============================================================================= 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 1.450 29.409 25.861 -99.200 -91.000 TRP6 28 1.020 2.518 28.166 24.170 -99.200 -91.000 TYR 36 0.840 -7.729 22.420 25.711 -99.200 -91.000 TYR 42 0.840 -6.645 13.232 15.824 -99.200 -91.000 TRP 53 1.040 -3.577 5.930 17.745 -99.200 -91.000 TRP6 53 1.020 -1.394 6.829 17.737 -99.200 -91.000 PHE 54 1.000 -3.124 10.469 19.892 -99.200 -91.000 TRP 65 1.040 1.414 20.299 24.911 -99.200 -91.000 TRP6 65 1.020 -0.790 20.083 24.094 -99.200 -91.000 PHE 66 1.000 2.264 15.486 31.647 -99.200 -91.000 TRP 70 1.040 -3.685 2.698 24.460 -99.200 -91.000 TRP6 70 1.020 -3.881 4.869 25.361 -99.200 -91.000 TYR 71 0.840 -0.701 1.023 16.521 -99.200 -91.000 HIS 73 0.900 1.339 -6.425 15.425 -99.200 -91.000 TYR 78 0.840 2.930 -2.433 20.912 -99.200 -91.000 PHE 80 1.000 6.759 1.617 23.379 -99.200 -91.000 PHE 84 1.000 4.733 16.554 22.551 -99.200 -91.000 TYR 90 0.840 3.903 25.344 18.819 -99.200 -91.000 TYR 110 0.840 17.786 14.556 15.622 -99.200 -91.000 HIS 120 0.900 11.491 14.071 1.323 -99.200 -91.000 PHE 121 1.000 5.364 16.651 9.424 -99.200 -91.000 TRP 125 1.040 5.821 22.749 11.471 -99.200 -91.000 TRP6 125 1.020 4.049 21.645 12.568 -99.200 -91.000 PHE 132 1.000 0.301 21.965 8.944 -99.200 -91.000 HIS 136 0.900 -3.403 20.954 11.655 -99.200 -91.000 TRP 145 1.040 9.730 8.120 14.633 -99.200 -91.000 TRP6 145 1.020 9.810 6.862 16.626 -99.200 -91.000 HIS 161 0.900 8.837 -12.774 28.424 -99.200 -91.000 HIS 170 0.900 -14.795 -1.764 38.395 -99.200 -91.000 HIS 171 0.900 -11.216 5.220 34.190 -99.200 -91.000 HIS 172 0.900 -17.068 5.332 39.926 -99.200 -91.000 HIS 173 0.900 -16.930 2.956 32.634 -99.200 -91.000 HIS 174 0.900 -21.732 8.907 32.843 -99.200 -91.000 HIS 175 0.900 -25.604 4.413 34.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k07A2 MET 1 HA 0.01 -0.11 0.24 -0.75 4.52 3.91 2k07A2 MET 1 HB2 0.01 0.04 0.07 -0.04 2.15 2.24 2k07A2 MET 1 HB3 0.01 -0.12 -0.09 -0.04 2.03 1.79 2k07A2 MET 1 HG2 0.01 -0.01 0.02 -0.04 2.63 2.61 2k07A2 MET 1 HG3 0.01 0.04 0.03 -0.04 2.56 2.59 2k07A2 MET 1 HE3 0.01 -0.01 -0.09 -0.04 2.10 1.97 2k07A2 ALA 2 H 0.01 0.15 0.14 -0.55 8.40 8.15 2k07A2 ALA 2 HA 0.01 0.26 0.93 -0.75 4.34 4.80 2k07A2 ALA 2 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2k07A2 ASP 3 H 0.02 0.09 -0.01 -0.55 8.40 7.95 2k07A2 ASP 3 HA 0.03 0.15 0.48 -0.75 4.63 4.53 2k07A2 ASP 3 HB2 0.03 0.00 0.17 -0.04 2.71 2.88 2k07A2 ASP 3 HB3 0.02 0.06 0.09 -0.04 2.70 2.82 2k07A2 GLU 4 H 0.02 0.23 -0.98 -0.55 8.60 7.32 2k07A2 GLU 4 HA 0.02 0.08 0.26 -0.75 4.29 3.90 2k07A2 GLU 4 HB2 0.02 0.02 -0.00 -0.04 2.09 2.09 2k07A2 GLU 4 HB3 0.02 0.03 -0.02 -0.04 1.99 1.98 2k07A2 GLU 4 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.25 2k07A2 GLU 4 HG3 0.02 0.04 -0.20 -0.04 2.34 2.15 2k07A2 ALA 5 H 0.03 0.21 -0.21 -0.55 8.40 7.88 2k07A2 ALA 5 HA 0.04 0.10 0.38 -0.75 4.34 4.10 2k07A2 ALA 5 HB3 0.04 0.03 0.06 -0.04 1.41 1.49 2k07A2 THR 6 H 0.04 0.09 -0.28 -0.55 8.28 7.59 2k07A2 THR 6 HA 0.07 0.07 0.38 -0.75 4.39 4.16 2k07A2 THR 6 HB 0.05 0.12 0.11 -0.04 4.32 4.57 2k07A2 THR 6 HG23 0.08 0.01 -0.02 -0.04 1.22 1.25 2k07A2 ARG 7 H 0.04 0.46 -0.18 -0.55 8.46 8.23 2k07A2 ARG 7 HA 0.04 0.05 0.40 -0.75 4.34 4.08 2k07A2 ARG 7 HB2 0.03 0.12 0.10 -0.04 1.90 2.11 2k07A2 ARG 7 HB3 0.03 -0.01 0.01 -0.04 1.80 1.79 2k07A2 ARG 7 HG2 0.03 0.20 -0.01 -0.04 1.67 1.85 2k07A2 ARG 7 HG3 0.02 -0.05 -0.08 -0.04 1.67 1.53 2k07A2 ARG 7 HD2 0.04 0.00 -0.05 -0.04 3.22 3.16 2k07A2 ARG 7 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.12 2k07A2 ARG 8 H 0.04 0.49 -0.22 -0.55 8.46 8.22 2k07A2 ARG 8 HA 0.04 0.02 0.41 -0.75 4.34 4.06 2k07A2 ARG 8 HB2 0.04 0.15 0.19 -0.04 1.90 2.24 2k07A2 ARG 8 HB3 0.04 -0.04 0.01 -0.04 1.80 1.77 2k07A2 ARG 8 HG2 0.03 -0.04 0.01 -0.04 1.67 1.62 2k07A2 ARG 8 HG3 0.03 0.24 0.04 -0.04 1.67 1.94 2k07A2 ARG 8 HD2 0.02 -0.04 -0.09 -0.04 3.22 3.07 2k07A2 ARG 8 HD3 0.03 -0.07 -0.11 -0.04 3.22 3.03 2k07A2 VAL 9 H 0.06 0.49 -0.19 -0.55 8.24 8.06 2k07A2 VAL 9 HA 0.09 0.02 0.40 -0.75 4.13 3.88 2k07A2 VAL 9 HB 0.09 0.16 0.16 -0.04 2.12 2.49 2k07A2 VAL 9 HG13 0.11 -0.01 -0.10 -0.04 0.97 0.93 2k07A2 VAL 9 HG23 0.10 0.08 0.03 -0.04 0.95 1.12 2k07A2 VAL 10 H 0.07 0.40 -0.19 -0.55 8.24 7.98 2k07A2 VAL 10 HA 0.13 0.05 0.38 -0.75 4.13 3.93 2k07A2 VAL 10 HB 0.05 0.09 0.08 -0.04 2.12 2.30 2k07A2 VAL 10 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.92 2k07A2 VAL 10 HG23 0.08 0.05 0.05 -0.04 0.95 1.09 2k07A2 SER 11 H 0.05 0.23 -0.54 -0.55 8.46 7.66 2k07A2 SER 11 HA 0.04 0.07 0.48 -0.75 4.49 4.32 2k07A2 SER 11 HB2 0.03 0.05 0.14 -0.04 3.95 4.13 2k07A2 SER 11 HB3 0.03 -0.09 0.02 -0.04 3.93 3.85 2k07A2 GLU 12 H 0.05 0.64 -0.00 -0.55 8.60 8.73 2k07A2 GLU 12 HA 0.03 0.03 0.50 -0.75 4.29 4.10 2k07A2 GLU 12 HB2 0.06 0.07 0.08 -0.04 2.09 2.26 2k07A2 GLU 12 HB3 0.05 -0.06 0.08 -0.04 1.99 2.01 2k07A2 GLU 12 HG2 0.03 -0.04 0.00 -0.04 2.34 2.30 2k07A2 GLU 12 HG3 0.04 0.08 0.03 -0.04 2.34 2.45 2k07A2 ILE 13 H 0.04 0.27 -0.58 -0.55 8.25 7.43 2k07A2 ILE 13 HA -0.04 0.13 0.92 -0.75 4.18 4.44 2k07A2 ILE 13 HB -0.19 0.04 0.13 -0.04 1.89 1.83 2k07A2 ILE 13 HG12 0.02 -0.02 -0.07 -0.04 1.49 1.37 2k07A2 ILE 13 HG13 0.04 0.14 -0.08 -0.04 1.21 1.28 2k07A2 ILE 13 HG23 -0.65 -0.03 -0.13 -0.04 0.93 0.09 2k07A2 ILE 13 HD13 -0.20 -0.05 -0.13 -0.04 0.88 0.45 2k07A2 PRO 14 HA 0.04 0.05 0.27 -0.51 4.44 4.29 2k07A2 PRO 14 HB2 0.02 -0.04 -0.07 -0.04 2.28 2.15 2k07A2 PRO 14 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 2k07A2 PRO 14 HG2 0.02 -0.04 -0.06 -0.04 2.03 1.91 2k07A2 PRO 14 HG3 0.02 0.06 0.02 -0.04 2.03 2.09 2k07A2 PRO 14 HD2 -0.02 -0.06 0.18 -0.04 3.68 3.75 2k07A2 PRO 14 HD3 0.01 0.49 -0.15 -0.04 3.65 3.97 2k07A2 VAL 15 H 0.04 0.05 0.18 -0.55 8.24 7.95 2k07A2 VAL 15 HA 0.06 0.29 0.77 -0.75 4.13 4.50 2k07A2 VAL 15 HB -0.01 0.01 0.15 -0.04 2.12 2.23 2k07A2 VAL 15 HG13 -0.02 0.04 0.09 -0.04 0.97 1.05 2k07A2 VAL 15 HG23 0.01 -0.04 0.03 -0.04 0.95 0.90 2k07A2 LEU 16 H 0.01 0.27 0.05 -0.55 8.37 8.15 2k07A2 LEU 16 HA 0.02 0.04 0.60 -0.75 4.35 4.25 2k07A2 LEU 16 HB2 0.00 0.05 0.08 -0.04 1.64 1.74 2k07A2 LEU 16 HB3 0.02 0.01 0.05 -0.04 1.64 1.68 2k07A2 LEU 16 HG 0.03 -0.10 -0.15 -0.04 1.64 1.39 2k07A2 LEU 16 HD13 0.06 0.02 -0.30 -0.04 0.93 0.67 2k07A2 LEU 16 HD23 0.05 0.02 0.09 -0.04 0.89 1.01 2k07A2 LYS 17 H 0.02 0.12 0.20 -0.55 8.42 8.20 2k07A2 LYS 17 HA 0.00 0.18 0.66 -0.75 4.32 4.41 2k07A2 LYS 17 HB2 0.01 -0.05 0.06 -0.04 1.87 1.85 2k07A2 LYS 17 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 2k07A2 LYS 17 HG2 0.01 0.05 0.00 -0.04 1.46 1.48 2k07A2 LYS 17 HG3 0.01 0.03 0.10 -0.04 1.46 1.56 2k07A2 LYS 17 HD2 0.01 -0.05 0.03 -0.04 1.69 1.65 2k07A2 LYS 17 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 2k07A2 LYS 17 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2k07A2 LYS 17 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2k07A2 THR 18 H 0.02 -0.02 0.01 -0.55 8.28 7.74 2k07A2 THR 18 HA 0.03 0.10 0.49 -0.75 4.39 4.26 2k07A2 THR 18 HB 0.05 -0.01 -0.03 -0.04 4.32 4.29 2k07A2 THR 18 HG23 0.08 0.04 -0.07 -0.04 1.22 1.23 2k07A2 ASN 19 H 0.05 0.17 0.07 -0.55 8.53 8.28 2k07A2 ASN 19 HA 0.04 0.16 0.85 -0.75 4.76 5.05 2k07A2 ASN 19 HB2 -0.01 0.03 -0.09 -0.04 2.88 2.78 2k07A2 ASN 19 HB3 0.01 -0.00 0.19 -0.04 2.79 2.95 2k07A2 ASN 19 HD21 0.02 -0.04 0.02 -0.04 7.03 7.00 2k07A2 ASN 19 HD22 0.01 -0.01 -0.08 -0.04 7.74 7.62 2k07A2 ALA 20 H 0.16 0.31 0.06 -0.55 8.40 8.38 2k07A2 ALA 20 HA 0.13 0.11 0.58 -0.75 4.34 4.40 2k07A2 ALA 20 HB3 0.16 0.00 -0.04 -0.04 1.41 1.48 2k07A2 GLY 21 H 0.16 0.02 0.20 -0.55 8.43 8.26 2k07A2 GLY 21 HA2 0.45 0.21 0.84 -0.51 4.01 5.01 2k07A2 GLY 21 HA3 0.14 0.25 0.52 -0.51 4.01 4.42 2k07A2 PRO 22 HA -1.43 0.09 0.22 -0.51 4.44 2.81 2k07A2 PRO 22 HB2 -0.48 -0.01 -0.02 -0.04 2.28 1.73 2k07A2 PRO 22 HB3 -1.20 0.03 0.09 -0.04 2.02 0.90 2k07A2 PRO 22 HG2 -0.36 0.10 0.04 -0.04 2.03 1.78 2k07A2 PRO 22 HG3 -1.15 0.08 0.08 -0.04 2.03 1.00 2k07A2 PRO 22 HD2 -0.15 0.08 0.30 -0.04 3.68 3.87 2k07A2 PRO 22 HD3 -0.04 0.19 0.28 -0.04 3.65 4.04 2k07A2 ARG 23 H -0.11 0.10 -0.64 -0.55 8.46 7.25 2k07A2 ARG 23 HA -0.09 0.10 0.50 -0.75 4.34 4.10 2k07A2 ARG 23 HB2 -0.01 0.00 0.04 -0.04 1.90 1.89 2k07A2 ARG 23 HB3 -0.02 0.01 0.03 -0.04 1.80 1.78 2k07A2 ARG 23 HG2 -0.06 0.01 0.03 -0.04 1.67 1.61 2k07A2 ARG 23 HG3 -0.05 0.01 0.03 -0.04 1.67 1.62 2k07A2 ARG 23 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.16 2k07A2 ARG 23 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.19 2k07A2 ASP 24 H 0.02 0.46 -0.23 -0.55 8.40 8.10 2k07A2 ASP 24 HA 0.04 0.18 0.98 -0.75 4.63 5.08 2k07A2 ASP 24 HB2 0.06 0.07 0.03 -0.04 2.71 2.83 2k07A2 ASP 24 HB3 0.13 0.02 0.20 -0.04 2.70 3.00 2k07A2 ARG 25 H 0.05 0.29 0.03 -0.55 8.46 8.28 2k07A2 ARG 25 HA 0.23 0.15 0.30 -0.75 4.34 4.27 2k07A2 ARG 25 HB2 0.07 -0.02 0.11 -0.04 1.90 2.02 2k07A2 ARG 25 HB3 0.13 0.03 0.05 -0.04 1.80 1.97 2k07A2 ARG 25 HG2 -0.01 0.06 0.03 -0.04 1.67 1.72 2k07A2 ARG 25 HG3 -0.01 0.06 0.02 -0.04 1.67 1.70 2k07A2 ARG 25 HD2 0.04 -0.01 0.02 -0.04 3.22 3.24 2k07A2 ARG 25 HD3 -0.01 0.03 0.03 -0.04 3.22 3.23 2k07A2 GLU 26 H 0.10 0.10 -0.16 -0.55 8.60 8.09 2k07A2 GLU 26 HA 0.09 0.15 0.46 -0.75 4.29 4.24 2k07A2 GLU 26 HB2 0.06 0.03 0.10 -0.04 2.09 2.24 2k07A2 GLU 26 HB3 0.07 -0.02 0.07 -0.04 1.99 2.06 2k07A2 GLU 26 HG2 0.05 0.02 -0.13 -0.04 2.34 2.24 2k07A2 GLU 26 HG3 0.05 0.02 0.06 -0.04 2.34 2.42 2k07A2 LEU 27 H 0.13 0.09 -0.18 -0.55 8.37 7.86 2k07A2 LEU 27 HA 0.10 0.09 0.55 -0.75 4.35 4.33 2k07A2 LEU 27 HB2 0.14 0.03 0.08 -0.04 1.64 1.86 2k07A2 LEU 27 HB3 0.15 0.02 -0.06 -0.04 1.64 1.70 2k07A2 LEU 27 HG 0.08 0.07 0.01 -0.04 1.64 1.76 2k07A2 LEU 27 HD13 0.06 0.00 0.01 -0.04 0.93 0.96 2k07A2 LEU 27 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.86 2k07A2 TRP 28 H 0.33 0.34 -0.37 -0.55 7.97 7.72 2k07A2 TRP 28 HA 0.11 0.07 0.32 -0.75 4.62 4.36 2k07A2 TRP 28 HB2 0.07 0.16 -0.07 -0.04 3.23 3.35 2k07A2 TRP 28 HB3 0.06 0.08 0.16 -0.04 3.23 3.49 2k07A2 TRP 28 HD1 0.06 -0.02 -0.04 -0.04 7.22 7.17 2k07A2 TRP 28 HE1 0.08 0.65 0.10 -0.04 10.20 10.99 2k07A2 TRP 28 HE3 0.15 0.07 -0.35 -0.04 7.59 7.41 2k07A2 TRP 28 HZ2 0.13 0.21 -0.24 -0.04 7.44 7.50 2k07A2 TRP 28 HZ3 0.19 0.05 -0.01 -0.04 7.13 7.32 2k07A2 TRP 28 HH2 -0.14 0.00 0.02 -0.04 7.19 7.03 2k07A2 VAL 29 H 0.20 0.54 -0.17 -0.55 8.24 8.27 2k07A2 VAL 29 HA -0.05 0.06 0.46 -0.75 4.13 3.85 2k07A2 VAL 29 HB 0.06 0.15 0.15 -0.04 2.12 2.44 2k07A2 VAL 29 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.88 2k07A2 VAL 29 HG23 0.10 0.10 0.10 -0.04 0.95 1.21 2k07A2 GLN 30 H 0.06 0.27 -0.42 -0.55 8.47 7.83 2k07A2 GLN 30 HA 0.01 0.04 0.49 -0.75 4.36 4.14 2k07A2 GLN 30 HB2 0.06 0.16 0.20 -0.04 2.15 2.53 2k07A2 GLN 30 HB3 0.03 -0.07 0.03 -0.04 2.02 1.97 2k07A2 GLN 30 HG2 0.02 -0.02 0.04 -0.04 2.40 2.41 2k07A2 GLN 30 HG3 0.04 0.13 0.08 -0.04 2.39 2.60 2k07A2 GLN 30 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 2k07A2 GLN 30 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 2k07A2 ARG 31 H 0.01 0.62 -0.08 -0.55 8.46 8.45 2k07A2 ARG 31 HA 0.01 -0.03 0.46 -0.75 4.34 4.03 2k07A2 ARG 31 HB2 0.07 -0.01 0.09 -0.04 1.90 2.02 2k07A2 ARG 31 HB3 0.08 0.09 0.10 -0.04 1.80 2.02 2k07A2 ARG 31 HG2 -0.40 0.01 -0.01 -0.04 1.67 1.23 2k07A2 ARG 31 HG3 -0.67 0.23 -0.04 -0.04 1.67 1.15 2k07A2 ARG 31 HD2 -0.11 -0.11 -0.32 -0.04 3.22 2.64 2k07A2 ARG 31 HD3 0.18 -0.01 -0.01 -0.04 3.22 3.33 2k07A2 LEU 32 H -0.19 0.43 -0.47 -0.55 8.37 7.59 2k07A2 LEU 32 HA -0.04 0.01 0.46 -0.75 4.35 4.03 2k07A2 LEU 32 HB2 -0.17 0.14 0.23 -0.04 1.64 1.80 2k07A2 LEU 32 HB3 -0.04 -0.04 -0.01 -0.04 1.64 1.51 2k07A2 LEU 32 HG -0.14 0.01 -0.04 -0.04 1.64 1.44 2k07A2 LEU 32 HD13 0.11 -0.03 0.01 -0.04 0.93 0.98 2k07A2 LEU 32 HD23 -0.82 0.03 -0.05 -0.04 0.89 0.01 2k07A2 LYS 33 H -0.02 0.52 -0.02 -0.55 8.42 8.34 2k07A2 LYS 33 HA 0.04 0.02 0.44 -0.75 4.32 4.06 2k07A2 LYS 33 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.87 2k07A2 LYS 33 HB3 -0.03 0.03 0.14 -0.04 1.79 1.89 2k07A2 LYS 33 HG2 -0.00 0.06 0.29 -0.04 1.46 1.76 2k07A2 LYS 33 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 2k07A2 LYS 33 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 2k07A2 LYS 33 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.62 2k07A2 LYS 33 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 2k07A2 LYS 33 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2k07A2 GLU 34 H 0.03 0.58 -0.13 -0.55 8.60 8.53 2k07A2 GLU 34 HA 0.04 0.05 0.43 -0.75 4.29 4.05 2k07A2 GLU 34 HB2 0.03 0.09 0.20 -0.04 2.09 2.37 2k07A2 GLU 34 HB3 0.03 -0.01 0.06 -0.04 1.99 2.02 2k07A2 GLU 34 HG2 0.02 0.32 0.14 -0.04 2.34 2.78 2k07A2 GLU 34 HG3 0.03 -0.21 0.08 -0.04 2.34 2.20 2k07A2 GLU 35 H 0.05 0.61 -0.07 -0.55 8.60 8.64 2k07A2 GLU 35 HA 0.02 0.02 0.46 -0.75 4.29 4.03 2k07A2 GLU 35 HB2 0.10 0.17 0.21 -0.04 2.09 2.54 2k07A2 GLU 35 HB3 0.05 -0.13 0.06 -0.04 1.99 1.93 2k07A2 GLU 35 HG2 0.05 0.05 0.15 -0.04 2.34 2.55 2k07A2 GLU 35 HG3 0.05 0.05 0.08 -0.04 2.34 2.48 2k07A2 TYR 36 H 0.20 0.66 -0.17 -0.55 8.29 8.44 2k07A2 TYR 36 HA 0.07 -0.04 0.39 -0.75 4.56 4.22 2k07A2 TYR 36 HB2 0.00 0.31 0.24 -0.04 3.06 3.58 2k07A2 TYR 36 HB3 0.00 -0.00 0.01 -0.04 2.98 2.95 2k07A2 TYR 36 HD2 -0.00 0.05 0.00 -0.04 7.15 7.15 2k07A2 TYR 36 HE2 -0.08 -0.01 -0.00 -0.04 6.85 6.72 2k07A2 GLN 37 H 0.13 0.64 -0.14 -0.55 8.47 8.55 2k07A2 GLN 37 HA 0.08 -0.02 0.47 -0.75 4.36 4.14 2k07A2 GLN 37 HB2 0.05 0.17 0.18 -0.04 2.15 2.51 2k07A2 GLN 37 HB3 0.04 -0.03 0.05 -0.04 2.02 2.04 2k07A2 GLN 37 HG2 0.06 0.27 0.15 -0.04 2.40 2.84 2k07A2 GLN 37 HG3 0.03 -0.05 0.04 -0.04 2.39 2.37 2k07A2 GLN 37 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 2k07A2 GLN 37 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 2k07A2 SER 38 H 0.03 0.41 -0.24 -0.55 8.46 8.12 2k07A2 SER 38 HA -0.00 0.11 0.52 -0.75 4.49 4.36 2k07A2 SER 38 HB2 -0.06 0.01 0.16 -0.04 3.95 4.02 2k07A2 SER 38 HB3 -0.14 -0.05 0.02 -0.04 3.93 3.72 2k07A2 LEU 39 H -0.00 0.67 -0.06 -0.55 8.37 8.43 2k07A2 LEU 39 HA 0.02 -0.02 0.45 -0.75 4.35 4.04 2k07A2 LEU 39 HB2 -0.13 0.12 0.23 -0.04 1.64 1.82 2k07A2 LEU 39 HB3 -0.06 -0.05 0.04 -0.04 1.64 1.52 2k07A2 LEU 39 HG -0.02 0.33 0.00 -0.04 1.64 1.91 2k07A2 LEU 39 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.83 2k07A2 LEU 39 HD23 0.00 -0.04 -0.02 -0.04 0.89 0.80 2k07A2 ILE 40 H 0.03 0.80 0.02 -0.55 8.25 8.55 2k07A2 ILE 40 HA 0.02 -0.03 0.42 -0.75 4.18 3.83 2k07A2 ILE 40 HB 0.06 0.13 0.19 -0.04 1.89 2.23 2k07A2 ILE 40 HG12 0.10 -0.07 0.06 -0.04 1.49 1.54 2k07A2 ILE 40 HG13 0.14 0.29 0.14 -0.04 1.21 1.75 2k07A2 ILE 40 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 2k07A2 ILE 40 HD13 0.13 -0.02 -0.02 -0.04 0.88 0.93 2k07A2 ARG 41 H 0.04 0.49 -0.18 -0.55 8.46 8.26 2k07A2 ARG 41 HA 0.02 -0.03 0.44 -0.75 4.34 4.02 2k07A2 ARG 41 HB2 0.03 -0.04 0.20 -0.04 1.90 2.05 2k07A2 ARG 41 HB3 0.04 0.16 0.27 -0.04 1.80 2.23 2k07A2 ARG 41 HG2 0.03 0.25 0.18 -0.04 1.67 2.08 2k07A2 ARG 41 HG3 0.05 -0.04 -0.13 -0.04 1.67 1.50 2k07A2 ARG 41 HD2 0.01 -0.11 0.16 -0.04 3.22 3.24 2k07A2 ARG 41 HD3 0.02 -0.03 0.09 -0.04 3.22 3.25 2k07A2 TYR 42 H 0.12 0.50 -0.16 -0.55 8.29 8.20 2k07A2 TYR 42 HA -0.01 0.06 0.49 -0.75 4.56 4.35 2k07A2 TYR 42 HB2 -0.04 0.10 0.13 -0.04 3.06 3.21 2k07A2 TYR 42 HB3 -0.03 0.01 0.21 -0.04 2.98 3.13 2k07A2 TYR 42 HD2 0.02 0.03 -0.06 -0.04 7.15 7.10 2k07A2 TYR 42 HE2 0.29 -0.01 -0.03 -0.04 6.85 7.06 2k07A2 VAL 43 H 0.06 0.87 0.10 -0.55 8.24 8.72 2k07A2 VAL 43 HA -0.17 -0.01 0.46 -0.75 4.13 3.66 2k07A2 VAL 43 HB -0.04 0.08 0.14 -0.04 2.12 2.26 2k07A2 VAL 43 HG13 -0.10 -0.02 -0.03 -0.04 0.97 0.79 2k07A2 VAL 43 HG23 -0.05 0.04 0.08 -0.04 0.95 0.98 2k07A2 GLU 44 H -0.03 0.62 -0.20 -0.55 8.60 8.44 2k07A2 GLU 44 HA -0.04 -0.01 0.51 -0.75 4.29 4.00 2k07A2 GLU 44 HB2 -0.01 0.22 0.19 -0.04 2.09 2.44 2k07A2 GLU 44 HB3 -0.02 0.10 0.14 -0.04 1.99 2.16 2k07A2 GLU 44 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 2k07A2 GLU 44 HG3 -0.02 -0.03 -0.04 -0.04 2.34 2.21 2k07A2 ASN 45 H -0.07 0.61 -0.10 -0.55 8.53 8.42 2k07A2 ASN 45 HA -0.05 -0.02 0.41 -0.75 4.76 4.35 2k07A2 ASN 45 HB2 -0.09 0.24 0.33 -0.04 2.88 3.32 2k07A2 ASN 45 HB3 -0.16 -0.03 0.02 -0.04 2.79 2.58 2k07A2 ASN 45 HD21 0.03 0.06 -0.02 -0.04 7.03 7.06 2k07A2 ASN 45 HD22 0.02 -0.05 0.01 -0.04 7.74 7.68 2k07A2 ASN 46 H -0.27 0.73 -0.12 -0.55 8.53 8.32 2k07A2 ASN 46 HA -0.12 0.03 0.33 -0.75 4.76 4.24 2k07A2 ASN 46 HB2 -0.29 0.07 0.15 -0.04 2.88 2.76 2k07A2 ASN 46 HB3 -0.16 -0.04 -0.19 -0.04 2.79 2.36 2k07A2 ASN 46 HD21 -0.14 -0.05 0.14 -0.04 7.03 6.94 2k07A2 ASN 46 HD22 0.15 -0.06 0.04 -0.04 7.74 7.83 2k07A2 LYS 47 H -0.09 0.57 -0.22 -0.55 8.42 8.13 2k07A2 LYS 47 HA -0.02 -0.03 0.51 -0.75 4.32 4.03 2k07A2 LYS 47 HB2 -0.03 0.13 0.17 -0.04 1.87 2.10 2k07A2 LYS 47 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.74 2k07A2 LYS 47 HG2 -0.03 -0.09 0.04 -0.04 1.46 1.33 2k07A2 LYS 47 HG3 -0.06 0.38 0.14 -0.04 1.46 1.87 2k07A2 LYS 47 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 2k07A2 LYS 47 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.57 2k07A2 LYS 47 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 2k07A2 LYS 47 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.87 2k07A2 ASN 48 H -0.04 0.62 -0.12 -0.55 8.53 8.44 2k07A2 ASN 48 HA -0.01 0.01 0.50 -0.75 4.76 4.51 2k07A2 ASN 48 HB2 -0.03 0.12 0.20 -0.04 2.88 3.14 2k07A2 ASN 48 HB3 -0.01 -0.05 0.01 -0.04 2.79 2.70 2k07A2 ASN 48 HD21 -0.03 0.62 -0.01 -0.04 7.03 7.58 2k07A2 ASN 48 HD22 -0.02 -0.11 -0.02 -0.04 7.74 7.56 2k07A2 ALA 49 H -0.03 0.53 -0.20 -0.55 8.40 8.16 2k07A2 ALA 49 HA 0.01 0.08 0.60 -0.75 4.34 4.27 2k07A2 ALA 49 HB3 0.00 -0.02 0.08 -0.04 1.41 1.44 2k07A2 ASP 50 H 0.00 0.21 -0.76 -0.55 8.40 7.31 2k07A2 ASP 50 HA 0.03 0.03 0.32 -0.75 4.63 4.25 2k07A2 ASP 50 HB2 0.02 0.02 -0.15 -0.04 2.71 2.56 2k07A2 ASP 50 HB3 0.03 0.15 0.09 -0.04 2.70 2.92 2k07A2 ASN 51 H 0.03 0.71 -0.18 -0.55 8.53 8.54 2k07A2 ASN 51 HA 0.13 0.20 0.83 -0.75 4.76 5.16 2k07A2 ASN 51 HB2 0.09 0.13 -0.15 -0.04 2.88 2.90 2k07A2 ASN 51 HB3 0.12 -0.04 0.10 -0.04 2.79 2.92 2k07A2 ASN 51 HD21 0.23 -0.04 0.01 -0.04 7.03 7.20 2k07A2 ASN 51 HD22 0.23 -0.00 0.04 -0.04 7.74 7.96 2k07A2 ASP 52 H 0.09 0.23 -0.28 -0.55 8.40 7.89 2k07A2 ASP 52 HA -0.16 0.09 0.88 -0.75 4.63 4.69 2k07A2 ASP 52 HB2 -0.03 0.01 -0.06 -0.04 2.71 2.58 2k07A2 ASP 52 HB3 0.10 0.02 0.11 -0.04 2.70 2.89 2k07A2 TRP 53 H -0.49 0.18 0.15 -0.55 7.97 7.27 2k07A2 TRP 53 HA -0.98 0.25 0.94 -0.75 4.62 4.07 2k07A2 TRP 53 HB2 -0.13 0.15 0.21 -0.04 3.23 3.42 2k07A2 TRP 53 HB3 -0.12 -0.00 -0.10 -0.04 3.23 2.97 2k07A2 TRP 53 HD1 0.07 0.14 -0.13 -0.04 7.22 7.26 2k07A2 TRP 53 HE1 0.17 0.02 0.01 -0.04 10.20 10.37 2k07A2 TRP 53 HE3 0.01 -0.04 -0.15 -0.04 7.59 7.36 2k07A2 TRP 53 HZ2 -0.16 0.03 -0.03 -0.04 7.44 7.24 2k07A2 TRP 53 HZ3 -0.12 -0.04 -0.12 -0.04 7.13 6.81 2k07A2 TRP 53 HH2 -0.31 -0.05 -0.14 -0.04 7.19 6.64 2k07A2 PHE 54 H -0.95 0.14 0.12 -0.55 8.34 7.09 2k07A2 PHE 54 HA -0.79 0.22 0.94 -0.75 4.62 4.24 2k07A2 PHE 54 HB2 -0.40 0.01 0.01 -0.04 3.15 2.73 2k07A2 PHE 54 HB3 -1.05 0.06 -0.22 -0.04 3.06 1.81 2k07A2 PHE 54 HD2 -1.44 -0.06 -0.17 -0.04 7.28 5.56 2k07A2 PHE 54 HE2 -0.30 0.03 -0.05 -0.04 7.38 7.01 2k07A2 PHE 54 HZ 0.18 0.02 -0.06 -0.04 7.32 7.42 2k07A2 ARG 55 H 0.11 0.86 0.37 -0.55 8.46 9.25 2k07A2 ARG 55 HA -0.17 0.17 0.96 -0.75 4.34 4.54 2k07A2 ARG 55 HB2 0.41 0.04 -0.07 -0.04 1.90 2.23 2k07A2 ARG 55 HB3 0.29 -0.09 0.18 -0.04 1.80 2.15 2k07A2 ARG 55 HG2 0.08 -0.01 -0.05 -0.04 1.67 1.65 2k07A2 ARG 55 HG3 0.02 -0.01 -0.23 -0.04 1.67 1.41 2k07A2 ARG 55 HD2 -0.06 0.00 0.11 -0.04 3.22 3.22 2k07A2 ARG 55 HD3 0.06 0.02 -0.00 -0.04 3.22 3.25 2k07A2 LEU 56 H -0.06 0.24 0.11 -0.55 8.37 8.11 2k07A2 LEU 56 HA 0.04 0.26 0.91 -0.75 4.35 4.81 2k07A2 LEU 56 HB2 0.23 -0.01 0.05 -0.04 1.64 1.86 2k07A2 LEU 56 HB3 0.36 0.00 -0.10 -0.04 1.64 1.86 2k07A2 LEU 56 HG 0.37 -0.05 -0.38 -0.04 1.64 1.54 2k07A2 LEU 56 HD13 0.35 -0.00 -0.14 -0.04 0.93 1.09 2k07A2 LEU 56 HD23 0.24 0.04 -0.25 -0.04 0.89 0.87 2k07A2 GLU 57 H -0.30 0.94 0.42 -0.55 8.60 9.11 2k07A2 GLU 57 HA -0.38 0.15 0.91 -0.75 4.29 4.22 2k07A2 GLU 57 HB2 -0.45 0.01 0.01 -0.04 2.09 1.62 2k07A2 GLU 57 HB3 -0.30 0.01 0.09 -0.04 1.99 1.75 2k07A2 GLU 57 HG2 -0.14 0.11 -0.15 -0.04 2.34 2.12 2k07A2 GLU 57 HG3 -0.12 -0.10 -0.44 -0.04 2.34 1.64 2k07A2 SER 58 H -0.54 0.21 0.22 -0.55 8.46 7.80 2k07A2 SER 58 HA -0.71 0.25 1.15 -0.75 4.49 4.42 2k07A2 SER 58 HB2 -0.73 0.06 0.03 -0.04 3.95 3.28 2k07A2 SER 58 HB3 -0.94 -0.05 0.09 -0.04 3.93 2.98 2k07A2 ASN 59 H -0.09 0.26 0.28 -0.55 8.53 8.43 2k07A2 ASN 59 HA 0.01 0.23 0.77 -0.75 4.76 5.02 2k07A2 ASN 59 HB2 0.05 -0.00 0.21 -0.04 2.88 3.09 2k07A2 ASN 59 HB3 0.15 0.12 0.17 -0.04 2.79 3.18 2k07A2 ASN 59 HD21 0.11 0.25 0.18 -0.04 7.03 7.53 2k07A2 ASN 59 HD22 0.08 -0.17 0.12 -0.04 7.74 7.73 2k07A2 LYS 60 H 0.01 0.18 0.17 -0.55 8.42 8.23 2k07A2 LYS 60 HA -0.02 0.17 0.17 -0.75 4.32 3.89 2k07A2 LYS 60 HB2 0.01 -0.04 0.15 -0.04 1.87 1.95 2k07A2 LYS 60 HB3 0.02 0.05 0.06 -0.04 1.79 1.88 2k07A2 LYS 60 HG2 0.00 0.02 0.05 -0.04 1.46 1.49 2k07A2 LYS 60 HG3 -0.01 0.05 0.05 -0.04 1.46 1.51 2k07A2 LYS 60 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.51 2k07A2 LYS 60 HD3 -0.00 -0.03 0.07 -0.04 1.68 1.68 2k07A2 LYS 60 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 2k07A2 LYS 60 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 2k07A2 GLU 61 H 0.05 -0.06 -0.39 -0.55 8.60 7.65 2k07A2 GLU 61 HA 0.17 0.22 0.70 -0.75 4.29 4.62 2k07A2 GLU 61 HB2 0.11 -0.19 0.03 -0.04 2.09 2.00 2k07A2 GLU 61 HB3 0.12 0.09 0.06 -0.04 1.99 2.22 2k07A2 GLU 61 HG2 0.06 0.09 -0.02 -0.04 2.34 2.43 2k07A2 GLU 61 HG3 0.05 -0.10 0.01 -0.04 2.34 2.25 2k07A2 GLY 62 H 0.04 0.26 -0.21 -0.55 8.43 7.97 2k07A2 GLY 62 HA2 -0.16 0.05 0.25 -0.51 4.01 3.64 2k07A2 GLY 62 HA3 0.20 0.16 0.46 -0.51 4.01 4.33 2k07A2 THR 63 H 0.19 -0.08 -0.27 -0.55 8.28 7.57 2k07A2 THR 63 HA 0.34 0.22 0.49 -0.75 4.39 4.69 2k07A2 THR 63 HB 0.06 0.00 -0.01 -0.04 4.32 4.33 2k07A2 THR 63 HG23 -0.04 0.04 -0.06 -0.04 1.22 1.12 2k07A2 ARG 64 H 0.12 -0.02 -0.01 -0.55 8.46 8.00 2k07A2 ARG 64 HA 0.20 0.27 1.02 -0.75 4.34 5.08 2k07A2 ARG 64 HB2 0.12 -0.11 0.08 -0.04 1.90 1.95 2k07A2 ARG 64 HB3 0.14 0.07 -0.09 -0.04 1.80 1.88 2k07A2 ARG 64 HG2 0.09 0.02 -0.07 -0.04 1.67 1.67 2k07A2 ARG 64 HG3 0.08 -0.07 -0.31 -0.04 1.67 1.33 2k07A2 ARG 64 HD2 0.03 0.02 -0.08 -0.04 3.22 3.15 2k07A2 ARG 64 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.12 2k07A2 TRP 65 H 0.07 0.76 0.30 -0.55 7.97 8.55 2k07A2 TRP 65 HA -0.31 0.20 1.00 -0.75 4.62 4.77 2k07A2 TRP 65 HB2 -1.32 0.00 0.09 -0.04 3.23 1.96 2k07A2 TRP 65 HB3 -0.49 0.02 -0.08 -0.04 3.23 2.64 2k07A2 TRP 65 HD1 -0.05 -0.09 -0.52 -0.04 7.22 6.51 2k07A2 TRP 65 HE1 0.03 0.35 -0.07 -0.04 10.20 10.47 2k07A2 TRP 65 HE3 -0.08 -0.01 -0.19 -0.04 7.59 7.27 2k07A2 TRP 65 HZ2 -0.10 0.04 -0.03 -0.04 7.44 7.31 2k07A2 TRP 65 HZ3 -0.12 0.03 -0.10 -0.04 7.13 6.90 2k07A2 TRP 65 HH2 -0.17 0.00 -0.06 -0.04 7.19 6.92 2k07A2 PHE 66 H -0.58 0.76 0.43 -0.55 8.34 8.39 2k07A2 PHE 66 HA -0.07 0.16 1.04 -0.75 4.62 5.00 2k07A2 PHE 66 HB2 0.00 0.10 0.20 -0.04 3.15 3.41 2k07A2 PHE 66 HB3 -0.04 -0.09 -0.04 -0.04 3.06 2.85 2k07A2 PHE 66 HD2 -0.04 -0.02 -0.20 -0.04 7.28 6.97 2k07A2 PHE 66 HE2 -0.06 -0.07 -0.09 -0.04 7.38 7.12 2k07A2 PHE 66 HZ -0.06 -0.02 -0.16 -0.04 7.32 7.04 2k07A2 GLY 67 H 0.25 0.71 0.36 -0.55 8.43 9.21 2k07A2 GLY 67 HA2 0.17 -0.02 0.34 -0.51 4.01 3.98 2k07A2 GLY 67 HA3 0.12 0.39 0.83 -0.51 4.01 4.84 2k07A2 LYS 68 H 0.24 0.66 0.38 -0.55 8.42 9.15 2k07A2 LYS 68 HA 0.30 0.12 0.98 -0.75 4.32 4.96 2k07A2 LYS 68 HB2 0.22 0.06 -0.24 -0.04 1.87 1.87 2k07A2 LYS 68 HB3 0.39 -0.03 -0.00 -0.04 1.79 2.12 2k07A2 LYS 68 HG2 0.74 0.02 -0.47 -0.04 1.46 1.71 2k07A2 LYS 68 HG3 0.28 -0.03 -0.23 -0.04 1.46 1.43 2k07A2 LYS 68 HD2 -0.09 -0.01 -0.15 -0.04 1.69 1.40 2k07A2 LYS 68 HD3 -0.04 0.01 -0.18 -0.04 1.68 1.43 2k07A2 LYS 68 HE2 0.06 -0.01 -0.12 -0.04 2.99 2.88 2k07A2 LYS 68 HE3 -0.11 0.01 -0.10 -0.04 2.99 2.75 2k07A2 CYS 69 H 0.39 0.78 0.32 -0.55 8.50 9.44 2k07A2 CYS 69 HA 0.14 0.19 1.18 -0.75 4.58 5.34 2k07A2 CYS 69 HB2 0.39 -0.01 0.21 -0.04 2.97 3.52 2k07A2 CYS 69 HB3 0.47 0.09 0.05 -0.04 2.97 3.54 2k07A2 TRP 70 H -0.19 0.73 0.26 -0.55 7.97 8.22 2k07A2 TRP 70 HA 0.17 0.32 1.17 -0.75 4.62 5.53 2k07A2 TRP 70 HB2 0.03 0.01 -0.21 -0.04 3.23 3.02 2k07A2 TRP 70 HB3 0.09 -0.11 -0.21 -0.04 3.23 2.96 2k07A2 TRP 70 HD1 0.06 -0.01 -0.19 -0.04 7.22 7.04 2k07A2 TRP 70 HE1 0.07 0.11 -0.00 -0.04 10.20 10.33 2k07A2 TRP 70 HE3 0.13 -0.15 -0.47 -0.04 7.59 7.05 2k07A2 TRP 70 HZ2 -0.00 0.06 -0.20 -0.04 7.44 7.25 2k07A2 TRP 70 HZ3 0.04 -0.01 -0.10 -0.04 7.13 7.01 2k07A2 TRP 70 HH2 -0.05 -0.00 -0.27 -0.04 7.19 6.83 2k07A2 TYR 71 H -0.03 0.49 0.25 -0.55 8.29 8.46 2k07A2 TYR 71 HA -0.05 0.18 1.01 -0.75 4.56 4.95 2k07A2 TYR 71 HB2 0.05 -0.03 -0.06 -0.04 3.06 2.98 2k07A2 TYR 71 HB3 -0.18 -0.01 -0.03 -0.04 2.98 2.72 2k07A2 TYR 71 HD2 -0.10 0.03 -0.09 -0.04 7.15 6.94 2k07A2 TYR 71 HE2 -0.58 -0.01 -0.03 -0.04 6.85 6.19 2k07A2 ILE 72 H -0.38 0.18 0.12 -0.55 8.25 7.62 2k07A2 ILE 72 HA -0.08 0.31 0.84 -0.75 4.18 4.50 2k07A2 ILE 72 HB -0.09 -0.01 0.11 -0.04 1.89 1.86 2k07A2 ILE 72 HG12 0.07 -0.01 -0.08 -0.04 1.49 1.44 2k07A2 ILE 72 HG13 0.07 0.02 -0.05 -0.04 1.21 1.21 2k07A2 ILE 72 HG23 0.01 0.00 -0.23 -0.04 0.93 0.67 2k07A2 ILE 72 HD13 0.10 0.02 -0.23 -0.04 0.88 0.73 2k07A2 HIS 73 H 0.18 0.60 0.08 -0.55 8.41 8.72 2k07A2 HIS 73 HA 0.06 0.05 0.69 -0.75 4.63 4.68 2k07A2 HIS 73 HB2 0.28 0.05 -0.26 -0.04 3.26 3.30 2k07A2 HIS 73 HB3 0.46 0.03 0.01 -0.04 3.20 3.65 2k07A2 HIS 73 HD2 0.10 0.01 -0.11 -0.04 6.97 6.93 2k07A2 HIS 73 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.74 2k07A2 ASP 74 H -0.21 0.16 0.07 -0.55 8.40 7.88 2k07A2 ASP 74 HA -0.11 0.03 0.36 -0.75 4.63 4.15 2k07A2 ASP 74 HB2 -0.06 0.19 0.06 -0.04 2.71 2.86 2k07A2 ASP 74 HB3 -0.05 0.01 0.22 -0.04 2.70 2.84 2k07A2 LEU 75 H -0.01 0.07 -0.13 -0.55 8.37 7.76 2k07A2 LEU 75 HA 0.02 0.00 0.28 -0.75 4.35 3.89 2k07A2 LEU 75 HB2 0.02 0.27 0.03 -0.04 1.64 1.92 2k07A2 LEU 75 HB3 0.02 0.01 -0.00 -0.04 1.64 1.62 2k07A2 LEU 75 HG -0.01 -0.11 -0.29 -0.04 1.64 1.19 2k07A2 LEU 75 HD13 0.00 0.01 -0.06 -0.04 0.93 0.85 2k07A2 LEU 75 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.84 2k07A2 LEU 76 H 0.08 0.61 -0.74 -0.55 8.37 7.77 2k07A2 LEU 76 HA 0.09 0.01 0.33 -0.75 4.35 4.03 2k07A2 LEU 76 HB2 0.24 0.13 0.08 -0.04 1.64 2.05 2k07A2 LEU 76 HB3 0.20 -0.06 -0.08 -0.04 1.64 1.67 2k07A2 LEU 76 HG 0.09 0.21 0.15 -0.04 1.64 2.05 2k07A2 LEU 76 HD13 0.11 -0.02 0.02 -0.04 0.93 1.00 2k07A2 LEU 76 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.87 2k07A2 LYS 77 H 0.08 0.15 0.11 -0.55 8.42 8.21 2k07A2 LYS 77 HA 0.00 0.21 0.86 -0.75 4.32 4.64 2k07A2 LYS 77 HB2 0.03 0.07 -0.01 -0.04 1.87 1.92 2k07A2 LYS 77 HB3 0.02 -0.04 0.17 -0.04 1.79 1.90 2k07A2 LYS 77 HG2 0.02 -0.06 -0.33 -0.04 1.46 1.06 2k07A2 LYS 77 HG3 0.10 0.03 -0.18 -0.04 1.46 1.37 2k07A2 LYS 77 HD2 -0.08 -0.03 -0.04 -0.04 1.69 1.50 2k07A2 LYS 77 HD3 -0.23 -0.02 -0.11 -0.04 1.68 1.28 2k07A2 LYS 77 HE2 0.01 0.03 -0.08 -0.04 2.99 2.91 2k07A2 LYS 77 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 2k07A2 TYR 78 H -0.31 0.46 0.08 -0.55 8.29 7.98 2k07A2 TYR 78 HA -0.03 0.14 1.01 -0.75 4.56 4.93 2k07A2 TYR 78 HB2 -0.17 0.02 -0.03 -0.04 3.06 2.84 2k07A2 TYR 78 HB3 0.03 0.01 -0.04 -0.04 2.98 2.95 2k07A2 TYR 78 HD2 0.30 -0.03 -0.09 -0.04 7.15 7.29 2k07A2 TYR 78 HE2 0.28 -0.03 -0.03 -0.04 6.85 7.03 2k07A2 GLU 79 H -0.03 0.19 0.16 -0.55 8.60 8.37 2k07A2 GLU 79 HA 0.27 0.26 0.93 -0.75 4.29 4.99 2k07A2 GLU 79 HB2 0.03 -0.02 0.03 -0.04 2.09 2.09 2k07A2 GLU 79 HB3 0.19 -0.03 -0.14 -0.04 1.99 1.97 2k07A2 GLU 79 HG2 0.16 0.02 -0.24 -0.04 2.34 2.23 2k07A2 GLU 79 HG3 0.02 0.04 -0.18 -0.04 2.34 2.18 2k07A2 PHE 80 H 0.40 0.91 0.32 -0.55 8.34 9.42 2k07A2 PHE 80 HA 0.18 0.15 0.91 -0.75 4.62 5.11 2k07A2 PHE 80 HB2 0.24 0.03 0.19 -0.04 3.15 3.57 2k07A2 PHE 80 HB3 0.18 -0.03 -0.00 -0.04 3.06 3.17 2k07A2 PHE 80 HD2 0.24 0.02 -0.04 -0.04 7.28 7.46 2k07A2 PHE 80 HE2 0.26 0.02 -0.09 -0.04 7.38 7.52 2k07A2 PHE 80 HZ 0.05 0.00 -0.10 -0.04 7.32 7.24 2k07A2 ASP 81 H 0.22 0.19 0.09 -0.55 8.40 8.35 2k07A2 ASP 81 HA 0.24 0.09 1.04 -0.75 4.63 5.25 2k07A2 ASP 81 HB2 0.13 -0.06 0.22 -0.04 2.71 2.97 2k07A2 ASP 81 HB3 0.14 0.09 0.13 -0.04 2.70 3.03 2k07A2 ILE 82 H 0.22 0.19 0.14 -0.55 8.25 8.25 2k07A2 ILE 82 HA 0.16 0.19 0.97 -0.75 4.18 4.74 2k07A2 ILE 82 HB 0.16 0.13 0.15 -0.04 1.89 2.29 2k07A2 ILE 82 HG12 0.22 -0.03 -0.10 -0.04 1.49 1.54 2k07A2 ILE 82 HG13 0.24 -0.03 -0.37 -0.04 1.21 1.01 2k07A2 ILE 82 HG23 0.17 0.02 -0.18 -0.04 0.93 0.89 2k07A2 ILE 82 HD13 0.17 -0.00 -0.14 -0.04 0.88 0.86 2k07A2 GLU 83 H 0.16 0.66 0.41 -0.55 8.60 9.29 2k07A2 GLU 83 HA 0.06 0.20 0.78 -0.75 4.29 4.58 2k07A2 GLU 83 HB2 0.10 -0.03 0.05 -0.04 2.09 2.17 2k07A2 GLU 83 HB3 0.14 0.07 -0.04 -0.04 1.99 2.12 2k07A2 GLU 83 HG2 0.08 0.01 -0.09 -0.04 2.34 2.30 2k07A2 GLU 83 HG3 0.09 -0.04 -0.19 -0.04 2.34 2.16 2k07A2 PHE 84 H -0.23 0.78 0.39 -0.55 8.34 8.72 2k07A2 PHE 84 HA 0.04 0.04 0.54 -0.75 4.62 4.49 2k07A2 PHE 84 HB2 -0.02 -0.02 0.15 -0.04 3.15 3.22 2k07A2 PHE 84 HB3 -0.02 -0.10 0.17 -0.04 3.06 3.07 2k07A2 PHE 84 HD2 -0.02 0.06 -0.29 -0.04 7.28 6.99 2k07A2 PHE 84 HE2 -0.22 0.01 -0.14 -0.04 7.38 6.99 2k07A2 PHE 84 HZ -0.12 -0.00 -0.12 -0.04 7.32 7.04 2k07A2 ASP 85 H 0.17 0.09 0.18 -0.55 8.40 8.29 2k07A2 ASP 85 HA 0.15 0.21 0.98 -0.75 4.63 5.22 2k07A2 ASP 85 HB2 0.07 0.06 0.06 -0.04 2.71 2.85 2k07A2 ASP 85 HB3 0.07 -0.01 0.05 -0.04 2.70 2.77 2k07A2 ILE 86 H 0.12 0.46 0.23 -0.55 8.25 8.52 2k07A2 ILE 86 HA 0.02 0.15 0.90 -0.75 4.18 4.51 2k07A2 ILE 86 HB 0.16 -0.03 0.27 -0.04 1.89 2.26 2k07A2 ILE 86 HG12 0.32 0.03 -0.18 -0.04 1.49 1.62 2k07A2 ILE 86 HG13 0.33 0.13 -0.01 -0.04 1.21 1.62 2k07A2 ILE 86 HG23 -0.35 0.02 0.00 -0.04 0.93 0.56 2k07A2 ILE 86 HD13 -0.21 -0.00 -0.15 -0.04 0.88 0.47 2k07A2 PRO 87 HA 0.02 -0.03 0.32 -0.51 4.44 4.24 2k07A2 PRO 87 HB2 0.08 -0.04 -0.23 -0.04 2.28 2.04 2k07A2 PRO 87 HB3 0.02 0.01 0.00 -0.04 2.02 2.01 2k07A2 PRO 87 HG2 0.12 0.25 -0.28 -0.04 2.03 2.08 2k07A2 PRO 87 HG3 0.01 0.11 -0.20 -0.04 2.03 1.91 2k07A2 PRO 87 HD2 0.04 0.14 0.23 -0.04 3.68 4.06 2k07A2 PRO 87 HD3 0.04 0.06 -0.09 -0.04 3.65 3.62 2k07A2 ILE 88 H 0.01 0.12 0.15 -0.55 8.25 7.97 2k07A2 ILE 88 HA -0.04 0.10 0.37 -0.75 4.18 3.85 2k07A2 ILE 88 HB 0.00 -0.01 0.12 -0.04 1.89 1.96 2k07A2 ILE 88 HG12 -0.02 -0.04 0.12 -0.04 1.49 1.51 2k07A2 ILE 88 HG13 -0.03 0.03 0.05 -0.04 1.21 1.23 2k07A2 ILE 88 HG23 -0.02 -0.00 -0.04 -0.04 0.93 0.83 2k07A2 ILE 88 HD13 -0.08 0.02 0.01 -0.04 0.88 0.79 2k07A2 THR 89 H 0.06 0.05 -0.26 -0.55 8.28 7.58 2k07A2 THR 89 HA 0.08 0.14 0.43 -0.75 4.39 4.28 2k07A2 THR 89 HB 0.06 0.01 0.13 -0.04 4.32 4.48 2k07A2 THR 89 HG23 0.03 0.00 -0.03 -0.04 1.22 1.19 2k07A2 TYR 90 H 0.24 0.38 -0.77 -0.55 8.29 7.59 2k07A2 TYR 90 HA 0.16 0.10 0.45 -0.75 4.56 4.52 2k07A2 TYR 90 HB2 0.18 0.32 0.00 -0.04 3.06 3.52 2k07A2 TYR 90 HB3 0.30 -0.05 0.05 -0.04 2.98 3.24 2k07A2 TYR 90 HD2 0.28 0.19 -0.01 -0.04 7.15 7.57 2k07A2 TYR 90 HE2 0.09 -0.03 0.02 -0.04 6.85 6.89 2k07A2 PRO 91 HA -0.97 0.11 0.24 -0.51 4.44 3.31 2k07A2 PRO 91 HB2 -0.18 0.05 -0.02 -0.04 2.28 2.09 2k07A2 PRO 91 HB3 -1.04 -0.01 0.05 -0.04 2.02 0.98 2k07A2 PRO 91 HG2 -0.11 0.03 0.04 -0.04 2.03 1.94 2k07A2 PRO 91 HG3 -0.12 0.05 0.08 -0.04 2.03 2.00 2k07A2 PRO 91 HD2 -0.02 0.08 0.07 -0.04 3.68 3.77 2k07A2 PRO 91 HD3 0.04 0.05 0.23 -0.04 3.65 3.94 2k07A2 THR 92 H 0.06 0.18 -0.29 -0.55 8.28 7.68 2k07A2 THR 92 HA 0.14 0.07 0.37 -0.75 4.39 4.22 2k07A2 THR 92 HB 0.07 0.11 0.03 -0.04 4.32 4.48 2k07A2 THR 92 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.18 2k07A2 THR 93 H 0.13 0.51 -0.16 -0.55 8.28 8.22 2k07A2 THR 93 HA 0.01 0.15 0.84 -0.75 4.39 4.64 2k07A2 THR 93 HB 0.08 -0.13 -0.18 -0.04 4.32 4.05 2k07A2 THR 93 HG23 -0.02 0.03 -0.13 -0.04 1.22 1.05 2k07A2 ALA 94 H -0.29 0.14 -0.01 -0.55 8.40 7.69 2k07A2 ALA 94 HA -0.16 0.10 0.42 -0.75 4.34 3.95 2k07A2 ALA 94 HB3 -1.26 0.01 -0.02 -0.04 1.41 0.11 2k07A2 PRO 95 HA -0.06 0.08 0.53 -0.51 4.44 4.48 2k07A2 PRO 95 HB2 -0.60 -0.03 -0.02 -0.04 2.28 1.59 2k07A2 PRO 95 HB3 -0.04 0.12 0.07 -0.04 2.02 2.12 2k07A2 PRO 95 HG2 -0.20 -0.03 0.05 -0.04 2.03 1.80 2k07A2 PRO 95 HG3 -0.05 0.09 0.09 -0.04 2.03 2.12 2k07A2 PRO 95 HD2 -0.25 0.06 0.15 -0.04 3.68 3.60 2k07A2 PRO 95 HD3 0.25 0.19 0.18 -0.04 3.65 4.24 2k07A2 GLU 96 H -0.08 0.12 0.19 -0.55 8.60 8.28 2k07A2 GLU 96 HA -0.17 0.16 0.32 -0.75 4.29 3.84 2k07A2 GLU 96 HB2 -0.05 -0.09 0.02 -0.04 2.09 1.93 2k07A2 GLU 96 HB3 -0.09 0.08 0.04 -0.04 1.99 1.97 2k07A2 GLU 96 HG2 -0.13 0.05 -0.01 -0.04 2.34 2.21 2k07A2 GLU 96 HG3 -0.09 0.01 0.07 -0.04 2.34 2.30 2k07A2 ILE 97 H -0.15 -0.06 -0.18 -0.55 8.25 7.30 2k07A2 ILE 97 HA -0.08 -0.02 0.32 -0.75 4.18 3.64 2k07A2 ILE 97 HB -0.37 0.21 0.15 -0.04 1.89 1.84 2k07A2 ILE 97 HG12 -0.84 -0.04 -0.16 -0.04 1.49 0.40 2k07A2 ILE 97 HG13 -0.52 0.11 -0.56 -0.04 1.21 0.20 2k07A2 ILE 97 HG23 -0.25 -0.01 -0.19 -0.04 0.93 0.44 2k07A2 ILE 97 HD13 -0.43 -0.01 -0.18 -0.04 0.88 0.22 2k07A2 ALA 98 H 0.14 0.45 0.30 -0.55 8.40 8.75 2k07A2 ALA 98 HA -0.02 0.22 1.08 -0.75 4.34 4.86 2k07A2 ALA 98 HB3 0.06 0.01 -0.08 -0.04 1.41 1.37 2k07A2 VAL 99 H 0.00 0.77 0.21 -0.55 8.24 8.67 2k07A2 VAL 99 HA 0.08 0.20 0.99 -0.75 4.13 4.64 2k07A2 VAL 99 HB 0.02 -0.00 0.17 -0.04 2.12 2.27 2k07A2 VAL 99 HG13 0.10 -0.05 -0.04 -0.04 0.97 0.94 2k07A2 VAL 99 HG23 -0.09 0.02 -0.20 -0.04 0.95 0.64 2k07A2 PRO 100 HA 0.05 0.10 0.32 -0.51 4.44 4.40 2k07A2 PRO 100 HB2 0.06 0.06 -0.01 -0.04 2.28 2.35 2k07A2 PRO 100 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 2k07A2 PRO 100 HG2 0.06 0.06 0.02 -0.04 2.03 2.12 2k07A2 PRO 100 HG3 0.05 0.03 -0.01 -0.04 2.03 2.07 2k07A2 PRO 100 HD2 0.10 0.23 0.22 -0.04 3.68 4.19 2k07A2 PRO 100 HD3 0.08 0.23 -0.21 -0.04 3.65 3.71 2k07A2 GLU 101 H 0.11 0.11 -0.36 -0.55 8.60 7.91 2k07A2 GLU 101 HA 0.09 0.15 0.55 -0.75 4.29 4.33 2k07A2 GLU 101 HB2 0.17 -0.00 0.11 -0.04 2.09 2.32 2k07A2 GLU 101 HB3 0.23 0.03 -0.04 -0.04 1.99 2.17 2k07A2 GLU 101 HG2 0.10 -0.01 0.06 -0.04 2.34 2.45 2k07A2 GLU 101 HG3 0.14 -0.00 0.05 -0.04 2.34 2.49 2k07A2 LEU 102 H 0.10 0.30 -0.20 -0.55 8.37 8.02 2k07A2 LEU 102 HA 0.09 0.18 0.45 -0.75 4.35 4.32 2k07A2 LEU 102 HB2 0.07 0.11 0.04 -0.04 1.64 1.83 2k07A2 LEU 102 HB3 0.07 -0.08 0.03 -0.04 1.64 1.62 2k07A2 LEU 102 HG 0.08 -0.07 -0.07 -0.04 1.64 1.54 2k07A2 LEU 102 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.74 2k07A2 LEU 102 HD23 0.10 0.03 -0.16 -0.04 0.89 0.83 2k07A2 ASP 103 H 0.06 0.20 -0.66 -0.55 8.40 7.46 2k07A2 ASP 103 HA 0.04 -0.04 0.50 -0.75 4.63 4.37 2k07A2 ASP 103 HB2 0.04 -0.02 0.07 -0.04 2.71 2.76 2k07A2 ASP 103 HB3 0.04 0.18 0.13 -0.04 2.70 3.01 2k07A2 GLY 104 H 0.03 0.18 0.28 -0.55 8.43 8.38 2k07A2 GLY 104 HA2 0.02 0.01 0.36 -0.51 4.01 3.89 2k07A2 GLY 104 HA3 0.03 0.14 0.57 -0.51 4.01 4.24 2k07A2 LYS 105 H 0.04 0.43 -0.54 -0.55 8.42 7.80 2k07A2 LYS 105 HA 0.03 0.18 0.75 -0.75 4.32 4.53 2k07A2 LYS 105 HB2 0.06 0.12 -0.09 -0.04 1.87 1.91 2k07A2 LYS 105 HB3 0.06 -0.08 0.01 -0.04 1.79 1.74 2k07A2 LYS 105 HG2 0.05 -0.07 0.06 -0.04 1.46 1.45 2k07A2 LYS 105 HG3 0.05 0.03 0.06 -0.04 1.46 1.56 2k07A2 LYS 105 HD2 0.13 -0.05 -0.10 -0.04 1.69 1.62 2k07A2 LYS 105 HD3 0.11 -0.05 -0.11 -0.04 1.68 1.58 2k07A2 LYS 105 HE2 0.10 -0.07 -0.02 -0.04 2.99 2.96 2k07A2 LYS 105 HE3 0.06 0.04 0.01 -0.04 2.99 3.06 2k07A2 THR 106 H 0.03 0.18 0.06 -0.55 8.28 8.00 2k07A2 THR 106 HA -0.00 0.17 0.53 -0.75 4.39 4.33 2k07A2 THR 106 HB 0.00 0.15 -0.07 -0.04 4.32 4.36 2k07A2 THR 106 HG23 0.08 0.04 -0.12 -0.04 1.22 1.18 2k07A2 ALA 107 H -0.02 0.21 0.11 -0.55 8.40 8.15 2k07A2 ALA 107 HA -0.00 0.23 0.90 -0.75 4.34 4.72 2k07A2 ALA 107 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 2k07A2 LYS 108 H 0.02 0.04 -0.16 -0.55 8.42 7.77 2k07A2 LYS 108 HA -0.02 0.22 0.63 -0.75 4.32 4.40 2k07A2 LYS 108 HB2 -0.06 -0.07 0.08 -0.04 1.87 1.78 2k07A2 LYS 108 HB3 0.16 -0.00 0.14 -0.04 1.79 2.05 2k07A2 LYS 108 HG2 -0.28 -0.00 0.01 -0.04 1.46 1.15 2k07A2 LYS 108 HG3 0.04 0.05 0.12 -0.04 1.46 1.63 2k07A2 LYS 108 HD2 -0.11 0.02 -0.01 -0.04 1.69 1.56 2k07A2 LYS 108 HD3 -0.06 0.07 -0.01 -0.04 1.68 1.64 2k07A2 LYS 108 HE2 -0.09 -0.15 -0.08 -0.04 2.99 2.62 2k07A2 LYS 108 HE3 -0.16 0.07 -0.04 -0.04 2.99 2.82 2k07A2 MET 109 H -0.02 0.27 -0.67 -0.55 8.47 7.51 2k07A2 MET 109 HA 0.01 0.12 0.82 -0.75 4.52 4.72 2k07A2 MET 109 HB2 0.04 -0.04 -0.19 -0.04 2.15 1.91 2k07A2 MET 109 HB3 0.05 0.05 -0.17 -0.04 2.03 1.92 2k07A2 MET 109 HG2 0.07 0.03 -0.44 -0.04 2.63 2.25 2k07A2 MET 109 HG3 0.15 -0.13 -0.65 -0.04 2.56 1.89 2k07A2 MET 109 HE3 0.08 -0.01 -0.09 -0.04 2.10 2.04 2k07A2 TYR 110 H 0.14 0.93 0.22 -0.55 8.29 9.02 2k07A2 TYR 110 HA 0.01 0.16 0.74 -0.75 4.56 4.72 2k07A2 TYR 110 HB2 -0.01 0.08 0.00 -0.04 3.06 3.09 2k07A2 TYR 110 HB3 0.00 -0.10 0.12 -0.04 2.98 2.96 2k07A2 TYR 110 HD2 -0.01 0.09 -0.12 -0.04 7.15 7.08 2k07A2 TYR 110 HE2 -0.00 -0.01 -0.00 -0.04 6.85 6.79 2k07A2 ARG 111 H 0.19 0.16 0.12 -0.55 8.46 8.37 2k07A2 ARG 111 HA 0.06 0.04 0.47 -0.75 4.34 4.16 2k07A2 ARG 111 HB2 0.06 0.04 0.13 -0.04 1.90 2.09 2k07A2 ARG 111 HB3 0.06 0.00 0.19 -0.04 1.80 2.02 2k07A2 ARG 111 HG2 0.03 0.01 -0.21 -0.04 1.67 1.46 2k07A2 ARG 111 HG3 0.03 0.01 0.00 -0.04 1.67 1.67 2k07A2 ARG 111 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 2k07A2 ARG 111 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 2k07A2 GLY 112 H 0.05 0.19 0.23 -0.55 8.43 8.36 2k07A2 GLY 112 HA2 0.03 0.04 0.30 -0.51 4.01 3.87 2k07A2 GLY 112 HA3 0.04 0.21 0.87 -0.51 4.01 4.62 2k07A2 GLY 113 H 0.06 0.44 0.03 -0.55 8.43 8.41 2k07A2 GLY 113 HA2 0.05 0.04 0.22 -0.51 4.01 3.81 2k07A2 GLY 113 HA3 0.04 0.16 0.69 -0.51 4.01 4.39 2k07A2 LYS 114 H 0.06 0.05 -0.23 -0.55 8.42 7.75 2k07A2 LYS 114 HA -0.01 0.20 0.91 -0.75 4.32 4.66 2k07A2 LYS 114 HB2 0.05 -0.06 -0.06 -0.04 1.87 1.76 2k07A2 LYS 114 HB3 -0.01 0.16 -0.15 -0.04 1.79 1.75 2k07A2 LYS 114 HG2 0.02 -0.02 -0.33 -0.04 1.46 1.09 2k07A2 LYS 114 HG3 0.03 -0.03 -0.31 -0.04 1.46 1.10 2k07A2 LYS 114 HD2 -0.00 0.05 -0.09 -0.04 1.69 1.60 2k07A2 LYS 114 HD3 -0.02 -0.03 -0.10 -0.04 1.68 1.49 2k07A2 LYS 114 HE2 0.04 -0.09 -0.07 -0.04 2.99 2.83 2k07A2 LYS 114 HE3 0.03 0.05 -0.09 -0.04 2.99 2.94 2k07A2 ILE 115 H -0.14 0.77 0.33 -0.55 8.25 8.66 2k07A2 ILE 115 HA 0.00 0.05 0.38 -0.75 4.18 3.86 2k07A2 ILE 115 HB -0.62 0.02 0.08 -0.04 1.89 1.32 2k07A2 ILE 115 HG12 -0.45 0.26 0.18 -0.04 1.49 1.44 2k07A2 ILE 115 HG13 -0.48 -0.04 -0.31 -0.04 1.21 0.33 2k07A2 ILE 115 HG23 -0.61 -0.01 -0.05 -0.04 0.93 0.22 2k07A2 ILE 115 HD13 -1.38 -0.03 -0.13 -0.04 0.88 -0.70 2k07A2 CYS 116 H 0.17 0.36 0.19 -0.55 8.50 8.68 2k07A2 CYS 116 HA 0.23 0.13 0.95 -0.75 4.58 5.14 2k07A2 CYS 116 HB2 0.03 0.04 -0.01 -0.04 2.97 2.98 2k07A2 CYS 116 HB3 -0.40 -0.03 -0.10 -0.04 2.97 2.41 2k07A2 LEU 117 H 0.06 0.14 0.02 -0.55 8.37 8.05 2k07A2 LEU 117 HA 0.18 0.16 0.56 -0.75 4.35 4.49 2k07A2 LEU 117 HB2 -0.03 0.04 -0.01 -0.04 1.64 1.59 2k07A2 LEU 117 HB3 -0.12 -0.13 0.13 -0.04 1.64 1.48 2k07A2 LEU 117 HG -0.23 0.07 -0.14 -0.04 1.64 1.30 2k07A2 LEU 117 HD13 -0.34 0.00 -0.10 -0.04 0.93 0.46 2k07A2 LEU 117 HD23 -0.29 0.01 -0.17 -0.04 0.89 0.40 2k07A2 THR 118 H 0.04 0.15 0.12 -0.55 8.28 8.04 2k07A2 THR 118 HA 0.11 0.10 0.43 -0.75 4.39 4.27 2k07A2 THR 118 HB 0.19 -0.03 0.14 -0.04 4.32 4.58 2k07A2 THR 118 HG23 0.14 -0.07 0.01 -0.04 1.22 1.26 2k07A2 ASP 119 H 0.14 0.20 0.21 -0.55 8.40 8.41 2k07A2 ASP 119 HA 0.11 0.14 0.37 -0.75 4.63 4.49 2k07A2 ASP 119 HB2 0.06 0.04 0.09 -0.04 2.71 2.87 2k07A2 ASP 119 HB3 0.10 0.07 0.16 -0.04 2.70 2.98 2k07A2 HIS 120 H 0.32 0.06 -0.18 -0.55 8.41 8.07 2k07A2 HIS 120 HA 0.05 0.15 0.45 -0.75 4.63 4.53 2k07A2 HIS 120 HB2 0.08 -0.03 0.04 -0.04 3.26 3.31 2k07A2 HIS 120 HB3 0.06 0.06 0.00 -0.04 3.20 3.27 2k07A2 HIS 120 HD2 0.02 0.03 0.00 -0.04 6.97 6.98 2k07A2 HIS 120 HE1 0.02 0.02 -0.01 -0.04 7.75 7.73 2k07A2 PHE 121 H 0.30 0.16 -0.52 -0.55 8.34 7.73 2k07A2 PHE 121 HA 0.12 0.08 0.38 -0.75 4.62 4.44 2k07A2 PHE 121 HB2 0.10 -0.07 0.07 -0.04 3.15 3.20 2k07A2 PHE 121 HB3 0.07 0.16 0.02 -0.04 3.06 3.27 2k07A2 PHE 121 HD2 0.07 0.01 -0.13 -0.04 7.28 7.19 2k07A2 PHE 121 HE2 0.14 0.01 -0.08 -0.04 7.38 7.41 2k07A2 PHE 121 HZ 0.48 0.01 -0.11 -0.04 7.32 7.66 2k07A2 LYS 122 H 0.18 0.25 -0.33 -0.55 8.42 7.97 2k07A2 LYS 122 HA 0.10 0.02 0.32 -0.75 4.32 4.01 2k07A2 LYS 122 HB2 0.08 -0.01 0.08 -0.04 1.87 1.98 2k07A2 LYS 122 HB3 0.05 0.19 0.14 -0.04 1.79 2.12 2k07A2 LYS 122 HG2 0.02 0.00 -0.19 -0.04 1.46 1.25 2k07A2 LYS 122 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 2k07A2 LYS 122 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2k07A2 LYS 122 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 2k07A2 LYS 122 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 2k07A2 LYS 122 HE3 0.02 0.12 0.05 -0.04 2.99 3.14 2k07A2 PRO 123 HA -0.02 0.07 0.45 -0.51 4.44 4.43 2k07A2 PRO 123 HB2 -0.05 0.04 -0.07 -0.04 2.28 2.17 2k07A2 PRO 123 HB3 -0.04 0.00 0.07 -0.04 2.02 2.01 2k07A2 PRO 123 HG2 -0.04 0.18 0.07 -0.04 2.03 2.20 2k07A2 PRO 123 HG3 -0.08 0.00 0.06 -0.04 2.03 1.97 2k07A2 PRO 123 HD2 0.03 -0.01 -0.27 -0.04 3.68 3.39 2k07A2 PRO 123 HD3 -0.01 0.12 0.12 -0.04 3.65 3.85 2k07A2 LEU 124 H -0.05 0.32 -0.40 -0.55 8.37 7.69 2k07A2 LEU 124 HA -0.14 0.03 0.39 -0.75 4.35 3.88 2k07A2 LEU 124 HB2 -0.05 0.08 0.11 -0.04 1.64 1.74 2k07A2 LEU 124 HB3 -0.29 0.06 0.17 -0.04 1.64 1.53 2k07A2 LEU 124 HG -0.28 0.03 -0.19 -0.04 1.64 1.16 2k07A2 LEU 124 HD13 -0.08 -0.01 0.00 -0.04 0.93 0.80 2k07A2 LEU 124 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 2k07A2 TRP 125 H -0.15 0.71 -0.13 -0.55 7.97 7.85 2k07A2 TRP 125 HA -0.58 0.02 0.37 -0.75 4.62 3.68 2k07A2 TRP 125 HB2 -0.42 -0.02 0.07 -0.04 3.23 2.83 2k07A2 TRP 125 HB3 -0.18 0.13 0.18 -0.04 3.23 3.33 2k07A2 TRP 125 HD1 -0.09 0.09 -0.20 -0.04 7.22 6.98 2k07A2 TRP 125 HE1 -0.07 0.59 -0.13 -0.04 10.20 10.54 2k07A2 TRP 125 HE3 0.19 0.02 -0.07 -0.04 7.59 7.69 2k07A2 TRP 125 HZ2 -0.06 0.01 -0.16 -0.04 7.44 7.19 2k07A2 TRP 125 HZ3 0.32 -0.06 -0.10 -0.04 7.13 7.25 2k07A2 TRP 125 HH2 0.11 -0.09 -0.31 -0.04 7.19 6.86 2k07A2 ALA 126 H 0.08 0.42 -0.11 -0.55 8.40 8.25 2k07A2 ALA 126 HA -0.02 0.05 0.29 -0.75 4.34 3.89 2k07A2 ALA 126 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 2k07A2 ARG 127 H -0.20 0.25 -0.78 -0.55 8.46 7.18 2k07A2 ARG 127 HA -0.14 0.06 0.71 -0.75 4.34 4.21 2k07A2 ARG 127 HB2 -0.12 0.04 0.08 -0.04 1.90 1.86 2k07A2 ARG 127 HB3 -0.19 0.12 0.10 -0.04 1.80 1.79 2k07A2 ARG 127 HG2 -0.14 0.01 -0.02 -0.04 1.67 1.48 2k07A2 ARG 127 HG3 -0.10 -0.04 0.10 -0.04 1.67 1.58 2k07A2 ARG 127 HD2 -0.09 -0.01 -0.02 -0.04 3.22 3.05 2k07A2 ARG 127 HD3 -0.07 -0.06 -0.01 -0.04 3.22 3.04 2k07A2 ASN 128 H -0.51 0.44 -0.22 -0.55 8.53 7.69 2k07A2 ASN 128 HA -0.38 0.15 0.76 -0.75 4.76 4.53 2k07A2 ASN 128 HB2 -1.43 0.06 0.13 -0.04 2.88 1.60 2k07A2 ASN 128 HB3 -1.23 -0.06 0.17 -0.04 2.79 1.63 2k07A2 ASN 128 HD21 -0.47 0.66 0.08 -0.04 7.03 7.26 2k07A2 ASN 128 HD22 -0.24 -0.14 -0.05 -0.04 7.74 7.27 2k07A2 VAL 129 H -0.36 0.16 -0.48 -0.55 8.24 7.01 2k07A2 VAL 129 HA -0.35 -0.00 0.87 -0.75 4.13 3.89 2k07A2 VAL 129 HB -0.19 0.09 0.04 -0.04 2.12 2.02 2k07A2 VAL 129 HG13 -0.11 -0.05 -0.17 -0.04 0.97 0.60 2k07A2 VAL 129 HG23 -0.47 0.09 -0.16 -0.04 0.95 0.36 2k07A2 PRO 130 HA -0.16 0.03 0.34 -0.51 4.44 4.13 2k07A2 PRO 130 HB2 -0.05 -0.10 0.12 -0.04 2.28 2.20 2k07A2 PRO 130 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.98 2k07A2 PRO 130 HG2 -0.05 0.07 -0.06 -0.04 2.03 1.95 2k07A2 PRO 130 HG3 -0.04 -0.00 0.04 -0.04 2.03 1.98 2k07A2 PRO 130 HD2 -0.08 0.09 0.08 -0.04 3.68 3.73 2k07A2 PRO 130 HD3 -0.07 0.09 0.26 -0.04 3.65 3.88 2k07A2 LYS 131 H -0.06 0.17 0.13 -0.55 8.42 8.10 2k07A2 LYS 131 HA -0.03 0.20 0.47 -0.75 4.32 4.22 2k07A2 LYS 131 HB2 -0.06 0.40 0.31 -0.04 1.87 2.49 2k07A2 LYS 131 HB3 -0.03 -0.10 0.25 -0.04 1.79 1.86 2k07A2 LYS 131 HG2 -0.02 0.13 -0.04 -0.04 1.46 1.49 2k07A2 LYS 131 HG3 -0.04 -0.06 -0.25 -0.04 1.46 1.07 2k07A2 LYS 131 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 2k07A2 LYS 131 HD3 -0.02 -0.06 -0.06 -0.04 1.68 1.50 2k07A2 LYS 131 HE2 -0.05 0.01 -0.11 -0.04 2.99 2.80 2k07A2 LYS 131 HE3 -0.05 0.10 -0.03 -0.04 2.99 2.97 2k07A2 PHE 132 H -0.10 -0.05 -0.30 -0.55 8.34 7.34 2k07A2 PHE 132 HA -0.52 0.24 0.95 -0.75 4.62 4.54 2k07A2 PHE 132 HB2 -0.77 0.20 -0.02 -0.04 3.15 2.52 2k07A2 PHE 132 HB3 -1.23 -0.09 -0.03 -0.04 3.06 1.66 2k07A2 PHE 132 HD2 -1.10 0.01 -0.12 -0.04 7.28 6.03 2k07A2 PHE 132 HE2 -0.22 -0.03 -0.04 -0.04 7.38 7.05 2k07A2 PHE 132 HZ -0.18 -0.05 -0.03 -0.04 7.32 7.03 2k07A2 GLY 133 H -0.15 0.25 0.21 -0.55 8.43 8.19 2k07A2 GLY 133 HA2 0.17 0.17 0.61 -0.51 4.01 4.44 2k07A2 GLY 133 HA3 0.11 0.07 0.25 -0.51 4.01 3.94 2k07A2 LEU 134 H 0.12 0.25 0.17 -0.55 8.37 8.37 2k07A2 LEU 134 HA 0.10 0.10 0.32 -0.75 4.35 4.13 2k07A2 LEU 134 HB2 -0.18 0.08 0.12 -0.04 1.64 1.62 2k07A2 LEU 134 HB3 -0.32 0.02 0.10 -0.04 1.64 1.40 2k07A2 LEU 134 HG -0.25 -0.02 -0.18 -0.04 1.64 1.15 2k07A2 LEU 134 HD13 -0.30 -0.00 0.02 -0.04 0.93 0.61 2k07A2 LEU 134 HD23 -1.06 0.02 -0.07 -0.04 0.89 -0.26 2k07A2 ALA 135 H -0.11 0.13 -0.15 -0.55 8.40 7.72 2k07A2 ALA 135 HA -0.24 0.06 0.36 -0.75 4.34 3.76 2k07A2 ALA 135 HB3 -0.32 0.06 -0.02 -0.04 1.41 1.09 2k07A2 HIS 136 H -0.18 0.13 -0.37 -0.55 8.41 7.45 2k07A2 HIS 136 HA -0.18 0.12 0.42 -0.75 4.63 4.23 2k07A2 HIS 136 HB2 -0.47 0.04 0.17 -0.04 3.26 2.97 2k07A2 HIS 136 HB3 -0.66 0.02 0.05 -0.04 3.20 2.57 2k07A2 HIS 136 HD2 -0.31 -0.06 0.02 -0.04 6.97 6.57 2k07A2 HIS 136 HE1 -0.20 0.19 0.01 -0.04 7.75 7.71 2k07A2 LEU 137 H 0.23 0.27 -0.21 -0.55 8.37 8.12 2k07A2 LEU 137 HA 0.45 0.07 0.37 -0.75 4.35 4.49 2k07A2 LEU 137 HB2 0.23 0.03 0.05 -0.04 1.64 1.91 2k07A2 LEU 137 HB3 -0.01 0.08 0.21 -0.04 1.64 1.88 2k07A2 LEU 137 HG -0.26 -0.06 -0.30 -0.04 1.64 0.97 2k07A2 LEU 137 HD13 -0.28 0.00 -0.05 -0.04 0.93 0.56 2k07A2 LEU 137 HD23 -0.43 0.03 -0.04 -0.04 0.89 0.41 2k07A2 MET 138 H -0.11 0.72 0.02 -0.55 8.47 8.56 2k07A2 MET 138 HA -0.21 -0.05 0.32 -0.75 4.52 3.82 2k07A2 MET 138 HB2 -0.34 -0.03 0.00 -0.04 2.15 1.74 2k07A2 MET 138 HB3 -0.18 -0.01 0.05 -0.04 2.03 1.85 2k07A2 MET 138 HG2 -0.21 0.14 0.16 -0.04 2.63 2.68 2k07A2 MET 138 HG3 -0.31 0.06 -0.09 -0.04 2.56 2.19 2k07A2 MET 138 HE3 -0.16 -0.02 0.00 -0.04 2.10 1.89 2k07A2 ALA 139 H -0.16 0.39 -0.37 -0.55 8.40 7.72 2k07A2 ALA 139 HA 0.02 0.04 0.43 -0.75 4.34 4.08 2k07A2 ALA 139 HB3 -0.12 0.04 0.08 -0.04 1.41 1.36 2k07A2 LEU 140 H 0.04 0.41 -0.17 -0.55 8.37 8.10 2k07A2 LEU 140 HA 0.08 0.11 0.53 -0.75 4.35 4.31 2k07A2 LEU 140 HB2 0.38 0.10 0.09 -0.04 1.64 2.17 2k07A2 LEU 140 HB3 0.34 -0.08 0.10 -0.04 1.64 1.96 2k07A2 LEU 140 HG 0.15 0.06 0.03 -0.04 1.64 1.85 2k07A2 LEU 140 HD13 0.30 -0.01 -0.01 -0.04 0.93 1.17 2k07A2 LEU 140 HD23 0.14 -0.01 -0.07 -0.04 0.89 0.92 2k07A2 GLY 141 H -0.13 0.32 -0.20 -0.55 8.43 7.87 2k07A2 GLY 141 HA2 -0.37 0.13 0.90 -0.51 4.01 4.16 2k07A2 GLY 141 HA3 -0.45 0.05 0.27 -0.51 4.01 3.37 2k07A2 LEU 142 H -0.14 0.27 0.10 -0.55 8.37 8.05 2k07A2 LEU 142 HA -0.08 0.02 0.25 -0.75 4.35 3.79 2k07A2 LEU 142 HB2 -0.17 -0.06 0.09 -0.04 1.64 1.47 2k07A2 LEU 142 HB3 -0.03 0.25 0.16 -0.04 1.64 1.99 2k07A2 LEU 142 HG 0.19 0.01 -0.19 -0.04 1.64 1.61 2k07A2 LEU 142 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.73 2k07A2 LEU 142 HD23 -0.10 -0.00 -0.08 -0.04 0.89 0.67 2k07A2 GLY 143 H 0.03 0.27 -0.19 -0.55 8.43 8.01 2k07A2 GLY 143 HA2 -0.20 0.02 0.35 -0.51 4.01 3.67 2k07A2 GLY 143 HA3 -0.03 0.15 0.26 -0.51 4.01 3.88 2k07A2 PRO 144 HA -0.06 0.04 0.35 -0.51 4.44 4.26 2k07A2 PRO 144 HB2 -0.00 0.05 -0.04 -0.04 2.28 2.25 2k07A2 PRO 144 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.01 2k07A2 PRO 144 HG2 -0.01 0.31 0.01 -0.04 2.03 2.30 2k07A2 PRO 144 HG3 0.00 -0.01 0.02 -0.04 2.03 2.00 2k07A2 PRO 144 HD2 -0.03 0.09 -0.63 -0.04 3.68 3.08 2k07A2 PRO 144 HD3 -0.00 0.17 -0.05 -0.04 3.65 3.73 2k07A2 TRP 145 H 0.12 0.40 -0.54 -0.55 7.97 7.41 2k07A2 TRP 145 HA -0.11 0.02 0.42 -0.75 4.62 4.20 2k07A2 TRP 145 HB2 -0.13 0.08 0.07 -0.04 3.23 3.20 2k07A2 TRP 145 HB3 -0.12 0.13 0.08 -0.04 3.23 3.27 2k07A2 TRP 145 HD1 -0.09 -0.02 0.03 -0.04 7.22 7.10 2k07A2 TRP 145 HE1 -0.08 0.14 0.09 -0.04 10.20 10.31 2k07A2 TRP 145 HE3 -0.12 0.10 -0.26 -0.04 7.59 7.27 2k07A2 TRP 145 HZ2 -0.08 0.11 0.01 -0.04 7.44 7.43 2k07A2 TRP 145 HZ3 -0.17 -0.01 -0.07 -0.04 7.13 6.85 2k07A2 TRP 145 HH2 -0.12 -0.02 -0.07 -0.04 7.19 6.94 2k07A2 LEU 146 H 0.07 0.54 -0.16 -0.55 8.37 8.27 2k07A2 LEU 146 HA -0.07 -0.04 0.38 -0.75 4.35 3.87 2k07A2 LEU 146 HB2 -0.30 0.19 0.15 -0.04 1.64 1.65 2k07A2 LEU 146 HB3 -0.26 -0.09 0.05 -0.04 1.64 1.31 2k07A2 LEU 146 HG -0.00 0.43 0.16 -0.04 1.64 2.19 2k07A2 LEU 146 HD13 -0.54 -0.02 -0.04 -0.04 0.93 0.29 2k07A2 LEU 146 HD23 0.21 -0.05 -0.01 -0.04 0.89 1.00 2k07A2 ALA 147 H -0.19 0.34 -0.42 -0.55 8.40 7.58 2k07A2 ALA 147 HA -0.19 0.02 0.30 -0.75 4.34 3.71 2k07A2 ALA 147 HB3 -0.14 0.03 0.07 -0.04 1.41 1.34 2k07A2 VAL 148 H -0.42 0.44 -0.61 -0.55 8.24 7.11 2k07A2 VAL 148 HA -0.25 0.08 0.54 -0.75 4.13 3.76 2k07A2 VAL 148 HB -0.86 0.12 0.18 -0.04 2.12 1.52 2k07A2 VAL 148 HG13 -0.30 -0.02 -0.02 -0.04 0.97 0.58 2k07A2 VAL 148 HG23 -0.28 0.02 0.06 -0.04 0.95 0.72 2k07A2 GLU 149 H -0.57 0.18 0.03 -0.55 8.60 7.70 2k07A2 GLU 149 HA -0.26 0.22 0.97 -0.75 4.29 4.46 2k07A2 GLU 149 HB2 -0.49 0.02 -0.07 -0.04 2.09 1.51 2k07A2 GLU 149 HB3 -0.61 0.03 0.09 -0.04 1.99 1.45 2k07A2 GLU 149 HG2 -0.17 -0.03 -0.02 -0.04 2.34 2.08 2k07A2 GLU 149 HG3 -0.18 -0.03 -0.11 -0.04 2.34 1.98 2k07A2 ILE 150 H -0.36 0.32 0.23 -0.55 8.25 7.90 2k07A2 ILE 150 HA -0.17 -0.01 0.24 -0.75 4.18 3.49 2k07A2 ILE 150 HB -0.16 0.22 0.18 -0.04 1.89 2.09 2k07A2 ILE 150 HG12 -0.24 0.01 0.23 -0.04 1.49 1.44 2k07A2 ILE 150 HG13 -0.05 -0.01 0.08 -0.04 1.21 1.19 2k07A2 ILE 150 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 2k07A2 ILE 150 HD13 -0.25 -0.02 -0.01 -0.04 0.88 0.55 2k07A2 PRO 151 HA -0.15 0.06 0.36 -0.51 4.44 4.19 2k07A2 PRO 151 HB2 -0.11 0.05 -0.09 -0.04 2.28 2.09 2k07A2 PRO 151 HB3 -0.15 0.02 0.06 -0.04 2.02 1.91 2k07A2 PRO 151 HG2 -0.15 0.10 -0.17 -0.04 2.03 1.77 2k07A2 PRO 151 HG3 -0.14 0.07 0.02 -0.04 2.03 1.93 2k07A2 PRO 151 HD2 -0.22 0.03 -0.11 -0.04 3.68 3.34 2k07A2 PRO 151 HD3 -0.17 0.12 0.04 -0.04 3.65 3.60 2k07A2 ASP 152 H -0.13 0.27 -0.46 -0.55 8.40 7.53 2k07A2 ASP 152 HA -0.06 0.10 0.64 -0.75 4.63 4.56 2k07A2 ASP 152 HB2 -0.09 0.02 0.03 -0.04 2.71 2.62 2k07A2 ASP 152 HB3 -0.11 0.12 0.08 -0.04 2.70 2.76 2k07A2 LEU 153 H -0.11 0.57 0.02 -0.55 8.37 8.31 2k07A2 LEU 153 HA -0.05 0.02 0.40 -0.75 4.35 3.97 2k07A2 LEU 153 HB2 -0.10 0.03 -0.04 -0.04 1.64 1.49 2k07A2 LEU 153 HB3 -0.07 0.12 0.12 -0.04 1.64 1.76 2k07A2 LEU 153 HG 0.02 -0.05 -0.12 -0.04 1.64 1.45 2k07A2 LEU 153 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 2k07A2 LEU 153 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 2k07A2 ILE 154 H -0.08 0.46 -0.25 -0.55 8.25 7.84 2k07A2 ILE 154 HA -0.02 0.01 0.45 -0.75 4.18 3.87 2k07A2 ILE 154 HB -0.04 0.12 0.05 -0.04 1.89 1.97 2k07A2 ILE 154 HG12 -0.21 -0.05 -0.01 -0.04 1.49 1.18 2k07A2 ILE 154 HG13 -0.17 0.21 0.05 -0.04 1.21 1.27 2k07A2 ILE 154 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.84 2k07A2 ILE 154 HD13 -0.26 -0.01 -0.04 -0.04 0.88 0.53 2k07A2 GLN 155 H -0.03 0.20 -0.34 -0.55 8.47 7.74 2k07A2 GLN 155 HA 0.00 0.04 0.38 -0.75 4.36 4.02 2k07A2 GLN 155 HB2 -0.01 0.00 0.15 -0.04 2.15 2.25 2k07A2 GLN 155 HB3 -0.03 0.16 0.21 -0.04 2.02 2.31 2k07A2 GLN 155 HG2 -0.01 0.02 -0.16 -0.04 2.40 2.21 2k07A2 GLN 155 HG3 -0.00 -0.03 0.06 -0.04 2.39 2.37 2k07A2 GLN 155 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 2k07A2 GLN 155 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.61 2k07A2 LYS 156 H -0.02 0.45 -0.21 -0.55 8.42 8.09 2k07A2 LYS 156 HA -0.01 0.01 0.35 -0.75 4.32 3.91 2k07A2 LYS 156 HB2 -0.00 0.03 0.13 -0.04 1.87 1.99 2k07A2 LYS 156 HB3 -0.00 -0.03 0.07 -0.04 1.79 1.79 2k07A2 LYS 156 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.36 2k07A2 LYS 156 HG3 -0.03 0.26 0.05 -0.04 1.46 1.70 2k07A2 LYS 156 HD2 -0.02 0.04 0.08 -0.04 1.69 1.76 2k07A2 LYS 156 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 2k07A2 LYS 156 HE2 -0.06 -0.04 -0.14 -0.04 2.99 2.71 2k07A2 LYS 156 HE3 -0.05 -0.03 0.03 -0.04 2.99 2.90 2k07A2 GLY 157 H 0.01 0.30 -0.54 -0.55 8.43 7.65 2k07A2 GLY 157 HA2 0.04 0.09 0.31 -0.51 4.01 3.94 2k07A2 GLY 157 HA3 0.03 0.12 0.63 -0.51 4.01 4.27 2k07A2 VAL 158 H 0.02 0.15 -0.16 -0.55 8.24 7.70 2k07A2 VAL 158 HA 0.03 0.13 0.53 -0.75 4.13 4.06 2k07A2 VAL 158 HB 0.04 -0.02 0.09 -0.04 2.12 2.18 2k07A2 VAL 158 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 2k07A2 VAL 158 HG23 0.03 0.04 -0.01 -0.04 0.95 0.97 2k07A2 ILE 159 H 0.04 0.08 -0.20 -0.55 8.25 7.62 2k07A2 ILE 159 HA 0.05 0.08 0.71 -0.75 4.18 4.27 2k07A2 ILE 159 HB 0.04 0.02 0.04 -0.04 1.89 1.95 2k07A2 ILE 159 HG12 0.14 0.02 -0.12 -0.04 1.49 1.49 2k07A2 ILE 159 HG13 0.06 0.02 -0.15 -0.04 1.21 1.10 2k07A2 ILE 159 HG23 0.03 0.02 -0.13 -0.04 0.93 0.81 2k07A2 ILE 159 HD13 0.06 -0.02 -0.14 -0.04 0.88 0.74 2k07A2 GLN 160 H 0.01 0.12 0.12 -0.55 8.47 8.17 2k07A2 GLN 160 HA -0.08 0.11 0.48 -0.75 4.36 4.12 2k07A2 GLN 160 HB2 -0.04 0.05 0.10 -0.04 2.15 2.22 2k07A2 GLN 160 HB3 -0.06 -0.06 0.04 -0.04 2.02 1.91 2k07A2 GLN 160 HG2 -0.21 0.03 0.03 -0.04 2.40 2.21 2k07A2 GLN 160 HG3 -0.10 -0.02 -0.01 -0.04 2.39 2.22 2k07A2 GLN 160 HE21 -0.46 -0.02 -0.00 -0.04 6.97 6.45 2k07A2 GLN 160 HE22 -0.37 0.07 -0.04 -0.04 7.69 7.31 2k07A2 HIS 161 H -0.30 0.15 0.15 -0.55 8.41 7.86 2k07A2 HIS 161 HA 0.03 0.06 0.47 -0.75 4.63 4.44 2k07A2 HIS 161 HB2 0.02 0.04 0.09 -0.04 3.26 3.37 2k07A2 HIS 161 HB3 0.02 0.06 0.13 -0.04 3.20 3.37 2k07A2 HIS 161 HD2 0.02 0.10 0.12 -0.04 6.97 7.16 2k07A2 HIS 161 HE1 0.01 -0.02 0.04 -0.04 7.75 7.74 2k07A2 LYS 162 H 0.06 0.24 0.27 -0.55 8.42 8.44 2k07A2 LYS 162 HA 0.01 0.11 0.72 -0.75 4.32 4.41 2k07A2 LYS 162 HB2 0.03 0.07 0.12 -0.04 1.87 2.05 2k07A2 LYS 162 HB3 0.01 -0.19 0.24 -0.04 1.79 1.81 2k07A2 LYS 162 HG2 -0.02 -0.04 -0.04 -0.04 1.46 1.33 2k07A2 LYS 162 HG3 -0.01 0.28 -0.05 -0.04 1.46 1.64 2k07A2 LYS 162 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.67 2k07A2 LYS 162 HD3 0.00 0.03 0.08 -0.04 1.68 1.74 2k07A2 LYS 162 HE2 -0.01 -0.03 0.05 -0.04 2.99 2.96 2k07A2 LYS 162 HE3 -0.01 0.00 0.05 -0.04 2.99 2.99 2k07A2 GLU 163 H 0.02 0.15 0.17 -0.55 8.60 8.39 2k07A2 GLU 163 HA 0.02 0.07 0.35 -0.75 4.29 3.97 2k07A2 GLU 163 HB2 0.06 0.20 -0.01 -0.04 2.09 2.29 2k07A2 GLU 163 HB3 0.04 0.03 0.14 -0.04 1.99 2.16 2k07A2 GLU 163 HG2 0.06 -0.06 -0.39 -0.04 2.34 1.92 2k07A2 GLU 163 HG3 0.06 -0.23 0.02 -0.04 2.34 2.15 2k07A2 LYS 164 H 0.05 -0.02 -0.75 -0.55 8.42 7.14 2k07A2 LYS 164 HA 0.04 0.14 0.49 -0.75 4.32 4.24 2k07A2 LYS 164 HB2 0.06 -0.08 0.02 -0.04 1.87 1.82 2k07A2 LYS 164 HB3 0.05 -0.02 -0.01 -0.04 1.79 1.78 2k07A2 LYS 164 HG2 0.08 0.02 -0.09 -0.04 1.46 1.42 2k07A2 LYS 164 HG3 0.12 0.12 -0.21 -0.04 1.46 1.44 2k07A2 LYS 164 HD2 0.30 0.03 0.00 -0.04 1.69 1.99 2k07A2 LYS 164 HD3 0.21 -0.04 0.01 -0.04 1.68 1.82 2k07A2 LYS 164 HE2 0.04 -0.02 0.00 -0.04 2.99 2.97 2k07A2 LYS 164 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.95 2k07A2 CYS 165 H 0.03 -0.03 -0.06 -0.55 8.50 7.89 2k07A2 CYS 165 HA 0.02 0.08 0.55 -0.75 4.58 4.48 2k07A2 CYS 165 HB2 0.01 0.01 0.06 -0.04 2.97 3.01 2k07A2 CYS 165 HB3 0.01 -0.04 0.03 -0.04 2.97 2.92 2k07A2 ASN 166 H 0.01 0.12 0.10 -0.55 8.53 8.21 2k07A2 ASN 166 HA 0.01 0.16 0.44 -0.75 4.76 4.62 2k07A2 ASN 166 HB2 0.01 0.06 0.10 -0.04 2.88 3.00 2k07A2 ASN 166 HB3 0.01 -0.05 0.20 -0.04 2.79 2.90 2k07A2 ASN 166 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 2k07A2 ASN 166 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 2k07A2 GLN 167 H 0.00 0.36 0.23 -0.55 8.47 8.51 2k07A2 GLN 167 HA -0.00 0.14 0.91 -0.75 4.36 4.66 2k07A2 GLN 167 HB2 -0.00 -0.02 -0.07 -0.04 2.15 2.02 2k07A2 GLN 167 HB3 -0.01 0.00 0.05 -0.04 2.02 2.03 2k07A2 GLN 167 HG2 -0.01 0.04 -0.28 -0.04 2.40 2.11 2k07A2 GLN 167 HG3 -0.01 0.00 0.00 -0.04 2.39 2.35 2k07A2 GLN 167 HE21 -0.02 0.03 -0.15 -0.04 6.97 6.79 2k07A2 GLN 167 HE22 -0.02 -0.02 -0.07 -0.04 7.69 7.54 2k07A2 LEU 168 H 0.00 0.20 0.12 -0.55 8.37 8.15 2k07A2 LEU 168 HA 0.00 0.19 0.94 -0.75 4.35 4.73 2k07A2 LEU 168 HB2 0.01 0.02 -0.10 -0.04 1.64 1.53 2k07A2 LEU 168 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 2k07A2 LEU 168 HG 0.04 0.12 -0.20 -0.04 1.64 1.56 2k07A2 LEU 168 HD13 0.02 -0.02 0.07 -0.04 0.93 0.96 2k07A2 LEU 168 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2k07A2 GLU 169 H 0.00 0.19 0.13 -0.55 8.60 8.38 2k07A2 GLU 169 HA 0.02 0.19 0.91 -0.75 4.29 4.65 2k07A2 GLU 169 HB2 -0.03 -0.02 -0.01 -0.04 2.09 2.00 2k07A2 GLU 169 HB3 -0.04 0.03 -0.05 -0.04 1.99 1.89 2k07A2 GLU 169 HG2 -0.03 -0.03 -0.13 -0.04 2.34 2.11 2k07A2 GLU 169 HG3 -0.08 0.03 -0.05 -0.04 2.34 2.20 2k07A2 HIS 170 H 0.09 0.19 0.01 -0.55 8.41 8.16 2k07A2 HIS 170 HA -0.02 0.20 0.84 -0.75 4.63 4.90 2k07A2 HIS 170 HB2 -0.01 0.05 -0.13 -0.04 3.26 3.13 2k07A2 HIS 170 HB3 -0.01 -0.01 0.15 -0.04 3.20 3.28 2k07A2 HIS 170 HD2 0.00 -0.04 -0.07 -0.04 6.97 6.81 2k07A2 HIS 170 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.64 2k07A2 HIS 171 H -0.12 0.21 -0.08 -0.55 8.41 7.88 2k07A2 HIS 171 HA -0.10 0.08 0.67 -0.75 4.63 4.53 2k07A2 HIS 171 HB2 -0.11 -0.03 -0.00 -0.04 3.26 3.08 2k07A2 HIS 171 HB3 -0.22 0.01 0.08 -0.04 3.20 3.03 2k07A2 HIS 171 HD2 -0.03 -0.03 0.02 -0.04 6.97 6.88 2k07A2 HIS 171 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.66 2k07A2 HIS 172 H -0.03 0.16 0.17 -0.55 8.41 8.16 2k07A2 HIS 172 HA -0.30 -0.02 0.36 -0.75 4.63 3.91 2k07A2 HIS 172 HB2 -0.04 0.01 0.12 -0.04 3.26 3.30 2k07A2 HIS 172 HB3 -0.12 -0.04 0.16 -0.04 3.20 3.16 2k07A2 HIS 172 HD2 -0.06 -0.09 -0.18 -0.04 6.97 6.60 2k07A2 HIS 172 HE1 -0.02 -0.05 -0.03 -0.04 7.75 7.60 2k07A2 HIS 173 H -0.52 0.08 0.21 -0.55 8.41 7.63 2k07A2 HIS 173 HA -0.22 0.16 0.68 -0.75 4.63 4.50 2k07A2 HIS 173 HB2 -0.25 0.10 0.09 -0.04 3.26 3.16 2k07A2 HIS 173 HB3 -0.14 -0.12 0.18 -0.04 3.20 3.08 2k07A2 HIS 173 HD2 -0.07 -0.02 -0.03 -0.04 6.97 6.80 2k07A2 HIS 173 HE1 -0.07 -0.03 0.02 -0.04 7.75 7.63 2k07A2 HIS 174 H 0.17 0.17 0.14 -0.55 8.41 8.34 2k07A2 HIS 174 HA -0.02 0.14 0.51 -0.75 4.63 4.50 2k07A2 HIS 174 HB2 0.02 0.01 0.11 -0.04 3.26 3.36 2k07A2 HIS 174 HB3 0.00 0.01 0.11 -0.04 3.20 3.28 2k07A2 HIS 174 HD2 -0.02 -0.01 0.06 -0.04 6.97 6.95 2k07A2 HIS 174 HE1 -0.07 -0.00 -0.06 -0.04 7.75 7.58 2k07A2 HIS 175 H -0.29 0.07 -0.43 -0.55 8.41 7.21 2k07A2 HIS 175 HA -0.20 0.23 0.47 -0.75 4.63 4.38 2k07A2 HIS 175 HB2 -0.53 0.07 -0.27 -0.04 3.26 2.49 2k07A2 HIS 175 HB3 -0.54 -0.02 -0.03 -0.04 3.20 2.56 2k07A2 HIS 175 HD2 -0.06 0.04 0.02 -0.04 6.97 6.93 2k07A2 HIS 175 HE1 -0.05 -0.00 0.00 -0.04 7.75 7.66