============================================================================= 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 30 1.000 -1.046 -2.090 6.050 -99.200 -91.000 PHE 92 1.000 -5.666 -1.369 -6.932 -99.200 -91.000 PHE 93 1.000 -6.671 2.191 -14.878 -99.200 -91.000 PHE 100 1.000 -1.832 11.160 -10.033 -99.200 -91.000 PHE 105 1.000 1.878 14.787 -6.959 -99.200 -91.000 TRP 107 1.040 2.968 13.110 1.114 -99.200 -91.000 TRP6 107 1.020 3.957 11.066 0.482 -99.200 -91.000 PHE 114 1.000 0.260 1.423 0.724 -99.200 -91.000 TYR 115 0.840 -9.437 1.713 5.814 -99.200 -91.000 PHE 116 1.000 -11.431 0.623 -2.139 -99.200 -91.000 TRP 139 1.040 -4.126 -5.544 -11.208 -99.200 -91.000 TRP6 139 1.020 -6.026 -6.663 -10.373 -99.200 -91.000 PHE 143 1.000 -1.779 4.953 -9.584 -99.200 -91.000 TRP 151 1.040 5.060 13.153 -4.913 -99.200 -91.000 TRP6 151 1.020 3.335 12.446 -3.471 -99.200 -91.000 TRP 158 1.040 9.591 4.773 0.311 -99.200 -91.000 TRP6 158 1.020 7.487 4.514 -0.724 -99.200 -91.000 TYR 164 0.840 0.695 14.531 4.855 -99.200 -91.000 PHE 165 1.000 2.726 9.810 12.665 -99.200 -91.000 TRP 170 1.040 -5.766 13.012 16.612 -99.200 -91.000 TRP6 170 1.020 -5.567 14.514 18.422 -99.200 -91.000 PHE 176 1.000 -7.122 15.892 2.737 -99.200 -91.000 TRP 188 1.040 -15.867 2.616 -8.223 -99.200 -91.000 TRP6 188 1.020 -16.762 1.272 -9.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7wA12 MET 1 HA 0.00 0.03 0.17 -0.75 4.52 3.97 2k7wA12 MET 1 HB2 0.00 0.03 0.04 -0.04 2.15 2.18 2k7wA12 MET 1 HB3 0.00 -0.03 0.01 -0.04 2.03 1.96 2k7wA12 MET 1 HG2 0.00 -0.00 -0.21 -0.04 2.63 2.38 2k7wA12 MET 1 HG3 0.00 0.03 -0.02 -0.04 2.56 2.52 2k7wA12 MET 1 HE3 0.00 0.01 -0.04 -0.04 2.10 2.02 2k7wA12 ASP 2 H 0.00 0.24 0.08 -0.55 8.40 8.18 2k7wA12 ASP 2 HA 0.00 0.08 0.36 -0.75 4.63 4.32 2k7wA12 ASP 2 HB2 0.00 0.03 0.04 -0.04 2.71 2.74 2k7wA12 ASP 2 HB3 0.00 0.01 0.10 -0.04 2.70 2.78 2k7wA12 GLY 3 H 0.00 0.14 -0.21 -0.55 8.43 7.82 2k7wA12 GLY 3 HA2 0.00 0.09 0.39 -0.51 4.01 3.98 2k7wA12 GLY 3 HA3 0.00 0.02 0.25 -0.51 4.01 3.77 2k7wA12 SER 4 H 0.00 0.13 -0.48 -0.55 8.46 7.57 2k7wA12 SER 4 HA 0.00 0.14 0.65 -0.75 4.49 4.53 2k7wA12 SER 4 HB2 0.00 0.06 0.02 -0.04 3.95 3.99 2k7wA12 SER 4 HB3 0.00 -0.03 0.12 -0.04 3.93 3.99 2k7wA12 GLY 5 H 0.00 0.17 -0.72 -0.55 8.43 7.34 2k7wA12 GLY 5 HA2 0.00 0.05 0.49 -0.51 4.01 4.04 2k7wA12 GLY 5 HA3 0.00 0.01 0.25 -0.51 4.01 3.77 2k7wA12 GLU 6 H 0.00 0.08 0.08 -0.55 8.60 8.22 2k7wA12 GLU 6 HA 0.00 0.08 0.45 -0.75 4.29 4.07 2k7wA12 GLU 6 HB2 0.00 -0.02 0.19 -0.04 2.09 2.21 2k7wA12 GLU 6 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 2k7wA12 GLU 6 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 2k7wA12 GLU 6 HG3 0.00 -0.03 0.07 -0.04 2.34 2.35 2k7wA12 GLN 7 H 0.00 0.28 0.18 -0.55 8.47 8.38 2k7wA12 GLN 7 HE21 0.00 0.20 -0.05 -0.04 6.97 7.09 2k7wA12 GLN 7 HE22 0.00 -0.15 -0.05 -0.04 7.69 7.45 2k7wA12 GLN 7 HA 0.00 0.21 0.81 -0.75 4.36 4.63 2k7wA12 GLN 7 HB2 0.00 0.07 0.03 -0.04 2.15 2.22 2k7wA12 GLN 7 HB3 0.00 -0.07 -0.27 -0.04 2.02 1.65 2k7wA12 GLN 7 HG2 0.00 -0.04 -0.17 -0.04 2.40 2.15 2k7wA12 GLN 7 HG3 0.00 0.03 -0.56 -0.04 2.39 1.82 2k7wA12 PRO 8 HA 0.00 0.09 0.53 -0.51 4.44 4.55 2k7wA12 PRO 8 HB2 0.00 0.02 0.21 -0.04 2.28 2.47 2k7wA12 PRO 8 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2k7wA12 PRO 8 HG2 0.00 0.13 0.15 -0.04 2.03 2.27 2k7wA12 PRO 8 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 2k7wA12 PRO 8 HD2 0.00 0.11 0.05 -0.04 3.68 3.81 2k7wA12 PRO 8 HD3 0.00 0.18 0.01 -0.04 3.65 3.81 2k7wA12 ARG 9 H 0.00 0.50 0.09 -0.55 8.46 8.50 2k7wA12 ARG 9 HA 0.00 0.02 0.38 -0.75 4.34 3.99 2k7wA12 ARG 9 HB2 0.00 -0.04 -0.05 -0.04 1.90 1.76 2k7wA12 ARG 9 HB3 0.00 0.24 0.16 -0.04 1.80 2.17 2k7wA12 ARG 9 HG2 0.00 0.01 -0.14 -0.04 1.67 1.50 2k7wA12 ARG 9 HG3 0.00 -0.03 0.01 -0.04 1.67 1.61 2k7wA12 ARG 9 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 2k7wA12 ARG 9 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2k7wA12 GLY 10 H 0.00 0.77 -0.14 -0.55 8.43 8.52 2k7wA12 GLY 10 HA2 0.01 0.10 0.75 -0.51 4.01 4.36 2k7wA12 GLY 10 HA3 0.01 0.01 0.24 -0.51 4.01 3.75 2k7wA12 GLY 11 H 0.01 0.10 0.09 -0.55 8.43 8.09 2k7wA12 GLY 11 HA2 0.00 0.19 0.75 -0.51 4.01 4.44 2k7wA12 GLY 11 HA3 0.01 0.02 0.25 -0.51 4.01 3.78 2k7wA12 GLY 12 H 0.00 0.15 0.10 -0.55 8.43 8.14 2k7wA12 GLY 12 HA2 0.01 0.21 0.83 -0.51 4.01 4.54 2k7wA12 GLY 12 HA3 0.00 0.01 0.35 -0.51 4.01 3.86 2k7wA12 PRO 13 HA 0.01 0.16 0.63 -0.51 4.44 4.72 2k7wA12 PRO 13 HB2 0.01 -0.13 0.15 -0.04 2.28 2.27 2k7wA12 PRO 13 HB3 0.01 0.04 0.01 -0.04 2.02 2.04 2k7wA12 PRO 13 HG2 0.01 0.06 -0.10 -0.04 2.03 1.96 2k7wA12 PRO 13 HG3 0.01 0.05 -0.02 -0.04 2.03 2.03 2k7wA12 PRO 13 HD2 0.01 0.06 0.07 -0.04 3.68 3.77 2k7wA12 PRO 13 HD3 0.01 0.53 0.12 -0.04 3.65 4.26 2k7wA12 THR 14 H 0.01 0.12 0.12 -0.55 8.28 7.98 2k7wA12 THR 14 HA 0.01 0.06 0.47 -0.75 4.39 4.17 2k7wA12 THR 14 HB 0.01 0.10 0.15 -0.04 4.32 4.54 2k7wA12 THR 14 HG23 0.01 0.02 0.11 -0.04 1.22 1.33 2k7wA12 SER 15 H 0.00 0.20 0.27 -0.55 8.46 8.39 2k7wA12 SER 15 HA 0.01 0.18 0.84 -0.75 4.49 4.76 2k7wA12 SER 15 HB2 -0.02 0.03 0.04 -0.04 3.95 3.97 2k7wA12 SER 15 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.98 2k7wA12 SER 16 H 0.01 0.03 0.02 -0.55 8.46 7.96 2k7wA12 SER 16 HA -0.01 0.22 0.54 -0.75 4.49 4.48 2k7wA12 SER 16 HB2 0.01 0.07 0.06 -0.04 3.95 4.05 2k7wA12 SER 16 HB3 0.00 0.13 0.10 -0.04 3.93 4.12 2k7wA12 GLU 17 H 0.02 0.15 0.04 -0.55 8.60 8.26 2k7wA12 GLU 17 HA 0.04 0.12 0.40 -0.75 4.29 4.10 2k7wA12 GLU 17 HB2 0.02 0.05 0.09 -0.04 2.09 2.22 2k7wA12 GLU 17 HB3 0.03 0.03 0.02 -0.04 1.99 2.02 2k7wA12 GLU 17 HG2 0.03 0.07 -0.01 -0.04 2.34 2.38 2k7wA12 GLU 17 HG3 0.04 -0.03 -0.06 -0.04 2.34 2.25 2k7wA12 GLN 18 H 0.03 0.03 -0.67 -0.55 8.47 7.32 2k7wA12 GLN 18 HE21 0.16 -0.08 -0.39 -0.04 6.97 6.62 2k7wA12 GLN 18 HE22 0.15 -0.03 -0.10 -0.04 7.69 7.67 2k7wA12 GLN 18 HA 0.06 0.07 0.30 -0.75 4.36 4.03 2k7wA12 GLN 18 HB2 0.04 0.24 0.05 -0.04 2.15 2.44 2k7wA12 GLN 18 HB3 0.04 0.04 -0.04 -0.04 2.02 2.02 2k7wA12 GLN 18 HG2 0.07 -0.08 0.00 -0.04 2.40 2.35 2k7wA12 GLN 18 HG3 0.04 0.07 0.01 -0.04 2.39 2.47 2k7wA12 ILE 19 H 0.06 0.38 -0.39 -0.55 8.25 7.75 2k7wA12 ILE 19 HA 0.28 0.02 0.39 -0.75 4.18 4.11 2k7wA12 ILE 19 HB 0.02 0.15 0.12 -0.04 1.89 2.14 2k7wA12 ILE 19 HG12 -0.13 -0.12 0.01 -0.04 1.49 1.21 2k7wA12 ILE 19 HG13 -0.02 0.19 0.13 -0.04 1.21 1.47 2k7wA12 ILE 19 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.71 2k7wA12 ILE 19 HD13 -0.16 -0.01 0.01 -0.04 0.88 0.67 2k7wA12 MET 20 H 0.09 0.26 -0.26 -0.55 8.47 8.01 2k7wA12 MET 20 HA 0.14 0.03 0.38 -0.75 4.52 4.32 2k7wA12 MET 20 HB2 0.07 0.02 0.10 -0.04 2.15 2.30 2k7wA12 MET 20 HB3 0.07 0.14 0.16 -0.04 2.03 2.35 2k7wA12 MET 20 HG2 0.05 0.02 -0.04 -0.04 2.63 2.62 2k7wA12 MET 20 HG3 0.07 -0.04 -0.11 -0.04 2.56 2.44 2k7wA12 MET 20 HE3 0.11 -0.01 0.05 -0.04 2.10 2.20 2k7wA12 LYS 21 H 0.09 0.58 -0.19 -0.55 8.42 8.34 2k7wA12 LYS 21 HA 0.06 0.04 0.40 -0.75 4.32 4.07 2k7wA12 LYS 21 HB2 0.07 0.14 0.10 -0.04 1.87 2.13 2k7wA12 LYS 21 HB3 0.04 -0.04 0.03 -0.04 1.79 1.79 2k7wA12 LYS 21 HG2 0.05 0.24 0.00 -0.04 1.46 1.71 2k7wA12 LYS 21 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.40 2k7wA12 LYS 21 HD2 0.03 -0.00 0.00 -0.04 1.69 1.68 2k7wA12 LYS 21 HD3 0.04 -0.05 -0.09 -0.04 1.68 1.55 2k7wA12 LYS 21 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 2k7wA12 LYS 21 HE3 0.02 0.01 -0.03 -0.04 2.99 2.96 2k7wA12 THR 22 H 0.15 0.39 -0.37 -0.55 8.28 7.91 2k7wA12 THR 22 HA 0.03 0.01 0.43 -0.75 4.39 4.10 2k7wA12 THR 22 HB 0.35 0.11 0.10 -0.04 4.32 4.84 2k7wA12 THR 22 HG23 -0.18 -0.04 0.00 -0.04 1.22 0.97 2k7wA12 GLY 23 H 0.20 0.51 -0.15 -0.55 8.43 8.44 2k7wA12 GLY 23 HA2 0.04 -0.01 0.39 -0.51 4.01 3.92 2k7wA12 GLY 23 HA3 0.19 0.10 0.31 -0.51 4.01 4.09 2k7wA12 ALA 24 H 0.08 0.42 -0.27 -0.55 8.40 8.09 2k7wA12 ALA 24 HA 0.05 0.04 0.40 -0.75 4.34 4.07 2k7wA12 ALA 24 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 2k7wA12 LEU 25 H 0.02 0.36 -0.33 -0.55 8.37 7.87 2k7wA12 LEU 25 HA 0.01 0.09 0.60 -0.75 4.35 4.30 2k7wA12 LEU 25 HB2 0.00 0.07 0.10 -0.04 1.64 1.78 2k7wA12 LEU 25 HB3 -0.02 0.07 0.14 -0.04 1.64 1.78 2k7wA12 LEU 25 HG -0.02 -0.04 -0.09 -0.04 1.64 1.44 2k7wA12 LEU 25 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 2k7wA12 LEU 25 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.82 2k7wA12 LEU 26 H -0.03 0.61 -0.00 -0.55 8.37 8.40 2k7wA12 LEU 26 HA -0.04 0.00 0.41 -0.75 4.35 3.96 2k7wA12 LEU 26 HB2 -0.06 0.09 0.18 -0.04 1.64 1.81 2k7wA12 LEU 26 HB3 -0.11 -0.02 -0.02 -0.04 1.64 1.46 2k7wA12 LEU 26 HG -0.28 0.19 0.04 -0.04 1.64 1.56 2k7wA12 LEU 26 HD13 -0.82 -0.02 -0.09 -0.04 0.93 -0.05 2k7wA12 LEU 26 HD23 -0.27 -0.03 0.01 -0.04 0.89 0.57 2k7wA12 LEU 27 H 0.07 0.55 -0.17 -0.55 8.37 8.27 2k7wA12 LEU 27 HA 0.17 0.03 0.38 -0.75 4.35 4.18 2k7wA12 LEU 27 HB2 0.07 0.15 0.12 -0.04 1.64 1.94 2k7wA12 LEU 27 HB3 0.06 0.00 -0.05 -0.04 1.64 1.61 2k7wA12 LEU 27 HG 0.04 -0.00 0.01 -0.04 1.64 1.64 2k7wA12 LEU 27 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.93 2k7wA12 LEU 27 HD23 0.13 0.01 -0.03 -0.04 0.89 0.96 2k7wA12 GLN 28 H 0.05 0.28 -0.37 -0.55 8.47 7.89 2k7wA12 GLN 28 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 2k7wA12 GLN 28 HE22 -0.00 -0.00 -0.05 -0.04 7.69 7.59 2k7wA12 GLN 28 HA 0.04 0.03 0.40 -0.75 4.36 4.07 2k7wA12 GLN 28 HB2 0.02 0.08 0.16 -0.04 2.15 2.37 2k7wA12 GLN 28 HB3 0.02 0.09 0.21 -0.04 2.02 2.29 2k7wA12 GLN 28 HG2 0.01 -0.03 -0.21 -0.04 2.40 2.13 2k7wA12 GLN 28 HG3 0.01 -0.01 0.03 -0.04 2.39 2.37 2k7wA12 GLY 29 H 0.04 0.64 -0.08 -0.55 8.43 8.49 2k7wA12 GLY 29 HA2 0.01 0.01 0.36 -0.51 4.01 3.89 2k7wA12 GLY 29 HA3 0.03 0.05 0.29 -0.51 4.01 3.87 2k7wA12 PHE 30 H 0.20 0.57 -0.15 -0.55 8.34 8.41 2k7wA12 PHE 30 HA 0.01 0.03 0.39 -0.75 4.62 4.29 2k7wA12 PHE 30 HB2 0.06 0.12 0.13 -0.04 3.15 3.41 2k7wA12 PHE 30 HB3 0.09 0.04 0.06 -0.04 3.06 3.21 2k7wA12 PHE 30 HD2 0.04 -0.01 -0.08 -0.04 7.28 7.19 2k7wA12 PHE 30 HE2 0.06 -0.03 -0.19 -0.04 7.38 7.17 2k7wA12 PHE 30 HZ 0.13 0.04 -0.13 -0.04 7.32 7.32 2k7wA12 ILE 31 H 0.17 0.55 -0.17 -0.55 8.25 8.25 2k7wA12 ILE 31 HA 0.08 0.04 0.44 -0.75 4.18 3.99 2k7wA12 ILE 31 HB 0.05 0.09 0.17 -0.04 1.89 2.16 2k7wA12 ILE 31 HG12 0.10 -0.05 0.01 -0.04 1.49 1.51 2k7wA12 ILE 31 HG13 0.16 0.10 0.09 -0.04 1.21 1.52 2k7wA12 ILE 31 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 2k7wA12 ILE 31 HD13 0.03 -0.03 -0.06 -0.04 0.88 0.79 2k7wA12 GLN 32 H 0.02 0.72 -0.04 -0.55 8.47 8.63 2k7wA12 GLN 32 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2k7wA12 GLN 32 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2k7wA12 GLN 32 HA -0.01 0.00 0.36 -0.75 4.36 3.96 2k7wA12 GLN 32 HB2 -0.00 0.11 0.16 -0.04 2.15 2.38 2k7wA12 GLN 32 HB3 -0.02 -0.03 -0.03 -0.04 2.02 1.90 2k7wA12 GLN 32 HG2 0.00 0.02 0.06 -0.04 2.40 2.44 2k7wA12 GLN 32 HG3 -0.00 -0.05 -0.01 -0.04 2.39 2.28 2k7wA12 ASP 33 H -0.05 0.61 -0.19 -0.55 8.40 8.22 2k7wA12 ASP 33 HA -0.06 0.02 0.41 -0.75 4.63 4.24 2k7wA12 ASP 33 HB2 -0.09 -0.02 0.09 -0.04 2.71 2.65 2k7wA12 ASP 33 HB3 -0.20 0.10 0.14 -0.04 2.70 2.70 2k7wA12 ARG 34 H -0.13 0.44 -0.20 -0.55 8.46 8.01 2k7wA12 ARG 34 HA -0.09 0.07 0.48 -0.75 4.34 4.05 2k7wA12 ARG 34 HB2 -0.12 0.19 0.19 -0.04 1.90 2.12 2k7wA12 ARG 34 HB3 -0.04 -0.01 -0.03 -0.04 1.80 1.68 2k7wA12 ARG 34 HG2 -0.08 -0.03 -0.01 -0.04 1.67 1.51 2k7wA12 ARG 34 HG3 -0.07 -0.00 0.03 -0.04 1.67 1.59 2k7wA12 ARG 34 HD2 -0.22 -0.05 -0.15 -0.04 3.22 2.75 2k7wA12 ARG 34 HD3 -0.48 -0.01 -0.01 -0.04 3.22 2.68 2k7wA12 ALA 35 H -0.04 0.58 -0.17 -0.55 8.40 8.23 2k7wA12 ALA 35 HA -0.02 0.05 0.48 -0.75 4.34 4.09 2k7wA12 ALA 35 HB3 -0.02 0.00 0.09 -0.04 1.41 1.45 2k7wA12 GLY 36 H -0.04 0.35 -0.55 -0.55 8.43 7.65 2k7wA12 GLY 36 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.82 2k7wA12 GLY 36 HA3 -0.03 0.07 0.29 -0.51 4.01 3.82 2k7wA12 ARG 37 H -0.03 0.31 -0.85 -0.55 8.46 7.34 2k7wA12 ARG 37 HA -0.02 0.12 0.69 -0.75 4.34 4.37 2k7wA12 ARG 37 HB2 -0.03 -0.00 0.05 -0.04 1.90 1.87 2k7wA12 ARG 37 HB3 -0.02 0.07 0.04 -0.04 1.80 1.85 2k7wA12 ARG 37 HG2 -0.01 -0.01 0.13 -0.04 1.67 1.73 2k7wA12 ARG 37 HG3 -0.02 -0.02 0.08 -0.04 1.67 1.67 2k7wA12 ARG 37 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.14 2k7wA12 ARG 37 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.16 2k7wA12 MET 38 H -0.02 0.34 -0.38 -0.55 8.47 7.86 2k7wA12 MET 38 HA -0.01 0.15 0.86 -0.75 4.52 4.77 2k7wA12 MET 38 HB2 -0.01 0.11 0.29 -0.04 2.15 2.50 2k7wA12 MET 38 HB3 -0.01 -0.03 0.06 -0.04 2.03 2.01 2k7wA12 MET 38 HG2 -0.02 0.02 -0.05 -0.04 2.63 2.55 2k7wA12 MET 38 HG3 -0.01 -0.05 0.03 -0.04 2.56 2.48 2k7wA12 MET 38 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.00 2k7wA12 GLY 39 H -0.01 0.31 0.18 -0.55 8.43 8.36 2k7wA12 GLY 39 HA2 -0.01 0.04 0.34 -0.51 4.01 3.87 2k7wA12 GLY 39 HA3 -0.01 0.10 0.40 -0.51 4.01 3.99 2k7wA12 GLY 40 H -0.01 0.18 0.16 -0.55 8.43 8.22 2k7wA12 GLY 40 HA2 -0.01 0.19 0.91 -0.51 4.01 4.58 2k7wA12 GLY 40 HA3 -0.01 0.03 0.28 -0.51 4.01 3.80 2k7wA12 GLU 41 H -0.01 0.17 0.05 -0.55 8.60 8.26 2k7wA12 GLU 41 HA -0.01 0.13 0.50 -0.75 4.29 4.16 2k7wA12 GLU 41 HB2 -0.01 0.03 0.15 -0.04 2.09 2.22 2k7wA12 GLU 41 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 2k7wA12 GLU 41 HG2 -0.01 -0.01 0.11 -0.04 2.34 2.39 2k7wA12 GLU 41 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.34 2k7wA12 ALA 42 H -0.01 0.57 0.00 -0.55 8.40 8.42 2k7wA12 ALA 42 HA -0.01 0.07 0.28 -0.75 4.34 3.93 2k7wA12 ALA 42 HB3 -0.01 0.03 0.01 -0.04 1.41 1.41 2k7wA12 PRO 43 HA -0.01 -0.03 0.35 -0.51 4.44 4.24 2k7wA12 PRO 43 HB2 -0.01 0.09 0.08 -0.04 2.28 2.39 2k7wA12 PRO 43 HB3 -0.01 0.00 -0.04 -0.04 2.02 1.93 2k7wA12 PRO 43 HG2 -0.01 0.08 0.02 -0.04 2.03 2.08 2k7wA12 PRO 43 HG3 -0.01 -0.05 -0.08 -0.04 2.03 1.85 2k7wA12 PRO 43 HD2 -0.01 0.15 0.07 -0.04 3.68 3.85 2k7wA12 PRO 43 HD3 -0.01 0.06 -0.07 -0.04 3.65 3.60 2k7wA12 GLU 44 H -0.01 0.16 0.27 -0.55 8.60 8.48 2k7wA12 GLU 44 HA -0.01 0.17 0.67 -0.75 4.29 4.37 2k7wA12 GLU 44 HB2 -0.01 0.09 0.07 -0.04 2.09 2.21 2k7wA12 GLU 44 HB3 -0.01 -0.15 0.21 -0.04 1.99 2.01 2k7wA12 GLU 44 HG2 -0.00 0.01 -0.18 -0.04 2.34 2.13 2k7wA12 GLU 44 HG3 -0.00 0.02 0.01 -0.04 2.34 2.32 2k7wA12 LEU 45 H -0.01 -0.01 0.14 -0.55 8.37 7.95 2k7wA12 LEU 45 HA -0.01 0.21 0.77 -0.75 4.35 4.57 2k7wA12 LEU 45 HB2 -0.01 -0.11 0.19 -0.04 1.64 1.68 2k7wA12 LEU 45 HB3 -0.01 0.15 0.02 -0.04 1.64 1.76 2k7wA12 LEU 45 HG -0.00 -0.03 -0.03 -0.04 1.64 1.53 2k7wA12 LEU 45 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 2k7wA12 LEU 45 HD23 -0.00 0.03 0.03 -0.04 0.89 0.90 2k7wA12 ALA 46 H -0.01 -0.05 0.08 -0.55 8.40 7.87 2k7wA12 ALA 46 HA -0.01 -0.02 0.31 -0.75 4.34 3.87 2k7wA12 ALA 46 HB3 -0.01 0.07 -0.09 -0.04 1.41 1.34 2k7wA12 LEU 47 H -0.01 0.19 0.12 -0.55 8.37 8.12 2k7wA12 LEU 47 HA -0.01 0.21 0.84 -0.75 4.35 4.65 2k7wA12 LEU 47 HB2 -0.01 0.00 -0.16 -0.04 1.64 1.43 2k7wA12 LEU 47 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.62 2k7wA12 LEU 47 HG -0.01 -0.02 -0.17 -0.04 1.64 1.40 2k7wA12 LEU 47 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.89 2k7wA12 LEU 47 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 2k7wA12 ASP 48 H -0.01 0.25 0.01 -0.55 8.40 8.11 2k7wA12 ASP 48 HA -0.01 0.14 0.67 -0.75 4.63 4.68 2k7wA12 ASP 48 HB2 -0.01 0.11 -0.11 -0.04 2.71 2.66 2k7wA12 ASP 48 HB3 -0.01 0.04 0.02 -0.04 2.70 2.71 2k7wA12 PRO 49 HA -0.00 0.17 0.60 -0.51 4.44 4.69 2k7wA12 PRO 49 HB2 -0.00 0.04 -0.00 -0.04 2.28 2.27 2k7wA12 PRO 49 HB3 -0.00 0.02 0.04 -0.04 2.02 2.03 2k7wA12 PRO 49 HG2 -0.01 0.01 -0.14 -0.04 2.03 1.85 2k7wA12 PRO 49 HG3 -0.00 0.04 -0.02 -0.04 2.03 2.00 2k7wA12 PRO 49 HD2 -0.01 0.10 0.15 -0.04 3.68 3.88 2k7wA12 PRO 49 HD3 -0.01 0.15 -0.00 -0.04 3.65 3.75 2k7wA12 VAL 50 H -0.01 0.00 -0.36 -0.55 8.24 7.33 2k7wA12 VAL 50 HA -0.01 0.04 0.28 -0.75 4.13 3.69 2k7wA12 VAL 50 HB -0.01 0.14 0.12 -0.04 2.12 2.33 2k7wA12 VAL 50 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.77 2k7wA12 VAL 50 HG23 -0.01 0.01 -0.22 -0.04 0.95 0.69 2k7wA12 PRO 51 HA -0.01 -0.04 0.42 -0.51 4.44 4.30 2k7wA12 PRO 51 HB2 -0.02 0.06 0.13 -0.04 2.28 2.41 2k7wA12 PRO 51 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.00 2k7wA12 PRO 51 HG2 -0.02 0.07 0.06 -0.04 2.03 2.11 2k7wA12 PRO 51 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 2k7wA12 PRO 51 HD2 -0.01 0.15 0.13 -0.04 3.68 3.91 2k7wA12 PRO 51 HD3 -0.01 0.02 0.13 -0.04 3.65 3.75 2k7wA12 GLN 52 H -0.01 0.15 0.28 -0.55 8.47 8.34 2k7wA12 GLN 52 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 2k7wA12 GLN 52 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.62 2k7wA12 GLN 52 HA -0.01 0.20 0.64 -0.75 4.36 4.44 2k7wA12 GLN 52 HB2 -0.01 0.03 0.16 -0.04 2.15 2.29 2k7wA12 GLN 52 HB3 -0.01 -0.06 0.04 -0.04 2.02 1.95 2k7wA12 GLN 52 HG2 -0.01 0.11 -0.04 -0.04 2.40 2.42 2k7wA12 GLN 52 HG3 -0.01 0.00 0.04 -0.04 2.39 2.39 2k7wA12 ASP 53 H -0.01 0.01 -0.08 -0.55 8.40 7.77 2k7wA12 ASP 53 HA -0.01 0.14 0.64 -0.75 4.63 4.64 2k7wA12 ASP 53 HB2 -0.01 0.11 0.10 -0.04 2.71 2.87 2k7wA12 ASP 53 HB3 -0.02 0.01 0.12 -0.04 2.70 2.78 2k7wA12 ALA 54 H -0.02 0.23 0.22 -0.55 8.40 8.29 2k7wA12 ALA 54 HA -0.03 0.20 0.61 -0.75 4.34 4.37 2k7wA12 ALA 54 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 2k7wA12 SER 55 H -0.02 0.05 -0.08 -0.55 8.46 7.86 2k7wA12 SER 55 HA -0.04 0.18 0.44 -0.75 4.49 4.31 2k7wA12 SER 55 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.91 2k7wA12 SER 55 HB3 -0.01 0.07 0.04 -0.04 3.93 3.98 2k7wA12 THR 56 H -0.06 0.10 -0.12 -0.55 8.28 7.65 2k7wA12 THR 56 HA -0.15 0.08 0.36 -0.75 4.39 3.92 2k7wA12 THR 56 HB -0.07 0.08 -0.08 -0.04 4.32 4.20 2k7wA12 THR 56 HG23 -0.10 0.01 0.01 -0.04 1.22 1.10 2k7wA12 LYS 57 H -0.05 0.15 -0.42 -0.55 8.42 7.54 2k7wA12 LYS 57 HA -0.05 0.07 0.34 -0.75 4.32 3.93 2k7wA12 LYS 57 HB2 -0.04 0.03 0.09 -0.04 1.87 1.91 2k7wA12 LYS 57 HB3 -0.04 0.04 -0.06 -0.04 1.79 1.68 2k7wA12 LYS 57 HG2 -0.03 -0.01 0.00 -0.04 1.46 1.38 2k7wA12 LYS 57 HG3 -0.03 -0.07 -0.01 -0.04 1.46 1.31 2k7wA12 LYS 57 HD2 -0.03 0.12 -0.10 -0.04 1.69 1.64 2k7wA12 LYS 57 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.54 2k7wA12 LYS 57 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.87 2k7wA12 LYS 57 HE3 -0.02 -0.09 0.01 -0.04 2.99 2.85 2k7wA12 LYS 58 H -0.07 0.41 -0.30 -0.55 8.42 7.91 2k7wA12 LYS 58 HA -0.09 0.05 0.41 -0.75 4.32 3.93 2k7wA12 LYS 58 HB2 -0.06 0.07 0.16 -0.04 1.87 2.00 2k7wA12 LYS 58 HB3 -0.08 0.06 0.22 -0.04 1.79 1.95 2k7wA12 LYS 58 HG2 -0.07 -0.01 -0.01 -0.04 1.46 1.32 2k7wA12 LYS 58 HG3 -0.13 -0.03 -0.22 -0.04 1.46 1.04 2k7wA12 LYS 58 HD2 -0.10 -0.04 0.06 -0.04 1.69 1.58 2k7wA12 LYS 58 HD3 -0.06 0.01 0.02 -0.04 1.68 1.61 2k7wA12 LYS 58 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 2k7wA12 LYS 58 HE3 -0.14 -0.01 -0.01 -0.04 2.99 2.78 2k7wA12 LEU 59 H -0.12 0.55 -0.11 -0.55 8.37 8.15 2k7wA12 LEU 59 HA -0.18 0.03 0.37 -0.75 4.35 3.83 2k7wA12 LEU 59 HB2 -0.21 0.05 0.17 -0.04 1.64 1.60 2k7wA12 LEU 59 HB3 -0.27 -0.04 -0.02 -0.04 1.64 1.27 2k7wA12 LEU 59 HG -0.15 0.13 0.07 -0.04 1.64 1.64 2k7wA12 LEU 59 HD13 -0.40 -0.04 -0.07 -0.04 0.93 0.37 2k7wA12 LEU 59 HD23 -0.14 0.00 -0.01 -0.04 0.89 0.70 2k7wA12 SER 60 H -0.10 0.65 -0.10 -0.55 8.46 8.36 2k7wA12 SER 60 HA 0.04 -0.01 0.36 -0.75 4.49 4.12 2k7wA12 SER 60 HB2 -0.03 0.09 0.04 -0.04 3.95 4.01 2k7wA12 SER 60 HB3 0.06 -0.03 -0.01 -0.04 3.93 3.90 2k7wA12 GLU 61 H -0.07 0.46 -0.38 -0.55 8.60 8.06 2k7wA12 GLU 61 HA -0.06 0.02 0.39 -0.75 4.29 3.89 2k7wA12 GLU 61 HB2 -0.08 0.31 0.23 -0.04 2.09 2.51 2k7wA12 GLU 61 HB3 -0.10 0.00 0.11 -0.04 1.99 1.96 2k7wA12 GLU 61 HG2 -0.05 -0.01 0.03 -0.04 2.34 2.26 2k7wA12 GLU 61 HG3 -0.06 -0.02 -0.01 -0.04 2.34 2.22 2k7wA12 CYS 62 H -0.16 0.56 -0.01 -0.55 8.50 8.34 2k7wA12 CYS 62 HA -0.20 0.03 0.40 -0.75 4.58 4.05 2k7wA12 CYS 62 HB2 -0.60 -0.03 0.02 -0.04 2.97 2.32 2k7wA12 CYS 62 HB3 -0.67 0.01 0.10 -0.04 2.97 2.36 2k7wA12 LEU 63 H -0.07 0.54 -0.20 -0.55 8.37 8.09 2k7wA12 LEU 63 HA 0.04 -0.01 0.40 -0.75 4.35 4.03 2k7wA12 LEU 63 HB2 0.09 0.09 0.11 -0.04 1.64 1.89 2k7wA12 LEU 63 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.57 2k7wA12 LEU 63 HG -0.16 0.18 0.05 -0.04 1.64 1.66 2k7wA12 LEU 63 HD13 -0.50 -0.03 -0.11 -0.04 0.93 0.25 2k7wA12 LEU 63 HD23 -0.12 -0.02 -0.02 -0.04 0.89 0.68 2k7wA12 LYS 64 H 0.09 0.62 -0.20 -0.55 8.42 8.38 2k7wA12 LYS 64 HA 0.07 0.00 0.43 -0.75 4.32 4.07 2k7wA12 LYS 64 HB2 -0.18 -0.01 0.11 -0.04 1.87 1.75 2k7wA12 LYS 64 HB3 -0.04 0.14 0.23 -0.04 1.79 2.07 2k7wA12 LYS 64 HG2 -0.09 -0.07 -0.11 -0.04 1.46 1.15 2k7wA12 LYS 64 HG3 -0.18 -0.01 -0.04 -0.04 1.46 1.19 2k7wA12 LYS 64 HD2 -0.04 0.04 -0.11 -0.04 1.69 1.55 2k7wA12 LYS 64 HD3 -0.05 -0.02 -0.14 -0.04 1.68 1.43 2k7wA12 LYS 64 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 2k7wA12 LYS 64 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.85 2k7wA12 ARG 65 H 0.01 0.63 -0.02 -0.55 8.46 8.52 2k7wA12 ARG 65 HA 0.02 0.05 0.40 -0.75 4.34 4.05 2k7wA12 ARG 65 HB2 0.02 -0.04 0.05 -0.04 1.90 1.89 2k7wA12 ARG 65 HB3 -0.01 0.02 0.10 -0.04 1.80 1.86 2k7wA12 ARG 65 HG2 -0.03 0.14 0.21 -0.04 1.67 1.96 2k7wA12 ARG 65 HG3 0.04 -0.02 -0.05 -0.04 1.67 1.59 2k7wA12 ARG 65 HD2 -0.05 0.01 -0.12 -0.04 3.22 3.03 2k7wA12 ARG 65 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.06 2k7wA12 ILE 66 H 0.07 0.51 -0.24 -0.55 8.25 8.04 2k7wA12 ILE 66 HA 0.11 0.05 0.52 -0.75 4.18 4.10 2k7wA12 ILE 66 HB 0.12 0.08 0.15 -0.04 1.89 2.20 2k7wA12 ILE 66 HG12 0.21 -0.05 0.02 -0.04 1.49 1.62 2k7wA12 ILE 66 HG13 0.12 0.11 0.08 -0.04 1.21 1.48 2k7wA12 ILE 66 HG23 0.14 -0.03 -0.11 -0.04 0.93 0.89 2k7wA12 ILE 66 HD13 0.28 -0.02 -0.04 -0.04 0.88 1.05 2k7wA12 GLY 67 H 0.17 0.66 -0.06 -0.55 8.43 8.65 2k7wA12 GLY 67 HA2 0.18 -0.02 0.38 -0.51 4.01 4.03 2k7wA12 GLY 67 HA3 0.35 0.11 0.33 -0.51 4.01 4.29 2k7wA12 ASP 68 H 0.13 0.61 -0.23 -0.55 8.40 8.36 2k7wA12 ASP 68 HA 0.15 0.07 0.41 -0.75 4.63 4.50 2k7wA12 ASP 68 HB2 0.05 0.19 0.11 -0.04 2.71 3.02 2k7wA12 ASP 68 HB3 0.05 0.03 -0.01 -0.04 2.70 2.73 2k7wA12 GLU 69 H 0.09 0.34 -0.50 -0.55 8.60 7.98 2k7wA12 GLU 69 HA 0.07 0.06 0.58 -0.75 4.29 4.24 2k7wA12 GLU 69 HB2 0.09 0.20 0.22 -0.04 2.09 2.56 2k7wA12 GLU 69 HB3 0.09 -0.11 0.09 -0.04 1.99 2.02 2k7wA12 GLU 69 HG2 0.06 0.15 0.08 -0.04 2.34 2.59 2k7wA12 GLU 69 HG3 0.08 -0.04 0.05 -0.04 2.34 2.39 2k7wA12 LEU 70 H 0.03 0.40 -0.37 -0.55 8.37 7.89 2k7wA12 LEU 70 HA -0.05 -0.00 0.52 -0.75 4.35 4.07 2k7wA12 LEU 70 HB2 -0.49 0.25 0.13 -0.04 1.64 1.49 2k7wA12 LEU 70 HB3 -0.65 -0.07 0.14 -0.04 1.64 1.02 2k7wA12 LEU 70 HG -0.04 0.17 0.01 -0.04 1.64 1.74 2k7wA12 LEU 70 HD13 -0.17 -0.03 -0.06 -0.04 0.93 0.63 2k7wA12 LEU 70 HD23 -0.06 -0.03 0.01 -0.04 0.89 0.77 2k7wA12 ASP 71 H 0.09 0.20 -0.95 -0.55 8.40 7.20 2k7wA12 ASP 71 HA 0.21 0.15 0.74 -0.75 4.63 4.98 2k7wA12 ASP 71 HB2 0.22 0.03 0.02 -0.04 2.71 2.95 2k7wA12 ASP 71 HB3 0.11 0.09 -0.02 -0.04 2.70 2.84 2k7wA12 SER 72 H 0.07 0.22 -0.24 -0.55 8.46 7.97 2k7wA12 SER 72 HA 0.06 0.11 0.49 -0.75 4.49 4.39 2k7wA12 SER 72 HB2 0.06 0.00 0.09 -0.04 3.95 4.05 2k7wA12 SER 72 HB3 0.05 -0.05 0.10 -0.04 3.93 3.99 2k7wA12 ASN 73 H 0.05 0.16 -0.27 -0.55 8.53 7.93 2k7wA12 ASN 73 HD21 0.06 -0.30 0.08 -0.04 7.03 6.83 2k7wA12 ASN 73 HD22 0.01 0.42 0.08 -0.04 7.74 8.21 2k7wA12 ASN 73 HA 0.04 0.04 0.50 -0.75 4.76 4.59 2k7wA12 ASN 73 HB2 0.04 -0.20 0.05 -0.04 2.88 2.73 2k7wA12 ASN 73 HB3 0.03 0.05 0.08 -0.04 2.79 2.91 2k7wA12 MET 74 H 0.04 0.28 0.27 -0.55 8.47 8.52 2k7wA12 MET 74 HA 0.05 0.15 0.30 -0.75 4.52 4.27 2k7wA12 MET 74 HB2 0.03 0.02 0.05 -0.04 2.15 2.22 2k7wA12 MET 74 HB3 0.04 0.12 0.13 -0.04 2.03 2.28 2k7wA12 MET 74 HG2 0.03 0.04 0.12 -0.04 2.63 2.78 2k7wA12 MET 74 HG3 0.03 -0.14 0.03 -0.04 2.56 2.44 2k7wA12 MET 74 HE3 0.03 0.00 -0.12 -0.04 2.10 1.96 2k7wA12 GLU 75 H 0.04 0.05 -0.28 -0.55 8.60 7.86 2k7wA12 GLU 75 HA 0.04 0.12 0.37 -0.75 4.29 4.06 2k7wA12 GLU 75 HB2 0.03 -0.05 0.05 -0.04 2.09 2.09 2k7wA12 GLU 75 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 2k7wA12 GLU 75 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 2k7wA12 GLU 75 HG3 0.03 0.01 0.03 -0.04 2.34 2.36 2k7wA12 LEU 76 H 0.05 0.10 -0.13 -0.55 8.37 7.84 2k7wA12 LEU 76 HA 0.07 0.07 0.37 -0.75 4.35 4.11 2k7wA12 LEU 76 HB2 0.05 -0.06 0.09 -0.04 1.64 1.68 2k7wA12 LEU 76 HB3 0.08 0.16 0.08 -0.04 1.64 1.91 2k7wA12 LEU 76 HG 0.17 0.02 -0.10 -0.04 1.64 1.69 2k7wA12 LEU 76 HD13 0.07 -0.01 -0.00 -0.04 0.93 0.95 2k7wA12 LEU 76 HD23 0.04 0.02 0.02 -0.04 0.89 0.93 2k7wA12 GLN 77 H 0.08 0.40 -0.29 -0.55 8.47 8.12 2k7wA12 GLN 77 HE21 0.09 -0.02 0.03 -0.04 6.97 7.03 2k7wA12 GLN 77 HE22 0.06 -0.02 -0.00 -0.04 7.69 7.68 2k7wA12 GLN 77 HA 0.13 0.05 0.39 -0.75 4.36 4.18 2k7wA12 GLN 77 HB2 0.11 0.12 -0.00 -0.04 2.15 2.33 2k7wA12 GLN 77 HB3 0.07 0.02 0.05 -0.04 2.02 2.12 2k7wA12 GLN 77 HG2 0.06 -0.04 -0.14 -0.04 2.40 2.24 2k7wA12 GLN 77 HG3 0.09 -0.01 0.03 -0.04 2.39 2.45 2k7wA12 ARG 78 H 0.06 0.57 -0.20 -0.55 8.46 8.33 2k7wA12 ARG 78 HA 0.04 0.02 0.40 -0.75 4.34 4.05 2k7wA12 ARG 78 HB2 0.04 0.10 0.16 -0.04 1.90 2.15 2k7wA12 ARG 78 HB3 0.04 0.10 0.10 -0.04 1.80 2.00 2k7wA12 ARG 78 HG2 0.03 -0.00 0.01 -0.04 1.67 1.66 2k7wA12 ARG 78 HG3 0.03 -0.03 0.03 -0.04 1.67 1.66 2k7wA12 ARG 78 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.15 2k7wA12 ARG 78 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 2k7wA12 MET 79 H 0.06 0.31 -0.40 -0.55 8.47 7.90 2k7wA12 MET 79 HA 0.05 0.06 0.42 -0.75 4.52 4.30 2k7wA12 MET 79 HB2 0.08 0.16 0.15 -0.04 2.15 2.49 2k7wA12 MET 79 HB3 0.07 -0.04 -0.02 -0.04 2.03 2.00 2k7wA12 MET 79 HG2 0.04 -0.02 -0.01 -0.04 2.63 2.60 2k7wA12 MET 79 HG3 0.05 0.22 0.04 -0.04 2.56 2.82 2k7wA12 MET 79 HE3 0.04 0.00 -0.03 -0.04 2.10 2.07 2k7wA12 ILE 80 H 0.09 0.46 -0.16 -0.55 8.25 8.09 2k7wA12 ILE 80 HA 0.13 0.01 0.40 -0.75 4.18 3.96 2k7wA12 ILE 80 HB 0.08 0.17 0.15 -0.04 1.89 2.25 2k7wA12 ILE 80 HG12 0.18 0.35 0.08 -0.04 1.49 2.05 2k7wA12 ILE 80 HG13 0.22 -0.04 -0.02 -0.04 1.21 1.33 2k7wA12 ILE 80 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.81 2k7wA12 ILE 80 HD13 0.29 -0.03 -0.05 -0.04 0.88 1.05 2k7wA12 ALA 81 H 0.05 0.41 -0.31 -0.55 8.40 8.00 2k7wA12 ALA 81 HA 0.01 0.04 0.43 -0.75 4.34 4.06 2k7wA12 ALA 81 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 2k7wA12 ALA 82 H 0.04 0.27 -0.86 -0.55 8.40 7.29 2k7wA12 ALA 82 HA 0.01 0.10 0.66 -0.75 4.34 4.36 2k7wA12 ALA 82 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2k7wA12 VAL 83 H 0.01 0.31 -0.46 -0.55 8.24 7.55 2k7wA12 VAL 83 HA -0.02 0.04 0.52 -0.75 4.13 3.92 2k7wA12 VAL 83 HB 0.05 0.10 0.12 -0.04 2.12 2.35 2k7wA12 VAL 83 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.72 2k7wA12 VAL 83 HG23 -0.06 -0.03 -0.03 -0.04 0.95 0.79 2k7wA12 ASP 84 H -0.13 0.13 0.10 -0.55 8.40 7.95 2k7wA12 ASP 84 HA -0.05 0.18 0.70 -0.75 4.63 4.70 2k7wA12 ASP 84 HB2 -0.11 0.01 0.16 -0.04 2.71 2.73 2k7wA12 ASP 84 HB3 -0.07 -0.11 0.01 -0.04 2.70 2.49 2k7wA12 THR 85 H -0.05 0.32 0.04 -0.55 8.28 8.04 2k7wA12 THR 85 HA -0.08 0.07 0.48 -0.75 4.39 4.10 2k7wA12 THR 85 HB -0.03 0.02 0.20 -0.04 4.32 4.46 2k7wA12 THR 85 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.10 2k7wA12 ASP 86 H -0.09 0.46 -0.35 -0.55 8.40 7.87 2k7wA12 ASP 86 HA -0.02 0.22 0.84 -0.75 4.63 4.92 2k7wA12 ASP 86 HB2 -0.02 0.03 -0.06 -0.04 2.71 2.62 2k7wA12 ASP 86 HB3 -0.04 -0.05 0.10 -0.04 2.70 2.67 2k7wA12 SER 87 H -0.06 0.17 0.07 -0.55 8.46 8.09 2k7wA12 SER 87 HA 0.00 0.28 0.96 -0.75 4.49 4.98 2k7wA12 SER 87 HB2 0.04 0.01 0.21 -0.04 3.95 4.16 2k7wA12 SER 87 HB3 0.02 -0.11 0.10 -0.04 3.93 3.90 2k7wA12 PRO 88 HA -0.01 0.11 0.37 -0.51 4.44 4.40 2k7wA12 PRO 88 HB2 0.19 0.00 -0.00 -0.04 2.28 2.43 2k7wA12 PRO 88 HB3 0.11 0.08 0.03 -0.04 2.02 2.20 2k7wA12 PRO 88 HG2 0.10 0.07 0.02 -0.04 2.03 2.18 2k7wA12 PRO 88 HG3 0.03 0.11 -0.07 -0.04 2.03 2.06 2k7wA12 PRO 88 HD2 0.05 0.05 0.18 -0.04 3.68 3.93 2k7wA12 PRO 88 HD3 0.01 0.49 -0.16 -0.04 3.65 3.95 2k7wA12 ARG 89 H -0.09 0.18 -0.15 -0.55 8.46 7.85 2k7wA12 ARG 89 HA -0.84 0.08 0.37 -0.75 4.34 3.19 2k7wA12 ARG 89 HB2 -0.38 0.04 0.07 -0.04 1.90 1.59 2k7wA12 ARG 89 HB3 -0.15 -0.03 0.07 -0.04 1.80 1.65 2k7wA12 ARG 89 HG2 -0.20 0.04 -0.06 -0.04 1.67 1.41 2k7wA12 ARG 89 HG3 -0.27 0.02 -0.33 -0.04 1.67 1.05 2k7wA12 ARG 89 HD2 -0.57 -0.01 -0.01 -0.04 3.22 2.59 2k7wA12 ARG 89 HD3 -1.20 -0.02 0.02 -0.04 3.22 1.98 2k7wA12 GLU 90 H -0.02 0.08 -0.24 -0.55 8.60 7.87 2k7wA12 GLU 90 HA 0.13 0.06 0.37 -0.75 4.29 4.10 2k7wA12 GLU 90 HB2 0.14 0.09 0.17 -0.04 2.09 2.44 2k7wA12 GLU 90 HB3 0.45 0.07 -0.01 -0.04 1.99 2.46 2k7wA12 GLU 90 HG2 0.14 0.05 0.04 -0.04 2.34 2.52 2k7wA12 GLU 90 HG3 0.11 0.03 0.04 -0.04 2.34 2.47 2k7wA12 VAL 91 H 0.05 0.44 -0.10 -0.55 8.24 8.08 2k7wA12 VAL 91 HA 0.38 0.06 0.39 -0.75 4.13 4.21 2k7wA12 VAL 91 HB -0.04 0.03 0.13 -0.04 2.12 2.20 2k7wA12 VAL 91 HG13 -0.18 0.00 -0.09 -0.04 0.97 0.66 2k7wA12 VAL 91 HG23 -0.71 0.09 0.06 -0.04 0.95 0.35 2k7wA12 PHE 92 H 0.18 0.64 -0.09 -0.55 8.34 8.52 2k7wA12 PHE 92 HA 0.13 0.02 0.36 -0.75 4.62 4.37 2k7wA12 PHE 92 HB2 -0.01 0.08 0.11 -0.04 3.15 3.29 2k7wA12 PHE 92 HB3 -0.21 0.02 0.11 -0.04 3.06 2.94 2k7wA12 PHE 92 HD2 0.05 0.02 -0.11 -0.04 7.28 7.19 2k7wA12 PHE 92 HE2 0.12 0.03 -0.15 -0.04 7.38 7.34 2k7wA12 PHE 92 HZ 0.09 -0.04 -0.09 -0.04 7.32 7.25 2k7wA12 PHE 93 H 0.19 0.64 -0.07 -0.55 8.34 8.55 2k7wA12 PHE 93 HA -0.16 0.00 0.42 -0.75 4.62 4.13 2k7wA12 PHE 93 HB2 -0.13 0.04 0.13 -0.04 3.15 3.14 2k7wA12 PHE 93 HB3 -0.05 0.06 0.08 -0.04 3.06 3.11 2k7wA12 PHE 93 HD2 -0.07 0.01 -0.06 -0.04 7.28 7.12 2k7wA12 PHE 93 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.29 2k7wA12 PHE 93 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 2k7wA12 ARG 94 H 0.22 0.58 -0.21 -0.55 8.46 8.49 2k7wA12 ARG 94 HA -0.08 0.02 0.45 -0.75 4.34 3.97 2k7wA12 ARG 94 HB2 0.49 0.28 0.23 -0.04 1.90 2.86 2k7wA12 ARG 94 HB3 0.03 -0.01 0.00 -0.04 1.80 1.78 2k7wA12 ARG 94 HG2 -0.03 -0.04 0.04 -0.04 1.67 1.59 2k7wA12 ARG 94 HG3 -0.52 0.00 -0.00 -0.04 1.67 1.11 2k7wA12 ARG 94 HD2 -0.19 -0.05 0.04 -0.04 3.22 2.97 2k7wA12 ARG 94 HD3 -0.35 0.01 -0.01 -0.04 3.22 2.83 2k7wA12 VAL 95 H 0.12 0.69 0.01 -0.55 8.24 8.51 2k7wA12 VAL 95 HA -0.09 0.01 0.39 -0.75 4.13 3.69 2k7wA12 VAL 95 HB -0.25 -0.07 0.05 -0.04 2.12 1.81 2k7wA12 VAL 95 HG13 -0.04 0.04 0.02 -0.04 0.97 0.94 2k7wA12 VAL 95 HG23 -0.16 0.05 0.02 -0.04 0.95 0.83 2k7wA12 ALA 96 H -0.36 0.41 -0.44 -0.55 8.40 7.47 2k7wA12 ALA 96 HA -0.46 0.01 0.44 -0.75 4.34 3.58 2k7wA12 ALA 96 HB3 -1.12 0.04 0.10 -0.04 1.41 0.38 2k7wA12 ALA 97 H -0.42 0.48 -0.15 -0.55 8.40 7.76 2k7wA12 ALA 97 HA -0.15 0.07 0.52 -0.75 4.34 4.03 2k7wA12 ALA 97 HB3 -0.30 0.02 0.07 -0.04 1.41 1.16 2k7wA12 ASP 98 H -0.18 0.56 -0.11 -0.55 8.40 8.13 2k7wA12 ASP 98 HA -0.11 0.05 0.42 -0.75 4.63 4.24 2k7wA12 ASP 98 HB2 -0.12 0.03 0.20 -0.04 2.71 2.78 2k7wA12 ASP 98 HB3 -0.10 -0.06 -0.02 -0.04 2.70 2.48 2k7wA12 MET 99 H -0.08 0.48 -0.26 -0.55 8.47 8.07 2k7wA12 MET 99 HA -0.06 0.07 0.58 -0.75 4.52 4.35 2k7wA12 MET 99 HB2 0.03 0.15 0.06 -0.04 2.15 2.35 2k7wA12 MET 99 HB3 0.02 -0.15 0.16 -0.04 2.03 2.02 2k7wA12 MET 99 HG2 -0.06 -0.06 0.00 -0.04 2.63 2.47 2k7wA12 MET 99 HG3 -0.08 0.17 0.08 -0.04 2.56 2.68 2k7wA12 MET 99 HE3 -0.09 -0.01 -0.15 -0.04 2.10 1.81 2k7wA12 PHE 100 H 0.05 0.27 -0.82 -0.55 8.34 7.29 2k7wA12 PHE 100 HA -0.11 0.03 0.81 -0.75 4.62 4.60 2k7wA12 PHE 100 HB2 0.01 0.21 0.08 -0.04 3.15 3.41 2k7wA12 PHE 100 HB3 -0.05 0.05 0.11 -0.04 3.06 3.13 2k7wA12 PHE 100 HD2 0.00 0.03 -0.02 -0.04 7.28 7.26 2k7wA12 PHE 100 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 2k7wA12 PHE 100 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.25 2k7wA12 SER 101 H -0.06 0.21 -0.39 -0.55 8.46 7.67 2k7wA12 SER 101 HA -0.05 0.11 0.45 -0.75 4.49 4.25 2k7wA12 SER 101 HB2 -0.08 -0.03 0.00 -0.04 3.95 3.80 2k7wA12 SER 101 HB3 -0.08 0.05 0.15 -0.04 3.93 4.01 2k7wA12 ASP 102 H -0.16 0.07 -0.06 -0.55 8.40 7.70 2k7wA12 ASP 102 HA -0.15 0.19 0.59 -0.75 4.63 4.51 2k7wA12 ASP 102 HB2 -0.13 0.01 0.08 -0.04 2.71 2.63 2k7wA12 ASP 102 HB3 -0.19 -0.11 -0.05 -0.04 2.70 2.31 2k7wA12 GLY 103 H -0.41 -0.01 -0.33 -0.55 8.43 7.13 2k7wA12 GLY 103 HA2 -1.27 0.05 0.20 -0.51 4.01 2.48 2k7wA12 GLY 103 HA3 -0.68 0.17 0.48 -0.51 4.01 3.48 2k7wA12 ASN 104 H -0.43 0.00 -0.10 -0.55 8.53 7.45 2k7wA12 ASN 104 HD21 -0.10 0.05 -0.05 -0.04 7.03 6.89 2k7wA12 ASN 104 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.63 2k7wA12 ASN 104 HA -0.42 0.14 0.54 -0.75 4.76 4.26 2k7wA12 ASN 104 HB2 -0.18 0.06 -0.02 -0.04 2.88 2.70 2k7wA12 ASN 104 HB3 -0.15 -0.03 0.12 -0.04 2.79 2.69 2k7wA12 PHE 105 H -0.40 0.26 0.12 -0.55 8.34 7.77 2k7wA12 PHE 105 HA -0.64 0.07 0.65 -0.75 4.62 3.94 2k7wA12 PHE 105 HB2 -0.35 0.05 0.22 -0.04 3.15 3.03 2k7wA12 PHE 105 HB3 -0.73 -0.03 0.13 -0.04 3.06 2.39 2k7wA12 PHE 105 HD2 -0.91 -0.03 -0.02 -0.04 7.28 6.28 2k7wA12 PHE 105 HE2 -0.41 -0.00 -0.04 -0.04 7.38 6.89 2k7wA12 PHE 105 HZ -0.31 0.01 -0.02 -0.04 7.32 6.96 2k7wA12 ASN 106 H 0.02 0.45 -0.05 -0.55 8.53 8.41 2k7wA12 ASN 106 HD21 0.26 0.03 -0.01 -0.04 7.03 7.27 2k7wA12 ASN 106 HD22 0.08 0.05 0.03 -0.04 7.74 7.85 2k7wA12 ASN 106 HA 0.22 0.28 0.71 -0.75 4.76 5.21 2k7wA12 ASN 106 HB2 0.42 0.02 0.14 -0.04 2.88 3.42 2k7wA12 ASN 106 HB3 0.24 0.07 -0.02 -0.04 2.79 3.04 2k7wA12 TRP 107 H 0.14 0.12 -0.21 -0.55 7.97 7.48 2k7wA12 TRP 107 HE1 -0.05 0.04 -0.12 -0.04 10.20 10.03 2k7wA12 TRP 107 HA 0.33 0.03 0.31 -0.75 4.62 4.54 2k7wA12 TRP 107 HB2 -1.10 0.30 -0.18 -0.04 3.23 2.21 2k7wA12 TRP 107 HB3 -0.58 -0.01 -0.00 -0.04 3.23 2.60 2k7wA12 TRP 107 HD1 -0.09 0.09 -0.18 -0.04 7.22 7.01 2k7wA12 TRP 107 HE3 0.07 -0.09 0.05 -0.04 7.59 7.58 2k7wA12 TRP 107 HZ2 -0.68 0.00 -0.08 -0.04 7.44 6.64 2k7wA12 TRP 107 HZ3 0.03 -0.01 -0.02 -0.04 7.13 7.09 2k7wA12 TRP 107 HH2 -0.49 -0.00 -0.03 -0.04 7.19 6.62 2k7wA12 GLY 108 H 0.40 0.61 -0.83 -0.55 8.43 8.06 2k7wA12 GLY 108 HA2 0.35 0.08 0.40 -0.51 4.01 4.33 2k7wA12 GLY 108 HA3 0.42 0.15 0.26 -0.51 4.01 4.33 2k7wA12 ARG 109 H 0.23 0.07 -0.36 -0.55 8.46 7.85 2k7wA12 ARG 109 HA 0.11 0.11 0.38 -0.75 4.34 4.18 2k7wA12 ARG 109 HB2 0.09 0.08 0.12 -0.04 1.90 2.15 2k7wA12 ARG 109 HB3 0.07 0.01 0.10 -0.04 1.80 1.95 2k7wA12 ARG 109 HG2 0.08 -0.00 -0.00 -0.04 1.67 1.71 2k7wA12 ARG 109 HG3 0.23 -0.04 -0.33 -0.04 1.67 1.49 2k7wA12 ARG 109 HD2 0.20 0.19 -0.13 -0.04 3.22 3.44 2k7wA12 ARG 109 HD3 0.32 -0.03 -0.13 -0.04 3.22 3.34 2k7wA12 VAL 110 H 0.34 0.38 -0.65 -0.55 8.24 7.76 2k7wA12 VAL 110 HA 0.37 0.17 0.69 -0.75 4.13 4.61 2k7wA12 VAL 110 HB 0.58 0.14 0.17 -0.04 2.12 2.97 2k7wA12 VAL 110 HG13 0.58 -0.01 -0.08 -0.04 0.97 1.43 2k7wA12 VAL 110 HG23 0.44 -0.03 -0.03 -0.04 0.95 1.29 2k7wA12 VAL 111 H 0.34 0.34 0.09 -0.55 8.24 8.45 2k7wA12 VAL 111 HA 0.25 0.06 0.41 -0.75 4.13 4.09 2k7wA12 VAL 111 HB 0.20 0.02 0.09 -0.04 2.12 2.39 2k7wA12 VAL 111 HG13 0.24 0.02 0.06 -0.04 0.97 1.25 2k7wA12 VAL 111 HG23 0.15 0.01 -0.02 -0.04 0.95 1.05 2k7wA12 ALA 112 H 0.23 0.53 -0.15 -0.55 8.40 8.46 2k7wA12 ALA 112 HA 0.22 0.07 0.40 -0.75 4.34 4.27 2k7wA12 ALA 112 HB3 0.11 0.01 0.05 -0.04 1.41 1.54 2k7wA12 LEU 113 H 0.23 0.21 -0.52 -0.55 8.37 7.74 2k7wA12 LEU 113 HA 0.13 0.05 0.39 -0.75 4.35 4.17 2k7wA12 LEU 113 HB2 0.11 0.20 0.16 -0.04 1.64 2.06 2k7wA12 LEU 113 HB3 0.19 0.11 0.14 -0.04 1.64 2.04 2k7wA12 LEU 113 HG -0.03 -0.07 -0.11 -0.04 1.64 1.39 2k7wA12 LEU 113 HD13 -0.24 0.01 -0.02 -0.04 0.93 0.63 2k7wA12 LEU 113 HD23 0.08 0.00 0.00 -0.04 0.89 0.94 2k7wA12 PHE 114 H 0.40 0.44 -0.23 -0.55 8.34 8.40 2k7wA12 PHE 114 HA 0.06 0.01 0.40 -0.75 4.62 4.33 2k7wA12 PHE 114 HB2 0.05 0.09 0.17 -0.04 3.15 3.41 2k7wA12 PHE 114 HB3 -0.20 0.01 -0.05 -0.04 3.06 2.78 2k7wA12 PHE 114 HD2 -0.17 0.14 -0.03 -0.04 7.28 7.18 2k7wA12 PHE 114 HE2 0.03 -0.03 -0.07 -0.04 7.38 7.26 2k7wA12 PHE 114 HZ 0.01 -0.04 -0.05 -0.04 7.32 7.20 2k7wA12 TYR 115 H 0.39 0.49 -0.23 -0.55 8.29 8.39 2k7wA12 TYR 115 HA 0.22 0.03 0.41 -0.75 4.56 4.47 2k7wA12 TYR 115 HB2 0.19 -0.00 0.10 -0.04 3.06 3.31 2k7wA12 TYR 115 HB3 0.19 0.09 0.14 -0.04 2.98 3.37 2k7wA12 TYR 115 HD2 0.19 -0.03 -0.06 -0.04 7.15 7.21 2k7wA12 TYR 115 HE2 0.13 0.04 -0.12 -0.04 6.85 6.85 2k7wA12 PHE 116 H 0.38 0.49 -0.21 -0.55 8.34 8.45 2k7wA12 PHE 116 HA -0.04 0.07 0.43 -0.75 4.62 4.32 2k7wA12 PHE 116 HB2 0.11 0.08 0.11 -0.04 3.15 3.41 2k7wA12 PHE 116 HB3 0.05 0.06 0.13 -0.04 3.06 3.25 2k7wA12 PHE 116 HD2 0.03 0.01 -0.05 -0.04 7.28 7.22 2k7wA12 PHE 116 HE2 -0.00 0.01 -0.08 -0.04 7.38 7.26 2k7wA12 PHE 116 HZ -0.10 -0.00 -0.06 -0.04 7.32 7.12 2k7wA12 ALA 117 H 0.18 0.62 -0.13 -0.55 8.40 8.53 2k7wA12 ALA 117 HA 0.07 0.01 0.38 -0.75 4.34 4.05 2k7wA12 ALA 117 HB3 0.14 0.01 0.07 -0.04 1.41 1.60 2k7wA12 SER 118 H 0.06 0.63 -0.15 -0.55 8.46 8.45 2k7wA12 SER 118 HA 0.09 -0.02 0.38 -0.75 4.49 4.18 2k7wA12 SER 118 HB2 0.25 -0.01 -0.02 -0.04 3.95 4.13 2k7wA12 SER 118 HB3 0.38 -0.04 0.06 -0.04 3.93 4.28 2k7wA12 LYS 119 H -0.15 0.46 -0.34 -0.55 8.42 7.83 2k7wA12 LYS 119 HA -0.12 0.04 0.41 -0.75 4.32 3.90 2k7wA12 LYS 119 HB2 -0.35 0.22 0.18 -0.04 1.87 1.88 2k7wA12 LYS 119 HB3 -0.23 0.01 -0.03 -0.04 1.79 1.49 2k7wA12 LYS 119 HG2 -0.20 -0.00 -0.00 -0.04 1.46 1.21 2k7wA12 LYS 119 HG3 -0.12 -0.03 0.03 -0.04 1.46 1.30 2k7wA12 LYS 119 HD2 -0.22 -0.08 -0.07 -0.04 1.69 1.28 2k7wA12 LYS 119 HD3 -0.88 0.06 -0.02 -0.04 1.68 0.80 2k7wA12 LYS 119 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2k7wA12 LYS 119 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 2k7wA12 LEU 120 H -0.21 0.44 -0.25 -0.55 8.37 7.80 2k7wA12 LEU 120 HA -0.15 0.07 0.45 -0.75 4.35 3.96 2k7wA12 LEU 120 HB2 -0.12 0.13 0.15 -0.04 1.64 1.76 2k7wA12 LEU 120 HB3 -0.11 -0.09 0.01 -0.04 1.64 1.41 2k7wA12 LEU 120 HG -0.69 0.31 0.07 -0.04 1.64 1.28 2k7wA12 LEU 120 HD13 -0.24 -0.04 -0.07 -0.04 0.93 0.54 2k7wA12 LEU 120 HD23 -0.33 -0.01 -0.05 -0.04 0.89 0.46 2k7wA12 VAL 121 H -0.05 0.58 -0.13 -0.55 8.24 8.08 2k7wA12 VAL 121 HA -0.03 -0.03 0.39 -0.75 4.13 3.70 2k7wA12 VAL 121 HB 0.02 0.16 0.18 -0.04 2.12 2.44 2k7wA12 VAL 121 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 2k7wA12 VAL 121 HG23 -0.00 0.05 0.00 -0.04 0.95 0.96 2k7wA12 LEU 122 H -0.03 0.63 -0.16 -0.55 8.37 8.27 2k7wA12 LEU 122 HA -0.02 0.01 0.37 -0.75 4.35 3.96 2k7wA12 LEU 122 HB2 -0.03 0.14 0.16 -0.04 1.64 1.87 2k7wA12 LEU 122 HB3 -0.02 0.01 -0.04 -0.04 1.64 1.54 2k7wA12 LEU 122 HG -0.01 -0.02 0.00 -0.04 1.64 1.57 2k7wA12 LEU 122 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 2k7wA12 LEU 122 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2k7wA12 LYS 123 H -0.05 0.36 -0.41 -0.55 8.42 7.76 2k7wA12 LYS 123 HA -0.03 0.06 0.43 -0.75 4.32 4.02 2k7wA12 LYS 123 HB2 -0.06 0.15 0.15 -0.04 1.87 2.06 2k7wA12 LYS 123 HB3 -0.06 0.08 0.16 -0.04 1.79 1.92 2k7wA12 LYS 123 HG2 -0.04 -0.05 -0.10 -0.04 1.46 1.24 2k7wA12 LYS 123 HG3 -0.04 -0.00 0.04 -0.04 1.46 1.42 2k7wA12 LYS 123 HD2 -0.07 0.04 -0.03 -0.04 1.69 1.59 2k7wA12 LYS 123 HD3 -0.06 -0.06 -0.03 -0.04 1.68 1.49 2k7wA12 LYS 123 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 2k7wA12 LYS 123 HE3 -0.04 0.06 -0.02 -0.04 2.99 2.94 2k7wA12 ALA 124 H -0.04 0.61 -0.09 -0.55 8.40 8.33 2k7wA12 ALA 124 HA -0.03 0.04 0.41 -0.75 4.34 4.01 2k7wA12 ALA 124 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 2k7wA12 LEU 125 H -0.03 0.56 -0.31 -0.55 8.37 8.05 2k7wA12 LEU 125 HA -0.02 -0.07 0.35 -0.75 4.35 3.85 2k7wA12 LEU 125 HB2 -0.02 0.05 0.08 -0.04 1.64 1.71 2k7wA12 LEU 125 HB3 -0.02 0.22 0.12 -0.04 1.64 1.92 2k7wA12 LEU 125 HG -0.02 0.01 -0.09 -0.04 1.64 1.51 2k7wA12 LEU 125 HD13 -0.02 -0.03 0.00 -0.04 0.93 0.84 2k7wA12 LEU 125 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.82 2k7wA12 CYS 126 H -0.02 0.44 -0.34 -0.55 8.50 8.03 2k7wA12 CYS 126 HA -0.01 0.04 0.45 -0.75 4.58 4.30 2k7wA12 CYS 126 HB2 -0.02 0.16 0.12 -0.04 2.97 3.19 2k7wA12 CYS 126 HB3 -0.01 -0.06 0.12 -0.04 2.97 2.97 2k7wA12 THR 127 H -0.02 0.26 -0.67 -0.55 8.28 7.30 2k7wA12 THR 127 HA -0.01 0.12 0.61 -0.75 4.39 4.35 2k7wA12 THR 127 HB -0.02 -0.00 0.09 -0.04 4.32 4.35 2k7wA12 THR 127 HG23 -0.01 -0.02 0.09 -0.04 1.22 1.23 2k7wA12 LYS 128 H -0.02 0.35 -0.57 -0.55 8.42 7.63 2k7wA12 LYS 128 HA -0.02 0.07 0.30 -0.75 4.32 3.92 2k7wA12 LYS 128 HB2 -0.01 0.17 -0.10 -0.04 1.87 1.88 2k7wA12 LYS 128 HB3 -0.01 -0.10 0.24 -0.04 1.79 1.88 2k7wA12 LYS 128 HG2 -0.01 0.00 0.03 -0.04 1.46 1.44 2k7wA12 LYS 128 HG3 -0.01 0.11 -0.17 -0.04 1.46 1.35 2k7wA12 LYS 128 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.62 2k7wA12 LYS 128 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.59 2k7wA12 LYS 128 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2k7wA12 LYS 128 HE3 -0.01 0.06 -0.01 -0.04 2.99 2.99 2k7wA12 VAL 129 H -0.02 0.35 -0.22 -0.55 8.24 7.80 2k7wA12 VAL 129 HA -0.02 0.24 1.00 -0.75 4.13 4.59 2k7wA12 VAL 129 HB -0.02 0.17 -0.07 -0.04 2.12 2.16 2k7wA12 VAL 129 HG13 -0.02 0.01 0.06 -0.04 0.97 0.97 2k7wA12 VAL 129 HG23 -0.03 -0.13 0.01 -0.04 0.95 0.77 2k7wA12 PRO 130 HA -0.04 0.11 0.41 -0.51 4.44 4.41 2k7wA12 PRO 130 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.20 2k7wA12 PRO 130 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 2k7wA12 PRO 130 HG2 -0.02 0.07 0.04 -0.04 2.03 2.07 2k7wA12 PRO 130 HG3 -0.02 0.09 -0.02 -0.04 2.03 2.04 2k7wA12 PRO 130 HD2 -0.03 0.05 0.18 -0.04 3.68 3.85 2k7wA12 PRO 130 HD3 -0.02 0.48 -0.37 -0.04 3.65 3.69 2k7wA12 GLU 131 H -0.04 0.22 -0.17 -0.55 8.60 8.07 2k7wA12 GLU 131 HA -0.07 0.09 0.38 -0.75 4.29 3.94 2k7wA12 GLU 131 HB2 -0.04 0.03 0.09 -0.04 2.09 2.13 2k7wA12 GLU 131 HB3 -0.06 0.03 -0.05 -0.04 1.99 1.86 2k7wA12 GLU 131 HG2 -0.04 0.03 0.03 -0.04 2.34 2.32 2k7wA12 GLU 131 HG3 -0.04 0.05 0.02 -0.04 2.34 2.32 2k7wA12 LEU 132 H -0.06 0.22 -0.31 -0.55 8.37 7.67 2k7wA12 LEU 132 HA -0.14 0.02 0.36 -0.75 4.35 3.83 2k7wA12 LEU 132 HB2 -0.05 0.01 0.09 -0.04 1.64 1.65 2k7wA12 LEU 132 HB3 -0.05 0.20 0.05 -0.04 1.64 1.80 2k7wA12 LEU 132 HG -0.06 -0.05 -0.07 -0.04 1.64 1.42 2k7wA12 LEU 132 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.88 2k7wA12 LEU 132 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 2k7wA12 ILE 133 H -0.08 0.29 -0.41 -0.55 8.25 7.51 2k7wA12 ILE 133 HA -0.08 0.03 0.35 -0.75 4.18 3.73 2k7wA12 ILE 133 HB -0.06 0.19 0.13 -0.04 1.89 2.11 2k7wA12 ILE 133 HG12 -0.05 0.11 0.10 -0.04 1.49 1.61 2k7wA12 ILE 133 HG13 -0.03 -0.00 -0.00 -0.04 1.21 1.13 2k7wA12 ILE 133 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.79 2k7wA12 ILE 133 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 2k7wA12 ARG 134 H -0.11 0.40 -0.22 -0.55 8.46 7.97 2k7wA12 ARG 134 HA -0.11 0.05 0.47 -0.75 4.34 4.00 2k7wA12 ARG 134 HB2 -0.12 0.10 0.09 -0.04 1.90 1.93 2k7wA12 ARG 134 HB3 -0.09 -0.04 0.06 -0.04 1.80 1.68 2k7wA12 ARG 134 HG2 -0.07 0.21 0.08 -0.04 1.67 1.84 2k7wA12 ARG 134 HG3 -0.06 -0.03 0.00 -0.04 1.67 1.54 2k7wA12 ARG 134 HD2 -0.06 -0.06 -0.16 -0.04 3.22 2.90 2k7wA12 ARG 134 HD3 -0.04 0.02 -0.04 -0.04 3.22 3.12 2k7wA12 THR 135 H -0.24 0.45 -0.17 -0.55 8.28 7.77 2k7wA12 THR 135 HA -0.48 0.03 0.44 -0.75 4.39 3.64 2k7wA12 THR 135 HB -0.53 0.09 0.13 -0.04 4.32 3.96 2k7wA12 THR 135 HG23 -0.85 -0.02 -0.03 -0.04 1.22 0.29 2k7wA12 ILE 136 H -0.38 0.72 -0.09 -0.55 8.25 7.95 2k7wA12 ILE 136 HA -0.44 0.00 0.37 -0.75 4.18 3.36 2k7wA12 ILE 136 HB -0.15 0.13 0.12 -0.04 1.89 1.95 2k7wA12 ILE 136 HG12 0.06 -0.08 -0.01 -0.04 1.49 1.42 2k7wA12 ILE 136 HG13 -0.18 0.22 0.07 -0.04 1.21 1.27 2k7wA12 ILE 136 HG23 -0.12 -0.01 -0.10 -0.04 0.93 0.65 2k7wA12 ILE 136 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 2k7wA12 MET 137 H -0.21 0.45 -0.29 -0.55 8.47 7.87 2k7wA12 MET 137 HA -0.06 -0.00 0.37 -0.75 4.52 4.07 2k7wA12 MET 137 HB2 -0.06 0.10 0.12 -0.04 2.15 2.27 2k7wA12 MET 137 HB3 -0.10 0.17 0.12 -0.04 2.03 2.18 2k7wA12 MET 137 HG2 -0.02 -0.05 -0.12 -0.04 2.63 2.41 2k7wA12 MET 137 HG3 0.00 -0.05 0.04 -0.04 2.56 2.50 2k7wA12 MET 137 HE3 0.02 -0.01 0.03 -0.04 2.10 2.10 2k7wA12 GLY 138 H -0.29 0.42 -0.40 -0.55 8.43 7.61 2k7wA12 GLY 138 HA2 -0.06 0.00 0.41 -0.51 4.01 3.85 2k7wA12 GLY 138 HA3 -0.22 0.11 0.32 -0.51 4.01 3.71 2k7wA12 TRP 139 H -0.29 0.45 -0.22 -0.55 7.97 7.36 2k7wA12 TRP 139 HE1 -0.02 -0.01 -0.03 -0.04 10.20 10.10 2k7wA12 TRP 139 HA 0.05 0.02 0.48 -0.75 4.62 4.42 2k7wA12 TRP 139 HB2 -0.54 0.19 0.15 -0.04 3.23 2.98 2k7wA12 TRP 139 HB3 -0.11 -0.05 0.02 -0.04 3.23 3.05 2k7wA12 TRP 139 HD1 0.02 -0.03 -0.05 -0.04 7.22 7.12 2k7wA12 TRP 139 HE3 -0.55 0.03 -0.01 -0.04 7.59 7.02 2k7wA12 TRP 139 HZ2 -0.04 -0.00 -0.04 -0.04 7.44 7.33 2k7wA12 TRP 139 HZ3 -0.14 -0.00 -0.13 -0.04 7.13 6.82 2k7wA12 TRP 139 HH2 -0.05 -0.03 -0.06 -0.04 7.19 7.01 2k7wA12 THR 140 H 0.07 0.45 -0.20 -0.55 8.28 8.05 2k7wA12 THR 140 HA 0.44 0.04 0.39 -0.75 4.39 4.51 2k7wA12 THR 140 HB 0.07 0.09 0.09 -0.04 4.32 4.53 2k7wA12 THR 140 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.12 2k7wA12 LEU 141 H 0.11 0.57 -0.17 -0.55 8.37 8.34 2k7wA12 LEU 141 HA 0.14 0.01 0.49 -0.75 4.35 4.24 2k7wA12 LEU 141 HB2 0.07 0.13 0.11 -0.04 1.64 1.92 2k7wA12 LEU 141 HB3 0.09 -0.07 0.03 -0.04 1.64 1.65 2k7wA12 LEU 141 HG 0.06 0.19 0.03 -0.04 1.64 1.88 2k7wA12 LEU 141 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 2k7wA12 LEU 141 HD23 0.11 -0.01 -0.14 -0.04 0.89 0.81 2k7wA12 ASP 142 H 0.19 0.46 -0.24 -0.55 8.40 8.26 2k7wA12 ASP 142 HA 0.14 0.01 0.39 -0.75 4.63 4.42 2k7wA12 ASP 142 HB2 0.23 0.17 0.18 -0.04 2.71 3.25 2k7wA12 ASP 142 HB3 0.33 0.09 0.22 -0.04 2.70 3.30 2k7wA12 PHE 143 H 0.39 0.58 -0.08 -0.55 8.34 8.68 2k7wA12 PHE 143 HA 0.07 0.05 0.38 -0.75 4.62 4.36 2k7wA12 PHE 143 HB2 0.15 0.05 0.10 -0.04 3.15 3.42 2k7wA12 PHE 143 HB3 0.14 0.10 0.08 -0.04 3.06 3.33 2k7wA12 PHE 143 HD2 -0.03 0.01 -0.02 -0.04 7.28 7.19 2k7wA12 PHE 143 HE2 -0.22 0.02 -0.04 -0.04 7.38 7.10 2k7wA12 PHE 143 HZ -0.50 0.08 -0.04 -0.04 7.32 6.82 2k7wA12 LEU 144 H 0.19 0.31 -0.56 -0.55 8.37 7.76 2k7wA12 LEU 144 HA -0.04 -0.06 0.50 -0.75 4.35 4.00 2k7wA12 LEU 144 HB2 0.18 0.31 0.21 -0.04 1.64 2.30 2k7wA12 LEU 144 HB3 0.14 0.10 0.18 -0.04 1.64 2.02 2k7wA12 LEU 144 HG 0.21 -0.08 0.04 -0.04 1.64 1.77 2k7wA12 LEU 144 HD13 0.37 0.00 -0.02 -0.04 0.93 1.24 2k7wA12 LEU 144 HD23 0.19 -0.03 -0.20 -0.04 0.89 0.82 2k7wA12 ARG 145 H 0.07 0.81 0.04 -0.55 8.46 8.83 2k7wA12 ARG 145 HA 0.02 -0.05 0.42 -0.75 4.34 3.98 2k7wA12 ARG 145 HB2 0.06 -0.01 0.11 -0.04 1.90 2.03 2k7wA12 ARG 145 HB3 0.05 0.11 0.07 -0.04 1.80 2.00 2k7wA12 ARG 145 HG2 0.03 0.04 -0.01 -0.04 1.67 1.68 2k7wA12 ARG 145 HG3 0.03 -0.08 0.07 -0.04 1.67 1.65 2k7wA12 ARG 145 HD2 0.05 -0.03 -0.00 -0.04 3.22 3.19 2k7wA12 ARG 145 HD3 0.04 0.04 -0.02 -0.04 3.22 3.24 2k7wA12 GLU 146 H -0.01 0.33 -0.41 -0.55 8.60 7.97 2k7wA12 GLU 146 HA -0.01 0.10 0.60 -0.75 4.29 4.22 2k7wA12 GLU 146 HB2 0.05 0.18 0.13 -0.04 2.09 2.41 2k7wA12 GLU 146 HB3 -0.01 -0.01 -0.05 -0.04 1.99 1.88 2k7wA12 GLU 146 HG2 0.06 -0.02 -0.02 -0.04 2.34 2.33 2k7wA12 GLU 146 HG3 0.10 -0.03 -0.02 -0.04 2.34 2.34 2k7wA12 ARG 147 H -0.26 0.32 -0.14 -0.55 8.46 7.83 2k7wA12 ARG 147 HA -0.16 0.23 1.02 -0.75 4.34 4.67 2k7wA12 ARG 147 HB2 -1.01 0.05 0.16 -0.04 1.90 1.07 2k7wA12 ARG 147 HB3 -0.51 -0.03 -0.00 -0.04 1.80 1.21 2k7wA12 ARG 147 HG2 -0.31 -0.06 -0.35 -0.04 1.67 0.91 2k7wA12 ARG 147 HG3 -0.60 0.01 -0.04 -0.04 1.67 1.00 2k7wA12 ARG 147 HD2 -0.18 0.00 -0.03 -0.04 3.22 2.98 2k7wA12 ARG 147 HD3 -0.26 -0.04 0.02 -0.04 3.22 2.90 2k7wA12 LEU 148 H -0.33 0.30 0.28 -0.55 8.37 8.08 2k7wA12 LEU 148 HA 0.05 0.01 0.38 -0.75 4.35 4.04 2k7wA12 LEU 148 HB2 -0.01 0.06 0.28 -0.04 1.64 1.93 2k7wA12 LEU 148 HB3 0.04 -0.06 0.02 -0.04 1.64 1.60 2k7wA12 LEU 148 HG 0.22 -0.00 0.03 -0.04 1.64 1.84 2k7wA12 LEU 148 HD13 0.28 -0.01 0.01 -0.04 0.93 1.16 2k7wA12 LEU 148 HD23 -0.22 0.00 -0.02 -0.04 0.89 0.62 2k7wA12 LEU 149 H -0.06 0.69 -0.14 -0.55 8.37 8.31 2k7wA12 LEU 149 HA -0.09 -0.05 0.33 -0.75 4.35 3.79 2k7wA12 LEU 149 HB2 -0.01 0.01 0.11 -0.04 1.64 1.70 2k7wA12 LEU 149 HB3 -0.03 0.13 0.00 -0.04 1.64 1.70 2k7wA12 LEU 149 HG -0.03 -0.03 -0.15 -0.04 1.64 1.39 2k7wA12 LEU 149 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 2k7wA12 LEU 149 HD23 0.00 0.00 0.00 -0.04 0.89 0.85 2k7wA12 GLY 150 H -0.03 0.35 -0.27 -0.55 8.43 7.94 2k7wA12 GLY 150 HA2 -0.02 0.03 0.36 -0.51 4.01 3.87 2k7wA12 GLY 150 HA3 0.00 0.13 0.29 -0.51 4.01 3.92 2k7wA12 TRP 151 H 0.07 0.31 -0.22 -0.55 7.97 7.58 2k7wA12 TRP 151 HE1 -0.49 0.04 0.01 -0.04 10.20 9.72 2k7wA12 TRP 151 HA -0.28 0.09 0.49 -0.75 4.62 4.16 2k7wA12 TRP 151 HB2 -0.42 0.05 0.09 -0.04 3.23 2.90 2k7wA12 TRP 151 HB3 -0.38 0.06 0.14 -0.04 3.23 3.01 2k7wA12 TRP 151 HD1 -0.49 0.02 0.10 -0.04 7.22 6.81 2k7wA12 TRP 151 HE3 -0.47 0.02 -0.02 -0.04 7.59 7.08 2k7wA12 TRP 151 HZ2 -0.84 0.11 -0.04 -0.04 7.44 6.62 2k7wA12 TRP 151 HZ3 -0.70 -0.04 -0.03 -0.04 7.13 6.33 2k7wA12 TRP 151 HH2 -1.73 -0.14 -0.07 -0.04 7.19 5.20 2k7wA12 ILE 152 H -0.17 0.71 0.02 -0.55 8.25 8.25 2k7wA12 ILE 152 HA -0.54 0.06 0.47 -0.75 4.18 3.41 2k7wA12 ILE 152 HB -0.43 0.10 0.10 -0.04 1.89 1.62 2k7wA12 ILE 152 HG12 -0.36 0.31 0.04 -0.04 1.49 1.44 2k7wA12 ILE 152 HG13 -0.94 -0.06 -0.07 -0.04 1.21 0.09 2k7wA12 ILE 152 HG23 -1.02 -0.01 -0.15 -0.04 0.93 -0.29 2k7wA12 ILE 152 HD13 -0.64 -0.02 -0.05 -0.04 0.88 0.12 2k7wA12 GLN 153 H -0.16 0.58 -0.15 -0.55 8.47 8.20 2k7wA12 GLN 153 HE21 -0.03 0.04 -0.08 -0.04 6.97 6.85 2k7wA12 GLN 153 HE22 -0.01 -0.00 -0.06 -0.04 7.69 7.58 2k7wA12 GLN 153 HA -0.13 -0.03 0.52 -0.75 4.36 3.97 2k7wA12 GLN 153 HB2 -0.08 0.06 0.13 -0.04 2.15 2.22 2k7wA12 GLN 153 HB3 -0.05 0.09 0.05 -0.04 2.02 2.07 2k7wA12 GLN 153 HG2 -0.05 -0.02 0.10 -0.04 2.40 2.39 2k7wA12 GLN 153 HG3 -0.04 -0.08 -0.04 -0.04 2.39 2.19 2k7wA12 ASP 154 H -0.08 0.26 -0.38 -0.55 8.40 7.66 2k7wA12 ASP 154 HA -0.02 0.06 0.52 -0.75 4.63 4.44 2k7wA12 ASP 154 HB2 0.02 0.08 0.16 -0.04 2.71 2.93 2k7wA12 ASP 154 HB3 0.04 0.05 0.21 -0.04 2.70 2.97 2k7wA12 GLN 155 H -0.16 0.38 -0.05 -0.55 8.47 8.09 2k7wA12 GLN 155 HE21 -1.51 0.27 -0.16 -0.04 6.97 5.53 2k7wA12 GLN 155 HE22 -1.73 -0.11 -0.08 -0.04 7.69 5.73 2k7wA12 GLN 155 HA -0.03 0.10 0.53 -0.75 4.36 4.20 2k7wA12 GLN 155 HB2 -0.07 -0.09 0.03 -0.04 2.15 1.98 2k7wA12 GLN 155 HB3 -0.17 -0.00 0.10 -0.04 2.02 1.91 2k7wA12 GLN 155 HG2 -0.36 0.18 0.31 -0.04 2.40 2.48 2k7wA12 GLN 155 HG3 -0.22 0.10 0.05 -0.04 2.39 2.28 2k7wA12 GLY 156 H -0.14 0.26 -0.17 -0.55 8.43 7.84 2k7wA12 GLY 156 HA2 -0.07 0.06 0.26 -0.51 4.01 3.76 2k7wA12 GLY 156 HA3 -0.04 0.19 0.89 -0.51 4.01 4.54 2k7wA12 GLY 157 H -0.20 0.57 0.29 -0.55 8.43 8.54 2k7wA12 GLY 157 HA2 -0.26 0.03 0.33 -0.51 4.01 3.60 2k7wA12 GLY 157 HA3 -0.06 0.17 0.79 -0.51 4.01 4.39 2k7wA12 TRP 158 H 0.16 0.21 0.12 -0.55 7.97 7.92 2k7wA12 TRP 158 HE1 0.01 0.02 0.02 -0.04 10.20 10.22 2k7wA12 TRP 158 HA -0.04 0.15 0.62 -0.75 4.62 4.60 2k7wA12 TRP 158 HB2 -0.06 0.04 0.08 -0.04 3.23 3.26 2k7wA12 TRP 158 HB3 -0.08 0.00 0.17 -0.04 3.23 3.28 2k7wA12 TRP 158 HD1 -0.01 0.02 0.03 -0.04 7.22 7.21 2k7wA12 TRP 158 HE3 0.05 -0.03 0.00 -0.04 7.59 7.56 2k7wA12 TRP 158 HZ2 0.06 0.08 -0.03 -0.04 7.44 7.51 2k7wA12 TRP 158 HZ3 0.18 0.02 -0.04 -0.04 7.13 7.25 2k7wA12 TRP 158 HH2 0.14 0.02 -0.05 -0.04 7.19 7.25 2k7wA12 ASP 159 H 0.00 0.24 -0.85 -0.55 8.40 7.25 2k7wA12 ASP 159 HA 0.01 0.06 0.36 -0.75 4.63 4.31 2k7wA12 ASP 159 HB2 0.01 0.05 0.02 -0.04 2.71 2.75 2k7wA12 ASP 159 HB3 -0.01 0.12 -0.11 -0.04 2.70 2.65 2k7wA12 GLY 160 H -0.04 0.21 -0.29 -0.55 8.43 7.77 2k7wA12 GLY 160 HA2 -0.01 0.14 0.30 -0.51 4.01 3.93 2k7wA12 GLY 160 HA3 0.09 0.09 0.22 -0.51 4.01 3.90 2k7wA12 LEU 161 H -0.40 0.09 -0.37 -0.55 8.37 7.15 2k7wA12 LEU 161 HA -1.39 0.07 0.35 -0.75 4.35 2.62 2k7wA12 LEU 161 HB2 -0.67 -0.05 0.06 -0.04 1.64 0.94 2k7wA12 LEU 161 HB3 -0.18 0.13 0.10 -0.04 1.64 1.65 2k7wA12 LEU 161 HG -0.22 0.05 -0.19 -0.04 1.64 1.24 2k7wA12 LEU 161 HD13 -0.30 -0.01 -0.00 -0.04 0.93 0.58 2k7wA12 LEU 161 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 2k7wA12 LEU 162 H -0.14 0.32 -0.18 -0.55 8.37 7.82 2k7wA12 LEU 162 HA -0.07 0.04 0.40 -0.75 4.35 3.97 2k7wA12 LEU 162 HB2 -0.03 0.06 0.15 -0.04 1.64 1.77 2k7wA12 LEU 162 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.60 2k7wA12 LEU 162 HG -0.05 -0.00 0.02 -0.04 1.64 1.57 2k7wA12 LEU 162 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.83 2k7wA12 LEU 162 HD23 -0.10 -0.00 -0.04 -0.04 0.89 0.70 2k7wA12 SER 163 H -0.07 0.51 -0.18 -0.55 8.46 8.18 2k7wA12 SER 163 HA 0.01 0.07 0.44 -0.75 4.49 4.26 2k7wA12 SER 163 HB2 0.00 0.03 0.02 -0.04 3.95 3.96 2k7wA12 SER 163 HB3 0.01 -0.04 0.04 -0.04 3.93 3.90 2k7wA12 TYR 164 H -0.08 0.31 -0.38 -0.55 8.29 7.59 2k7wA12 TYR 164 HA -0.06 0.01 0.38 -0.75 4.56 4.14 2k7wA12 TYR 164 HB2 -0.58 0.09 0.09 -0.04 3.06 2.62 2k7wA12 TYR 164 HB3 -0.42 0.08 0.09 -0.04 2.98 2.69 2k7wA12 TYR 164 HD2 0.08 0.02 -0.10 -0.04 7.15 7.11 2k7wA12 TYR 164 HE2 0.22 -0.04 -0.01 -0.04 6.85 6.98 2k7wA12 PHE 165 H 0.13 0.26 -0.44 -0.55 8.34 7.73 2k7wA12 PHE 165 HA -0.03 -0.09 0.40 -0.75 4.62 4.15 2k7wA12 PHE 165 HB2 -0.04 -0.05 0.12 -0.04 3.15 3.14 2k7wA12 PHE 165 HB3 -0.05 0.22 0.19 -0.04 3.06 3.37 2k7wA12 PHE 165 HD2 -0.02 -0.01 -0.01 -0.04 7.28 7.20 2k7wA12 PHE 165 HE2 -0.02 -0.04 -0.04 -0.04 7.38 7.24 2k7wA12 PHE 165 HZ -0.05 -0.04 -0.04 -0.04 7.32 7.15 2k7wA12 GLY 166 H -0.29 0.09 0.29 -0.55 8.43 7.97 2k7wA12 GLY 166 HA2 -0.28 0.18 0.89 -0.51 4.01 4.29 2k7wA12 GLY 166 HA3 -0.23 0.04 0.29 -0.51 4.01 3.61 2k7wA12 THR 167 H -0.19 0.13 0.16 -0.55 8.28 7.83 2k7wA12 THR 167 HA -0.29 0.18 0.90 -0.75 4.39 4.43 2k7wA12 THR 167 HB -0.12 0.00 0.09 -0.04 4.32 4.25 2k7wA12 THR 167 HG23 -0.25 -0.01 0.00 -0.04 1.22 0.92 2k7wA12 PRO 168 HA 0.29 0.01 0.55 -0.51 4.44 4.78 2k7wA12 PRO 168 HB2 0.03 0.06 -0.01 -0.04 2.28 2.32 2k7wA12 PRO 168 HB3 0.07 0.03 0.11 -0.04 2.02 2.19 2k7wA12 PRO 168 HG2 -0.01 0.09 0.09 -0.04 2.03 2.16 2k7wA12 PRO 168 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 2k7wA12 PRO 168 HD2 -0.06 0.11 0.22 -0.04 3.68 3.91 2k7wA12 PRO 168 HD3 -0.07 0.11 0.27 -0.04 3.65 3.91 2k7wA12 THR 169 H 0.20 0.14 0.21 -0.55 8.28 8.29 2k7wA12 THR 169 HA -0.14 -0.02 0.37 -0.75 4.39 3.85 2k7wA12 THR 169 HB -0.03 0.19 0.18 -0.04 4.32 4.62 2k7wA12 THR 169 HG23 -0.07 -0.02 0.10 -0.04 1.22 1.18 2k7wA12 TRP 170 H 0.52 0.18 -0.14 -0.55 7.97 7.99 2k7wA12 TRP 170 HE1 0.01 0.03 -0.02 -0.04 10.20 10.18 2k7wA12 TRP 170 HA -0.05 0.15 0.30 -0.75 4.62 4.27 2k7wA12 TRP 170 HB2 -0.03 0.01 0.08 -0.04 3.23 3.25 2k7wA12 TRP 170 HB3 -0.08 0.41 0.09 -0.04 3.23 3.61 2k7wA12 TRP 170 HD1 0.01 -0.00 -0.12 -0.04 7.22 7.07 2k7wA12 TRP 170 HE3 -0.05 0.08 0.24 -0.04 7.59 7.81 2k7wA12 TRP 170 HZ2 -0.00 0.03 0.02 -0.04 7.44 7.45 2k7wA12 TRP 170 HZ3 -0.03 -0.04 0.08 -0.04 7.13 7.11 2k7wA12 TRP 170 HH2 -0.01 0.02 0.03 -0.04 7.19 7.19 2k7wA12 GLN 171 H -1.00 0.07 -0.19 -0.55 8.47 6.81 2k7wA12 GLN 171 HE21 -0.10 0.00 -0.00 -0.04 6.97 6.83 2k7wA12 GLN 171 HE22 -0.10 0.03 -0.01 -0.04 7.69 7.57 2k7wA12 GLN 171 HA -0.34 0.11 0.39 -0.75 4.36 3.76 2k7wA12 GLN 171 HB2 -0.86 0.04 0.10 -0.04 2.15 1.39 2k7wA12 GLN 171 HB3 -0.46 -0.02 0.05 -0.04 2.02 1.55 2k7wA12 GLN 171 HG2 -0.17 -0.01 -0.15 -0.04 2.40 2.03 2k7wA12 GLN 171 HG3 -0.21 0.02 0.05 -0.04 2.39 2.21 2k7wA12 THR 172 H -0.19 0.18 -0.29 -0.55 8.28 7.43 2k7wA12 THR 172 HA -0.03 0.05 0.39 -0.75 4.39 4.04 2k7wA12 THR 172 HB -0.05 0.17 0.05 -0.04 4.32 4.44 2k7wA12 THR 172 HG23 -0.02 0.00 0.03 -0.04 1.22 1.19 2k7wA12 VAL 173 H 0.00 0.25 -0.42 -0.55 8.24 7.52 2k7wA12 VAL 173 HA 0.13 0.05 0.46 -0.75 4.13 4.02 2k7wA12 VAL 173 HB 0.14 0.17 0.18 -0.04 2.12 2.56 2k7wA12 VAL 173 HG13 0.19 -0.01 -0.02 -0.04 0.97 1.09 2k7wA12 VAL 173 HG23 0.01 0.05 0.04 -0.04 0.95 1.01 2k7wA12 THR 174 H 0.08 0.51 -0.04 -0.55 8.28 8.28 2k7wA12 THR 174 HA 0.11 0.03 0.40 -0.75 4.39 4.18 2k7wA12 THR 174 HB 0.03 0.06 0.12 -0.04 4.32 4.49 2k7wA12 THR 174 HG23 0.07 -0.00 -0.01 -0.04 1.22 1.23 2k7wA12 ILE 175 H 0.04 0.52 -0.14 -0.55 8.25 8.12 2k7wA12 ILE 175 HA 0.03 0.02 0.38 -0.75 4.18 3.86 2k7wA12 ILE 175 HB 0.05 0.09 0.10 -0.04 1.89 2.10 2k7wA12 ILE 175 HG12 -0.00 -0.04 0.03 -0.04 1.49 1.44 2k7wA12 ILE 175 HG13 -0.01 0.20 0.12 -0.04 1.21 1.48 2k7wA12 ILE 175 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.86 2k7wA12 ILE 175 HD13 -0.03 -0.03 -0.06 -0.04 0.88 0.72 2k7wA12 PHE 176 H 0.22 0.41 -0.36 -0.55 8.34 8.06 2k7wA12 PHE 176 HA 0.04 0.02 0.41 -0.75 4.62 4.33 2k7wA12 PHE 176 HB2 0.05 0.12 0.18 -0.04 3.15 3.46 2k7wA12 PHE 176 HB3 0.09 0.14 0.25 -0.04 3.06 3.50 2k7wA12 PHE 176 HD2 0.10 0.02 0.00 -0.04 7.28 7.36 2k7wA12 PHE 176 HE2 0.10 -0.07 0.00 -0.04 7.38 7.38 2k7wA12 PHE 176 HZ 0.07 -0.04 0.00 -0.04 7.32 7.31 2k7wA12 VAL 177 H 0.21 0.65 -0.02 -0.55 8.24 8.53 2k7wA12 VAL 177 HA -0.02 -0.04 0.41 -0.75 4.13 3.73 2k7wA12 VAL 177 HB 0.09 0.12 0.15 -0.04 2.12 2.45 2k7wA12 VAL 177 HG13 0.08 -0.01 -0.08 -0.04 0.97 0.92 2k7wA12 VAL 177 HG23 0.26 0.05 0.08 -0.04 0.95 1.30 2k7wA12 ALA 178 H 0.03 0.62 -0.13 -0.55 8.40 8.37 2k7wA12 ALA 178 HA -0.00 0.02 0.41 -0.75 4.34 4.01 2k7wA12 ALA 178 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2k7wA12 GLY 179 H -0.04 0.52 -0.31 -0.55 8.43 8.05 2k7wA12 GLY 179 HA2 -0.04 -0.00 0.39 -0.51 4.01 3.85 2k7wA12 GLY 179 HA3 -0.08 0.10 0.33 -0.51 4.01 3.85 2k7wA12 VAL 180 H -0.19 0.47 -0.17 -0.55 8.24 7.80 2k7wA12 VAL 180 HA -0.14 0.02 0.40 -0.75 4.13 3.65 2k7wA12 VAL 180 HB -0.10 0.13 0.13 -0.04 2.12 2.23 2k7wA12 VAL 180 HG13 -0.08 -0.02 -0.07 -0.04 0.97 0.76 2k7wA12 VAL 180 HG23 -0.40 0.06 0.04 -0.04 0.95 0.61 2k7wA12 LEU 181 H -0.04 0.45 -0.14 -0.55 8.37 8.09 2k7wA12 LEU 181 HA -0.07 0.01 0.37 -0.75 4.35 3.90 2k7wA12 LEU 181 HB2 0.03 0.11 0.15 -0.04 1.64 1.89 2k7wA12 LEU 181 HB3 0.06 -0.00 -0.00 -0.04 1.64 1.65 2k7wA12 LEU 181 HG 0.04 0.01 0.06 -0.04 1.64 1.72 2k7wA12 LEU 181 HD13 0.16 -0.01 -0.03 -0.04 0.93 1.01 2k7wA12 LEU 181 HD23 0.09 0.03 -0.02 -0.04 0.89 0.94 2k7wA12 THR 182 H -0.02 0.59 -0.17 -0.55 8.28 8.14 2k7wA12 THR 182 HA 0.01 0.02 0.39 -0.75 4.39 4.07 2k7wA12 THR 182 HB -0.01 0.08 0.11 -0.04 4.32 4.46 2k7wA12 THR 182 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 2k7wA12 ALA 183 H -0.04 0.57 -0.22 -0.55 8.40 8.16 2k7wA12 ALA 183 HA -0.03 0.02 0.40 -0.75 4.34 3.98 2k7wA12 ALA 183 HB3 -0.06 0.03 0.13 -0.04 1.41 1.46 2k7wA12 SER 184 H -0.06 0.52 -0.02 -0.55 8.46 8.36 2k7wA12 SER 184 HA -0.05 0.03 0.36 -0.75 4.49 4.07 2k7wA12 SER 184 HB2 -0.10 0.08 0.07 -0.04 3.95 3.95 2k7wA12 SER 184 HB3 -0.05 -0.06 0.05 -0.04 3.93 3.84 2k7wA12 LEU 185 H -0.01 0.48 -0.32 -0.55 8.37 7.97 2k7wA12 LEU 185 HA 0.14 -0.01 0.42 -0.75 4.35 4.14 2k7wA12 LEU 185 HB2 0.01 0.14 0.10 -0.04 1.64 1.86 2k7wA12 LEU 185 HB3 0.04 0.06 0.06 -0.04 1.64 1.77 2k7wA12 LEU 185 HG 0.08 0.01 -0.08 -0.04 1.64 1.60 2k7wA12 LEU 185 HD13 0.08 -0.02 0.00 -0.04 0.93 0.95 2k7wA12 LEU 185 HD23 0.08 0.04 -0.18 -0.04 0.89 0.78 2k7wA12 THR 186 H 0.03 0.54 -0.20 -0.55 8.28 8.10 2k7wA12 THR 186 HA 0.05 0.05 0.38 -0.75 4.39 4.12 2k7wA12 THR 186 HB 0.00 0.09 0.13 -0.04 4.32 4.50 2k7wA12 THR 186 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.11 2k7wA12 ILE 187 H 0.01 0.38 -0.25 -0.55 8.25 7.84 2k7wA12 ILE 187 HA -0.04 0.03 0.37 -0.75 4.18 3.79 2k7wA12 ILE 187 HB -0.11 0.09 0.07 -0.04 1.89 1.90 2k7wA12 ILE 187 HG12 -0.06 -0.06 -0.01 -0.04 1.49 1.32 2k7wA12 ILE 187 HG13 -0.04 0.27 0.08 -0.04 1.21 1.48 2k7wA12 ILE 187 HG23 -0.17 -0.02 -0.03 -0.04 0.93 0.67 2k7wA12 ILE 187 HD13 -0.09 -0.05 -0.06 -0.04 0.88 0.65 2k7wA12 TRP 188 H 0.16 0.33 -0.33 -0.55 7.97 7.58 2k7wA12 TRP 188 HE1 -0.03 0.02 0.11 -0.04 10.20 10.26 2k7wA12 TRP 188 HA -0.02 0.00 0.51 -0.75 4.62 4.37 2k7wA12 TRP 188 HB2 -0.03 0.14 0.20 -0.04 3.23 3.50 2k7wA12 TRP 188 HB3 0.01 -0.01 0.03 -0.04 3.23 3.21 2k7wA12 TRP 188 HD1 -0.09 0.01 -0.05 -0.04 7.22 7.05 2k7wA12 TRP 188 HE3 0.01 0.09 0.08 -0.04 7.59 7.72 2k7wA12 TRP 188 HZ2 0.01 0.00 -0.49 -0.04 7.44 6.92 2k7wA12 TRP 188 HZ3 0.01 -0.01 0.03 -0.04 7.13 7.12 2k7wA12 TRP 188 HH2 0.01 -0.07 -0.04 -0.04 7.19 7.04 2k7wA12 LYS 189 H 0.23 0.73 -0.01 -0.55 8.42 8.82 2k7wA12 LYS 189 HA 0.17 0.11 0.52 -0.75 4.32 4.37 2k7wA12 LYS 189 HB2 0.11 0.13 0.16 -0.04 1.87 2.23 2k7wA12 LYS 189 HB3 0.08 -0.08 0.21 -0.04 1.79 1.95 2k7wA12 LYS 189 HG2 0.07 -0.10 -0.01 -0.04 1.46 1.39 2k7wA12 LYS 189 HG3 0.05 0.07 0.02 -0.04 1.46 1.56 2k7wA12 LYS 189 HD2 0.08 -0.01 -0.12 -0.04 1.69 1.60 2k7wA12 LYS 189 HD3 0.07 -0.08 -0.05 -0.04 1.68 1.58 2k7wA12 LYS 189 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 2k7wA12 LYS 189 HE3 0.04 -0.02 -0.07 -0.04 2.99 2.90 2k7wA12 LYS 190 H 0.13 0.62 -0.28 -0.55 8.42 8.34 2k7wA12 LYS 190 HA 0.04 0.13 0.60 -0.75 4.32 4.33 2k7wA12 LYS 190 HB2 0.01 -0.13 0.23 -0.04 1.87 1.93 2k7wA12 LYS 190 HB3 0.00 0.04 0.07 -0.04 1.79 1.87 2k7wA12 LYS 190 HG2 -0.04 -0.02 0.12 -0.04 1.46 1.49 2k7wA12 LYS 190 HG3 0.07 0.31 0.03 -0.04 1.46 1.83 2k7wA12 LYS 190 HD2 0.06 -0.07 0.09 -0.04 1.69 1.73 2k7wA12 LYS 190 HD3 0.01 -0.13 0.12 -0.04 1.68 1.64 2k7wA12 LYS 190 HE2 0.06 -0.17 0.07 -0.04 2.99 2.91 2k7wA12 LYS 190 HE3 -0.02 -0.04 0.10 -0.04 2.99 2.98 2k7wA12 MET 191 H 0.05 0.52 -0.33 -0.55 8.47 8.17 2k7wA12 MET 191 HA 0.03 0.01 0.33 -0.75 4.52 4.14 2k7wA12 MET 191 HB2 0.02 -0.04 -0.09 -0.04 2.15 2.00 2k7wA12 MET 191 HB3 0.02 0.24 0.19 -0.04 2.03 2.45 2k7wA12 MET 191 HG2 0.02 -0.00 -0.23 -0.04 2.63 2.38 2k7wA12 MET 191 HG3 0.02 -0.03 0.02 -0.04 2.56 2.53 2k7wA12 MET 191 HE3 0.01 0.00 -0.01 -0.04 2.10 2.07 2k7wA12 GLY 192 H 0.05 0.65 -0.58 -0.55 8.43 8.00 2k7wA12 GLY 192 HA2 0.05 0.23 0.70 -0.51 4.01 4.47 2k7wA12 GLY 192 HA3 0.05 0.02 0.13 -0.51 4.01 3.69