============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 9 1.040 6.893 -16.533 0.164 -99.200 -91.000 TRP6 9 1.020 6.747 -18.802 0.798 -99.200 -91.000 TYR 15 0.840 22.083 -22.440 7.923 -99.200 -91.000 TYR 28 0.840 13.164 -7.594 18.657 -99.200 -91.000 TRP 29 1.040 10.012 -13.415 13.331 -99.200 -91.000 TRP6 29 1.020 10.021 -15.570 14.289 -99.200 -91.000 HIS 31 0.900 8.634 -1.664 15.702 -99.200 -91.000 PHE 39 1.000 18.011 -7.192 8.726 -99.200 -91.000 TYR 47 0.840 22.748 -8.630 -1.225 -99.200 -91.000 TYR 48 0.840 22.744 -11.094 6.198 -99.200 -91.000 PHE 53 1.000 30.710 -12.388 12.799 -99.200 -91.000 HIS 54 0.900 34.638 -5.699 8.487 -99.200 -91.000 PHE 60 1.000 31.118 -2.326 24.354 -99.200 -91.000 TYR 78 0.840 17.097 -1.476 1.062 -99.200 -91.000 PHE 82 1.000 12.733 3.245 1.524 -99.200 -91.000 HIS 87 0.900 9.361 2.119 18.459 -99.200 -91.000 PHE 92 1.000 19.761 -2.152 30.122 -99.200 -91.000 PHE 112 1.000 24.930 -10.132 11.231 -99.200 -91.000 PHE 113 1.000 24.896 -3.688 17.043 -99.200 -91.000 TRP 121 1.040 26.759 1.155 25.244 -99.200 -91.000 TRP6 121 1.020 27.853 0.485 27.225 -99.200 -91.000 HIS 126 0.900 25.034 1.635 15.536 -99.200 -91.000 PHE 129 1.000 15.789 -4.159 13.135 -99.200 -91.000 TYR 163 0.840 23.075 -21.103 2.014 -99.200 -91.000 PHE 188 1.000 14.362 -15.790 24.293 -99.200 -91.000 HIS 192 0.900 10.184 -4.444 27.566 -99.200 -91.000 TYR 196 0.840 22.980 -11.214 32.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7nA17 MET 1 HA 0.07 -0.10 0.19 -0.75 4.52 3.92 2k7nA17 MET 1 HB2 0.07 -0.02 -0.01 -0.04 2.15 2.15 2k7nA17 MET 1 HB3 0.07 0.09 0.04 -0.04 2.03 2.18 2k7nA17 MET 1 HG2 0.04 -0.03 0.05 -0.04 2.63 2.64 2k7nA17 MET 1 HG3 0.03 -0.02 0.04 -0.04 2.56 2.57 2k7nA17 MET 1 HE3 0.03 0.02 0.01 -0.04 2.10 2.12 2k7nA17 ALA 2 H 0.09 0.03 0.09 -0.55 8.40 8.07 2k7nA17 ALA 2 HA 0.39 0.20 0.87 -0.75 4.34 5.04 2k7nA17 ALA 2 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.42 2k7nA17 ALA 3 H -0.23 0.17 0.19 -0.55 8.40 7.98 2k7nA17 ALA 3 HA 0.04 0.16 0.90 -0.75 4.34 4.68 2k7nA17 ALA 3 HB3 0.13 0.01 0.03 -0.04 1.41 1.53 2k7nA17 ILE 4 H 0.02 0.10 0.10 -0.55 8.25 7.92 2k7nA17 ILE 4 HA 0.01 0.04 0.43 -0.75 4.18 3.90 2k7nA17 ILE 4 HB -0.10 0.21 0.15 -0.04 1.89 2.11 2k7nA17 ILE 4 HG12 0.06 0.11 -0.08 -0.04 1.49 1.53 2k7nA17 ILE 4 HG13 0.05 -0.10 -0.36 -0.04 1.21 0.76 2k7nA17 ILE 4 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.81 2k7nA17 ILE 4 HD13 0.08 -0.03 -0.18 -0.04 0.88 0.70 2k7nA17 PRO 5 HA -0.01 0.14 0.42 -0.51 4.44 4.49 2k7nA17 PRO 5 HB2 0.02 -0.08 0.00 -0.04 2.28 2.17 2k7nA17 PRO 5 HB3 0.01 0.07 0.08 -0.04 2.02 2.13 2k7nA17 PRO 5 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 2k7nA17 PRO 5 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2k7nA17 PRO 5 HD2 0.01 0.09 0.21 -0.04 3.68 3.96 2k7nA17 PRO 5 HD3 0.02 0.08 0.23 -0.04 3.65 3.94 2k7nA17 PRO 6 HA -0.02 0.13 0.33 -0.51 4.44 4.38 2k7nA17 PRO 6 HB2 -0.01 0.01 0.16 -0.04 2.28 2.40 2k7nA17 PRO 6 HB3 -0.02 0.05 0.13 -0.04 2.02 2.13 2k7nA17 PRO 6 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 2k7nA17 PRO 6 HG3 -0.03 0.09 0.08 -0.04 2.03 2.13 2k7nA17 PRO 6 HD2 -0.01 0.09 0.08 -0.04 3.68 3.80 2k7nA17 PRO 6 HD3 -0.01 0.13 0.22 -0.04 3.65 3.94 2k7nA17 ASP 7 H 0.03 0.47 -0.74 -0.55 8.40 7.60 2k7nA17 ASP 7 HA 0.06 0.17 0.63 -0.75 4.63 4.74 2k7nA17 ASP 7 HB2 0.07 0.04 -0.03 -0.04 2.71 2.74 2k7nA17 ASP 7 HB3 0.11 -0.02 0.07 -0.04 2.70 2.83 2k7nA17 SER 8 H 0.05 0.17 -0.12 -0.55 8.46 8.02 2k7nA17 SER 8 HA 0.07 -0.02 0.49 -0.75 4.49 4.27 2k7nA17 SER 8 HB2 -0.02 0.10 0.05 -0.04 3.95 4.04 2k7nA17 SER 8 HB3 -0.00 -0.00 0.10 -0.04 3.93 3.99 2k7nA17 TRP 9 H 0.18 0.23 0.32 -0.55 7.97 8.15 2k7nA17 TRP 9 HA -0.06 0.21 0.79 -0.75 4.62 4.81 2k7nA17 TRP 9 HB2 -0.05 -0.04 0.11 -0.04 3.23 3.21 2k7nA17 TRP 9 HB3 -0.04 0.05 -0.08 -0.04 3.23 3.12 2k7nA17 TRP 9 HD1 -0.02 0.53 0.22 -0.04 7.22 7.91 2k7nA17 TRP 9 HE1 -0.01 -0.02 0.02 -0.04 10.20 10.14 2k7nA17 TRP 9 HE3 -0.05 0.00 -0.02 -0.04 7.59 7.48 2k7nA17 TRP 9 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.37 2k7nA17 TRP 9 HZ3 -0.03 -0.03 -0.01 -0.04 7.13 7.02 2k7nA17 TRP 9 HH2 -0.01 -0.02 -0.01 -0.04 7.19 7.10 2k7nA17 GLN 10 H -0.29 -0.05 0.02 -0.55 8.47 7.61 2k7nA17 GLN 10 HA -0.78 0.05 0.32 -0.75 4.36 3.20 2k7nA17 GLN 10 HB2 -0.17 -0.03 -0.08 -0.04 2.15 1.83 2k7nA17 GLN 10 HB3 -0.23 0.08 0.00 -0.04 2.02 1.83 2k7nA17 GLN 10 HG2 -0.26 -0.12 0.11 -0.04 2.40 2.09 2k7nA17 GLN 10 HG3 -0.16 0.03 0.01 -0.04 2.39 2.22 2k7nA17 GLN 10 HE21 -1.45 -0.20 -0.00 -0.04 6.97 5.27 2k7nA17 GLN 10 HE22 -1.17 0.03 -0.01 -0.04 7.69 6.49 2k7nA17 PRO 11 HA -0.14 0.07 0.40 -0.51 4.44 4.26 2k7nA17 PRO 11 HB2 -0.04 0.07 0.13 -0.04 2.28 2.40 2k7nA17 PRO 11 HB3 -0.06 0.04 0.09 -0.04 2.02 2.04 2k7nA17 PRO 11 HG2 -0.11 0.01 0.09 -0.04 2.03 1.98 2k7nA17 PRO 11 HG3 -0.14 0.03 0.05 -0.04 2.03 1.93 2k7nA17 PRO 11 HD2 -0.38 0.03 0.23 -0.04 3.68 3.52 2k7nA17 PRO 11 HD3 -0.44 0.15 0.17 -0.04 3.65 3.49 2k7nA17 PRO 12 HA 0.07 0.17 0.31 -0.51 4.44 4.48 2k7nA17 PRO 12 HB2 -0.22 -0.09 0.14 -0.04 2.28 2.07 2k7nA17 PRO 12 HB3 -0.33 0.07 0.05 -0.04 2.02 1.77 2k7nA17 PRO 12 HG2 -0.63 -0.01 -0.03 -0.04 2.03 1.32 2k7nA17 PRO 12 HG3 -0.79 0.04 0.05 -0.04 2.03 1.29 2k7nA17 PRO 12 HD2 -0.17 0.06 0.18 -0.04 3.68 3.71 2k7nA17 PRO 12 HD3 -0.21 0.24 0.13 -0.04 3.65 3.76 2k7nA17 ASN 13 H 0.08 0.17 -0.71 -0.55 8.53 7.51 2k7nA17 ASN 13 HA 0.22 0.13 0.97 -0.75 4.76 5.33 2k7nA17 ASN 13 HB2 0.40 -0.05 -0.06 -0.04 2.88 3.13 2k7nA17 ASN 13 HB3 0.16 0.12 0.05 -0.04 2.79 3.09 2k7nA17 ASN 13 HD21 0.12 -0.07 -0.23 -0.04 7.03 6.80 2k7nA17 ASN 13 HD22 0.12 0.10 -0.29 -0.04 7.74 7.63 2k7nA17 VAL 14 H 0.06 0.60 0.38 -0.55 8.24 8.73 2k7nA17 VAL 14 HA 0.07 0.02 1.10 -0.75 4.13 4.58 2k7nA17 VAL 14 HB -0.14 0.07 -0.15 -0.04 2.12 1.86 2k7nA17 VAL 14 HG13 -0.02 -0.01 -0.29 -0.04 0.97 0.61 2k7nA17 VAL 14 HG23 -0.23 -0.02 -0.19 -0.04 0.95 0.47 2k7nA17 TYR 15 H -0.03 0.84 0.36 -0.55 8.29 8.92 2k7nA17 TYR 15 HA -0.03 0.15 1.16 -0.75 4.56 5.09 2k7nA17 TYR 15 HB2 0.02 -0.00 -0.06 -0.04 3.06 2.98 2k7nA17 TYR 15 HB3 0.02 -0.03 -0.09 -0.04 2.98 2.84 2k7nA17 TYR 15 HD2 0.05 -0.01 -0.26 -0.04 7.15 6.89 2k7nA17 TYR 15 HE2 0.12 0.06 -0.13 -0.04 6.85 6.85 2k7nA17 LEU 16 H 0.07 0.95 0.38 -0.55 8.37 9.23 2k7nA17 LEU 16 HA -0.15 0.23 1.05 -0.75 4.35 4.73 2k7nA17 LEU 16 HB2 0.09 -0.09 0.18 -0.04 1.64 1.78 2k7nA17 LEU 16 HB3 0.03 0.02 -0.05 -0.04 1.64 1.60 2k7nA17 LEU 16 HG -0.04 -0.02 -0.12 -0.04 1.64 1.42 2k7nA17 LEU 16 HD13 -0.34 0.02 -0.34 -0.04 0.93 0.22 2k7nA17 LEU 16 HD23 -0.15 -0.02 -0.13 -0.04 0.89 0.55 2k7nA17 GLU 17 H -0.02 0.86 0.33 -0.55 8.60 9.22 2k7nA17 GLU 17 HA 0.14 0.05 1.13 -0.75 4.29 4.85 2k7nA17 GLU 17 HB2 0.30 -0.04 0.09 -0.04 2.09 2.40 2k7nA17 GLU 17 HB3 0.13 -0.04 0.24 -0.04 1.99 2.28 2k7nA17 GLU 17 HG2 0.10 0.14 -0.10 -0.04 2.34 2.44 2k7nA17 GLU 17 HG3 0.12 -0.04 0.02 -0.04 2.34 2.40 2k7nA17 THR 18 H 0.10 0.69 0.46 -0.55 8.28 8.99 2k7nA17 THR 18 HA 0.09 0.04 0.96 -0.75 4.39 4.72 2k7nA17 THR 18 HB 0.18 -0.01 0.23 -0.04 4.32 4.69 2k7nA17 THR 18 HG23 0.26 0.03 -0.17 -0.04 1.22 1.30 2k7nA17 SER 19 H 0.09 0.34 0.30 -0.55 8.46 8.64 2k7nA17 SER 19 HA 0.05 0.16 0.59 -0.75 4.49 4.54 2k7nA17 SER 19 HB2 0.04 0.05 0.12 -0.04 3.95 4.13 2k7nA17 SER 19 HB3 0.05 0.04 0.14 -0.04 3.93 4.11 2k7nA17 MET 20 H 0.07 -0.08 -0.21 -0.55 8.47 7.71 2k7nA17 MET 20 HA 0.03 0.23 0.71 -0.75 4.52 4.73 2k7nA17 MET 20 HB2 0.03 -0.10 -0.04 -0.04 2.15 2.01 2k7nA17 MET 20 HB3 0.01 0.03 -0.05 -0.04 2.03 1.98 2k7nA17 MET 20 HG2 0.05 -0.12 -0.05 -0.04 2.63 2.47 2k7nA17 MET 20 HG3 0.01 0.04 -0.05 -0.04 2.56 2.51 2k7nA17 MET 20 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.02 2k7nA17 GLY 21 H 0.06 -0.03 -0.12 -0.55 8.43 7.80 2k7nA17 GLY 21 HA2 0.04 0.17 0.24 -0.51 4.01 3.95 2k7nA17 GLY 21 HA3 0.04 -0.03 0.42 -0.51 4.01 3.93 2k7nA17 ILE 22 H 0.05 0.20 0.16 -0.55 8.25 8.11 2k7nA17 ILE 22 HA 0.11 0.23 1.16 -0.75 4.18 4.93 2k7nA17 ILE 22 HB 0.08 0.03 -0.13 -0.04 1.89 1.83 2k7nA17 ILE 22 HG12 0.23 0.06 -0.16 -0.04 1.49 1.58 2k7nA17 ILE 22 HG13 0.12 0.01 -0.09 -0.04 1.21 1.21 2k7nA17 ILE 22 HG23 0.04 -0.00 0.03 -0.04 0.93 0.95 2k7nA17 ILE 22 HD13 0.14 -0.00 -0.32 -0.04 0.88 0.66 2k7nA17 ILE 23 H 0.12 0.86 0.35 -0.55 8.25 9.03 2k7nA17 ILE 23 HA 0.06 0.10 1.03 -0.75 4.18 4.62 2k7nA17 ILE 23 HB 0.12 0.03 0.11 -0.04 1.89 2.11 2k7nA17 ILE 23 HG12 0.05 -0.04 -0.05 -0.04 1.49 1.41 2k7nA17 ILE 23 HG13 0.04 0.09 -0.01 -0.04 1.21 1.29 2k7nA17 ILE 23 HG23 0.06 -0.00 -0.16 -0.04 0.93 0.79 2k7nA17 ILE 23 HD13 0.08 -0.05 -0.35 -0.04 0.88 0.52 2k7nA17 VAL 24 H 0.04 0.21 0.14 -0.55 8.24 8.09 2k7nA17 VAL 24 HA 0.07 0.20 1.17 -0.75 4.13 4.82 2k7nA17 VAL 24 HB 0.04 0.20 0.03 -0.04 2.12 2.36 2k7nA17 VAL 24 HG13 0.08 0.02 -0.11 -0.04 0.97 0.91 2k7nA17 VAL 24 HG23 0.09 -0.02 -0.16 -0.04 0.95 0.82 2k7nA17 LEU 25 H 0.01 0.73 0.43 -0.55 8.37 8.99 2k7nA17 LEU 25 HA -0.01 0.09 0.83 -0.75 4.35 4.50 2k7nA17 LEU 25 HB2 -0.05 0.03 0.01 -0.04 1.64 1.59 2k7nA17 LEU 25 HB3 -0.04 -0.05 -0.20 -0.04 1.64 1.31 2k7nA17 LEU 25 HG -0.20 -0.04 -0.18 -0.04 1.64 1.18 2k7nA17 LEU 25 HD13 -0.21 0.02 -0.09 -0.04 0.93 0.60 2k7nA17 LEU 25 HD23 -0.14 0.00 -0.38 -0.04 0.89 0.33 2k7nA17 GLU 26 H -0.04 0.64 0.45 -0.55 8.60 9.11 2k7nA17 GLU 26 HA 0.11 0.21 1.02 -0.75 4.29 4.89 2k7nA17 GLU 26 HB2 -0.21 0.10 0.20 -0.04 2.09 2.14 2k7nA17 GLU 26 HB3 0.13 -0.01 0.03 -0.04 1.99 2.10 2k7nA17 GLU 26 HG2 -0.09 0.03 0.06 -0.04 2.34 2.30 2k7nA17 GLU 26 HG3 -0.31 -0.05 -0.03 -0.04 2.34 1.90 2k7nA17 LEU 27 H 0.21 0.40 0.28 -0.55 8.37 8.71 2k7nA17 LEU 27 HA 0.09 0.24 0.82 -0.75 4.35 4.75 2k7nA17 LEU 27 HB2 0.28 0.00 0.04 -0.04 1.64 1.92 2k7nA17 LEU 27 HB3 0.10 -0.02 0.09 -0.04 1.64 1.77 2k7nA17 LEU 27 HG 0.27 0.03 -0.03 -0.04 1.64 1.87 2k7nA17 LEU 27 HD13 0.18 -0.01 -0.22 -0.04 0.93 0.84 2k7nA17 LEU 27 HD23 0.23 -0.00 0.06 -0.04 0.89 1.14 2k7nA17 TYR 28 H 0.19 0.33 0.04 -0.55 8.29 8.29 2k7nA17 TYR 28 HA -0.16 0.09 0.63 -0.75 4.56 4.37 2k7nA17 TYR 28 HB2 0.18 0.09 0.24 -0.04 3.06 3.53 2k7nA17 TYR 28 HB3 0.13 -0.20 0.12 -0.04 2.98 2.99 2k7nA17 TYR 28 HD2 0.07 0.01 -0.17 -0.04 7.15 7.02 2k7nA17 TYR 28 HE2 0.04 0.09 -0.07 -0.04 6.85 6.87 2k7nA17 TRP 29 H -0.23 0.32 0.19 -0.55 7.97 7.70 2k7nA17 TRP 29 HA 0.03 0.17 0.31 -0.75 4.62 4.37 2k7nA17 TRP 29 HB2 0.01 -0.01 0.02 -0.04 3.23 3.21 2k7nA17 TRP 29 HB3 0.01 0.05 0.09 -0.04 3.23 3.34 2k7nA17 TRP 29 HD1 0.03 -0.05 -0.28 -0.04 7.22 6.87 2k7nA17 TRP 29 HE1 0.04 0.21 0.19 -0.04 10.20 10.59 2k7nA17 TRP 29 HE3 0.01 -0.01 -0.01 -0.04 7.59 7.54 2k7nA17 TRP 29 HZ2 0.03 0.06 -0.15 -0.04 7.44 7.35 2k7nA17 TRP 29 HZ3 0.02 -0.02 -0.02 -0.04 7.13 7.07 2k7nA17 TRP 29 HH2 0.03 -0.03 -0.06 -0.04 7.19 7.10 2k7nA17 LYS 30 H 0.09 -0.07 -0.40 -0.55 8.42 7.49 2k7nA17 LYS 30 HA 0.09 0.17 0.49 -0.75 4.32 4.32 2k7nA17 LYS 30 HB2 -0.06 -0.12 0.12 -0.04 1.87 1.76 2k7nA17 LYS 30 HB3 0.05 0.11 -0.01 -0.04 1.79 1.90 2k7nA17 LYS 30 HG2 -0.08 0.05 0.01 -0.04 1.46 1.40 2k7nA17 LYS 30 HG3 0.01 0.07 0.01 -0.04 1.46 1.51 2k7nA17 LYS 30 HD2 0.04 -0.05 -0.12 -0.04 1.69 1.52 2k7nA17 LYS 30 HD3 -0.16 -0.05 0.00 -0.04 1.68 1.43 2k7nA17 LYS 30 HE2 -0.09 0.03 -0.02 -0.04 2.99 2.87 2k7nA17 LYS 30 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 2k7nA17 HIS 31 H 0.25 0.00 -0.01 -0.55 8.41 8.11 2k7nA17 HIS 31 HA 0.07 0.21 0.53 -0.75 4.63 4.69 2k7nA17 HIS 31 HB2 0.15 0.02 0.07 -0.04 3.26 3.46 2k7nA17 HIS 31 HB3 0.25 -0.05 0.13 -0.04 3.20 3.49 2k7nA17 HIS 31 HD2 0.00 0.01 0.07 -0.04 6.97 7.01 2k7nA17 HIS 31 HE1 0.09 0.04 -0.00 -0.04 7.75 7.84 2k7nA17 ALA 32 H 0.16 0.12 -0.33 -0.55 8.40 7.80 2k7nA17 ALA 32 HA -0.15 0.23 0.96 -0.75 4.34 4.64 2k7nA17 ALA 32 HB3 -0.03 0.00 0.13 -0.04 1.41 1.47 2k7nA17 PRO 33 HA 0.04 0.11 0.49 -0.51 4.44 4.57 2k7nA17 PRO 33 HB2 -0.04 0.04 -0.05 -0.04 2.28 2.19 2k7nA17 PRO 33 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2k7nA17 PRO 33 HG2 -0.03 0.05 0.01 -0.04 2.03 2.02 2k7nA17 PRO 33 HG3 0.01 0.18 -0.06 -0.04 2.03 2.13 2k7nA17 PRO 33 HD2 -0.10 0.07 0.13 -0.04 3.68 3.75 2k7nA17 PRO 33 HD3 -0.05 0.20 -0.63 -0.04 3.65 3.13 2k7nA17 LYS 34 H -0.11 0.13 -0.21 -0.55 8.42 7.68 2k7nA17 LYS 34 HA -0.12 0.22 0.58 -0.75 4.32 4.24 2k7nA17 LYS 34 HB2 -0.19 0.05 -0.01 -0.04 1.87 1.67 2k7nA17 LYS 34 HB3 -0.13 0.08 0.05 -0.04 1.79 1.74 2k7nA17 LYS 34 HG2 -0.15 0.01 0.12 -0.04 1.46 1.40 2k7nA17 LYS 34 HG3 -0.21 -0.10 0.06 -0.04 1.46 1.17 2k7nA17 LYS 34 HD2 -0.13 0.04 0.02 -0.04 1.69 1.58 2k7nA17 LYS 34 HD3 -0.14 0.05 0.03 -0.04 1.68 1.58 2k7nA17 LYS 34 HE2 -0.20 -0.04 -0.05 -0.04 2.99 2.66 2k7nA17 LYS 34 HE3 -0.21 0.02 -0.03 -0.04 2.99 2.73 2k7nA17 THR 35 H -0.23 0.07 -0.13 -0.55 8.28 7.44 2k7nA17 THR 35 HA -0.54 0.10 0.30 -0.75 4.39 3.49 2k7nA17 THR 35 HB -0.55 0.07 0.12 -0.04 4.32 3.92 2k7nA17 THR 35 HG23 -1.61 0.01 -0.01 -0.04 1.22 -0.43 2k7nA17 CYS 36 H -0.10 0.43 -0.26 -0.55 8.50 8.03 2k7nA17 CYS 36 HA 0.09 0.01 0.36 -0.75 4.58 4.28 2k7nA17 CYS 36 HB2 0.31 0.03 0.00 -0.04 2.97 3.27 2k7nA17 CYS 36 HB3 0.40 -0.08 -0.10 -0.04 2.97 3.15 2k7nA17 LYS 37 H -0.07 0.27 -0.42 -0.55 8.42 7.64 2k7nA17 LYS 37 HA -0.03 0.17 0.49 -0.75 4.32 4.20 2k7nA17 LYS 37 HB2 -0.06 0.12 0.05 -0.04 1.87 1.94 2k7nA17 LYS 37 HB3 -0.04 -0.08 -0.07 -0.04 1.79 1.56 2k7nA17 LYS 37 HG2 -0.06 0.18 -0.24 -0.04 1.46 1.30 2k7nA17 LYS 37 HG3 -0.05 -0.11 -0.10 -0.04 1.46 1.16 2k7nA17 LYS 37 HD2 0.03 0.24 0.06 -0.04 1.69 1.97 2k7nA17 LYS 37 HD3 -0.03 -0.07 -0.03 -0.04 1.68 1.51 2k7nA17 LYS 37 HE2 -0.01 -0.11 0.03 -0.04 2.99 2.86 2k7nA17 LYS 37 HE3 -0.04 0.24 0.12 -0.04 2.99 3.27 2k7nA17 ASN 38 H -0.18 0.25 -0.41 -0.55 8.53 7.64 2k7nA17 ASN 38 HA -0.11 0.09 0.67 -0.75 4.76 4.65 2k7nA17 ASN 38 HB2 -0.29 0.14 0.07 -0.04 2.88 2.76 2k7nA17 ASN 38 HB3 -0.52 0.05 0.20 -0.04 2.79 2.49 2k7nA17 ASN 38 HD21 -0.53 -0.01 -0.02 -0.04 7.03 6.43 2k7nA17 ASN 38 HD22 -0.17 0.01 -0.04 -0.04 7.74 7.50 2k7nA17 PHE 39 H -0.24 0.65 0.00 -0.55 8.34 8.20 2k7nA17 PHE 39 HA 0.09 -0.00 0.36 -0.75 4.62 4.31 2k7nA17 PHE 39 HB2 -0.02 0.11 0.08 -0.04 3.15 3.28 2k7nA17 PHE 39 HB3 0.00 -0.04 -0.09 -0.04 3.06 2.89 2k7nA17 PHE 39 HD2 0.04 -0.05 -0.06 -0.04 7.28 7.18 2k7nA17 PHE 39 HE2 0.18 0.05 -0.05 -0.04 7.38 7.52 2k7nA17 PHE 39 HZ 0.34 -0.00 -0.04 -0.04 7.32 7.57 2k7nA17 ALA 40 H 0.11 0.46 -0.26 -0.55 8.40 8.16 2k7nA17 ALA 40 HA 0.05 0.00 0.34 -0.75 4.34 3.98 2k7nA17 ALA 40 HB3 -0.01 0.05 -0.07 -0.04 1.41 1.34 2k7nA17 GLU 41 H 0.01 0.37 -0.58 -0.55 8.60 7.86 2k7nA17 GLU 41 HA -0.01 0.01 0.47 -0.75 4.29 4.00 2k7nA17 GLU 41 HB2 -0.01 0.32 0.24 -0.04 2.09 2.60 2k7nA17 GLU 41 HB3 -0.01 -0.10 -0.01 -0.04 1.99 1.83 2k7nA17 GLU 41 HG2 -0.03 0.08 0.11 -0.04 2.34 2.46 2k7nA17 GLU 41 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 2k7nA17 LEU 42 H 0.08 0.47 -0.14 -0.55 8.37 8.24 2k7nA17 LEU 42 HA -0.13 -0.02 0.34 -0.75 4.35 3.78 2k7nA17 LEU 42 HB2 0.21 0.19 0.16 -0.04 1.64 2.16 2k7nA17 LEU 42 HB3 -0.24 -0.14 0.05 -0.04 1.64 1.27 2k7nA17 LEU 42 HG -0.19 -0.03 0.04 -0.04 1.64 1.42 2k7nA17 LEU 42 HD13 -1.06 -0.05 0.04 -0.04 0.93 -0.18 2k7nA17 LEU 42 HD23 0.05 0.01 -0.04 -0.04 0.89 0.86 2k7nA17 ALA 43 H 0.17 0.48 -0.48 -0.55 8.40 8.02 2k7nA17 ALA 43 HA 0.30 -0.11 0.41 -0.75 4.34 4.18 2k7nA17 ALA 43 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37 2k7nA17 ARG 44 H 0.06 0.49 0.01 -0.55 8.46 8.47 2k7nA17 ARG 44 HA 0.12 0.07 0.44 -0.75 4.34 4.21 2k7nA17 ARG 44 HB2 0.03 -0.03 0.13 -0.04 1.90 1.99 2k7nA17 ARG 44 HB3 0.01 0.00 0.17 -0.04 1.80 1.94 2k7nA17 ARG 44 HG2 0.00 0.12 0.22 -0.04 1.67 1.97 2k7nA17 ARG 44 HG3 0.03 0.05 -0.10 -0.04 1.67 1.60 2k7nA17 ARG 44 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 2k7nA17 ARG 44 HD3 -0.09 -0.04 0.03 -0.04 3.22 3.08 2k7nA17 ARG 45 H 0.10 0.39 -0.19 -0.55 8.46 8.21 2k7nA17 ARG 45 HA 0.09 0.06 0.54 -0.75 4.34 4.28 2k7nA17 ARG 45 HB2 0.27 -0.10 0.10 -0.04 1.90 2.13 2k7nA17 ARG 45 HB3 0.26 -0.03 -0.03 -0.04 1.80 1.95 2k7nA17 ARG 45 HG2 0.09 -0.02 0.02 -0.04 1.67 1.73 2k7nA17 ARG 45 HG3 0.07 0.25 0.08 -0.04 1.67 2.02 2k7nA17 ARG 45 HD2 0.01 -0.09 -0.13 -0.04 3.22 2.97 2k7nA17 ARG 45 HD3 0.16 -0.02 -0.04 -0.04 3.22 3.28 2k7nA17 GLY 46 H 0.21 0.20 -0.01 -0.55 8.43 8.28 2k7nA17 GLY 46 HA2 -0.01 0.11 0.24 -0.51 4.01 3.84 2k7nA17 GLY 46 HA3 -0.02 0.25 0.96 -0.51 4.01 4.70 2k7nA17 TYR 47 H 0.22 0.59 0.35 -0.55 8.29 8.90 2k7nA17 TYR 47 HA -0.12 0.22 0.78 -0.75 4.56 4.69 2k7nA17 TYR 47 HB2 -0.31 0.11 0.20 -0.04 3.06 3.01 2k7nA17 TYR 47 HB3 -0.29 -0.10 0.09 -0.04 2.98 2.64 2k7nA17 TYR 47 HD2 -0.08 -0.07 0.09 -0.04 7.15 7.04 2k7nA17 TYR 47 HE2 -0.04 -0.00 -0.04 -0.04 6.85 6.72 2k7nA17 TYR 48 H 0.06 0.23 0.09 -0.55 8.29 8.12 2k7nA17 TYR 48 HA -0.00 0.10 0.50 -0.75 4.56 4.41 2k7nA17 TYR 48 HB2 -0.12 0.09 0.00 -0.04 3.06 2.99 2k7nA17 TYR 48 HB3 -0.08 -0.00 -0.00 -0.04 2.98 2.86 2k7nA17 TYR 48 HD2 0.04 0.02 -0.14 -0.04 7.15 7.03 2k7nA17 TYR 48 HE2 -0.01 0.10 -0.10 -0.04 6.85 6.79 2k7nA17 ASN 49 H -0.03 0.06 -0.45 -0.55 8.53 7.56 2k7nA17 ASN 49 HA -0.10 0.08 0.18 -0.75 4.76 4.17 2k7nA17 ASN 49 HB2 -0.09 0.07 -0.01 -0.04 2.88 2.80 2k7nA17 ASN 49 HB3 -0.09 0.10 0.15 -0.04 2.79 2.91 2k7nA17 ASN 49 HD21 -0.12 -0.24 0.08 -0.04 7.03 6.71 2k7nA17 ASN 49 HD22 -0.49 0.51 0.23 -0.04 7.74 7.94 2k7nA17 GLY 50 H -0.05 0.02 -1.04 -0.55 8.43 6.81 2k7nA17 GLY 50 HA2 -0.05 0.21 0.62 -0.51 4.01 4.29 2k7nA17 GLY 50 HA3 -0.06 -0.02 0.31 -0.51 4.01 3.73 2k7nA17 THR 51 H -0.05 0.46 -0.07 -0.55 8.28 8.07 2k7nA17 THR 51 HA -0.10 0.24 0.68 -0.75 4.39 4.46 2k7nA17 THR 51 HB -0.12 -0.09 -0.00 -0.04 4.32 4.06 2k7nA17 THR 51 HG23 -0.02 0.03 -0.12 -0.04 1.22 1.07 2k7nA17 LYS 52 H -0.29 0.67 0.29 -0.55 8.42 8.53 2k7nA17 LYS 52 HA -0.26 0.12 1.07 -0.75 4.32 4.49 2k7nA17 LYS 52 HB2 -0.32 -0.00 -0.02 -0.04 1.87 1.49 2k7nA17 LYS 52 HB3 -0.09 0.08 0.00 -0.04 1.79 1.75 2k7nA17 LYS 52 HG2 -0.01 -0.02 -0.14 -0.04 1.46 1.26 2k7nA17 LYS 52 HG3 -0.07 0.01 -0.36 -0.04 1.46 1.00 2k7nA17 LYS 52 HD2 -0.11 -0.19 -0.23 -0.04 1.69 1.12 2k7nA17 LYS 52 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 2k7nA17 LYS 52 HE2 -0.03 -0.05 -0.24 -0.04 2.99 2.63 2k7nA17 LYS 52 HE3 -0.03 0.18 -0.01 -0.04 2.99 3.09 2k7nA17 PHE 53 H -0.10 0.81 0.33 -0.55 8.34 8.83 2k7nA17 PHE 53 HA -0.20 0.03 0.93 -0.75 4.62 4.62 2k7nA17 PHE 53 HB2 -0.04 0.07 0.18 -0.04 3.15 3.31 2k7nA17 PHE 53 HB3 -0.06 -0.00 -0.12 -0.04 3.06 2.84 2k7nA17 PHE 53 HD2 -0.09 0.02 -0.38 -0.04 7.28 6.79 2k7nA17 PHE 53 HE2 -0.03 -0.03 -0.22 -0.04 7.38 7.06 2k7nA17 PHE 53 HZ 0.09 -0.03 -0.18 -0.04 7.32 7.17 2k7nA17 HIS 54 H 0.02 0.54 0.37 -0.55 8.41 8.79 2k7nA17 HIS 54 HA 0.02 0.21 0.80 -0.75 4.63 4.91 2k7nA17 HIS 54 HB2 -0.02 -0.05 0.04 -0.04 3.26 3.19 2k7nA17 HIS 54 HB3 -0.02 -0.02 -0.05 -0.04 3.20 3.07 2k7nA17 HIS 54 HD2 -0.03 -0.12 -0.14 -0.04 6.97 6.64 2k7nA17 HIS 54 HE1 -0.02 0.02 -0.07 -0.04 7.75 7.63 2k7nA17 ARG 55 H 0.08 0.25 0.21 -0.55 8.46 8.45 2k7nA17 ARG 55 HA 0.00 0.23 0.95 -0.75 4.34 4.76 2k7nA17 ARG 55 HB2 -0.04 -0.18 0.23 -0.04 1.90 1.87 2k7nA17 ARG 55 HB3 -0.07 0.04 0.01 -0.04 1.80 1.75 2k7nA17 ARG 55 HG2 0.01 -0.06 -0.11 -0.04 1.67 1.47 2k7nA17 ARG 55 HG3 -0.07 0.01 -0.04 -0.04 1.67 1.52 2k7nA17 ARG 55 HD2 -0.07 -0.00 -0.05 -0.04 3.22 3.06 2k7nA17 ARG 55 HD3 -0.02 0.17 -0.19 -0.04 3.22 3.14 2k7nA17 ILE 56 H -0.00 0.29 0.00 -0.55 8.25 7.99 2k7nA17 ILE 56 HA -0.00 0.18 1.10 -0.75 4.18 4.71 2k7nA17 ILE 56 HB -0.01 0.01 0.15 -0.04 1.89 2.00 2k7nA17 ILE 56 HG12 -0.04 0.07 -0.09 -0.04 1.49 1.38 2k7nA17 ILE 56 HG13 -0.02 -0.06 -0.29 -0.04 1.21 0.80 2k7nA17 ILE 56 HG23 -0.04 0.02 -0.08 -0.04 0.93 0.80 2k7nA17 ILE 56 HD13 0.08 -0.04 -0.47 -0.04 0.88 0.41 2k7nA17 ILE 57 H 0.02 0.56 0.20 -0.55 8.25 8.48 2k7nA17 ILE 57 HA -0.05 0.18 0.94 -0.75 4.18 4.50 2k7nA17 ILE 57 HB 0.05 -0.24 0.12 -0.04 1.89 1.79 2k7nA17 ILE 57 HG12 -0.20 0.06 -0.08 -0.04 1.49 1.23 2k7nA17 ILE 57 HG13 -0.11 -0.02 -0.11 -0.04 1.21 0.93 2k7nA17 ILE 57 HG23 -0.29 0.05 -0.09 -0.04 0.93 0.56 2k7nA17 ILE 57 HD13 -0.56 -0.01 -0.05 -0.04 0.88 0.22 2k7nA17 LYS 58 H 0.01 0.13 0.10 -0.55 8.42 8.10 2k7nA17 LYS 58 HA 0.03 0.46 0.37 -0.75 4.32 4.43 2k7nA17 LYS 58 HB2 0.04 -0.06 0.14 -0.04 1.87 1.95 2k7nA17 LYS 58 HB3 0.03 0.03 0.03 -0.04 1.79 1.84 2k7nA17 LYS 58 HG2 0.00 0.13 -0.13 -0.04 1.46 1.42 2k7nA17 LYS 58 HG3 -0.00 -0.03 0.08 -0.04 1.46 1.48 2k7nA17 LYS 58 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.64 2k7nA17 LYS 58 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 2k7nA17 LYS 58 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.92 2k7nA17 LYS 58 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 2k7nA17 ASP 59 H 0.06 0.35 0.18 -0.55 8.40 8.44 2k7nA17 ASP 59 HA 0.07 -0.07 0.24 -0.75 4.63 4.12 2k7nA17 ASP 59 HB2 0.08 0.16 -0.08 -0.04 2.71 2.83 2k7nA17 ASP 59 HB3 0.06 0.04 0.13 -0.04 2.70 2.89 2k7nA17 PHE 60 H 0.19 0.37 -0.14 -0.55 8.34 8.20 2k7nA17 PHE 60 HA 0.13 0.19 0.79 -0.75 4.62 4.98 2k7nA17 PHE 60 HB2 0.05 0.14 -0.42 -0.04 3.15 2.88 2k7nA17 PHE 60 HB3 0.04 -0.18 0.11 -0.04 3.06 2.99 2k7nA17 PHE 60 HD2 0.08 0.04 -0.18 -0.04 7.28 7.18 2k7nA17 PHE 60 HE2 -0.04 -0.01 -0.08 -0.04 7.38 7.21 2k7nA17 PHE 60 HZ -0.78 -0.02 -0.06 -0.04 7.32 6.43 2k7nA17 MET 61 H 0.32 0.39 0.26 -0.55 8.47 8.90 2k7nA17 MET 61 HA 0.19 0.05 0.82 -0.75 4.52 4.83 2k7nA17 MET 61 HB2 0.28 0.02 -0.06 -0.04 2.15 2.34 2k7nA17 MET 61 HB3 0.32 0.07 -0.18 -0.04 2.03 2.19 2k7nA17 MET 61 HG2 0.45 -0.05 -0.10 -0.04 2.63 2.89 2k7nA17 MET 61 HG3 0.05 0.02 -0.26 -0.04 2.56 2.33 2k7nA17 MET 61 HE3 -0.13 0.01 -0.10 -0.04 2.10 1.84 2k7nA17 ILE 62 H 0.17 0.70 0.30 -0.55 8.25 8.86 2k7nA17 ILE 62 HA 0.03 0.53 1.21 -0.75 4.18 5.20 2k7nA17 ILE 62 HB -0.04 -0.13 0.20 -0.04 1.89 1.88 2k7nA17 ILE 62 HG12 -0.05 0.12 -0.07 -0.04 1.49 1.45 2k7nA17 ILE 62 HG13 0.02 -0.15 -0.31 -0.04 1.21 0.73 2k7nA17 ILE 62 HG23 -0.27 0.01 -0.16 -0.04 0.93 0.46 2k7nA17 ILE 62 HD13 -0.14 -0.01 -0.08 -0.04 0.88 0.61 2k7nA17 GLN 63 H 0.04 0.70 0.30 -0.55 8.47 8.97 2k7nA17 GLN 63 HA 0.09 0.15 0.94 -0.75 4.36 4.78 2k7nA17 GLN 63 HB2 -0.12 0.01 0.06 -0.04 2.15 2.06 2k7nA17 GLN 63 HB3 -0.01 -0.18 0.22 -0.04 2.02 2.00 2k7nA17 GLN 63 HG2 -0.04 0.01 -0.25 -0.04 2.40 2.07 2k7nA17 GLN 63 HG3 0.00 0.03 -0.12 -0.04 2.39 2.26 2k7nA17 GLN 63 HE21 0.02 -0.05 -0.20 -0.04 6.97 6.70 2k7nA17 GLN 63 HE22 0.00 0.07 -0.14 -0.04 7.69 7.58 2k7nA17 GLY 64 H -0.36 0.80 0.48 -0.55 8.43 8.80 2k7nA17 GLY 64 HA2 -0.35 0.20 1.04 -0.51 4.01 4.39 2k7nA17 GLY 64 HA3 -0.75 -0.00 0.18 -0.51 4.01 2.93 2k7nA17 GLY 65 H -0.43 0.85 0.22 -0.55 8.43 8.52 2k7nA17 GLY 65 HA2 -0.06 0.06 0.24 -0.51 4.01 3.74 2k7nA17 GLY 65 HA3 -0.07 0.03 0.85 -0.51 4.01 4.30 2k7nA17 ASP 66 H -0.00 0.10 0.01 -0.55 8.40 7.96 2k7nA17 ASP 66 HA 0.03 -0.21 0.44 -0.75 4.63 4.14 2k7nA17 ASP 66 HB2 0.15 0.27 -0.13 -0.04 2.71 2.96 2k7nA17 ASP 66 HB3 0.16 -0.07 0.17 -0.04 2.70 2.91 2k7nA17 PRO 67 HA -0.04 0.54 0.68 -0.51 4.44 5.11 2k7nA17 PRO 67 HB2 -0.08 0.05 0.03 -0.04 2.28 2.25 2k7nA17 PRO 67 HB3 -0.07 0.23 0.04 -0.04 2.02 2.18 2k7nA17 PRO 67 HG2 0.01 -0.02 0.01 -0.04 2.03 2.00 2k7nA17 PRO 67 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 2k7nA17 PRO 67 HD2 0.02 -0.26 0.32 -0.04 3.68 3.71 2k7nA17 PRO 67 HD3 -0.02 0.21 0.03 -0.04 3.65 3.83 2k7nA17 THR 68 H 0.01 -0.25 -0.22 -0.55 8.28 7.27 2k7nA17 THR 68 HA -0.01 0.32 0.78 -0.75 4.39 4.73 2k7nA17 THR 68 HB 0.01 0.11 -0.00 -0.04 4.32 4.39 2k7nA17 THR 68 HG23 0.00 0.04 -0.18 -0.04 1.22 1.04 2k7nA17 GLY 69 H 0.05 -0.22 0.04 -0.55 8.43 7.75 2k7nA17 GLY 69 HA2 0.07 0.05 0.27 -0.51 4.01 3.89 2k7nA17 GLY 69 HA3 0.02 0.31 0.72 -0.51 4.01 4.55 2k7nA17 THR 70 H 0.02 -0.17 -0.00 -0.55 8.28 7.59 2k7nA17 THR 70 HA 0.00 0.26 0.48 -0.75 4.39 4.37 2k7nA17 THR 70 HB 0.01 0.10 0.02 -0.04 4.32 4.41 2k7nA17 THR 70 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 2k7nA17 GLY 71 H 0.04 -0.19 0.04 -0.55 8.43 7.77 2k7nA17 GLY 71 HA2 0.03 0.07 0.24 -0.51 4.01 3.85 2k7nA17 GLY 71 HA3 0.03 0.31 0.71 -0.51 4.01 4.55 2k7nA17 ARG 72 H 0.04 -0.01 0.07 -0.55 8.46 8.01 2k7nA17 ARG 72 HA 0.08 0.26 0.88 -0.75 4.34 4.81 2k7nA17 ARG 72 HB2 0.06 0.07 -0.06 -0.04 1.90 1.93 2k7nA17 ARG 72 HB3 0.06 0.06 -0.04 -0.04 1.80 1.84 2k7nA17 ARG 72 HG2 0.03 -0.10 0.02 -0.04 1.67 1.58 2k7nA17 ARG 72 HG3 0.03 0.17 0.08 -0.04 1.67 1.91 2k7nA17 ARG 72 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.15 2k7nA17 ARG 72 HD3 0.02 -0.00 -0.00 -0.04 3.22 3.19 2k7nA17 GLY 73 H 0.04 -0.18 0.20 -0.55 8.43 7.95 2k7nA17 GLY 73 HA2 0.04 -0.19 0.44 -0.51 4.01 3.79 2k7nA17 GLY 73 HA3 0.05 0.07 0.81 -0.51 4.01 4.43 2k7nA17 GLY 74 H 0.07 0.08 0.15 -0.55 8.43 8.18 2k7nA17 GLY 74 HA2 0.10 0.20 0.55 -0.51 4.01 4.36 2k7nA17 GLY 74 HA3 0.31 0.00 0.43 -0.51 4.01 4.24 2k7nA17 ALA 75 H -0.08 0.11 0.11 -0.55 8.40 8.00 2k7nA17 ALA 75 HA -0.30 0.01 0.28 -0.75 4.34 3.57 2k7nA17 ALA 75 HB3 0.04 0.07 -0.18 -0.04 1.41 1.30 2k7nA17 SER 76 H -0.01 0.01 -0.28 -0.55 8.46 7.63 2k7nA17 SER 76 HA -0.23 0.54 0.49 -0.75 4.49 4.54 2k7nA17 SER 76 HB2 0.08 -0.05 -0.01 -0.04 3.95 3.92 2k7nA17 SER 76 HB3 -0.02 0.04 0.13 -0.04 3.93 4.04 2k7nA17 ILE 77 H -0.26 0.03 -0.61 -0.55 8.25 6.86 2k7nA17 ILE 77 HA 0.00 0.14 0.40 -0.75 4.18 3.97 2k7nA17 ILE 77 HB 0.02 0.05 0.04 -0.04 1.89 1.97 2k7nA17 ILE 77 HG12 -0.03 -0.10 -0.09 -0.04 1.49 1.23 2k7nA17 ILE 77 HG13 0.28 0.10 -0.25 -0.04 1.21 1.30 2k7nA17 ILE 77 HG23 -0.12 -0.02 -0.05 -0.04 0.93 0.70 2k7nA17 ILE 77 HD13 0.02 0.01 -0.05 -0.04 0.88 0.81 2k7nA17 TYR 78 H -0.45 0.18 -0.29 -0.55 8.29 7.18 2k7nA17 TYR 78 HA 0.02 0.16 0.84 -0.75 4.56 4.84 2k7nA17 TYR 78 HB2 0.08 0.01 0.07 -0.04 3.06 3.18 2k7nA17 TYR 78 HB3 -0.05 -0.02 -0.08 -0.04 2.98 2.79 2k7nA17 TYR 78 HD2 0.10 -0.04 -0.13 -0.04 7.15 7.05 2k7nA17 TYR 78 HE2 0.06 -0.19 0.11 -0.04 6.85 6.79 2k7nA17 GLY 79 H -0.18 0.00 -0.51 -0.55 8.43 7.19 2k7nA17 GLY 79 HA2 -0.02 0.02 0.25 -0.51 4.01 3.75 2k7nA17 GLY 79 HA3 0.04 0.11 0.81 -0.51 4.01 4.46 2k7nA17 LYS 80 H 0.05 0.12 0.10 -0.55 8.42 8.13 2k7nA17 LYS 80 HA -0.01 0.08 0.68 -0.75 4.32 4.32 2k7nA17 LYS 80 HB2 0.04 -0.06 0.16 -0.04 1.87 1.97 2k7nA17 LYS 80 HB3 0.02 -0.05 0.11 -0.04 1.79 1.82 2k7nA17 LYS 80 HG2 0.04 -0.06 0.04 -0.04 1.46 1.43 2k7nA17 LYS 80 HG3 0.09 0.09 -0.31 -0.04 1.46 1.29 2k7nA17 LYS 80 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 2k7nA17 LYS 80 HD3 0.00 0.13 0.03 -0.04 1.68 1.80 2k7nA17 LYS 80 HE2 0.01 -0.05 0.02 -0.04 2.99 2.92 2k7nA17 LYS 80 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2k7nA17 GLN 81 H 0.07 0.01 0.09 -0.55 8.47 8.10 2k7nA17 GLN 81 HA 0.49 0.17 0.75 -0.75 4.36 5.01 2k7nA17 GLN 81 HB2 0.24 0.28 0.11 -0.04 2.15 2.74 2k7nA17 GLN 81 HB3 0.15 -0.06 -0.04 -0.04 2.02 2.02 2k7nA17 GLN 81 HG2 0.11 0.14 -0.15 -0.04 2.40 2.46 2k7nA17 GLN 81 HG3 0.12 -0.22 -0.13 -0.04 2.39 2.11 2k7nA17 GLN 81 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.93 2k7nA17 GLN 81 HE22 0.07 -0.02 -0.10 -0.04 7.69 7.61 2k7nA17 PHE 82 H 0.40 0.12 0.15 -0.55 8.34 8.45 2k7nA17 PHE 82 HA 0.11 0.16 0.09 -0.75 4.62 4.23 2k7nA17 PHE 82 HB2 -0.08 0.04 0.07 -0.04 3.15 3.14 2k7nA17 PHE 82 HB3 -0.10 -0.17 0.25 -0.04 3.06 3.00 2k7nA17 PHE 82 HD2 0.06 0.01 -0.08 -0.04 7.28 7.23 2k7nA17 PHE 82 HE2 0.01 0.00 -0.02 -0.04 7.38 7.34 2k7nA17 PHE 82 HZ -0.00 0.18 0.19 -0.04 7.32 7.65 2k7nA17 GLU 83 H 0.29 0.14 0.23 -0.55 8.60 8.70 2k7nA17 GLU 83 HA 0.09 0.19 0.95 -0.75 4.29 4.76 2k7nA17 GLU 83 HB2 0.15 0.03 0.04 -0.04 2.09 2.27 2k7nA17 GLU 83 HB3 0.35 0.05 -0.13 -0.04 1.99 2.22 2k7nA17 GLU 83 HG2 0.22 -0.08 0.06 -0.04 2.34 2.50 2k7nA17 GLU 83 HG3 0.12 0.05 -0.28 -0.04 2.34 2.18 2k7nA17 ASP 84 H 0.09 0.13 0.12 -0.55 8.40 8.20 2k7nA17 ASP 84 HA 0.12 0.29 0.69 -0.75 4.63 4.97 2k7nA17 ASP 84 HB2 0.08 0.00 -0.02 -0.04 2.71 2.73 2k7nA17 ASP 84 HB3 0.07 -0.11 -0.25 -0.04 2.70 2.36 2k7nA17 GLU 85 H 0.16 0.24 0.19 -0.55 8.60 8.64 2k7nA17 GLU 85 HA 0.17 0.25 0.78 -0.75 4.29 4.74 2k7nA17 GLU 85 HB2 0.36 -0.02 0.07 -0.04 2.09 2.47 2k7nA17 GLU 85 HB3 0.44 -0.03 0.14 -0.04 1.99 2.50 2k7nA17 GLU 85 HG2 0.13 0.12 -0.19 -0.04 2.34 2.36 2k7nA17 GLU 85 HG3 0.13 -0.04 -0.01 -0.04 2.34 2.38 2k7nA17 LEU 86 H 0.12 0.05 -0.33 -0.55 8.37 7.66 2k7nA17 LEU 86 HA 0.07 -0.07 0.34 -0.75 4.35 3.93 2k7nA17 LEU 86 HB2 0.08 0.01 0.09 -0.04 1.64 1.77 2k7nA17 LEU 86 HB3 0.05 0.08 -0.05 -0.04 1.64 1.68 2k7nA17 LEU 86 HG 0.08 -0.06 0.03 -0.04 1.64 1.65 2k7nA17 LEU 86 HD13 0.03 0.02 -0.07 -0.04 0.93 0.87 2k7nA17 LEU 86 HD23 0.04 0.02 -0.34 -0.04 0.89 0.56 2k7nA17 HIS 87 H 0.10 0.06 0.15 -0.55 8.41 8.17 2k7nA17 HIS 87 HA 0.01 0.10 0.39 -0.75 4.63 4.38 2k7nA17 HIS 87 HB2 0.09 0.15 -0.24 -0.04 3.26 3.23 2k7nA17 HIS 87 HB3 0.05 -0.04 0.08 -0.04 3.20 3.24 2k7nA17 HIS 87 HD2 0.03 0.03 0.02 -0.04 6.97 7.01 2k7nA17 HIS 87 HE1 -0.09 -0.02 -0.04 -0.04 7.75 7.56 2k7nA17 PRO 88 HA -0.01 0.02 0.65 -0.51 4.44 4.59 2k7nA17 PRO 88 HB2 -0.05 0.13 0.14 -0.04 2.28 2.46 2k7nA17 PRO 88 HB3 -0.03 -0.02 0.19 -0.04 2.02 2.11 2k7nA17 PRO 88 HG2 -0.11 0.08 0.13 -0.04 2.03 2.08 2k7nA17 PRO 88 HG3 -0.04 -0.00 0.02 -0.04 2.03 1.96 2k7nA17 PRO 88 HD2 -0.12 0.15 0.08 -0.04 3.68 3.74 2k7nA17 PRO 88 HD3 -0.03 0.18 0.11 -0.04 3.65 3.87 2k7nA17 ASP 89 H 0.09 0.25 0.39 -0.55 8.40 8.59 2k7nA17 ASP 89 HA -0.00 0.15 0.61 -0.75 4.63 4.64 2k7nA17 ASP 89 HB2 0.21 -0.09 0.10 -0.04 2.71 2.88 2k7nA17 ASP 89 HB3 0.10 0.01 0.18 -0.04 2.70 2.94 2k7nA17 LEU 90 H 0.10 -0.11 -0.42 -0.55 8.37 7.39 2k7nA17 LEU 90 HA 0.34 0.24 0.69 -0.75 4.35 4.87 2k7nA17 LEU 90 HB2 0.18 0.06 -0.06 -0.04 1.64 1.78 2k7nA17 LEU 90 HB3 0.35 -0.08 -0.13 -0.04 1.64 1.74 2k7nA17 LEU 90 HG 0.06 0.03 -0.22 -0.04 1.64 1.46 2k7nA17 LEU 90 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.86 2k7nA17 LEU 90 HD23 0.13 -0.07 0.09 -0.04 0.89 1.00 2k7nA17 LYS 91 H 0.08 0.71 0.30 -0.55 8.42 8.95 2k7nA17 LYS 91 HA -0.09 0.07 0.51 -0.75 4.32 4.06 2k7nA17 LYS 91 HB2 -0.51 0.10 -0.10 -0.04 1.87 1.32 2k7nA17 LYS 91 HB3 -0.26 -0.07 -0.04 -0.04 1.79 1.38 2k7nA17 LYS 91 HG2 -0.73 0.09 -0.03 -0.04 1.46 0.75 2k7nA17 LYS 91 HG3 -0.29 -0.02 0.09 -0.04 1.46 1.20 2k7nA17 LYS 91 HD2 -0.39 -0.05 -0.02 -0.04 1.69 1.19 2k7nA17 LYS 91 HD3 -0.32 0.03 -0.03 -0.04 1.68 1.32 2k7nA17 LYS 91 HE2 -0.26 -0.16 -0.37 -0.04 2.99 2.16 2k7nA17 LYS 91 HE3 -0.64 0.17 -0.16 -0.04 2.99 2.33 2k7nA17 PHE 92 H 0.18 0.15 0.09 -0.55 8.34 8.22 2k7nA17 PHE 92 HA -0.10 -0.06 0.57 -0.75 4.62 4.28 2k7nA17 PHE 92 HB2 -0.18 -0.11 -0.07 -0.04 3.15 2.76 2k7nA17 PHE 92 HB3 -0.18 0.27 0.08 -0.04 3.06 3.19 2k7nA17 PHE 92 HD2 -0.16 0.00 -0.08 -0.04 7.28 7.00 2k7nA17 PHE 92 HE2 -0.11 0.02 -0.03 -0.04 7.38 7.22 2k7nA17 PHE 92 HZ -0.10 0.01 -0.03 -0.04 7.32 7.16 2k7nA17 THR 93 H -0.05 -0.02 0.23 -0.55 8.28 7.89 2k7nA17 THR 93 HA -0.24 0.20 0.81 -0.75 4.39 4.39 2k7nA17 THR 93 HB -0.13 0.15 0.09 -0.04 4.32 4.39 2k7nA17 THR 93 HG23 -0.08 0.07 -0.13 -0.04 1.22 1.03 2k7nA17 GLY 94 H -0.13 -0.00 0.10 -0.55 8.43 7.85 2k7nA17 GLY 94 HA2 -0.44 0.15 0.37 -0.51 4.01 3.58 2k7nA17 GLY 94 HA3 -0.36 0.12 0.56 -0.51 4.01 3.82 2k7nA17 ALA 95 H 0.02 0.01 0.20 -0.55 8.40 8.08 2k7nA17 ALA 95 HA -0.00 0.22 0.47 -0.75 4.34 4.27 2k7nA17 ALA 95 HB3 0.05 0.02 -0.01 -0.04 1.41 1.43 2k7nA17 GLY 96 H -0.01 0.86 0.35 -0.55 8.43 9.08 2k7nA17 GLY 96 HA2 -0.03 0.03 0.31 -0.51 4.01 3.81 2k7nA17 GLY 96 HA3 -0.07 -0.01 1.02 -0.51 4.01 4.44 2k7nA17 ILE 97 H -0.02 0.15 0.21 -0.55 8.25 8.04 2k7nA17 ILE 97 HA -0.04 0.20 0.72 -0.75 4.18 4.31 2k7nA17 ILE 97 HB -0.03 -0.05 0.22 -0.04 1.89 1.99 2k7nA17 ILE 97 HG12 -0.03 0.01 0.09 -0.04 1.49 1.52 2k7nA17 ILE 97 HG13 -0.01 -0.02 0.10 -0.04 1.21 1.23 2k7nA17 ILE 97 HG23 -0.04 0.03 -0.06 -0.04 0.93 0.82 2k7nA17 ILE 97 HD13 -0.03 -0.03 -0.19 -0.04 0.88 0.59 2k7nA17 LEU 98 H -0.06 0.35 0.17 -0.55 8.37 8.29 2k7nA17 LEU 98 HA -0.09 0.17 0.75 -0.75 4.35 4.42 2k7nA17 LEU 98 HB2 -0.04 -0.04 -0.15 -0.04 1.64 1.37 2k7nA17 LEU 98 HB3 -0.04 -0.20 -0.05 -0.04 1.64 1.30 2k7nA17 LEU 98 HG -0.07 -0.02 -0.15 -0.04 1.64 1.36 2k7nA17 LEU 98 HD13 -0.05 0.03 -0.33 -0.04 0.93 0.54 2k7nA17 LEU 98 HD23 0.10 0.04 -0.13 -0.04 0.89 0.86 2k7nA17 ALA 99 H -0.42 0.85 0.43 -0.55 8.40 8.71 2k7nA17 ALA 99 HA -0.36 -0.13 1.00 -0.75 4.34 4.10 2k7nA17 ALA 99 HB3 -0.92 0.07 -0.09 -0.04 1.41 0.42 2k7nA17 MET 100 H -0.30 0.78 0.30 -0.55 8.47 8.71 2k7nA17 MET 100 HA 0.16 0.13 0.98 -0.75 4.52 5.03 2k7nA17 MET 100 HB2 0.53 -0.07 -0.02 -0.04 2.15 2.55 2k7nA17 MET 100 HB3 0.07 -0.03 0.05 -0.04 2.03 2.09 2k7nA17 MET 100 HG2 0.34 0.10 -0.15 -0.04 2.63 2.88 2k7nA17 MET 100 HG3 0.52 0.10 0.07 -0.04 2.56 3.20 2k7nA17 MET 100 HE3 0.44 -0.03 -0.10 -0.04 2.10 2.38 2k7nA17 ALA 101 H 0.26 0.57 -0.04 -0.55 8.40 8.63 2k7nA17 ALA 101 HA 0.28 0.16 0.72 -0.75 4.34 4.75 2k7nA17 ALA 101 HB3 0.16 -0.03 -0.23 -0.04 1.41 1.27 2k7nA17 ASN 102 H 0.38 0.28 0.16 -0.55 8.53 8.81 2k7nA17 ASN 102 HA 0.18 0.10 0.84 -0.75 4.76 5.12 2k7nA17 ASN 102 HB2 0.15 0.07 -0.29 -0.04 2.88 2.77 2k7nA17 ASN 102 HB3 0.22 -0.05 -0.24 -0.04 2.79 2.67 2k7nA17 ASN 102 HD21 0.06 -0.07 -0.51 -0.04 7.03 6.47 2k7nA17 ASN 102 HD22 -0.09 0.60 -0.03 -0.04 7.74 8.18 2k7nA17 ALA 103 H 0.12 0.60 0.28 -0.55 8.40 8.85 2k7nA17 ALA 103 HA 0.10 0.15 0.78 -0.75 4.34 4.61 2k7nA17 ALA 103 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 2k7nA17 GLY 104 H 0.08 0.12 0.06 -0.55 8.43 8.14 2k7nA17 GLY 104 HA2 0.01 0.26 0.54 -0.51 4.01 4.32 2k7nA17 GLY 104 HA3 0.03 0.00 0.29 -0.51 4.01 3.83 2k7nA17 PRO 105 HA 0.04 0.14 0.28 -0.51 4.44 4.39 2k7nA17 PRO 105 HB2 0.04 0.02 0.03 -0.04 2.28 2.34 2k7nA17 PRO 105 HB3 0.03 0.11 0.11 -0.04 2.02 2.22 2k7nA17 PRO 105 HG2 0.03 -0.03 0.11 -0.04 2.03 2.09 2k7nA17 PRO 105 HG3 0.02 0.11 0.10 -0.04 2.03 2.22 2k7nA17 PRO 105 HD2 0.02 0.11 0.22 -0.04 3.68 3.99 2k7nA17 PRO 105 HD3 0.00 0.23 0.17 -0.04 3.65 4.01 2k7nA17 ASP 106 H 0.05 0.15 -0.17 -0.55 8.40 7.88 2k7nA17 ASP 106 HA 0.10 0.18 0.26 -0.75 4.63 4.42 2k7nA17 ASP 106 HB2 0.06 0.24 -0.07 -0.04 2.71 2.90 2k7nA17 ASP 106 HB3 0.05 -0.09 0.00 -0.04 2.70 2.63 2k7nA17 THR 107 H 0.08 0.05 -0.70 -0.55 8.28 7.16 2k7nA17 THR 107 HA 0.09 0.24 0.40 -0.75 4.39 4.37 2k7nA17 THR 107 HB 0.07 -0.34 0.22 -0.04 4.32 4.23 2k7nA17 THR 107 HG23 0.06 0.03 -0.01 -0.04 1.22 1.26 2k7nA17 ASN 108 H 0.16 0.44 -0.87 -0.55 8.53 7.70 2k7nA17 ASN 108 HA 0.19 0.06 0.90 -0.75 4.76 5.16 2k7nA17 ASN 108 HB2 0.27 0.06 -0.05 -0.04 2.88 3.12 2k7nA17 ASN 108 HB3 0.20 0.01 -0.08 -0.04 2.79 2.87 2k7nA17 ASN 108 HD21 0.15 0.10 -0.05 -0.04 7.03 7.19 2k7nA17 ASN 108 HD22 0.16 0.64 0.12 -0.04 7.74 8.61 2k7nA17 GLY 109 H 0.20 0.24 0.21 -0.55 8.43 8.53 2k7nA17 GLY 109 HA2 0.21 0.24 0.87 -0.51 4.01 4.81 2k7nA17 GLY 109 HA3 0.14 0.20 0.39 -0.51 4.01 4.23 2k7nA17 SER 110 H 0.11 0.57 0.25 -0.55 8.46 8.84 2k7nA17 SER 110 HA 0.14 0.25 0.69 -0.75 4.49 4.81 2k7nA17 SER 110 HB2 0.01 -0.04 -0.08 -0.04 3.95 3.80 2k7nA17 SER 110 HB3 0.03 -0.24 0.19 -0.04 3.93 3.87 2k7nA17 GLN 111 H 0.16 0.14 -0.18 -0.55 8.47 8.05 2k7nA17 GLN 111 HA 0.11 0.14 0.83 -0.75 4.36 4.69 2k7nA17 GLN 111 HB2 0.13 0.12 -0.04 -0.04 2.15 2.32 2k7nA17 GLN 111 HB3 0.05 0.08 -0.05 -0.04 2.02 2.05 2k7nA17 GLN 111 HG2 0.05 -0.11 -0.17 -0.04 2.40 2.13 2k7nA17 GLN 111 HG3 0.09 -0.12 -0.14 -0.04 2.39 2.17 2k7nA17 GLN 111 HE21 0.07 -0.22 -0.39 -0.04 6.97 6.39 2k7nA17 GLN 111 HE22 0.07 0.44 -0.43 -0.04 7.69 7.73 2k7nA17 PHE 112 H -0.11 0.76 0.45 -0.55 8.34 8.89 2k7nA17 PHE 112 HA 0.06 -0.02 0.88 -0.75 4.62 4.79 2k7nA17 PHE 112 HB2 -0.12 0.12 0.16 -0.04 3.15 3.27 2k7nA17 PHE 112 HB3 -0.16 0.02 -0.13 -0.04 3.06 2.76 2k7nA17 PHE 112 HD2 0.06 0.01 -0.14 -0.04 7.28 7.18 2k7nA17 PHE 112 HE2 0.11 -0.03 -0.17 -0.04 7.38 7.25 2k7nA17 PHE 112 HZ -0.09 -0.01 -0.17 -0.04 7.32 7.01 2k7nA17 PHE 113 H -0.05 0.75 0.26 -0.55 8.34 8.75 2k7nA17 PHE 113 HA -0.09 0.24 0.72 -0.75 4.62 4.74 2k7nA17 PHE 113 HB2 -0.02 -0.02 -0.32 -0.04 3.15 2.76 2k7nA17 PHE 113 HB3 -0.08 -0.01 -0.19 -0.04 3.06 2.74 2k7nA17 PHE 113 HD2 -0.02 -0.04 -0.54 -0.04 7.28 6.64 2k7nA17 PHE 113 HE2 -0.01 0.11 -0.25 -0.04 7.38 7.19 2k7nA17 PHE 113 HZ 0.06 0.06 -0.19 -0.04 7.32 7.21 2k7nA17 VAL 114 H 0.19 0.54 0.28 -0.55 8.24 8.70 2k7nA17 VAL 114 HA -0.01 0.37 1.00 -0.75 4.13 4.74 2k7nA17 VAL 114 HB 0.07 -0.01 -0.01 -0.04 2.12 2.14 2k7nA17 VAL 114 HG13 0.02 0.01 -0.26 -0.04 0.97 0.69 2k7nA17 VAL 114 HG23 0.15 0.02 -0.15 -0.04 0.95 0.93 2k7nA17 THR 115 H 0.03 0.44 0.25 -0.55 8.28 8.46 2k7nA17 THR 115 HA 0.17 0.16 1.05 -0.75 4.39 5.01 2k7nA17 THR 115 HB 0.04 0.31 0.26 -0.04 4.32 4.89 2k7nA17 THR 115 HG23 0.20 0.03 0.02 -0.04 1.22 1.43 2k7nA17 LEU 116 H 0.09 0.47 -0.16 -0.55 8.37 8.23 2k7nA17 LEU 116 HA 0.03 -0.02 0.52 -0.75 4.35 4.13 2k7nA17 LEU 116 HB2 0.08 -0.03 -0.41 -0.04 1.64 1.24 2k7nA17 LEU 116 HB3 0.05 0.02 -0.01 -0.04 1.64 1.66 2k7nA17 LEU 116 HG 0.07 -0.02 -0.24 -0.04 1.64 1.41 2k7nA17 LEU 116 HD13 0.04 0.00 0.03 -0.04 0.93 0.97 2k7nA17 LEU 116 HD23 0.01 -0.00 -0.22 -0.04 0.89 0.64 2k7nA17 ALA 117 H -0.00 0.27 -0.16 -0.55 8.40 7.96 2k7nA17 ALA 117 HA 0.03 0.02 0.49 -0.75 4.34 4.12 2k7nA17 ALA 117 HB3 -0.04 0.08 -0.01 -0.04 1.41 1.40 2k7nA17 PRO 118 HA -0.05 0.02 0.48 -0.51 4.44 4.37 2k7nA17 PRO 118 HB2 0.20 0.04 -0.13 -0.04 2.28 2.35 2k7nA17 PRO 118 HB3 0.05 -0.05 -0.24 -0.04 2.02 1.73 2k7nA17 PRO 118 HG2 -0.02 0.05 0.07 -0.04 2.03 2.10 2k7nA17 PRO 118 HG3 0.08 0.07 -0.08 -0.04 2.03 2.06 2k7nA17 PRO 118 HD2 0.04 0.31 0.21 -0.04 3.68 4.20 2k7nA17 PRO 118 HD3 0.07 -0.09 -0.07 -0.04 3.65 3.52 2k7nA17 THR 119 H -0.21 0.14 0.28 -0.55 8.28 7.94 2k7nA17 THR 119 HA -1.25 0.19 0.83 -0.75 4.39 3.40 2k7nA17 THR 119 HB -0.55 -0.17 0.00 -0.04 4.32 3.57 2k7nA17 THR 119 HG23 -0.17 0.09 -0.10 -0.04 1.22 1.00 2k7nA17 GLN 120 H -1.39 0.16 0.21 -0.55 8.47 6.90 2k7nA17 GLN 120 HA -0.31 0.18 0.80 -0.75 4.36 4.29 2k7nA17 GLN 120 HB2 -0.26 0.04 0.17 -0.04 2.15 2.06 2k7nA17 GLN 120 HB3 -1.33 0.06 -0.09 -0.04 2.02 0.62 2k7nA17 GLN 120 HG2 -0.26 0.01 -0.16 -0.04 2.40 1.95 2k7nA17 GLN 120 HG3 -0.48 0.06 -0.03 -0.04 2.39 1.90 2k7nA17 GLN 120 HE21 -1.27 0.03 -0.10 -0.04 6.97 5.59 2k7nA17 GLN 120 HE22 -1.02 0.12 0.03 -0.04 7.69 6.77 2k7nA17 TRP 121 H -0.98 0.01 0.15 -0.55 7.97 6.60 2k7nA17 TRP 121 HA -0.04 0.24 0.63 -0.75 4.62 4.70 2k7nA17 TRP 121 HB2 0.00 0.07 0.13 -0.04 3.23 3.39 2k7nA17 TRP 121 HB3 -0.04 0.06 0.07 -0.04 3.23 3.27 2k7nA17 TRP 121 HD1 0.03 0.04 -0.34 -0.04 7.22 6.91 2k7nA17 TRP 121 HE1 -0.10 0.04 -0.08 -0.04 10.20 10.02 2k7nA17 TRP 121 HE3 -0.06 0.02 0.01 -0.04 7.59 7.52 2k7nA17 TRP 121 HZ2 -1.07 0.04 -0.06 -0.04 7.44 6.31 2k7nA17 TRP 121 HZ3 -0.05 0.04 -0.00 -0.04 7.13 7.07 2k7nA17 TRP 121 HH2 -0.16 0.07 -0.02 -0.04 7.19 7.04 2k7nA17 LEU 122 H 0.08 0.01 -0.32 -0.55 8.37 7.59 2k7nA17 LEU 122 HA 0.20 0.29 0.84 -0.75 4.35 4.93 2k7nA17 LEU 122 HB2 0.40 0.03 0.07 -0.04 1.64 2.10 2k7nA17 LEU 122 HB3 0.42 0.10 -0.16 -0.04 1.64 1.96 2k7nA17 LEU 122 HG 0.24 -0.20 -0.13 -0.04 1.64 1.52 2k7nA17 LEU 122 HD13 0.30 0.03 -0.28 -0.04 0.93 0.95 2k7nA17 LEU 122 HD23 0.39 0.02 -0.12 -0.04 0.89 1.14 2k7nA17 ASP 123 H 0.05 0.13 -0.17 -0.55 8.40 7.86 2k7nA17 ASP 123 HA 0.05 0.18 0.34 -0.75 4.63 4.44 2k7nA17 ASP 123 HB2 0.00 0.07 0.04 -0.04 2.71 2.78 2k7nA17 ASP 123 HB3 -0.01 0.05 0.07 -0.04 2.70 2.77 2k7nA17 GLY 124 H 0.04 0.06 -0.41 -0.55 8.43 7.58 2k7nA17 GLY 124 HA2 0.01 0.21 0.67 -0.51 4.01 4.38 2k7nA17 GLY 124 HA3 0.01 0.04 0.21 -0.51 4.01 3.76 2k7nA17 LYS 125 H 0.03 0.25 -0.66 -0.55 8.42 7.48 2k7nA17 LYS 125 HA -0.12 0.19 0.81 -0.75 4.32 4.45 2k7nA17 LYS 125 HB2 -0.06 0.02 0.04 -0.04 1.87 1.83 2k7nA17 LYS 125 HB3 -0.26 0.02 -0.01 -0.04 1.79 1.50 2k7nA17 LYS 125 HG2 0.05 -0.23 -0.19 -0.04 1.46 1.05 2k7nA17 LYS 125 HG3 0.04 0.08 0.02 -0.04 1.46 1.56 2k7nA17 LYS 125 HD2 -0.02 0.14 -0.54 -0.04 1.69 1.23 2k7nA17 LYS 125 HD3 0.02 0.00 -0.14 -0.04 1.68 1.51 2k7nA17 LYS 125 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.89 2k7nA17 LYS 125 HE3 -0.08 0.02 -0.00 -0.04 2.99 2.88 2k7nA17 HIS 126 H 0.09 0.62 0.10 -0.55 8.41 8.67 2k7nA17 HIS 126 HA 0.11 0.11 0.72 -0.75 4.63 4.82 2k7nA17 HIS 126 HB2 0.36 -0.08 0.03 -0.04 3.26 3.52 2k7nA17 HIS 126 HB3 0.41 0.34 0.07 -0.04 3.20 3.97 2k7nA17 HIS 126 HD2 0.04 -0.07 -0.10 -0.04 6.97 6.79 2k7nA17 HIS 126 HE1 0.00 0.19 0.03 -0.04 7.75 7.93 2k7nA17 THR 127 H 0.08 0.14 0.02 -0.55 8.28 7.97 2k7nA17 THR 127 HA -0.07 0.12 0.42 -0.75 4.39 4.10 2k7nA17 THR 127 HB 0.00 -0.05 -0.21 -0.04 4.32 4.02 2k7nA17 THR 127 HG23 -0.30 -0.01 -0.12 -0.04 1.22 0.75 2k7nA17 ILE 128 H -0.26 0.18 0.18 -0.55 8.25 7.79 2k7nA17 ILE 128 HA -0.47 0.03 1.06 -0.75 4.18 4.06 2k7nA17 ILE 128 HB -0.15 -0.05 0.15 -0.04 1.89 1.80 2k7nA17 ILE 128 HG12 -0.14 0.03 -0.23 -0.04 1.49 1.11 2k7nA17 ILE 128 HG13 -0.07 0.13 -0.11 -0.04 1.21 1.11 2k7nA17 ILE 128 HG23 -0.21 -0.01 -0.18 -0.04 0.93 0.48 2k7nA17 ILE 128 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.72 2k7nA17 PHE 129 H -0.40 0.23 0.15 -0.55 8.34 7.77 2k7nA17 PHE 129 HA -1.77 0.06 0.53 -0.75 4.62 2.68 2k7nA17 PHE 129 HB2 -0.12 -0.19 0.26 -0.04 3.15 3.06 2k7nA17 PHE 129 HB3 -0.20 0.14 0.19 -0.04 3.06 3.15 2k7nA17 PHE 129 HD2 0.08 0.07 -0.03 -0.04 7.28 7.36 2k7nA17 PHE 129 HE2 0.28 0.05 -0.07 -0.04 7.38 7.60 2k7nA17 PHE 129 HZ 0.15 0.05 -0.06 -0.04 7.32 7.42 2k7nA17 GLY 130 H -0.46 0.25 0.24 -0.55 8.43 7.92 2k7nA17 GLY 130 HA2 0.07 0.16 0.72 -0.51 4.01 4.45 2k7nA17 GLY 130 HA3 -0.01 0.00 0.37 -0.51 4.01 3.86 2k7nA17 ARG 131 H -0.01 0.84 0.37 -0.55 8.46 9.11 2k7nA17 ARG 131 HA -0.02 0.17 0.94 -0.75 4.34 4.67 2k7nA17 ARG 131 HB2 -0.06 -0.04 0.09 -0.04 1.90 1.85 2k7nA17 ARG 131 HB3 -0.07 0.07 0.04 -0.04 1.80 1.81 2k7nA17 ARG 131 HG2 0.13 -0.01 -0.03 -0.04 1.67 1.72 2k7nA17 ARG 131 HG3 0.19 0.09 -0.27 -0.04 1.67 1.64 2k7nA17 ARG 131 HD2 0.00 -0.02 -0.39 -0.04 3.22 2.77 2k7nA17 ARG 131 HD3 -0.29 0.02 -0.10 -0.04 3.22 2.81 2k7nA17 VAL 132 H -0.09 0.35 0.26 -0.55 8.24 8.21 2k7nA17 VAL 132 HA -0.04 0.21 1.01 -0.75 4.13 4.57 2k7nA17 VAL 132 HB -0.03 0.02 0.06 -0.04 2.12 2.13 2k7nA17 VAL 132 HG13 -0.08 0.03 0.20 -0.04 0.97 1.07 2k7nA17 VAL 132 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.78 2k7nA17 CYS 133 H -0.01 1.01 0.37 -0.55 8.50 9.32 2k7nA17 CYS 133 HA -0.04 0.01 0.95 -0.75 4.58 4.74 2k7nA17 CYS 133 HB2 0.00 0.06 -0.30 -0.04 2.97 2.69 2k7nA17 CYS 133 HB3 0.03 0.04 -0.15 -0.04 2.97 2.85 2k7nA17 GLN 134 H 0.00 0.43 -0.25 -0.55 8.47 8.10 2k7nA17 GLN 134 HA 0.01 -0.18 0.24 -0.75 4.36 3.68 2k7nA17 GLN 134 HB2 0.01 0.05 0.15 -0.04 2.15 2.32 2k7nA17 GLN 134 HB3 0.02 0.05 -0.02 -0.04 2.02 2.03 2k7nA17 GLN 134 HG2 0.03 -0.02 -0.37 -0.04 2.40 2.00 2k7nA17 GLN 134 HG3 0.02 0.12 -0.10 -0.04 2.39 2.40 2k7nA17 GLN 134 HE21 0.01 -0.02 0.04 -0.04 6.97 6.96 2k7nA17 GLN 134 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.63 2k7nA17 GLY 135 H -0.00 -0.07 -0.55 -0.55 8.43 7.26 2k7nA17 GLY 135 HA2 0.02 0.13 0.51 -0.51 4.01 4.15 2k7nA17 GLY 135 HA3 0.03 0.10 0.56 -0.51 4.01 4.18 2k7nA17 ILE 136 H -0.00 0.05 0.09 -0.55 8.25 7.83 2k7nA17 ILE 136 HA -0.01 0.23 0.60 -0.75 4.18 4.25 2k7nA17 ILE 136 HB -0.04 -0.06 -0.32 -0.04 1.89 1.43 2k7nA17 ILE 136 HG12 -0.03 0.09 -0.09 -0.04 1.49 1.42 2k7nA17 ILE 136 HG13 -0.01 -0.00 -0.17 -0.04 1.21 0.98 2k7nA17 ILE 136 HG23 -0.01 0.09 -0.01 -0.04 0.93 0.95 2k7nA17 ILE 136 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.78 2k7nA17 GLY 137 H 0.00 0.03 0.03 -0.55 8.43 7.95 2k7nA17 GLY 137 HA2 -0.00 0.12 0.35 -0.51 4.01 3.98 2k7nA17 GLY 137 HA3 0.00 0.15 0.28 -0.51 4.01 3.93 2k7nA17 MET 138 H 0.00 0.04 -0.45 -0.55 8.47 7.52 2k7nA17 MET 138 HA -0.00 0.16 0.36 -0.75 4.52 4.29 2k7nA17 MET 138 HB2 0.01 0.07 -0.08 -0.04 2.15 2.11 2k7nA17 MET 138 HB3 0.01 0.03 -0.16 -0.04 2.03 1.87 2k7nA17 MET 138 HG2 0.02 -0.07 0.01 -0.04 2.63 2.55 2k7nA17 MET 138 HG3 0.03 -0.11 0.04 -0.04 2.56 2.48 2k7nA17 MET 138 HE3 0.02 0.00 -0.06 -0.04 2.10 2.02 2k7nA17 VAL 139 H -0.01 0.20 -0.27 -0.55 8.24 7.61 2k7nA17 VAL 139 HA -0.09 0.07 0.25 -0.75 4.13 3.60 2k7nA17 VAL 139 HB -0.01 0.08 0.06 -0.04 2.12 2.20 2k7nA17 VAL 139 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 2k7nA17 VAL 139 HG23 0.00 0.04 0.03 -0.04 0.95 0.98 2k7nA17 ASN 140 H -0.01 0.26 -0.70 -0.55 8.53 7.53 2k7nA17 ASN 140 HA -0.00 0.05 0.38 -0.75 4.76 4.43 2k7nA17 ASN 140 HB2 0.00 -0.09 0.03 -0.04 2.88 2.79 2k7nA17 ASN 140 HB3 -0.00 0.12 0.17 -0.04 2.79 3.04 2k7nA17 ASN 140 HD21 -0.00 0.08 0.02 -0.04 7.03 7.09 2k7nA17 ASN 140 HD22 0.00 0.01 -0.09 -0.04 7.74 7.62 2k7nA17 ARG 141 H -0.01 0.52 0.02 -0.55 8.46 8.44 2k7nA17 ARG 141 HA -0.01 0.07 0.39 -0.75 4.34 4.04 2k7nA17 ARG 141 HB2 -0.00 0.01 0.08 -0.04 1.90 1.94 2k7nA17 ARG 141 HB3 -0.00 -0.02 0.09 -0.04 1.80 1.82 2k7nA17 ARG 141 HG2 -0.00 -0.06 -0.01 -0.04 1.67 1.56 2k7nA17 ARG 141 HG3 -0.01 0.16 0.28 -0.04 1.67 2.06 2k7nA17 ARG 141 HD2 -0.00 -0.07 -0.07 -0.04 3.22 3.03 2k7nA17 ARG 141 HD3 -0.02 0.10 -0.31 -0.04 3.22 2.95 2k7nA17 VAL 142 H -0.04 0.39 -0.46 -0.55 8.24 7.57 2k7nA17 VAL 142 HA -0.04 0.14 0.67 -0.75 4.13 4.14 2k7nA17 VAL 142 HB -0.13 -0.02 -0.06 -0.04 2.12 1.87 2k7nA17 VAL 142 HG13 -0.21 -0.00 -0.15 -0.04 0.97 0.57 2k7nA17 VAL 142 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 2k7nA17 GLY 143 H -0.05 0.31 -0.32 -0.55 8.43 7.83 2k7nA17 GLY 143 HA2 -0.05 0.12 0.49 -0.51 4.01 4.06 2k7nA17 GLY 143 HA3 -0.03 -0.01 0.30 -0.51 4.01 3.76 2k7nA17 MET 144 H -0.02 0.15 -0.49 -0.55 8.47 7.56 2k7nA17 MET 144 HA 0.01 0.07 0.76 -0.75 4.52 4.60 2k7nA17 MET 144 HB2 0.00 -0.04 0.07 -0.04 2.15 2.14 2k7nA17 MET 144 HB3 0.00 0.01 0.02 -0.04 2.03 2.03 2k7nA17 MET 144 HG2 -0.01 -0.03 0.10 -0.04 2.63 2.65 2k7nA17 MET 144 HG3 -0.00 0.05 -0.25 -0.04 2.56 2.31 2k7nA17 MET 144 HE3 0.00 -0.02 -0.15 -0.04 2.10 1.88 2k7nA17 VAL 145 H -0.02 0.13 -0.44 -0.55 8.24 7.37 2k7nA17 VAL 145 HA -0.00 0.02 0.55 -0.75 4.13 3.95 2k7nA17 VAL 145 HB -0.00 -0.05 -0.09 -0.04 2.12 1.93 2k7nA17 VAL 145 HG13 -0.01 0.06 0.04 -0.04 0.97 1.03 2k7nA17 VAL 145 HG23 -0.02 0.07 -0.07 -0.04 0.95 0.88 2k7nA17 GLU 146 H -0.00 0.09 0.19 -0.55 8.60 8.33 2k7nA17 GLU 146 HA -0.01 0.25 0.94 -0.75 4.29 4.73 2k7nA17 GLU 146 HB2 -0.01 -0.02 0.00 -0.04 2.09 2.02 2k7nA17 GLU 146 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.98 2k7nA17 GLU 146 HG2 -0.00 0.09 0.10 -0.04 2.34 2.50 2k7nA17 GLU 146 HG3 -0.00 -0.13 0.18 -0.04 2.34 2.35 2k7nA17 THR 147 H -0.00 0.13 0.24 -0.55 8.28 8.10 2k7nA17 THR 147 HA -0.00 0.10 0.92 -0.75 4.39 4.65 2k7nA17 THR 147 HB -0.00 0.30 0.11 -0.04 4.32 4.68 2k7nA17 THR 147 HG23 -0.01 -0.06 -0.41 -0.04 1.22 0.71 2k7nA17 ASN 148 H 0.00 0.58 0.22 -0.55 8.53 8.79 2k7nA17 ASN 148 HA 0.00 0.18 0.83 -0.75 4.76 5.01 2k7nA17 ASN 148 HB2 0.00 -0.02 0.19 -0.04 2.88 3.01 2k7nA17 ASN 148 HB3 0.00 0.06 0.04 -0.04 2.79 2.86 2k7nA17 ASN 148 HD21 0.00 0.03 0.11 -0.04 7.03 7.14 2k7nA17 ASN 148 HD22 0.00 0.01 0.05 -0.04 7.74 7.76 2k7nA17 SER 149 H 0.00 0.10 0.16 -0.55 8.46 8.17 2k7nA17 SER 149 HA 0.00 0.09 0.45 -0.75 4.49 4.28 2k7nA17 SER 149 HB2 0.00 0.01 0.15 -0.04 3.95 4.07 2k7nA17 SER 149 HB3 0.00 -0.04 0.10 -0.04 3.93 3.94 2k7nA17 GLN 150 H 0.00 -0.04 -0.21 -0.55 8.47 7.68 2k7nA17 GLN 150 HA -0.00 0.19 0.72 -0.75 4.36 4.51 2k7nA17 GLN 150 HB2 -0.00 -0.00 -0.04 -0.04 2.15 2.07 2k7nA17 GLN 150 HB3 -0.00 -0.02 0.03 -0.04 2.02 1.99 2k7nA17 GLN 150 HG2 0.00 -0.07 -0.06 -0.04 2.40 2.23 2k7nA17 GLN 150 HG3 0.00 0.03 -0.02 -0.04 2.39 2.36 2k7nA17 GLN 150 HE21 0.00 -0.03 -0.08 -0.04 6.97 6.81 2k7nA17 GLN 150 HE22 -0.00 0.03 -0.06 -0.04 7.69 7.62 2k7nA17 ASP 151 H -0.00 0.13 0.04 -0.55 8.40 8.02 2k7nA17 ASP 151 HA -0.00 0.18 0.51 -0.75 4.63 4.56 2k7nA17 ASP 151 HB2 -0.00 0.01 0.10 -0.04 2.71 2.78 2k7nA17 ASP 151 HB3 -0.01 -0.02 0.21 -0.04 2.70 2.85 2k7nA17 ARG 152 H -0.00 0.64 -0.28 -0.55 8.46 8.27 2k7nA17 ARG 152 HA -0.01 0.17 0.55 -0.75 4.34 4.30 2k7nA17 ARG 152 HB2 -0.00 0.08 0.07 -0.04 1.90 2.00 2k7nA17 ARG 152 HB3 -0.00 0.04 -0.11 -0.04 1.80 1.69 2k7nA17 ARG 152 HG2 -0.00 -0.16 -0.24 -0.04 1.67 1.24 2k7nA17 ARG 152 HG3 0.00 0.07 -0.15 -0.04 1.67 1.55 2k7nA17 ARG 152 HD2 0.00 -0.05 -0.06 -0.04 3.22 3.07 2k7nA17 ARG 152 HD3 0.00 0.06 -0.05 -0.04 3.22 3.19 2k7nA17 PRO 153 HA -0.00 0.52 0.71 -0.51 4.44 5.15 2k7nA17 PRO 153 HB2 0.00 -0.11 0.09 -0.04 2.28 2.22 2k7nA17 PRO 153 HB3 -0.00 0.17 0.20 -0.04 2.02 2.35 2k7nA17 PRO 153 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 2k7nA17 PRO 153 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 2k7nA17 PRO 153 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 2k7nA17 PRO 153 HD3 -0.01 0.15 0.22 -0.04 3.65 3.97 2k7nA17 VAL 154 H 0.00 0.42 -0.11 -0.55 8.24 8.00 2k7nA17 VAL 154 HA 0.01 0.18 0.76 -0.75 4.13 4.33 2k7nA17 VAL 154 HB 0.01 -0.04 -0.21 -0.04 2.12 1.84 2k7nA17 VAL 154 HG13 0.00 0.02 -0.33 -0.04 0.97 0.62 2k7nA17 VAL 154 HG23 0.01 0.00 0.03 -0.04 0.95 0.96 2k7nA17 ASP 155 H 0.02 0.10 -0.56 -0.55 8.40 7.41 2k7nA17 ASP 155 HA 0.02 0.12 0.15 -0.75 4.63 4.17 2k7nA17 ASP 155 HB2 0.04 0.03 0.04 -0.04 2.71 2.77 2k7nA17 ASP 155 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 2k7nA17 ASP 156 H 0.04 0.03 -0.62 -0.55 8.40 7.29 2k7nA17 ASP 156 HA 0.08 0.15 0.42 -0.75 4.63 4.52 2k7nA17 ASP 156 HB2 0.04 -0.02 0.03 -0.04 2.71 2.72 2k7nA17 ASP 156 HB3 0.04 -0.01 0.14 -0.04 2.70 2.82 2k7nA17 VAL 157 H 0.13 0.63 0.39 -0.55 8.24 8.84 2k7nA17 VAL 157 HA 0.11 0.13 0.92 -0.75 4.13 4.53 2k7nA17 VAL 157 HB 0.36 -0.02 0.06 -0.04 2.12 2.48 2k7nA17 VAL 157 HG13 0.20 -0.02 -0.06 -0.04 0.97 1.05 2k7nA17 VAL 157 HG23 0.03 0.04 -0.20 -0.04 0.95 0.78 2k7nA17 LYS 158 H 0.11 0.09 0.21 -0.55 8.42 8.27 2k7nA17 LYS 158 HA -0.07 0.22 1.05 -0.75 4.32 4.76 2k7nA17 LYS 158 HB2 0.02 -0.08 -0.08 -0.04 1.87 1.69 2k7nA17 LYS 158 HB3 -0.02 0.19 -0.10 -0.04 1.79 1.82 2k7nA17 LYS 158 HG2 0.00 0.05 -0.15 -0.04 1.46 1.33 2k7nA17 LYS 158 HG3 -0.00 0.04 -0.34 -0.04 1.46 1.12 2k7nA17 LYS 158 HD2 0.05 -0.20 -0.36 -0.04 1.69 1.14 2k7nA17 LYS 158 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.60 2k7nA17 LYS 158 HE2 0.03 -0.03 -0.22 -0.04 2.99 2.74 2k7nA17 LYS 158 HE3 0.03 0.13 -0.08 -0.04 2.99 3.03 2k7nA17 ILE 159 H -0.12 0.85 0.22 -0.55 8.25 8.64 2k7nA17 ILE 159 HA 0.03 -0.00 0.82 -0.75 4.18 4.27 2k7nA17 ILE 159 HB -0.05 0.18 0.19 -0.04 1.89 2.17 2k7nA17 ILE 159 HG12 0.03 -0.04 -0.12 -0.04 1.49 1.32 2k7nA17 ILE 159 HG13 0.02 -0.05 -0.18 -0.04 1.21 0.96 2k7nA17 ILE 159 HG23 -0.04 -0.05 -0.35 -0.04 0.93 0.45 2k7nA17 ILE 159 HD13 -0.60 -0.04 -0.27 -0.04 0.88 -0.07 2k7nA17 ILE 160 H 0.03 0.22 0.23 -0.55 8.25 8.19 2k7nA17 ILE 160 HA 0.00 0.06 0.33 -0.75 4.18 3.81 2k7nA17 ILE 160 HB 0.04 0.10 0.06 -0.04 1.89 2.05 2k7nA17 ILE 160 HG12 0.05 -0.14 -0.11 -0.04 1.49 1.24 2k7nA17 ILE 160 HG13 0.04 0.04 -0.22 -0.04 1.21 1.03 2k7nA17 ILE 160 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 2k7nA17 ILE 160 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.74 2k7nA17 LYS 161 H -0.01 0.51 0.16 -0.55 8.42 8.53 2k7nA17 LYS 161 HA -0.17 0.18 0.70 -0.75 4.32 4.28 2k7nA17 LYS 161 HB2 0.16 -0.01 -0.01 -0.04 1.87 1.97 2k7nA17 LYS 161 HB3 0.09 0.11 -0.04 -0.04 1.79 1.91 2k7nA17 LYS 161 HG2 0.11 -0.11 0.15 -0.04 1.46 1.56 2k7nA17 LYS 161 HG3 0.23 -0.01 -0.04 -0.04 1.46 1.61 2k7nA17 LYS 161 HD2 0.06 -0.11 -0.26 -0.04 1.69 1.33 2k7nA17 LYS 161 HD3 0.10 -0.01 -0.04 -0.04 1.68 1.69 2k7nA17 LYS 161 HE2 0.11 0.05 -0.09 -0.04 2.99 3.03 2k7nA17 LYS 161 HE3 0.07 0.01 -0.08 -0.04 2.99 2.95 2k7nA17 ALA 162 H -0.68 0.27 0.07 -0.55 8.40 7.51 2k7nA17 ALA 162 HA -0.50 0.30 1.10 -0.75 4.34 4.49 2k7nA17 ALA 162 HB3 -0.20 -0.03 -0.16 -0.04 1.41 0.98 2k7nA17 TYR 163 H -0.78 0.49 0.31 -0.55 8.29 7.75 2k7nA17 TYR 163 HA -0.12 0.25 0.79 -0.75 4.56 4.73 2k7nA17 TYR 163 HB2 -0.18 -0.06 -0.03 -0.04 3.06 2.74 2k7nA17 TYR 163 HB3 -0.01 0.09 0.09 -0.04 2.98 3.11 2k7nA17 TYR 163 HD2 -0.08 0.02 -0.06 -0.04 7.15 6.99 2k7nA17 TYR 163 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81 2k7nA17 PRO 164 HA 0.05 0.10 0.81 -0.51 4.44 4.89 2k7nA17 PRO 164 HB2 0.00 0.01 0.05 -0.04 2.28 2.31 2k7nA17 PRO 164 HB3 -0.00 0.11 0.17 -0.04 2.02 2.25 2k7nA17 PRO 164 HG2 0.04 0.00 0.15 -0.04 2.03 2.17 2k7nA17 PRO 164 HG3 -0.01 0.04 0.13 -0.04 2.03 2.15 2k7nA17 PRO 164 HD2 0.19 0.12 0.24 -0.04 3.68 4.19 2k7nA17 PRO 164 HD3 0.06 0.10 0.05 -0.04 3.65 3.82 2k7nA17 SER 165 H 0.13 0.64 0.28 -0.55 8.46 8.96 2k7nA17 SER 165 HA 0.16 0.14 0.90 -0.75 4.49 4.94 2k7nA17 SER 165 HB2 0.48 -0.02 -0.15 -0.04 3.95 4.22 2k7nA17 SER 165 HB3 0.16 -0.02 -0.17 -0.04 3.93 3.85 2k7nA17 GLY 166 H 0.03 0.09 0.09 -0.55 8.43 8.10 2k7nA17 GLY 166 HA2 0.03 0.19 0.75 -0.51 4.01 4.48 2k7nA17 GLY 166 HA3 0.02 0.02 0.31 -0.51 4.01 3.84 2k7nA17 GLY 167 H 0.03 0.20 0.07 -0.55 8.43 8.18 2k7nA17 GLY 167 HA2 0.05 0.19 0.90 -0.51 4.01 4.64 2k7nA17 GLY 167 HA3 0.06 0.04 0.26 -0.51 4.01 3.86 2k7nA17 GLY 168 H 0.02 0.24 -0.01 -0.55 8.43 8.13 2k7nA17 GLY 168 HA2 0.01 0.16 0.73 -0.51 4.01 4.41 2k7nA17 GLY 168 HA3 0.01 0.08 0.36 -0.51 4.01 3.95 2k7nA17 GLY 169 H 0.02 0.42 -0.17 -0.55 8.43 8.16 2k7nA17 GLY 169 HA2 0.02 0.15 0.48 -0.51 4.01 4.15 2k7nA17 GLY 169 HA3 0.03 0.05 0.28 -0.51 4.01 3.86 2k7nA17 SER 170 H 0.01 0.13 -0.73 -0.55 8.46 7.32 2k7nA17 SER 170 HA 0.01 0.17 0.77 -0.75 4.49 4.69 2k7nA17 SER 170 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 2k7nA17 SER 170 HB3 0.01 0.04 0.10 -0.04 3.93 4.03 2k7nA17 GLY 171 H 0.01 0.24 -0.33 -0.55 8.43 7.81 2k7nA17 GLY 171 HA2 0.01 0.20 0.77 -0.51 4.01 4.47 2k7nA17 GLY 171 HA3 0.01 0.05 0.23 -0.51 4.01 3.79 2k7nA17 GLY 172 H 0.01 0.16 0.06 -0.55 8.43 8.11 2k7nA17 GLY 172 HA2 0.01 0.07 0.31 -0.51 4.01 3.88 2k7nA17 GLY 172 HA3 0.01 0.14 0.99 -0.51 4.01 4.63 2k7nA17 GLY 173 H 0.01 0.02 0.15 -0.55 8.43 8.06 2k7nA17 GLY 173 HA2 0.01 0.33 0.94 -0.51 4.01 4.77 2k7nA17 GLY 173 HA3 0.01 0.04 0.21 -0.51 4.01 3.76 2k7nA17 SER 174 H 0.01 -0.05 0.10 -0.55 8.46 7.97 2k7nA17 SER 174 HA 0.01 0.06 0.35 -0.75 4.49 4.16 2k7nA17 SER 174 HB2 0.01 0.02 -0.12 -0.04 3.95 3.82 2k7nA17 SER 174 HB3 0.01 0.13 0.10 -0.04 3.93 4.13 2k7nA17 GLY 175 H 0.00 0.07 -0.07 -0.55 8.43 7.89 2k7nA17 GLY 175 HA2 0.00 0.01 0.36 -0.51 4.01 3.88 2k7nA17 GLY 175 HA3 0.00 0.19 0.62 -0.51 4.01 4.32 2k7nA17 GLY 176 H 0.01 0.45 -0.67 -0.55 8.43 7.67 2k7nA17 GLY 176 HA2 0.00 -0.02 0.17 -0.51 4.01 3.65 2k7nA17 GLY 176 HA3 0.00 0.12 0.63 -0.51 4.01 4.26 2k7nA17 GLY 177 H 0.01 0.60 0.22 -0.55 8.43 8.72 2k7nA17 GLY 177 HA2 0.01 0.06 0.70 -0.51 4.01 4.27 2k7nA17 GLY 177 HA3 0.01 0.06 0.39 -0.51 4.01 3.96 2k7nA17 SER 178 H 0.01 0.17 0.14 -0.55 8.46 8.23 2k7nA17 SER 178 HA 0.01 0.13 0.59 -0.75 4.49 4.46 2k7nA17 SER 178 HB2 0.01 -0.01 0.24 -0.04 3.95 4.14 2k7nA17 SER 178 HB3 0.01 -0.00 0.15 -0.04 3.93 4.04 2k7nA17 GLY 179 H 0.01 0.60 0.04 -0.55 8.43 8.53 2k7nA17 GLY 179 HA2 0.01 0.04 0.26 -0.51 4.01 3.81 2k7nA17 GLY 179 HA3 0.02 0.12 0.51 -0.51 4.01 4.15 2k7nA17 GLY 180 H 0.02 0.18 0.05 -0.55 8.43 8.14 2k7nA17 GLY 180 HA2 0.02 0.16 0.51 -0.51 4.01 4.19 2k7nA17 GLY 180 HA3 0.03 0.02 0.39 -0.51 4.01 3.94 2k7nA17 GLY 181 H 0.02 0.63 -0.17 -0.55 8.43 8.37 2k7nA17 GLY 181 HA2 0.03 0.08 0.68 -0.51 4.01 4.29 2k7nA17 GLY 181 HA3 0.02 0.07 0.24 -0.51 4.01 3.82 2k7nA17 SER 182 H 0.03 0.28 0.05 -0.55 8.46 8.28 2k7nA17 SER 182 HA 0.02 0.20 0.78 -0.75 4.49 4.73 2k7nA17 SER 182 HB2 0.03 0.01 -0.04 -0.04 3.95 3.91 2k7nA17 SER 182 HB3 0.03 -0.02 0.02 -0.04 3.93 3.92 2k7nA17 GLY 183 H 0.02 0.04 -0.10 -0.55 8.43 7.84 2k7nA17 GLY 183 HA2 0.01 0.09 0.27 -0.51 4.01 3.88 2k7nA17 GLY 183 HA3 0.01 0.10 0.61 -0.51 4.01 4.22 2k7nA17 ASP 184 H 0.01 0.17 0.16 -0.55 8.40 8.20 2k7nA17 ASP 184 HA 0.01 0.34 0.90 -0.75 4.63 5.13 2k7nA17 ASP 184 HB2 0.01 0.17 -0.15 -0.04 2.71 2.70 2k7nA17 ASP 184 HB3 -0.00 -0.35 0.08 -0.04 2.70 2.39 2k7nA17 GLY 185 H -0.02 0.07 0.15 -0.55 8.43 8.08 2k7nA17 GLY 185 HA2 -0.06 -0.14 0.44 -0.51 4.01 3.75 2k7nA17 GLY 185 HA3 -0.05 0.30 0.74 -0.51 4.01 4.49 2k7nA17 GLY 186 H -0.17 0.70 0.21 -0.55 8.43 8.62 2k7nA17 GLY 186 HA2 -0.10 0.01 0.73 -0.51 4.01 4.14 2k7nA17 GLY 186 HA3 -0.15 0.02 0.54 -0.51 4.01 3.91 2k7nA17 ALA 187 H -0.14 0.47 0.36 -0.55 8.40 8.54 2k7nA17 ALA 187 HA -0.19 0.13 0.49 -0.75 4.34 4.01 2k7nA17 ALA 187 HB3 -0.10 -0.02 -0.07 -0.04 1.41 1.18 2k7nA17 PHE 188 H 0.03 0.20 0.07 -0.55 8.34 8.09 2k7nA17 PHE 188 HA -0.03 0.23 0.86 -0.75 4.62 4.92 2k7nA17 PHE 188 HB2 -0.05 0.04 0.18 -0.04 3.15 3.28 2k7nA17 PHE 188 HB3 -0.07 -0.09 0.07 -0.04 3.06 2.94 2k7nA17 PHE 188 HD2 -0.06 -0.02 0.02 -0.04 7.28 7.18 2k7nA17 PHE 188 HE2 -0.05 0.00 -0.03 -0.04 7.38 7.26 2k7nA17 PHE 188 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.22 2k7nA17 PRO 189 HA 0.03 0.20 0.60 -0.51 4.44 4.76 2k7nA17 PRO 189 HB2 0.11 -0.03 0.06 -0.04 2.28 2.38 2k7nA17 PRO 189 HB3 0.04 -0.05 0.09 -0.04 2.02 2.05 2k7nA17 PRO 189 HG2 0.28 0.03 0.07 -0.04 2.03 2.37 2k7nA17 PRO 189 HG3 0.07 0.03 0.11 -0.04 2.03 2.20 2k7nA17 PRO 189 HD2 0.16 0.05 0.27 -0.04 3.68 4.11 2k7nA17 PRO 189 HD3 0.02 0.47 0.37 -0.04 3.65 4.47 2k7nA17 GLU 190 H 0.08 0.09 -0.23 -0.55 8.60 7.99 2k7nA17 GLU 190 HA 0.05 0.17 0.47 -0.75 4.29 4.22 2k7nA17 GLU 190 HB2 -0.12 -0.00 0.01 -0.04 2.09 1.93 2k7nA17 GLU 190 HB3 -0.20 0.08 0.05 -0.04 1.99 1.89 2k7nA17 GLU 190 HG2 -0.46 0.03 -0.04 -0.04 2.34 1.83 2k7nA17 GLU 190 HG3 -0.11 -0.06 0.01 -0.04 2.34 2.14 2k7nA17 ILE 191 H 0.01 0.07 -0.31 -0.55 8.25 7.46 2k7nA17 ILE 191 HA -0.16 0.14 0.43 -0.75 4.18 3.84 2k7nA17 ILE 191 HB -0.06 0.04 0.04 -0.04 1.89 1.87 2k7nA17 ILE 191 HG12 0.04 0.14 0.05 -0.04 1.49 1.69 2k7nA17 ILE 191 HG13 -0.01 -0.13 -0.14 -0.04 1.21 0.89 2k7nA17 ILE 191 HG23 -0.10 -0.02 -0.02 -0.04 0.93 0.75 2k7nA17 ILE 191 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 2k7nA17 HIS 192 H 0.10 0.05 -0.48 -0.55 8.41 7.54 2k7nA17 HIS 192 HA -0.12 0.04 0.14 -0.75 4.63 3.94 2k7nA17 HIS 192 HB2 -0.06 0.21 -0.20 -0.04 3.26 3.17 2k7nA17 HIS 192 HB3 -0.09 -0.05 0.14 -0.04 3.20 3.16 2k7nA17 HIS 192 HD2 -0.05 0.05 -0.03 -0.04 6.97 6.90 2k7nA17 HIS 192 HE1 -0.03 -0.03 -0.00 -0.04 7.75 7.64 2k7nA17 VAL 193 H -0.02 0.08 -0.24 -0.55 8.24 7.51 2k7nA17 VAL 193 HA -0.07 0.16 0.85 -0.75 4.13 4.31 2k7nA17 VAL 193 HB -0.02 0.14 -0.30 -0.04 2.12 1.89 2k7nA17 VAL 193 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.66 2k7nA17 VAL 193 HG23 -0.03 0.01 0.03 -0.04 0.95 0.93 2k7nA17 ALA 194 H -0.07 0.12 0.12 -0.55 8.40 8.03 2k7nA17 ALA 194 HA -0.16 0.11 0.46 -0.75 4.34 4.00 2k7nA17 ALA 194 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 2k7nA17 GLN 195 H -0.30 0.44 0.16 -0.55 8.47 8.23 2k7nA17 GLN 195 HA 0.03 0.02 0.50 -0.75 4.36 4.16 2k7nA17 GLN 195 HB2 0.01 0.13 0.04 -0.04 2.15 2.29 2k7nA17 GLN 195 HB3 -0.03 0.10 -0.22 -0.04 2.02 1.83 2k7nA17 GLN 195 HG2 0.03 0.05 -0.36 -0.04 2.40 2.08 2k7nA17 GLN 195 HG3 0.07 0.03 -0.05 -0.04 2.39 2.39 2k7nA17 GLN 195 HE21 -0.07 0.11 -0.02 -0.04 6.97 6.94 2k7nA17 GLN 195 HE22 0.01 -0.06 -0.02 -0.04 7.69 7.58 2k7nA17 TYR 196 H 0.18 0.24 0.13 -0.55 8.29 8.29 2k7nA17 TYR 196 HA -0.01 0.13 1.01 -0.75 4.56 4.94 2k7nA17 TYR 196 HB2 -0.00 0.11 0.07 -0.04 3.06 3.19 2k7nA17 TYR 196 HB3 -0.01 -0.33 0.11 -0.04 2.98 2.72 2k7nA17 TYR 196 HD2 -0.00 -0.15 -0.06 -0.04 7.15 6.90 2k7nA17 TYR 196 HE2 0.00 0.11 -0.24 -0.04 6.85 6.68 2k7nA17 PRO 197 HA 0.00 0.24 0.39 -0.51 4.44 4.56 2k7nA17 PRO 197 HB2 -0.01 0.04 0.08 -0.04 2.28 2.36 2k7nA17 PRO 197 HB3 -0.06 -0.01 0.13 -0.04 2.02 2.05 2k7nA17 PRO 197 HG2 0.05 -0.26 0.19 -0.04 2.03 1.97 2k7nA17 PRO 197 HG3 -0.01 0.27 0.12 -0.04 2.03 2.37 2k7nA17 PRO 197 HD2 0.16 -0.09 0.35 -0.04 3.68 4.06 2k7nA17 PRO 197 HD3 -0.02 0.29 0.31 -0.04 3.65 4.19 2k7nA17 LEU 198 H 0.05 -0.00 0.08 -0.55 8.37 7.96 2k7nA17 LEU 198 HA 0.03 0.34 0.70 -0.75 4.35 4.66 2k7nA17 LEU 198 HB2 0.01 0.09 0.18 -0.04 1.64 1.88 2k7nA17 LEU 198 HB3 0.01 0.07 -0.04 -0.04 1.64 1.63 2k7nA17 LEU 198 HG 0.02 -0.21 -0.03 -0.04 1.64 1.37 2k7nA17 LEU 198 HD13 0.01 0.04 -0.00 -0.04 0.93 0.93 2k7nA17 LEU 198 HD23 0.00 0.01 -0.14 -0.04 0.89 0.73 2k7nA17 ASP 199 H 0.10 0.05 -0.18 -0.55 8.40 7.83 2k7nA17 ASP 199 HA -0.11 0.02 0.26 -0.75 4.63 4.05 2k7nA17 ASP 199 HB2 -0.05 0.30 -0.05 -0.04 2.71 2.88 2k7nA17 ASP 199 HB3 -0.15 0.03 0.10 -0.04 2.70 2.63 2k7nA17 MET 200 H 0.04 -0.07 -0.62 -0.55 8.47 7.27 2k7nA17 MET 200 HA 0.00 0.16 0.35 -0.75 4.52 4.28 2k7nA17 MET 200 HB2 0.03 0.12 0.04 -0.04 2.15 2.30 2k7nA17 MET 200 HB3 0.02 0.05 0.04 -0.04 2.03 2.10 2k7nA17 MET 200 HG2 0.05 -0.28 0.05 -0.04 2.63 2.41 2k7nA17 MET 200 HG3 0.06 0.10 0.01 -0.04 2.56 2.69 2k7nA17 MET 200 HE3 0.02 0.04 -0.05 -0.04 2.10 2.07 2k7nA17 GLY 201 H 0.16 -0.13 -0.32 -0.55 8.43 7.59 2k7nA17 GLY 201 HA2 0.08 0.37 0.56 -0.51 4.01 4.52 2k7nA17 GLY 201 HA3 0.20 -0.12 0.31 -0.51 4.01 3.89 2k7nA17 ARG 202 H -0.10 0.33 -0.44 -0.55 8.46 7.69 2k7nA17 ARG 202 HA -0.03 0.23 0.88 -0.75 4.34 4.67 2k7nA17 ARG 202 HB2 -0.31 0.03 0.12 -0.04 1.90 1.71 2k7nA17 ARG 202 HB3 -1.19 -0.11 -0.05 -0.04 1.80 0.41 2k7nA17 ARG 202 HG2 -0.33 0.39 0.07 -0.04 1.67 1.75 2k7nA17 ARG 202 HG3 -0.24 0.03 -0.18 -0.04 1.67 1.24 2k7nA17 ARG 202 HD2 -1.20 -0.15 -0.01 -0.04 3.22 1.82 2k7nA17 ARG 202 HD3 -0.33 -0.00 -0.00 -0.04 3.22 2.84 2k7nA17 LYS 203 H -0.04 0.08 -0.22 -0.55 8.42 7.69 2k7nA17 LYS 203 HA -0.04 0.09 0.32 -0.75 4.32 3.94 2k7nA17 LYS 203 HB2 -0.03 -0.01 0.06 -0.04 1.87 1.85 2k7nA17 LYS 203 HB3 -0.00 0.23 0.15 -0.04 1.79 2.12 2k7nA17 LYS 203 HG2 0.00 0.02 0.04 -0.04 1.46 1.47 2k7nA17 LYS 203 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 2k7nA17 LYS 203 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2k7nA17 LYS 203 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 2k7nA17 LYS 203 HE2 0.01 0.20 0.13 -0.04 2.99 3.29 2k7nA17 LYS 203 HE3 0.02 0.02 0.02 -0.04 2.99 3.00