============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 28 1.040 1.027 29.868 24.713 -99.200 -91.000 TRP6 28 1.020 1.757 28.361 23.047 -99.200 -91.000 TYR 36 0.840 -8.059 21.749 25.347 -99.200 -91.000 TYR 42 0.840 -5.400 12.219 16.012 -99.200 -91.000 TRP 53 1.040 -2.819 6.776 18.511 -99.200 -91.000 TRP6 53 1.020 -0.669 7.754 18.514 -99.200 -91.000 PHE 54 1.000 -3.019 11.153 20.978 -99.200 -91.000 TRP 65 1.040 1.474 20.504 25.315 -99.200 -91.000 TRP6 65 1.020 -0.790 20.325 24.670 -99.200 -91.000 PHE 66 1.000 0.881 16.569 32.754 -99.200 -91.000 TRP 70 1.040 -1.913 2.688 27.073 -99.200 -91.000 TRP6 70 1.020 -2.863 4.769 27.650 -99.200 -91.000 TYR 71 0.840 2.812 0.082 18.019 -99.200 -91.000 HIS 73 0.900 4.885 -6.331 18.595 -99.200 -91.000 TYR 78 0.840 4.751 -4.166 25.132 -99.200 -91.000 PHE 80 1.000 6.541 2.261 24.799 -99.200 -91.000 PHE 84 1.000 4.545 17.577 23.336 -99.200 -91.000 TYR 90 0.840 3.823 25.702 18.284 -99.200 -91.000 TYR 110 0.840 18.114 15.868 18.557 -99.200 -91.000 HIS 120 0.900 12.198 11.351 3.078 -99.200 -91.000 PHE 121 1.000 6.550 15.115 10.639 -99.200 -91.000 TRP 125 1.040 6.759 21.983 12.136 -99.200 -91.000 TRP6 125 1.020 4.918 21.004 13.231 -99.200 -91.000 PHE 132 1.000 1.171 20.045 9.869 -99.200 -91.000 HIS 136 0.900 -3.395 19.766 11.852 -99.200 -91.000 TRP 145 1.040 10.267 9.178 15.483 -99.200 -91.000 TRP6 145 1.020 10.766 8.071 17.508 -99.200 -91.000 HIS 161 0.900 4.206 -6.347 30.120 -99.200 -91.000 HIS 170 0.900 -17.642 -4.037 30.021 -99.200 -91.000 HIS 171 0.900 -19.606 4.896 29.865 -99.200 -91.000 HIS 172 0.900 -22.422 -0.937 25.356 -99.200 -91.000 HIS 173 0.900 -22.479 8.238 22.262 -99.200 -91.000 HIS 174 0.900 -26.260 6.978 28.302 -99.200 -91.000 HIS 175 0.900 -29.073 8.128 19.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k07A18 MET 1 HA 0.01 -0.00 0.21 -0.75 4.52 3.98 2k07A18 MET 1 HB2 0.01 -0.06 0.10 -0.04 2.15 2.15 2k07A18 MET 1 HB3 0.01 0.01 -0.03 -0.04 2.03 1.97 2k07A18 MET 1 HG2 0.01 0.01 0.03 -0.04 2.63 2.64 2k07A18 MET 1 HG3 0.01 0.01 0.04 -0.04 2.56 2.57 2k07A18 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.08 2k07A18 ALA 2 H 0.01 0.23 0.05 -0.55 8.40 8.14 2k07A18 ALA 2 HA 0.01 0.13 0.69 -0.75 4.34 4.42 2k07A18 ALA 2 HB3 0.01 0.02 0.06 -0.04 1.41 1.45 2k07A18 ASP 3 H 0.01 0.29 0.21 -0.55 8.40 8.36 2k07A18 ASP 3 HA 0.02 0.01 0.36 -0.75 4.63 4.26 2k07A18 ASP 3 HB2 0.02 0.19 -0.23 -0.04 2.71 2.65 2k07A18 ASP 3 HB3 0.03 -0.07 0.20 -0.04 2.70 2.81 2k07A18 GLU 4 H 0.02 0.18 -0.42 -0.55 8.60 7.82 2k07A18 GLU 4 HA 0.02 0.14 0.33 -0.75 4.29 4.03 2k07A18 GLU 4 HB2 0.02 0.03 -0.02 -0.04 2.09 2.09 2k07A18 GLU 4 HB3 0.02 0.10 -0.06 -0.04 1.99 2.01 2k07A18 GLU 4 HG2 0.02 -0.09 -0.07 -0.04 2.34 2.15 2k07A18 GLU 4 HG3 0.02 0.00 -0.17 -0.04 2.34 2.15 2k07A18 ALA 5 H 0.03 0.04 -0.27 -0.55 8.40 7.65 2k07A18 ALA 5 HA 0.04 0.15 0.46 -0.75 4.34 4.24 2k07A18 ALA 5 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2k07A18 THR 6 H 0.04 0.04 -0.22 -0.55 8.28 7.59 2k07A18 THR 6 HA 0.06 0.07 0.33 -0.75 4.39 4.10 2k07A18 THR 6 HB 0.05 0.15 0.15 -0.04 4.32 4.63 2k07A18 THR 6 HG23 0.08 0.01 -0.03 -0.04 1.22 1.24 2k07A18 ARG 7 H 0.04 0.52 -0.09 -0.55 8.46 8.38 2k07A18 ARG 7 HA 0.05 0.05 0.37 -0.75 4.34 4.06 2k07A18 ARG 7 HB2 0.03 -0.01 0.05 -0.04 1.90 1.94 2k07A18 ARG 7 HB3 0.03 0.01 0.07 -0.04 1.80 1.87 2k07A18 ARG 7 HG2 0.02 -0.01 -0.02 -0.04 1.67 1.63 2k07A18 ARG 7 HG3 0.03 0.02 0.15 -0.04 1.67 1.84 2k07A18 ARG 7 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 2k07A18 ARG 7 HD3 0.03 0.13 -0.28 -0.04 3.22 3.06 2k07A18 ARG 8 H 0.04 0.28 -0.55 -0.55 8.46 7.68 2k07A18 ARG 8 HA 0.04 0.04 0.52 -0.75 4.34 4.19 2k07A18 ARG 8 HB2 0.04 0.05 0.12 -0.04 1.90 2.07 2k07A18 ARG 8 HB3 0.05 0.12 0.19 -0.04 1.80 2.12 2k07A18 ARG 8 HG2 0.06 0.01 -0.19 -0.04 1.67 1.51 2k07A18 ARG 8 HG3 0.04 -0.04 0.04 -0.04 1.67 1.67 2k07A18 ARG 8 HD2 0.04 -0.00 -0.03 -0.04 3.22 3.19 2k07A18 ARG 8 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 2k07A18 VAL 9 H 0.06 0.47 -0.12 -0.55 8.24 8.09 2k07A18 VAL 9 HA 0.07 0.04 0.38 -0.75 4.13 3.87 2k07A18 VAL 9 HB 0.06 0.14 0.15 -0.04 2.12 2.42 2k07A18 VAL 9 HG13 -0.04 -0.02 -0.12 -0.04 0.97 0.75 2k07A18 VAL 9 HG23 0.08 0.08 0.01 -0.04 0.95 1.09 2k07A18 VAL 10 H 0.07 0.39 -0.19 -0.55 8.24 7.96 2k07A18 VAL 10 HA 0.15 0.05 0.37 -0.75 4.13 3.94 2k07A18 VAL 10 HB 0.06 0.07 0.06 -0.04 2.12 2.27 2k07A18 VAL 10 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.90 2k07A18 VAL 10 HG23 0.12 0.05 0.02 -0.04 0.95 1.10 2k07A18 SER 11 H 0.05 0.26 -0.48 -0.55 8.46 7.74 2k07A18 SER 11 HA 0.04 0.03 0.30 -0.75 4.49 4.11 2k07A18 SER 11 HB2 0.04 0.10 0.13 -0.04 3.95 4.18 2k07A18 SER 11 HB3 0.04 0.06 0.15 -0.04 3.93 4.13 2k07A18 GLU 12 H 0.05 0.49 -0.16 -0.55 8.60 8.44 2k07A18 GLU 12 HA 0.04 0.07 0.50 -0.75 4.29 4.14 2k07A18 GLU 12 HB2 0.06 0.09 0.06 -0.04 2.09 2.26 2k07A18 GLU 12 HB3 0.06 -0.06 0.12 -0.04 1.99 2.06 2k07A18 GLU 12 HG2 0.04 -0.03 -0.02 -0.04 2.34 2.28 2k07A18 GLU 12 HG3 0.05 0.06 0.02 -0.04 2.34 2.43 2k07A18 ILE 13 H 0.03 0.22 -0.74 -0.55 8.25 7.22 2k07A18 ILE 13 HA -0.02 0.14 0.91 -0.75 4.18 4.46 2k07A18 ILE 13 HB -0.28 0.02 0.14 -0.04 1.89 1.73 2k07A18 ILE 13 HG12 -0.01 -0.01 -0.10 -0.04 1.49 1.33 2k07A18 ILE 13 HG13 -0.03 0.13 -0.16 -0.04 1.21 1.11 2k07A18 ILE 13 HG23 -0.52 -0.01 -0.07 -0.04 0.93 0.30 2k07A18 ILE 13 HD13 -0.35 -0.06 -0.10 -0.04 0.88 0.33 2k07A18 PRO 14 HA 0.05 0.05 0.29 -0.51 4.44 4.32 2k07A18 PRO 14 HB2 0.04 0.07 -0.06 -0.04 2.28 2.29 2k07A18 PRO 14 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 2k07A18 PRO 14 HG2 0.03 -0.06 -0.03 -0.04 2.03 1.94 2k07A18 PRO 14 HG3 0.03 0.01 0.01 -0.04 2.03 2.04 2k07A18 PRO 14 HD2 0.01 0.08 0.17 -0.04 3.68 3.91 2k07A18 PRO 14 HD3 0.03 0.19 -0.15 -0.04 3.65 3.68 2k07A18 VAL 15 H 0.03 0.05 0.17 -0.55 8.24 7.94 2k07A18 VAL 15 HA 0.03 0.19 0.68 -0.75 4.13 4.27 2k07A18 VAL 15 HB -0.03 0.06 0.16 -0.04 2.12 2.26 2k07A18 VAL 15 HG13 -0.07 0.02 0.01 -0.04 0.97 0.89 2k07A18 VAL 15 HG23 0.00 -0.03 -0.03 -0.04 0.95 0.85 2k07A18 LEU 16 H 0.00 0.38 0.17 -0.55 8.37 8.37 2k07A18 LEU 16 HA 0.03 0.11 0.73 -0.75 4.35 4.47 2k07A18 LEU 16 HB2 0.04 0.10 0.00 -0.04 1.64 1.74 2k07A18 LEU 16 HB3 0.05 -0.08 0.03 -0.04 1.64 1.60 2k07A18 LEU 16 HG 0.06 0.02 -0.22 -0.04 1.64 1.45 2k07A18 LEU 16 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.86 2k07A18 LEU 16 HD23 0.09 -0.03 0.01 -0.04 0.89 0.92 2k07A18 LYS 17 H 0.03 0.09 0.16 -0.55 8.42 8.15 2k07A18 LYS 17 HA 0.02 0.19 0.71 -0.75 4.32 4.48 2k07A18 LYS 17 HB2 0.02 -0.04 0.16 -0.04 1.87 1.97 2k07A18 LYS 17 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 2k07A18 LYS 17 HG2 0.02 -0.01 0.02 -0.04 1.46 1.44 2k07A18 LYS 17 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 2k07A18 LYS 17 HD2 0.01 0.02 -0.04 -0.04 1.69 1.65 2k07A18 LYS 17 HD3 0.02 0.01 -0.17 -0.04 1.68 1.50 2k07A18 LYS 17 HE2 0.02 -0.06 0.07 -0.04 2.99 2.98 2k07A18 LYS 17 HE3 0.02 -0.02 0.02 -0.04 2.99 2.96 2k07A18 THR 18 H 0.04 0.00 0.02 -0.55 8.28 7.80 2k07A18 THR 18 HA 0.05 0.13 0.60 -0.75 4.39 4.42 2k07A18 THR 18 HB 0.07 -0.01 -0.03 -0.04 4.32 4.30 2k07A18 THR 18 HG23 0.10 0.00 -0.06 -0.04 1.22 1.22 2k07A18 ASN 19 H 0.06 0.30 0.13 -0.55 8.53 8.48 2k07A18 ASN 19 HA 0.13 0.02 0.50 -0.75 4.76 4.66 2k07A18 ASN 19 HB2 0.00 0.02 -0.01 -0.04 2.88 2.86 2k07A18 ASN 19 HB3 0.03 0.11 -0.13 -0.04 2.79 2.76 2k07A18 ASN 19 HD21 -0.01 0.03 -0.12 -0.04 7.03 6.89 2k07A18 ASN 19 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 2k07A18 ALA 20 H 0.21 0.08 0.02 -0.55 8.40 8.16 2k07A18 ALA 20 HA 0.08 0.18 0.62 -0.75 4.34 4.46 2k07A18 ALA 20 HB3 0.12 0.00 -0.04 -0.04 1.41 1.46 2k07A18 GLY 21 H 0.37 0.06 0.12 -0.55 8.43 8.43 2k07A18 GLY 21 HA2 0.63 0.02 0.18 -0.51 4.01 4.33 2k07A18 GLY 21 HA3 0.20 0.58 0.93 -0.51 4.01 5.22 2k07A18 PRO 22 HA -0.97 0.07 0.33 -0.51 4.44 3.37 2k07A18 PRO 22 HB2 -0.36 0.01 -0.01 -0.04 2.28 1.88 2k07A18 PRO 22 HB3 -0.89 0.03 0.08 -0.04 2.02 1.20 2k07A18 PRO 22 HG2 -0.31 0.10 -0.12 -0.04 2.03 1.67 2k07A18 PRO 22 HG3 -1.03 0.04 0.00 -0.04 2.03 1.01 2k07A18 PRO 22 HD2 -0.10 0.21 0.20 -0.04 3.68 3.95 2k07A18 PRO 22 HD3 -0.05 0.10 0.18 -0.04 3.65 3.84 2k07A18 ARG 23 H -0.05 0.11 -0.90 -0.55 8.46 7.06 2k07A18 ARG 23 HA -0.04 0.10 0.50 -0.75 4.34 4.14 2k07A18 ARG 23 HB2 0.02 0.05 -0.08 -0.04 1.90 1.86 2k07A18 ARG 23 HB3 0.01 -0.02 -0.05 -0.04 1.80 1.70 2k07A18 ARG 23 HG2 -0.03 -0.04 -0.00 -0.04 1.67 1.56 2k07A18 ARG 23 HG3 0.01 0.14 0.03 -0.04 1.67 1.81 2k07A18 ARG 23 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 2k07A18 ARG 23 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 2k07A18 ASP 24 H 0.06 0.34 -0.26 -0.55 8.40 7.98 2k07A18 ASP 24 HA 0.05 0.22 0.98 -0.75 4.63 5.13 2k07A18 ASP 24 HB2 0.08 0.08 -0.05 -0.04 2.71 2.79 2k07A18 ASP 24 HB3 0.12 -0.17 0.12 -0.04 2.70 2.72 2k07A18 ARG 25 H 0.06 0.28 0.06 -0.55 8.46 8.31 2k07A18 ARG 25 HA 0.19 0.14 0.23 -0.75 4.34 4.14 2k07A18 ARG 25 HB2 0.07 -0.03 0.12 -0.04 1.90 2.01 2k07A18 ARG 25 HB3 0.10 0.05 0.04 -0.04 1.80 1.95 2k07A18 ARG 25 HG2 0.02 0.07 0.01 -0.04 1.67 1.73 2k07A18 ARG 25 HG3 0.02 0.04 0.03 -0.04 1.67 1.72 2k07A18 ARG 25 HD2 0.01 0.05 0.03 -0.04 3.22 3.26 2k07A18 ARG 25 HD3 0.03 -0.02 0.04 -0.04 3.22 3.23 2k07A18 GLU 26 H 0.09 0.12 -0.08 -0.55 8.60 8.19 2k07A18 GLU 26 HA 0.09 0.14 0.49 -0.75 4.29 4.26 2k07A18 GLU 26 HB2 0.06 0.04 0.11 -0.04 2.09 2.26 2k07A18 GLU 26 HB3 0.07 -0.01 0.06 -0.04 1.99 2.07 2k07A18 GLU 26 HG2 0.04 0.04 -0.01 -0.04 2.34 2.38 2k07A18 GLU 26 HG3 0.05 -0.01 -0.10 -0.04 2.34 2.24 2k07A18 LEU 27 H 0.13 0.10 -0.25 -0.55 8.37 7.80 2k07A18 LEU 27 HA 0.10 0.08 0.46 -0.75 4.35 4.23 2k07A18 LEU 27 HB2 0.15 0.07 0.06 -0.04 1.64 1.88 2k07A18 LEU 27 HB3 0.14 -0.02 -0.01 -0.04 1.64 1.71 2k07A18 LEU 27 HG 0.08 0.08 -0.01 -0.04 1.64 1.75 2k07A18 LEU 27 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 2k07A18 LEU 27 HD23 0.07 -0.03 -0.03 -0.04 0.89 0.86 2k07A18 TRP 28 H 0.33 0.42 -0.28 -0.55 7.97 7.89 2k07A18 TRP 28 HA 0.11 -0.00 0.48 -0.75 4.62 4.45 2k07A18 TRP 28 HB2 0.08 0.12 0.01 -0.04 3.23 3.39 2k07A18 TRP 28 HB3 0.05 0.18 0.14 -0.04 3.23 3.56 2k07A18 TRP 28 HD1 0.04 0.00 -0.03 -0.04 7.22 7.19 2k07A18 TRP 28 HE1 0.04 0.52 0.11 -0.04 10.20 10.83 2k07A18 TRP 28 HE3 0.17 -0.03 -0.16 -0.04 7.59 7.53 2k07A18 TRP 28 HZ2 0.12 0.23 -0.13 -0.04 7.44 7.61 2k07A18 TRP 28 HZ3 0.18 -0.04 -0.08 -0.04 7.13 7.15 2k07A18 TRP 28 HH2 -0.21 0.02 -0.03 -0.04 7.19 6.92 2k07A18 VAL 29 H 0.17 0.40 -0.24 -0.55 8.24 8.01 2k07A18 VAL 29 HA -0.13 0.07 0.48 -0.75 4.13 3.79 2k07A18 VAL 29 HB 0.03 0.17 0.18 -0.04 2.12 2.47 2k07A18 VAL 29 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.86 2k07A18 VAL 29 HG23 0.07 0.08 0.11 -0.04 0.95 1.18 2k07A18 GLN 30 H 0.04 0.33 -0.17 -0.55 8.47 8.13 2k07A18 GLN 30 HA 0.00 0.04 0.48 -0.75 4.36 4.12 2k07A18 GLN 30 HB2 0.07 0.12 0.23 -0.04 2.15 2.52 2k07A18 GLN 30 HB3 0.04 -0.05 0.03 -0.04 2.02 2.00 2k07A18 GLN 30 HG2 0.04 0.07 0.07 -0.04 2.40 2.54 2k07A18 GLN 30 HG3 0.04 -0.02 0.02 -0.04 2.39 2.39 2k07A18 GLN 30 HE21 0.02 0.01 0.01 -0.04 6.97 6.96 2k07A18 GLN 30 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 2k07A18 ARG 31 H 0.03 0.63 -0.19 -0.55 8.46 8.37 2k07A18 ARG 31 HA 0.04 0.04 0.44 -0.75 4.34 4.11 2k07A18 ARG 31 HB2 0.18 -0.02 0.08 -0.04 1.90 2.10 2k07A18 ARG 31 HB3 -0.16 0.17 0.18 -0.04 1.80 1.95 2k07A18 ARG 31 HG2 0.39 -0.06 -0.02 -0.04 1.67 1.95 2k07A18 ARG 31 HG3 -0.01 -0.04 -0.15 -0.04 1.67 1.43 2k07A18 ARG 31 HD2 0.12 -0.06 0.15 -0.04 3.22 3.39 2k07A18 ARG 31 HD3 0.21 0.08 0.06 -0.04 3.22 3.53 2k07A18 LEU 32 H -0.29 0.58 -0.20 -0.55 8.37 7.92 2k07A18 LEU 32 HA -0.15 -0.01 0.36 -0.75 4.35 3.80 2k07A18 LEU 32 HB2 -0.32 0.13 0.24 -0.04 1.64 1.65 2k07A18 LEU 32 HB3 -0.17 -0.02 -0.01 -0.04 1.64 1.40 2k07A18 LEU 32 HG -0.32 0.03 -0.04 -0.04 1.64 1.27 2k07A18 LEU 32 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.85 2k07A18 LEU 32 HD23 -1.15 0.02 -0.02 -0.04 0.89 -0.30 2k07A18 LYS 33 H -0.06 0.54 -0.11 -0.55 8.42 8.24 2k07A18 LYS 33 HA 0.00 0.04 0.44 -0.75 4.32 4.04 2k07A18 LYS 33 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.86 2k07A18 LYS 33 HB3 -0.06 0.01 0.12 -0.04 1.79 1.81 2k07A18 LYS 33 HG2 -0.03 0.23 0.27 -0.04 1.46 1.89 2k07A18 LYS 33 HG3 0.00 -0.00 0.07 -0.04 1.46 1.49 2k07A18 LYS 33 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.62 2k07A18 LYS 33 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2k07A18 LYS 33 HE2 -0.05 -0.02 0.02 -0.04 2.99 2.90 2k07A18 LYS 33 HE3 -0.03 0.04 -0.14 -0.04 2.99 2.82 2k07A18 GLU 34 H 0.02 0.54 -0.07 -0.55 8.60 8.54 2k07A18 GLU 34 HA 0.05 0.06 0.57 -0.75 4.29 4.21 2k07A18 GLU 34 HB2 0.04 0.12 0.22 -0.04 2.09 2.43 2k07A18 GLU 34 HB3 0.05 -0.01 0.07 -0.04 1.99 2.05 2k07A18 GLU 34 HG2 0.03 0.01 0.10 -0.04 2.34 2.43 2k07A18 GLU 34 HG3 0.03 0.19 0.15 -0.04 2.34 2.66 2k07A18 GLU 35 H 0.06 0.71 -0.05 -0.55 8.60 8.77 2k07A18 GLU 35 HA 0.07 0.02 0.48 -0.75 4.29 4.11 2k07A18 GLU 35 HB2 0.09 0.09 0.17 -0.04 2.09 2.39 2k07A18 GLU 35 HB3 0.11 0.13 0.11 -0.04 1.99 2.29 2k07A18 GLU 35 HG2 0.07 0.04 0.03 -0.04 2.34 2.44 2k07A18 GLU 35 HG3 0.06 -0.02 0.01 -0.04 2.34 2.35 2k07A18 TYR 36 H 0.19 0.49 -0.28 -0.55 8.29 8.15 2k07A18 TYR 36 HA 0.09 -0.02 0.50 -0.75 4.56 4.38 2k07A18 TYR 36 HB2 0.01 0.30 0.24 -0.04 3.06 3.57 2k07A18 TYR 36 HB3 0.01 0.04 0.08 -0.04 2.98 3.07 2k07A18 TYR 36 HD2 0.03 0.03 -0.01 -0.04 7.15 7.15 2k07A18 TYR 36 HE2 -0.06 -0.01 0.02 -0.04 6.85 6.76 2k07A18 GLN 37 H 0.14 0.50 -0.14 -0.55 8.47 8.42 2k07A18 GLN 37 HA 0.08 -0.00 0.51 -0.75 4.36 4.20 2k07A18 GLN 37 HB2 0.06 0.20 0.19 -0.04 2.15 2.55 2k07A18 GLN 37 HB3 0.05 -0.02 0.05 -0.04 2.02 2.06 2k07A18 GLN 37 HG2 0.08 0.26 0.18 -0.04 2.40 2.88 2k07A18 GLN 37 HG3 0.05 -0.03 0.07 -0.04 2.39 2.43 2k07A18 GLN 37 HE21 0.05 0.03 0.03 -0.04 6.97 7.04 2k07A18 GLN 37 HE22 0.06 -0.03 0.01 -0.04 7.69 7.69 2k07A18 SER 38 H 0.05 0.44 -0.22 -0.55 8.46 8.18 2k07A18 SER 38 HA -0.00 0.10 0.43 -0.75 4.49 4.26 2k07A18 SER 38 HB2 0.03 0.16 0.08 -0.04 3.95 4.17 2k07A18 SER 38 HB3 0.02 0.06 0.27 -0.04 3.93 4.25 2k07A18 LEU 39 H 0.00 0.68 -0.11 -0.55 8.37 8.40 2k07A18 LEU 39 HA 0.06 -0.04 0.44 -0.75 4.35 4.06 2k07A18 LEU 39 HB2 -0.20 0.15 0.27 -0.04 1.64 1.82 2k07A18 LEU 39 HB3 -0.06 -0.05 0.05 -0.04 1.64 1.54 2k07A18 LEU 39 HG 0.01 0.35 0.10 -0.04 1.64 2.06 2k07A18 LEU 39 HD13 0.11 -0.02 -0.03 -0.04 0.93 0.94 2k07A18 LEU 39 HD23 0.00 -0.04 -0.02 -0.04 0.89 0.78 2k07A18 ILE 40 H -0.06 0.76 0.04 -0.55 8.25 8.44 2k07A18 ILE 40 HA -0.06 -0.05 0.37 -0.75 4.18 3.69 2k07A18 ILE 40 HB 0.02 0.13 0.20 -0.04 1.89 2.20 2k07A18 ILE 40 HG12 -0.04 -0.08 0.08 -0.04 1.49 1.41 2k07A18 ILE 40 HG13 -0.09 0.28 0.17 -0.04 1.21 1.53 2k07A18 ILE 40 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.82 2k07A18 ILE 40 HD13 0.16 -0.03 -0.02 -0.04 0.88 0.96 2k07A18 ARG 41 H 0.02 0.57 -0.26 -0.55 8.46 8.24 2k07A18 ARG 41 HA 0.02 -0.03 0.41 -0.75 4.34 3.99 2k07A18 ARG 41 HB2 0.03 0.19 0.24 -0.04 1.90 2.31 2k07A18 ARG 41 HB3 0.04 0.10 0.13 -0.04 1.80 2.03 2k07A18 ARG 41 HG2 0.03 -0.11 0.09 -0.04 1.67 1.64 2k07A18 ARG 41 HG3 0.03 0.08 0.12 -0.04 1.67 1.85 2k07A18 ARG 41 HD2 0.05 0.16 0.07 -0.04 3.22 3.46 2k07A18 ARG 41 HD3 0.03 -0.14 0.15 -0.04 3.22 3.22 2k07A18 TYR 42 H 0.13 0.45 -0.11 -0.55 8.29 8.21 2k07A18 TYR 42 HA 0.03 0.07 0.49 -0.75 4.56 4.40 2k07A18 TYR 42 HB2 -0.02 0.05 0.10 -0.04 3.06 3.15 2k07A18 TYR 42 HB3 0.04 0.05 0.20 -0.04 2.98 3.23 2k07A18 TYR 42 HD2 0.18 0.01 0.01 -0.04 7.15 7.30 2k07A18 TYR 42 HE2 0.13 -0.02 -0.07 -0.04 6.85 6.85 2k07A18 VAL 43 H 0.02 0.76 0.04 -0.55 8.24 8.51 2k07A18 VAL 43 HA -0.31 0.01 0.46 -0.75 4.13 3.53 2k07A18 VAL 43 HB -0.11 0.06 0.15 -0.04 2.12 2.18 2k07A18 VAL 43 HG13 -0.22 -0.02 -0.03 -0.04 0.97 0.66 2k07A18 VAL 43 HG23 -0.16 0.06 0.03 -0.04 0.95 0.84 2k07A18 GLU 44 H -0.06 0.75 -0.07 -0.55 8.60 8.69 2k07A18 GLU 44 HA -0.07 -0.02 0.48 -0.75 4.29 3.93 2k07A18 GLU 44 HB2 -0.02 0.16 0.16 -0.04 2.09 2.35 2k07A18 GLU 44 HB3 -0.03 -0.06 0.04 -0.04 1.99 1.90 2k07A18 GLU 44 HG2 -0.04 0.22 0.13 -0.04 2.34 2.62 2k07A18 GLU 44 HG3 -0.02 -0.05 0.02 -0.04 2.34 2.24 2k07A18 ASN 45 H -0.02 0.53 -0.19 -0.55 8.53 8.30 2k07A18 ASN 45 HA 0.01 -0.01 0.46 -0.75 4.76 4.47 2k07A18 ASN 45 HB2 0.07 0.12 0.29 -0.04 2.88 3.32 2k07A18 ASN 45 HB3 0.09 -0.06 -0.02 -0.04 2.79 2.75 2k07A18 ASN 45 HD21 0.13 -0.04 -0.02 -0.04 7.03 7.05 2k07A18 ASN 45 HD22 0.07 -0.01 0.00 -0.04 7.74 7.76 2k07A18 ASN 46 H -0.15 0.56 -0.22 -0.55 8.53 8.18 2k07A18 ASN 46 HA 0.02 0.03 0.48 -0.75 4.76 4.54 2k07A18 ASN 46 HB2 -0.18 0.14 0.24 -0.04 2.88 3.04 2k07A18 ASN 46 HB3 0.02 0.29 0.16 -0.04 2.79 3.22 2k07A18 ASN 46 HD21 -0.34 -0.05 0.09 -0.04 7.03 6.70 2k07A18 ASN 46 HD22 -0.49 -0.08 -0.02 -0.04 7.74 7.12 2k07A18 LYS 47 H -0.07 0.46 -0.15 -0.55 8.42 8.10 2k07A18 LYS 47 HA -0.03 -0.02 0.37 -0.75 4.32 3.88 2k07A18 LYS 47 HB2 -0.06 0.15 0.17 -0.04 1.87 2.09 2k07A18 LYS 47 HB3 -0.05 -0.04 0.05 -0.04 1.79 1.71 2k07A18 LYS 47 HG2 -0.08 -0.07 0.02 -0.04 1.46 1.29 2k07A18 LYS 47 HG3 -0.10 0.25 0.14 -0.04 1.46 1.71 2k07A18 LYS 47 HD2 -0.08 -0.01 0.00 -0.04 1.69 1.56 2k07A18 LYS 47 HD3 -0.07 -0.04 0.00 -0.04 1.68 1.53 2k07A18 LYS 47 HE2 -0.11 -0.04 -0.02 -0.04 2.99 2.79 2k07A18 LYS 47 HE3 -0.14 0.05 -0.08 -0.04 2.99 2.79 2k07A18 ASN 48 H -0.02 0.61 -0.19 -0.55 8.53 8.38 2k07A18 ASN 48 HA -0.01 0.02 0.49 -0.75 4.76 4.51 2k07A18 ASN 48 HB2 0.00 0.10 0.17 -0.04 2.88 3.11 2k07A18 ASN 48 HB3 0.01 -0.04 0.05 -0.04 2.79 2.77 2k07A18 ASN 48 HD21 -0.03 0.56 -0.03 -0.04 7.03 7.49 2k07A18 ASN 48 HD22 -0.03 -0.11 -0.03 -0.04 7.74 7.52 2k07A18 ALA 49 H 0.01 0.29 -0.52 -0.55 8.40 7.64 2k07A18 ALA 49 HA 0.02 0.11 0.80 -0.75 4.34 4.52 2k07A18 ALA 49 HB3 0.05 -0.01 0.11 -0.04 1.41 1.52 2k07A18 ASP 50 H 0.01 0.22 -0.54 -0.55 8.40 7.55 2k07A18 ASP 50 HA 0.01 0.04 0.31 -0.75 4.63 4.23 2k07A18 ASP 50 HB2 0.01 -0.00 -0.21 -0.04 2.71 2.46 2k07A18 ASP 50 HB3 0.01 0.14 0.14 -0.04 2.70 2.96 2k07A18 ASN 51 H 0.04 0.71 -0.17 -0.55 8.53 8.56 2k07A18 ASN 51 HA 0.08 0.15 0.87 -0.75 4.76 5.11 2k07A18 ASN 51 HB2 0.07 0.11 -0.18 -0.04 2.88 2.84 2k07A18 ASN 51 HB3 0.14 -0.02 0.09 -0.04 2.79 2.95 2k07A18 ASN 51 HD21 0.45 -0.04 -0.03 -0.04 7.03 7.37 2k07A18 ASN 51 HD22 0.18 -0.02 -0.11 -0.04 7.74 7.74 2k07A18 ASP 52 H 0.06 0.24 -0.07 -0.55 8.40 8.08 2k07A18 ASP 52 HA 0.05 0.12 0.89 -0.75 4.63 4.94 2k07A18 ASP 52 HB2 -0.07 0.03 -0.03 -0.04 2.71 2.60 2k07A18 ASP 52 HB3 -0.08 0.02 0.10 -0.04 2.70 2.70 2k07A18 TRP 53 H 0.15 0.17 0.15 -0.55 7.97 7.89 2k07A18 TRP 53 HA 0.36 0.26 0.97 -0.75 4.62 5.46 2k07A18 TRP 53 HB2 0.33 0.19 0.22 -0.04 3.23 3.92 2k07A18 TRP 53 HB3 0.21 -0.01 -0.15 -0.04 3.23 3.24 2k07A18 TRP 53 HD1 0.19 0.15 -0.03 -0.04 7.22 7.49 2k07A18 TRP 53 HE1 0.32 0.02 -0.02 -0.04 10.20 10.48 2k07A18 TRP 53 HE3 0.31 0.01 -0.03 -0.04 7.59 7.83 2k07A18 TRP 53 HZ2 0.01 0.04 -0.08 -0.04 7.44 7.37 2k07A18 TRP 53 HZ3 0.08 -0.04 -0.13 -0.04 7.13 7.00 2k07A18 TRP 53 HH2 -0.13 -0.02 -0.04 -0.04 7.19 6.95 2k07A18 PHE 54 H -0.14 0.13 0.13 -0.55 8.34 7.90 2k07A18 PHE 54 HA 0.04 0.13 0.72 -0.75 4.62 4.75 2k07A18 PHE 54 HB2 -0.35 -0.01 0.00 -0.04 3.15 2.75 2k07A18 PHE 54 HB3 -1.16 0.09 -0.25 -0.04 3.06 1.70 2k07A18 PHE 54 HD2 -1.16 -0.05 -0.18 -0.04 7.28 5.86 2k07A18 PHE 54 HE2 -0.24 0.03 -0.07 -0.04 7.38 7.05 2k07A18 PHE 54 HZ 0.11 0.01 -0.05 -0.04 7.32 7.35 2k07A18 ARG 55 H 0.07 0.71 0.31 -0.55 8.46 9.00 2k07A18 ARG 55 HA -0.28 0.15 0.77 -0.75 4.34 4.23 2k07A18 ARG 55 HB2 0.26 -0.01 0.11 -0.04 1.90 2.23 2k07A18 ARG 55 HB3 0.03 -0.00 0.04 -0.04 1.80 1.82 2k07A18 ARG 55 HG2 -0.10 0.08 -0.00 -0.04 1.67 1.61 2k07A18 ARG 55 HG3 0.29 -0.09 -0.51 -0.04 1.67 1.32 2k07A18 ARG 55 HD2 0.30 -0.01 -0.09 -0.04 3.22 3.38 2k07A18 ARG 55 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.16 2k07A18 LEU 56 H -0.08 0.26 0.10 -0.55 8.37 8.10 2k07A18 LEU 56 HA -0.01 0.17 0.88 -0.75 4.35 4.64 2k07A18 LEU 56 HB2 0.24 -0.03 -0.43 -0.04 1.64 1.38 2k07A18 LEU 56 HB3 0.26 -0.00 -0.06 -0.04 1.64 1.79 2k07A18 LEU 56 HG 0.31 0.12 -0.31 -0.04 1.64 1.72 2k07A18 LEU 56 HD13 0.15 -0.00 -0.55 -0.04 0.93 0.49 2k07A18 LEU 56 HD23 0.38 -0.01 -0.22 -0.04 0.89 0.99 2k07A18 GLU 57 H -0.37 0.77 0.40 -0.55 8.60 8.85 2k07A18 GLU 57 HA -0.22 0.19 1.01 -0.75 4.29 4.51 2k07A18 GLU 57 HB2 -0.81 0.03 0.11 -0.04 2.09 1.38 2k07A18 GLU 57 HB3 -0.42 0.04 0.12 -0.04 1.99 1.69 2k07A18 GLU 57 HG2 -0.13 0.01 0.01 -0.04 2.34 2.19 2k07A18 GLU 57 HG3 -0.14 0.05 0.01 -0.04 2.34 2.22 2k07A18 SER 58 H -0.44 0.20 0.23 -0.55 8.46 7.90 2k07A18 SER 58 HA -0.81 0.26 1.16 -0.75 4.49 4.36 2k07A18 SER 58 HB2 -1.28 0.01 0.10 -0.04 3.95 2.73 2k07A18 SER 58 HB3 -3.31 0.00 -0.06 -0.04 3.93 0.52 2k07A18 ASN 59 H -0.33 0.51 0.31 -0.55 8.53 8.49 2k07A18 ASN 59 HA -0.02 0.18 0.67 -0.75 4.76 4.84 2k07A18 ASN 59 HB2 -0.07 -0.22 0.23 -0.04 2.88 2.79 2k07A18 ASN 59 HB3 -0.02 -0.11 0.23 -0.04 2.79 2.84 2k07A18 ASN 59 HD21 -0.01 -0.04 0.08 -0.04 7.03 7.02 2k07A18 ASN 59 HD22 -0.03 0.09 0.03 -0.04 7.74 7.79 2k07A18 LYS 60 H -0.04 0.18 0.20 -0.55 8.42 8.21 2k07A18 LYS 60 HA -0.08 0.20 0.55 -0.75 4.32 4.24 2k07A18 LYS 60 HB2 -0.02 -0.04 0.11 -0.04 1.87 1.88 2k07A18 LYS 60 HB3 -0.03 0.06 0.09 -0.04 1.79 1.87 2k07A18 LYS 60 HG2 -0.05 0.06 0.06 -0.04 1.46 1.48 2k07A18 LYS 60 HG3 -0.04 -0.03 0.08 -0.04 1.46 1.43 2k07A18 LYS 60 HD2 -0.03 0.03 0.03 -0.04 1.69 1.68 2k07A18 LYS 60 HD3 -0.02 -0.02 0.05 -0.04 1.68 1.65 2k07A18 LYS 60 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 2k07A18 LYS 60 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 2k07A18 GLU 61 H -0.01 -0.05 -0.17 -0.55 8.60 7.83 2k07A18 GLU 61 HA 0.12 0.19 0.55 -0.75 4.29 4.40 2k07A18 GLU 61 HB2 0.05 -0.24 0.08 -0.04 2.09 1.94 2k07A18 GLU 61 HB3 0.08 0.11 0.07 -0.04 1.99 2.21 2k07A18 GLU 61 HG2 0.03 0.10 0.03 -0.04 2.34 2.46 2k07A18 GLU 61 HG3 0.01 -0.10 0.08 -0.04 2.34 2.29 2k07A18 GLY 62 H -0.05 0.07 -0.44 -0.55 8.43 7.46 2k07A18 GLY 62 HA2 -0.23 0.09 0.24 -0.51 4.01 3.59 2k07A18 GLY 62 HA3 0.19 0.17 0.46 -0.51 4.01 4.32 2k07A18 THR 63 H 0.11 -0.11 -0.33 -0.55 8.28 7.40 2k07A18 THR 63 HA 0.26 0.22 0.57 -0.75 4.39 4.69 2k07A18 THR 63 HB 0.05 0.01 0.02 -0.04 4.32 4.36 2k07A18 THR 63 HG23 0.02 0.06 -0.07 -0.04 1.22 1.20 2k07A18 ARG 64 H -0.02 -0.10 0.06 -0.55 8.46 7.85 2k07A18 ARG 64 HA 0.07 0.36 1.09 -0.75 4.34 5.10 2k07A18 ARG 64 HB2 0.02 -0.14 0.13 -0.04 1.90 1.87 2k07A18 ARG 64 HB3 0.06 0.09 -0.01 -0.04 1.80 1.90 2k07A18 ARG 64 HG2 0.03 0.11 -0.03 -0.04 1.67 1.73 2k07A18 ARG 64 HG3 0.02 -0.11 -0.14 -0.04 1.67 1.40 2k07A18 ARG 64 HD2 -0.02 -0.06 -0.00 -0.04 3.22 3.09 2k07A18 ARG 64 HD3 -0.02 0.05 -0.03 -0.04 3.22 3.17 2k07A18 TRP 65 H -0.05 0.62 0.29 -0.55 7.97 8.28 2k07A18 TRP 65 HA -0.22 0.27 1.08 -0.75 4.62 4.99 2k07A18 TRP 65 HB2 -1.77 -0.04 0.01 -0.04 3.23 1.39 2k07A18 TRP 65 HB3 -0.45 0.03 -0.11 -0.04 3.23 2.66 2k07A18 TRP 65 HD1 -0.27 0.00 -0.57 -0.04 7.22 6.34 2k07A18 TRP 65 HE1 0.09 0.31 -0.14 -0.04 10.20 10.42 2k07A18 TRP 65 HE3 -0.07 0.03 -0.32 -0.04 7.59 7.19 2k07A18 TRP 65 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.35 2k07A18 TRP 65 HZ3 -0.05 0.04 -0.12 -0.04 7.13 6.96 2k07A18 TRP 65 HH2 0.01 0.00 -0.07 -0.04 7.19 7.09 2k07A18 PHE 66 H -0.39 0.78 0.35 -0.55 8.34 8.52 2k07A18 PHE 66 HA 0.01 0.21 1.12 -0.75 4.62 5.21 2k07A18 PHE 66 HB2 -0.01 0.07 0.12 -0.04 3.15 3.29 2k07A18 PHE 66 HB3 -0.04 -0.04 -0.09 -0.04 3.06 2.85 2k07A18 PHE 66 HD2 -0.06 -0.02 -0.21 -0.04 7.28 6.95 2k07A18 PHE 66 HE2 -0.08 -0.02 -0.16 -0.04 7.38 7.07 2k07A18 PHE 66 HZ -0.06 0.01 -0.10 -0.04 7.32 7.13 2k07A18 GLY 67 H 0.15 0.71 0.39 -0.55 8.43 9.13 2k07A18 GLY 67 HA2 0.06 0.01 0.42 -0.51 4.01 3.98 2k07A18 GLY 67 HA3 0.01 0.21 0.78 -0.51 4.01 4.50 2k07A18 LYS 68 H -0.06 0.72 0.41 -0.55 8.42 8.93 2k07A18 LYS 68 HA -0.09 0.09 0.82 -0.75 4.32 4.39 2k07A18 LYS 68 HB2 -0.54 0.02 -0.15 -0.04 1.87 1.16 2k07A18 LYS 68 HB3 -0.18 0.02 -0.02 -0.04 1.79 1.57 2k07A18 LYS 68 HG2 -0.16 -0.07 -0.14 -0.04 1.46 1.05 2k07A18 LYS 68 HG3 -1.03 0.00 -0.13 -0.04 1.46 0.27 2k07A18 LYS 68 HD2 0.06 0.01 -0.11 -0.04 1.69 1.61 2k07A18 LYS 68 HD3 -0.36 0.02 -0.16 -0.04 1.68 1.14 2k07A18 LYS 68 HE2 0.01 0.02 -0.08 -0.04 2.99 2.89 2k07A18 LYS 68 HE3 -0.10 -0.02 -0.11 -0.04 2.99 2.72 2k07A18 CYS 69 H -0.12 0.56 0.35 -0.55 8.50 8.75 2k07A18 CYS 69 HA 0.06 0.12 1.10 -0.75 4.58 5.10 2k07A18 CYS 69 HB2 0.47 0.21 0.11 -0.04 2.97 3.72 2k07A18 CYS 69 HB3 0.16 -0.09 0.03 -0.04 2.97 3.03 2k07A18 TRP 70 H 0.62 0.71 0.17 -0.55 7.97 8.93 2k07A18 TRP 70 HA 0.25 0.43 1.12 -0.75 4.62 5.66 2k07A18 TRP 70 HB2 0.21 0.01 0.06 -0.04 3.23 3.46 2k07A18 TRP 70 HB3 0.17 -0.01 -0.16 -0.04 3.23 3.19 2k07A18 TRP 70 HD1 0.06 0.05 -0.45 -0.04 7.22 6.83 2k07A18 TRP 70 HE1 0.03 0.00 -0.15 -0.04 10.20 10.04 2k07A18 TRP 70 HE3 0.08 -0.05 -0.39 -0.04 7.59 7.19 2k07A18 TRP 70 HZ2 0.02 -0.00 -0.13 -0.04 7.44 7.29 2k07A18 TRP 70 HZ3 -0.04 -0.05 -0.19 -0.04 7.13 6.81 2k07A18 TRP 70 HH2 -0.00 -0.02 -0.10 -0.04 7.19 7.02 2k07A18 TYR 71 H 0.52 0.74 0.28 -0.55 8.29 9.28 2k07A18 TYR 71 HA 0.34 0.17 1.00 -0.75 4.56 5.31 2k07A18 TYR 71 HB2 0.38 -0.01 -0.11 -0.04 3.06 3.28 2k07A18 TYR 71 HB3 0.40 -0.04 0.03 -0.04 2.98 3.33 2k07A18 TYR 71 HD2 0.17 -0.02 -0.16 -0.04 7.15 7.09 2k07A18 TYR 71 HE2 0.06 -0.03 -0.06 -0.04 6.85 6.77 2k07A18 ILE 72 H -0.20 0.19 0.09 -0.55 8.25 7.78 2k07A18 ILE 72 HA 0.11 0.27 0.83 -0.75 4.18 4.63 2k07A18 ILE 72 HB -0.11 -0.02 0.11 -0.04 1.89 1.83 2k07A18 ILE 72 HG12 0.08 -0.03 -0.09 -0.04 1.49 1.41 2k07A18 ILE 72 HG13 0.02 0.04 -0.06 -0.04 1.21 1.17 2k07A18 ILE 72 HG23 -0.01 -0.01 -0.29 -0.04 0.93 0.59 2k07A18 ILE 72 HD13 0.07 0.00 -0.17 -0.04 0.88 0.74 2k07A18 HIS 73 H 0.24 0.73 0.24 -0.55 8.41 9.08 2k07A18 HIS 73 HA 0.05 0.16 0.93 -0.75 4.63 5.02 2k07A18 HIS 73 HB2 0.37 0.02 -0.13 -0.04 3.26 3.48 2k07A18 HIS 73 HB3 0.36 -0.02 0.15 -0.04 3.20 3.65 2k07A18 HIS 73 HD2 0.22 0.03 0.05 -0.04 6.97 7.22 2k07A18 HIS 73 HE1 0.08 0.03 -0.05 -0.04 7.75 7.77 2k07A18 ASP 74 H -0.14 0.22 0.02 -0.55 8.40 7.95 2k07A18 ASP 74 HA -0.11 0.06 0.38 -0.75 4.63 4.21 2k07A18 ASP 74 HB2 -0.30 0.01 -0.08 -0.04 2.71 2.30 2k07A18 ASP 74 HB3 -0.06 0.01 0.26 -0.04 2.70 2.86 2k07A18 LEU 75 H 0.02 0.31 0.43 -0.55 8.37 8.58 2k07A18 LEU 75 HA -0.00 0.19 0.78 -0.75 4.35 4.56 2k07A18 LEU 75 HB2 0.00 -0.01 0.05 -0.04 1.64 1.65 2k07A18 LEU 75 HB3 -0.01 -0.02 0.15 -0.04 1.64 1.72 2k07A18 LEU 75 HG -0.01 -0.03 0.00 -0.04 1.64 1.57 2k07A18 LEU 75 HD13 -0.01 0.04 0.09 -0.04 0.93 1.00 2k07A18 LEU 75 HD23 -0.02 0.00 -0.30 -0.04 0.89 0.54 2k07A18 LEU 76 H 0.08 0.51 0.13 -0.55 8.37 8.54 2k07A18 LEU 76 HA -0.04 0.18 0.92 -0.75 4.35 4.65 2k07A18 LEU 76 HB2 0.21 0.06 0.13 -0.04 1.64 2.00 2k07A18 LEU 76 HB3 -0.32 -0.01 -0.06 -0.04 1.64 1.21 2k07A18 LEU 76 HG -0.04 0.04 -0.16 -0.04 1.64 1.44 2k07A18 LEU 76 HD13 0.11 -0.06 0.00 -0.04 0.93 0.94 2k07A18 LEU 76 HD23 0.08 0.04 -0.08 -0.04 0.89 0.88 2k07A18 LYS 77 H -0.08 0.18 0.06 -0.55 8.42 8.02 2k07A18 LYS 77 HA 0.15 0.21 0.84 -0.75 4.32 4.77 2k07A18 LYS 77 HB2 0.03 0.02 -0.12 -0.04 1.87 1.77 2k07A18 LYS 77 HB3 0.05 -0.03 0.13 -0.04 1.79 1.90 2k07A18 LYS 77 HG2 0.26 -0.02 -0.25 -0.04 1.46 1.41 2k07A18 LYS 77 HG3 0.17 0.03 -0.19 -0.04 1.46 1.42 2k07A18 LYS 77 HD2 -0.04 0.02 -0.10 -0.04 1.69 1.52 2k07A18 LYS 77 HD3 -0.09 -0.03 -0.11 -0.04 1.68 1.41 2k07A18 LYS 77 HE2 -0.14 0.06 -0.11 -0.04 2.99 2.76 2k07A18 LYS 77 HE3 -0.26 -0.01 -0.08 -0.04 2.99 2.60 2k07A18 TYR 78 H 0.36 0.65 0.18 -0.55 8.29 8.93 2k07A18 TYR 78 HA 0.01 0.11 0.69 -0.75 4.56 4.61 2k07A18 TYR 78 HB2 0.17 0.06 0.13 -0.04 3.06 3.38 2k07A18 TYR 78 HB3 -0.43 0.03 -0.07 -0.04 2.98 2.47 2k07A18 TYR 78 HD2 0.03 0.06 -0.05 -0.04 7.15 7.15 2k07A18 TYR 78 HE2 0.11 0.01 -0.10 -0.04 6.85 6.83 2k07A18 GLU 79 H -0.11 0.19 0.21 -0.55 8.60 8.34 2k07A18 GLU 79 HA -0.42 0.43 1.12 -0.75 4.29 4.67 2k07A18 GLU 79 HB2 -0.67 -0.04 -0.11 -0.04 2.09 1.23 2k07A18 GLU 79 HB3 -0.41 0.02 -0.10 -0.04 1.99 1.46 2k07A18 GLU 79 HG2 -0.14 -0.03 0.05 -0.04 2.34 2.18 2k07A18 GLU 79 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.24 2k07A18 PHE 80 H -0.16 0.76 0.30 -0.55 8.34 8.69 2k07A18 PHE 80 HA -0.03 0.17 0.96 -0.75 4.62 4.95 2k07A18 PHE 80 HB2 0.01 -0.03 0.12 -0.04 3.15 3.21 2k07A18 PHE 80 HB3 0.01 -0.02 -0.01 -0.04 3.06 2.99 2k07A18 PHE 80 HD2 0.06 0.01 -0.09 -0.04 7.28 7.22 2k07A18 PHE 80 HE2 0.04 0.02 -0.12 -0.04 7.38 7.28 2k07A18 PHE 80 HZ -0.13 0.02 -0.11 -0.04 7.32 7.06 2k07A18 ASP 81 H 0.03 0.19 0.11 -0.55 8.40 8.18 2k07A18 ASP 81 HA -0.04 0.14 0.81 -0.75 4.63 4.79 2k07A18 ASP 81 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 2k07A18 ASP 81 HB3 0.03 -0.06 0.19 -0.04 2.70 2.82 2k07A18 ILE 82 H 0.03 0.66 0.44 -0.55 8.25 8.84 2k07A18 ILE 82 HA 0.07 0.06 0.98 -0.75 4.18 4.54 2k07A18 ILE 82 HB 0.10 -0.03 0.03 -0.04 1.89 1.95 2k07A18 ILE 82 HG12 0.05 -0.01 -0.32 -0.04 1.49 1.16 2k07A18 ILE 82 HG13 0.12 -0.04 -0.40 -0.04 1.21 0.84 2k07A18 ILE 82 HG23 0.08 0.09 -0.13 -0.04 0.93 0.93 2k07A18 ILE 82 HD13 0.11 0.01 -0.22 -0.04 0.88 0.74 2k07A18 GLU 83 H 0.11 0.12 0.35 -0.55 8.60 8.63 2k07A18 GLU 83 HA 0.12 0.31 0.64 -0.75 4.29 4.61 2k07A18 GLU 83 HB2 0.08 0.06 0.22 -0.04 2.09 2.41 2k07A18 GLU 83 HB3 0.10 0.09 0.08 -0.04 1.99 2.22 2k07A18 GLU 83 HG2 0.05 -0.06 -0.04 -0.04 2.34 2.25 2k07A18 GLU 83 HG3 0.06 -0.03 -0.14 -0.04 2.34 2.19 2k07A18 PHE 84 H -0.09 0.62 0.42 -0.55 8.34 8.74 2k07A18 PHE 84 HA 0.01 0.12 0.47 -0.75 4.62 4.47 2k07A18 PHE 84 HB2 -0.04 0.17 -0.08 -0.04 3.15 3.15 2k07A18 PHE 84 HB3 -0.04 -0.08 0.11 -0.04 3.06 3.00 2k07A18 PHE 84 HD2 -0.02 0.06 -0.38 -0.04 7.28 6.90 2k07A18 PHE 84 HE2 -0.27 0.00 -0.21 -0.04 7.38 6.86 2k07A18 PHE 84 HZ -0.80 -0.01 -0.17 -0.04 7.32 6.30 2k07A18 ASP 85 H 0.23 0.33 0.23 -0.55 8.40 8.63 2k07A18 ASP 85 HA 0.13 0.33 1.14 -0.75 4.63 5.48 2k07A18 ASP 85 HB2 0.06 0.01 0.07 -0.04 2.71 2.82 2k07A18 ASP 85 HB3 0.06 -0.03 -0.01 -0.04 2.70 2.67 2k07A18 ILE 86 H 0.14 0.44 0.24 -0.55 8.25 8.52 2k07A18 ILE 86 HA 0.12 0.15 0.93 -0.75 4.18 4.64 2k07A18 ILE 86 HB 0.15 -0.07 0.29 -0.04 1.89 2.22 2k07A18 ILE 86 HG12 0.42 0.01 -0.18 -0.04 1.49 1.70 2k07A18 ILE 86 HG13 0.57 0.17 0.03 -0.04 1.21 1.95 2k07A18 ILE 86 HG23 -0.05 0.01 -0.02 -0.04 0.93 0.83 2k07A18 ILE 86 HD13 0.12 0.00 -0.13 -0.04 0.88 0.83 2k07A18 PRO 87 HA 0.01 0.07 0.46 -0.51 4.44 4.47 2k07A18 PRO 87 HB2 0.03 -0.14 -0.02 -0.04 2.28 2.11 2k07A18 PRO 87 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 2k07A18 PRO 87 HG2 0.07 0.07 -0.10 -0.04 2.03 2.03 2k07A18 PRO 87 HG3 0.02 0.09 0.01 -0.04 2.03 2.11 2k07A18 PRO 87 HD2 0.08 0.14 0.30 -0.04 3.68 4.16 2k07A18 PRO 87 HD3 0.06 0.13 -0.08 -0.04 3.65 3.73 2k07A18 ILE 88 H -0.01 0.17 0.16 -0.55 8.25 8.02 2k07A18 ILE 88 HA -0.05 0.13 0.41 -0.75 4.18 3.91 2k07A18 ILE 88 HB -0.01 0.01 0.05 -0.04 1.89 1.90 2k07A18 ILE 88 HG12 -0.09 0.05 0.01 -0.04 1.49 1.42 2k07A18 ILE 88 HG13 -0.04 -0.07 0.12 -0.04 1.21 1.18 2k07A18 ILE 88 HG23 -0.04 0.01 0.03 -0.04 0.93 0.89 2k07A18 ILE 88 HD13 -0.04 0.01 0.01 -0.04 0.88 0.82 2k07A18 THR 89 H 0.04 -0.03 -0.57 -0.55 8.28 7.17 2k07A18 THR 89 HA 0.05 0.18 0.57 -0.75 4.39 4.43 2k07A18 THR 89 HB 0.04 -0.01 0.04 -0.04 4.32 4.36 2k07A18 THR 89 HG23 0.02 0.01 -0.03 -0.04 1.22 1.17 2k07A18 TYR 90 H 0.17 0.22 -0.55 -0.55 8.29 7.59 2k07A18 TYR 90 HA 0.15 0.16 0.60 -0.75 4.56 4.72 2k07A18 TYR 90 HB2 0.11 0.05 0.05 -0.04 3.06 3.22 2k07A18 TYR 90 HB3 0.07 -0.02 0.08 -0.04 2.98 3.06 2k07A18 TYR 90 HD2 0.27 -0.01 -0.10 -0.04 7.15 7.27 2k07A18 TYR 90 HE2 0.41 -0.05 -0.06 -0.04 6.85 7.11 2k07A18 PRO 91 HA -0.57 0.09 0.25 -0.51 4.44 3.70 2k07A18 PRO 91 HB2 -0.21 0.08 -0.02 -0.04 2.28 2.08 2k07A18 PRO 91 HB3 -1.23 -0.04 -0.03 -0.04 2.02 0.68 2k07A18 PRO 91 HG2 -0.12 0.08 -0.15 -0.04 2.03 1.80 2k07A18 PRO 91 HG3 -0.15 -0.12 -0.11 -0.04 2.03 1.61 2k07A18 PRO 91 HD2 -0.03 0.11 0.03 -0.04 3.68 3.75 2k07A18 PRO 91 HD3 0.01 0.10 -0.08 -0.04 3.65 3.63 2k07A18 THR 92 H 0.04 0.20 -0.25 -0.55 8.28 7.72 2k07A18 THR 92 HA 0.08 0.04 0.37 -0.75 4.39 4.12 2k07A18 THR 92 HB 0.06 0.08 0.06 -0.04 4.32 4.47 2k07A18 THR 92 HG23 0.03 -0.02 -0.01 -0.04 1.22 1.19 2k07A18 THR 93 H 0.11 0.56 -0.08 -0.55 8.28 8.31 2k07A18 THR 93 HA -0.00 0.16 0.82 -0.75 4.39 4.61 2k07A18 THR 93 HB 0.01 -0.09 -0.12 -0.04 4.32 4.08 2k07A18 THR 93 HG23 -0.07 0.05 -0.04 -0.04 1.22 1.12 2k07A18 ALA 94 H -0.63 0.11 0.04 -0.55 8.40 7.38 2k07A18 ALA 94 HA -0.85 0.09 0.45 -0.75 4.34 3.27 2k07A18 ALA 94 HB3 -1.22 0.00 0.05 -0.04 1.41 0.20 2k07A18 PRO 95 HA -0.02 0.04 0.49 -0.51 4.44 4.43 2k07A18 PRO 95 HB2 -0.06 0.00 -0.12 -0.04 2.28 2.06 2k07A18 PRO 95 HB3 0.09 0.06 0.17 -0.04 2.02 2.29 2k07A18 PRO 95 HG2 -0.45 -0.03 0.02 -0.04 2.03 1.53 2k07A18 PRO 95 HG3 -0.09 0.01 0.02 -0.04 2.03 1.92 2k07A18 PRO 95 HD2 -0.45 0.04 0.19 -0.04 3.68 3.42 2k07A18 PRO 95 HD3 0.13 0.16 0.16 -0.04 3.65 4.07 2k07A18 GLU 96 H -0.01 0.16 0.19 -0.55 8.60 8.39 2k07A18 GLU 96 HA -0.13 0.14 0.54 -0.75 4.29 4.08 2k07A18 GLU 96 HB2 -0.04 -0.08 0.22 -0.04 2.09 2.15 2k07A18 GLU 96 HB3 -0.11 0.07 0.05 -0.04 1.99 1.96 2k07A18 GLU 96 HG2 -0.02 0.08 -0.01 -0.04 2.34 2.35 2k07A18 GLU 96 HG3 -0.03 -0.04 0.09 -0.04 2.34 2.33 2k07A18 ILE 97 H -0.24 0.24 0.23 -0.55 8.25 7.93 2k07A18 ILE 97 HA -0.02 0.02 0.60 -0.75 4.18 4.02 2k07A18 ILE 97 HB -0.39 -0.01 0.08 -0.04 1.89 1.53 2k07A18 ILE 97 HG12 -0.67 -0.03 -0.10 -0.04 1.49 0.66 2k07A18 ILE 97 HG13 -0.43 0.17 0.02 -0.04 1.21 0.93 2k07A18 ILE 97 HG23 -0.16 -0.00 -0.16 -0.04 0.93 0.57 2k07A18 ILE 97 HD13 -0.40 -0.01 -0.07 -0.04 0.88 0.36 2k07A18 ALA 98 H 0.05 0.45 0.44 -0.55 8.40 8.80 2k07A18 ALA 98 HA -0.08 0.36 0.45 -0.75 4.34 4.32 2k07A18 ALA 98 HB3 0.01 -0.06 0.14 -0.04 1.41 1.46 2k07A18 VAL 99 H 0.02 0.09 0.26 -0.55 8.24 8.07 2k07A18 VAL 99 HA 0.03 0.11 0.53 -0.75 4.13 4.04 2k07A18 VAL 99 HB -0.06 0.20 0.30 -0.04 2.12 2.51 2k07A18 VAL 99 HG13 -0.00 -0.04 -0.04 -0.04 0.97 0.84 2k07A18 VAL 99 HG23 -0.06 -0.02 -0.23 -0.04 0.95 0.60 2k07A18 PRO 100 HA 0.00 0.08 0.18 -0.51 4.44 4.20 2k07A18 PRO 100 HB2 0.02 0.07 -0.03 -0.04 2.28 2.30 2k07A18 PRO 100 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2k07A18 PRO 100 HG2 0.02 0.07 0.02 -0.04 2.03 2.10 2k07A18 PRO 100 HG3 0.01 0.01 0.04 -0.04 2.03 2.06 2k07A18 PRO 100 HD2 0.04 0.42 0.24 -0.04 3.68 4.34 2k07A18 PRO 100 HD3 0.03 -0.10 0.28 -0.04 3.65 3.82 2k07A18 GLU 101 H 0.05 0.11 -0.42 -0.55 8.60 7.80 2k07A18 GLU 101 HA 0.05 0.17 0.52 -0.75 4.29 4.27 2k07A18 GLU 101 HB2 0.10 -0.03 0.11 -0.04 2.09 2.23 2k07A18 GLU 101 HB3 0.18 -0.03 0.05 -0.04 1.99 2.16 2k07A18 GLU 101 HG2 0.19 -0.00 0.04 -0.04 2.34 2.53 2k07A18 GLU 101 HG3 0.17 0.04 -0.10 -0.04 2.34 2.40 2k07A18 LEU 102 H 0.02 0.27 -0.14 -0.55 8.37 7.97 2k07A18 LEU 102 HA 0.00 0.13 0.38 -0.75 4.35 4.11 2k07A18 LEU 102 HB2 -0.01 0.18 0.07 -0.04 1.64 1.84 2k07A18 LEU 102 HB3 -0.01 -0.11 0.11 -0.04 1.64 1.59 2k07A18 LEU 102 HG -0.13 -0.07 -0.02 -0.04 1.64 1.37 2k07A18 LEU 102 HD13 -0.13 0.00 -0.03 -0.04 0.93 0.74 2k07A18 LEU 102 HD23 -0.29 0.02 -0.08 -0.04 0.89 0.49 2k07A18 ASP 103 H 0.01 0.13 -0.60 -0.55 8.40 7.39 2k07A18 ASP 103 HA 0.00 0.02 0.39 -0.75 4.63 4.29 2k07A18 ASP 103 HB2 -0.01 -0.03 -0.04 -0.04 2.71 2.59 2k07A18 ASP 103 HB3 0.00 0.18 0.05 -0.04 2.70 2.89 2k07A18 GLY 104 H 0.01 0.18 0.17 -0.55 8.43 8.24 2k07A18 GLY 104 HA2 0.01 -0.00 0.31 -0.51 4.01 3.81 2k07A18 GLY 104 HA3 0.01 0.14 0.60 -0.51 4.01 4.25 2k07A18 LYS 105 H 0.01 0.36 -0.41 -0.55 8.42 7.82 2k07A18 LYS 105 HA -0.00 0.18 0.87 -0.75 4.32 4.61 2k07A18 LYS 105 HB2 -0.00 0.04 0.13 -0.04 1.87 1.99 2k07A18 LYS 105 HB3 -0.02 -0.08 -0.02 -0.04 1.79 1.63 2k07A18 LYS 105 HG2 0.02 -0.06 -0.06 -0.04 1.46 1.32 2k07A18 LYS 105 HG3 0.01 0.02 -0.09 -0.04 1.46 1.36 2k07A18 LYS 105 HD2 0.01 -0.02 -0.42 -0.04 1.69 1.22 2k07A18 LYS 105 HD3 0.02 0.12 -0.04 -0.04 1.68 1.74 2k07A18 LYS 105 HE2 0.04 -0.09 -0.02 -0.04 2.99 2.87 2k07A18 LYS 105 HE3 0.02 -0.06 -0.06 -0.04 2.99 2.84 2k07A18 THR 106 H 0.00 0.41 0.22 -0.55 8.28 8.37 2k07A18 THR 106 HA -0.03 0.14 0.63 -0.75 4.39 4.38 2k07A18 THR 106 HB -0.02 0.05 0.07 -0.04 4.32 4.38 2k07A18 THR 106 HG23 0.09 0.07 -0.02 -0.04 1.22 1.32 2k07A18 ALA 107 H -0.02 0.18 0.17 -0.55 8.40 8.18 2k07A18 ALA 107 HA 0.02 0.24 0.81 -0.75 4.34 4.66 2k07A18 ALA 107 HB3 -0.01 0.02 0.10 -0.04 1.41 1.49 2k07A18 LYS 108 H 0.05 0.01 -0.19 -0.55 8.42 7.74 2k07A18 LYS 108 HA 0.10 0.22 0.63 -0.75 4.32 4.51 2k07A18 LYS 108 HB2 0.13 -0.04 0.08 -0.04 1.87 2.00 2k07A18 LYS 108 HB3 0.31 0.07 0.22 -0.04 1.79 2.35 2k07A18 LYS 108 HG2 -0.08 -0.09 -0.07 -0.04 1.46 1.18 2k07A18 LYS 108 HG3 -0.26 0.01 0.02 -0.04 1.46 1.19 2k07A18 LYS 108 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 2k07A18 LYS 108 HD3 0.02 0.09 -0.03 -0.04 1.68 1.72 2k07A18 LYS 108 HE2 -0.13 -0.01 -0.02 -0.04 2.99 2.78 2k07A18 LYS 108 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.86 2k07A18 MET 109 H 0.10 0.14 -0.63 -0.55 8.47 7.53 2k07A18 MET 109 HA 0.12 0.18 1.00 -0.75 4.52 5.06 2k07A18 MET 109 HB2 0.04 -0.02 -0.01 -0.04 2.15 2.11 2k07A18 MET 109 HB3 -0.01 0.23 -0.01 -0.04 2.03 2.19 2k07A18 MET 109 HG2 -0.00 0.03 -0.32 -0.04 2.63 2.30 2k07A18 MET 109 HG3 0.12 -0.17 -0.29 -0.04 2.56 2.18 2k07A18 MET 109 HE3 -0.01 0.06 -0.05 -0.04 2.10 2.06 2k07A18 TYR 110 H -0.05 0.70 0.26 -0.55 8.29 8.65 2k07A18 TYR 110 HA 0.01 0.20 0.88 -0.75 4.56 4.89 2k07A18 TYR 110 HB2 0.00 -0.05 0.05 -0.04 3.06 3.02 2k07A18 TYR 110 HB3 0.01 0.04 -0.15 -0.04 2.98 2.85 2k07A18 TYR 110 HD2 -0.00 -0.02 -0.18 -0.04 7.15 6.91 2k07A18 TYR 110 HE2 -0.03 0.05 -0.10 -0.04 6.85 6.73 2k07A18 ARG 111 H 0.11 0.18 0.05 -0.55 8.46 8.25 2k07A18 ARG 111 HA 0.02 0.02 0.37 -0.75 4.34 4.00 2k07A18 ARG 111 HB2 -0.02 -0.03 -0.14 -0.04 1.90 1.68 2k07A18 ARG 111 HB3 -0.26 0.21 0.21 -0.04 1.80 1.92 2k07A18 ARG 111 HG2 -0.06 -0.01 -0.06 -0.04 1.67 1.50 2k07A18 ARG 111 HG3 -0.06 -0.02 -0.19 -0.04 1.67 1.37 2k07A18 ARG 111 HD2 0.03 -0.00 0.00 -0.04 3.22 3.21 2k07A18 ARG 111 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2k07A18 GLY 112 H -0.15 0.75 -0.61 -0.55 8.43 7.87 2k07A18 GLY 112 HA2 -0.03 0.06 0.19 -0.51 4.01 3.72 2k07A18 GLY 112 HA3 -0.05 0.01 0.41 -0.51 4.01 3.88 2k07A18 GLY 113 H -0.06 0.15 -0.03 -0.55 8.43 7.94 2k07A18 GLY 113 HA2 -0.05 0.19 0.54 -0.51 4.01 4.17 2k07A18 GLY 113 HA3 -0.05 -0.04 0.31 -0.51 4.01 3.72 2k07A18 LYS 114 H -0.15 0.47 -0.40 -0.55 8.42 7.79 2k07A18 LYS 114 HA -0.18 0.29 0.61 -0.75 4.32 4.28 2k07A18 LYS 114 HB2 -0.51 0.09 0.04 -0.04 1.87 1.45 2k07A18 LYS 114 HB3 -0.42 0.02 -0.03 -0.04 1.79 1.32 2k07A18 LYS 114 HG2 -0.14 0.05 -0.07 -0.04 1.46 1.26 2k07A18 LYS 114 HG3 -0.15 -0.07 -0.59 -0.04 1.46 0.61 2k07A18 LYS 114 HD2 -0.23 -0.03 -0.11 -0.04 1.69 1.28 2k07A18 LYS 114 HD3 -0.19 -0.01 -0.05 -0.04 1.68 1.39 2k07A18 LYS 114 HE2 -0.08 -0.02 -0.10 -0.04 2.99 2.75 2k07A18 LYS 114 HE3 -0.06 -0.03 -0.06 -0.04 2.99 2.80 2k07A18 ILE 115 H -0.23 0.70 0.25 -0.55 8.25 8.42 2k07A18 ILE 115 HA -0.02 0.09 0.58 -0.75 4.18 4.08 2k07A18 ILE 115 HB -0.77 0.03 0.02 -0.04 1.89 1.12 2k07A18 ILE 115 HG12 -0.45 0.13 0.11 -0.04 1.49 1.24 2k07A18 ILE 115 HG13 -0.53 -0.05 -0.26 -0.04 1.21 0.33 2k07A18 ILE 115 HG23 -0.41 0.03 -0.08 -0.04 0.93 0.43 2k07A18 ILE 115 HD13 -1.36 -0.02 -0.11 -0.04 0.88 -0.65 2k07A18 CYS 116 H 0.28 0.66 0.37 -0.55 8.50 9.25 2k07A18 CYS 116 HA 0.25 0.09 0.94 -0.75 4.58 5.11 2k07A18 CYS 116 HB2 0.34 -0.04 -0.04 -0.04 2.97 3.19 2k07A18 CYS 116 HB3 0.22 0.00 0.12 -0.04 2.97 3.27 2k07A18 LEU 117 H 0.08 0.13 0.11 -0.55 8.37 8.14 2k07A18 LEU 117 HA 0.26 0.08 0.49 -0.75 4.35 4.44 2k07A18 LEU 117 HB2 0.12 0.02 0.04 -0.04 1.64 1.77 2k07A18 LEU 117 HB3 0.33 -0.08 0.06 -0.04 1.64 1.92 2k07A18 LEU 117 HG -0.05 0.05 0.00 -0.04 1.64 1.60 2k07A18 LEU 117 HD13 0.09 0.01 -0.05 -0.04 0.93 0.94 2k07A18 LEU 117 HD23 -0.17 0.00 -0.09 -0.04 0.89 0.59 2k07A18 THR 118 H 0.28 0.09 0.17 -0.55 8.28 8.27 2k07A18 THR 118 HA 0.07 0.19 0.39 -0.75 4.39 4.29 2k07A18 THR 118 HB 0.02 -0.06 0.15 -0.04 4.32 4.39 2k07A18 THR 118 HG23 0.03 0.05 0.08 -0.04 1.22 1.35 2k07A18 ASP 119 H -0.08 0.19 0.19 -0.55 8.40 8.15 2k07A18 ASP 119 HA -0.04 0.14 0.27 -0.75 4.63 4.25 2k07A18 ASP 119 HB2 -0.34 -0.02 0.09 -0.04 2.71 2.39 2k07A18 ASP 119 HB3 -0.13 0.05 0.09 -0.04 2.70 2.67 2k07A18 HIS 120 H -0.04 -0.04 -0.33 -0.55 8.41 7.46 2k07A18 HIS 120 HA 0.04 0.23 0.73 -0.75 4.63 4.86 2k07A18 HIS 120 HB2 0.09 -0.03 0.04 -0.04 3.26 3.32 2k07A18 HIS 120 HB3 0.06 0.06 0.01 -0.04 3.20 3.28 2k07A18 HIS 120 HD2 0.02 0.07 -0.08 -0.04 6.97 6.93 2k07A18 HIS 120 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 2k07A18 PHE 121 H 0.27 -0.00 -0.15 -0.55 8.34 7.91 2k07A18 PHE 121 HA 0.09 0.11 0.31 -0.75 4.62 4.37 2k07A18 PHE 121 HB2 0.11 0.01 0.11 -0.04 3.15 3.33 2k07A18 PHE 121 HB3 0.09 -0.05 0.10 -0.04 3.06 3.17 2k07A18 PHE 121 HD2 0.07 -0.02 -0.05 -0.04 7.28 7.24 2k07A18 PHE 121 HE2 0.11 0.01 -0.09 -0.04 7.38 7.37 2k07A18 PHE 121 HZ 0.38 -0.04 -0.13 -0.04 7.32 7.48 2k07A18 LYS 122 H 0.14 0.43 -0.22 -0.55 8.42 8.21 2k07A18 LYS 122 HA -0.04 0.00 0.32 -0.75 4.32 3.85 2k07A18 LYS 122 HB2 0.04 0.03 -0.02 -0.04 1.87 1.88 2k07A18 LYS 122 HB3 0.01 0.09 -0.00 -0.04 1.79 1.85 2k07A18 LYS 122 HG2 -0.02 0.01 -0.19 -0.04 1.46 1.21 2k07A18 LYS 122 HG3 -0.04 -0.05 0.02 -0.04 1.46 1.34 2k07A18 LYS 122 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.58 2k07A18 LYS 122 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.57 2k07A18 LYS 122 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2k07A18 LYS 122 HE3 -0.07 -0.00 -0.03 -0.04 2.99 2.84 2k07A18 PRO 123 HA -0.01 0.08 0.52 -0.51 4.44 4.53 2k07A18 PRO 123 HB2 -0.01 0.03 -0.04 -0.04 2.28 2.22 2k07A18 PRO 123 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 2k07A18 PRO 123 HG2 0.04 0.16 0.05 -0.04 2.03 2.24 2k07A18 PRO 123 HG3 0.03 0.08 0.09 -0.04 2.03 2.19 2k07A18 PRO 123 HD2 0.05 -0.09 -0.61 -0.04 3.68 2.98 2k07A18 PRO 123 HD3 0.01 0.11 -0.00 -0.04 3.65 3.73 2k07A18 LEU 124 H -0.05 0.30 -0.41 -0.55 8.37 7.66 2k07A18 LEU 124 HA -0.11 0.04 0.40 -0.75 4.35 3.93 2k07A18 LEU 124 HB2 -0.01 0.15 0.10 -0.04 1.64 1.84 2k07A18 LEU 124 HB3 -0.22 0.07 0.16 -0.04 1.64 1.61 2k07A18 LEU 124 HG -0.21 -0.00 -0.15 -0.04 1.64 1.23 2k07A18 LEU 124 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 2k07A18 LEU 124 HD23 0.13 -0.02 -0.06 -0.04 0.89 0.90 2k07A18 TRP 125 H -0.21 0.52 -0.21 -0.55 7.97 7.52 2k07A18 TRP 125 HA -0.65 -0.00 0.39 -0.75 4.62 3.61 2k07A18 TRP 125 HB2 -0.58 -0.02 0.12 -0.04 3.23 2.71 2k07A18 TRP 125 HB3 -0.29 0.16 0.19 -0.04 3.23 3.25 2k07A18 TRP 125 HD1 -0.14 0.18 -0.22 -0.04 7.22 7.00 2k07A18 TRP 125 HE1 -0.09 0.54 -0.39 -0.04 10.20 10.21 2k07A18 TRP 125 HE3 -0.19 0.01 -0.04 -0.04 7.59 7.33 2k07A18 TRP 125 HZ2 0.04 -0.02 -0.17 -0.04 7.44 7.26 2k07A18 TRP 125 HZ3 0.44 -0.08 -0.06 -0.04 7.13 7.39 2k07A18 TRP 125 HH2 0.24 -0.08 -0.21 -0.04 7.19 7.09 2k07A18 ALA 126 H 0.05 0.24 -0.16 -0.55 8.40 7.98 2k07A18 ALA 126 HA -0.10 0.08 0.38 -0.75 4.34 3.95 2k07A18 ALA 126 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 2k07A18 ARG 127 H -0.16 0.16 -0.71 -0.55 8.46 7.20 2k07A18 ARG 127 HA -0.11 0.05 0.60 -0.75 4.34 4.13 2k07A18 ARG 127 HB2 -0.09 0.10 0.09 -0.04 1.90 1.96 2k07A18 ARG 127 HB3 -0.15 0.09 0.12 -0.04 1.80 1.82 2k07A18 ARG 127 HG2 -0.07 -0.02 0.08 -0.04 1.67 1.62 2k07A18 ARG 127 HG3 -0.06 -0.09 -0.01 -0.04 1.67 1.47 2k07A18 ARG 127 HD2 -0.10 -0.02 -0.10 -0.04 3.22 2.96 2k07A18 ARG 127 HD3 -0.10 0.08 -0.08 -0.04 3.22 3.07 2k07A18 ASN 128 H -0.38 0.33 -0.16 -0.55 8.53 7.77 2k07A18 ASN 128 HA -0.22 0.06 0.58 -0.75 4.76 4.42 2k07A18 ASN 128 HB2 -0.99 0.05 0.17 -0.04 2.88 2.07 2k07A18 ASN 128 HB3 -0.44 -0.08 0.04 -0.04 2.79 2.27 2k07A18 ASN 128 HD21 -0.30 -0.10 -0.07 -0.04 7.03 6.52 2k07A18 ASN 128 HD22 -1.14 -0.07 -0.06 -0.04 7.74 6.43 2k07A18 VAL 129 H -0.47 0.32 0.04 -0.55 8.24 7.58 2k07A18 VAL 129 HA -0.27 -0.13 0.40 -0.75 4.13 3.38 2k07A18 VAL 129 HB -0.21 0.08 0.05 -0.04 2.12 2.00 2k07A18 VAL 129 HG13 -0.13 -0.04 -0.18 -0.04 0.97 0.58 2k07A18 VAL 129 HG23 -0.60 0.11 -0.02 -0.04 0.95 0.39 2k07A18 PRO 130 HA -0.13 0.04 0.26 -0.51 4.44 4.10 2k07A18 PRO 130 HB2 -0.05 -0.22 0.21 -0.04 2.28 2.18 2k07A18 PRO 130 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 2k07A18 PRO 130 HG2 -0.05 0.03 0.01 -0.04 2.03 1.99 2k07A18 PRO 130 HG3 -0.04 0.00 0.09 -0.04 2.03 2.04 2k07A18 PRO 130 HD2 -0.07 0.12 0.08 -0.04 3.68 3.77 2k07A18 PRO 130 HD3 -0.06 0.08 0.36 -0.04 3.65 3.99 2k07A18 LYS 131 H -0.05 0.14 0.07 -0.55 8.42 8.03 2k07A18 LYS 131 HA -0.05 0.09 0.41 -0.75 4.32 4.02 2k07A18 LYS 131 HB2 -0.06 0.40 0.06 -0.04 1.87 2.23 2k07A18 LYS 131 HB3 -0.07 -0.06 0.05 -0.04 1.79 1.67 2k07A18 LYS 131 HG2 -0.04 -0.06 -0.14 -0.04 1.46 1.18 2k07A18 LYS 131 HG3 -0.04 0.03 -0.07 -0.04 1.46 1.34 2k07A18 LYS 131 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.59 2k07A18 LYS 131 HD3 -0.02 0.09 0.05 -0.04 1.68 1.75 2k07A18 LYS 131 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.92 2k07A18 LYS 131 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2k07A18 PHE 132 H -0.07 0.50 -0.92 -0.55 8.34 7.29 2k07A18 PHE 132 HA -0.52 0.06 0.35 -0.75 4.62 3.76 2k07A18 PHE 132 HB2 -0.50 0.19 -0.09 -0.04 3.15 2.71 2k07A18 PHE 132 HB3 -0.76 -0.03 -0.15 -0.04 3.06 2.07 2k07A18 PHE 132 HD2 -0.81 0.04 -0.06 -0.04 7.28 6.41 2k07A18 PHE 132 HE2 0.08 -0.03 -0.11 -0.04 7.38 7.28 2k07A18 PHE 132 HZ 0.13 -0.00 -0.10 -0.04 7.32 7.30 2k07A18 GLY 133 H -0.84 0.16 0.17 -0.55 8.43 7.39 2k07A18 GLY 133 HA2 0.13 0.24 0.86 -0.51 4.01 4.73 2k07A18 GLY 133 HA3 0.16 0.06 0.26 -0.51 4.01 3.99 2k07A18 LEU 134 H 0.20 0.22 0.17 -0.55 8.37 8.41 2k07A18 LEU 134 HA 0.33 0.14 0.33 -0.75 4.35 4.40 2k07A18 LEU 134 HB2 0.17 0.07 0.09 -0.04 1.64 1.93 2k07A18 LEU 134 HB3 -0.03 0.01 0.10 -0.04 1.64 1.67 2k07A18 LEU 134 HG -0.26 -0.03 -0.19 -0.04 1.64 1.12 2k07A18 LEU 134 HD13 -0.10 0.01 -0.01 -0.04 0.93 0.78 2k07A18 LEU 134 HD23 -0.81 0.02 -0.09 -0.04 0.89 -0.03 2k07A18 ALA 135 H -0.00 0.15 -0.03 -0.55 8.40 7.98 2k07A18 ALA 135 HA -0.06 0.07 0.41 -0.75 4.34 4.00 2k07A18 ALA 135 HB3 -0.12 0.06 -0.06 -0.04 1.41 1.25 2k07A18 HIS 136 H -0.08 0.08 -0.58 -0.55 8.41 7.29 2k07A18 HIS 136 HA -0.24 0.13 0.40 -0.75 4.63 4.17 2k07A18 HIS 136 HB2 -0.88 0.20 0.12 -0.04 3.26 2.65 2k07A18 HIS 136 HB3 -0.91 0.02 0.02 -0.04 3.20 2.30 2k07A18 HIS 136 HD2 -0.28 -0.04 -0.01 -0.04 6.97 6.60 2k07A18 HIS 136 HE1 -0.15 0.20 -0.06 -0.04 7.75 7.69 2k07A18 LEU 137 H 0.21 0.28 -0.31 -0.55 8.37 8.00 2k07A18 LEU 137 HA 0.58 0.07 0.39 -0.75 4.35 4.63 2k07A18 LEU 137 HB2 0.69 0.04 0.09 -0.04 1.64 2.42 2k07A18 LEU 137 HB3 0.12 0.22 0.17 -0.04 1.64 2.11 2k07A18 LEU 137 HG -0.08 -0.09 -0.22 -0.04 1.64 1.21 2k07A18 LEU 137 HD13 0.16 -0.00 0.01 -0.04 0.93 1.05 2k07A18 LEU 137 HD23 -0.38 0.02 -0.02 -0.04 0.89 0.46 2k07A18 MET 138 H -0.04 0.39 -0.24 -0.55 8.47 8.03 2k07A18 MET 138 HA -0.11 -0.02 0.43 -0.75 4.52 4.06 2k07A18 MET 138 HB2 -0.16 0.19 0.12 -0.04 2.15 2.25 2k07A18 MET 138 HB3 -0.51 -0.02 -0.00 -0.04 2.03 1.45 2k07A18 MET 138 HG2 -0.20 -0.05 -0.05 -0.04 2.63 2.29 2k07A18 MET 138 HG3 -0.13 0.19 0.04 -0.04 2.56 2.62 2k07A18 MET 138 HE3 -0.15 -0.01 -0.17 -0.04 2.10 1.73 2k07A18 ALA 139 H -0.17 0.38 -0.25 -0.55 8.40 7.81 2k07A18 ALA 139 HA 0.16 0.07 0.42 -0.75 4.34 4.24 2k07A18 ALA 139 HB3 -0.52 0.03 0.07 -0.04 1.41 0.94 2k07A18 LEU 140 H 0.07 0.63 0.01 -0.55 8.37 8.53 2k07A18 LEU 140 HA 0.05 0.11 0.47 -0.75 4.35 4.23 2k07A18 LEU 140 HB2 0.41 0.11 0.05 -0.04 1.64 2.17 2k07A18 LEU 140 HB3 0.29 -0.05 0.10 -0.04 1.64 1.94 2k07A18 LEU 140 HG 0.10 -0.00 0.02 -0.04 1.64 1.72 2k07A18 LEU 140 HD13 0.31 -0.00 -0.02 -0.04 0.93 1.17 2k07A18 LEU 140 HD23 0.10 0.01 -0.06 -0.04 0.89 0.89 2k07A18 GLY 141 H 0.01 0.15 -0.48 -0.55 8.43 7.56 2k07A18 GLY 141 HA2 -0.89 0.14 0.95 -0.51 4.01 3.71 2k07A18 GLY 141 HA3 -0.26 0.06 0.34 -0.51 4.01 3.64 2k07A18 LEU 142 H -0.04 0.51 0.19 -0.55 8.37 8.48 2k07A18 LEU 142 HA -0.04 -0.00 0.29 -0.75 4.35 3.85 2k07A18 LEU 142 HB2 -0.10 -0.03 0.09 -0.04 1.64 1.56 2k07A18 LEU 142 HB3 0.14 0.21 0.22 -0.04 1.64 2.17 2k07A18 LEU 142 HG 0.32 0.02 -0.21 -0.04 1.64 1.73 2k07A18 LEU 142 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.76 2k07A18 LEU 142 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.73 2k07A18 GLY 143 H 0.15 0.43 -0.09 -0.55 8.43 8.38 2k07A18 GLY 143 HA2 -0.40 -0.01 0.35 -0.51 4.01 3.44 2k07A18 GLY 143 HA3 -0.24 0.17 0.30 -0.51 4.01 3.73 2k07A18 PRO 144 HA -0.06 0.04 0.36 -0.51 4.44 4.26 2k07A18 PRO 144 HB2 -0.08 0.06 -0.05 -0.04 2.28 2.17 2k07A18 PRO 144 HB3 -0.05 -0.02 0.04 -0.04 2.02 1.95 2k07A18 PRO 144 HG2 -0.08 0.26 -0.15 -0.04 2.03 2.02 2k07A18 PRO 144 HG3 -0.04 -0.00 0.01 -0.04 2.03 1.96 2k07A18 PRO 144 HD2 -0.06 0.00 -0.73 -0.04 3.68 2.85 2k07A18 PRO 144 HD3 -0.05 0.35 0.02 -0.04 3.65 3.94 2k07A18 TRP 145 H 0.10 0.53 -0.39 -0.55 7.97 7.66 2k07A18 TRP 145 HA -0.12 -0.02 0.40 -0.75 4.62 4.12 2k07A18 TRP 145 HB2 -0.17 0.13 0.09 -0.04 3.23 3.24 2k07A18 TRP 145 HB3 -0.11 0.09 0.12 -0.04 3.23 3.29 2k07A18 TRP 145 HD1 -0.08 -0.16 0.06 -0.04 7.22 7.00 2k07A18 TRP 145 HE1 -0.03 0.65 0.11 -0.04 10.20 10.88 2k07A18 TRP 145 HE3 -0.12 0.07 -0.32 -0.04 7.59 7.19 2k07A18 TRP 145 HZ2 -0.04 0.09 0.04 -0.04 7.44 7.48 2k07A18 TRP 145 HZ3 -0.16 -0.02 -0.08 -0.04 7.13 6.83 2k07A18 TRP 145 HH2 -0.09 -0.03 -0.08 -0.04 7.19 6.94 2k07A18 LEU 146 H 0.19 0.71 -0.05 -0.55 8.37 8.68 2k07A18 LEU 146 HA 0.01 -0.04 0.43 -0.75 4.35 4.00 2k07A18 LEU 146 HB2 -0.04 0.20 0.15 -0.04 1.64 1.91 2k07A18 LEU 146 HB3 -0.14 -0.09 0.03 -0.04 1.64 1.40 2k07A18 LEU 146 HG 0.25 0.30 0.08 -0.04 1.64 2.23 2k07A18 LEU 146 HD13 0.35 -0.02 -0.09 -0.04 0.93 1.13 2k07A18 LEU 146 HD23 0.23 -0.04 -0.03 -0.04 0.89 1.02 2k07A18 ALA 147 H -0.11 0.45 -0.30 -0.55 8.40 7.89 2k07A18 ALA 147 HA -0.19 -0.01 0.34 -0.75 4.34 3.73 2k07A18 ALA 147 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 2k07A18 VAL 148 H -0.28 0.34 -0.72 -0.55 8.24 7.03 2k07A18 VAL 148 HA -0.18 0.05 0.49 -0.75 4.13 3.74 2k07A18 VAL 148 HB -0.62 0.12 0.24 -0.04 2.12 1.81 2k07A18 VAL 148 HG13 -0.29 -0.03 -0.06 -0.04 0.97 0.54 2k07A18 VAL 148 HG23 -0.26 0.04 0.11 -0.04 0.95 0.79 2k07A18 GLU 149 H -0.43 0.21 0.07 -0.55 8.60 7.91 2k07A18 GLU 149 HA -0.19 0.19 0.89 -0.75 4.29 4.43 2k07A18 GLU 149 HB2 -0.20 -0.04 0.16 -0.04 2.09 1.97 2k07A18 GLU 149 HB3 -0.24 0.09 -0.16 -0.04 1.99 1.64 2k07A18 GLU 149 HG2 -0.53 0.04 -0.02 -0.04 2.34 1.78 2k07A18 GLU 149 HG3 -0.42 0.04 -0.13 -0.04 2.34 1.79 2k07A18 ILE 150 H -0.33 0.47 0.17 -0.55 8.25 8.01 2k07A18 ILE 150 HA -0.26 0.06 0.67 -0.75 4.18 3.89 2k07A18 ILE 150 HB -0.51 0.25 0.17 -0.04 1.89 1.77 2k07A18 ILE 150 HG12 -0.29 0.03 0.21 -0.04 1.49 1.39 2k07A18 ILE 150 HG13 -0.25 -0.04 0.07 -0.04 1.21 0.96 2k07A18 ILE 150 HG23 -0.26 -0.02 -0.15 -0.04 0.93 0.46 2k07A18 ILE 150 HD13 -0.30 -0.01 -0.01 -0.04 0.88 0.51 2k07A18 PRO 151 HA -0.31 0.08 0.44 -0.51 4.44 4.14 2k07A18 PRO 151 HB2 0.08 0.05 -0.07 -0.04 2.28 2.30 2k07A18 PRO 151 HB3 0.28 0.04 0.07 -0.04 2.02 2.37 2k07A18 PRO 151 HG2 -0.07 0.09 -0.08 -0.04 2.03 1.93 2k07A18 PRO 151 HG3 0.05 0.11 0.03 -0.04 2.03 2.18 2k07A18 PRO 151 HD2 -0.29 0.02 0.08 -0.04 3.68 3.46 2k07A18 PRO 151 HD3 -0.56 0.15 0.05 -0.04 3.65 3.24 2k07A18 ASP 152 H -0.14 0.10 -0.63 -0.55 8.40 7.18 2k07A18 ASP 152 HA -0.06 0.08 0.39 -0.75 4.63 4.29 2k07A18 ASP 152 HB2 -0.09 0.09 0.11 -0.04 2.71 2.78 2k07A18 ASP 152 HB3 -0.14 0.08 0.17 -0.04 2.70 2.77 2k07A18 LEU 153 H -0.15 0.56 -0.16 -0.55 8.37 8.07 2k07A18 LEU 153 HA -0.08 0.04 0.39 -0.75 4.35 3.94 2k07A18 LEU 153 HB2 -0.13 0.07 0.19 -0.04 1.64 1.72 2k07A18 LEU 153 HB3 -0.14 0.14 0.17 -0.04 1.64 1.77 2k07A18 LEU 153 HG -0.06 -0.07 -0.13 -0.04 1.64 1.34 2k07A18 LEU 153 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.81 2k07A18 LEU 153 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.72 2k07A18 ILE 154 H -0.17 0.36 -0.38 -0.55 8.25 7.50 2k07A18 ILE 154 HA -0.11 -0.02 0.54 -0.75 4.18 3.84 2k07A18 ILE 154 HB -0.41 0.15 0.14 -0.04 1.89 1.73 2k07A18 ILE 154 HG12 -0.39 -0.04 0.01 -0.04 1.49 1.02 2k07A18 ILE 154 HG13 -0.26 0.23 0.09 -0.04 1.21 1.23 2k07A18 ILE 154 HG23 -0.03 0.01 -0.02 -0.04 0.93 0.86 2k07A18 ILE 154 HD13 -0.36 -0.03 -0.05 -0.04 0.88 0.40 2k07A18 GLN 155 H -0.08 0.45 -0.10 -0.55 8.47 8.19 2k07A18 GLN 155 HA 0.05 0.04 0.42 -0.75 4.36 4.12 2k07A18 GLN 155 HB2 -0.00 0.06 0.15 -0.04 2.15 2.31 2k07A18 GLN 155 HB3 0.03 -0.04 0.08 -0.04 2.02 2.05 2k07A18 GLN 155 HG2 0.06 0.20 0.10 -0.04 2.40 2.72 2k07A18 GLN 155 HG3 0.09 -0.06 -0.01 -0.04 2.39 2.37 2k07A18 GLN 155 HE21 0.20 -0.01 -0.01 -0.04 6.97 7.10 2k07A18 GLN 155 HE22 0.12 -0.03 -0.00 -0.04 7.69 7.74 2k07A18 LYS 156 H -0.04 0.44 -0.35 -0.55 8.42 7.91 2k07A18 LYS 156 HA -0.01 0.02 0.46 -0.75 4.32 4.03 2k07A18 LYS 156 HB2 -0.04 0.14 0.12 -0.04 1.87 2.05 2k07A18 LYS 156 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.73 2k07A18 LYS 156 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.34 2k07A18 LYS 156 HG3 -0.04 0.25 -0.04 -0.04 1.46 1.58 2k07A18 LYS 156 HD2 -0.06 -0.07 -0.10 -0.04 1.69 1.41 2k07A18 LYS 156 HD3 -0.06 -0.04 -0.04 -0.04 1.68 1.50 2k07A18 LYS 156 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 2k07A18 LYS 156 HE3 -0.03 0.03 -0.00 -0.04 2.99 2.96 2k07A18 GLY 157 H -0.00 0.32 -0.61 -0.55 8.43 7.60 2k07A18 GLY 157 HA2 0.02 0.06 0.21 -0.51 4.01 3.79 2k07A18 GLY 157 HA3 0.02 0.10 0.60 -0.51 4.01 4.21 2k07A18 VAL 158 H -0.01 0.25 0.01 -0.55 8.24 7.93 2k07A18 VAL 158 HA 0.01 0.14 0.65 -0.75 4.13 4.17 2k07A18 VAL 158 HB -0.02 0.03 0.08 -0.04 2.12 2.16 2k07A18 VAL 158 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 2k07A18 VAL 158 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.83 2k07A18 ILE 159 H -0.02 0.15 0.05 -0.55 8.25 7.89 2k07A18 ILE 159 HA 0.03 0.18 0.87 -0.75 4.18 4.51 2k07A18 ILE 159 HB -0.12 -0.04 0.09 -0.04 1.89 1.79 2k07A18 ILE 159 HG12 0.02 0.08 -0.14 -0.04 1.49 1.41 2k07A18 ILE 159 HG13 -0.02 -0.04 -0.20 -0.04 1.21 0.90 2k07A18 ILE 159 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 2k07A18 ILE 159 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.76 2k07A18 GLN 160 H 0.08 0.25 0.07 -0.55 8.47 8.31 2k07A18 GLN 160 HA 0.14 0.18 0.92 -0.75 4.36 4.85 2k07A18 GLN 160 HB2 0.07 0.08 -0.11 -0.04 2.15 2.15 2k07A18 GLN 160 HB3 0.08 -0.01 0.08 -0.04 2.02 2.13 2k07A18 GLN 160 HG2 0.09 -0.05 -0.28 -0.04 2.40 2.11 2k07A18 GLN 160 HG3 0.09 0.03 -0.03 -0.04 2.39 2.43 2k07A18 GLN 160 HE21 0.06 -0.04 -0.06 -0.04 6.97 6.89 2k07A18 GLN 160 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.65 2k07A18 HIS 161 H 0.25 0.27 0.09 -0.55 8.41 8.47 2k07A18 HIS 161 HA 0.08 0.13 0.93 -0.75 4.63 5.02 2k07A18 HIS 161 HB2 0.33 -0.01 -0.28 -0.04 3.26 3.26 2k07A18 HIS 161 HB3 0.11 0.02 -0.06 -0.04 3.20 3.22 2k07A18 HIS 161 HD2 -0.53 -0.08 -0.15 -0.04 6.97 6.16 2k07A18 HIS 161 HE1 0.00 -0.06 0.05 -0.04 7.75 7.70 2k07A18 LYS 162 H 0.07 0.12 0.10 -0.55 8.42 8.16 2k07A18 LYS 162 HA -0.03 0.13 0.60 -0.75 4.32 4.27 2k07A18 LYS 162 HB2 -0.04 -0.04 0.23 -0.04 1.87 1.98 2k07A18 LYS 162 HB3 -0.05 0.02 0.07 -0.04 1.79 1.79 2k07A18 LYS 162 HG2 0.04 0.00 -0.02 -0.04 1.46 1.44 2k07A18 LYS 162 HG3 0.02 0.01 0.03 -0.04 1.46 1.47 2k07A18 LYS 162 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 2k07A18 LYS 162 HD3 0.01 0.04 -0.02 -0.04 1.68 1.68 2k07A18 LYS 162 HE2 0.03 0.02 -0.04 -0.04 2.99 2.95 2k07A18 LYS 162 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2k07A18 GLU 163 H -0.24 0.08 0.12 -0.55 8.60 8.02 2k07A18 GLU 163 HA -0.17 0.26 0.84 -0.75 4.29 4.46 2k07A18 GLU 163 HB2 -0.09 0.03 0.01 -0.04 2.09 1.99 2k07A18 GLU 163 HB3 -0.08 -0.16 0.12 -0.04 1.99 1.82 2k07A18 GLU 163 HG2 -0.06 -0.04 -0.14 -0.04 2.34 2.05 2k07A18 GLU 163 HG3 -0.04 0.02 -0.01 -0.04 2.34 2.27 2k07A18 LYS 164 H -0.11 0.11 0.19 -0.55 8.42 8.06 2k07A18 LYS 164 HA -0.07 0.24 0.89 -0.75 4.32 4.64 2k07A18 LYS 164 HB2 -0.04 0.02 0.19 -0.04 1.87 1.99 2k07A18 LYS 164 HB3 -0.02 0.05 0.13 -0.04 1.79 1.91 2k07A18 LYS 164 HG2 -0.09 -0.09 0.09 -0.04 1.46 1.33 2k07A18 LYS 164 HG3 -0.10 0.03 0.06 -0.04 1.46 1.40 2k07A18 LYS 164 HD2 -0.02 0.01 0.05 -0.04 1.69 1.69 2k07A18 LYS 164 HD3 -0.03 0.02 0.15 -0.04 1.68 1.77 2k07A18 LYS 164 HE2 -0.03 -0.05 0.09 -0.04 2.99 2.95 2k07A18 LYS 164 HE3 -0.02 0.00 0.04 -0.04 2.99 2.97 2k07A18 CYS 165 H -0.05 0.02 0.12 -0.55 8.50 8.05 2k07A18 CYS 165 HA -0.02 0.01 0.30 -0.75 4.58 4.12 2k07A18 CYS 165 HB2 0.01 0.28 -0.05 -0.04 2.97 3.17 2k07A18 CYS 165 HB3 0.00 -0.01 0.07 -0.04 2.97 3.00 2k07A18 ASN 166 H -0.00 0.07 -1.05 -0.55 8.53 7.01 2k07A18 ASN 166 HA -0.00 0.16 0.89 -0.75 4.76 5.06 2k07A18 ASN 166 HB2 -0.01 0.03 -0.04 -0.04 2.88 2.81 2k07A18 ASN 166 HB3 0.03 0.03 -0.01 -0.04 2.79 2.80 2k07A18 ASN 166 HD21 0.10 -0.02 -0.03 -0.04 7.03 7.04 2k07A18 ASN 166 HD22 0.11 0.03 -0.02 -0.04 7.74 7.82 2k07A18 GLN 167 H -0.01 0.18 0.11 -0.55 8.47 8.20 2k07A18 GLN 167 HA -0.01 0.17 0.87 -0.75 4.36 4.63 2k07A18 GLN 167 HB2 0.00 0.02 -0.04 -0.04 2.15 2.09 2k07A18 GLN 167 HB3 -0.00 -0.03 0.05 -0.04 2.02 1.99 2k07A18 GLN 167 HG2 0.04 0.07 -0.53 -0.04 2.40 1.94 2k07A18 GLN 167 HG3 0.03 0.01 -0.04 -0.04 2.39 2.35 2k07A18 GLN 167 HE21 0.01 -0.06 -0.16 -0.04 6.97 6.72 2k07A18 GLN 167 HE22 0.09 -0.00 -0.05 -0.04 7.69 7.70 2k07A18 LEU 168 H -0.02 0.18 0.04 -0.55 8.37 8.02 2k07A18 LEU 168 HA -0.08 0.04 0.64 -0.75 4.35 4.19 2k07A18 LEU 168 HB2 -0.06 0.00 0.07 -0.04 1.64 1.60 2k07A18 LEU 168 HB3 -0.02 -0.01 0.15 -0.04 1.64 1.72 2k07A18 LEU 168 HG -0.03 0.12 -0.17 -0.04 1.64 1.52 2k07A18 LEU 168 HD13 -0.14 -0.02 -0.00 -0.04 0.93 0.73 2k07A18 LEU 168 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 2k07A18 GLU 169 H -0.07 0.14 0.17 -0.55 8.60 8.30 2k07A18 GLU 169 HA -0.07 0.01 0.15 -0.75 4.29 3.63 2k07A18 GLU 169 HB2 -0.08 0.05 0.10 -0.04 2.09 2.12 2k07A18 GLU 169 HB3 -0.08 -0.01 0.01 -0.04 1.99 1.87 2k07A18 GLU 169 HG2 -0.11 -0.00 -0.04 -0.04 2.34 2.14 2k07A18 GLU 169 HG3 -0.16 0.03 -0.21 -0.04 2.34 1.96 2k07A18 HIS 170 H -0.46 0.11 0.08 -0.55 8.41 7.60 2k07A18 HIS 170 HA 0.04 0.21 0.85 -0.75 4.63 4.97 2k07A18 HIS 170 HB2 -0.02 -0.01 0.01 -0.04 3.26 3.20 2k07A18 HIS 170 HB3 0.01 0.08 0.01 -0.04 3.20 3.25 2k07A18 HIS 170 HD2 -0.02 0.07 0.01 -0.04 6.97 6.99 2k07A18 HIS 170 HE1 -0.05 -0.01 0.03 -0.04 7.75 7.68 2k07A18 HIS 171 H 0.15 0.32 0.07 -0.55 8.41 8.41 2k07A18 HIS 171 HA -0.02 0.13 0.91 -0.75 4.63 4.89 2k07A18 HIS 171 HB2 -0.04 -0.03 -0.13 -0.04 3.26 3.03 2k07A18 HIS 171 HB3 0.01 0.02 0.05 -0.04 3.20 3.24 2k07A18 HIS 171 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.92 2k07A18 HIS 171 HE1 0.12 -0.05 -0.03 -0.04 7.75 7.75 2k07A18 HIS 172 H -0.26 0.12 0.08 -0.55 8.41 7.80 2k07A18 HIS 172 HA -0.01 0.11 0.42 -0.75 4.63 4.39 2k07A18 HIS 172 HB2 -0.17 -0.04 0.03 -0.04 3.26 3.05 2k07A18 HIS 172 HB3 -0.09 0.14 -0.11 -0.04 3.20 3.10 2k07A18 HIS 172 HD2 0.01 -0.01 -0.32 -0.04 6.97 6.61 2k07A18 HIS 172 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.63 2k07A18 HIS 173 H 0.13 0.18 0.14 -0.55 8.41 8.31 2k07A18 HIS 173 HA 0.13 0.08 0.80 -0.75 4.63 4.89 2k07A18 HIS 173 HB2 0.05 0.06 0.10 -0.04 3.26 3.44 2k07A18 HIS 173 HB3 0.01 0.09 0.14 -0.04 3.20 3.39 2k07A18 HIS 173 HD2 0.03 0.13 -0.02 -0.04 6.97 7.06 2k07A18 HIS 173 HE1 0.06 0.03 0.01 -0.04 7.75 7.80 2k07A18 HIS 174 H 0.33 0.14 0.12 -0.55 8.41 8.46 2k07A18 HIS 174 HA -0.04 0.07 0.18 -0.75 4.63 4.09 2k07A18 HIS 174 HB2 -0.04 -0.06 0.10 -0.04 3.26 3.22 2k07A18 HIS 174 HB3 -0.02 0.02 -0.01 -0.04 3.20 3.15 2k07A18 HIS 174 HD2 0.05 0.07 0.10 -0.04 6.97 7.14 2k07A18 HIS 174 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 2k07A18 HIS 175 H -0.52 -0.04 -0.31 -0.55 8.41 7.00 2k07A18 HIS 175 HA -0.13 0.27 0.58 -0.75 4.63 4.59 2k07A18 HIS 175 HB2 -0.08 0.03 -0.14 -0.04 3.26 3.03 2k07A18 HIS 175 HB3 -0.16 -0.02 0.00 -0.04 3.20 2.98 2k07A18 HIS 175 HD2 -0.02 -0.00 0.01 -0.04 6.97 6.91 2k07A18 HIS 175 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69