============================================================================= 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 0.904 30.127 24.960 -99.200 -91.000 TRP6 28 1.020 1.819 28.785 23.247 -99.200 -91.000 TYR 36 0.840 -6.314 22.963 24.922 -99.200 -91.000 TYR 42 0.840 -6.222 12.106 16.381 -99.200 -91.000 TRP 53 1.040 -3.149 6.894 19.172 -99.200 -91.000 TRP6 53 1.020 -1.011 7.890 19.091 -99.200 -91.000 PHE 54 1.000 -3.454 11.171 21.720 -99.200 -91.000 TRP 65 1.040 1.079 20.858 25.752 -99.200 -91.000 TRP6 65 1.020 -1.165 20.469 25.140 -99.200 -91.000 PHE 66 1.000 1.431 16.967 32.868 -99.200 -91.000 TRP 70 1.040 -2.073 3.665 28.385 -99.200 -91.000 TRP6 70 1.020 -3.777 5.156 29.044 -99.200 -91.000 TYR 71 0.840 1.821 -0.242 19.489 -99.200 -91.000 HIS 73 0.900 2.562 -5.866 18.610 -99.200 -91.000 TYR 78 0.840 4.624 -4.425 25.014 -99.200 -91.000 PHE 80 1.000 6.323 2.487 24.791 -99.200 -91.000 PHE 84 1.000 4.783 17.497 24.055 -99.200 -91.000 TYR 90 0.840 4.008 24.895 19.389 -99.200 -91.000 TYR 110 0.840 18.946 14.492 18.828 -99.200 -91.000 HIS 120 0.900 10.845 13.909 3.400 -99.200 -91.000 PHE 121 1.000 8.900 16.772 12.106 -99.200 -91.000 TRP 125 1.040 7.558 22.303 12.021 -99.200 -91.000 TRP6 125 1.020 5.684 21.351 13.091 -99.200 -91.000 PHE 132 1.000 2.389 21.062 10.600 -99.200 -91.000 HIS 136 0.900 -3.060 19.483 11.471 -99.200 -91.000 TRP 145 1.040 10.346 8.117 16.281 -99.200 -91.000 TRP6 145 1.020 10.310 7.650 18.594 -99.200 -91.000 HIS 161 0.900 7.810 -9.505 25.538 -99.200 -91.000 HIS 170 0.900 -8.756 -18.033 23.758 -99.200 -91.000 HIS 171 0.900 -15.672 -17.799 22.213 -99.200 -91.000 HIS 172 0.900 -11.090 -11.394 22.097 -99.200 -91.000 HIS 173 0.900 -17.007 -12.271 15.542 -99.200 -91.000 HIS 174 0.900 -12.369 -7.863 15.168 -99.200 -91.000 HIS 175 0.900 -19.738 -5.448 11.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k07A14 MET 1 HA 0.01 -0.01 0.12 -0.75 4.52 3.89 2k07A14 MET 1 HB2 0.00 0.01 0.00 -0.04 2.15 2.13 2k07A14 MET 1 HB3 0.01 -0.03 -0.16 -0.04 2.03 1.80 2k07A14 MET 1 HG2 0.00 0.03 0.03 -0.04 2.63 2.65 2k07A14 MET 1 HG3 0.00 0.02 -0.01 -0.04 2.56 2.53 2k07A14 MET 1 HE3 0.00 0.02 0.01 -0.04 2.10 2.09 2k07A14 ALA 2 H 0.01 0.13 0.01 -0.55 8.40 8.00 2k07A14 ALA 2 HA 0.02 0.19 0.91 -0.75 4.34 4.70 2k07A14 ALA 2 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2k07A14 ASP 3 H 0.02 0.30 0.03 -0.55 8.40 8.20 2k07A14 ASP 3 HA 0.02 0.10 0.48 -0.75 4.63 4.47 2k07A14 ASP 3 HB2 0.03 -0.01 0.15 -0.04 2.71 2.84 2k07A14 ASP 3 HB3 0.02 -0.11 0.07 -0.04 2.70 2.64 2k07A14 GLU 4 H 0.02 0.20 0.20 -0.55 8.60 8.47 2k07A14 GLU 4 HA 0.02 0.13 0.38 -0.75 4.29 4.06 2k07A14 GLU 4 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 2k07A14 GLU 4 HB3 0.02 0.06 0.04 -0.04 1.99 2.07 2k07A14 GLU 4 HG2 0.01 0.05 0.06 -0.04 2.34 2.42 2k07A14 GLU 4 HG3 0.01 -0.01 0.13 -0.04 2.34 2.43 2k07A14 ALA 5 H 0.02 0.06 -0.16 -0.55 8.40 7.77 2k07A14 ALA 5 HA 0.04 0.14 0.47 -0.75 4.34 4.23 2k07A14 ALA 5 HB3 0.03 0.02 0.04 -0.04 1.41 1.47 2k07A14 THR 6 H 0.04 -0.01 -0.28 -0.55 8.28 7.47 2k07A14 THR 6 HA 0.06 0.08 0.31 -0.75 4.39 4.10 2k07A14 THR 6 HB 0.03 0.08 0.15 -0.04 4.32 4.54 2k07A14 THR 6 HG23 0.05 0.03 -0.04 -0.04 1.22 1.21 2k07A14 ARG 7 H 0.03 0.64 -0.12 -0.55 8.46 8.46 2k07A14 ARG 7 HA 0.02 0.04 0.28 -0.75 4.34 3.93 2k07A14 ARG 7 HB2 0.02 -0.00 -0.01 -0.04 1.90 1.86 2k07A14 ARG 7 HB3 0.02 -0.01 0.01 -0.04 1.80 1.77 2k07A14 ARG 7 HG2 0.02 0.17 0.03 -0.04 1.67 1.85 2k07A14 ARG 7 HG3 0.02 0.09 -0.02 -0.04 1.67 1.73 2k07A14 ARG 7 HD2 0.01 0.00 -0.09 -0.04 3.22 3.10 2k07A14 ARG 7 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 2k07A14 ARG 8 H 0.04 0.37 -0.38 -0.55 8.46 7.94 2k07A14 ARG 8 HA 0.04 0.01 0.39 -0.75 4.34 4.03 2k07A14 ARG 8 HB2 0.04 0.03 0.13 -0.04 1.90 2.05 2k07A14 ARG 8 HB3 0.05 0.10 0.16 -0.04 1.80 2.07 2k07A14 ARG 8 HG2 0.04 -0.04 -0.02 -0.04 1.67 1.61 2k07A14 ARG 8 HG3 0.06 0.02 -0.21 -0.04 1.67 1.50 2k07A14 ARG 8 HD2 0.03 -0.03 0.02 -0.04 3.22 3.20 2k07A14 ARG 8 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 2k07A14 VAL 9 H 0.08 0.47 -0.18 -0.55 8.24 8.06 2k07A14 VAL 9 HA 0.14 0.04 0.40 -0.75 4.13 3.96 2k07A14 VAL 9 HB 0.12 0.09 0.14 -0.04 2.12 2.43 2k07A14 VAL 9 HG13 0.22 -0.02 -0.11 -0.04 0.97 1.02 2k07A14 VAL 9 HG23 0.15 0.06 0.02 -0.04 0.95 1.14 2k07A14 VAL 10 H 0.08 0.61 -0.05 -0.55 8.24 8.32 2k07A14 VAL 10 HA 0.13 0.02 0.31 -0.75 4.13 3.84 2k07A14 VAL 10 HB 0.03 0.02 0.11 -0.04 2.12 2.24 2k07A14 VAL 10 HG13 -0.05 -0.00 -0.10 -0.04 0.97 0.77 2k07A14 VAL 10 HG23 0.04 0.06 -0.00 -0.04 0.95 1.01 2k07A14 SER 11 H 0.05 0.54 -0.22 -0.55 8.46 8.29 2k07A14 SER 11 HA 0.03 0.02 0.30 -0.75 4.49 4.08 2k07A14 SER 11 HB2 0.04 0.10 0.05 -0.04 3.95 4.10 2k07A14 SER 11 HB3 0.02 -0.08 0.07 -0.04 3.93 3.90 2k07A14 GLU 12 H 0.08 0.35 -0.66 -0.55 8.60 7.82 2k07A14 GLU 12 HA 0.06 0.10 0.79 -0.75 4.29 4.48 2k07A14 GLU 12 HB2 0.10 0.11 0.10 -0.04 2.09 2.36 2k07A14 GLU 12 HB3 0.08 -0.09 0.17 -0.04 1.99 2.10 2k07A14 GLU 12 HG2 0.05 -0.04 -0.07 -0.04 2.34 2.23 2k07A14 GLU 12 HG3 0.06 0.20 -0.03 -0.04 2.34 2.52 2k07A14 ILE 13 H 0.09 0.45 -0.43 -0.55 8.25 7.81 2k07A14 ILE 13 HA 0.04 0.14 0.93 -0.75 4.18 4.54 2k07A14 ILE 13 HB 0.09 0.02 0.19 -0.04 1.89 2.15 2k07A14 ILE 13 HG12 0.14 -0.02 -0.08 -0.04 1.49 1.50 2k07A14 ILE 13 HG13 0.13 0.35 -0.22 -0.04 1.21 1.43 2k07A14 ILE 13 HG23 -0.42 0.01 -0.08 -0.04 0.93 0.40 2k07A14 ILE 13 HD13 -0.06 -0.06 -0.13 -0.04 0.88 0.59 2k07A14 PRO 14 HA 0.04 0.03 0.32 -0.51 4.44 4.32 2k07A14 PRO 14 HB2 0.02 0.02 -0.05 -0.04 2.28 2.23 2k07A14 PRO 14 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 2k07A14 PRO 14 HG2 0.03 -0.00 0.02 -0.04 2.03 2.03 2k07A14 PRO 14 HG3 0.03 0.05 0.01 -0.04 2.03 2.08 2k07A14 PRO 14 HD2 0.03 0.06 0.20 -0.04 3.68 3.93 2k07A14 PRO 14 HD3 0.05 0.28 -0.26 -0.04 3.65 3.68 2k07A14 VAL 15 H 0.02 0.04 0.16 -0.55 8.24 7.91 2k07A14 VAL 15 HA 0.09 0.24 0.76 -0.75 4.13 4.48 2k07A14 VAL 15 HB -0.03 -0.08 0.27 -0.04 2.12 2.23 2k07A14 VAL 15 HG13 -0.05 0.04 0.06 -0.04 0.97 0.98 2k07A14 VAL 15 HG23 -0.02 -0.02 -0.05 -0.04 0.95 0.82 2k07A14 LEU 16 H -0.00 0.18 0.11 -0.55 8.37 8.11 2k07A14 LEU 16 HA 0.01 0.14 0.74 -0.75 4.35 4.48 2k07A14 LEU 16 HB2 0.00 0.01 -0.09 -0.04 1.64 1.51 2k07A14 LEU 16 HB3 0.00 0.00 -0.06 -0.04 1.64 1.55 2k07A14 LEU 16 HG 0.00 -0.03 -0.36 -0.04 1.64 1.22 2k07A14 LEU 16 HD13 0.03 -0.03 -0.35 -0.04 0.93 0.54 2k07A14 LEU 16 HD23 -0.00 0.00 0.05 -0.04 0.89 0.89 2k07A14 LYS 17 H 0.00 0.09 0.12 -0.55 8.42 8.08 2k07A14 LYS 17 HA -0.01 0.18 0.72 -0.75 4.32 4.45 2k07A14 LYS 17 HB2 0.01 -0.13 0.17 -0.04 1.87 1.88 2k07A14 LYS 17 HB3 0.00 0.03 0.06 -0.04 1.79 1.84 2k07A14 LYS 17 HG2 0.01 -0.02 0.12 -0.04 1.46 1.53 2k07A14 LYS 17 HG3 0.01 0.01 0.05 -0.04 1.46 1.48 2k07A14 LYS 17 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 2k07A14 LYS 17 HD3 -0.00 0.03 -0.16 -0.04 1.68 1.52 2k07A14 LYS 17 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 2k07A14 LYS 17 HE3 0.00 0.02 -0.04 -0.04 2.99 2.94 2k07A14 THR 18 H 0.01 0.04 0.08 -0.55 8.28 7.86 2k07A14 THR 18 HA 0.02 0.07 0.37 -0.75 4.39 4.09 2k07A14 THR 18 HB 0.03 0.01 0.05 -0.04 4.32 4.37 2k07A14 THR 18 HG23 0.06 -0.01 -0.07 -0.04 1.22 1.16 2k07A14 ASN 19 H 0.02 0.20 0.10 -0.55 8.53 8.30 2k07A14 ASN 19 HA 0.02 0.22 0.89 -0.75 4.76 5.13 2k07A14 ASN 19 HB2 -0.02 -0.02 0.03 -0.04 2.88 2.83 2k07A14 ASN 19 HB3 -0.01 0.01 0.25 -0.04 2.79 3.00 2k07A14 ASN 19 HD21 -0.01 -0.02 0.07 -0.04 7.03 7.03 2k07A14 ASN 19 HD22 -0.04 0.01 -0.06 -0.04 7.74 7.61 2k07A14 ALA 20 H 0.11 0.19 -0.11 -0.55 8.40 8.04 2k07A14 ALA 20 HA 0.08 0.22 0.86 -0.75 4.34 4.74 2k07A14 ALA 20 HB3 0.12 -0.04 0.02 -0.04 1.41 1.47 2k07A14 GLY 21 H 0.12 -0.00 0.20 -0.55 8.43 8.19 2k07A14 GLY 21 HA2 0.27 0.36 0.95 -0.51 4.01 5.08 2k07A14 GLY 21 HA3 0.04 0.17 0.41 -0.51 4.01 4.12 2k07A14 PRO 22 HA -0.93 0.07 0.27 -0.51 4.44 3.34 2k07A14 PRO 22 HB2 -0.39 -0.02 -0.00 -0.04 2.28 1.83 2k07A14 PRO 22 HB3 -0.85 0.03 0.09 -0.04 2.02 1.25 2k07A14 PRO 22 HG2 -0.43 0.09 -0.02 -0.04 2.03 1.62 2k07A14 PRO 22 HG3 -1.55 0.05 0.04 -0.04 2.03 0.53 2k07A14 PRO 22 HD2 -0.21 0.39 0.32 -0.04 3.68 4.14 2k07A14 PRO 22 HD3 -0.31 0.21 0.24 -0.04 3.65 3.75 2k07A14 ARG 23 H -0.11 0.09 -0.70 -0.55 8.46 7.19 2k07A14 ARG 23 HA -0.06 0.09 0.53 -0.75 4.34 4.15 2k07A14 ARG 23 HB2 -0.01 -0.05 0.05 -0.04 1.90 1.86 2k07A14 ARG 23 HB3 -0.01 -0.00 0.01 -0.04 1.80 1.76 2k07A14 ARG 23 HG2 -0.04 -0.01 0.02 -0.04 1.67 1.60 2k07A14 ARG 23 HG3 -0.05 0.10 0.03 -0.04 1.67 1.70 2k07A14 ARG 23 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.15 2k07A14 ARG 23 HD3 -0.02 -0.00 -0.03 -0.04 3.22 3.13 2k07A14 ASP 24 H 0.04 0.35 -0.08 -0.55 8.40 8.15 2k07A14 ASP 24 HA 0.05 0.13 0.81 -0.75 4.63 4.87 2k07A14 ASP 24 HB2 0.12 0.06 0.21 -0.04 2.71 3.06 2k07A14 ASP 24 HB3 0.09 -0.12 0.10 -0.04 2.70 2.72 2k07A14 ARG 25 H 0.06 0.30 0.11 -0.55 8.46 8.38 2k07A14 ARG 25 HA 0.14 0.17 0.20 -0.75 4.34 4.09 2k07A14 ARG 25 HB2 0.06 -0.07 0.14 -0.04 1.90 2.00 2k07A14 ARG 25 HB3 0.08 0.04 0.06 -0.04 1.80 1.94 2k07A14 ARG 25 HG2 0.01 0.13 0.04 -0.04 1.67 1.81 2k07A14 ARG 25 HG3 0.03 0.06 0.14 -0.04 1.67 1.85 2k07A14 ARG 25 HD2 0.03 -0.04 0.06 -0.04 3.22 3.23 2k07A14 ARG 25 HD3 0.03 0.00 0.04 -0.04 3.22 3.25 2k07A14 GLU 26 H 0.09 0.11 -0.05 -0.55 8.60 8.20 2k07A14 GLU 26 HA 0.10 0.15 0.49 -0.75 4.29 4.27 2k07A14 GLU 26 HB2 0.06 0.04 0.10 -0.04 2.09 2.25 2k07A14 GLU 26 HB3 0.06 -0.02 0.07 -0.04 1.99 2.06 2k07A14 GLU 26 HG2 0.05 -0.00 -0.16 -0.04 2.34 2.19 2k07A14 GLU 26 HG3 0.05 0.02 0.06 -0.04 2.34 2.43 2k07A14 LEU 27 H 0.12 0.05 -0.26 -0.55 8.37 7.73 2k07A14 LEU 27 HA 0.09 0.08 0.43 -0.75 4.35 4.19 2k07A14 LEU 27 HB2 0.13 0.05 0.08 -0.04 1.64 1.86 2k07A14 LEU 27 HB3 0.11 -0.00 -0.00 -0.04 1.64 1.71 2k07A14 LEU 27 HG 0.06 0.05 0.01 -0.04 1.64 1.73 2k07A14 LEU 27 HD13 0.05 0.01 -0.02 -0.04 0.93 0.93 2k07A14 LEU 27 HD23 0.06 -0.03 -0.00 -0.04 0.89 0.88 2k07A14 TRP 28 H 0.32 0.55 -0.31 -0.55 7.97 7.98 2k07A14 TRP 28 HA 0.08 0.04 0.37 -0.75 4.62 4.36 2k07A14 TRP 28 HB2 0.07 0.13 -0.06 -0.04 3.23 3.33 2k07A14 TRP 28 HB3 0.06 0.18 0.12 -0.04 3.23 3.55 2k07A14 TRP 28 HD1 0.06 0.02 -0.06 -0.04 7.22 7.21 2k07A14 TRP 28 HE1 0.08 0.13 -0.04 -0.04 10.20 10.33 2k07A14 TRP 28 HE3 0.12 -0.00 -0.32 -0.04 7.59 7.35 2k07A14 TRP 28 HZ2 0.15 0.23 0.02 -0.04 7.44 7.79 2k07A14 TRP 28 HZ3 0.37 0.13 -0.07 -0.04 7.13 7.52 2k07A14 TRP 28 HH2 0.22 -0.02 -0.04 -0.04 7.19 7.31 2k07A14 VAL 29 H 0.20 0.43 -0.14 -0.55 8.24 8.18 2k07A14 VAL 29 HA -0.06 0.04 0.41 -0.75 4.13 3.76 2k07A14 VAL 29 HB 0.06 0.15 0.15 -0.04 2.12 2.44 2k07A14 VAL 29 HG13 0.03 -0.01 -0.00 -0.04 0.97 0.94 2k07A14 VAL 29 HG23 0.12 0.09 0.12 -0.04 0.95 1.24 2k07A14 GLN 30 H 0.04 0.31 -0.43 -0.55 8.47 7.84 2k07A14 GLN 30 HA 0.01 0.04 0.53 -0.75 4.36 4.18 2k07A14 GLN 30 HB2 0.04 0.17 0.18 -0.04 2.15 2.49 2k07A14 GLN 30 HB3 0.02 -0.07 0.05 -0.04 2.02 1.98 2k07A14 GLN 30 HG2 0.03 -0.02 0.03 -0.04 2.40 2.40 2k07A14 GLN 30 HG3 0.04 0.21 0.06 -0.04 2.39 2.66 2k07A14 GLN 30 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 2k07A14 GLN 30 HE22 0.04 0.01 -0.09 -0.04 7.69 7.60 2k07A14 ARG 31 H -0.04 0.51 -0.14 -0.55 8.46 8.23 2k07A14 ARG 31 HA -0.05 -0.01 0.48 -0.75 4.34 4.02 2k07A14 ARG 31 HB2 0.02 0.03 0.11 -0.04 1.90 2.03 2k07A14 ARG 31 HB3 -0.39 0.09 0.09 -0.04 1.80 1.55 2k07A14 ARG 31 HG2 -0.08 -0.12 0.03 -0.04 1.67 1.46 2k07A14 ARG 31 HG3 0.01 0.15 0.10 -0.04 1.67 1.89 2k07A14 ARG 31 HD2 0.28 0.07 -0.04 -0.04 3.22 3.50 2k07A14 ARG 31 HD3 0.12 -0.06 -0.04 -0.04 3.22 3.20 2k07A14 LEU 32 H -0.34 0.62 -0.17 -0.55 8.37 7.93 2k07A14 LEU 32 HA -0.32 -0.01 0.39 -0.75 4.35 3.66 2k07A14 LEU 32 HB2 -0.16 0.18 0.19 -0.04 1.64 1.82 2k07A14 LEU 32 HB3 0.09 -0.02 -0.00 -0.04 1.64 1.66 2k07A14 LEU 32 HG -0.17 0.01 -0.01 -0.04 1.64 1.43 2k07A14 LEU 32 HD13 -0.10 -0.02 0.01 -0.04 0.93 0.78 2k07A14 LEU 32 HD23 -1.17 0.06 -0.05 -0.04 0.89 -0.32 2k07A14 LYS 33 H 0.01 0.45 -0.12 -0.55 8.42 8.21 2k07A14 LYS 33 HA 0.22 0.01 0.34 -0.75 4.32 4.13 2k07A14 LYS 33 HB2 0.05 -0.02 0.07 -0.04 1.87 1.93 2k07A14 LYS 33 HB3 0.05 0.02 0.14 -0.04 1.79 1.96 2k07A14 LYS 33 HG2 0.01 0.12 0.26 -0.04 1.46 1.81 2k07A14 LYS 33 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 2k07A14 LYS 33 HD2 0.02 -0.04 0.06 -0.04 1.69 1.68 2k07A14 LYS 33 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 2k07A14 LYS 33 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 2k07A14 LYS 33 HE3 0.02 0.07 -0.03 -0.04 2.99 3.01 2k07A14 GLU 34 H 0.00 0.44 -0.31 -0.55 8.60 8.19 2k07A14 GLU 34 HA 0.03 0.04 0.46 -0.75 4.29 4.06 2k07A14 GLU 34 HB2 -0.01 0.16 0.30 -0.04 2.09 2.49 2k07A14 GLU 34 HB3 0.00 -0.06 0.07 -0.04 1.99 1.97 2k07A14 GLU 34 HG2 0.01 0.13 0.12 -0.04 2.34 2.56 2k07A14 GLU 34 HG3 0.01 -0.19 0.11 -0.04 2.34 2.23 2k07A14 GLU 35 H -0.04 0.74 0.07 -0.55 8.60 8.83 2k07A14 GLU 35 HA -0.00 0.12 0.52 -0.75 4.29 4.17 2k07A14 GLU 35 HB2 -0.05 -0.25 0.13 -0.04 2.09 1.88 2k07A14 GLU 35 HB3 -0.02 0.08 0.12 -0.04 1.99 2.13 2k07A14 GLU 35 HG2 -0.14 0.38 0.16 -0.04 2.34 2.70 2k07A14 GLU 35 HG3 -0.20 -0.03 -0.06 -0.04 2.34 2.01 2k07A14 TYR 36 H 0.03 0.76 -0.05 -0.55 8.29 8.47 2k07A14 TYR 36 HA 0.10 -0.03 0.59 -0.75 4.56 4.47 2k07A14 TYR 36 HB2 0.02 0.13 0.17 -0.04 3.06 3.35 2k07A14 TYR 36 HB3 0.04 -0.03 -0.04 -0.04 2.98 2.91 2k07A14 TYR 36 HD2 0.07 -0.05 -0.16 -0.04 7.15 6.98 2k07A14 TYR 36 HE2 0.06 -0.01 -0.03 -0.04 6.85 6.83 2k07A14 GLN 37 H 0.13 0.56 -0.24 -0.55 8.47 8.37 2k07A14 GLN 37 HA 0.08 -0.02 0.46 -0.75 4.36 4.13 2k07A14 GLN 37 HB2 0.05 0.28 0.23 -0.04 2.15 2.67 2k07A14 GLN 37 HB3 0.04 -0.04 0.04 -0.04 2.02 2.02 2k07A14 GLN 37 HG2 0.07 0.20 0.16 -0.04 2.40 2.79 2k07A14 GLN 37 HG3 0.04 -0.05 0.06 -0.04 2.39 2.40 2k07A14 GLN 37 HE21 0.03 0.01 0.02 -0.04 6.97 6.99 2k07A14 GLN 37 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 2k07A14 SER 38 H 0.05 0.32 -0.22 -0.55 8.46 8.06 2k07A14 SER 38 HA 0.01 0.09 0.44 -0.75 4.49 4.28 2k07A14 SER 38 HB2 -0.02 0.10 0.03 -0.04 3.95 4.02 2k07A14 SER 38 HB3 -0.03 -0.03 0.18 -0.04 3.93 4.00 2k07A14 LEU 39 H 0.07 0.66 -0.14 -0.55 8.37 8.42 2k07A14 LEU 39 HA 0.13 -0.03 0.47 -0.75 4.35 4.16 2k07A14 LEU 39 HB2 0.23 0.20 0.28 -0.04 1.64 2.30 2k07A14 LEU 39 HB3 0.22 -0.05 0.02 -0.04 1.64 1.79 2k07A14 LEU 39 HG 0.02 0.12 0.06 -0.04 1.64 1.80 2k07A14 LEU 39 HD13 0.12 -0.02 -0.04 -0.04 0.93 0.94 2k07A14 LEU 39 HD23 0.04 -0.03 -0.07 -0.04 0.89 0.79 2k07A14 ILE 40 H 0.13 0.76 -0.03 -0.55 8.25 8.56 2k07A14 ILE 40 HA 0.08 -0.05 0.34 -0.75 4.18 3.80 2k07A14 ILE 40 HB 0.06 0.16 0.20 -0.04 1.89 2.27 2k07A14 ILE 40 HG12 0.05 -0.08 0.05 -0.04 1.49 1.47 2k07A14 ILE 40 HG13 0.12 0.38 0.09 -0.04 1.21 1.75 2k07A14 ILE 40 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 2k07A14 ILE 40 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 2k07A14 ARG 41 H 0.08 0.51 -0.24 -0.55 8.46 8.25 2k07A14 ARG 41 HA 0.05 -0.04 0.44 -0.75 4.34 4.04 2k07A14 ARG 41 HB2 0.06 0.10 0.24 -0.04 1.90 2.26 2k07A14 ARG 41 HB3 0.08 0.22 0.20 -0.04 1.80 2.26 2k07A14 ARG 41 HG2 0.04 -0.11 0.10 -0.04 1.67 1.66 2k07A14 ARG 41 HG3 0.05 0.01 0.07 -0.04 1.67 1.75 2k07A14 ARG 41 HD2 0.07 0.32 0.11 -0.04 3.22 3.67 2k07A14 ARG 41 HD3 0.05 -0.15 0.17 -0.04 3.22 3.24 2k07A14 TYR 42 H 0.19 0.40 -0.09 -0.55 8.29 8.24 2k07A14 TYR 42 HA 0.08 0.08 0.54 -0.75 4.56 4.50 2k07A14 TYR 42 HB2 0.06 0.07 0.13 -0.04 3.06 3.27 2k07A14 TYR 42 HB3 0.09 0.08 0.21 -0.04 2.98 3.32 2k07A14 TYR 42 HD2 0.19 0.04 -0.03 -0.04 7.15 7.31 2k07A14 TYR 42 HE2 0.40 -0.02 -0.04 -0.04 6.85 7.15 2k07A14 VAL 43 H 0.14 0.74 -0.04 -0.55 8.24 8.53 2k07A14 VAL 43 HA -0.12 -0.04 0.41 -0.75 4.13 3.62 2k07A14 VAL 43 HB 0.04 0.12 0.16 -0.04 2.12 2.40 2k07A14 VAL 43 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.79 2k07A14 VAL 43 HG23 0.10 0.06 -0.03 -0.04 0.95 1.03 2k07A14 GLU 44 H 0.01 0.77 -0.09 -0.55 8.60 8.74 2k07A14 GLU 44 HA -0.02 -0.04 0.44 -0.75 4.29 3.92 2k07A14 GLU 44 HB2 0.02 0.22 0.25 -0.04 2.09 2.53 2k07A14 GLU 44 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 2k07A14 GLU 44 HG2 0.00 -0.09 0.06 -0.04 2.34 2.27 2k07A14 GLU 44 HG3 0.02 0.32 0.08 -0.04 2.34 2.72 2k07A14 ASN 45 H -0.02 0.54 -0.09 -0.55 8.53 8.41 2k07A14 ASN 45 HA -0.01 0.00 0.37 -0.75 4.76 4.37 2k07A14 ASN 45 HB2 -0.04 0.08 0.19 -0.04 2.88 3.07 2k07A14 ASN 45 HB3 0.02 -0.06 0.05 -0.04 2.79 2.76 2k07A14 ASN 45 HD21 0.13 -0.07 0.05 -0.04 7.03 7.09 2k07A14 ASN 45 HD22 0.09 0.09 0.04 -0.04 7.74 7.92 2k07A14 ASN 46 H -0.21 0.72 -0.09 -0.55 8.53 8.39 2k07A14 ASN 46 HA -0.06 0.04 0.15 -0.75 4.76 4.14 2k07A14 ASN 46 HB2 -0.72 0.06 0.07 -0.04 2.88 2.25 2k07A14 ASN 46 HB3 -0.35 0.01 0.05 -0.04 2.79 2.45 2k07A14 ASN 46 HD21 0.56 0.14 0.01 -0.04 7.03 7.70 2k07A14 ASN 46 HD22 0.16 -0.01 -0.02 -0.04 7.74 7.84 2k07A14 LYS 47 H -0.09 0.71 -0.13 -0.55 8.42 8.36 2k07A14 LYS 47 HA -0.03 -0.05 0.62 -0.75 4.32 4.10 2k07A14 LYS 47 HB2 -0.04 0.16 0.19 -0.04 1.87 2.13 2k07A14 LYS 47 HB3 -0.03 -0.06 0.04 -0.04 1.79 1.70 2k07A14 LYS 47 HG2 -0.08 -0.09 0.07 -0.04 1.46 1.32 2k07A14 LYS 47 HG3 -0.09 0.16 0.11 -0.04 1.46 1.61 2k07A14 LYS 47 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.60 2k07A14 LYS 47 HD3 -0.06 -0.04 0.01 -0.04 1.68 1.55 2k07A14 LYS 47 HE2 -0.03 0.01 -0.11 -0.04 2.99 2.82 2k07A14 LYS 47 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 2k07A14 ASN 48 H -0.03 0.56 -0.05 -0.55 8.53 8.46 2k07A14 ASN 48 HA -0.01 0.02 0.46 -0.75 4.76 4.49 2k07A14 ASN 48 HB2 -0.01 0.19 0.16 -0.04 2.88 3.17 2k07A14 ASN 48 HB3 -0.00 -0.06 0.10 -0.04 2.79 2.78 2k07A14 ASN 48 HD21 -0.01 0.73 0.22 -0.04 7.03 7.93 2k07A14 ASN 48 HD22 -0.01 -0.12 0.06 -0.04 7.74 7.63 2k07A14 ALA 49 H -0.01 0.26 -0.53 -0.55 8.40 7.57 2k07A14 ALA 49 HA 0.00 0.07 0.60 -0.75 4.34 4.25 2k07A14 ALA 49 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 2k07A14 ASP 50 H -0.00 0.38 -0.62 -0.55 8.40 7.61 2k07A14 ASP 50 HA -0.00 0.03 0.34 -0.75 4.63 4.25 2k07A14 ASP 50 HB2 -0.01 0.01 -0.15 -0.04 2.71 2.52 2k07A14 ASP 50 HB3 -0.02 0.16 0.06 -0.04 2.70 2.86 2k07A14 ASN 51 H 0.04 0.42 -0.08 -0.55 8.53 8.36 2k07A14 ASN 51 HA 0.10 0.20 0.79 -0.75 4.76 5.09 2k07A14 ASN 51 HB2 0.06 0.16 -0.28 -0.04 2.88 2.77 2k07A14 ASN 51 HB3 0.13 -0.02 0.01 -0.04 2.79 2.87 2k07A14 ASN 51 HD21 0.01 -0.06 0.02 -0.04 7.03 6.96 2k07A14 ASN 51 HD22 0.02 0.10 -0.00 -0.04 7.74 7.81 2k07A14 ASP 52 H 0.07 0.11 -0.08 -0.55 8.40 7.96 2k07A14 ASP 52 HA 0.04 0.01 0.52 -0.75 4.63 4.45 2k07A14 ASP 52 HB2 -0.09 0.03 0.07 -0.04 2.71 2.67 2k07A14 ASP 52 HB3 -0.05 0.00 0.06 -0.04 2.70 2.67 2k07A14 TRP 53 H 0.08 0.16 0.28 -0.55 7.97 7.94 2k07A14 TRP 53 HA 0.32 0.21 0.72 -0.75 4.62 5.11 2k07A14 TRP 53 HB2 0.32 0.08 0.24 -0.04 3.23 3.83 2k07A14 TRP 53 HB3 0.22 0.05 0.02 -0.04 3.23 3.48 2k07A14 TRP 53 HD1 0.25 0.48 0.22 -0.04 7.22 8.13 2k07A14 TRP 53 HE1 0.50 -0.01 0.00 -0.04 10.20 10.65 2k07A14 TRP 53 HE3 0.31 -0.01 -0.04 -0.04 7.59 7.81 2k07A14 TRP 53 HZ2 0.04 -0.01 -0.07 -0.04 7.44 7.36 2k07A14 TRP 53 HZ3 0.09 -0.04 -0.11 -0.04 7.13 7.03 2k07A14 TRP 53 HH2 -0.09 0.01 -0.10 -0.04 7.19 6.97 2k07A14 PHE 54 H -0.25 0.18 -0.08 -0.55 8.34 7.63 2k07A14 PHE 54 HA -0.19 0.12 0.79 -0.75 4.62 4.59 2k07A14 PHE 54 HB2 -0.32 0.05 0.04 -0.04 3.15 2.87 2k07A14 PHE 54 HB3 -0.77 0.08 -0.22 -0.04 3.06 2.11 2k07A14 PHE 54 HD2 -1.30 -0.03 -0.25 -0.04 7.28 5.66 2k07A14 PHE 54 HE2 -0.07 0.01 -0.08 -0.04 7.38 7.20 2k07A14 PHE 54 HZ 0.16 0.02 -0.07 -0.04 7.32 7.39 2k07A14 ARG 55 H -0.18 0.89 0.35 -0.55 8.46 8.97 2k07A14 ARG 55 HA -0.19 0.14 0.74 -0.75 4.34 4.27 2k07A14 ARG 55 HB2 -0.38 -0.11 0.20 -0.04 1.90 1.56 2k07A14 ARG 55 HB3 -0.11 0.01 0.01 -0.04 1.80 1.67 2k07A14 ARG 55 HG2 -0.10 0.01 -0.31 -0.04 1.67 1.22 2k07A14 ARG 55 HG3 0.05 -0.02 -0.05 -0.04 1.67 1.62 2k07A14 ARG 55 HD2 -0.11 0.19 0.19 -0.04 3.22 3.45 2k07A14 ARG 55 HD3 0.12 -0.00 -0.01 -0.04 3.22 3.28 2k07A14 LEU 56 H 0.03 0.23 0.08 -0.55 8.37 8.16 2k07A14 LEU 56 HA 0.06 0.26 0.97 -0.75 4.35 4.88 2k07A14 LEU 56 HB2 0.35 -0.02 0.03 -0.04 1.64 1.96 2k07A14 LEU 56 HB3 0.47 0.01 -0.11 -0.04 1.64 1.97 2k07A14 LEU 56 HG 0.39 -0.05 -0.39 -0.04 1.64 1.55 2k07A14 LEU 56 HD13 0.11 -0.01 -0.14 -0.04 0.93 0.85 2k07A14 LEU 56 HD23 0.21 0.04 -0.22 -0.04 0.89 0.88 2k07A14 GLU 57 H -0.28 0.89 0.41 -0.55 8.60 9.08 2k07A14 GLU 57 HA -0.26 0.17 1.00 -0.75 4.29 4.44 2k07A14 GLU 57 HB2 -0.97 0.01 0.05 -0.04 2.09 1.14 2k07A14 GLU 57 HB3 -0.38 0.03 0.09 -0.04 1.99 1.68 2k07A14 GLU 57 HG2 -0.15 -0.04 -0.18 -0.04 2.34 1.93 2k07A14 GLU 57 HG3 -0.07 -0.01 -0.05 -0.04 2.34 2.17 2k07A14 SER 58 H -0.48 0.18 0.20 -0.55 8.46 7.81 2k07A14 SER 58 HA -1.05 0.19 1.04 -0.75 4.49 3.92 2k07A14 SER 58 HB2 -0.50 0.03 0.06 -0.04 3.95 3.51 2k07A14 SER 58 HB3 -1.00 -0.03 0.10 -0.04 3.93 2.96 2k07A14 ASN 59 H -0.31 0.40 0.31 -0.55 8.53 8.38 2k07A14 ASN 59 HA 0.08 0.22 0.76 -0.75 4.76 5.07 2k07A14 ASN 59 HB2 0.04 -0.03 0.21 -0.04 2.88 3.06 2k07A14 ASN 59 HB3 0.18 0.17 0.17 -0.04 2.79 3.26 2k07A14 ASN 59 HD21 0.01 0.15 0.05 -0.04 7.03 7.20 2k07A14 ASN 59 HD22 0.02 -0.03 0.04 -0.04 7.74 7.73 2k07A14 LYS 60 H 0.00 0.18 0.18 -0.55 8.42 8.23 2k07A14 LYS 60 HA -0.02 0.16 0.30 -0.75 4.32 4.00 2k07A14 LYS 60 HB2 0.00 0.06 0.09 -0.04 1.87 1.98 2k07A14 LYS 60 HB3 -0.00 0.04 0.14 -0.04 1.79 1.92 2k07A14 LYS 60 HG2 0.00 -0.09 0.12 -0.04 1.46 1.45 2k07A14 LYS 60 HG3 0.01 0.04 -0.13 -0.04 1.46 1.33 2k07A14 LYS 60 HD2 -0.00 0.02 0.04 -0.04 1.69 1.70 2k07A14 LYS 60 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 2k07A14 LYS 60 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 2k07A14 LYS 60 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 2k07A14 GLU 61 H 0.01 -0.07 -0.35 -0.55 8.60 7.64 2k07A14 GLU 61 HA 0.08 0.24 0.63 -0.75 4.29 4.48 2k07A14 GLU 61 HB2 0.04 -0.17 0.03 -0.04 2.09 1.95 2k07A14 GLU 61 HB3 0.06 0.10 0.06 -0.04 1.99 2.17 2k07A14 GLU 61 HG2 0.02 -0.11 -0.01 -0.04 2.34 2.20 2k07A14 GLU 61 HG3 0.01 0.04 0.00 -0.04 2.34 2.36 2k07A14 GLY 62 H -0.03 0.18 -0.27 -0.55 8.43 7.76 2k07A14 GLY 62 HA2 -0.17 0.03 0.27 -0.51 4.01 3.64 2k07A14 GLY 62 HA3 0.20 0.18 0.54 -0.51 4.01 4.41 2k07A14 THR 63 H 0.07 -0.10 -0.21 -0.55 8.28 7.50 2k07A14 THR 63 HA 0.19 0.27 0.64 -0.75 4.39 4.74 2k07A14 THR 63 HB 0.02 0.01 0.05 -0.04 4.32 4.35 2k07A14 THR 63 HG23 -0.00 0.06 -0.11 -0.04 1.22 1.13 2k07A14 ARG 64 H 0.00 -0.06 0.00 -0.55 8.46 7.85 2k07A14 ARG 64 HA 0.05 0.32 0.96 -0.75 4.34 4.91 2k07A14 ARG 64 HB2 0.04 -0.15 0.07 -0.04 1.90 1.81 2k07A14 ARG 64 HB3 0.07 0.08 -0.07 -0.04 1.80 1.84 2k07A14 ARG 64 HG2 0.02 0.07 -0.01 -0.04 1.67 1.71 2k07A14 ARG 64 HG3 0.02 -0.05 -0.30 -0.04 1.67 1.30 2k07A14 ARG 64 HD2 -0.01 -0.05 -0.06 -0.04 3.22 3.05 2k07A14 ARG 64 HD3 -0.01 0.03 -0.08 -0.04 3.22 3.12 2k07A14 TRP 65 H -0.17 0.62 0.26 -0.55 7.97 8.13 2k07A14 TRP 65 HA -0.34 0.26 1.14 -0.75 4.62 4.91 2k07A14 TRP 65 HB2 -1.66 -0.00 0.05 -0.04 3.23 1.58 2k07A14 TRP 65 HB3 -0.44 0.03 -0.03 -0.04 3.23 2.75 2k07A14 TRP 65 HD1 -0.22 -0.04 -0.39 -0.04 7.22 6.53 2k07A14 TRP 65 HE1 -0.02 0.18 -0.13 -0.04 10.20 10.19 2k07A14 TRP 65 HE3 -0.08 0.01 -0.23 -0.04 7.59 7.26 2k07A14 TRP 65 HZ2 -0.32 0.02 -0.04 -0.04 7.44 7.05 2k07A14 TRP 65 HZ3 0.03 0.04 -0.14 -0.04 7.13 7.03 2k07A14 TRP 65 HH2 -0.48 0.00 -0.06 -0.04 7.19 6.61 2k07A14 PHE 66 H -0.55 0.70 0.40 -0.55 8.34 8.34 2k07A14 PHE 66 HA -0.02 0.25 0.95 -0.75 4.62 5.04 2k07A14 PHE 66 HB2 -0.03 0.04 0.15 -0.04 3.15 3.28 2k07A14 PHE 66 HB3 -0.06 -0.03 -0.08 -0.04 3.06 2.85 2k07A14 PHE 66 HD2 -0.08 -0.01 -0.28 -0.04 7.28 6.87 2k07A14 PHE 66 HE2 -0.09 -0.05 -0.15 -0.04 7.38 7.05 2k07A14 PHE 66 HZ -0.08 0.01 -0.15 -0.04 7.32 7.05 2k07A14 GLY 67 H 0.17 0.64 0.44 -0.55 8.43 9.14 2k07A14 GLY 67 HA2 0.07 -0.04 0.34 -0.51 4.01 3.87 2k07A14 GLY 67 HA3 -0.01 0.40 0.83 -0.51 4.01 4.72 2k07A14 LYS 68 H -0.19 0.33 0.35 -0.55 8.42 8.35 2k07A14 LYS 68 HA -0.11 0.19 1.10 -0.75 4.32 4.75 2k07A14 LYS 68 HB2 -0.78 -0.03 0.05 -0.04 1.87 1.08 2k07A14 LYS 68 HB3 -0.94 0.05 -0.15 -0.04 1.79 0.71 2k07A14 LYS 68 HG2 -0.09 0.01 -0.10 -0.04 1.46 1.24 2k07A14 LYS 68 HG3 -0.10 -0.04 -0.18 -0.04 1.46 1.09 2k07A14 LYS 68 HD2 0.06 -0.00 -0.09 -0.04 1.69 1.62 2k07A14 LYS 68 HD3 -0.01 0.02 -0.12 -0.04 1.68 1.52 2k07A14 LYS 68 HE2 0.08 -0.01 -0.10 -0.04 2.99 2.92 2k07A14 LYS 68 HE3 0.10 -0.01 -0.07 -0.04 2.99 2.96 2k07A14 CYS 69 H -0.01 0.78 0.36 -0.55 8.50 9.08 2k07A14 CYS 69 HA 0.08 0.15 1.09 -0.75 4.58 5.14 2k07A14 CYS 69 HB2 0.21 -0.05 0.04 -0.04 2.97 3.13 2k07A14 CYS 69 HB3 0.36 -0.03 0.20 -0.04 2.97 3.46 2k07A14 TRP 70 H 0.39 0.66 0.09 -0.55 7.97 8.57 2k07A14 TRP 70 HA 0.23 0.11 0.89 -0.75 4.62 5.11 2k07A14 TRP 70 HB2 0.19 0.03 -0.04 -0.04 3.23 3.37 2k07A14 TRP 70 HB3 0.15 0.02 -0.15 -0.04 3.23 3.20 2k07A14 TRP 70 HD1 0.09 0.03 -0.16 -0.04 7.22 7.14 2k07A14 TRP 70 HE1 0.05 -0.02 -0.13 -0.04 10.20 10.06 2k07A14 TRP 70 HE3 0.05 0.09 -0.24 -0.04 7.59 7.45 2k07A14 TRP 70 HZ2 0.04 -0.01 -0.09 -0.04 7.44 7.33 2k07A14 TRP 70 HZ3 -0.02 0.02 -0.15 -0.04 7.13 6.95 2k07A14 TRP 70 HH2 0.01 -0.01 -0.08 -0.04 7.19 7.07 2k07A14 TYR 71 H 0.53 0.56 0.22 -0.55 8.29 9.06 2k07A14 TYR 71 HA 0.33 0.19 1.00 -0.75 4.56 5.33 2k07A14 TYR 71 HB2 0.46 -0.01 -0.07 -0.04 3.06 3.40 2k07A14 TYR 71 HB3 0.45 -0.02 0.15 -0.04 2.98 3.52 2k07A14 TYR 71 HD2 0.26 -0.02 -0.16 -0.04 7.15 7.20 2k07A14 TYR 71 HE2 0.03 -0.03 -0.09 -0.04 6.85 6.72 2k07A14 ILE 72 H -0.12 0.23 0.06 -0.55 8.25 7.87 2k07A14 ILE 72 HA 0.01 0.28 0.99 -0.75 4.18 4.70 2k07A14 ILE 72 HB -0.07 0.00 0.07 -0.04 1.89 1.85 2k07A14 ILE 72 HG12 0.04 -0.07 -0.26 -0.04 1.49 1.15 2k07A14 ILE 72 HG13 -0.04 0.03 -0.12 -0.04 1.21 1.03 2k07A14 ILE 72 HG23 -0.07 0.00 -0.34 -0.04 0.93 0.49 2k07A14 ILE 72 HD13 -0.06 0.01 -0.19 -0.04 0.88 0.59 2k07A14 HIS 73 H 0.06 0.81 0.20 -0.55 8.41 8.94 2k07A14 HIS 73 HA 0.00 0.16 0.95 -0.75 4.63 4.98 2k07A14 HIS 73 HB2 0.52 0.01 -0.21 -0.04 3.26 3.55 2k07A14 HIS 73 HB3 0.36 -0.01 0.08 -0.04 3.20 3.59 2k07A14 HIS 73 HD2 0.25 -0.02 -0.09 -0.04 6.97 7.06 2k07A14 HIS 73 HE1 0.12 0.01 -0.00 -0.04 7.75 7.83 2k07A14 ASP 74 H -0.23 0.22 0.05 -0.55 8.40 7.89 2k07A14 ASP 74 HA -0.13 0.05 0.39 -0.75 4.63 4.18 2k07A14 ASP 74 HB2 -0.06 0.13 0.23 -0.04 2.71 2.97 2k07A14 ASP 74 HB3 -0.06 0.04 0.11 -0.04 2.70 2.75 2k07A14 LEU 75 H -0.03 0.25 0.40 -0.55 8.37 8.45 2k07A14 LEU 75 HA -0.02 0.16 0.69 -0.75 4.35 4.42 2k07A14 LEU 75 HB2 -0.02 -0.02 0.05 -0.04 1.64 1.61 2k07A14 LEU 75 HB3 -0.01 0.02 0.16 -0.04 1.64 1.78 2k07A14 LEU 75 HG 0.02 -0.01 0.00 -0.04 1.64 1.61 2k07A14 LEU 75 HD13 0.07 0.07 0.09 -0.04 0.93 1.12 2k07A14 LEU 75 HD23 -0.01 -0.06 -0.32 -0.04 0.89 0.47 2k07A14 LEU 76 H -0.04 0.45 0.18 -0.55 8.37 8.41 2k07A14 LEU 76 HA -0.12 0.28 0.73 -0.75 4.35 4.49 2k07A14 LEU 76 HB2 -0.22 0.00 0.10 -0.04 1.64 1.48 2k07A14 LEU 76 HB3 -0.32 0.13 0.03 -0.04 1.64 1.43 2k07A14 LEU 76 HG -0.01 -0.15 0.01 -0.04 1.64 1.46 2k07A14 LEU 76 HD13 0.14 -0.02 -0.04 -0.04 0.93 0.97 2k07A14 LEU 76 HD23 -0.02 0.06 -0.30 -0.04 0.89 0.59 2k07A14 LYS 77 H -0.20 0.27 0.15 -0.55 8.42 8.08 2k07A14 LYS 77 HA -0.08 0.25 1.01 -0.75 4.32 4.75 2k07A14 LYS 77 HB2 -0.09 0.03 -0.08 -0.04 1.87 1.69 2k07A14 LYS 77 HB3 -0.08 -0.04 0.08 -0.04 1.79 1.72 2k07A14 LYS 77 HG2 0.06 -0.08 -0.37 -0.04 1.46 1.03 2k07A14 LYS 77 HG3 0.08 0.04 -0.23 -0.04 1.46 1.31 2k07A14 LYS 77 HD2 -0.24 -0.04 -0.15 -0.04 1.69 1.21 2k07A14 LYS 77 HD3 -0.25 0.04 -0.13 -0.04 1.68 1.29 2k07A14 LYS 77 HE2 -0.19 -0.00 -0.07 -0.04 2.99 2.69 2k07A14 LYS 77 HE3 -0.10 0.03 -0.05 -0.04 2.99 2.82 2k07A14 TYR 78 H 0.11 0.83 0.29 -0.55 8.29 8.97 2k07A14 TYR 78 HA -0.05 0.13 1.01 -0.75 4.56 4.89 2k07A14 TYR 78 HB2 0.22 0.01 0.15 -0.04 3.06 3.39 2k07A14 TYR 78 HB3 -0.22 0.01 -0.00 -0.04 2.98 2.73 2k07A14 TYR 78 HD2 0.16 0.01 -0.02 -0.04 7.15 7.26 2k07A14 TYR 78 HE2 0.19 -0.02 0.03 -0.04 6.85 7.00 2k07A14 GLU 79 H -0.04 0.18 0.13 -0.55 8.60 8.32 2k07A14 GLU 79 HA 0.15 0.27 0.90 -0.75 4.29 4.86 2k07A14 GLU 79 HB2 0.08 -0.02 0.06 -0.04 2.09 2.17 2k07A14 GLU 79 HB3 0.18 -0.02 -0.04 -0.04 1.99 2.07 2k07A14 GLU 79 HG2 0.61 0.02 -0.21 -0.04 2.34 2.72 2k07A14 GLU 79 HG3 0.17 0.04 -0.15 -0.04 2.34 2.36 2k07A14 PHE 80 H 0.13 0.69 0.32 -0.55 8.34 8.92 2k07A14 PHE 80 HA 0.10 0.12 0.93 -0.75 4.62 5.02 2k07A14 PHE 80 HB2 0.14 -0.01 0.14 -0.04 3.15 3.38 2k07A14 PHE 80 HB3 0.11 -0.02 -0.00 -0.04 3.06 3.11 2k07A14 PHE 80 HD2 0.14 0.00 -0.08 -0.04 7.28 7.30 2k07A14 PHE 80 HE2 0.05 0.02 -0.11 -0.04 7.38 7.29 2k07A14 PHE 80 HZ -0.08 -0.01 -0.11 -0.04 7.32 7.08 2k07A14 ASP 81 H 0.15 0.14 0.14 -0.55 8.40 8.28 2k07A14 ASP 81 HA 0.06 0.17 0.95 -0.75 4.63 5.06 2k07A14 ASP 81 HB2 0.07 0.08 0.09 -0.04 2.71 2.91 2k07A14 ASP 81 HB3 0.06 -0.01 0.11 -0.04 2.70 2.82 2k07A14 ILE 82 H 0.10 0.71 0.45 -0.55 8.25 8.95 2k07A14 ILE 82 HA 0.12 0.24 1.12 -0.75 4.18 4.91 2k07A14 ILE 82 HB 0.17 0.00 -0.03 -0.04 1.89 1.99 2k07A14 ILE 82 HG12 0.10 0.03 -0.19 -0.04 1.49 1.38 2k07A14 ILE 82 HG13 0.16 -0.08 -0.19 -0.04 1.21 1.06 2k07A14 ILE 82 HG23 0.13 0.01 -0.24 -0.04 0.93 0.79 2k07A14 ILE 82 HD13 0.11 0.00 -0.22 -0.04 0.88 0.73 2k07A14 GLU 83 H 0.15 0.68 0.39 -0.55 8.60 9.28 2k07A14 GLU 83 HA 0.12 0.23 0.83 -0.75 4.29 4.72 2k07A14 GLU 83 HB2 0.06 -0.02 0.05 -0.04 2.09 2.14 2k07A14 GLU 83 HB3 0.10 0.03 0.04 -0.04 1.99 2.11 2k07A14 GLU 83 HG2 0.08 -0.02 -0.09 -0.04 2.34 2.27 2k07A14 GLU 83 HG3 0.06 -0.00 0.02 -0.04 2.34 2.38 2k07A14 PHE 84 H -0.17 0.67 0.36 -0.55 8.34 8.64 2k07A14 PHE 84 HA -0.01 0.10 0.67 -0.75 4.62 4.63 2k07A14 PHE 84 HB2 -0.08 0.13 -0.09 -0.04 3.15 3.07 2k07A14 PHE 84 HB3 -0.06 -0.11 0.00 -0.04 3.06 2.85 2k07A14 PHE 84 HD2 -0.06 0.06 -0.33 -0.04 7.28 6.91 2k07A14 PHE 84 HE2 -0.26 -0.00 -0.17 -0.04 7.38 6.91 2k07A14 PHE 84 HZ -0.36 -0.02 -0.12 -0.04 7.32 6.77 2k07A14 ASP 85 H 0.11 0.19 0.17 -0.55 8.40 8.33 2k07A14 ASP 85 HA 0.04 0.18 0.94 -0.75 4.63 5.04 2k07A14 ASP 85 HB2 0.01 0.03 0.03 -0.04 2.71 2.74 2k07A14 ASP 85 HB3 0.02 -0.02 0.07 -0.04 2.70 2.72 2k07A14 ILE 86 H 0.05 0.61 0.26 -0.55 8.25 8.62 2k07A14 ILE 86 HA -0.04 0.16 0.90 -0.75 4.18 4.45 2k07A14 ILE 86 HB 0.11 -0.04 0.28 -0.04 1.89 2.20 2k07A14 ILE 86 HG12 0.26 -0.04 -0.35 -0.04 1.49 1.32 2k07A14 ILE 86 HG13 0.42 0.11 -0.08 -0.04 1.21 1.62 2k07A14 ILE 86 HG23 -0.03 0.02 -0.03 -0.04 0.93 0.85 2k07A14 ILE 86 HD13 -0.21 0.01 -0.15 -0.04 0.88 0.49 2k07A14 PRO 87 HA -0.02 0.01 0.36 -0.51 4.44 4.28 2k07A14 PRO 87 HB2 0.04 0.02 -0.13 -0.04 2.28 2.17 2k07A14 PRO 87 HB3 -0.01 0.00 0.03 -0.04 2.02 2.01 2k07A14 PRO 87 HG2 -0.01 0.17 -0.12 -0.04 2.03 2.02 2k07A14 PRO 87 HG3 -0.02 0.01 0.01 -0.04 2.03 1.99 2k07A14 PRO 87 HD2 0.00 0.11 0.17 -0.04 3.68 3.91 2k07A14 PRO 87 HD3 0.00 0.44 -0.10 -0.04 3.65 3.96 2k07A14 ILE 88 H -0.04 0.15 0.17 -0.55 8.25 7.98 2k07A14 ILE 88 HA -0.13 0.12 0.40 -0.75 4.18 3.81 2k07A14 ILE 88 HB -0.04 -0.01 0.08 -0.04 1.89 1.88 2k07A14 ILE 88 HG12 -0.06 -0.04 0.13 -0.04 1.49 1.48 2k07A14 ILE 88 HG13 -0.06 0.03 0.04 -0.04 1.21 1.18 2k07A14 ILE 88 HG23 -0.07 0.00 -0.04 -0.04 0.93 0.79 2k07A14 ILE 88 HD13 -0.12 0.03 0.00 -0.04 0.88 0.75 2k07A14 THR 89 H 0.01 0.02 -0.42 -0.55 8.28 7.34 2k07A14 THR 89 HA 0.02 0.17 0.55 -0.75 4.39 4.38 2k07A14 THR 89 HB 0.03 0.02 -0.04 -0.04 4.32 4.29 2k07A14 THR 89 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 2k07A14 TYR 90 H 0.14 0.44 -0.58 -0.55 8.29 7.73 2k07A14 TYR 90 HA 0.10 0.14 0.50 -0.75 4.56 4.55 2k07A14 TYR 90 HB2 0.07 -0.00 0.03 -0.04 3.06 3.12 2k07A14 TYR 90 HB3 0.08 0.04 0.05 -0.04 2.98 3.11 2k07A14 TYR 90 HD2 0.39 0.05 -0.04 -0.04 7.15 7.51 2k07A14 TYR 90 HE2 0.16 -0.03 -0.05 -0.04 6.85 6.88 2k07A14 PRO 91 HA -0.17 0.09 0.23 -0.51 4.44 4.08 2k07A14 PRO 91 HB2 0.07 0.03 -0.02 -0.04 2.28 2.32 2k07A14 PRO 91 HB3 -1.02 -0.02 -0.01 -0.04 2.02 0.93 2k07A14 PRO 91 HG2 -0.10 0.02 -0.12 -0.04 2.03 1.79 2k07A14 PRO 91 HG3 -0.21 0.06 0.01 -0.04 2.03 1.85 2k07A14 PRO 91 HD2 -0.04 0.03 0.03 -0.04 3.68 3.66 2k07A14 PRO 91 HD3 -0.09 0.31 0.17 -0.04 3.65 3.99 2k07A14 THR 92 H 0.04 0.21 -0.24 -0.55 8.28 7.75 2k07A14 THR 92 HA 0.10 0.04 0.38 -0.75 4.39 4.15 2k07A14 THR 92 HB 0.05 0.09 0.06 -0.04 4.32 4.48 2k07A14 THR 92 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.17 2k07A14 THR 93 H 0.10 0.58 -0.24 -0.55 8.28 8.17 2k07A14 THR 93 HA 0.02 0.15 0.77 -0.75 4.39 4.58 2k07A14 THR 93 HB 0.03 -0.13 -0.12 -0.04 4.32 4.05 2k07A14 THR 93 HG23 -0.04 0.04 -0.11 -0.04 1.22 1.06 2k07A14 ALA 94 H -0.26 0.10 -0.01 -0.55 8.40 7.68 2k07A14 ALA 94 HA -0.30 0.10 0.28 -0.75 4.34 3.67 2k07A14 ALA 94 HB3 -0.92 0.01 -0.01 -0.04 1.41 0.44 2k07A14 PRO 95 HA -0.08 0.04 0.53 -0.51 4.44 4.42 2k07A14 PRO 95 HB2 -0.22 -0.06 -0.02 -0.04 2.28 1.93 2k07A14 PRO 95 HB3 -0.02 0.30 0.17 -0.04 2.02 2.43 2k07A14 PRO 95 HG2 -0.19 -0.02 0.04 -0.04 2.03 1.81 2k07A14 PRO 95 HG3 -0.13 0.05 0.09 -0.04 2.03 2.00 2k07A14 PRO 95 HD2 -0.29 0.06 0.15 -0.04 3.68 3.56 2k07A14 PRO 95 HD3 0.09 0.14 0.19 -0.04 3.65 4.03 2k07A14 GLU 96 H -0.12 0.14 0.16 -0.55 8.60 8.23 2k07A14 GLU 96 HA -0.26 0.07 0.56 -0.75 4.29 3.91 2k07A14 GLU 96 HB2 -0.14 -0.05 0.20 -0.04 2.09 2.06 2k07A14 GLU 96 HB3 -0.22 0.03 0.04 -0.04 1.99 1.80 2k07A14 GLU 96 HG2 -0.23 0.04 -0.01 -0.04 2.34 2.09 2k07A14 GLU 96 HG3 -0.16 0.05 0.07 -0.04 2.34 2.26 2k07A14 ILE 97 H -0.34 0.19 0.21 -0.55 8.25 7.76 2k07A14 ILE 97 HA -0.09 0.04 0.47 -0.75 4.18 3.85 2k07A14 ILE 97 HB -0.41 -0.05 0.07 -0.04 1.89 1.45 2k07A14 ILE 97 HG12 -1.05 -0.01 -0.09 -0.04 1.49 0.31 2k07A14 ILE 97 HG13 -0.55 0.16 0.06 -0.04 1.21 0.84 2k07A14 ILE 97 HG23 -0.16 0.00 -0.18 -0.04 0.93 0.55 2k07A14 ILE 97 HD13 -0.53 -0.01 -0.06 -0.04 0.88 0.23 2k07A14 ALA 98 H 0.07 0.43 0.38 -0.55 8.40 8.74 2k07A14 ALA 98 HA -0.05 0.35 1.08 -0.75 4.34 4.98 2k07A14 ALA 98 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 2k07A14 VAL 99 H 0.00 0.45 0.13 -0.55 8.24 8.27 2k07A14 VAL 99 HA 0.08 0.30 1.10 -0.75 4.13 4.86 2k07A14 VAL 99 HB 0.09 -0.02 0.15 -0.04 2.12 2.30 2k07A14 VAL 99 HG13 0.13 -0.04 -0.02 -0.04 0.97 1.00 2k07A14 VAL 99 HG23 0.01 0.02 -0.20 -0.04 0.95 0.74 2k07A14 PRO 100 HA 0.05 0.07 0.36 -0.51 4.44 4.40 2k07A14 PRO 100 HB2 0.06 0.03 0.00 -0.04 2.28 2.33 2k07A14 PRO 100 HB3 0.04 0.04 0.08 -0.04 2.02 2.15 2k07A14 PRO 100 HG2 0.05 0.03 -0.01 -0.04 2.03 2.06 2k07A14 PRO 100 HG3 0.04 0.03 -0.00 -0.04 2.03 2.06 2k07A14 PRO 100 HD2 0.09 0.37 0.21 -0.04 3.68 4.31 2k07A14 PRO 100 HD3 0.07 0.26 -0.18 -0.04 3.65 3.75 2k07A14 GLU 101 H 0.12 0.19 -0.24 -0.55 8.60 8.12 2k07A14 GLU 101 HA 0.10 0.12 0.48 -0.75 4.29 4.24 2k07A14 GLU 101 HB2 0.16 -0.08 0.18 -0.04 2.09 2.32 2k07A14 GLU 101 HB3 0.30 -0.02 0.10 -0.04 1.99 2.33 2k07A14 GLU 101 HG2 0.24 0.10 0.10 -0.04 2.34 2.75 2k07A14 GLU 101 HG3 0.27 0.03 -0.14 -0.04 2.34 2.45 2k07A14 LEU 102 H 0.12 0.25 -0.22 -0.55 8.37 7.97 2k07A14 LEU 102 HA 0.08 0.17 0.52 -0.75 4.35 4.36 2k07A14 LEU 102 HB2 0.12 0.07 0.04 -0.04 1.64 1.84 2k07A14 LEU 102 HB3 0.08 -0.04 0.07 -0.04 1.64 1.70 2k07A14 LEU 102 HG 0.06 -0.07 -0.07 -0.04 1.64 1.52 2k07A14 LEU 102 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.79 2k07A14 LEU 102 HD23 -0.03 0.03 -0.15 -0.04 0.89 0.70 2k07A14 ASP 103 H 0.07 0.22 -0.62 -0.55 8.40 7.52 2k07A14 ASP 103 HA 0.05 -0.10 0.46 -0.75 4.63 4.28 2k07A14 ASP 103 HB2 0.04 -0.08 0.08 -0.04 2.71 2.71 2k07A14 ASP 103 HB3 0.04 0.35 0.23 -0.04 2.70 3.28 2k07A14 GLY 104 H 0.04 0.16 0.23 -0.55 8.43 8.31 2k07A14 GLY 104 HA2 0.02 -0.02 0.31 -0.51 4.01 3.82 2k07A14 GLY 104 HA3 0.02 0.20 0.65 -0.51 4.01 4.36 2k07A14 LYS 105 H 0.03 0.26 -0.75 -0.55 8.42 7.40 2k07A14 LYS 105 HA 0.00 0.10 0.36 -0.75 4.32 4.03 2k07A14 LYS 105 HB2 0.02 -0.01 -0.02 -0.04 1.87 1.83 2k07A14 LYS 105 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.74 2k07A14 LYS 105 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 2k07A14 LYS 105 HG3 0.03 0.06 -0.13 -0.04 1.46 1.37 2k07A14 LYS 105 HD2 0.06 0.26 0.09 -0.04 1.69 2.07 2k07A14 LYS 105 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.58 2k07A14 LYS 105 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 2k07A14 LYS 105 HE3 0.04 0.03 0.05 -0.04 2.99 3.07 2k07A14 THR 106 H 0.02 0.15 -0.21 -0.55 8.28 7.69 2k07A14 THR 106 HA -0.02 0.16 0.78 -0.75 4.39 4.55 2k07A14 THR 106 HB -0.05 0.02 -0.12 -0.04 4.32 4.14 2k07A14 THR 106 HG23 0.07 0.03 -0.06 -0.04 1.22 1.23 2k07A14 ALA 107 H -0.02 0.16 0.10 -0.55 8.40 8.09 2k07A14 ALA 107 HA -0.01 0.10 0.70 -0.75 4.34 4.38 2k07A14 ALA 107 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 2k07A14 LYS 108 H -0.04 0.15 0.14 -0.55 8.42 8.11 2k07A14 LYS 108 HA -0.12 -0.00 0.33 -0.75 4.32 3.77 2k07A14 LYS 108 HB2 -0.04 -0.04 -0.14 -0.04 1.87 1.61 2k07A14 LYS 108 HB3 0.01 0.30 0.10 -0.04 1.79 2.15 2k07A14 LYS 108 HG2 -0.09 -0.03 0.19 -0.04 1.46 1.49 2k07A14 LYS 108 HG3 -0.09 -0.04 0.07 -0.04 1.46 1.35 2k07A14 LYS 108 HD2 0.06 0.12 0.01 -0.04 1.69 1.84 2k07A14 LYS 108 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.57 2k07A14 LYS 108 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2k07A14 LYS 108 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2k07A14 MET 109 H -0.01 0.03 -0.56 -0.55 8.47 7.39 2k07A14 MET 109 HA 0.10 0.21 0.34 -0.75 4.52 4.42 2k07A14 MET 109 HB2 0.07 0.18 -0.22 -0.04 2.15 2.15 2k07A14 MET 109 HB3 0.05 -0.09 -0.03 -0.04 2.03 1.92 2k07A14 MET 109 HG2 0.08 -0.01 -0.08 -0.04 2.63 2.58 2k07A14 MET 109 HG3 0.08 -0.09 -0.05 -0.04 2.56 2.45 2k07A14 MET 109 HE3 0.07 0.02 -0.22 -0.04 2.10 1.93 2k07A14 TYR 110 H -0.19 0.12 -0.78 -0.55 8.29 6.89 2k07A14 TYR 110 HA -0.01 -0.00 0.22 -0.75 4.56 4.01 2k07A14 TYR 110 HB2 -0.03 0.21 -0.16 -0.04 3.06 3.04 2k07A14 TYR 110 HB3 -0.02 -0.01 0.11 -0.04 2.98 3.02 2k07A14 TYR 110 HD2 -0.04 0.11 -0.24 -0.04 7.15 6.93 2k07A14 TYR 110 HE2 -0.05 -0.00 -0.08 -0.04 6.85 6.67 2k07A14 ARG 111 H 0.01 -0.01 -0.14 -0.55 8.46 7.76 2k07A14 ARG 111 HA 0.02 -0.03 0.22 -0.75 4.34 3.79 2k07A14 ARG 111 HB2 0.02 0.01 0.17 -0.04 1.90 2.06 2k07A14 ARG 111 HB3 0.02 -0.08 -0.01 -0.04 1.80 1.70 2k07A14 ARG 111 HG2 0.05 -0.11 -0.21 -0.04 1.67 1.36 2k07A14 ARG 111 HG3 0.06 0.60 -0.02 -0.04 1.67 2.27 2k07A14 ARG 111 HD2 0.02 -0.07 0.01 -0.04 3.22 3.14 2k07A14 ARG 111 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 2k07A14 GLY 112 H 0.07 0.18 -1.26 -0.55 8.43 6.87 2k07A14 GLY 112 HA2 0.05 -0.16 0.32 -0.51 4.01 3.71 2k07A14 GLY 112 HA3 0.03 0.16 0.77 -0.51 4.01 4.47 2k07A14 GLY 113 H 0.05 0.10 -0.03 -0.55 8.43 8.00 2k07A14 GLY 113 HA2 0.02 -0.06 0.26 -0.51 4.01 3.72 2k07A14 GLY 113 HA3 0.01 0.24 0.94 -0.51 4.01 4.69 2k07A14 LYS 114 H -0.00 0.27 -0.05 -0.55 8.42 8.08 2k07A14 LYS 114 HA -0.10 0.20 0.50 -0.75 4.32 4.16 2k07A14 LYS 114 HB2 -0.28 -0.00 0.02 -0.04 1.87 1.57 2k07A14 LYS 114 HB3 -0.29 0.03 -0.03 -0.04 1.79 1.45 2k07A14 LYS 114 HG2 -0.10 -0.04 -0.02 -0.04 1.46 1.27 2k07A14 LYS 114 HG3 -0.20 -0.02 -0.01 -0.04 1.46 1.19 2k07A14 LYS 114 HD2 -0.15 -0.06 -0.10 -0.04 1.69 1.34 2k07A14 LYS 114 HD3 -0.09 0.03 -0.29 -0.04 1.68 1.29 2k07A14 LYS 114 HE2 -0.05 -0.04 -0.04 -0.04 2.99 2.82 2k07A14 LYS 114 HE3 -0.09 -0.04 0.00 -0.04 2.99 2.82 2k07A14 ILE 115 H -0.21 0.57 0.26 -0.55 8.25 8.31 2k07A14 ILE 115 HA -0.10 0.06 0.42 -0.75 4.18 3.81 2k07A14 ILE 115 HB -1.06 -0.00 -0.05 -0.04 1.89 0.74 2k07A14 ILE 115 HG12 -0.41 0.19 0.17 -0.04 1.49 1.39 2k07A14 ILE 115 HG13 -0.51 -0.07 -0.21 -0.04 1.21 0.38 2k07A14 ILE 115 HG23 -0.46 0.04 -0.06 -0.04 0.93 0.41 2k07A14 ILE 115 HD13 -0.77 -0.01 -0.08 -0.04 0.88 -0.02 2k07A14 CYS 116 H -0.03 0.22 0.07 -0.55 8.50 8.21 2k07A14 CYS 116 HA 0.04 0.09 0.81 -0.75 4.58 4.76 2k07A14 CYS 116 HB2 0.08 0.07 -0.00 -0.04 2.97 3.09 2k07A14 CYS 116 HB3 0.06 0.06 0.17 -0.04 2.97 3.22 2k07A14 LEU 117 H -0.19 0.12 -0.02 -0.55 8.37 7.74 2k07A14 LEU 117 HA -0.12 0.16 0.53 -0.75 4.35 4.18 2k07A14 LEU 117 HB2 -0.35 -0.14 0.21 -0.04 1.64 1.33 2k07A14 LEU 117 HB3 -0.26 0.08 0.05 -0.04 1.64 1.46 2k07A14 LEU 117 HG -0.63 -0.02 -0.08 -0.04 1.64 0.86 2k07A14 LEU 117 HD13 -1.22 0.02 -0.04 -0.04 0.93 -0.36 2k07A14 LEU 117 HD23 -0.85 0.03 -0.16 -0.04 0.89 -0.13 2k07A14 THR 118 H 0.01 0.20 0.16 -0.55 8.28 8.10 2k07A14 THR 118 HA 0.08 0.19 0.58 -0.75 4.39 4.49 2k07A14 THR 118 HB 0.11 0.28 -0.11 -0.04 4.32 4.56 2k07A14 THR 118 HG23 0.18 -0.05 -0.10 -0.04 1.22 1.20 2k07A14 ASP 119 H 0.09 0.26 0.16 -0.55 8.40 8.36 2k07A14 ASP 119 HA 0.08 0.11 0.47 -0.75 4.63 4.54 2k07A14 ASP 119 HB2 0.08 0.02 0.10 -0.04 2.71 2.87 2k07A14 ASP 119 HB3 0.06 0.06 0.08 -0.04 2.70 2.85 2k07A14 HIS 120 H 0.20 0.06 -0.23 -0.55 8.41 7.90 2k07A14 HIS 120 HA 0.05 0.13 0.34 -0.75 4.63 4.40 2k07A14 HIS 120 HB2 0.06 -0.01 0.06 -0.04 3.26 3.33 2k07A14 HIS 120 HB3 0.09 0.03 -0.02 -0.04 3.20 3.25 2k07A14 HIS 120 HD2 0.08 0.02 -0.13 -0.04 6.97 6.90 2k07A14 HIS 120 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 2k07A14 PHE 121 H 0.26 0.20 -0.54 -0.55 8.34 7.71 2k07A14 PHE 121 HA 0.09 0.11 0.29 -0.75 4.62 4.35 2k07A14 PHE 121 HB2 0.04 -0.02 0.08 -0.04 3.15 3.20 2k07A14 PHE 121 HB3 -0.01 0.12 0.15 -0.04 3.06 3.27 2k07A14 PHE 121 HD2 -0.04 0.03 -0.06 -0.04 7.28 7.16 2k07A14 PHE 121 HE2 -0.25 0.03 -0.07 -0.04 7.38 7.05 2k07A14 PHE 121 HZ -0.66 0.00 -0.05 -0.04 7.32 6.57 2k07A14 LYS 122 H 0.10 0.23 -0.19 -0.55 8.42 8.01 2k07A14 LYS 122 HA -0.11 0.03 0.33 -0.75 4.32 3.82 2k07A14 LYS 122 HB2 0.01 0.13 0.16 -0.04 1.87 2.13 2k07A14 LYS 122 HB3 -0.00 -0.00 0.04 -0.04 1.79 1.78 2k07A14 LYS 122 HG2 0.05 -0.02 0.04 -0.04 1.46 1.49 2k07A14 LYS 122 HG3 0.10 0.01 0.10 -0.04 1.46 1.63 2k07A14 LYS 122 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 2k07A14 LYS 122 HD3 0.03 0.02 0.05 -0.04 1.68 1.74 2k07A14 LYS 122 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 2k07A14 LYS 122 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2k07A14 PRO 123 HA -0.05 0.06 0.45 -0.51 4.44 4.38 2k07A14 PRO 123 HB2 -0.13 0.06 -0.05 -0.04 2.28 2.11 2k07A14 PRO 123 HB3 -0.06 0.00 0.09 -0.04 2.02 2.00 2k07A14 PRO 123 HG2 -0.25 0.19 0.06 -0.04 2.03 2.00 2k07A14 PRO 123 HG3 -0.08 0.01 0.06 -0.04 2.03 1.97 2k07A14 PRO 123 HD2 -0.03 0.01 -0.15 -0.04 3.68 3.46 2k07A14 PRO 123 HD3 -0.03 0.09 0.13 -0.04 3.65 3.80 2k07A14 LEU 124 H -0.16 0.31 -0.43 -0.55 8.37 7.54 2k07A14 LEU 124 HA -0.09 0.05 0.39 -0.75 4.35 3.94 2k07A14 LEU 124 HB2 -0.14 0.08 0.09 -0.04 1.64 1.64 2k07A14 LEU 124 HB3 -0.07 0.04 0.13 -0.04 1.64 1.70 2k07A14 LEU 124 HG 0.06 0.01 -0.17 -0.04 1.64 1.51 2k07A14 LEU 124 HD13 0.05 -0.01 0.00 -0.04 0.93 0.93 2k07A14 LEU 124 HD23 0.23 -0.02 -0.06 -0.04 0.89 1.00 2k07A14 TRP 125 H -0.19 0.66 -0.05 -0.55 7.97 7.84 2k07A14 TRP 125 HA -0.36 0.03 0.37 -0.75 4.62 3.91 2k07A14 TRP 125 HB2 -1.22 -0.01 0.10 -0.04 3.23 2.05 2k07A14 TRP 125 HB3 -0.50 0.06 0.21 -0.04 3.23 2.96 2k07A14 TRP 125 HD1 -0.21 0.03 -0.12 -0.04 7.22 6.88 2k07A14 TRP 125 HE1 -0.17 0.46 -0.13 -0.04 10.20 10.32 2k07A14 TRP 125 HE3 -0.76 0.02 -0.06 -0.04 7.59 6.76 2k07A14 TRP 125 HZ2 -0.23 0.02 -0.09 -0.04 7.44 7.10 2k07A14 TRP 125 HZ3 -0.62 -0.05 -0.10 -0.04 7.13 6.32 2k07A14 TRP 125 HH2 -0.24 -0.09 -0.15 -0.04 7.19 6.67 2k07A14 ALA 126 H 0.04 0.48 -0.02 -0.55 8.40 8.35 2k07A14 ALA 126 HA -0.07 0.04 0.28 -0.75 4.34 3.84 2k07A14 ALA 126 HB3 0.01 -0.00 0.11 -0.04 1.41 1.48 2k07A14 ARG 127 H -0.08 0.27 -0.58 -0.55 8.46 7.52 2k07A14 ARG 127 HA -0.07 0.03 0.49 -0.75 4.34 4.04 2k07A14 ARG 127 HB2 -0.06 -0.00 0.12 -0.04 1.90 1.92 2k07A14 ARG 127 HB3 -0.06 0.10 0.11 -0.04 1.80 1.91 2k07A14 ARG 127 HG2 -0.05 0.02 -0.05 -0.04 1.67 1.54 2k07A14 ARG 127 HG3 -0.05 -0.05 0.10 -0.04 1.67 1.62 2k07A14 ARG 127 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.12 2k07A14 ARG 127 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.08 2k07A14 ASN 128 H -0.12 0.41 -0.29 -0.55 8.53 7.98 2k07A14 ASN 128 HA -0.12 0.13 0.74 -0.75 4.76 4.76 2k07A14 ASN 128 HB2 0.13 0.10 0.12 -0.04 2.88 3.19 2k07A14 ASN 128 HB3 -0.22 -0.08 0.14 -0.04 2.79 2.59 2k07A14 ASN 128 HD21 -0.02 0.61 0.10 -0.04 7.03 7.68 2k07A14 ASN 128 HD22 -0.02 -0.12 -0.04 -0.04 7.74 7.51 2k07A14 VAL 129 H -0.18 0.19 -0.34 -0.55 8.24 7.36 2k07A14 VAL 129 HA -0.15 0.02 0.79 -0.75 4.13 4.04 2k07A14 VAL 129 HB -0.17 0.12 0.09 -0.04 2.12 2.11 2k07A14 VAL 129 HG13 -0.12 -0.05 -0.10 -0.04 0.97 0.67 2k07A14 VAL 129 HG23 -0.63 0.09 -0.10 -0.04 0.95 0.26 2k07A14 PRO 130 HA -0.11 0.03 0.34 -0.51 4.44 4.19 2k07A14 PRO 130 HB2 -0.06 -0.26 0.24 -0.04 2.28 2.16 2k07A14 PRO 130 HB3 -0.06 0.05 0.12 -0.04 2.02 2.09 2k07A14 PRO 130 HG2 -0.06 0.05 0.01 -0.04 2.03 1.99 2k07A14 PRO 130 HG3 -0.05 0.01 0.08 -0.04 2.03 2.04 2k07A14 PRO 130 HD2 -0.09 0.08 0.01 -0.04 3.68 3.64 2k07A14 PRO 130 HD3 -0.07 0.13 0.42 -0.04 3.65 4.10 2k07A14 LYS 131 H -0.07 0.14 0.13 -0.55 8.42 8.07 2k07A14 LYS 131 HA -0.06 -0.00 0.37 -0.75 4.32 3.87 2k07A14 LYS 131 HB2 -0.21 0.41 0.35 -0.04 1.87 2.38 2k07A14 LYS 131 HB3 -0.13 -0.11 0.27 -0.04 1.79 1.78 2k07A14 LYS 131 HG2 -0.06 0.07 0.05 -0.04 1.46 1.47 2k07A14 LYS 131 HG3 -0.09 -0.06 -0.32 -0.04 1.46 0.95 2k07A14 LYS 131 HD2 -0.09 -0.05 0.01 -0.04 1.69 1.52 2k07A14 LYS 131 HD3 -0.07 -0.04 -0.04 -0.04 1.68 1.49 2k07A14 LYS 131 HE2 -0.12 0.04 -0.13 -0.04 2.99 2.74 2k07A14 LYS 131 HE3 -0.18 0.10 -0.01 -0.04 2.99 2.86 2k07A14 PHE 132 H -0.04 -0.05 -0.28 -0.55 8.34 7.42 2k07A14 PHE 132 HA -0.07 0.17 0.69 -0.75 4.62 4.65 2k07A14 PHE 132 HB2 -0.52 0.01 -0.03 -0.04 3.15 2.57 2k07A14 PHE 132 HB3 -0.37 -0.06 -0.15 -0.04 3.06 2.44 2k07A14 PHE 132 HD2 -0.40 -0.03 -0.14 -0.04 7.28 6.66 2k07A14 PHE 132 HE2 -0.19 -0.01 -0.13 -0.04 7.38 7.02 2k07A14 PHE 132 HZ -0.08 -0.01 -0.10 -0.04 7.32 7.09 2k07A14 GLY 133 H 0.50 0.23 0.22 -0.55 8.43 8.83 2k07A14 GLY 133 HA2 0.16 0.22 0.70 -0.51 4.01 4.57 2k07A14 GLY 133 HA3 0.10 0.07 0.30 -0.51 4.01 3.96 2k07A14 LEU 134 H 0.04 0.24 0.12 -0.55 8.37 8.23 2k07A14 LEU 134 HA 0.02 0.08 0.30 -0.75 4.35 4.00 2k07A14 LEU 134 HB2 -0.32 0.07 0.09 -0.04 1.64 1.43 2k07A14 LEU 134 HB3 -0.33 0.03 0.03 -0.04 1.64 1.33 2k07A14 LEU 134 HG -0.30 -0.02 -0.14 -0.04 1.64 1.14 2k07A14 LEU 134 HD13 -0.31 0.00 -0.02 -0.04 0.93 0.56 2k07A14 LEU 134 HD23 -1.20 0.02 -0.10 -0.04 0.89 -0.42 2k07A14 ALA 135 H -0.07 0.10 -0.31 -0.55 8.40 7.57 2k07A14 ALA 135 HA -0.12 0.06 0.34 -0.75 4.34 3.86 2k07A14 ALA 135 HB3 -0.17 0.05 -0.09 -0.04 1.41 1.17 2k07A14 HIS 136 H -0.01 0.18 -0.20 -0.55 8.41 7.84 2k07A14 HIS 136 HA 0.03 0.11 0.45 -0.75 4.63 4.47 2k07A14 HIS 136 HB2 0.34 -0.04 0.16 -0.04 3.26 3.68 2k07A14 HIS 136 HB3 0.24 0.03 0.01 -0.04 3.20 3.45 2k07A14 HIS 136 HD2 -0.03 -0.06 0.01 -0.04 6.97 6.84 2k07A14 HIS 136 HE1 -0.11 0.08 -0.05 -0.04 7.75 7.63 2k07A14 LEU 137 H 0.27 0.35 -0.18 -0.55 8.37 8.26 2k07A14 LEU 137 HA 0.32 0.08 0.27 -0.75 4.35 4.27 2k07A14 LEU 137 HB2 0.35 0.03 -0.01 -0.04 1.64 1.97 2k07A14 LEU 137 HB3 0.05 0.01 0.10 -0.04 1.64 1.76 2k07A14 LEU 137 HG -0.21 -0.04 -0.25 -0.04 1.64 1.10 2k07A14 LEU 137 HD13 -0.21 0.00 -0.02 -0.04 0.93 0.67 2k07A14 LEU 137 HD23 -0.23 0.01 -0.04 -0.04 0.89 0.59 2k07A14 MET 138 H -0.06 0.72 -0.09 -0.55 8.47 8.49 2k07A14 MET 138 HA -0.15 -0.04 0.42 -0.75 4.52 4.00 2k07A14 MET 138 HB2 -0.25 0.00 0.06 -0.04 2.15 1.92 2k07A14 MET 138 HB3 -0.26 0.10 0.10 -0.04 2.03 1.92 2k07A14 MET 138 HG2 -0.84 -0.00 -0.10 -0.04 2.63 1.65 2k07A14 MET 138 HG3 -0.44 0.02 -0.23 -0.04 2.56 1.87 2k07A14 MET 138 HE3 -0.42 0.01 -0.12 -0.04 2.10 1.53 2k07A14 ALA 139 H -0.08 0.44 -0.18 -0.55 8.40 8.04 2k07A14 ALA 139 HA 0.20 0.03 0.34 -0.75 4.34 4.15 2k07A14 ALA 139 HB3 -0.19 0.02 0.09 -0.04 1.41 1.29 2k07A14 LEU 140 H 0.11 0.58 -0.11 -0.55 8.37 8.41 2k07A14 LEU 140 HA 0.11 0.10 0.55 -0.75 4.35 4.36 2k07A14 LEU 140 HB2 0.26 0.15 0.05 -0.04 1.64 2.06 2k07A14 LEU 140 HB3 0.18 -0.05 0.12 -0.04 1.64 1.86 2k07A14 LEU 140 HG 0.15 -0.01 0.02 -0.04 1.64 1.75 2k07A14 LEU 140 HD13 0.13 -0.01 -0.00 -0.04 0.93 1.01 2k07A14 LEU 140 HD23 0.10 0.00 -0.07 -0.04 0.89 0.88 2k07A14 GLY 141 H 0.07 0.11 -0.62 -0.55 8.43 7.44 2k07A14 GLY 141 HA2 -0.01 0.16 0.93 -0.51 4.01 4.57 2k07A14 GLY 141 HA3 -0.10 0.11 0.36 -0.51 4.01 3.88 2k07A14 LEU 142 H -0.06 0.32 0.19 -0.55 8.37 8.28 2k07A14 LEU 142 HA 0.00 0.01 0.31 -0.75 4.35 3.92 2k07A14 LEU 142 HB2 -0.15 -0.03 0.10 -0.04 1.64 1.51 2k07A14 LEU 142 HB3 0.08 0.12 0.13 -0.04 1.64 1.93 2k07A14 LEU 142 HG 0.12 -0.04 0.01 -0.04 1.64 1.69 2k07A14 LEU 142 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.73 2k07A14 LEU 142 HD23 0.32 0.01 -0.22 -0.04 0.89 0.96 2k07A14 GLY 143 H 0.15 0.40 -0.11 -0.55 8.43 8.31 2k07A14 GLY 143 HA2 -0.16 -0.00 0.35 -0.51 4.01 3.68 2k07A14 GLY 143 HA3 -0.04 0.20 0.32 -0.51 4.01 3.98 2k07A14 PRO 144 HA -0.01 0.03 0.38 -0.51 4.44 4.33 2k07A14 PRO 144 HB2 0.07 0.07 -0.09 -0.04 2.28 2.30 2k07A14 PRO 144 HB3 0.03 -0.02 0.04 -0.04 2.02 2.03 2k07A14 PRO 144 HG2 0.08 0.23 -0.10 -0.04 2.03 2.20 2k07A14 PRO 144 HG3 0.04 -0.01 0.02 -0.04 2.03 2.04 2k07A14 PRO 144 HD2 0.07 0.14 -0.64 -0.04 3.68 3.20 2k07A14 PRO 144 HD3 0.05 0.44 0.05 -0.04 3.65 4.15 2k07A14 TRP 145 H 0.19 0.41 -0.47 -0.55 7.97 7.55 2k07A14 TRP 145 HA -0.09 0.02 0.37 -0.75 4.62 4.17 2k07A14 TRP 145 HB2 -0.13 0.09 0.07 -0.04 3.23 3.22 2k07A14 TRP 145 HB3 -0.11 0.14 0.13 -0.04 3.23 3.34 2k07A14 TRP 145 HD1 -0.10 0.02 0.10 -0.04 7.22 7.20 2k07A14 TRP 145 HE1 -0.09 0.30 0.11 -0.04 10.20 10.48 2k07A14 TRP 145 HE3 -0.13 0.11 -0.10 -0.04 7.59 7.43 2k07A14 TRP 145 HZ2 -0.08 0.02 -0.03 -0.04 7.44 7.30 2k07A14 TRP 145 HZ3 -0.17 -0.01 -0.08 -0.04 7.13 6.83 2k07A14 TRP 145 HH2 -0.12 -0.01 -0.06 -0.04 7.19 6.96 2k07A14 LEU 146 H 0.08 0.60 -0.19 -0.55 8.37 8.32 2k07A14 LEU 146 HA -0.46 -0.06 0.45 -0.75 4.35 3.53 2k07A14 LEU 146 HB2 -0.12 0.25 0.17 -0.04 1.64 1.90 2k07A14 LEU 146 HB3 -0.27 -0.08 0.04 -0.04 1.64 1.28 2k07A14 LEU 146 HG 0.15 0.37 0.10 -0.04 1.64 2.22 2k07A14 LEU 146 HD13 0.15 -0.02 -0.04 -0.04 0.93 0.98 2k07A14 LEU 146 HD23 -0.05 -0.04 -0.02 -0.04 0.89 0.73 2k07A14 ALA 147 H -0.13 0.36 -0.30 -0.55 8.40 7.78 2k07A14 ALA 147 HA -0.14 0.00 0.31 -0.75 4.34 3.76 2k07A14 ALA 147 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 2k07A14 VAL 148 H -0.27 0.29 -0.63 -0.55 8.24 7.08 2k07A14 VAL 148 HA -0.14 0.09 0.63 -0.75 4.13 3.95 2k07A14 VAL 148 HB -0.34 0.13 0.17 -0.04 2.12 2.04 2k07A14 VAL 148 HG13 -0.12 -0.02 -0.03 -0.04 0.97 0.76 2k07A14 VAL 148 HG23 -0.06 0.08 -0.01 -0.04 0.95 0.92 2k07A14 GLU 149 H -0.55 0.33 0.06 -0.55 8.60 7.90 2k07A14 GLU 149 HA -0.29 0.17 0.76 -0.75 4.29 4.17 2k07A14 GLU 149 HB2 -0.91 0.02 0.13 -0.04 2.09 1.28 2k07A14 GLU 149 HB3 -0.44 -0.04 0.02 -0.04 1.99 1.49 2k07A14 GLU 149 HG2 -0.81 0.06 0.00 -0.04 2.34 1.55 2k07A14 GLU 149 HG3 -0.61 0.00 0.00 -0.04 2.34 1.70 2k07A14 ILE 150 H -0.48 0.45 0.21 -0.55 8.25 7.88 2k07A14 ILE 150 HA -0.33 -0.02 0.25 -0.75 4.18 3.32 2k07A14 ILE 150 HB -0.45 0.23 0.15 -0.04 1.89 1.78 2k07A14 ILE 150 HG12 -0.57 0.02 0.23 -0.04 1.49 1.12 2k07A14 ILE 150 HG13 -0.52 -0.01 0.05 -0.04 1.21 0.68 2k07A14 ILE 150 HG23 -0.40 -0.02 -0.14 -0.04 0.93 0.33 2k07A14 ILE 150 HD13 -0.58 -0.02 -0.03 -0.04 0.88 0.21 2k07A14 PRO 151 HA -0.19 0.03 0.34 -0.51 4.44 4.11 2k07A14 PRO 151 HB2 -0.09 0.08 -0.07 -0.04 2.28 2.16 2k07A14 PRO 151 HB3 -0.06 -0.00 0.07 -0.04 2.02 1.99 2k07A14 PRO 151 HG2 -0.10 0.27 0.04 -0.04 2.03 2.20 2k07A14 PRO 151 HG3 -0.11 -0.02 0.03 -0.04 2.03 1.89 2k07A14 PRO 151 HD2 -0.23 0.12 -0.48 -0.04 3.68 3.05 2k07A14 PRO 151 HD3 -0.29 0.25 0.12 -0.04 3.65 3.68 2k07A14 ASP 152 H -0.16 0.30 -0.49 -0.55 8.40 7.50 2k07A14 ASP 152 HA -0.07 0.09 0.66 -0.75 4.63 4.56 2k07A14 ASP 152 HB2 -0.13 0.17 0.10 -0.04 2.71 2.81 2k07A14 ASP 152 HB3 -0.08 -0.04 0.05 -0.04 2.70 2.59 2k07A14 LEU 153 H -0.17 0.48 -0.03 -0.55 8.37 8.10 2k07A14 LEU 153 HA -0.10 0.08 0.53 -0.75 4.35 4.10 2k07A14 LEU 153 HB2 -0.19 0.08 0.01 -0.04 1.64 1.51 2k07A14 LEU 153 HB3 -0.18 0.05 0.11 -0.04 1.64 1.58 2k07A14 LEU 153 HG -0.10 -0.10 -0.12 -0.04 1.64 1.27 2k07A14 LEU 153 HD13 -0.08 0.03 0.04 -0.04 0.93 0.88 2k07A14 LEU 153 HD23 -0.12 -0.01 -0.12 -0.04 0.89 0.60 2k07A14 ILE 154 H -0.15 0.69 -0.03 -0.55 8.25 8.21 2k07A14 ILE 154 HA -0.14 0.00 0.48 -0.75 4.18 3.77 2k07A14 ILE 154 HB -0.09 0.09 0.08 -0.04 1.89 1.93 2k07A14 ILE 154 HG12 -0.37 -0.03 -0.02 -0.04 1.49 1.03 2k07A14 ILE 154 HG13 -0.22 0.23 0.04 -0.04 1.21 1.22 2k07A14 ILE 154 HG23 0.09 0.00 -0.10 -0.04 0.93 0.88 2k07A14 ILE 154 HD13 -0.17 -0.02 -0.10 -0.04 0.88 0.56 2k07A14 GLN 155 H -0.05 0.29 -0.32 -0.55 8.47 7.84 2k07A14 GLN 155 HA 0.04 0.05 0.36 -0.75 4.36 4.05 2k07A14 GLN 155 HB2 0.00 0.07 0.16 -0.04 2.15 2.34 2k07A14 GLN 155 HB3 -0.02 0.08 0.13 -0.04 2.02 2.16 2k07A14 GLN 155 HG2 0.00 -0.03 0.03 -0.04 2.40 2.36 2k07A14 GLN 155 HG3 0.00 0.01 -0.00 -0.04 2.39 2.36 2k07A14 GLN 155 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 2k07A14 GLN 155 HE22 0.03 -0.03 0.02 -0.04 7.69 7.67 2k07A14 LYS 156 H -0.04 0.23 -0.59 -0.55 8.42 7.46 2k07A14 LYS 156 HA -0.02 0.08 0.59 -0.75 4.32 4.22 2k07A14 LYS 156 HB2 -0.04 0.12 0.15 -0.04 1.87 2.06 2k07A14 LYS 156 HB3 -0.05 0.02 0.13 -0.04 1.79 1.85 2k07A14 LYS 156 HG2 -0.03 -0.01 0.06 -0.04 1.46 1.44 2k07A14 LYS 156 HG3 -0.02 -0.02 0.14 -0.04 1.46 1.52 2k07A14 LYS 156 HD2 -0.03 -0.05 0.03 -0.04 1.69 1.60 2k07A14 LYS 156 HD3 -0.04 -0.00 0.03 -0.04 1.68 1.63 2k07A14 LYS 156 HE2 -0.05 -0.06 0.01 -0.04 2.99 2.85 2k07A14 LYS 156 HE3 -0.06 0.06 0.04 -0.04 2.99 2.99 2k07A14 GLY 157 H -0.02 0.32 -0.61 -0.55 8.43 7.58 2k07A14 GLY 157 HA2 -0.02 0.09 0.27 -0.51 4.01 3.84 2k07A14 GLY 157 HA3 -0.00 0.03 0.32 -0.51 4.01 3.84 2k07A14 VAL 158 H -0.07 0.32 -0.14 -0.55 8.24 7.81 2k07A14 VAL 158 HA -0.04 0.12 0.56 -0.75 4.13 4.02 2k07A14 VAL 158 HB -0.07 -0.02 0.04 -0.04 2.12 2.03 2k07A14 VAL 158 HG13 -0.03 0.03 0.04 -0.04 0.97 0.97 2k07A14 VAL 158 HG23 -0.04 0.00 -0.04 -0.04 0.95 0.83 2k07A14 ILE 159 H -0.14 0.12 -0.07 -0.55 8.25 7.61 2k07A14 ILE 159 HA -0.09 0.11 0.72 -0.75 4.18 4.16 2k07A14 ILE 159 HB -0.34 -0.03 0.02 -0.04 1.89 1.50 2k07A14 ILE 159 HG12 -0.01 0.05 -0.14 -0.04 1.49 1.35 2k07A14 ILE 159 HG13 -0.11 -0.03 -0.22 -0.04 1.21 0.81 2k07A14 ILE 159 HG23 -0.30 0.06 -0.09 -0.04 0.93 0.55 2k07A14 ILE 159 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.66 2k07A14 GLN 160 H -0.08 0.13 0.13 -0.55 8.47 8.11 2k07A14 GLN 160 HA -0.16 0.09 0.45 -0.75 4.36 3.99 2k07A14 GLN 160 HB2 0.01 -0.03 0.07 -0.04 2.15 2.15 2k07A14 GLN 160 HB3 0.02 -0.00 -0.06 -0.04 2.02 1.93 2k07A14 GLN 160 HG2 -0.03 0.07 0.05 -0.04 2.40 2.46 2k07A14 GLN 160 HG3 0.00 -0.03 0.02 -0.04 2.39 2.35 2k07A14 GLN 160 HE21 0.02 -0.03 0.00 -0.04 6.97 6.91 2k07A14 GLN 160 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 2k07A14 HIS 161 H -0.03 0.14 0.12 -0.55 8.41 8.08 2k07A14 HIS 161 HA 0.41 0.14 0.69 -0.75 4.63 5.12 2k07A14 HIS 161 HB2 0.10 -0.05 0.19 -0.04 3.26 3.46 2k07A14 HIS 161 HB3 0.15 0.01 0.02 -0.04 3.20 3.34 2k07A14 HIS 161 HD2 0.06 -0.04 0.05 -0.04 6.97 6.99 2k07A14 HIS 161 HE1 0.07 0.01 -0.03 -0.04 7.75 7.76 2k07A14 LYS 162 H 0.29 0.29 0.16 -0.55 8.42 8.60 2k07A14 LYS 162 HA 0.08 0.12 0.88 -0.75 4.32 4.65 2k07A14 LYS 162 HB2 0.05 -0.05 0.09 -0.04 1.87 1.92 2k07A14 LYS 162 HB3 0.08 0.01 -0.03 -0.04 1.79 1.81 2k07A14 LYS 162 HG2 0.22 0.05 0.14 -0.04 1.46 1.83 2k07A14 LYS 162 HG3 0.02 0.24 0.08 -0.04 1.46 1.76 2k07A14 LYS 162 HD2 0.08 -0.03 0.03 -0.04 1.69 1.73 2k07A14 LYS 162 HD3 0.12 -0.04 0.13 -0.04 1.68 1.85 2k07A14 LYS 162 HE2 0.06 -0.04 0.05 -0.04 2.99 3.01 2k07A14 LYS 162 HE3 0.05 0.09 0.04 -0.04 2.99 3.14 2k07A14 GLU 163 H 0.03 0.14 0.14 -0.55 8.60 8.36 2k07A14 GLU 163 HA -0.00 0.05 0.22 -0.75 4.29 3.80 2k07A14 GLU 163 HB2 -0.06 0.08 -0.01 -0.04 2.09 2.05 2k07A14 GLU 163 HB3 -0.04 0.06 0.24 -0.04 1.99 2.21 2k07A14 GLU 163 HG2 -0.05 0.02 0.01 -0.04 2.34 2.28 2k07A14 GLU 163 HG3 -0.02 0.01 0.03 -0.04 2.34 2.33 2k07A14 LYS 164 H 0.03 0.04 -0.30 -0.55 8.42 7.63 2k07A14 LYS 164 HA 0.01 0.12 0.24 -0.75 4.32 3.93 2k07A14 LYS 164 HB2 0.03 -0.09 0.06 -0.04 1.87 1.82 2k07A14 LYS 164 HB3 0.02 0.03 -0.04 -0.04 1.79 1.75 2k07A14 LYS 164 HG2 0.09 0.00 -0.20 -0.04 1.46 1.31 2k07A14 LYS 164 HG3 0.08 0.03 -0.16 -0.04 1.46 1.37 2k07A14 LYS 164 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.66 2k07A14 LYS 164 HD3 0.14 0.08 0.04 -0.04 1.68 1.90 2k07A14 LYS 164 HE2 0.04 -0.04 -0.00 -0.04 2.99 2.94 2k07A14 LYS 164 HE3 0.06 -0.01 0.02 -0.04 2.99 3.01 2k07A14 CYS 165 H 0.01 0.05 -0.13 -0.55 8.50 7.88 2k07A14 CYS 165 HA 0.01 0.19 0.78 -0.75 4.58 4.81 2k07A14 CYS 165 HB2 0.01 -0.03 0.14 -0.04 2.97 3.05 2k07A14 CYS 165 HB3 0.01 0.03 -0.01 -0.04 2.97 2.95 2k07A14 ASN 166 H 0.00 0.34 -0.07 -0.55 8.53 8.26 2k07A14 ASN 166 HA -0.00 0.11 0.75 -0.75 4.76 4.87 2k07A14 ASN 166 HB2 -0.02 0.10 -0.00 -0.04 2.88 2.92 2k07A14 ASN 166 HB3 -0.01 0.05 0.12 -0.04 2.79 2.92 2k07A14 ASN 166 HD21 -0.03 0.10 -0.02 -0.04 7.03 7.04 2k07A14 ASN 166 HD22 -0.04 -0.05 -0.06 -0.04 7.74 7.55 2k07A14 GLN 167 H 0.02 0.19 0.10 -0.55 8.47 8.24 2k07A14 GLN 167 HA 0.02 0.13 0.91 -0.75 4.36 4.67 2k07A14 GLN 167 HB2 0.01 0.03 -0.18 -0.04 2.15 1.97 2k07A14 GLN 167 HB3 0.05 0.08 0.02 -0.04 2.02 2.12 2k07A14 GLN 167 HG2 0.05 0.08 0.01 -0.04 2.40 2.50 2k07A14 GLN 167 HG3 0.05 -0.14 -0.05 -0.04 2.39 2.22 2k07A14 GLN 167 HE21 0.02 0.06 0.02 -0.04 6.97 7.03 2k07A14 GLN 167 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 2k07A14 LEU 168 H 0.03 0.15 0.12 -0.55 8.37 8.12 2k07A14 LEU 168 HA 0.05 0.13 0.51 -0.75 4.35 4.28 2k07A14 LEU 168 HB2 0.02 0.02 0.07 -0.04 1.64 1.72 2k07A14 LEU 168 HB3 0.03 -0.03 0.11 -0.04 1.64 1.70 2k07A14 LEU 168 HG 0.04 -0.01 -0.14 -0.04 1.64 1.49 2k07A14 LEU 168 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 2k07A14 LEU 168 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 2k07A14 GLU 169 H 0.05 0.03 -0.03 -0.55 8.60 8.10 2k07A14 GLU 169 HA 0.05 0.09 0.73 -0.75 4.29 4.40 2k07A14 GLU 169 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 2k07A14 GLU 169 HB3 0.04 0.03 0.11 -0.04 1.99 2.13 2k07A14 GLU 169 HG2 0.03 0.04 0.01 -0.04 2.34 2.39 2k07A14 GLU 169 HG3 0.05 0.08 -0.18 -0.04 2.34 2.24 2k07A14 HIS 170 H -0.08 0.11 0.19 -0.55 8.41 8.09 2k07A14 HIS 170 HA 0.10 0.25 0.79 -0.75 4.63 5.01 2k07A14 HIS 170 HB2 -0.03 0.02 0.11 -0.04 3.26 3.32 2k07A14 HIS 170 HB3 0.02 0.08 -0.07 -0.04 3.20 3.19 2k07A14 HIS 170 HD2 0.01 0.12 0.09 -0.04 6.97 7.14 2k07A14 HIS 170 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2k07A14 HIS 171 H -0.16 -0.07 0.01 -0.55 8.41 7.64 2k07A14 HIS 171 HA -0.30 0.10 0.56 -0.75 4.63 4.23 2k07A14 HIS 171 HB2 -0.30 -0.03 0.12 -0.04 3.26 3.02 2k07A14 HIS 171 HB3 -0.13 -0.02 0.17 -0.04 3.20 3.18 2k07A14 HIS 171 HD2 -0.04 -0.01 -0.08 -0.04 6.97 6.79 2k07A14 HIS 171 HE1 -0.06 0.00 -0.03 -0.04 7.75 7.62 2k07A14 HIS 172 H -0.47 0.34 0.32 -0.55 8.41 8.05 2k07A14 HIS 172 HA -0.10 0.07 0.54 -0.75 4.63 4.39 2k07A14 HIS 172 HB2 -0.00 -0.02 -0.00 -0.04 3.26 3.19 2k07A14 HIS 172 HB3 -0.01 0.07 -0.23 -0.04 3.20 2.99 2k07A14 HIS 172 HD2 0.03 -0.07 -0.31 -0.04 6.97 6.58 2k07A14 HIS 172 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 2k07A14 HIS 173 H 0.13 0.23 0.14 -0.55 8.41 8.36 2k07A14 HIS 173 HA -0.02 0.17 0.94 -0.75 4.63 4.96 2k07A14 HIS 173 HB2 -0.13 0.01 -0.14 -0.04 3.26 2.96 2k07A14 HIS 173 HB3 -0.05 -0.03 0.04 -0.04 3.20 3.11 2k07A14 HIS 173 HD2 -0.02 -0.08 -0.21 -0.04 6.97 6.62 2k07A14 HIS 173 HE1 -0.08 -0.03 0.04 -0.04 7.75 7.63 2k07A14 HIS 174 H -0.60 0.19 0.17 -0.55 8.41 7.63 2k07A14 HIS 174 HA -0.10 0.20 0.96 -0.75 4.63 4.95 2k07A14 HIS 174 HB2 -0.07 -0.03 0.10 -0.04 3.26 3.22 2k07A14 HIS 174 HB3 -0.07 0.03 -0.04 -0.04 3.20 3.07 2k07A14 HIS 174 HD2 -0.10 -0.03 -0.29 -0.04 6.97 6.51 2k07A14 HIS 174 HE1 -0.03 0.00 -0.00 -0.04 7.75 7.68 2k07A14 HIS 175 H 0.15 0.14 0.06 -0.55 8.41 8.22 2k07A14 HIS 175 HA -0.08 0.24 0.73 -0.75 4.63 4.77 2k07A14 HIS 175 HB2 0.02 0.02 -0.03 -0.04 3.26 3.23 2k07A14 HIS 175 HB3 0.02 0.03 0.09 -0.04 3.20 3.30 2k07A14 HIS 175 HD2 0.03 0.02 0.04 -0.04 6.97 7.02 2k07A14 HIS 175 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73