 3.15 2dcqA12 ASN 40 H -0.06 0.29 -0.03 -0.55 8.53 8.19 2dcqA12 ASN 40 HA -0.10 0.11 0.73 -0.75 4.76 4.75 2dcqA12 ASN 40 HB2 -0.05 0.09 -0.29 -0.04 2.88 2.59 2dcqA12 ASN 40 HB3 0.09 0.01 -0.10 -0.04 2.79 2.76 2dcqA12 ASN 40 HD21 0.06 0.08 -0.01 -0.04 7.03 7.12 2dcqA12 ASN 40 HD22 0.04 0.01 -0.02 -0.04 7.74 7.73 2dcqA12 ILE 41 H -0.02 0.32 -0.41 -0.55 8.25 7.60 2dcqA12 ILE 41 HA 0.27 0.20 0.64 -0.75 4.18 4.53 2dcqA12 ILE 41 HB 0.14 0.09 0.05 -0.04 1.89 2.13 2dcqA12 ILE 41 HG12 -0.03 -0.10 -0.08 -0.04 1.49 1.24 2dcqA12 ILE 41 HG13 -0.01 0.05 -0.08 -0.04 1.21 1.13 2dcqA12 ILE 41 HG23 0.47 -0.02 -0.13 -0.04 0.93 1.21 2dcqA12 ILE 41 HD13 0.04 0.03 -0.32 -0.04 0.88 0.58 2dcqA12 LYS 42 H 0.01 -0.01 -0.46 -0.55 8.42 7.40 2dcqA12 LYS 42 HA -0.01 0.06 -0.10 -0.75 4.32 3.51 2dcqA12 LYS 42 HB2 -0.04 -0.03 0.02 -0.04 1.87 1.78 2dcqA12 LYS 42 HB3 -0.01 0.07 -0.04 -0.04 1.79 1.76 2dcqA12 LYS 42 HG2 -0.05 -0.09 -0.10 -0.04 1.46 1.18 2dcqA12 LYS 42 HG3 -0.05 0.03 -0.02 -0.04 1.46 1.38 2dcqA12 LYS 42 HD2 -0.02 0.03 -0.09 -0.04 1.69 1.57 2dcqA12 LYS 42 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.54 2dcqA12 LYS 42 HE2 -0.03 0.04 -0.04 -0.04 2.99 2.93 2dcqA12 LYS 42 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2dcqA12 GLY 43 H 0.05 0.13 -0.36 -0.55 8.43 7.71 2dcqA12 GLY 43 HA2 0.02 0.10 0.40 -0.51 4.01 4.01 2dcqA12 GLY 43 HA3 0.04 0.03 0.24 -0.51 4.01 3.81 2dcqA12 LEU 44 H 0.02 0.29 -0.68 -0.55 8.37 7.45 2dcqA12 LEU 44 HA -0.03 0.15 0.70 -0.75 4.35 4.41 2dcqA12 LEU 44 HB2 -0.01 0.10 -0.01 -0.04 1.64 1.68 2dcqA12 LEU 44 HB3 -0.08 0.11 -0.05 -0.04 1.64 1.57 2dcqA12 LEU 44 HG 0.07 -0.13 -0.18 -0.04 1.64 1.35 2dcqA12 LEU 44 HD13 -0.15 -0.02 -0.10 -0.04 0.93 0.62 2dcqA12 LEU 44 HD23 -0.21 0.02 -0.04 -0.04 0.89 0.61 2dcqA12 GLY 45 H -0.00 0.17 0.09 -0.55 8.43 8.14 2dcqA12 GLY 45 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.79 2dcqA12 GLY 45 HA3 -0.01 0.20 0.58 -0.51 4.01 4.26 2dcqA12 LYS 46 H -0.01 0.24 0.21 -0.55 8.42 8.30 2dcqA12 LYS 46 HA -0.03 -0.03 0.38 -0.75 4.32 3.89 2dcqA12 LYS 46 HB2 -0.06 0.01 0.10 -0.04 1.87 1.88 2dcqA12 LYS 46 HB3 -0.04 0.09 0.33 -0.04 1.79 2.12 2dcqA12 LYS 46 HG2 -0.04 -0.03 -0.06 -0.04 1.46 1.28 2dcqA12 LYS 46 HG3 -0.02 0.09 -0.44 -0.04 1.46 1.05 2dcqA12 LYS 46 HD2 -0.00 -0.12 -0.17 -0.04 1.69 1.36 2dcqA12 LYS 46 HD3 -0.01 0.11 -0.24 -0.04 1.68 1.50 2dcqA12 LYS 46 HE2 0.04 -0.09 -0.03 -0.04 2.99 2.87 2dcqA12 LYS 46 HE3 0.02 -0.08 0.00 -0.04 2.99 2.90 2dcqA12 LYS 47 H -0.07 0.13 0.13 -0.55 8.42 8.06 2dcqA12 LYS 47 HA -0.08 -0.02 0.64 -0.75 4.32 4.10 2dcqA12 LYS 47 HB2 -0.10 0.01 0.13 -0.04 1.87 1.87 2dcqA12 LYS 47 HB3 -0.14 0.23 0.07 -0.04 1.79 1.92 2dcqA12 LYS 47 HG2 -0.09 -0.08 0.06 -0.04 1.46 1.31 2dcqA12 LYS 47 HG3 -0.12 0.04 0.06 -0.04 1.46 1.40 2dcqA12 LYS 47 HD2 -0.17 -0.21 0.22 -0.04 1.69 1.49 2dcqA12 LYS 47 HD3 -0.14 -0.08 0.12 -0.04 1.68 1.53 2dcqA12 LYS 47 HE2 -0.28 0.03 -0.00 -0.04 2.99 2.70 2dcqA12 LYS 47 HE3 -0.19 -0.00 0.02 -0.04 2.99 2.79 2dcqA12 ALA 48 H -0.14 0.07 0.16 -0.55 8.40 7.94 2dcqA12 ALA 48 HA -0.06 0.11 0.71 -0.75 4.34 4.35 2dcqA12 ALA 48 HB3 -0.13 0.00 0.04 -0.04 1.41 1.28 2dcqA12 VAL 49 H -0.05 0.57 0.35 -0.55 8.24 8.56 2dcqA12 VAL 49 HA -0.12 0.13 0.75 -0.75 4.13 4.14 2dcqA12 VAL 49 HB 0.04 -0.02 0.14 -0.04 2.12 2.24 2dcqA12 VAL 49 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 2dcqA12 VAL 49 HG23 -0.44 0.02 0.00 -0.04 0.95 0.50 2dcqA12 SER 50 H -0.06 0.29 0.08 -0.55 8.46 8.22 2dcqA12 SER 50 HA 0.08 0.23 0.80 -0.75 4.49 4.85 2dcqA12 SER 50 HB2 0.02 -0.03 0.03 -0.04 3.95 3.94 2dcqA12 SER 50 HB3 -0.38 0.01 0.00 -0.04 3.93 3.52 2dcqA12 THR 51 H 0.19 0.56 -0.07 -0.55 8.28 8.41 2dcqA12 THR 51 HA 0.14 0.05 0.32 -0.75 4.39 4.15 2dcqA12 THR 51 HB 0.12 -0.08 -0.03 -0.04 4.32 4.29 2dcqA12 THR 51 HG23 0.04 0.03 -0.10 -0.04 1.22 1.15 2dcqA12 VAL 52 H 0.18 0.10 -0.00 -0.55 8.24 7.96 2dcqA12 VAL 52 HA 0.16 0.18 0.27 -0.75 4.13 3.98 2dcqA12 VAL 52 HB 0.09 0.01 0.04 -0.04 2.12 2.23 2dcqA12 VAL 52 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 2dcqA12 VAL 52 HG23 0.09 0.04 0.07 -0.04 0.95 1.12 2dcqA12 TYR 53 H 0.16 0.22 0.31 -0.55 8.29 8.43 2dcqA12 TYR 53 HA -0.72 0.13 0.61 -0.75 4.56 3.83 2dcqA12 TYR 53 HB2 -0.41 0.07 0.09 -0.04 3.06 2.77 2dcqA12 TYR 53 HB3 -0.17 -0.10 0.13 -0.04 2.98 2.81 2dcqA12 TYR 53 HD2 -0.97 -0.03 -0.08 -0.04 7.15 6.03 2dcqA12 TYR 53 HE2 -0.21 0.05 -0.15 -0.04 6.85 6.50 2dcqA12 ASN 54 H -0.65 0.29 0.05 -0.55 8.53 7.67 2dcqA12 ASN 54 HA -0.51 0.08 0.70 -0.75 4.76 4.27 2dcqA12 ASN 54 HB2 -0.08 0.11 0.08 -0.04 2.88 2.95 2dcqA12 ASN 54 HB3 -0.15 -0.09 0.01 -0.04 2.79 2.53 2dcqA12 ASN 54 HD21 0.04 0.26 -0.35 -0.04 7.03 6.95 2dcqA12 ASN 54 HD22 0.01 -0.07 -0.19 -0.04 7.74 7.46 2dcqA12 GLY 55 H -0.68 0.20 0.02 -0.55 8.43 7.43 2dcqA12 GLY 55 HA2 -0.13 0.11 0.34 -0.51 4.01 3.82 2dcqA12 GLY 55 HA3 -0.17 0.07 0.26 -0.51 4.01 3.67 2dcqA12 GLU 56 H -0.18 -0.02 -0.48 -0.55 8.60 7.38 2dcqA12 GLU 56 HA -0.04 0.08 0.33 -0.75 4.29 3.91 2dcqA12 GLU 56 HB2 -0.07 -0.03 0.04 -0.04 2.09 1.99 2dcqA12 GLU 56 HB3 -0.07 -0.01 -0.05 -0.04 1.99 1.82 2dcqA12 GLU 56 HG2 -0.01 0.04 -0.22 -0.04 2.34 2.11 2dcqA12 GLU 56 HG3 -0.02 0.02 0.02 -0.04 2.34 2.31 2dcqA12 ASP 57 H -0.02 0.29 -0.50 -0.55 8.40 7.61 2dcqA12 ASP 57 HA 0.04 0.14 0.69 -0.75 4.63 4.74 2dcqA12 ASP 57 HB2 0.02 0.08 -0.29 -0.04 2.71 2.48 2dcqA12 ASP 57 HB3 0.05 0.05 -0.01 -0.04 2.70 2.76 2dcqA12 LYS 58 H 0.07 0.25 0.00 -0.55 8.42 8.19 2dcqA12 LYS 58 HA 0.22 0.04 0.41 -0.75 4.32 4.24 2dcqA12 LYS 58 HB2 0.08 0.04 0.14 -0.04 1.87 2.09 2dcqA12 LYS 58 HB3 0.11 0.02 0.00 -0.04 1.79 1.89 2dcqA12 LYS 58 HG2 0.09 0.08 0.05 -0.04 1.46 1.63 2dcqA12 LYS 58 HG3 0.07 0.05 0.04 -0.04 1.46 1.57 2dcqA12 LYS 58 HD2 0.08 0.04 -0.01 -0.04 1.69 1.75 2dcqA12 LYS 58 HD3 0.20 -0.07 -0.01 -0.04 1.68 1.76 2dcqA12 LYS 58 HE2 0.14 -0.08 -0.05 -0.04 2.99 2.97 2dcqA12 LYS 58 HE3 0.15 0.04 0.03 -0.04 2.99 3.17 2dcqA12 PRO 59 HA 0.08 0.11 0.53 -0.51 4.44 4.65 2dcqA12 PRO 59 HB2 0.04 0.08 -0.00 -0.04 2.28 2.36 2dcqA12 PRO 59 HB3 0.05 0.09 0.09 -0.04 2.02 2.21 2dcqA12 PRO 59 HG2 0.05 -0.00 0.04 -0.04 2.03 2.08 2dcqA12 PRO 59 HG3 0.04 0.11 0.05 -0.04 2.03 2.20 2dcqA12 PRO 59 HD2 0.07 -0.01 0.01 -0.04 3.68 3.71 2dcqA12 PRO 59 HD3 0.06 0.19 0.13 -0.04 3.65 3.99 2dcqA12 GLY 60 H 0.08 0.10 -0.31 -0.55 8.43 7.75 2dcqA12 GLY 60 HA2 0.06 0.07 0.31 -0.51 4.01 3.94 2dcqA12 GLY 60 HA3 0.07 0.01 0.28 -0.51 4.01 3.86 2dcqA12 PHE 61 H 0.20 0.09 -1.07 -0.55 8.34 7.02 2dcqA12 PHE 61 HA 0.06 0.15 0.77 -0.75 4.62 4.84 2dcqA12 PHE 61 HB2 0.08 -0.00 0.07 -0.04 3.15 3.25 2dcqA12 PHE 61 HB3 0.12 0.17 0.17 -0.04 3.06 3.49 2dcqA12 PHE 61 HD2 0.11 0.14 0.00 -0.04 7.28 7.49 2dcqA12 PHE 61 HE2 0.05 0.11 -0.25 -0.04 7.38 7.25 2dcqA12 PHE 61 HZ 0.04 -0.02 -0.09 -0.04 7.32 7.21 2dcqA12 LEU 62 H 0.16 0.54 0.23 -0.55 8.37 8.76 2dcqA12 LEU 62 HA -0.29 -0.05 0.39 -0.75 4.35 3.64 2dcqA12 LEU 62 HB2 0.05 0.06 0.22 -0.04 1.64 1.93 2dcqA12 LEU 62 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 2dcqA12 LEU 62 HG 0.25 0.06 0.10 -0.04 1.64 2.01 2dcqA12 LEU 62 HD13 0.08 0.00 -0.09 -0.04 0.93 0.88 2dcqA12 LEU 62 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2dcqA12 LYS 63 H -0.02 0.33 -0.46 -0.55 8.42 7.71 2dcqA12 LYS 63 HA -0.00 0.04 0.34 -0.75 4.32 3.95 2dcqA12 LYS 63 HB2 0.01 -0.00 0.02 -0.04 1.87 1.86 2dcqA12 LYS 63 HB3 0.01 0.02 0.02 -0.04 1.79 1.80 2dcqA12 LYS 63 HG2 0.03 -0.04 -0.10 -0.04 1.46 1.30 2dcqA12 LYS 63 HG3 0.02 -0.08 -0.38 -0.04 1.46 0.98 2dcqA12 LYS 63 HD2 -0.03 0.05 -0.28 -0.04 1.69 1.39 2dcqA12 LYS 63 HD3 -0.00 -0.03 -0.31 -0.04 1.68 1.30 2dcqA12 LYS 63 HE2 0.06 0.35 -0.04 -0.04 2.99 3.32 2dcqA12 LYS 63 HE3 0.03 -0.08 -0.05 -0.04 2.99 2.85 2dcqA12 LYS 64 H -0.16 0.39 -0.47 -0.55 8.42 7.63 2dcqA12 LYS 64 HA -0.01 0.20 0.90 -0.75 4.32 4.65 2dcqA12 LYS 64 HB2 -0.18 -0.00 0.08 -0.04 1.87 1.72 2dcqA12 LYS 64 HB3 -0.03 -0.01 -0.00 -0.04 1.79 1.70 2dcqA12 LYS 64 HG2 -0.03 -0.00 -0.13 -0.04 1.46 1.26 2dcqA12 LYS 64 HG3 -0.08 0.07 0.03 -0.04 1.46 1.44 2dcqA12 LYS 64 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 2dcqA12 LYS 64 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 2dcqA12 LYS 64 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2dcqA12 LYS 64 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 2dcqA12 LEU 65 H -0.14 0.13 0.02 -0.55 8.37 7.84 2dcqA12 LEU 65 HA 0.35 0.02 0.35 -0.75 4.35 4.33 2dcqA12 LEU 65 HB2 -0.07 0.07 0.16 -0.04 1.64 1.75 2dcqA12 LEU 65 HB3 0.03 0.04 -0.01 -0.04 1.64 1.66 2dcqA12 LEU 65 HG 0.12 -0.00 -0.04 -0.04 1.64 1.68 2dcqA12 LEU 65 HD13 -0.42 -0.02 -0.05 -0.04 0.93 0.41 2dcqA12 LEU 65 HD23 -0.59 -0.00 -0.07 -0.04 0.89 0.19 2dcqA12 SER 66 H 0.04 0.56 -0.13 -0.55 8.46 8.38 2dcqA12 SER 66 HA 0.05 0.06 0.21 -0.75 4.49 4.07 2dcqA12 SER 66 HB2 0.03 0.05 0.01 -0.04 3.95 4.00 2dcqA12 SER 66 HB3 0.02 0.04 -0.12 -0.04 3.93 3.83 2dcqA12 LEU 67 H 0.10 0.08 -0.82 -0.55 8.37 7.19 2dcqA12 LEU 67 HA 0.04 0.19 0.75 -0.75 4.35 4.59 2dcqA12 LEU 67 HB2 0.02 -0.04 0.06 -0.04 1.64 1.64 2dcqA12 LEU 67 HB3 0.02 0.03 -0.13 -0.04 1.64 1.52 2dcqA12 LEU 67 HG 0.03 0.07 -0.06 -0.04 1.64 1.64 2dcqA12 LEU 67 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.80 2dcqA12 LEU 67 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2dcqA12 LYS 68 H 0.16 0.25 0.10 -0.55 8.42 8.38 2dcqA12 LYS 68 HA -0.02 0.05 0.48 -0.75 4.32 4.07 2dcqA12 LYS 68 HB2 0.23 0.04 0.05 -0.04 1.87 2.15 2dcqA12 LYS 68 HB3 -0.19 -0.06 -0.04 -0.04 1.79 1.45 2dcqA12 LYS 68 HG2 -0.00 -0.10 -0.05 -0.04 1.46 1.27 2dcqA12 LYS 68 HG3 -0.09 -0.02 0.05 -0.04 1.46 1.36 2dcqA12 LYS 68 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 2dcqA12 LYS 68 HD3 0.02 0.16 0.03 -0.04 1.68 1.85 2dcqA12 LYS 68 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 2dcqA12 LYS 68 HE3 -0.04 -0.03 0.02 -0.04 2.99 2.90 2dcqA12 PHE 69 H 0.33 0.28 -0.31 -0.55 8.34 8.08 2dcqA12 PHE 69 HA 0.02 0.12 0.83 -0.75 4.62 4.84 2dcqA12 PHE 69 HB2 -0.01 0.07 -0.06 -0.04 3.15 3.11 2dcqA12 PHE 69 HB3 -0.01 -0.08 -0.18 -0.04 3.06 2.75 2dcqA12 PHE 69 HD2 0.17 0.09 -0.08 -0.04 7.28 7.42 2dcqA12 PHE 69 HE2 0.12 -0.06 -0.12 -0.04 7.38 7.27 2dcqA12 PHE 69 HZ 0.05 -0.08 -0.16 -0.04 7.32 7.09 2dcqA12 LYS 70 H 0.07 0.15 0.07 -0.55 8.42 8.16 2dcqA12 LYS 70 HA 0.02 0.16 0.49 -0.75 4.32 4.24 2dcqA12 LYS 70 HB2 0.00 0.00 0.01 -0.04 1.87 1.84 2dcqA12 LYS 70 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 2dcqA12 LYS 70 HG2 0.01 0.02 0.10 -0.04 1.46 1.56 2dcqA12 LYS 70 HG3 0.03 -0.10 0.06 -0.04 1.46 1.41 2dcqA12 LYS 70 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 2dcqA12 LYS 70 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 2dcqA12 LYS 70 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.95 2dcqA12 LYS 70 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2dcqA12 ASP 71 H 0.05 0.08 -0.18 -0.55 8.40 7.80 2dcqA12 ASP 71 HA -0.06 0.21 0.76 -0.75 4.63 4.78 2dcqA12 ASP 71 HB2 -0.00 0.04 -0.21 -0.04 2.71 2.49 2dcqA12 ASP 71 HB3 0.01 0.03 0.07 -0.04 2.70 2.78 2dcqA12 PRO 72 HA -0.70 0.06 0.47 -0.51 4.44 3.76 2dcqA12 PRO 72 HB2 -1.56 0.12 -0.13 -0.04 2.28 0.67 2dcqA12 PRO 72 HB3 -1.70 -0.00 -0.03 -0.04 2.02 0.25 2dcqA12 PRO 72 HG2 -0.34 0.07 0.05 -0.04 2.03 1.77 2dcqA12 PRO 72 HG3 -0.35 0.11 -0.06 -0.04 2.03 1.69 2dcqA12 PRO 72 HD2 -0.15 0.17 0.06 -0.04 3.68 3.71 2dcqA12 PRO 72 HD3 -0.15 0.24 -0.48 -0.04 3.65 3.22 2dcqA12 GLU 73 H -0.21 0.18 -0.12 -0.55 8.60 7.89 2dcqA12 GLU 73 HA -0.09 0.17 0.03 -0.75 4.29 3.64 2dcqA12 GLU 73 HB2 -0.05 0.01 0.03 -0.04 2.09 2.04 2dcqA12 GLU 73 HB3 -0.09 0.11 0.07 -0.04 1.99 2.04 2dcqA12 GLU 73 HG2 -0.08 0.03 0.03 -0.04 2.34 2.27 2dcqA12 GLU 73 HG3 -0.06 -0.06 -0.11 -0.04 2.34 2.07 2dcqA12 ASN 74 H -0.05 0.15 -0.56 -0.55 8.53 7.52 2dcqA12 ASN 74 HA 0.01 0.16 0.69 -0.75 4.76 4.88 2dcqA12 ASN 74 HB2 0.01 0.01 -0.04 -0.04 2.88 2.82 2dcqA12 ASN 74 HB3 0.02 -0.03 0.12 -0.04 2.79 2.86 2dcqA12 ASN 74 HD21 -0.02 -0.03 -0.19 -0.04 7.03 6.75 2dcqA12 ASN 74 HD22 -0.02 0.02 -0.21 -0.04 7.74 7.49 2dcqA12 THR 75 H -0.00 0.20 -0.09 -0.55 8.28 7.84 2dcqA12 THR 75 HA 0.11 0.10 0.56 -0.75 4.39 4.41 2dcqA12 THR 75 HB 0.07 -0.04 0.24 -0.04 4.32 4.55 2dcqA12 THR 75 HG23 0.38 -0.02 -0.30 -0.04 1.22 1.24 2dcqA12 THR 76 H 0.14 0.17 -0.03 -0.55 8.28 8.01 2dcqA12 THR 76 HA 0.07 0.36 0.89 -0.75 4.39 4.96 2dcqA12 THR 76 HB 0.21 -0.08 0.13 -0.04 4.32 4.54 2dcqA12 THR 76 HG23 -0.09 0.01 -0.15 -0.04 1.22 0.96 2dcqA12 LEU 77 H 0.02 0.32 0.16 -0.55 8.37 8.34 2dcqA12 LEU 77 HA 0.19 0.10 0.68 -0.75 4.35 4.56 2dcqA12 LEU 77 HB2 -0.16 0.07 -0.00 -0.04 1.64 1.50 2dcqA12 LEU 77 HB3 -0.12 -0.10 -0.19 -0.04 1.64 1.19 2dcqA12 LEU 77 HG 0.11 0.08 -0.17 -0.04 1.64 1.62 2dcqA12 LEU 77 HD13 -0.55 -0.01 -0.15 -0.04 0.93 0.18 2dcqA12 LEU 77 HD23 0.27 0.00 -0.45 -0.04 0.89 0.66 2dcqA12 TYR 78 H 0.28 0.41 0.05 -0.55 8.29 8.48 2dcqA12 TYR 78 HA 0.16 0.15 0.89 -0.75 4.56 5.01 2dcqA12 TYR 78 HB2 0.15 0.15 0.23 -0.04 3.06 3.55 2dcqA12 TYR 78 HB3 0.18 -0.03 0.01 -0.04 2.98 3.10 2dcqA12 TYR 78 HD2 0.05 0.06 -0.07 -0.04 7.15 7.15 2dcqA12 TYR 78 HE2 -0.53 0.01 -0.10 -0.04 6.85 6.18 2dcqA12 ILE 79 H 0.10 0.54 0.23 -0.55 8.25 8.57 2dcqA12 ILE 79 HA 0.12 0.13 0.78 -0.75 4.18 4.46 2dcqA12 ILE 79 HB 0.06 0.03 0.14 -0.04 1.89 2.09 2dcqA12 ILE 79 HG12 -0.03 -0.07 -0.03 -0.04 1.49 1.32 2dcqA12 ILE 79 HG13 0.02 0.00 -0.03 -0.04 1.21 1.16 2dcqA12 ILE 79 HG23 0.05 -0.03 0.00 -0.04 0.93 0.91 2dcqA12 ILE 79 HD13 -0.05 0.03 -0.19 -0.04 0.88 0.63 2dcqA12 LEU 80 H 0.12 0.53 0.26 -0.55 8.37 8.74 2dcqA12 LEU 80 HA 0.17 0.09 0.67 -0.75 4.35 4.53 2dcqA12 LEU 80 HB2 0.10 0.11 -0.25 -0.04 1.64 1.56 2dcqA12 LEU 80 HB3 0.04 -0.10 0.09 -0.04 1.64 1.62 2dcqA12 LEU 80 HG 0.32 0.09 0.01 -0.04 1.64 2.01 2dcqA12 LEU 80 HD13 -0.56 0.01 -0.05 -0.04 0.93 0.29 2dcqA12 LEU 80 HD23 0.15 -0.05 -0.19 -0.04 0.89 0.76 2dcqA12 ASP 81 H 0.11 0.22 0.09 -0.55 8.40 8.26 2dcqA12 ASP 81 HA 0.07 0.14 0.68 -0.75 4.63 4.77 2dcqA12 ASP 81 HB2 0.08 0.00 0.00 -0.04 2.71 2.75 2dcqA12 ASP 81 HB3 0.08 0.12 -0.23 -0.04 2.70 2.64 2dcqA12 LYS 82 H 0.05 0.06 0.08 -0.55 8.42 8.05 2dcqA12 LYS 82 HA -0.10 0.18 0.81 -0.75 4.32 4.45 2dcqA12 LYS 82 HB2 -0.13 0.13 0.07 -0.04 1.87 1.90 2dcqA12 LYS 82 HB3 -0.04 0.06 0.13 -0.04 1.79 1.89 2dcqA12 LYS 82 HG2 0.06 -0.10 0.19 -0.04 1.46 1.56 2dcqA12 LYS 82 HG3 0.18 -0.00 0.11 -0.04 1.46 1.70 2dcqA12 LYS 82 HD2 -0.01 -0.05 0.11 -0.04 1.69 1.70 2dcqA12 LYS 82 HD3 0.05 0.02 0.10 -0.04 1.68 1.80 2dcqA12 LYS 82 HE2 0.04 0.04 0.04 -0.04 2.99 3.06 2dcqA12 LYS 82 HE3 0.16 0.03 0.03 -0.04 2.99 3.17 2dcqA12 PHE 83 H 0.13 -0.08 0.00 -0.55 8.34 7.85 2dcqA12 PHE 83 HA 0.02 0.31 0.56 -0.75 4.62 4.76 2dcqA12 PHE 83 HB2 0.01 -0.11 0.13 -0.04 3.15 3.14 2dcqA12 PHE 83 HB3 0.01 0.10 0.02 -0.04 3.06 3.15 2dcqA12 PHE 83 HD2 -0.00 -0.05 -0.04 -0.04 7.28 7.15 2dcqA12 PHE 83 HE2 -0.01 0.07 -0.12 -0.04 7.38 7.27 2dcqA12 PHE 83 HZ -0.02 0.11 -0.07 -0.04 7.32 7.30 2dcqA12 ASP 84 H 0.21 0.06 0.15 -0.55 8.40 8.27 2dcqA12 ASP 84 HA 0.10 0.20 0.69 -0.75 4.63 4.86 2dcqA12 ASP 84 HB2 0.06 -0.05 0.16 -0.04 2.71 2.84 2dcqA12 ASP 84 HB3 0.05 0.13 -0.00 -0.04 2.70 2.84 2dcqA12 GLY 85 H 0.09 -0.01 0.18 -0.55 8.43 8.15 2dcqA12 GLY 85 HA2 0.06 0.13 0.37 -0.51 4.01 4.06 2dcqA12 GLY 85 HA3 0.08 -0.12 0.35 -0.51 4.01 3.81 2dcqA12 ASN 86 H 0.09 0.04 0.16 -0.55 8.53 8.27 2dcqA12 ASN 86 HA 0.04 0.21 0.65 -0.75 4.76 4.91 2dcqA12 ASN 86 HB2 0.29 -0.02 -0.04 -0.04 2.88 3.07 2dcqA12 ASN 86 HB3 0.08 -0.03 0.15 -0.04 2.79 2.95 2dcqA12 ASN 86 HD21 0.04 -0.08 0.12 -0.04 7.03 7.07 2dcqA12 ASN 86 HD22 0.05 0.06 0.04 -0.04 7.74 7.85 2dcqA12 SER 87 H 0.04 0.26 0.10 -0.55 8.46 8.32 2dcqA12 SER 87 HA 0.00 0.05 0.37 -0.75 4.49 4.17 2dcqA12 SER 87 HB2 0.07 0.06 0.00 -0.04 3.95 4.04 2dcqA12 SER 87 HB3 0.07 -0.09 0.07 -0.04 3.93 3.95 2dcqA12 GLU 88 H 0.01 0.13 -0.20 -0.55 8.60 8.00 2dcqA12 GLU 88 HA -0.02 0.09 0.23 -0.75 4.29 3.84 2dcqA12 GLU 88 HB2 -0.00 -0.03 0.01 -0.04 2.09 2.03 2dcqA12 GLU 88 HB3 -0.02 0.15 -0.06 -0.04 1.99 2.03 2dcqA12 GLU 88 HG2 0.00 0.05 -0.03 -0.04 2.34 2.33 2dcqA12 GLU 88 HG3 0.02 -0.11 -0.03 -0.04 2.34 2.19 2dcqA12 LEU 89 H -0.06 0.11 -0.32 -0.55 8.37 7.55 2dcqA12 LEU 89 HA -0.07 0.14 0.35 -0.75 4.35 4.02 2dcqA12 LEU 89 HB2 -0.04 -0.04 0.11 -0.04 1.64 1.62 2dcqA12 LEU 89 HB3 -0.18 0.06 0.14 -0.04 1.64 1.62 2dcqA12 LEU 89 HG 0.02 -0.03 -0.01 -0.04 1.64 1.58 2dcqA12 LEU 89 HD13 -0.19 -0.00 -0.23 -0.04 0.93 0.47 2dcqA12 LEU 89 HD23 -0.02 0.02 -0.00 -0.04 0.89 0.85 2dcqA12 VAL 90 H -0.25 0.40 -0.11 -0.55 8.24 7.73 2dcqA12 VAL 90 HA -0.29 0.04 0.37 -0.75 4.13 3.49 2dcqA12 VAL 90 HB -0.18 0.12 0.10 -0.04 2.12 2.12 2dcqA12 VAL 90 HG13 -0.10 -0.00 -0.02 -0.04 0.97 0.81 2dcqA12 VAL 90 HG23 -0.85 0.04 -0.03 -0.04 0.95 0.06 2dcqA12 ALA 91 H -0.10 0.35 -0.36 -0.55 8.40 7.74 2dcqA12 ALA 91 HA -0.09 -0.02 0.24 -0.75 4.34 3.72 2dcqA12 ALA 91 HB3 -0.06 0.06 -0.24 -0.04 1.41 1.14 2dcqA12 GLU 92 H -0.09 0.39 -0.66 -0.55 8.60 7.69 2dcqA12 GLU 92 HA -0.06 0.10 0.64 -0.75 4.29 4.22 2dcqA12 GLU 92 HB2 -0.05 -0.02 0.17 -0.04 2.09 2.16 2dcqA12 GLU 92 HB3 -0.06 0.04 -0.03 -0.04 1.99 1.90 2dcqA12 GLU 92 HG2 -0.06 0.16 0.04 -0.04 2.34 2.44 2dcqA12 GLU 92 HG3 -0.05 0.06 0.03 -0.04 2.34 2.33 2dcqA12 LEU 93 H -0.09 0.28 -0.17 -0.55 8.37 7.84 2dcqA12 LEU 93 HA -0.03 0.21 0.78 -0.75 4.35 4.55 2dcqA12 LEU 93 HB2 -0.09 0.07 -0.02 -0.04 1.64 1.56 2dcqA12 LEU 93 HB3 -0.10 -0.02 0.18 -0.04 1.64 1.66 2dcqA12 LEU 93 HG 0.02 0.00 -0.22 -0.04 1.64 1.40 2dcqA12 LEU 93 HD13 0.02 0.01 0.00 -0.04 0.93 0.91 2dcqA12 LEU 93 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 2dcqA12 VAL 94 H -0.12 0.41 0.14 -0.55 8.24 8.12 2dcqA12 VAL 94 HA -0.09 0.09 0.22 -0.75 4.13 3.59 2dcqA12 VAL 94 HB -0.94 0.05 -0.06 -0.04 2.12 1.13 2dcqA12 VAL 94 HG13 -0.37 0.02 0.00 -0.04 0.97 0.57 2dcqA12 VAL 94 HG23 -0.27 0.05 -0.06 -0.04 0.95 0.63 2dcqA12 ALA 95 H -0.06 0.12 -0.29 -0.55 8.40 7.62 2dcqA12 ALA 95 HA 0.08 0.17 -0.08 -0.75 4.34 3.76 2dcqA12 ALA 95 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.34 2dcqA12 LEU 96 H -0.00 0.15 -0.73 -0.55 8.37 7.24 2dcqA12 LEU 96 HA 0.01 0.15 0.62 -0.75 4.35 4.37 2dcqA12 LEU 96 HB2 -0.00 0.10 -0.04 -0.04 1.64 1.66 2dcqA12 LEU 96 HB3 0.00 -0.04 0.07 -0.04 1.64 1.63 2dcqA12 LEU 96 HG -0.01 0.01 -0.04 -0.04 1.64 1.57 2dcqA12 LEU 96 HD13 -0.02 -0.03 -0.27 -0.04 0.93 0.57 2dcqA12 LEU 96 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 2dcqA12 ASN 97 H 0.04 0.31 -0.25 -0.55 8.53 8.09 2dcqA12 ASN 97 HA 0.04 0.12 0.71 -0.75 4.76 4.87 2dcqA12 ASN 97 HB2 0.05 0.00 0.01 -0.04 2.88 2.90 2dcqA12 ASN 97 HB3 0.06 -0.06 0.12 -0.04 2.79 2.86 2dcqA12 ASN 97 HD21 0.02 0.40 -0.11 -0.04 7.03 7.30 2dcqA12 ASN 97 HD22 0.03 -0.06 -0.11 -0.04 7.74 7.55 2dcqA12 GLY 98 H 0.06 0.20 -0.27 -0.55 8.43 7.88 2dcqA12 GLY 98 HA2 0.01 0.04 0.16 -0.51 4.01 3.71 2dcqA12 GLY 98 HA3 0.00 0.10 0.64 -0.51 4.01 4.24 2dcqA12 PHE 99 H 0.24 0.36 -0.04 -0.55 8.34 8.35 2dcqA12 PHE 99 HA -0.07 0.10 0.37 -0.75 4.62 4.27 2dcqA12 PHE 99 HB2 -0.09 -0.17 -0.58 -0.04 3.15 2.27 2dcqA12 PHE 99 HB3 -0.08 0.08 -0.11 -0.04 3.06 2.91 2dcqA12 PHE 99 HD2 -0.15 0.12 -0.14 -0.04 7.28 7.07 2dcqA12 PHE 99 HE2 -0.64 -0.00 -0.15 -0.04 7.38 6.55 2dcqA12 PHE 99 HZ -1.38 0.03 -0.10 -0.04 7.32 5.83 2dcqA12 LYS 100 H 0.11 0.41 0.01 -0.55 8.42 8.40 2dcqA12 LYS 100 HA 0.03 0.13 0.52 -0.75 4.32 4.25 2dcqA12 LYS 100 HB2 0.03 0.08 -0.35 -0.04 1.87 1.59 2dcqA12 LYS 100 HB3 0.07 0.02 -0.22 -0.04 1.79 1.63 2dcqA12 LYS 100 HG2 0.04 -0.01 -0.06 -0.04 1.46 1.38 2dcqA12 LYS 100 HG3 0.05 -0.07 -0.12 -0.04 1.46 1.28 2dcqA12 LYS 100 HD2 0.02 -0.07 -0.05 -0.04 1.69 1.56 2dcqA12 LYS 100 HD3 0.02 0.00 -0.12 -0.04 1.68 1.55 2dcqA12 LYS 100 HE2 0.01 0.31 0.08 -0.04 2.99 3.35 2dcqA12 LYS 100 HE3 0.01 -0.08 0.05 -0.04 2.99 2.94 2dcqA12 SER 101 H 0.07 0.28 0.09 -0.55 8.46 8.35 2dcqA12 SER 101 HA -0.00 0.13 0.75 -0.75 4.49 4.61 2dcqA12 SER 101 HB2 0.06 -0.04 -0.01 -0.04 3.95 3.92 2dcqA12 SER 101 HB3 -0.01 0.06 0.06 -0.04 3.93 4.00 2dcqA12 ALA 102 H -0.07 0.27 0.24 -0.55 8.40 8.28 2dcqA12 ALA 102 HA -0.07 0.28 0.94 -0.75 4.34 4.73 2dcqA12 ALA 102 HB3 -0.10 -0.01 0.06 -0.04 1.41 1.32 2dcqA12 TYR 103 H -0.06 0.43 0.37 -0.55 8.29 8.47 2dcqA12 TYR 103 HA -0.07 0.13 0.73 -0.75 4.56 4.60 2dcqA12 TYR 103 HB2 -0.66 0.03 -0.01 -0.04 3.06 2.39 2dcqA12 TYR 103 HB3 0.08 0.03 -0.14 -0.04 2.98 2.92 2dcqA12 TYR 103 HD2 -0.15 -0.04 -0.29 -0.04 7.15 6.63 2dcqA12 TYR 103 HE2 0.04 -0.01 -0.14 -0.04 6.85 6.70 2dcqA12 ALA 104 H 0.12 0.25 0.10 -0.55 8.40 8.33 2dcqA12 ALA 104 HA 0.14 0.16 0.76 -0.75 4.34 4.65 2dcqA12 ALA 104 HB3 0.06 0.00 -0.22 -0.04 1.41 1.21 2dcqA12 ILE 105 H 0.18 0.15 0.13 -0.55 8.25 8.16 2dcqA12 ILE 105 HA 0.17 0.29 0.84 -0.75 4.18 4.73 2dcqA12 ILE 105 HB 0.25 0.07 0.13 -0.04 1.89 2.30 2dcqA12 ILE 105 HG12 0.19 -0.12 -0.20 -0.04 1.49 1.32 2dcqA12 ILE 105 HG13 0.14 0.06 -0.01 -0.04 1.21 1.36 2dcqA12 ILE 105 HG23 0.34 -0.01 0.14 -0.04 0.93 1.35 2dcqA12 ILE 105 HD13 0.31 0.01 0.01 -0.04 0.88 1.17 2dcqA12 LYS 106 H 0.10 0.44 0.09 -0.55 8.42 8.50 2dcqA12 LYS 106 HA 0.09 0.02 0.66 -0.75 4.32 4.33 2dcqA12 LYS 106 HB2 0.07 0.06 -0.02 -0.04 1.87 1.94 2dcqA12 LYS 106 HB3 0.06 0.07 -0.14 -0.04 1.79 1.74 2dcqA12 LYS 106 HG2 0.05 0.07 -0.05 -0.04 1.46 1.49 2dcqA12 LYS 106 HG3 0.06 -0.13 0.07 -0.04 1.46 1.42 2dcqA12 LYS 106 HD2 0.06 -0.05 -0.00 -0.04 1.69 1.65 2dcqA12 LYS 106 HD3 0.05 0.03 -0.04 -0.04 1.68 1.67 2dcqA12 LYS 106 HE2 0.03 -0.00 0.00 -0.04 2.99 2.98 2dcqA12 LYS 106 HE3 0.04 0.06 -0.01 -0.04 2.99 3.04 2dcqA12 ASP 107 H 0.09 0.14 0.13 -0.55 8.40 8.20 2dcqA12 ASP 107 HA 0.14 0.02 0.28 -0.75 4.63 4.31 2dcqA12 ASP 107 HB2 0.06 0.24 -0.51 -0.04 2.71 2.45 2dcqA12 ASP 107 HB3 0.07 -0.13 0.03 -0.04 2.70 2.62 2dcqA12 GLY 108 H 0.10 0.08 -0.72 -0.55 8.43 7.35 2dcqA12 GLY 108 HA2 0.12 -0.03 0.16 -0.51 4.01 3.75 2dcqA12 GLY 108 HA3 0.05 -0.21 -0.27 -0.51 4.01 3.07 2dcqA12 ALA 109 H -0.08 0.20 0.36 -0.55 8.40 8.33 2dcqA12 ALA 109 HA 0.05 0.02 0.96 -0.75 4.34 4.62 2dcqA12 ALA 109 HB3 -0.16 -0.01 0.11 -0.04 1.41 1.31 2dcqA12 GLU 110 H -0.46 0.50 0.41 -0.55 8.60 8.51 2dcqA12 GLU 110 HA -0.36 0.10 0.30 -0.75 4.29 3.58 2dcqA12 GLU 110 HB2 -1.95 -0.03 0.05 -0.04 2.09 0.12 2dcqA12 GLU 110 HB3 -0.67 0.02 0.05 -0.04 1.99 1.36 2dcqA12 GLU 110 HG2 -0.32 0.09 -0.00 -0.04 2.34 2.07 2dcqA12 GLU 110 HG3 -0.42 -0.11 0.09 -0.04 2.34 1.86 2dcqA12 GLY 111 H -0.20 0.44 0.03 -0.55 8.43 8.15 2dcqA12 GLY 111 HA2 0.30 0.06 0.31 -0.51 4.01 4.17 2dcqA12 GLY 111 HA3 0.14 -0.06 0.36 -0.51 4.01 3.94 2dcqA12 PRO 112 HA 0.01 0.16 0.31 -0.51 4.44 4.41 2dcqA12 PRO 112 HB2 0.02 0.06 0.06 -0.04 2.28 2.38 2dcqA12 PRO 112 HB3 0.03 0.03 0.13 -0.04 2.02 2.17 2dcqA12 PRO 112 HG2 0.04 0.01 0.04 -0.04 2.03 2.08 2dcqA12 PRO 112 HG3 0.04 0.04 0.08 -0.04 2.03 2.14 2dcqA12 PRO 112 HD2 0.12 0.01 0.22 -0.04 3.68 3.98 2dcqA12 PRO 112 HD3 0.12 0.16 0.20 -0.04 3.65 4.09 2dcqA12 ARG 113 H 0.03 -0.10 -0.55 -0.55 8.46 7.29 2dcqA12 ARG 113 HA -0.01 0.28 0.69 -0.75 4.34 4.54 2dcqA12 ARG 113 HB2 0.03 -0.11 -0.07 -0.04 1.90 1.71 2dcqA12 ARG 113 HB3 0.01 -0.09 0.12 -0.04 1.80 1.81 2dcqA12 ARG 113 HG2 -0.00 0.10 0.00 -0.04 1.67 1.73 2dcqA12 ARG 113 HG3 0.01 -0.03 -0.44 -0.04 1.67 1.16 2dcqA12 ARG 113 HD2 0.02 -0.05 -0.07 -0.04 3.22 3.08 2dcqA12 ARG 113 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 2dcqA12 GLY 114 H -0.00 0.38 -0.42 -0.55 8.43 7.84 2dcqA12 GLY 114 HA2 0.06 0.17 0.32 -0.51 4.01 4.05 2dcqA12 GLY 114 HA3 0.00 -0.03 -0.13 -0.51 4.01 3.34 2dcqA12 TRP 115 H 0.19 0.41 0.30 -0.55 7.97 8.32 2dcqA12 TRP 115 HA -0.04 -0.04 0.39 -0.75 4.62 4.18 2dcqA12 TRP 115 HB2 0.04 0.04 0.19 -0.04 3.23 3.46 2dcqA12 TRP 115 HB3 -0.17 -0.07 0.17 -0.04 3.23 3.12 2dcqA12 TRP 115 HD1 0.01 0.02 -0.44 -0.04 7.22 6.77 2dcqA12 TRP 115 HE1 0.26 0.51 -0.06 -0.04 10.20 10.87 2dcqA12 TRP 115 HE3 0.14 0.02 -0.01 -0.04 7.59 7.70 2dcqA12 TRP 115 HZ2 0.25 0.02 -0.12 -0.04 7.44 7.55 2dcqA12 TRP 115 HZ3 0.14 0.01 -0.08 -0.04 7.13 7.16 2dcqA12 TRP 115 HH2 0.19 0.04 -0.09 -0.04 7.19 7.29 2dcqA12 LEU 116 H -0.11 0.53 0.06 -0.55 8.37 8.30 2dcqA12 LEU 116 HA -0.14 0.05 0.56 -0.75 4.35 4.07 2dcqA12 LEU 116 HB2 -0.29 0.20 0.05 -0.04 1.64 1.57 2dcqA12 LEU 116 HB3 -0.27 -0.10 0.10 -0.04 1.64 1.32 2dcqA12 LEU 116 HG -1.05 -0.07 -0.02 -0.04 1.64 0.45 2dcqA12 LEU 116 HD13 -0.65 -0.01 -0.07 -0.04 0.93 0.16 2dcqA12 LEU 116 HD23 -1.04 0.01 -0.06 -0.04 0.89 -0.23 2dcqA12 ASN 117 H -0.13 0.09 0.08 -0.55 8.53 8.02 2dcqA12 ASN 117 HA -0.07 -0.04 0.30 -0.75 4.76 4.20 2dcqA12 ASN 117 HB2 -0.04 0.01 0.16 -0.04 2.88 2.96 2dcqA12 ASN 117 HB3 -0.06 -0.04 0.08 -0.04 2.79 2.72 2dcqA12 ASN 117 HD21 -0.05 0.13 -0.14 -0.04 7.03 6.93 2dcqA12 ASN 117 HD22 -0.04 0.31 -0.17 -0.04 7.74 7.80 2dcqA12 SER 118 H -0.09 -0.09 -0.34 -0.55 8.46 7.39 2dcqA12 SER 118 HA -0.07 0.11 0.61 -0.75 4.49 4.37 2dcqA12 SER 118 HB2 -0.15 0.18 -0.14 -0.04 3.95 3.80 2dcqA12 SER 118 HB3 -0.12 -0.22 0.12 -0.04 3.93 3.66 2dcqA12 SER 119 H -0.09 -0.03 0.07 -0.55 8.46 7.86 2dcqA12 SER 119 HA -0.08 0.00 0.27 -0.75 4.49 3.94 2dcqA12 SER 119 HB2 -0.08 -0.04 -0.28 -0.04 3.95 3.52 2dcqA12 SER 119 HB3 -0.13 0.12 0.25 -0.04 3.93 4.13 2dcqA12 LEU 120 H -0.21 0.06 -0.14 -0.55 8.37 7.53 2dcqA12 LEU 120 HA -0.52 0.13 0.49 -0.75 4.35 3.69 2dcqA12 LEU 120 HB2 -0.52 0.15 0.01 -0.04 1.64 1.24 2dcqA12 LEU 120 HB3 -0.89 0.01 0.02 -0.04 1.64 0.74 2dcqA12 LEU 120 HG -0.52 0.03 -0.18 -0.04 1.64 0.94 2dcqA12 LEU 120 HD13 -1.39 -0.04 -0.09 -0.04 0.93 -0.63 2dcqA12 LEU 120 HD23 -0.92 -0.01 -0.11 -0.04 0.89 -0.19 2dcqA12 PRO 121 HA 0.14 0.10 0.50 -0.51 4.44 4.68 2dcqA12 PRO 121 HB2 0.19 0.04 0.01 -0.04 2.28 2.47 2dcqA12 PRO 121 HB3 0.11 0.04 0.10 -0.04 2.02 2.23 2dcqA12 PRO 121 HG2 0.37 -0.06 -0.09 -0.04 2.03 2.21 2dcqA12 PRO 121 HG3 0.27 0.07 0.03 -0.04 2.03 2.37 2dcqA12 PRO 121 HD2 -0.70 0.03 0.16 -0.04 3.68 3.13 2dcqA12 PRO 121 HD3 -0.42 0.19 0.17 -0.04 3.65 3.55 2dcqA12 TRP 122 H 0.28 0.34 0.22 -0.55 7.97 8.26 2dcqA12 TRP 122 HA 0.06 -0.15 0.73 -0.75 4.62 4.51 2dcqA12 TRP 122 HB2 0.12 0.10 -0.35 -0.04 3.23 3.06 2dcqA12 TRP 122 HB3 0.05 0.06 -0.05 -0.04 3.23 3.24 2dcqA12 TRP 122 HD1 0.01 0.06 -0.01 -0.04 7.22 7.24 2dcqA12 TRP 122 HE1 -0.01 0.66 -0.11 -0.04 10.20 10.71 2dcqA12 TRP 122 HE3 -0.15 0.22 -0.04 -0.04 7.59 7.57 2dcqA12 TRP 122 HZ2 -0.06 0.09 -0.40 -0.04 7.44 7.02 2dcqA12 TRP 122 HZ3 -1.23 0.00 -0.07 -0.04 7.13 5.78 2dcqA12 TRP 122 HH2 -0.24 -0.07 -0.10 -0.04 7.19 6.73 2dcqA12 ILE 123 H -0.70 0.64 0.30 -0.55 8.25 7.94 2dcqA12 ILE 123 HA -0.07 0.08 0.67 -0.75 4.18 4.11 2dcqA12 ILE 123 HB -0.38 -0.07 0.13 -0.04 1.89 1.52 2dcqA12 ILE 123 HG12 -0.13 -0.02 -0.01 -0.04 1.49 1.29 2dcqA12 ILE 123 HG13 -0.31 -0.05 -0.43 -0.04 1.21 0.38 2dcqA12 ILE 123 HG23 -0.11 0.05 0.00 -0.04 0.93 0.83 2dcqA12 ILE 123 HD13 -0.21 -0.02 -0.05 -0.04 0.88 0.56 2dcqA12 GLU 124 H -0.33 -0.07 0.01 -0.55 8.60 7.66 2dcqA12 GLU 124 HA 0.38 0.11 0.37 -0.75 4.29 4.40 2dcqA12 GLU 124 HB2 0.11 0.18 0.14 -0.04 2.09 2.49 2dcqA12 GLU 124 HB3 0.12 0.12 0.13 -0.04 1.99 2.32 2dcqA12 GLU 124 HG2 0.34 0.02 0.05 -0.04 2.34 2.71 2dcqA12 GLU 124 HG3 0.29 -0.05 -0.14 -0.04 2.34 2.40 2dcqA12 PRO 125 HA 0.05 0.17 0.63 -0.51 4.44 4.78 2dcqA12 PRO 125 HB2 0.06 -0.06 0.02 -0.04 2.28 2.26 2dcqA12 PRO 125 HB3 0.10 -0.02 -0.35 -0.04 2.02 1.70 2dcqA12 PRO 125 HG2 0.07 -0.02 -0.16 -0.04 2.03 1.89 2dcqA12 PRO 125 HG3 0.09 0.15 -0.26 -0.04 2.03 1.97 2dcqA12 PRO 125 HD2 0.15 0.11 0.09 -0.04 3.68 3.98 2dcqA12 PRO 125 HD3 0.23 0.33 -0.24 -0.04 3.65 3.93 2dcqA12 LYS 126 H 0.04 0.17 0.06 -0.55 8.42 8.13 2dcqA12 LYS 126 HA 0.02 0.25 0.71 -0.75 4.32 4.55 2dcqA12 LYS 126 HB2 0.01 -0.02 0.06 -0.04 1.87 1.89 2dcqA12 LYS 126 HB3 0.01 -0.02 0.20 -0.04 1.79 1.94 2dcqA12 LYS 126 HG2 0.00 -0.03 -0.00 -0.04 1.46 1.39 2dcqA12 LYS 126 HG3 0.01 0.16 -0.11 -0.04 1.46 1.48 2dcqA12 LYS 126 HD2 -0.01 0.07 -0.11 -0.04 1.69 1.59 2dcqA12 LYS 126 HD3 0.00 -0.07 -0.24 -0.04 1.68 1.33 2dcqA12 LYS 126 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2dcqA12 LYS 126 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2dcqA12 LYS 127 H 0.04 0.14 -0.19 -0.55 8.42 7.85 2dcqA12 LYS 127 HA 0.02 0.08 0.64 -0.75 4.32 4.30 2dcqA12 LYS 127 HB2 0.03 0.04 0.18 -0.04 1.87 2.09 2dcqA12 LYS 127 HB3 0.02 0.02 0.12 -0.04 1.79 1.91 2dcqA12 LYS 127 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 2dcqA12 LYS 127 HG3 0.04 0.06 0.11 -0.04 1.46 1.63 2dcqA12 LYS 127 HD2 0.03 0.09 0.09 -0.04 1.69 1.86 2dcqA12 LYS 127 HD3 0.03 0.00 0.07 -0.04 1.68 1.74 2dcqA12 LYS 127 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 2dcqA12 LYS 127 HE3 0.02 -0.04 0.00 -0.04 2.99 2.93 2dcqA12 THR 128 H 0.02 0.50 -0.01 -0.55 8.28 8.24 2dcqA12 THR 128 HA 0.02 0.13 0.53 -0.75 4.39 4.31 2dcqA12 THR 128 HB 0.01 0.03 0.05 -0.04 4.32 4.38 2dcqA12 THR 128 HG23 0.01 0.04 0.12 -0.04 1.22 1.35 2dcqA12 SER 129 H 0.02 0.74 -0.18 -0.55 8.46 8.49 2dcqA12 SER 129 HA 0.01 0.05 0.30 -0.75 4.49 4.09 2dcqA12 SER 129 HB2 0.01 -0.07 0.01 -0.04 3.95 3.87 2dcqA12 SER 129 HB3 0.01 0.13 0.09 -0.04 3.93 4.12 2dcqA12 GLY 130 H 0.01 0.16 0.13 -0.55 8.43 8.18 2dcqA12 GLY 130 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 2dcqA12 GLY 130 HA3 0.01 0.19 0.72 -0.51 4.01 4.43 2dcqA12 PRO 131 HA 0.01 0.10 0.50 -0.51 4.44 4.54 2dcqA12 PRO 131 HB2 0.01 0.07 0.03 -0.04 2.28 2.34 2dcqA12 PRO 131 HB3 0.01 0.03 0.14 -0.04 2.02 2.15 2dcqA12 PRO 131 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 2dcqA12 PRO 131 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 2dcqA12 PRO 131 HD2 0.01 0.14 0.24 -0.04 3.68 4.04 2dcqA12 PRO 131 HD3 0.01 0.14 0.18 -0.04 3.65 3.93 2dcqA12 SER 132 H 0.01 0.12 -0.32 -0.55 8.46 7.72 2dcqA12 SER 132 HA 0.01 0.17 0.64 -0.75 4.49 4.56 2dcqA12 SER 132 HB2 0.01 0.04 -0.02 -0.04 3.95 3.94 2dcqA12 SER 132 HB3 0.01 0.05 0.09 -0.04 3.93 4.03 2dcqA12 SER 133 H 0.01 0.36 -0.58 -0.55 8.46 7.71 2dcqA12 SER 133 HA 0.01 0.13 0.28 -0.75 4.49 4.16 2dcqA12 SER 133 HB2 0.01 0.11 -0.09 -0.04 3.95 3.94 2dcqA12 SER 133 HB3 0.01 -0.10 -0.05 -0.04 3.93 3.75 2dcqA12 GLY 134 H 0.01 0.09 -0.28 -0.55 8.43 7.70 2dcqA12 GLY 134 HA2 0.01 0.03 0.09 -0.51 4.01 3.62 2dcqA12 GLY 134 HA3 0.01 0.19 0.44 -0.51 4.01 4.14