============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 7 1.000 1.237 -9.544 0.655 -99.200 -91.000 TYR 8 0.840 -0.527 -4.660 -5.133 -99.200 -91.000 PHE 26 1.000 7.549 1.294 2.955 -99.200 -91.000 HIS 34 0.900 1.507 -8.883 -6.535 -99.200 -91.000 TYR 47 0.840 5.987 -10.754 6.294 -99.200 -91.000 TYR 49 0.840 3.977 -4.531 10.164 -99.200 -91.000 TRP 57 1.040 -14.630 1.275 -5.701 -99.200 -91.000 TRP6 57 1.020 -13.685 3.168 -6.717 -99.200 -91.000 TRP 66 1.040 -13.254 -16.905 -8.978 -99.200 -91.000 TRP6 66 1.020 -14.491 -15.650 -10.531 -99.200 -91.000 TYR 70 0.840 -2.706 -21.349 -3.952 -99.200 -91.000 PHE 78 1.000 -3.092 -8.751 7.266 -99.200 -91.000 TYR 85 0.840 -7.171 3.003 -1.775 -99.200 -91.000 PHE 86 1.000 -0.033 4.139 -6.186 -99.200 -91.000 TYR 94 0.840 -14.357 22.876 -0.355 -99.200 -91.000 TYR 119 0.840 -0.873 11.350 0.036 -99.200 -91.000 TRP 120 1.040 -8.482 13.608 -0.846 -99.200 -91.000 TRP6 120 1.020 -10.666 14.060 -0.111 -99.200 -91.000 TYR 125 0.840 7.354 23.118 4.001 -99.200 -91.000 PHE 127 1.000 9.493 22.443 13.903 -99.200 -91.000 PHE 138 1.000 27.641 18.250 10.783 -99.200 -91.000 TRP 159 1.040 1.922 6.621 -1.867 -99.200 -91.000 TRP6 159 1.020 2.632 4.413 -1.503 -99.200 -91.000 PHE 167 1.000 0.747 2.476 7.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kquA12 ALA 1 HA -0.03 -0.12 0.21 -0.75 4.34 3.64 2kquA12 ALA 1 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 2kquA12 LYS 2 H -0.08 0.01 0.10 -0.55 8.42 7.89 2kquA12 LYS 2 HA -0.18 0.30 0.88 -0.75 4.32 4.56 2kquA12 LYS 2 HB2 -0.13 -0.05 0.08 -0.04 1.87 1.73 2kquA12 LYS 2 HB3 -0.30 -0.20 0.16 -0.04 1.79 1.41 2kquA12 LYS 2 HG2 -0.22 0.01 -0.02 -0.04 1.46 1.19 2kquA12 LYS 2 HG3 -0.33 0.13 -0.05 -0.04 1.46 1.17 2kquA12 LYS 2 HD2 -0.08 -0.16 -0.16 -0.04 1.69 1.25 2kquA12 LYS 2 HD3 -0.08 0.00 -0.07 -0.04 1.68 1.50 2kquA12 LYS 2 HE2 -0.10 0.02 -0.12 -0.04 2.99 2.75 2kquA12 LYS 2 HE3 -0.06 0.25 -0.46 -0.04 2.99 2.68 2kquA12 LYS 3 H -0.25 0.10 0.07 -0.55 8.42 7.78 2kquA12 LYS 3 HA -0.22 -0.00 0.35 -0.75 4.32 3.69 2kquA12 LYS 3 HB2 -0.27 0.28 -0.08 -0.04 1.87 1.75 2kquA12 LYS 3 HB3 -0.25 -0.00 -0.07 -0.04 1.79 1.42 2kquA12 LYS 3 HG2 -2.86 0.01 0.01 -0.04 1.46 -1.42 2kquA12 LYS 3 HG3 -0.84 -0.01 0.04 -0.04 1.46 0.61 2kquA12 LYS 3 HD2 -0.34 0.07 0.03 -0.04 1.69 1.40 2kquA12 LYS 3 HD3 -0.45 -0.04 -0.02 -0.04 1.68 1.13 2kquA12 LYS 3 HE2 -0.25 -0.01 -0.08 -0.04 2.99 2.61 2kquA12 LYS 3 HE3 -0.19 0.05 0.02 -0.04 2.99 2.82 2kquA12 ILE 4 H -0.18 0.02 0.09 -0.55 8.25 7.63 2kquA12 ILE 4 HA 0.17 0.43 0.60 -0.75 4.18 4.63 2kquA12 ILE 4 HB -0.32 0.04 -0.04 -0.04 1.89 1.53 2kquA12 ILE 4 HG12 -0.13 0.09 -0.02 -0.04 1.49 1.39 2kquA12 ILE 4 HG13 -0.36 -0.19 0.03 -0.04 1.21 0.65 2kquA12 ILE 4 HG23 0.15 0.04 -0.18 -0.04 0.93 0.90 2kquA12 ILE 4 HD13 -0.05 0.01 0.02 -0.04 0.88 0.82 2kquA12 GLY 5 H 0.13 0.32 0.19 -0.55 8.43 8.52 2kquA12 GLY 5 HA2 0.02 0.01 0.37 -0.51 4.01 3.90 2kquA12 GLY 5 HA3 0.20 0.35 0.45 -0.51 4.01 4.50 2kquA12 LEU 6 H 0.30 0.45 0.17 -0.55 8.37 8.74 2kquA12 LEU 6 HA 0.18 0.06 0.88 -0.75 4.35 4.72 2kquA12 LEU 6 HB2 0.14 -0.05 -0.10 -0.04 1.64 1.59 2kquA12 LEU 6 HB3 0.23 0.03 0.01 -0.04 1.64 1.87 2kquA12 LEU 6 HG 0.24 -0.08 -0.15 -0.04 1.64 1.61 2kquA12 LEU 6 HD13 0.34 -0.01 -0.10 -0.04 0.93 1.12 2kquA12 LEU 6 HD23 0.34 0.09 -0.31 -0.04 0.89 0.97 2kquA12 PHE 7 H 0.03 0.52 0.27 -0.55 8.34 8.61 2kquA12 PHE 7 HA 0.11 0.01 1.11 -0.75 4.62 5.09 2kquA12 PHE 7 HB2 -0.07 0.03 0.11 -0.04 3.15 3.19 2kquA12 PHE 7 HB3 -0.05 -0.00 0.06 -0.04 3.06 3.04 2kquA12 PHE 7 HD2 0.05 -0.03 -0.19 -0.04 7.28 7.08 2kquA12 PHE 7 HE2 0.12 0.14 -0.07 -0.04 7.38 7.53 2kquA12 PHE 7 HZ 0.15 0.01 -0.18 -0.04 7.32 7.27 2kquA12 TYR 8 H 0.19 0.25 0.23 -0.55 8.29 8.41 2kquA12 TYR 8 HA -0.03 0.19 0.92 -0.75 4.56 4.88 2kquA12 TYR 8 HB2 -0.35 0.06 -0.17 -0.04 3.06 2.56 2kquA12 TYR 8 HB3 -0.15 -0.08 0.02 -0.04 2.98 2.74 2kquA12 TYR 8 HD2 -0.18 -0.08 -0.02 -0.04 7.15 6.84 2kquA12 TYR 8 HE2 0.07 0.05 -0.16 -0.04 6.85 6.77 2kquA12 GLY 9 H 0.05 0.06 0.16 -0.55 8.43 8.15 2kquA12 GLY 9 HA2 0.00 0.14 0.59 -0.51 4.01 4.23 2kquA12 GLY 9 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 2kquA12 THR 10 H -0.04 0.05 0.01 -0.55 8.28 7.76 2kquA12 THR 10 HA -0.11 0.21 0.79 -0.75 4.39 4.53 2kquA12 THR 10 HB -0.11 0.04 0.04 -0.04 4.32 4.25 2kquA12 THR 10 HG23 -0.10 0.07 -0.23 -0.04 1.22 0.92 2kquA12 GLN 11 H -0.21 0.40 0.04 -0.55 8.47 8.15 2kquA12 GLN 11 HA -0.15 0.15 0.47 -0.75 4.36 4.06 2kquA12 GLN 11 HB2 -0.27 -0.16 -0.36 -0.04 2.15 1.32 2kquA12 GLN 11 HB3 -0.48 0.00 -0.12 -0.04 2.02 1.38 2kquA12 GLN 11 HG2 -0.20 -0.07 0.06 -0.04 2.40 2.15 2kquA12 GLN 11 HG3 -0.13 0.25 0.29 -0.04 2.39 2.75 2kquA12 GLN 11 HE21 -0.14 0.00 -0.04 -0.04 6.97 6.75 2kquA12 GLN 11 HE22 -0.08 -0.03 -0.26 -0.04 7.69 7.28 2kquA12 THR 12 H -0.17 0.03 0.09 -0.55 8.28 7.68 2kquA12 THR 12 HA 0.13 0.16 0.64 -0.75 4.39 4.56 2kquA12 THR 12 HB -0.02 0.06 -0.09 -0.04 4.32 4.22 2kquA12 THR 12 HG23 -0.02 0.05 -0.25 -0.04 1.22 0.97 2kquA12 GLY 13 H -0.10 0.08 0.14 -0.55 8.43 8.00 2kquA12 GLY 13 HA2 -0.10 0.05 0.35 -0.51 4.01 3.80 2kquA12 GLY 13 HA3 -0.12 0.02 0.52 -0.51 4.01 3.92 2kquA12 LYS 14 H -0.07 0.09 0.23 -0.55 8.42 8.12 2kquA12 LYS 14 HA -0.04 0.25 0.89 -0.75 4.32 4.66 2kquA12 LYS 14 HB2 -0.04 -0.10 0.14 -0.04 1.87 1.82 2kquA12 LYS 14 HB3 -0.03 -0.10 0.05 -0.04 1.79 1.67 2kquA12 LYS 14 HG2 -0.04 0.15 -0.01 -0.04 1.46 1.51 2kquA12 LYS 14 HG3 -0.04 0.01 -0.04 -0.04 1.46 1.34 2kquA12 LYS 14 HD2 -0.02 -0.10 0.04 -0.04 1.69 1.56 2kquA12 LYS 14 HD3 -0.02 0.02 0.04 -0.04 1.68 1.67 2kquA12 LYS 14 HE2 -0.02 0.06 0.01 -0.04 2.99 2.99 2kquA12 LYS 14 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 2kquA12 THR 15 H -0.04 0.15 0.11 -0.55 8.28 7.96 2kquA12 THR 15 HA -0.05 0.12 0.36 -0.75 4.39 4.07 2kquA12 THR 15 HB -0.03 0.09 0.03 -0.04 4.32 4.36 2kquA12 THR 15 HG23 -0.03 0.02 0.07 -0.04 1.22 1.23 2kquA12 GLU 16 H -0.03 0.01 -0.24 -0.55 8.60 7.79 2kquA12 GLU 16 HA -0.03 0.01 0.31 -0.75 4.29 3.82 2kquA12 GLU 16 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 2kquA12 GLU 16 HB3 -0.04 0.23 0.23 -0.04 1.99 2.37 2kquA12 GLU 16 HG2 -0.03 -0.14 -0.64 -0.04 2.34 1.49 2kquA12 GLU 16 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.28 2kquA12 SER 17 H -0.02 0.03 0.02 -0.55 8.46 7.95 2kquA12 SER 17 HA -0.00 0.39 1.04 -0.75 4.49 5.15 2kquA12 SER 17 HB2 -0.02 -0.08 0.07 -0.04 3.95 3.88 2kquA12 SER 17 HB3 -0.01 -0.02 0.15 -0.04 3.93 4.01 2kquA12 VAL 18 H -0.01 0.17 0.17 -0.55 8.24 8.02 2kquA12 VAL 18 HA 0.02 0.13 0.42 -0.75 4.13 3.95 2kquA12 VAL 18 HB 0.01 0.08 0.07 -0.04 2.12 2.23 2kquA12 VAL 18 HG13 -0.01 0.03 0.08 -0.04 0.97 1.03 2kquA12 VAL 18 HG23 -0.01 -0.04 0.02 -0.04 0.95 0.88 2kquA12 ALA 19 H 0.01 -0.03 -0.27 -0.55 8.40 7.57 2kquA12 ALA 19 HA 0.08 0.09 0.29 -0.75 4.34 4.05 2kquA12 ALA 19 HB3 0.02 0.02 -0.02 -0.04 1.41 1.38 2kquA12 GLU 20 H 0.02 0.15 -0.47 -0.55 8.60 7.75 2kquA12 GLU 20 HA 0.03 0.11 0.36 -0.75 4.29 4.04 2kquA12 GLU 20 HB2 0.01 -0.02 -0.02 -0.04 2.09 2.03 2kquA12 GLU 20 HB3 0.02 0.05 -0.04 -0.04 1.99 1.97 2kquA12 GLU 20 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 2kquA12 GLU 20 HG3 0.01 0.03 -0.00 -0.04 2.34 2.33 2kquA12 ILE 21 H 0.04 0.23 -0.26 -0.55 8.25 7.72 2kquA12 ILE 21 HA 0.05 0.07 0.40 -0.75 4.18 3.95 2kquA12 ILE 21 HB 0.04 0.03 0.27 -0.04 1.89 2.19 2kquA12 ILE 21 HG12 0.02 -0.03 0.00 -0.04 1.49 1.45 2kquA12 ILE 21 HG13 0.03 0.03 0.01 -0.04 1.21 1.24 2kquA12 ILE 21 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 2kquA12 ILE 21 HD13 0.02 -0.07 -0.18 -0.04 0.88 0.60 2kquA12 ILE 22 H 0.11 0.66 0.01 -0.55 8.25 8.48 2kquA12 ILE 22 HA 0.22 -0.04 0.32 -0.75 4.18 3.93 2kquA12 ILE 22 HB 0.20 -0.06 0.04 -0.04 1.89 2.02 2kquA12 ILE 22 HG12 0.65 -0.02 -0.09 -0.04 1.49 1.99 2kquA12 ILE 22 HG13 0.72 0.09 -0.24 -0.04 1.21 1.73 2kquA12 ILE 22 HG23 0.19 0.05 0.04 -0.04 0.93 1.17 2kquA12 ILE 22 HD13 0.50 -0.02 -0.01 -0.04 0.88 1.30 2kquA12 ARG 23 H 0.13 0.41 -0.41 -0.55 8.46 8.04 2kquA12 ARG 23 HA 0.11 0.06 0.21 -0.75 4.34 3.97 2kquA12 ARG 23 HB2 0.03 -0.05 0.01 -0.04 1.90 1.85 2kquA12 ARG 23 HB3 0.06 0.11 0.15 -0.04 1.80 2.07 2kquA12 ARG 23 HG2 0.02 0.06 -0.25 -0.04 1.67 1.45 2kquA12 ARG 23 HG3 0.01 -0.04 -0.10 -0.04 1.67 1.49 2kquA12 ARG 23 HD2 0.05 0.05 -0.11 -0.04 3.22 3.16 2kquA12 ARG 23 HD3 0.05 0.08 -0.78 -0.04 3.22 2.53 2kquA12 ASP 24 H 0.09 0.47 -0.17 -0.55 8.40 8.25 2kquA12 ASP 24 HA 0.07 0.11 0.31 -0.75 4.63 4.37 2kquA12 ASP 24 HB2 0.05 0.03 0.13 -0.04 2.71 2.87 2kquA12 ASP 24 HB3 0.06 0.03 0.07 -0.04 2.70 2.82 2kquA12 GLU 25 H 0.14 0.45 -0.25 -0.55 8.60 8.39 2kquA12 GLU 25 HA 0.07 -0.02 0.36 -0.75 4.29 3.94 2kquA12 GLU 25 HB2 0.18 0.17 0.16 -0.04 2.09 2.56 2kquA12 GLU 25 HB3 0.07 -0.11 -0.13 -0.04 1.99 1.78 2kquA12 GLU 25 HG2 0.09 0.32 -0.07 -0.04 2.34 2.64 2kquA12 GLU 25 HG3 0.10 -0.18 -0.20 -0.04 2.34 2.02 2kquA12 PHE 26 H 0.37 0.74 -0.10 -0.55 8.34 8.80 2kquA12 PHE 26 HA 0.04 -0.08 0.27 -0.75 4.62 4.09 2kquA12 PHE 26 HB2 0.06 0.32 0.09 -0.04 3.15 3.58 2kquA12 PHE 26 HB3 0.03 -0.17 -0.07 -0.04 3.06 2.80 2kquA12 PHE 26 HD2 0.08 0.06 -0.08 -0.04 7.28 7.30 2kquA12 PHE 26 HE2 0.17 -0.06 -0.09 -0.04 7.38 7.36 2kquA12 PHE 26 HZ 0.15 -0.05 -0.09 -0.04 7.32 7.29 2kquA12 GLY 27 H 0.14 0.35 -1.04 -0.55 8.43 7.32 2kquA12 GLY 27 HA2 0.05 0.04 0.35 -0.51 4.01 3.94 2kquA12 GLY 27 HA3 0.06 0.03 0.64 -0.51 4.01 4.23 2kquA12 ASN 28 H 0.13 0.17 -0.63 -0.55 8.53 7.66 2kquA12 ASN 28 HA 0.03 0.18 0.63 -0.75 4.76 4.84 2kquA12 ASN 28 HB2 0.06 0.10 0.03 -0.04 2.88 3.03 2kquA12 ASN 28 HB3 -0.01 -0.31 0.13 -0.04 2.79 2.57 2kquA12 ASN 28 HD21 -0.02 -0.10 0.06 -0.04 7.03 6.93 2kquA12 ASN 28 HD22 -0.01 0.06 0.03 -0.04 7.74 7.77 2kquA12 ASP 29 H -0.01 0.12 0.09 -0.55 8.40 8.05 2kquA12 ASP 29 HA -0.00 0.25 0.60 -0.75 4.63 4.71 2kquA12 ASP 29 HB2 -0.01 0.00 0.04 -0.04 2.71 2.70 2kquA12 ASP 29 HB3 -0.03 0.00 -0.02 -0.04 2.70 2.61 2kquA12 VAL 30 H -0.06 -0.03 -0.29 -0.55 8.24 7.31 2kquA12 VAL 30 HA -0.14 0.06 0.32 -0.75 4.13 3.61 2kquA12 VAL 30 HB -0.24 -0.14 0.04 -0.04 2.12 1.74 2kquA12 VAL 30 HG13 -0.13 -0.00 -0.24 -0.04 0.97 0.56 2kquA12 VAL 30 HG23 -0.08 0.03 -0.03 -0.04 0.95 0.83 2kquA12 VAL 31 H -0.12 0.19 0.15 -0.55 8.24 7.92 2kquA12 VAL 31 HA -0.16 0.07 0.59 -0.75 4.13 3.88 2kquA12 VAL 31 HB -0.07 0.07 -0.12 -0.04 2.12 1.95 2kquA12 VAL 31 HG13 -0.04 -0.00 -0.08 -0.04 0.97 0.81 2kquA12 VAL 31 HG23 0.01 -0.05 -0.13 -0.04 0.95 0.73 2kquA12 THR 32 H 0.01 0.35 0.21 -0.55 8.28 8.30 2kquA12 THR 32 HA 0.05 0.14 0.95 -0.75 4.39 4.77 2kquA12 THR 32 HB 0.22 0.00 -0.00 -0.04 4.32 4.50 2kquA12 THR 32 HG23 -0.18 0.06 -0.37 -0.04 1.22 0.69 2kquA12 LEU 33 H 0.00 0.20 0.11 -0.55 8.37 8.14 2kquA12 LEU 33 HA 0.03 0.34 1.10 -0.75 4.35 5.07 2kquA12 LEU 33 HB2 0.08 -0.06 0.15 -0.04 1.64 1.77 2kquA12 LEU 33 HB3 0.16 0.00 0.10 -0.04 1.64 1.86 2kquA12 LEU 33 HG -0.06 0.00 0.10 -0.04 1.64 1.64 2kquA12 LEU 33 HD13 -0.05 -0.00 0.02 -0.04 0.93 0.86 2kquA12 LEU 33 HD23 0.04 0.02 -0.14 -0.04 0.89 0.77 2kquA12 HIS 34 H -0.06 0.42 0.38 -0.55 8.41 8.61 2kquA12 HIS 34 HA -0.72 0.14 0.32 -0.75 4.63 3.62 2kquA12 HIS 34 HB2 -0.14 0.09 0.12 -0.04 3.26 3.28 2kquA12 HIS 34 HB3 -0.16 -0.13 0.31 -0.04 3.20 3.17 2kquA12 HIS 34 HD2 -0.07 0.02 -0.11 -0.04 6.97 6.77 2kquA12 HIS 34 HE1 -0.36 0.02 -0.13 -0.04 7.75 7.25 2kquA12 ASP 35 H -0.61 -0.05 -0.69 -0.55 8.40 6.50 2kquA12 ASP 35 HA -0.43 0.03 0.32 -0.75 4.63 3.79 2kquA12 ASP 35 HB2 -0.22 -0.10 0.05 -0.04 2.71 2.40 2kquA12 ASP 35 HB3 -0.15 0.03 -0.02 -0.04 2.70 2.52 2kquA12 VAL 36 H -0.16 0.82 -0.46 -0.55 8.24 7.89 2kquA12 VAL 36 HA -0.03 0.03 0.62 -0.75 4.13 4.00 2kquA12 VAL 36 HB 0.06 -0.05 0.16 -0.04 2.12 2.25 2kquA12 VAL 36 HG13 0.00 -0.00 0.06 -0.04 0.97 0.98 2kquA12 VAL 36 HG23 0.06 -0.01 -0.05 -0.04 0.95 0.91 2kquA12 SER 37 H -0.04 0.56 -0.26 -0.55 8.46 8.17 2kquA12 SER 37 HA 0.05 0.15 0.47 -0.75 4.49 4.40 2kquA12 SER 37 HB2 0.06 -0.10 0.11 -0.04 3.95 3.98 2kquA12 SER 37 HB3 0.00 0.08 0.08 -0.04 3.93 4.05 2kquA12 GLN 38 H 0.01 0.04 -0.50 -0.55 8.47 7.48 2kquA12 GLN 38 HA 0.02 0.07 0.42 -0.75 4.36 4.12 2kquA12 GLN 38 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 2kquA12 GLN 38 HB3 0.02 0.02 -0.01 -0.04 2.02 2.00 2kquA12 GLN 38 HG2 0.01 0.01 0.20 -0.04 2.40 2.58 2kquA12 GLN 38 HG3 0.00 -0.02 0.07 -0.04 2.39 2.40 2kquA12 GLN 38 HE21 0.02 0.03 -0.14 -0.04 6.97 6.84 2kquA12 GLN 38 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 2kquA12 ALA 39 H 0.06 0.40 -0.55 -0.55 8.40 7.76 2kquA12 ALA 39 HA 0.04 0.09 0.88 -0.75 4.34 4.60 2kquA12 ALA 39 HB3 0.08 -0.01 -0.01 -0.04 1.41 1.43 2kquA12 GLU 40 H 0.04 0.06 0.14 -0.55 8.60 8.29 2kquA12 GLU 40 HA 0.11 0.39 0.54 -0.75 4.29 4.58 2kquA12 GLU 40 HB2 0.03 0.03 0.20 -0.04 2.09 2.31 2kquA12 GLU 40 HB3 0.05 -0.22 0.21 -0.04 1.99 1.98 2kquA12 GLU 40 HG2 0.10 -0.06 0.17 -0.04 2.34 2.52 2kquA12 GLU 40 HG3 0.04 0.08 0.13 -0.04 2.34 2.55 2kquA12 VAL 41 H 0.09 0.18 0.15 -0.55 8.24 8.10 2kquA12 VAL 41 HA 0.12 0.11 0.42 -0.75 4.13 4.03 2kquA12 VAL 41 HB -0.00 -0.01 -0.09 -0.04 2.12 1.97 2kquA12 VAL 41 HG13 0.08 0.04 -0.30 -0.04 0.97 0.74 2kquA12 VAL 41 HG23 0.02 0.01 -0.14 -0.04 0.95 0.80 2kquA12 THR 42 H 0.02 0.03 -0.53 -0.55 8.28 7.25 2kquA12 THR 42 HA -0.05 0.09 0.29 -0.75 4.39 3.97 2kquA12 THR 42 HB -0.00 -0.02 0.03 -0.04 4.32 4.29 2kquA12 THR 42 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 2kquA12 ASP 43 H 0.01 0.41 -0.52 -0.55 8.40 7.76 2kquA12 ASP 43 HA -0.23 0.08 0.33 -0.75 4.63 4.06 2kquA12 ASP 43 HB2 0.17 0.24 0.06 -0.04 2.71 3.14 2kquA12 ASP 43 HB3 0.33 0.03 -0.11 -0.04 2.70 2.90 2kquA12 LEU 44 H -0.09 0.14 -0.13 -0.55 8.37 7.75 2kquA12 LEU 44 HA -0.32 0.15 0.49 -0.75 4.35 3.91 2kquA12 LEU 44 HB2 -0.54 0.03 0.03 -0.04 1.64 1.12 2kquA12 LEU 44 HB3 -1.64 -0.03 0.03 -0.04 1.64 -0.05 2kquA12 LEU 44 HG -0.09 0.05 0.12 -0.04 1.64 1.67 2kquA12 LEU 44 HD13 -0.14 0.02 -0.23 -0.04 0.93 0.54 2kquA12 LEU 44 HD23 -0.21 -0.03 -0.15 -0.04 0.89 0.46 2kquA12 ASN 45 H -0.17 0.27 -0.48 -0.55 8.53 7.61 2kquA12 ASN 45 HA 0.11 0.01 0.25 -0.75 4.76 4.37 2kquA12 ASN 45 HB2 -0.02 -0.09 -0.09 -0.04 2.88 2.64 2kquA12 ASN 45 HB3 -0.10 0.14 0.06 -0.04 2.79 2.85 2kquA12 ASN 45 HD21 -0.04 -0.03 -0.08 -0.04 7.03 6.83 2kquA12 ASN 45 HD22 -0.03 -0.01 -0.08 -0.04 7.74 7.58 2kquA12 ASP 46 H -0.48 0.33 -0.38 -0.55 8.40 7.32 2kquA12 ASP 46 HA -0.13 0.04 0.45 -0.75 4.63 4.23 2kquA12 ASP 46 HB2 -0.62 0.15 0.18 -0.04 2.71 2.38 2kquA12 ASP 46 HB3 0.12 -0.02 -0.09 -0.04 2.70 2.67 2kquA12 TYR 47 H -0.78 0.28 -0.17 -0.55 8.29 7.08 2kquA12 TYR 47 HA -0.10 0.09 0.77 -0.75 4.56 4.56 2kquA12 TYR 47 HB2 -0.00 -0.08 0.18 -0.04 3.06 3.12 2kquA12 TYR 47 HB3 0.22 0.01 0.03 -0.04 2.98 3.20 2kquA12 TYR 47 HD2 0.07 -0.05 -0.25 -0.04 7.15 6.88 2kquA12 TYR 47 HE2 0.09 -0.10 -0.08 -0.04 6.85 6.72 2kquA12 GLN 48 H -1.21 0.22 0.04 -0.55 8.47 6.97 2kquA12 GLN 48 HA -0.96 0.21 0.62 -0.75 4.36 3.47 2kquA12 GLN 48 HB2 -0.65 -0.13 0.24 -0.04 2.15 1.57 2kquA12 GLN 48 HB3 -0.66 0.11 0.04 -0.04 2.02 1.46 2kquA12 GLN 48 HG2 -1.67 -0.04 0.06 -0.04 2.40 0.71 2kquA12 GLN 48 HG3 -0.55 -0.03 0.12 -0.04 2.39 1.88 2kquA12 GLN 48 HE21 -0.31 0.07 0.05 -0.04 6.97 6.74 2kquA12 GLN 48 HE22 -0.13 -0.02 0.03 -0.04 7.69 7.53 2kquA12 TYR 49 H -0.28 0.35 -0.83 -0.55 8.29 6.98 2kquA12 TYR 49 HA -0.20 0.44 0.85 -0.75 4.56 4.90 2kquA12 TYR 49 HB2 -0.07 -0.18 0.07 -0.04 3.06 2.84 2kquA12 TYR 49 HB3 -0.24 0.05 0.02 -0.04 2.98 2.78 2kquA12 TYR 49 HD2 -0.09 0.11 -0.23 -0.04 7.15 6.89 2kquA12 TYR 49 HE2 -0.03 0.11 -0.02 -0.04 6.85 6.87 2kquA12 LEU 50 H 0.03 0.57 0.31 -0.55 8.37 8.73 2kquA12 LEU 50 HA 0.18 0.07 0.57 -0.75 4.35 4.42 2kquA12 LEU 50 HB2 0.04 0.00 -0.01 -0.04 1.64 1.63 2kquA12 LEU 50 HB3 0.21 -0.17 -0.02 -0.04 1.64 1.62 2kquA12 LEU 50 HG 0.03 0.01 -0.77 -0.04 1.64 0.86 2kquA12 LEU 50 HD13 -0.86 -0.02 -0.05 -0.04 0.93 -0.04 2kquA12 LEU 50 HD23 0.35 -0.04 0.08 -0.04 0.89 1.23 2kquA12 ILE 51 H 0.22 0.61 0.56 -0.55 8.25 9.10 2kquA12 ILE 51 HA 0.23 0.06 1.00 -0.75 4.18 4.71 2kquA12 ILE 51 HB 0.44 -0.04 0.07 -0.04 1.89 2.32 2kquA12 ILE 51 HG12 0.27 0.00 -0.03 -0.04 1.49 1.69 2kquA12 ILE 51 HG13 0.35 -0.09 -0.14 -0.04 1.21 1.28 2kquA12 ILE 51 HG23 0.55 0.01 -0.22 -0.04 0.93 1.22 2kquA12 ILE 51 HD13 0.59 0.05 -0.03 -0.04 0.88 1.44 2kquA12 ILE 52 H 0.17 0.45 0.24 -0.55 8.25 8.55 2kquA12 ILE 52 HA -0.28 0.21 1.01 -0.75 4.18 4.37 2kquA12 ILE 52 HB -0.04 -0.00 0.13 -0.04 1.89 1.94 2kquA12 ILE 52 HG12 -0.02 0.07 -0.28 -0.04 1.49 1.22 2kquA12 ILE 52 HG13 0.10 0.30 0.02 -0.04 1.21 1.60 2kquA12 ILE 52 HG23 -0.07 -0.03 0.07 -0.04 0.93 0.86 2kquA12 ILE 52 HD13 0.06 -0.03 -0.03 -0.04 0.88 0.84 2kquA12 GLY 53 H -0.04 0.07 0.09 -0.55 8.43 8.00 2kquA12 GLY 53 HA2 -0.06 0.18 0.82 -0.51 4.01 4.44 2kquA12 GLY 53 HA3 0.11 -0.03 0.30 -0.51 4.01 3.89 2kquA12 CYS 54 H 0.02 0.01 -0.00 -0.55 8.50 7.98 2kquA12 CYS 54 HA -0.13 0.10 0.30 -0.75 4.58 4.10 2kquA12 CYS 54 HB2 -0.04 0.02 0.12 -0.04 2.97 3.04 2kquA12 CYS 54 HB3 -0.13 0.21 0.18 -0.04 2.97 3.19 2kquA12 PRO 55 HA -0.00 0.19 0.60 -0.51 4.44 4.72 2kquA12 PRO 55 HB2 0.02 0.06 0.26 -0.04 2.28 2.58 2kquA12 PRO 55 HB3 0.03 -0.15 0.17 -0.04 2.02 2.03 2kquA12 PRO 55 HG2 0.02 0.16 0.21 -0.04 2.03 2.38 2kquA12 PRO 55 HG3 0.04 -0.06 0.22 -0.04 2.03 2.19 2kquA12 PRO 55 HD2 -0.03 0.32 0.10 -0.04 3.68 4.03 2kquA12 PRO 55 HD3 0.00 -0.13 0.17 -0.04 3.65 3.65 2kquA12 THR 56 H 0.04 0.09 0.17 -0.55 8.28 8.03 2kquA12 THR 56 HA 0.11 0.22 0.90 -0.75 4.39 4.87 2kquA12 THR 56 HB 0.07 0.01 0.05 -0.04 4.32 4.41 2kquA12 THR 56 HG23 0.12 0.00 -0.05 -0.04 1.22 1.25 2kquA12 TRP 57 H 0.26 -0.01 0.13 -0.55 7.97 7.80 2kquA12 TRP 57 HA 0.06 0.24 0.90 -0.75 4.62 5.06 2kquA12 TRP 57 HB2 0.04 0.02 -0.12 -0.04 3.23 3.14 2kquA12 TRP 57 HB3 0.03 -0.09 0.04 -0.04 3.23 3.17 2kquA12 TRP 57 HD1 0.03 0.12 -0.28 -0.04 7.22 7.06 2kquA12 TRP 57 HE1 0.01 0.02 -0.07 -0.04 10.20 10.12 2kquA12 TRP 57 HE3 0.05 0.00 -0.07 -0.04 7.59 7.53 2kquA12 TRP 57 HZ2 0.01 0.01 -0.04 -0.04 7.44 7.37 2kquA12 TRP 57 HZ3 0.06 0.02 -0.04 -0.04 7.13 7.12 2kquA12 TRP 57 HH2 0.04 -0.02 -0.04 -0.04 7.19 7.13 2kquA12 ASN 58 H 0.23 -0.03 0.11 -0.55 8.53 8.29 2kquA12 ASN 58 HA 0.10 -0.03 0.36 -0.75 4.76 4.43 2kquA12 ASN 58 HB2 0.12 -0.09 -0.11 -0.04 2.88 2.77 2kquA12 ASN 58 HB3 0.13 0.21 0.06 -0.04 2.79 3.15 2kquA12 ASN 58 HD21 0.08 -0.09 -0.01 -0.04 7.03 6.98 2kquA12 ASN 58 HD22 0.05 -0.05 -0.07 -0.04 7.74 7.63 2kquA12 ILE 59 H -0.00 0.07 0.02 -0.55 8.25 7.79 2kquA12 ILE 59 HA 0.06 0.24 0.72 -0.75 4.18 4.44 2kquA12 ILE 59 HB -0.26 -0.05 -0.00 -0.04 1.89 1.54 2kquA12 ILE 59 HG12 -0.11 -0.03 -0.02 -0.04 1.49 1.29 2kquA12 ILE 59 HG13 -0.03 0.07 -0.10 -0.04 1.21 1.11 2kquA12 ILE 59 HG23 -0.09 -0.01 0.12 -0.04 0.93 0.90 2kquA12 ILE 59 HD13 -0.14 0.01 -0.05 -0.04 0.88 0.66 2kquA12 GLY 60 H 0.06 0.50 0.13 -0.55 8.43 8.57 2kquA12 GLY 60 HA2 0.02 0.07 0.33 -0.51 4.01 3.91 2kquA12 GLY 60 HA3 0.02 -0.02 0.26 -0.51 4.01 3.76 2kquA12 GLU 61 H 0.02 0.08 0.08 -0.55 8.60 8.22 2kquA12 GLU 61 HA 0.02 0.19 0.64 -0.75 4.29 4.38 2kquA12 GLU 61 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 2kquA12 GLU 61 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 2kquA12 GLU 61 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.28 2kquA12 GLU 61 HG3 0.01 0.06 0.03 -0.04 2.34 2.41 2kquA12 LEU 62 H 0.02 0.12 0.02 -0.55 8.37 7.97 2kquA12 LEU 62 HA 0.03 0.15 0.50 -0.75 4.35 4.27 2kquA12 LEU 62 HB2 0.02 0.22 -0.11 -0.04 1.64 1.73 2kquA12 LEU 62 HB3 0.01 -0.07 -0.04 -0.04 1.64 1.50 2kquA12 LEU 62 HG 0.02 -0.01 -0.10 -0.04 1.64 1.51 2kquA12 LEU 62 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 2kquA12 LEU 62 HD23 0.00 -0.02 -0.16 -0.04 0.89 0.67 2kquA12 GLN 63 H 0.03 0.28 -0.08 -0.55 8.47 8.16 2kquA12 GLN 63 HA 0.01 0.08 0.52 -0.75 4.36 4.21 2kquA12 GLN 63 HB2 0.03 -0.08 -0.36 -0.04 2.15 1.70 2kquA12 GLN 63 HB3 0.03 -0.02 -0.04 -0.04 2.02 1.96 2kquA12 GLN 63 HG2 0.00 0.20 0.18 -0.04 2.40 2.75 2kquA12 GLN 63 HG3 0.01 -0.03 -0.03 -0.04 2.39 2.29 2kquA12 GLN 63 HE21 -0.02 0.08 0.05 -0.04 6.97 7.04 2kquA12 GLN 63 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.56 2kquA12 SER 64 H 0.01 0.22 -0.05 -0.55 8.46 8.09 2kquA12 SER 64 HA 0.07 0.00 0.37 -0.75 4.49 4.18 2kquA12 SER 64 HB2 0.04 -0.04 -0.27 -0.04 3.95 3.64 2kquA12 SER 64 HB3 0.06 0.00 -0.05 -0.04 3.93 3.89 2kquA12 ASP 65 H 0.06 0.20 -0.02 -0.55 8.40 8.09 2kquA12 ASP 65 HA 0.02 0.15 0.64 -0.75 4.63 4.69 2kquA12 ASP 65 HB2 -0.06 0.06 -0.19 -0.04 2.71 2.49 2kquA12 ASP 65 HB3 -0.16 -0.02 0.10 -0.04 2.70 2.58 2kquA12 TRP 66 H 0.14 0.28 -0.03 -0.55 7.97 7.81 2kquA12 TRP 66 HA -0.02 0.01 0.40 -0.75 4.62 4.26 2kquA12 TRP 66 HB2 -0.01 -0.04 -0.49 -0.04 3.23 2.65 2kquA12 TRP 66 HB3 -0.02 0.01 -0.14 -0.04 3.23 3.04 2kquA12 TRP 66 HD1 -0.02 -0.14 0.08 -0.04 7.22 7.09 2kquA12 TRP 66 HE1 -0.01 -0.00 0.02 -0.04 10.20 10.17 2kquA12 TRP 66 HE3 -0.00 -0.06 -0.05 -0.04 7.59 7.43 2kquA12 TRP 66 HZ2 -0.01 -0.00 0.01 -0.04 7.44 7.40 2kquA12 TRP 66 HZ3 -0.00 -0.02 -0.01 -0.04 7.13 7.06 2kquA12 TRP 66 HH2 -0.00 -0.00 0.00 -0.04 7.19 7.15 2kquA12 GLU 67 H 0.28 0.12 0.07 -0.55 8.60 8.52 2kquA12 GLU 67 HA 0.03 0.10 0.41 -0.75 4.29 4.08 2kquA12 GLU 67 HB2 0.06 -0.05 0.18 -0.04 2.09 2.23 2kquA12 GLU 67 HB3 -0.10 0.07 -0.04 -0.04 1.99 1.87 2kquA12 GLU 67 HG2 0.02 0.04 -0.01 -0.04 2.34 2.34 2kquA12 GLU 67 HG3 0.05 -0.04 0.01 -0.04 2.34 2.32 2kquA12 GLY 68 H -0.06 0.10 0.02 -0.55 8.43 7.95 2kquA12 GLY 68 HA2 -0.16 0.00 0.33 -0.51 4.01 3.68 2kquA12 GLY 68 HA3 -0.12 0.18 0.67 -0.51 4.01 4.22 2kquA12 LEU 69 H -0.12 0.36 0.20 -0.55 8.37 8.26 2kquA12 LEU 69 HA -0.33 0.22 0.93 -0.75 4.35 4.42 2kquA12 LEU 69 HB2 -0.06 0.04 0.02 -0.04 1.64 1.60 2kquA12 LEU 69 HB3 0.00 -0.06 -0.04 -0.04 1.64 1.50 2kquA12 LEU 69 HG 0.03 0.01 0.11 -0.04 1.64 1.75 2kquA12 LEU 69 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 2kquA12 LEU 69 HD23 0.09 0.02 -0.02 -0.04 0.89 0.94 2kquA12 TYR 70 H 0.10 0.25 0.06 -0.55 8.29 8.15 2kquA12 TYR 70 HA 0.03 0.15 0.69 -0.75 4.56 4.68 2kquA12 TYR 70 HB2 0.03 0.10 0.18 -0.04 3.06 3.34 2kquA12 TYR 70 HB3 0.03 -0.04 0.19 -0.04 2.98 3.12 2kquA12 TYR 70 HD2 0.02 0.03 0.03 -0.04 7.15 7.19 2kquA12 TYR 70 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 2kquA12 SER 71 H 0.07 0.29 -0.57 -0.55 8.46 7.70 2kquA12 SER 71 HA 0.17 0.02 0.39 -0.75 4.49 4.31 2kquA12 SER 71 HB2 0.14 -0.00 -0.33 -0.04 3.95 3.72 2kquA12 SER 71 HB3 0.15 -0.06 0.12 -0.04 3.93 4.10 2kquA12 GLU 72 H 0.06 0.20 0.05 -0.55 8.60 8.36 2kquA12 GLU 72 HA 0.10 0.24 0.99 -0.75 4.29 4.86 2kquA12 GLU 72 HB2 0.01 0.11 0.15 -0.04 2.09 2.32 2kquA12 GLU 72 HB3 -0.00 0.02 0.24 -0.04 1.99 2.21 2kquA12 GLU 72 HG2 -0.01 -0.26 -0.06 -0.04 2.34 1.97 2kquA12 GLU 72 HG3 0.02 0.07 0.01 -0.04 2.34 2.40 2kquA12 LEU 73 H -0.04 0.29 0.05 -0.55 8.37 8.12 2kquA12 LEU 73 HA -0.40 0.02 0.27 -0.75 4.35 3.49 2kquA12 LEU 73 HB2 -1.41 0.11 0.00 -0.04 1.64 0.30 2kquA12 LEU 73 HB3 -0.52 0.01 0.06 -0.04 1.64 1.16 2kquA12 LEU 73 HG -0.37 0.06 -0.10 -0.04 1.64 1.19 2kquA12 LEU 73 HD13 -0.10 -0.02 -0.07 -0.04 0.93 0.69 2kquA12 LEU 73 HD23 -0.37 0.01 -0.38 -0.04 0.89 0.11 2kquA12 ASP 74 H -0.10 -0.07 -0.72 -0.55 8.40 6.96 2kquA12 ASP 74 HA -0.10 0.03 0.21 -0.75 4.63 4.02 2kquA12 ASP 74 HB2 -0.03 -0.11 0.01 -0.04 2.71 2.54 2kquA12 ASP 74 HB3 -0.02 0.04 -0.07 -0.04 2.70 2.60 2kquA12 ASP 75 H -0.08 0.74 -0.41 -0.55 8.40 8.10 2kquA12 ASP 75 HA -0.02 0.09 0.57 -0.75 4.63 4.52 2kquA12 ASP 75 HB2 -0.02 0.12 0.15 -0.04 2.71 2.92 2kquA12 ASP 75 HB3 -0.01 -0.06 -0.08 -0.04 2.70 2.51 2kquA12 VAL 76 H -0.10 -0.07 -0.01 -0.55 8.24 7.51 2kquA12 VAL 76 HA 0.00 -0.04 0.30 -0.75 4.13 3.64 2kquA12 VAL 76 HB -0.26 0.03 0.04 -0.04 2.12 1.89 2kquA12 VAL 76 HG13 0.25 0.02 -0.19 -0.04 0.97 1.01 2kquA12 VAL 76 HG23 -0.03 -0.02 -0.10 -0.04 0.95 0.76 2kquA12 ASP 77 H 0.04 0.06 0.05 -0.55 8.40 8.01 2kquA12 ASP 77 HA 0.03 0.22 0.57 -0.75 4.63 4.70 2kquA12 ASP 77 HB2 0.02 -0.04 0.12 -0.04 2.71 2.77 2kquA12 ASP 77 HB3 0.03 -0.03 0.19 -0.04 2.70 2.85 2kquA12 PHE 78 H 0.19 0.40 -0.43 -0.55 8.34 7.95 2kquA12 PHE 78 HA -0.09 -0.02 0.28 -0.75 4.62 4.04 2kquA12 PHE 78 HB2 -0.07 -0.01 0.02 -0.04 3.15 3.05 2kquA12 PHE 78 HB3 -0.08 0.13 -0.11 -0.04 3.06 2.96 2kquA12 PHE 78 HD2 -0.12 -0.07 -0.21 -0.04 7.28 6.84 2kquA12 PHE 78 HE2 -0.21 -0.07 -0.25 -0.04 7.38 6.81 2kquA12 PHE 78 HZ -0.34 0.17 -0.07 -0.04 7.32 7.04 2kquA12 ASN 79 H -0.10 0.14 0.24 -0.55 8.53 8.26 2kquA12 ASN 79 HA -0.00 0.16 1.11 -0.75 4.76 5.28 2kquA12 ASN 79 HB2 -0.03 0.01 0.15 -0.04 2.88 2.97 2kquA12 ASN 79 HB3 -0.04 -0.03 -0.03 -0.04 2.79 2.65 2kquA12 ASN 79 HD21 0.02 0.15 -0.63 -0.04 7.03 6.53 2kquA12 ASN 79 HD22 0.01 -0.07 -0.07 -0.04 7.74 7.57 2kquA12 GLY 80 H -0.02 0.04 -0.30 -0.55 8.43 7.61 2kquA12 GLY 80 HA2 -0.03 0.00 0.21 -0.51 4.01 3.69 2kquA12 GLY 80 HA3 -0.05 0.02 0.34 -0.51 4.01 3.81 2kquA12 LYS 81 H -0.10 0.31 -0.67 -0.55 8.42 7.40 2kquA12 LYS 81 HA -0.29 0.14 0.53 -0.75 4.32 3.94 2kquA12 LYS 81 HB2 -0.13 -0.03 -0.13 -0.04 1.87 1.55 2kquA12 LYS 81 HB3 -0.70 -0.04 0.09 -0.04 1.79 1.09 2kquA12 LYS 81 HG2 -0.34 0.28 -0.18 -0.04 1.46 1.18 2kquA12 LYS 81 HG3 -0.30 -0.18 -0.10 -0.04 1.46 0.84 2kquA12 LYS 81 HD2 -1.77 -0.09 -0.03 -0.04 1.69 -0.23 2kquA12 LYS 81 HD3 -1.45 -0.03 0.01 -0.04 1.68 0.17 2kquA12 LYS 81 HE2 -0.54 0.12 -0.06 -0.04 2.99 2.47 2kquA12 LYS 81 HE3 -0.41 0.09 0.00 -0.04 2.99 2.62 2kquA12 LEU 82 H -0.26 0.82 0.33 -0.55 8.37 8.71 2kquA12 LEU 82 HA -0.03 0.09 1.07 -0.75 4.35 4.73 2kquA12 LEU 82 HB2 -0.24 -0.02 0.08 -0.04 1.64 1.41 2kquA12 LEU 82 HB3 -0.11 0.08 0.05 -0.04 1.64 1.62 2kquA12 LEU 82 HG -0.15 0.19 0.40 -0.04 1.64 2.04 2kquA12 LEU 82 HD13 -1.37 -0.08 -0.29 -0.04 0.93 -0.85 2kquA12 LEU 82 HD23 -0.27 -0.01 0.00 -0.04 0.89 0.58 2kquA12 VAL 83 H 0.10 0.70 0.34 -0.55 8.24 8.83 2kquA12 VAL 83 HA 0.07 0.28 1.06 -0.75 4.13 4.79 2kquA12 VAL 83 HB 0.10 -0.05 -0.03 -0.04 2.12 2.11 2kquA12 VAL 83 HG13 0.12 -0.04 -0.13 -0.04 0.97 0.88 2kquA12 VAL 83 HG23 0.12 -0.00 -0.20 -0.04 0.95 0.82 2kquA12 ALA 84 H 0.26 0.34 0.28 -0.55 8.40 8.74 2kquA12 ALA 84 HA 0.30 0.15 1.03 -0.75 4.34 5.07 2kquA12 ALA 84 HB3 0.26 0.00 0.05 -0.04 1.41 1.68 2kquA12 TYR 85 H 0.22 0.62 0.39 -0.55 8.29 8.97 2kquA12 TYR 85 HA 0.20 0.04 1.02 -0.75 4.56 5.07 2kquA12 TYR 85 HB2 0.05 -0.03 -0.16 -0.04 3.06 2.87 2kquA12 TYR 85 HB3 0.05 0.08 0.08 -0.04 2.98 3.15 2kquA12 TYR 85 HD2 0.01 0.05 -0.19 -0.04 7.15 6.98 2kquA12 TYR 85 HE2 -0.13 -0.10 -0.06 -0.04 6.85 6.52 2kquA12 PHE 86 H 0.02 0.43 0.25 -0.55 8.34 8.49 2kquA12 PHE 86 HA 0.67 -0.01 0.48 -0.75 4.62 5.01 2kquA12 PHE 86 HB2 -0.03 0.16 0.42 -0.04 3.15 3.66 2kquA12 PHE 86 HB3 -0.12 0.14 0.18 -0.04 3.06 3.22 2kquA12 PHE 86 HD2 -0.10 0.10 -0.07 -0.04 7.28 7.17 2kquA12 PHE 86 HE2 -0.35 -0.04 -0.04 -0.04 7.38 6.90 2kquA12 PHE 86 HZ -0.30 -0.06 -0.03 -0.04 7.32 6.88 2kquA12 GLY 87 H -0.12 0.06 -0.08 -0.55 8.43 7.75 2kquA12 GLY 87 HA2 0.44 -0.04 0.28 -0.51 4.01 4.19 2kquA12 GLY 87 HA3 0.22 0.27 0.79 -0.51 4.01 4.79 2kquA12 THR 88 H 0.20 0.13 0.09 -0.55 8.28 8.15 2kquA12 THR 88 HA 0.09 0.06 0.40 -0.75 4.39 4.19 2kquA12 THR 88 HB 0.10 -0.03 0.10 -0.04 4.32 4.46 2kquA12 THR 88 HG23 0.32 0.01 -0.14 -0.04 1.22 1.36 2kquA12 GLY 89 H 0.14 0.14 -0.11 -0.55 8.43 8.06 2kquA12 GLY 89 HA2 0.13 0.14 0.26 -0.51 4.01 4.02 2kquA12 GLY 89 HA3 0.13 0.01 0.36 -0.51 4.01 3.99 2kquA12 ASP 90 H 0.10 0.17 0.07 -0.55 8.40 8.20 2kquA12 ASP 90 HA 0.10 0.19 0.81 -0.75 4.63 4.98 2kquA12 ASP 90 HB2 0.06 -0.01 0.21 -0.04 2.71 2.93 2kquA12 ASP 90 HB3 0.04 0.02 0.03 -0.04 2.70 2.76 2kquA12 GLN 91 H 0.22 0.39 0.17 -0.55 8.47 8.71 2kquA12 GLN 91 HA 0.13 0.12 0.77 -0.75 4.36 4.62 2kquA12 GLN 91 HB2 0.26 -0.06 -0.28 -0.04 2.15 2.02 2kquA12 GLN 91 HB3 0.51 0.05 -0.14 -0.04 2.02 2.40 2kquA12 GLN 91 HG2 0.16 0.11 -0.00 -0.04 2.40 2.63 2kquA12 GLN 91 HG3 0.20 0.01 -0.08 -0.04 2.39 2.48 2kquA12 GLN 91 HE21 0.21 0.04 -0.07 -0.04 6.97 7.11 2kquA12 GLN 91 HE22 0.16 -0.03 -0.04 -0.04 7.69 7.74 2kquA12 ILE 92 H 0.02 -0.00 0.14 -0.55 8.25 7.85 2kquA12 ILE 92 HA -1.02 0.17 0.81 -0.75 4.18 3.39 2kquA12 ILE 92 HB -0.51 0.09 0.02 -0.04 1.89 1.46 2kquA12 ILE 92 HG12 -0.17 0.03 -0.03 -0.04 1.49 1.28 2kquA12 ILE 92 HG13 -0.12 -0.18 0.13 -0.04 1.21 1.00 2kquA12 ILE 92 HG23 -0.35 0.08 -0.09 -0.04 0.93 0.53 2kquA12 ILE 92 HD13 -0.24 0.09 -0.00 -0.04 0.88 0.69 2kquA12 GLY 93 H -0.08 -0.01 0.17 -0.55 8.43 7.96 2kquA12 GLY 93 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 2kquA12 GLY 93 HA3 0.08 0.01 0.39 -0.51 4.01 3.98 2kquA12 TYR 94 H 0.15 0.15 0.14 -0.55 8.29 8.17 2kquA12 TYR 94 HA -0.05 0.08 0.50 -0.75 4.56 4.33 2kquA12 TYR 94 HB2 -0.01 -0.12 -0.48 -0.04 3.06 2.41 2kquA12 TYR 94 HB3 0.00 -0.01 -0.02 -0.04 2.98 2.91 2kquA12 TYR 94 HD2 -0.03 -0.03 0.05 -0.04 7.15 7.09 2kquA12 TYR 94 HE2 -0.04 -0.03 0.03 -0.04 6.85 6.77 2kquA12 ALA 95 H 0.24 0.30 0.22 -0.55 8.40 8.61 2kquA12 ALA 95 HA 0.12 0.13 0.55 -0.75 4.34 4.39 2kquA12 ALA 95 HB3 0.17 0.01 -0.05 -0.04 1.41 1.50 2kquA12 ASP 96 H 0.09 0.34 0.21 -0.55 8.40 8.49 2kquA12 ASP 96 HA 0.09 0.10 0.59 -0.75 4.63 4.66 2kquA12 ASP 96 HB2 0.05 0.02 -0.26 -0.04 2.71 2.48 2kquA12 ASP 96 HB3 0.04 0.11 -0.04 -0.04 2.70 2.78 2kquA12 ASN 97 H 0.05 0.08 0.15 -0.55 8.53 8.26 2kquA12 ASN 97 HA 0.04 0.07 0.36 -0.75 4.76 4.48 2kquA12 ASN 97 HB2 0.03 -0.02 0.15 -0.04 2.88 3.01 2kquA12 ASN 97 HB3 0.03 0.01 -0.07 -0.04 2.79 2.72 2kquA12 ASN 97 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 2kquA12 ASN 97 HD22 0.02 0.03 -0.00 -0.04 7.74 7.74 2kquA12 ASN 98 H 0.02 0.20 0.14 -0.55 8.53 8.35 2kquA12 ASN 98 HA 0.02 -0.02 0.44 -0.75 4.76 4.44 2kquA12 ASN 98 HB2 0.03 0.23 -0.31 -0.04 2.88 2.79 2kquA12 ASN 98 HB3 0.03 0.00 -0.08 -0.04 2.79 2.70 2kquA12 ASN 98 HD21 0.02 0.30 -0.23 -0.04 7.03 7.07 2kquA12 ASN 98 HD22 0.01 -0.06 -0.00 -0.04 7.74 7.66 2kquA12 GLN 99 H 0.01 0.10 0.10 -0.55 8.47 8.13 2kquA12 GLN 99 HA 0.01 -0.03 0.37 -0.75 4.36 3.96 2kquA12 GLN 99 HB2 0.01 -0.04 0.14 -0.04 2.15 2.23 2kquA12 GLN 99 HB3 0.01 0.03 -0.01 -0.04 2.02 2.00 2kquA12 GLN 99 HG2 0.01 0.14 -0.02 -0.04 2.40 2.49 2kquA12 GLN 99 HG3 0.01 -0.04 0.07 -0.04 2.39 2.39 2kquA12 GLN 99 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 2kquA12 GLN 99 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 2kquA12 ASP 100 H 0.01 0.03 0.20 -0.55 8.40 8.10 2kquA12 ASP 100 HA 0.01 0.09 0.52 -0.75 4.63 4.49 2kquA12 ASP 100 HB2 0.01 -0.06 0.14 -0.04 2.71 2.75 2kquA12 ASP 100 HB3 0.00 0.11 0.03 -0.04 2.70 2.80 2kquA12 ALA 101 H 0.01 0.09 0.17 -0.55 8.40 8.12 2kquA12 ALA 101 HA 0.01 0.03 0.39 -0.75 4.34 4.01 2kquA12 ALA 101 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2kquA12 ILE 102 H 0.01 0.13 0.16 -0.55 8.25 8.00 2kquA12 ILE 102 HA 0.01 0.14 0.83 -0.75 4.18 4.40 2kquA12 ILE 102 HB 0.01 -0.01 0.11 -0.04 1.89 1.96 2kquA12 ILE 102 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.42 2kquA12 ILE 102 HG13 0.01 0.15 -0.25 -0.04 1.21 1.08 2kquA12 ILE 102 HG23 0.00 0.00 -0.07 -0.04 0.93 0.83 2kquA12 ILE 102 HD13 0.01 -0.00 0.00 -0.04 0.88 0.84 2kquA12 GLY 103 H 0.01 0.08 0.12 -0.55 8.43 8.08 2kquA12 GLY 103 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 2kquA12 GLY 103 HA3 0.01 0.16 0.67 -0.51 4.01 4.34 2kquA12 ILE 104 H 0.01 0.01 -0.07 -0.55 8.25 7.65 2kquA12 ILE 104 HA 0.01 0.11 0.35 -0.75 4.18 3.89 2kquA12 ILE 104 HB 0.01 0.21 -0.30 -0.04 1.89 1.77 2kquA12 ILE 104 HG12 0.01 -0.02 0.01 -0.04 1.49 1.45 2kquA12 ILE 104 HG13 0.02 0.06 0.02 -0.04 1.21 1.27 2kquA12 ILE 104 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 2kquA12 ILE 104 HD13 0.02 -0.00 -0.02 -0.04 0.88 0.83 2kquA12 LEU 105 H 0.01 0.06 0.01 -0.55 8.37 7.90 2kquA12 LEU 105 HA 0.01 0.24 0.86 -0.75 4.35 4.70 2kquA12 LEU 105 HB2 0.01 -0.08 0.18 -0.04 1.64 1.70 2kquA12 LEU 105 HB3 0.01 0.12 0.04 -0.04 1.64 1.77 2kquA12 LEU 105 HG 0.01 0.04 -0.12 -0.04 1.64 1.52 2kquA12 LEU 105 HD13 0.01 -0.04 0.03 -0.04 0.93 0.88 2kquA12 LEU 105 HD23 0.00 0.03 0.02 -0.04 0.89 0.90 2kquA12 GLU 106 H 0.01 0.05 0.08 -0.55 8.60 8.19 2kquA12 GLU 106 HA 0.01 0.01 0.28 -0.75 4.29 3.83 2kquA12 GLU 106 HB2 0.01 0.06 -0.02 -0.04 2.09 2.09 2kquA12 GLU 106 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 2kquA12 GLU 106 HG2 0.01 -0.18 0.08 -0.04 2.34 2.21 2kquA12 GLU 106 HG3 0.01 0.08 0.01 -0.04 2.34 2.40 2kquA12 GLU 107 H 0.01 0.03 0.07 -0.55 8.60 8.17 2kquA12 GLU 107 HA 0.02 0.08 0.43 -0.75 4.29 4.06 2kquA12 GLU 107 HB2 0.02 0.24 -0.32 -0.04 2.09 1.99 2kquA12 GLU 107 HB3 0.01 -0.12 0.02 -0.04 1.99 1.86 2kquA12 GLU 107 HG2 0.03 -0.10 -0.07 -0.04 2.34 2.16 2kquA12 GLU 107 HG3 0.04 0.08 0.13 -0.04 2.34 2.55 2kquA12 LYS 108 H 0.01 0.23 0.17 -0.55 8.42 8.27 2kquA12 LYS 108 HA 0.01 0.28 0.96 -0.75 4.32 4.81 2kquA12 LYS 108 HB2 -0.01 0.07 0.07 -0.04 1.87 1.97 2kquA12 LYS 108 HB3 0.01 -0.17 -0.01 -0.04 1.79 1.58 2kquA12 LYS 108 HG2 0.01 -0.03 0.04 -0.04 1.46 1.43 2kquA12 LYS 108 HG3 0.00 0.14 -0.15 -0.04 1.46 1.41 2kquA12 LYS 108 HD2 -0.05 0.02 -0.04 -0.04 1.69 1.58 2kquA12 LYS 108 HD3 -0.05 -0.03 -0.04 -0.04 1.68 1.52 2kquA12 LYS 108 HE2 -0.03 0.06 -0.04 -0.04 2.99 2.94 2kquA12 LYS 108 HE3 -0.08 0.04 -0.04 -0.04 2.99 2.87 2kquA12 ILE 109 H 0.00 0.20 0.06 -0.55 8.25 7.97 2kquA12 ILE 109 HA 0.01 0.16 0.24 -0.75 4.18 3.85 2kquA12 ILE 109 HB -0.05 -0.06 0.01 -0.04 1.89 1.76 2kquA12 ILE 109 HG12 -0.23 -0.02 -0.14 -0.04 1.49 1.05 2kquA12 ILE 109 HG13 0.04 0.11 -0.03 -0.04 1.21 1.29 2kquA12 ILE 109 HG23 0.07 -0.01 -0.30 -0.04 0.93 0.65 2kquA12 ILE 109 HD13 -0.11 0.08 -0.15 -0.04 0.88 0.66 2kquA12 SER 110 H 0.03 -0.01 -0.48 -0.55 8.46 7.46 2kquA12 SER 110 HA 0.06 0.13 -0.05 -0.75 4.49 3.87 2kquA12 SER 110 HB2 0.03 0.03 -0.38 -0.04 3.95 3.59 2kquA12 SER 110 HB3 0.06 0.17 -0.49 -0.04 3.93 3.63 2kquA12 GLN 111 H 0.01 -0.02 -0.20 -0.55 8.47 7.72 2kquA12 GLN 111 HA 0.01 0.17 0.39 -0.75 4.36 4.17 2kquA12 GLN 111 HB2 0.00 -0.07 0.05 -0.04 2.15 2.10 2kquA12 GLN 111 HB3 0.00 0.02 0.01 -0.04 2.02 2.01 2kquA12 GLN 111 HG2 -0.01 0.06 0.03 -0.04 2.40 2.45 2kquA12 GLN 111 HG3 -0.00 -0.02 -0.04 -0.04 2.39 2.29 2kquA12 GLN 111 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.89 2kquA12 GLN 111 HE22 -0.00 0.19 0.04 -0.04 7.69 7.87 2kquA12 ARG 112 H 0.02 0.69 -0.27 -0.55 8.46 8.35 2kquA12 ARG 112 HA 0.01 -0.08 0.31 -0.75 4.34 3.83 2kquA12 ARG 112 HB2 0.01 -0.12 -0.17 -0.04 1.90 1.59 2kquA12 ARG 112 HB3 0.02 0.06 -0.05 -0.04 1.80 1.80 2kquA12 ARG 112 HG2 0.01 0.06 -0.14 -0.04 1.67 1.57 2kquA12 ARG 112 HG3 0.01 0.02 -0.01 -0.04 1.67 1.66 2kquA12 ARG 112 HD2 0.01 -0.16 -0.02 -0.04 3.22 3.01 2kquA12 ARG 112 HD3 0.01 -0.00 -0.15 -0.04 3.22 3.03 2kquA12 GLY 113 H 0.03 0.49 -0.46 -0.55 8.43 7.95 2kquA12 GLY 113 HA2 0.01 -0.04 0.45 -0.51 4.01 3.93 2kquA12 GLY 113 HA3 0.03 0.25 0.61 -0.51 4.01 4.39 2kquA12 GLY 114 H 0.02 0.45 0.23 -0.55 8.43 8.58 2kquA12 GLY 114 HA2 -0.01 -0.09 0.21 -0.51 4.01 3.62 2kquA12 GLY 114 HA3 0.02 0.01 0.48 -0.51 4.01 4.01 2kquA12 LYS 115 H 0.04 0.37 0.29 -0.55 8.42 8.58 2kquA12 LYS 115 HA 0.04 0.11 0.75 -0.75 4.32 4.47 2kquA12 LYS 115 HB2 0.07 0.08 -0.08 -0.04 1.87 1.90 2kquA12 LYS 115 HB3 0.10 -0.01 -0.10 -0.04 1.79 1.74 2kquA12 LYS 115 HG2 0.04 -0.06 0.04 -0.04 1.46 1.44 2kquA12 LYS 115 HG3 0.03 0.20 0.04 -0.04 1.46 1.69 2kquA12 LYS 115 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.61 2kquA12 LYS 115 HD3 0.05 0.04 -0.09 -0.04 1.68 1.64 2kquA12 LYS 115 HE2 0.05 0.07 -0.06 -0.04 2.99 3.01 2kquA12 LYS 115 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.91 2kquA12 THR 116 H 0.04 0.20 0.11 -0.55 8.28 8.08 2kquA12 THR 116 HA 0.13 0.47 1.07 -0.75 4.39 5.31 2kquA12 THR 116 HB 0.00 -0.04 0.04 -0.04 4.32 4.29 2kquA12 THR 116 HG23 -0.06 0.00 -0.24 -0.04 1.22 0.88 2kquA12 VAL 117 H 0.16 0.47 0.37 -0.55 8.24 8.69 2kquA12 VAL 117 HA -0.03 0.17 0.97 -0.75 4.13 4.48 2kquA12 VAL 117 HB -0.11 0.08 -0.10 -0.04 2.12 1.95 2kquA12 VAL 117 HG13 -0.39 0.01 0.07 -0.04 0.97 0.61 2kquA12 VAL 117 HG23 -0.33 -0.00 0.00 -0.04 0.95 0.58 2kquA12 GLY 118 H -0.03 0.16 -0.01 -0.55 8.43 8.01 2kquA12 GLY 118 HA2 0.11 0.19 0.57 -0.51 4.01 4.37 2kquA12 GLY 118 HA3 0.01 -0.01 0.33 -0.51 4.01 3.83 2kquA12 TYR 119 H 0.21 0.07 0.07 -0.55 8.29 8.09 2kquA12 TYR 119 HA 0.01 -0.03 0.34 -0.75 4.56 4.12 2kquA12 TYR 119 HB2 -0.01 0.01 0.08 -0.04 3.06 3.10 2kquA12 TYR 119 HB3 -0.10 -0.03 0.14 -0.04 2.98 2.94 2kquA12 TYR 119 HD2 -0.03 -0.03 -0.04 -0.04 7.15 7.01 2kquA12 TYR 119 HE2 0.16 -0.02 0.00 -0.04 6.85 6.96 2kquA12 TRP 120 H 0.21 0.04 0.05 -0.55 7.97 7.72 2kquA12 TRP 120 HA -0.29 0.26 0.90 -0.75 4.62 4.73 2kquA12 TRP 120 HB2 -0.07 0.00 0.06 -0.04 3.23 3.18 2kquA12 TRP 120 HB3 -0.06 0.02 0.18 -0.04 3.23 3.32 2kquA12 TRP 120 HD1 -0.14 0.02 0.14 -0.04 7.22 7.20 2kquA12 TRP 120 HE1 -0.04 0.02 0.05 -0.04 10.20 10.19 2kquA12 TRP 120 HE3 -0.03 -0.01 0.00 -0.04 7.59 7.50 2kquA12 TRP 120 HZ2 -0.01 -0.17 -0.35 -0.04 7.44 6.86 2kquA12 TRP 120 HZ3 -0.01 -0.04 -0.06 -0.04 7.13 6.98 2kquA12 TRP 120 HH2 -0.00 -0.07 -0.13 -0.04 7.19 6.96 2kquA12 SER 121 H -0.24 0.12 0.16 -0.55 8.46 7.95 2kquA12 SER 121 HA -0.06 -0.03 0.42 -0.75 4.49 4.06 2kquA12 SER 121 HB2 -0.38 -0.04 0.22 -0.04 3.95 3.71 2kquA12 SER 121 HB3 -0.17 0.13 0.06 -0.04 3.93 3.92 2kquA12 THR 122 H 0.08 0.02 0.24 -0.55 8.28 8.06 2kquA12 THR 122 HA 0.13 -0.00 0.33 -0.75 4.39 4.10 2kquA12 THR 122 HB 0.01 0.05 0.12 -0.04 4.32 4.47 2kquA12 THR 122 HG23 0.18 0.01 0.09 -0.04 1.22 1.45 2kquA12 ASP 123 H 0.01 0.05 0.11 -0.55 8.40 8.02 2kquA12 ASP 123 HA -0.01 0.26 0.88 -0.75 4.63 5.00 2kquA12 ASP 123 HB2 0.02 -0.15 0.10 -0.04 2.71 2.63 2kquA12 ASP 123 HB3 0.02 0.06 0.03 -0.04 2.70 2.77 2kquA12 GLY 124 H 0.01 0.09 0.09 -0.55 8.43 8.06 2kquA12 GLY 124 HA2 -0.02 0.07 0.35 -0.51 4.01 3.89 2kquA12 GLY 124 HA3 0.04 -0.02 0.40 -0.51 4.01 3.91 2kquA12 TYR 125 H 0.13 0.19 0.11 -0.55 8.29 8.17 2kquA12 TYR 125 HA 0.01 0.17 0.71 -0.75 4.56 4.71 2kquA12 TYR 125 HB2 0.02 -0.08 -0.14 -0.04 3.06 2.82 2kquA12 TYR 125 HB3 0.04 0.00 -0.13 -0.04 2.98 2.85 2kquA12 TYR 125 HD2 0.01 -0.02 -0.01 -0.04 7.15 7.09 2kquA12 TYR 125 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.78 2kquA12 ASP 126 H 0.26 0.21 0.12 -0.55 8.40 8.44 2kquA12 ASP 126 HA 0.14 0.13 0.96 -0.75 4.63 5.11 2kquA12 ASP 126 HB2 0.07 -0.08 0.05 -0.04 2.71 2.71 2kquA12 ASP 126 HB3 0.07 0.21 -0.03 -0.04 2.70 2.91 2kquA12 PHE 127 H 0.23 0.07 0.16 -0.55 8.34 8.25 2kquA12 PHE 127 HA -0.01 0.06 0.50 -0.75 4.62 4.41 2kquA12 PHE 127 HB2 0.00 -0.01 0.13 -0.04 3.15 3.23 2kquA12 PHE 127 HB3 0.00 0.02 0.01 -0.04 3.06 3.06 2kquA12 PHE 127 HD2 -0.02 0.02 -0.04 -0.04 7.28 7.20 2kquA12 PHE 127 HE2 -0.02 0.00 -0.01 -0.04 7.38 7.32 2kquA12 PHE 127 HZ -0.02 0.00 -0.00 -0.04 7.32 7.26 2kquA12 ASN 128 H -0.72 0.02 0.11 -0.55 8.53 7.40 2kquA12 ASN 128 HA -0.21 -0.03 0.40 -0.75 4.76 4.18 2kquA12 ASN 128 HB2 0.09 0.16 -0.32 -0.04 2.88 2.77 2kquA12 ASN 128 HB3 0.01 0.01 -0.01 -0.04 2.79 2.75 2kquA12 ASN 128 HD21 0.12 0.04 -0.08 -0.04 7.03 7.07 2kquA12 ASN 128 HD22 0.14 -0.01 -0.03 -0.04 7.74 7.80 2kquA12 ASP 129 H -0.07 0.23 0.17 -0.55 8.40 8.19 2kquA12 ASP 129 HA -0.03 0.07 0.41 -0.75 4.63 4.33 2kquA12 ASP 129 HB2 -0.02 0.03 0.06 -0.04 2.71 2.74 2kquA12 ASP 129 HB3 -0.02 0.21 0.02 -0.04 2.70 2.87 2kquA12 SER 130 H -0.03 0.12 0.12 -0.55 8.46 8.12 2kquA12 SER 130 HA -0.02 0.10 0.51 -0.75 4.49 4.33 2kquA12 SER 130 HB2 -0.01 -0.04 0.05 -0.04 3.95 3.91 2kquA12 SER 130 HB3 -0.02 0.03 0.07 -0.04 3.93 3.98 2kquA12 LYS 131 H -0.01 0.09 0.10 -0.55 8.42 8.04 2kquA12 LYS 131 HA -0.00 0.12 0.62 -0.75 4.32 4.30 2kquA12 LYS 131 HB2 -0.01 0.03 -0.19 -0.04 1.87 1.66 2kquA12 LYS 131 HB3 0.00 -0.03 0.04 -0.04 1.79 1.77 2kquA12 LYS 131 HG2 -0.00 -0.03 0.14 -0.04 1.46 1.52 2kquA12 LYS 131 HG3 -0.01 0.09 -0.02 -0.04 1.46 1.48 2kquA12 LYS 131 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 2kquA12 LYS 131 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 2kquA12 LYS 131 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 2kquA12 LYS 131 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2kquA12 ALA 132 H -0.00 0.35 0.29 -0.55 8.40 8.49 2kquA12 ALA 132 HA 0.00 0.16 0.48 -0.75 4.34 4.23 2kquA12 ALA 132 HB3 0.01 -0.00 -0.06 -0.04 1.41 1.32 2kquA12 LEU 133 H -0.00 0.15 0.02 -0.55 8.37 7.99 2kquA12 LEU 133 HA -0.02 0.18 0.57 -0.75 4.35 4.33 2kquA12 LEU 133 HB2 -0.01 0.03 -0.30 -0.04 1.64 1.32 2kquA12 LEU 133 HB3 -0.01 0.02 0.15 -0.04 1.64 1.76 2kquA12 LEU 133 HG -0.02 0.04 0.09 -0.04 1.64 1.70 2kquA12 LEU 133 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 2kquA12 LEU 133 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 2kquA12 ARG 134 H -0.01 0.14 -0.08 -0.55 8.46 7.96 2kquA12 ARG 134 HA -0.01 0.14 0.40 -0.75 4.34 4.11 2kquA12 ARG 134 HB2 -0.00 0.27 -0.01 -0.04 1.90 2.12 2kquA12 ARG 134 HB3 0.00 -0.17 0.00 -0.04 1.80 1.60 2kquA12 ARG 134 HG2 -0.00 0.01 -0.16 -0.04 1.67 1.47 2kquA12 ARG 134 HG3 -0.00 0.05 0.09 -0.04 1.67 1.76 2kquA12 ARG 134 HD2 0.00 0.03 0.00 -0.04 3.22 3.21 2kquA12 ARG 134 HD3 0.00 -0.05 -0.04 -0.04 3.22 3.09 2kquA12 ASN 135 H 0.00 -0.01 0.11 -0.55 8.53 8.09 2kquA12 ASN 135 HA 0.01 0.27 0.85 -0.75 4.76 5.14 2kquA12 ASN 135 HB2 0.02 0.04 0.04 -0.04 2.88 2.94 2kquA12 ASN 135 HB3 0.02 -0.09 0.15 -0.04 2.79 2.83 2kquA12 ASN 135 HD21 0.04 -0.05 -0.07 -0.04 7.03 6.91 2kquA12 ASN 135 HD22 0.05 0.01 -0.10 -0.04 7.74 7.66 2kquA12 GLY 136 H 0.02 -0.03 0.08 -0.55 8.43 7.96 2kquA12 GLY 136 HA2 0.13 0.06 0.40 -0.51 4.01 4.09 2kquA12 GLY 136 HA3 0.06 0.04 0.29 -0.51 4.01 3.88 2kquA12 LYS 137 H -0.04 0.17 0.10 -0.55 8.42 8.10 2kquA12 LYS 137 HA -0.19 0.17 0.80 -0.75 4.32 4.34 2kquA12 LYS 137 HB2 -0.20 0.07 -0.21 -0.04 1.87 1.48 2kquA12 LYS 137 HB3 -0.56 0.00 0.15 -0.04 1.79 1.35 2kquA12 LYS 137 HG2 -0.39 -0.03 0.08 -0.04 1.46 1.08 2kquA12 LYS 137 HG3 -0.25 -0.00 -0.00 -0.04 1.46 1.17 2kquA12 LYS 137 HD2 -0.13 0.04 -0.06 -0.04 1.69 1.50 2kquA12 LYS 137 HD3 -0.15 -0.02 -0.00 -0.04 1.68 1.47 2kquA12 LYS 137 HE2 -0.09 -0.02 -0.02 -0.04 2.99 2.82 2kquA12 LYS 137 HE3 -0.11 0.00 -0.03 -0.04 2.99 2.82 2kquA12 PHE 138 H 0.02 0.29 -0.09 -0.55 8.34 8.00 2kquA12 PHE 138 HA -0.01 0.07 0.58 -0.75 4.62 4.51 2kquA12 PHE 138 HB2 -0.01 -0.03 -0.05 -0.04 3.15 3.02 2kquA12 PHE 138 HB3 -0.01 0.05 0.05 -0.04 3.06 3.11 2kquA12 PHE 138 HD2 -0.01 -0.10 -0.03 -0.04 7.28 7.11 2kquA12 PHE 138 HE2 -0.00 -0.02 0.01 -0.04 7.38 7.32 2kquA12 PHE 138 HZ -0.00 -0.02 0.01 -0.04 7.32 7.27 2kquA12 VAL 139 H 0.13 0.08 0.12 -0.55 8.24 8.02 2kquA12 VAL 139 HA 0.03 0.05 0.41 -0.75 4.13 3.87 2kquA12 VAL 139 HB 0.01 -0.04 0.17 -0.04 2.12 2.23 2kquA12 VAL 139 HG13 0.03 -0.01 0.05 -0.04 0.97 1.00 2kquA12 VAL 139 HG23 0.05 0.01 -0.01 -0.04 0.95 0.96 2kquA12 GLY 140 H -0.02 0.03 0.15 -0.55 8.43 8.05 2kquA12 GLY 140 HA2 -0.01 0.12 0.49 -0.51 4.01 4.10 2kquA12 GLY 140 HA3 -0.05 0.02 0.34 -0.51 4.01 3.81 2kquA12 LEU 141 H -0.04 0.22 0.19 -0.55 8.37 8.20 2kquA12 LEU 141 HA -0.03 0.14 0.84 -0.75 4.35 4.55 2kquA12 LEU 141 HB2 -0.03 -0.01 0.03 -0.04 1.64 1.59 2kquA12 LEU 141 HB3 -0.03 0.01 0.08 -0.04 1.64 1.66 2kquA12 LEU 141 HG -0.02 0.16 -0.13 -0.04 1.64 1.61 2kquA12 LEU 141 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.71 2kquA12 LEU 141 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 2kquA12 ALA 142 H -0.03 0.07 0.12 -0.55 8.40 8.02 2kquA12 ALA 142 HA -0.05 0.04 0.35 -0.75 4.34 3.93 2kquA12 ALA 142 HB3 -0.02 0.02 0.09 -0.04 1.41 1.45 2kquA12 LEU 143 H -0.05 0.13 0.16 -0.55 8.37 8.07 2kquA12 LEU 143 HA -0.02 0.20 0.89 -0.75 4.35 4.65 2kquA12 LEU 143 HB2 -0.08 -0.02 0.05 -0.04 1.64 1.54 2kquA12 LEU 143 HB3 -0.02 0.03 0.13 -0.04 1.64 1.74 2kquA12 LEU 143 HG -0.06 0.15 -0.21 -0.04 1.64 1.48 2kquA12 LEU 143 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.79 2kquA12 LEU 143 HD23 -0.01 -0.03 0.07 -0.04 0.89 0.88 2kquA12 ASP 144 H -0.00 0.12 0.12 -0.55 8.40 8.09 2kquA12 ASP 144 HA -0.00 0.08 0.51 -0.75 4.63 4.47 2kquA12 ASP 144 HB2 0.01 -0.00 0.11 -0.04 2.71 2.78 2kquA12 ASP 144 HB3 0.02 0.14 -0.03 -0.04 2.70 2.79 2kquA12 GLU 145 H 0.01 0.05 0.16 -0.55 8.60 8.27 2kquA12 GLU 145 HA 0.01 0.17 0.53 -0.75 4.29 4.25 2kquA12 GLU 145 HB2 0.01 0.00 0.13 -0.04 2.09 2.19 2kquA12 GLU 145 HB3 0.01 -0.04 0.07 -0.04 1.99 2.00 2kquA12 GLU 145 HG2 0.02 0.00 -0.03 -0.04 2.34 2.28 2kquA12 GLU 145 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2kquA12 ASP 146 H 0.01 -0.02 0.04 -0.55 8.40 7.89 2kquA12 ASP 146 HA 0.02 0.02 0.33 -0.75 4.63 4.24 2kquA12 ASP 146 HB2 0.01 -0.05 0.11 -0.04 2.71 2.75 2kquA12 ASP 146 HB3 0.01 0.06 -0.06 -0.04 2.70 2.67 2kquA12 ASN 147 H 0.03 0.14 0.21 -0.55 8.53 8.35 2kquA12 ASN 147 HA 0.04 0.17 0.97 -0.75 4.76 5.19 2kquA12 ASN 147 HB2 0.05 0.05 0.17 -0.04 2.88 3.11 2kquA12 ASN 147 HB3 0.03 -0.04 0.04 -0.04 2.79 2.79 2kquA12 ASN 147 HD21 0.09 0.15 -0.01 -0.04 7.03 7.21 2kquA12 ASN 147 HD22 0.21 -0.04 -0.04 -0.04 7.74 7.82 2kquA12 GLN 148 H 0.02 0.24 -0.00 -0.55 8.47 8.18 2kquA12 GLN 148 HA 0.00 0.05 0.42 -0.75 4.36 4.08 2kquA12 GLN 148 HB2 0.00 -0.02 -0.02 -0.04 2.15 2.07 2kquA12 GLN 148 HB3 0.01 0.21 0.18 -0.04 2.02 2.38 2kquA12 GLN 148 HG2 0.01 -0.04 -0.24 -0.04 2.40 2.09 2kquA12 GLN 148 HG3 0.01 -0.01 -0.11 -0.04 2.39 2.24 2kquA12 GLN 148 HE21 0.01 0.01 -0.12 -0.04 6.97 6.83 2kquA12 GLN 148 HE22 0.01 -0.01 -0.08 -0.04 7.69 7.57 2kquA12 SER 149 H -0.00 0.35 0.20 -0.55 8.46 8.46 2kquA12 SER 149 HA 0.00 0.07 0.42 -0.75 4.49 4.24 2kquA12 SER 149 HB2 0.00 -0.06 -0.25 -0.04 3.95 3.60 2kquA12 SER 149 HB3 0.00 0.09 0.05 -0.04 3.93 4.03 2kquA12 ASP 150 H 0.00 0.13 0.09 -0.55 8.40 8.08 2kquA12 ASP 150 HA -0.00 0.26 0.97 -0.75 4.63 5.10 2kquA12 ASP 150 HB2 0.00 -0.01 0.03 -0.04 2.71 2.69 2kquA12 ASP 150 HB3 0.00 0.02 0.11 -0.04 2.70 2.79 2kquA12 LEU 151 H 0.01 0.13 0.12 -0.55 8.37 8.08 2kquA12 LEU 151 HA 0.01 0.00 0.42 -0.75 4.35 4.03 2kquA12 LEU 151 HB2 0.01 -0.02 0.20 -0.04 1.64 1.79 2kquA12 LEU 151 HB3 0.01 0.07 0.06 -0.04 1.64 1.74 2kquA12 LEU 151 HG 0.02 0.02 0.05 -0.04 1.64 1.69 2kquA12 LEU 151 HD13 0.02 -0.01 0.07 -0.04 0.93 0.96 2kquA12 LEU 151 HD23 0.03 0.01 0.02 -0.04 0.89 0.90 2kquA12 THR 152 H 0.01 0.07 0.21 -0.55 8.28 8.02 2kquA12 THR 152 HA 0.01 0.22 0.68 -0.75 4.39 4.55 2kquA12 THR 152 HB 0.01 -0.20 0.22 -0.04 4.32 4.30 2kquA12 THR 152 HG23 0.01 0.11 0.02 -0.04 1.22 1.32 2kquA12 ASP 153 H 0.01 0.20 0.18 -0.55 8.40 8.24 2kquA12 ASP 153 HA 0.01 0.22 0.69 -0.75 4.63 4.80 2kquA12 ASP 153 HB2 0.01 0.03 0.14 -0.04 2.71 2.84 2kquA12 ASP 153 HB3 0.01 0.04 -0.01 -0.04 2.70 2.71 2kquA12 ASP 154 H 0.01 0.08 -0.09 -0.55 8.40 7.85 2kquA12 ASP 154 HA 0.02 0.18 0.70 -0.75 4.63 4.77 2kquA12 ASP 154 HB2 0.01 0.07 0.15 -0.04 2.71 2.90 2kquA12 ASP 154 HB3 0.01 0.02 0.09 -0.04 2.70 2.77 2kquA12 ARG 155 H 0.02 0.24 -0.86 -0.55 8.46 7.30 2kquA12 ARG 155 HA 0.02 0.16 0.44 -0.75 4.34 4.20 2kquA12 ARG 155 HB2 0.02 0.12 -0.01 -0.04 1.90 1.99 2kquA12 ARG 155 HB3 0.01 0.02 -0.03 -0.04 1.80 1.76 2kquA12 ARG 155 HG2 0.03 0.04 -0.04 -0.04 1.67 1.66 2kquA12 ARG 155 HG3 0.05 -0.03 0.04 -0.04 1.67 1.70 2kquA12 ARG 155 HD2 0.02 -0.10 0.02 -0.04 3.22 3.12 2kquA12 ARG 155 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 2kquA12 ILE 156 H 0.03 0.21 -0.13 -0.55 8.25 7.81 2kquA12 ILE 156 HA 0.08 0.12 0.47 -0.75 4.18 4.09 2kquA12 ILE 156 HB 0.05 0.05 0.04 -0.04 1.89 2.00 2kquA12 ILE 156 HG12 0.01 0.01 0.02 -0.04 1.49 1.49 2kquA12 ILE 156 HG13 0.01 -0.06 0.02 -0.04 1.21 1.13 2kquA12 ILE 156 HG23 0.07 0.00 -0.06 -0.04 0.93 0.90 2kquA12 ILE 156 HD13 0.02 -0.00 0.12 -0.04 0.88 0.98 2kquA12 LYS 157 H 0.04 0.12 -0.18 -0.55 8.42 7.84 2kquA12 LYS 157 HA 0.02 0.09 0.29 -0.75 4.32 3.96 2kquA12 LYS 157 HB2 0.00 0.13 0.08 -0.04 1.87 2.04 2kquA12 LYS 157 HB3 0.02 -0.06 0.09 -0.04 1.79 1.80 2kquA12 LYS 157 HG2 -0.00 0.21 -0.06 -0.04 1.46 1.57 2kquA12 LYS 157 HG3 -0.02 0.02 -0.32 -0.04 1.46 1.10 2kquA12 LYS 157 HD2 0.01 -0.08 0.04 -0.04 1.69 1.62 2kquA12 LYS 157 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 2kquA12 LYS 157 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2kquA12 LYS 157 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 2kquA12 SER 158 H 0.01 0.10 -0.89 -0.55 8.46 7.14 2kquA12 SER 158 HA -0.08 0.09 0.44 -0.75 4.49 4.19 2kquA12 SER 158 HB2 -0.02 0.07 0.11 -0.04 3.95 4.06 2kquA12 SER 158 HB3 -0.02 0.13 0.08 -0.04 3.93 4.08 2kquA12 TRP 159 H 0.13 0.38 0.03 -0.55 7.97 7.96 2kquA12 TRP 159 HA -0.38 0.07 0.44 -0.75 4.62 3.99 2kquA12 TRP 159 HB2 -0.14 0.04 0.16 -0.04 3.23 3.24 2kquA12 TRP 159 HB3 -0.12 -0.02 0.24 -0.04 3.23 3.28 2kquA12 TRP 159 HD1 0.06 0.04 0.06 -0.04 7.22 7.34 2kquA12 TRP 159 HE1 -0.17 0.25 0.14 -0.04 10.20 10.38 2kquA12 TRP 159 HE3 -0.05 -0.00 -0.12 -0.04 7.59 7.38 2kquA12 TRP 159 HZ2 0.12 0.00 -0.19 -0.04 7.44 7.32 2kquA12 TRP 159 HZ3 0.20 -0.01 -0.09 -0.04 7.13 7.19 2kquA12 TRP 159 HH2 0.25 -0.04 -0.11 -0.04 7.19 7.24 2kquA12 VAL 160 H 0.20 0.72 0.00 -0.55 8.24 8.61 2kquA12 VAL 160 HA -0.47 -0.00 0.35 -0.75 4.13 3.26 2kquA12 VAL 160 HB 0.13 -0.03 -0.01 -0.04 2.12 2.17 2kquA12 VAL 160 HG13 -0.13 0.01 -0.32 -0.04 0.97 0.49 2kquA12 VAL 160 HG23 -0.67 0.02 -0.06 -0.04 0.95 0.20 2kquA12 ALA 161 H -0.17 0.55 -0.34 -0.55 8.40 7.90 2kquA12 ALA 161 HA -0.21 -0.00 0.36 -0.75 4.34 3.73 2kquA12 ALA 161 HB3 -0.12 -0.01 0.15 -0.04 1.41 1.39 2kquA12 GLN 162 H -0.37 0.44 -0.56 -0.55 8.47 7.43 2kquA12 GLN 162 HA -0.31 -0.01 0.45 -0.75 4.36 3.73 2kquA12 GLN 162 HB2 -0.65 0.20 0.33 -0.04 2.15 1.99 2kquA12 GLN 162 HB3 -0.64 -0.11 0.02 -0.04 2.02 1.25 2kquA12 GLN 162 HG2 -0.45 0.06 0.04 -0.04 2.40 2.01 2kquA12 GLN 162 HG3 -1.14 -0.04 0.03 -0.04 2.39 1.20 2kquA12 GLN 162 HE21 -0.17 0.02 0.00 -0.04 6.97 6.78 2kquA12 GLN 162 HE22 -0.09 -0.02 0.01 -0.04 7.69 7.55 2kquA12 LEU 163 H -0.63 0.47 -0.10 -0.55 8.37 7.56 2kquA12 LEU 163 HA -0.88 -0.02 0.46 -0.75 4.35 3.15 2kquA12 LEU 163 HB2 -0.35 0.06 0.08 -0.04 1.64 1.39 2kquA12 LEU 163 HB3 -0.34 -0.08 0.03 -0.04 1.64 1.21 2kquA12 LEU 163 HG -1.00 0.15 0.18 -0.04 1.64 0.93 2kquA12 LEU 163 HD13 -1.15 -0.04 -0.07 -0.04 0.93 -0.37 2kquA12 LEU 163 HD23 -1.23 -0.02 -0.05 -0.04 0.89 -0.45 2kquA12 LYS 164 H -0.35 0.65 0.01 -0.55 8.42 8.17 2kquA12 LYS 164 HA 0.10 0.02 0.30 -0.75 4.32 3.99 2kquA12 LYS 164 HB2 -0.17 0.05 0.08 -0.04 1.87 1.78 2kquA12 LYS 164 HB3 -0.05 -0.01 -0.00 -0.04 1.79 1.69 2kquA12 LYS 164 HG2 -0.47 0.06 0.03 -0.04 1.46 1.03 2kquA12 LYS 164 HG3 -0.17 0.07 0.01 -0.04 1.46 1.33 2kquA12 LYS 164 HD2 0.25 -0.05 -0.10 -0.04 1.69 1.75 2kquA12 LYS 164 HD3 0.42 -0.04 -0.02 -0.04 1.68 2.00 2kquA12 LYS 164 HE2 0.11 -0.05 -0.02 -0.04 2.99 2.99 2kquA12 LYS 164 HE3 0.05 0.03 -0.00 -0.04 2.99 3.03 2kquA12 SER 165 H -0.22 0.55 -0.41 -0.55 8.46 7.82 2kquA12 SER 165 HA -0.08 -0.04 0.37 -0.75 4.49 3.99 2kquA12 SER 165 HB2 -0.20 0.10 0.27 -0.04 3.95 4.07 2kquA12 SER 165 HB3 -0.11 -0.09 0.02 -0.04 3.93 3.71 2kquA12 GLU 166 H -0.28 0.58 0.01 -0.55 8.60 8.36 2kquA12 GLU 166 HA -0.09 -0.01 0.33 -0.75 4.29 3.76 2kquA12 GLU 166 HB2 -0.54 0.02 0.14 -0.04 2.09 1.66 2kquA12 GLU 166 HB3 -0.16 -0.02 0.00 -0.04 1.99 1.77 2kquA12 GLU 166 HG2 -0.19 -0.04 0.14 -0.04 2.34 2.21 2kquA12 GLU 166 HG3 -0.30 0.01 0.09 -0.04 2.34 2.10 2kquA12 PHE 167 H -0.40 0.65 -0.10 -0.55 8.34 7.93 2kquA12 PHE 167 HA 0.00 -0.02 0.28 -0.75 4.62 4.13 2kquA12 PHE 167 HB2 -0.03 0.05 0.00 -0.04 3.15 3.14 2kquA12 PHE 167 HB3 0.02 -0.06 0.01 -0.04 3.06 2.99 2kquA12 PHE 167 HD2 0.01 -0.00 -0.24 -0.04 7.28 7.00 2kquA12 PHE 167 HE2 0.02 -0.03 -0.17 -0.04 7.38 7.16 2kquA12 PHE 167 HZ 0.02 -0.12 -0.34 -0.04 7.32 6.84 2kquA12 GLY 168 H 0.03 0.18 -1.04 -0.55 8.43 7.05 2kquA12 GLY 168 HA2 0.05 0.02 0.70 -0.51 4.01 4.27 2kquA12 GLY 168 HA3 0.02 -0.08 0.37 -0.51 4.01 3.81 2kquA12 LEU 169 H -0.01 0.20 0.15 -0.55 8.37 8.17 2kquA12 LEU 169 HA 0.01 0.20 0.68 -0.75 4.35 4.49 2kquA12 LEU 169 HB2 0.01 -0.04 0.06 -0.04 1.64 1.63 2kquA12 LEU 169 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.58 2kquA12 LEU 169 HG -0.01 0.02 0.10 -0.04 1.64 1.70 2kquA12 LEU 169 HD13 -0.02 0.03 -0.00 -0.04 0.93 0.90 2kquA12 LEU 169 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83