============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 -27.316 -7.003 39.561 -99.200 -91.000 PHE 5 1.000 -21.104 -9.562 38.884 -99.200 -91.000 TYR 19 0.840 -3.384 -0.303 27.358 -99.200 -91.000 PHE 37 1.000 -13.073 -10.283 12.547 -99.200 -91.000 PHE 57 1.000 -18.792 -13.619 15.767 -99.200 -91.000 PHE 65 1.000 -24.829 -7.744 14.756 -99.200 -91.000 HIS 68 0.900 -16.804 -5.759 21.047 -99.200 -91.000 TYR 80 0.840 -9.582 -1.875 26.777 -99.200 -91.000 TYR 82 0.840 -14.314 -4.225 26.357 -99.200 -91.000 PHE 99 1.000 -17.272 -6.941 28.975 -99.200 -91.000 TYR 119 0.840 -26.317 -8.338 33.048 -99.200 -91.000 PHE 143 1.000 -6.828 -11.439 28.132 -99.200 -91.000 TYR 149 0.840 -2.092 -13.107 16.131 -99.200 -91.000 HIS 153 0.900 2.059 -15.039 14.591 -99.200 -91.000 TYR 156 0.840 2.057 -7.766 18.426 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7hA17 GLY 1 HA2 -0.03 -0.01 0.19 -0.51 4.01 3.65 2k7hA17 GLY 1 HA3 -0.14 -0.11 0.22 -0.51 4.01 3.48 2k7hA17 VAL 2 H -0.37 0.15 0.16 -0.55 8.24 7.63 2k7hA17 VAL 2 HA -0.04 0.39 1.18 -0.75 4.13 4.90 2k7hA17 VAL 2 HB -0.16 -0.07 0.07 -0.04 2.12 1.93 2k7hA17 VAL 2 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 2k7hA17 VAL 2 HG23 -0.07 -0.04 -0.22 -0.04 0.95 0.57 2k7hA17 PHE 3 H 0.19 0.83 0.44 -0.55 8.34 9.25 2k7hA17 PHE 3 HA -0.13 0.18 1.01 -0.75 4.62 4.92 2k7hA17 PHE 3 HB2 0.18 -0.05 0.10 -0.04 3.15 3.34 2k7hA17 PHE 3 HB3 -0.30 -0.01 0.03 -0.04 3.06 2.73 2k7hA17 PHE 3 HD2 0.03 -0.01 -0.06 -0.04 7.28 7.20 2k7hA17 PHE 3 HE2 0.02 0.03 -0.06 -0.04 7.38 7.32 2k7hA17 PHE 3 HZ 0.00 0.02 -0.05 -0.04 7.32 7.25 2k7hA17 THR 4 H -0.27 0.21 0.21 -0.55 8.28 7.89 2k7hA17 THR 4 HA -0.07 0.29 1.12 -0.75 4.39 4.98 2k7hA17 THR 4 HB -0.14 -0.03 0.09 -0.04 4.32 4.20 2k7hA17 THR 4 HG23 -0.06 -0.00 -0.08 -0.04 1.22 1.04 2k7hA17 PHE 5 H 0.09 0.56 0.36 -0.55 8.34 8.80 2k7hA17 PHE 5 HA 0.02 0.18 0.99 -0.75 4.62 5.05 2k7hA17 PHE 5 HB2 0.01 -0.03 0.09 -0.04 3.15 3.18 2k7hA17 PHE 5 HB3 0.01 0.01 0.06 -0.04 3.06 3.10 2k7hA17 PHE 5 HD2 0.02 0.06 -0.06 -0.04 7.28 7.26 2k7hA17 PHE 5 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.22 2k7hA17 PHE 5 HZ -0.23 -0.00 -0.08 -0.04 7.32 6.96 2k7hA17 GLU 6 H 0.17 0.19 0.22 -0.55 8.60 8.63 2k7hA17 GLU 6 HA 0.06 0.28 1.16 -0.75 4.29 5.03 2k7hA17 GLU 6 HB2 0.04 -0.05 0.06 -0.04 2.09 2.09 2k7hA17 GLU 6 HB3 0.03 0.00 -0.01 -0.04 1.99 1.97 2k7hA17 GLU 6 HG2 0.02 0.03 0.01 -0.04 2.34 2.35 2k7hA17 GLU 6 HG3 0.01 0.04 -0.08 -0.04 2.34 2.27 2k7hA17 ASP 7 H 0.04 1.07 0.51 -0.55 8.40 9.47 2k7hA17 ASP 7 HA 0.02 0.15 0.96 -0.75 4.63 5.01 2k7hA17 ASP 7 HB2 0.03 -0.00 -0.05 -0.04 2.71 2.64 2k7hA17 ASP 7 HB3 0.02 0.01 0.03 -0.04 2.70 2.71 2k7hA17 GLU 8 H -0.00 0.15 0.22 -0.55 8.60 8.42 2k7hA17 GLU 8 HA -0.01 0.17 1.03 -0.75 4.29 4.73 2k7hA17 GLU 8 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.14 2k7hA17 GLU 8 HB3 -0.00 0.06 0.06 -0.04 1.99 2.07 2k7hA17 GLU 8 HG2 0.00 0.04 -0.03 -0.04 2.34 2.31 2k7hA17 GLU 8 HG3 0.01 -0.05 -0.07 -0.04 2.34 2.19 2k7hA17 ILE 9 H -0.02 0.61 0.41 -0.55 8.25 8.70 2k7hA17 ILE 9 HA -0.11 0.14 0.93 -0.75 4.18 4.39 2k7hA17 ILE 9 HB -0.03 0.02 -0.02 -0.04 1.89 1.81 2k7hA17 ILE 9 HG12 -0.20 0.02 -0.29 -0.04 1.49 0.99 2k7hA17 ILE 9 HG13 -0.06 -0.10 -0.54 -0.04 1.21 0.46 2k7hA17 ILE 9 HG23 -0.18 -0.01 -0.23 -0.04 0.93 0.48 2k7hA17 ILE 9 HD13 -0.06 0.03 -0.28 -0.04 0.88 0.52 2k7hA17 ASN 10 H -0.01 0.22 0.09 -0.55 8.53 8.28 2k7hA17 ASN 10 HA 0.04 0.27 0.95 -0.75 4.76 5.26 2k7hA17 ASN 10 HB2 0.03 -0.02 0.07 -0.04 2.88 2.92 2k7hA17 ASN 10 HB3 0.03 0.01 0.00 -0.04 2.79 2.80 2k7hA17 ASN 10 HD21 0.01 -0.03 -0.16 -0.04 7.03 6.81 2k7hA17 ASN 10 HD22 0.01 0.01 -0.12 -0.04 7.74 7.60 2k7hA17 SER 11 H 0.08 0.49 0.21 -0.55 8.46 8.70 2k7hA17 SER 11 HA 0.11 0.21 0.79 -0.75 4.49 4.85 2k7hA17 SER 11 HB2 0.15 0.01 -0.00 -0.04 3.95 4.08 2k7hA17 SER 11 HB3 0.15 0.02 0.04 -0.04 3.93 4.11 2k7hA17 PRO 12 HA 0.04 0.08 0.38 -0.51 4.44 4.43 2k7hA17 PRO 12 HB2 0.03 0.06 0.06 -0.04 2.28 2.39 2k7hA17 PRO 12 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 2k7hA17 PRO 12 HG2 0.03 0.05 -0.02 -0.04 2.03 2.05 2k7hA17 PRO 12 HG3 0.03 0.05 0.04 -0.04 2.03 2.11 2k7hA17 PRO 12 HD2 0.06 0.10 0.20 -0.04 3.68 4.00 2k7hA17 PRO 12 HD3 0.05 0.15 0.12 -0.04 3.65 3.93 2k7hA17 VAL 13 H 0.06 -0.05 -0.70 -0.55 8.24 7.00 2k7hA17 VAL 13 HA 0.05 0.19 0.66 -0.75 4.13 4.27 2k7hA17 VAL 13 HB 0.04 0.07 -0.06 -0.04 2.12 2.13 2k7hA17 VAL 13 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.88 2k7hA17 VAL 13 HG23 0.08 -0.01 -0.11 -0.04 0.95 0.87 2k7hA17 ALA 14 H 0.05 0.16 0.10 -0.55 8.40 8.17 2k7hA17 ALA 14 HA 0.05 0.20 0.29 -0.75 4.34 4.13 2k7hA17 ALA 14 HB3 0.04 -0.01 0.12 -0.04 1.41 1.52 2k7hA17 PRO 15 HA 0.11 0.12 0.36 -0.51 4.44 4.53 2k7hA17 PRO 15 HB2 0.05 0.09 -0.17 -0.04 2.28 2.21 2k7hA17 PRO 15 HB3 0.06 -0.02 0.09 -0.04 2.02 2.12 2k7hA17 PRO 15 HG2 0.03 -0.03 0.09 -0.04 2.03 2.08 2k7hA17 PRO 15 HG3 0.03 0.06 0.14 -0.04 2.03 2.23 2k7hA17 PRO 15 HD2 0.04 0.04 0.21 -0.04 3.68 3.93 2k7hA17 PRO 15 HD3 0.05 0.46 -0.15 -0.04 3.65 3.96 2k7hA17 ALA 16 H 0.06 0.15 -0.14 -0.55 8.40 7.92 2k7hA17 ALA 16 HA 0.09 0.17 0.51 -0.75 4.34 4.36 2k7hA17 ALA 16 HB3 0.04 0.03 0.05 -0.04 1.41 1.48 2k7hA17 THR 17 H 0.07 0.06 -0.29 -0.55 8.28 7.57 2k7hA17 THR 17 HA 0.05 0.13 0.52 -0.75 4.39 4.33 2k7hA17 THR 17 HB 0.07 0.06 0.04 -0.04 4.32 4.46 2k7hA17 THR 17 HG23 0.06 0.11 -0.14 -0.04 1.22 1.20 2k7hA17 LEU 18 H 0.11 0.48 -0.22 -0.55 8.37 8.20 2k7hA17 LEU 18 HA 0.09 0.07 0.36 -0.75 4.35 4.12 2k7hA17 LEU 18 HB2 0.10 0.02 -0.08 -0.04 1.64 1.63 2k7hA17 LEU 18 HB3 0.14 0.02 0.01 -0.04 1.64 1.77 2k7hA17 LEU 18 HG 0.13 -0.03 -0.36 -0.04 1.64 1.34 2k7hA17 LEU 18 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 2k7hA17 LEU 18 HD23 0.29 0.01 -0.18 -0.04 0.89 0.97 2k7hA17 TYR 19 H 0.22 0.40 -0.34 -0.55 8.29 8.01 2k7hA17 TYR 19 HA 0.06 0.05 0.35 -0.75 4.56 4.27 2k7hA17 TYR 19 HB2 0.08 0.09 0.12 -0.04 3.06 3.30 2k7hA17 TYR 19 HB3 0.05 0.04 0.14 -0.04 2.98 3.17 2k7hA17 TYR 19 HD2 0.09 0.04 -0.17 -0.04 7.15 7.08 2k7hA17 TYR 19 HE2 0.17 -0.10 -0.32 -0.04 6.85 6.57 2k7hA17 LYS 20 H 0.15 0.37 -0.34 -0.55 8.42 8.04 2k7hA17 LYS 20 HA -0.06 0.00 0.43 -0.75 4.32 3.93 2k7hA17 LYS 20 HB2 0.09 0.09 0.15 -0.04 1.87 2.16 2k7hA17 LYS 20 HB3 0.06 0.07 0.14 -0.04 1.79 2.02 2k7hA17 LYS 20 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 2k7hA17 LYS 20 HG3 0.01 -0.07 -0.18 -0.04 1.46 1.17 2k7hA17 LYS 20 HD2 0.01 -0.06 0.08 -0.04 1.69 1.68 2k7hA17 LYS 20 HD3 0.06 0.02 0.03 -0.04 1.68 1.75 2k7hA17 LYS 20 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 2k7hA17 LYS 20 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2k7hA17 ALA 21 H 0.07 0.56 -0.22 -0.55 8.40 8.27 2k7hA17 ALA 21 HA 0.03 -0.07 0.44 -0.75 4.34 3.98 2k7hA17 ALA 21 HB3 0.11 0.06 -0.00 -0.04 1.41 1.53 2k7hA17 LEU 22 H -0.07 0.60 -0.20 -0.55 8.37 8.15 2k7hA17 LEU 22 HA -0.19 -0.02 0.22 -0.75 4.35 3.62 2k7hA17 LEU 22 HB2 -0.04 0.03 0.05 -0.04 1.64 1.64 2k7hA17 LEU 22 HB3 -0.18 0.01 0.08 -0.04 1.64 1.51 2k7hA17 LEU 22 HG -0.32 -0.00 -0.34 -0.04 1.64 0.93 2k7hA17 LEU 22 HD13 -0.09 -0.02 -0.02 -0.04 0.93 0.75 2k7hA17 LEU 22 HD23 0.25 -0.02 -0.13 -0.04 0.89 0.94 2k7hA17 VAL 23 H -0.38 0.37 -0.54 -0.55 8.24 7.14 2k7hA17 VAL 23 HA -0.44 0.13 0.74 -0.75 4.13 3.80 2k7hA17 VAL 23 HB -0.60 0.08 0.11 -0.04 2.12 1.67 2k7hA17 VAL 23 HG13 -0.27 -0.03 -0.13 -0.04 0.97 0.50 2k7hA17 VAL 23 HG23 -1.00 -0.02 -0.14 -0.04 0.95 -0.26 2k7hA17 THR 24 H -0.23 0.39 0.16 -0.55 8.28 8.05 2k7hA17 THR 24 HA -0.10 0.01 0.47 -0.75 4.39 4.01 2k7hA17 THR 24 HB -0.04 -0.03 0.03 -0.04 4.32 4.24 2k7hA17 THR 24 HG23 -0.03 -0.03 0.03 -0.04 1.22 1.15 2k7hA17 ASP 25 H -0.09 0.28 0.17 -0.55 8.40 8.21 2k7hA17 ASP 25 HA -0.09 0.08 0.63 -0.75 4.63 4.51 2k7hA17 ASP 25 HB2 -0.10 -0.03 0.07 -0.04 2.71 2.61 2k7hA17 ASP 25 HB3 -0.16 -0.05 0.06 -0.04 2.70 2.51 2k7hA17 ALA 26 H -0.18 0.17 -0.98 -0.55 8.40 6.87 2k7hA17 ALA 26 HA -0.22 -0.02 0.31 -0.75 4.34 3.65 2k7hA17 ALA 26 HB3 -0.22 0.02 0.10 -0.04 1.41 1.28 2k7hA17 ASP 27 H -0.13 0.28 -0.29 -0.55 8.40 7.70 2k7hA17 ASP 27 HA -0.13 0.03 0.37 -0.75 4.63 4.15 2k7hA17 ASP 27 HB2 -0.09 0.05 0.02 -0.04 2.71 2.65 2k7hA17 ASP 27 HB3 -0.08 0.00 -0.02 -0.04 2.70 2.56 2k7hA17 ASN 28 H -0.17 0.13 -0.46 -0.55 8.53 7.48 2k7hA17 ASN 28 HA -0.19 0.11 0.60 -0.75 4.76 4.52 2k7hA17 ASN 28 HB2 -0.15 0.01 0.10 -0.04 2.88 2.80 2k7hA17 ASN 28 HB3 -0.15 -0.01 0.02 -0.04 2.79 2.60 2k7hA17 ASN 28 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.92 2k7hA17 ASN 28 HD22 -0.05 -0.01 -0.02 -0.04 7.74 7.62 2k7hA17 VAL 29 H -0.28 1.01 0.02 -0.55 8.24 8.45 2k7hA17 VAL 29 HA -0.65 0.07 0.54 -0.75 4.13 3.34 2k7hA17 VAL 29 HB -0.31 0.06 -0.05 -0.04 2.12 1.78 2k7hA17 VAL 29 HG13 -0.45 -0.02 -0.09 -0.04 0.97 0.37 2k7hA17 VAL 29 HG23 -0.42 -0.03 -0.20 -0.04 0.95 0.26 2k7hA17 ILE 30 H -0.30 0.75 0.01 -0.55 8.25 8.16 2k7hA17 ILE 30 HA -0.22 -0.06 0.32 -0.75 4.18 3.47 2k7hA17 ILE 30 HB -0.30 0.13 0.11 -0.04 1.89 1.79 2k7hA17 ILE 30 HG12 -0.05 -0.11 -0.02 -0.04 1.49 1.26 2k7hA17 ILE 30 HG13 -0.18 -0.03 0.08 -0.04 1.21 1.04 2k7hA17 ILE 30 HG23 -0.16 -0.04 -0.16 -0.04 0.93 0.53 2k7hA17 ILE 30 HD13 -0.09 -0.08 -0.23 -0.04 0.88 0.44 2k7hA17 PRO 31 HA -1.48 -0.02 0.32 -0.51 4.44 2.74 2k7hA17 PRO 31 HB2 -0.30 0.03 -0.08 -0.04 2.28 1.89 2k7hA17 PRO 31 HB3 -0.61 -0.07 -0.00 -0.04 2.02 1.30 2k7hA17 PRO 31 HG2 -0.33 0.30 -0.08 -0.04 2.03 1.87 2k7hA17 PRO 31 HG3 -0.30 0.09 0.12 -0.04 2.03 1.90 2k7hA17 PRO 31 HD2 -0.39 -0.20 -1.20 -0.04 3.68 1.85 2k7hA17 PRO 31 HD3 -0.48 0.17 -0.04 -0.04 3.65 3.26 2k7hA17 LYS 32 H -0.41 0.27 -0.62 -0.55 8.42 7.11 2k7hA17 LYS 32 HA -0.12 0.15 0.71 -0.75 4.32 4.30 2k7hA17 LYS 32 HB2 -0.84 0.02 0.13 -0.04 1.87 1.14 2k7hA17 LYS 32 HB3 -0.29 -0.06 -0.01 -0.04 1.79 1.40 2k7hA17 LYS 32 HG2 -0.15 -0.02 -0.08 -0.04 1.46 1.17 2k7hA17 LYS 32 HG3 -0.31 0.20 -0.03 -0.04 1.46 1.29 2k7hA17 LYS 32 HD2 -0.47 -0.01 -0.05 -0.04 1.69 1.11 2k7hA17 LYS 32 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.53 2k7hA17 LYS 32 HE2 -0.14 0.05 -0.02 -0.04 2.99 2.84 2k7hA17 LYS 32 HE3 -0.07 -0.07 -0.04 -0.04 2.99 2.76 2k7hA17 ALA 33 H -0.32 0.94 0.07 -0.55 8.40 8.54 2k7hA17 ALA 33 HA -0.01 0.06 0.34 -0.75 4.34 3.97 2k7hA17 ALA 33 HB3 -0.15 -0.06 -0.17 -0.04 1.41 1.00 2k7hA17 LEU 34 H -0.03 0.38 -0.39 -0.55 8.37 7.78 2k7hA17 LEU 34 HA 0.04 0.04 0.70 -0.75 4.35 4.37 2k7hA17 LEU 34 HB2 0.27 0.10 0.04 -0.04 1.64 2.01 2k7hA17 LEU 34 HB3 0.45 -0.03 0.10 -0.04 1.64 2.11 2k7hA17 LEU 34 HG 0.09 -0.17 -0.13 -0.04 1.64 1.39 2k7hA17 LEU 34 HD13 -0.07 0.00 -0.04 -0.04 0.93 0.78 2k7hA17 LEU 34 HD23 -0.11 -0.01 -0.11 -0.04 0.89 0.62 2k7hA17 ASP 35 H 0.04 0.19 0.13 -0.55 8.40 8.22 2k7hA17 ASP 35 HA 0.05 0.18 0.36 -0.75 4.63 4.47 2k7hA17 ASP 35 HB2 0.04 -0.09 0.11 -0.04 2.71 2.73 2k7hA17 ASP 35 HB3 0.04 -0.01 0.05 -0.04 2.70 2.74 2k7hA17 SER 36 H 0.08 -0.01 -0.38 -0.55 8.46 7.60 2k7hA17 SER 36 HA 0.07 0.26 0.82 -0.75 4.49 4.88 2k7hA17 SER 36 HB2 0.05 -0.03 0.16 -0.04 3.95 4.09 2k7hA17 SER 36 HB3 0.06 -0.04 0.01 -0.04 3.93 3.91 2k7hA17 PHE 37 H 0.21 0.54 -0.42 -0.55 8.34 8.12 2k7hA17 PHE 37 HA 0.10 -0.13 0.46 -0.75 4.62 4.29 2k7hA17 PHE 37 HB2 -0.01 0.24 0.18 -0.04 3.15 3.52 2k7hA17 PHE 37 HB3 0.00 0.07 0.04 -0.04 3.06 3.12 2k7hA17 PHE 37 HD2 -0.01 0.01 -0.18 -0.04 7.28 7.06 2k7hA17 PHE 37 HE2 -0.00 -0.05 -0.39 -0.04 7.38 6.90 2k7hA17 PHE 37 HZ 0.03 -0.07 -0.07 -0.04 7.32 7.18 2k7hA17 LYS 38 H -0.40 0.23 0.41 -0.55 8.42 8.11 2k7hA17 LYS 38 HA 0.05 0.18 0.86 -0.75 4.32 4.65 2k7hA17 LYS 38 HB2 -0.12 0.18 0.17 -0.04 1.87 2.06 2k7hA17 LYS 38 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.65 2k7hA17 LYS 38 HG2 -0.00 0.08 -0.07 -0.04 1.46 1.43 2k7hA17 LYS 38 HG3 -0.06 -0.05 -0.08 -0.04 1.46 1.23 2k7hA17 LYS 38 HD2 -0.06 -0.04 -0.11 -0.04 1.69 1.44 2k7hA17 LYS 38 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.56 2k7hA17 LYS 38 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.85 2k7hA17 LYS 38 HE3 -0.03 -0.05 -0.08 -0.04 2.99 2.79 2k7hA17 SER 39 H -0.08 0.29 0.34 -0.55 8.46 8.46 2k7hA17 SER 39 HA 0.24 0.11 0.42 -0.75 4.49 4.51 2k7hA17 SER 39 HB2 0.08 -0.03 0.11 -0.04 3.95 4.07 2k7hA17 SER 39 HB3 0.07 0.23 -0.19 -0.04 3.93 3.99 2k7hA17 VAL 40 H 0.15 0.24 0.17 -0.55 8.24 8.25 2k7hA17 VAL 40 HA 0.21 0.17 1.05 -0.75 4.13 4.80 2k7hA17 VAL 40 HB 0.08 0.01 0.11 -0.04 2.12 2.27 2k7hA17 VAL 40 HG13 0.06 0.00 -0.12 -0.04 0.97 0.87 2k7hA17 VAL 40 HG23 0.31 0.04 -0.10 -0.04 0.95 1.16 2k7hA17 GLU 41 H 0.08 0.69 0.37 -0.55 8.60 9.19 2k7hA17 GLU 41 HA 0.03 0.15 0.89 -0.75 4.29 4.62 2k7hA17 GLU 41 HB2 0.02 -0.02 -0.01 -0.04 2.09 2.04 2k7hA17 GLU 41 HB3 0.01 0.04 0.06 -0.04 1.99 2.07 2k7hA17 GLU 41 HG2 0.03 0.10 -0.10 -0.04 2.34 2.33 2k7hA17 GLU 41 HG3 0.04 -0.14 -0.60 -0.04 2.34 1.60 2k7hA17 ASN 42 H 0.02 0.18 0.18 -0.55 8.53 8.36 2k7hA17 ASN 42 HA 0.04 -0.00 1.05 -0.75 4.76 5.10 2k7hA17 ASN 42 HB2 0.03 0.13 0.04 -0.04 2.88 3.03 2k7hA17 ASN 42 HB3 0.02 -0.02 0.02 -0.04 2.79 2.77 2k7hA17 ASN 42 HD21 0.02 0.21 -0.07 -0.04 7.03 7.14 2k7hA17 ASN 42 HD22 0.01 -0.05 -0.03 -0.04 7.74 7.63 2k7hA17 VAL 43 H 0.03 0.38 0.24 -0.55 8.24 8.34 2k7hA17 VAL 43 HA 0.01 0.16 0.77 -0.75 4.13 4.31 2k7hA17 VAL 43 HB 0.01 -0.00 0.03 -0.04 2.12 2.11 2k7hA17 VAL 43 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.78 2k7hA17 VAL 43 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 2k7hA17 GLU 44 H 0.03 0.36 0.27 -0.55 8.60 8.72 2k7hA17 GLU 44 HA 0.02 0.11 0.63 -0.75 4.29 4.29 2k7hA17 GLU 44 HB2 0.03 -0.06 -0.00 -0.04 2.09 2.02 2k7hA17 GLU 44 HB3 0.02 -0.01 0.04 -0.04 1.99 2.01 2k7hA17 GLU 44 HG2 0.01 0.05 0.19 -0.04 2.34 2.55 2k7hA17 GLU 44 HG3 0.02 0.01 -0.47 -0.04 2.34 1.85 2k7hA17 GLY 45 H 0.02 0.14 0.11 -0.55 8.43 8.16 2k7hA17 GLY 45 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 2k7hA17 GLY 45 HA3 0.03 0.09 0.81 -0.51 4.01 4.43 2k7hA17 ASN 46 H 0.02 0.14 0.13 -0.55 8.53 8.28 2k7hA17 ASN 46 HA 0.01 0.24 0.72 -0.75 4.76 4.98 2k7hA17 ASN 46 HB2 0.01 0.06 0.16 -0.04 2.88 3.07 2k7hA17 ASN 46 HB3 0.01 0.00 0.07 -0.04 2.79 2.83 2k7hA17 ASN 46 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 2k7hA17 ASN 46 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 2k7hA17 GLY 47 H 0.02 0.01 -0.26 -0.55 8.43 7.66 2k7hA17 GLY 47 HA2 0.02 0.03 0.23 -0.51 4.01 3.78 2k7hA17 GLY 47 HA3 0.01 0.24 0.81 -0.51 4.01 4.56 2k7hA17 GLY 48 H 0.02 -0.13 -0.18 -0.55 8.43 7.59 2k7hA17 GLY 48 HA2 0.02 0.14 0.45 -0.51 4.01 4.10 2k7hA17 GLY 48 HA3 0.02 0.03 0.33 -0.51 4.01 3.88 2k7hA17 PRO 49 HA 0.07 0.01 0.34 -0.51 4.44 4.35 2k7hA17 PRO 49 HB2 0.05 0.20 -0.09 -0.04 2.28 2.40 2k7hA17 PRO 49 HB3 0.06 -0.13 0.03 -0.04 2.02 1.95 2k7hA17 PRO 49 HG2 0.04 0.06 0.12 -0.04 2.03 2.20 2k7hA17 PRO 49 HG3 0.04 0.03 0.11 -0.04 2.03 2.17 2k7hA17 PRO 49 HD2 0.03 0.06 0.21 -0.04 3.68 3.95 2k7hA17 PRO 49 HD3 0.04 0.12 0.18 -0.04 3.65 3.95 2k7hA17 GLY 50 H 0.07 0.45 0.28 -0.55 8.43 8.69 2k7hA17 GLY 50 HA2 0.06 0.08 0.43 -0.51 4.01 4.07 2k7hA17 GLY 50 HA3 0.04 0.04 0.58 -0.51 4.01 4.17 2k7hA17 THR 51 H 0.06 0.15 -0.28 -0.55 8.28 7.67 2k7hA17 THR 51 HA 0.04 0.05 0.53 -0.75 4.39 4.25 2k7hA17 THR 51 HB 0.05 0.22 -0.04 -0.04 4.32 4.50 2k7hA17 THR 51 HG23 0.04 0.06 -0.09 -0.04 1.22 1.19 2k7hA17 ILE 52 H 0.04 1.04 0.44 -0.55 8.25 9.22 2k7hA17 ILE 52 HA 0.08 0.26 1.06 -0.75 4.18 4.83 2k7hA17 ILE 52 HB 0.04 -0.19 0.20 -0.04 1.89 1.90 2k7hA17 ILE 52 HG12 0.04 0.01 -0.11 -0.04 1.49 1.39 2k7hA17 ILE 52 HG13 0.04 -0.02 -0.06 -0.04 1.21 1.13 2k7hA17 ILE 52 HG23 0.06 0.00 -0.08 -0.04 0.93 0.88 2k7hA17 ILE 52 HD13 0.06 0.03 -0.30 -0.04 0.88 0.64 2k7hA17 LYS 53 H 0.10 0.50 0.35 -0.55 8.42 8.81 2k7hA17 LYS 53 HA 0.06 0.06 1.16 -0.75 4.32 4.84 2k7hA17 LYS 53 HB2 0.11 -0.02 0.12 -0.04 1.87 2.04 2k7hA17 LYS 53 HB3 0.08 0.06 -0.02 -0.04 1.79 1.87 2k7hA17 LYS 53 HG2 0.05 0.02 -0.16 -0.04 1.46 1.32 2k7hA17 LYS 53 HG3 0.07 -0.02 -0.31 -0.04 1.46 1.16 2k7hA17 LYS 53 HD2 0.05 -0.00 -0.08 -0.04 1.69 1.62 2k7hA17 LYS 53 HD3 0.03 0.01 -0.10 -0.04 1.68 1.59 2k7hA17 LYS 53 HE2 0.03 -0.07 -0.11 -0.04 2.99 2.80 2k7hA17 LYS 53 HE3 0.01 0.04 -0.05 -0.04 2.99 2.95 2k7hA17 LYS 54 H 0.06 0.91 0.51 -0.55 8.42 9.35 2k7hA17 LYS 54 HA 0.10 0.17 1.06 -0.75 4.32 4.90 2k7hA17 LYS 54 HB2 0.04 -0.07 -0.07 -0.04 1.87 1.73 2k7hA17 LYS 54 HB3 0.03 0.05 0.08 -0.04 1.79 1.90 2k7hA17 LYS 54 HG2 0.05 0.01 -0.32 -0.04 1.46 1.16 2k7hA17 LYS 54 HG3 0.12 -0.02 -0.07 -0.04 1.46 1.44 2k7hA17 LYS 54 HD2 -0.10 -0.01 -0.10 -0.04 1.69 1.44 2k7hA17 LYS 54 HD3 -0.08 -0.00 -0.13 -0.04 1.68 1.43 2k7hA17 LYS 54 HE2 -0.47 0.01 -0.14 -0.04 2.99 2.34 2k7hA17 LYS 54 HE3 -0.55 -0.01 -0.09 -0.04 2.99 2.30 2k7hA17 ILE 55 H 0.14 0.64 0.40 -0.55 8.25 8.88 2k7hA17 ILE 55 HA 0.14 0.22 1.15 -0.75 4.18 4.94 2k7hA17 ILE 55 HB 0.13 -0.03 0.15 -0.04 1.89 2.11 2k7hA17 ILE 55 HG12 0.28 0.05 -0.03 -0.04 1.49 1.75 2k7hA17 ILE 55 HG13 0.15 -0.05 -0.32 -0.04 1.21 0.94 2k7hA17 ILE 55 HG23 0.20 0.01 -0.08 -0.04 0.93 1.01 2k7hA17 ILE 55 HD13 0.26 -0.00 -0.09 -0.04 0.88 1.01 2k7hA17 THR 56 H -0.08 0.47 0.33 -0.55 8.28 8.46 2k7hA17 THR 56 HA -0.04 0.23 1.24 -0.75 4.39 5.06 2k7hA17 THR 56 HB -0.08 -0.04 0.12 -0.04 4.32 4.29 2k7hA17 THR 56 HG23 -0.12 0.05 -0.09 -0.04 1.22 1.02 2k7hA17 PHE 57 H -0.70 0.87 0.42 -0.55 8.34 8.38 2k7hA17 PHE 57 HA -0.32 0.13 0.97 -0.75 4.62 4.65 2k7hA17 PHE 57 HB2 -0.16 0.03 -0.00 -0.04 3.15 2.97 2k7hA17 PHE 57 HB3 -0.47 0.01 -0.12 -0.04 3.06 2.43 2k7hA17 PHE 57 HD2 -0.12 0.02 -0.36 -0.04 7.28 6.78 2k7hA17 PHE 57 HE2 -0.07 -0.03 -0.25 -0.04 7.38 6.99 2k7hA17 PHE 57 HZ -0.07 -0.05 -0.14 -0.04 7.32 7.01 2k7hA17 LEU 58 H 0.09 0.34 0.16 -0.55 8.37 8.41 2k7hA17 LEU 58 HA -0.10 0.33 1.07 -0.75 4.35 4.89 2k7hA17 LEU 58 HB2 0.01 0.15 0.15 -0.04 1.64 1.91 2k7hA17 LEU 58 HB3 0.01 -0.10 -0.05 -0.04 1.64 1.46 2k7hA17 LEU 58 HG -0.02 0.02 -0.09 -0.04 1.64 1.51 2k7hA17 LEU 58 HD13 -0.04 -0.05 -0.44 -0.04 0.93 0.36 2k7hA17 LEU 58 HD23 -0.08 0.04 -0.24 -0.04 0.89 0.58 2k7hA17 GLU 59 H -0.03 0.77 0.38 -0.55 8.60 9.18 2k7hA17 GLU 59 HA 0.09 0.15 0.85 -0.75 4.29 4.63 2k7hA17 GLU 59 HB2 0.32 0.06 -0.18 -0.04 2.09 2.24 2k7hA17 GLU 59 HB3 0.10 0.02 0.00 -0.04 1.99 2.06 2k7hA17 GLU 59 HG2 0.06 0.02 -0.24 -0.04 2.34 2.15 2k7hA17 GLU 59 HG3 0.09 0.01 0.05 -0.04 2.34 2.45 2k7hA17 ASP 60 H 0.04 0.21 0.13 -0.55 8.40 8.23 2k7hA17 ASP 60 HA 0.02 0.04 0.32 -0.75 4.63 4.26 2k7hA17 ASP 60 HB2 0.02 0.11 -0.33 -0.04 2.71 2.47 2k7hA17 ASP 60 HB3 0.01 0.03 0.17 -0.04 2.70 2.87 2k7hA17 GLY 61 H 0.01 -0.07 -0.81 -0.55 8.43 7.02 2k7hA17 GLY 61 HA2 -0.00 -0.02 0.18 -0.51 4.01 3.67 2k7hA17 GLY 61 HA3 -0.00 0.11 0.54 -0.51 4.01 4.15 2k7hA17 GLU 62 H -0.02 0.26 0.00 -0.55 8.60 8.30 2k7hA17 GLU 62 HA -0.04 0.16 0.89 -0.75 4.29 4.55 2k7hA17 GLU 62 HB2 -0.03 0.13 0.02 -0.04 2.09 2.16 2k7hA17 GLU 62 HB3 -0.05 -0.01 -0.08 -0.04 1.99 1.81 2k7hA17 GLU 62 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.27 2k7hA17 GLU 62 HG3 -0.01 0.11 -0.46 -0.04 2.34 1.94 2k7hA17 THR 63 H -0.06 0.16 0.12 -0.55 8.28 7.95 2k7hA17 THR 63 HA -0.16 0.18 0.74 -0.75 4.39 4.40 2k7hA17 THR 63 HB -0.07 -0.03 0.19 -0.04 4.32 4.38 2k7hA17 THR 63 HG23 -0.10 0.03 -0.08 -0.04 1.22 1.02 2k7hA17 LYS 64 H -0.53 0.83 0.50 -0.55 8.42 8.65 2k7hA17 LYS 64 HA -0.23 0.16 0.96 -0.75 4.32 4.45 2k7hA17 LYS 64 HB2 -1.30 0.03 0.03 -0.04 1.87 0.59 2k7hA17 LYS 64 HB3 -0.60 -0.07 0.04 -0.04 1.79 1.12 2k7hA17 LYS 64 HG2 -0.16 0.04 -0.06 -0.04 1.46 1.24 2k7hA17 LYS 64 HG3 -0.19 0.02 -0.29 -0.04 1.46 0.96 2k7hA17 LYS 64 HD2 0.09 -0.01 -0.07 -0.04 1.69 1.66 2k7hA17 LYS 64 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.56 2k7hA17 LYS 64 HE2 -0.02 0.04 -0.10 -0.04 2.99 2.87 2k7hA17 LYS 64 HE3 0.04 -0.02 -0.07 -0.04 2.99 2.90 2k7hA17 PHE 65 H -0.33 0.15 0.28 -0.55 8.34 7.89 2k7hA17 PHE 65 HA -0.13 0.22 1.12 -0.75 4.62 5.07 2k7hA17 PHE 65 HB2 -0.07 0.17 0.09 -0.04 3.15 3.30 2k7hA17 PHE 65 HB3 -0.14 -0.04 -0.17 -0.04 3.06 2.67 2k7hA17 PHE 65 HD2 -0.06 0.04 -0.16 -0.04 7.28 7.06 2k7hA17 PHE 65 HE2 -0.03 0.01 -0.08 -0.04 7.38 7.25 2k7hA17 PHE 65 HZ -0.02 0.03 0.02 -0.04 7.32 7.31 2k7hA17 VAL 66 H 0.17 0.65 0.40 -0.55 8.24 8.91 2k7hA17 VAL 66 HA -0.30 0.20 0.95 -0.75 4.13 4.23 2k7hA17 VAL 66 HB 0.00 -0.09 -0.01 -0.04 2.12 1.98 2k7hA17 VAL 66 HG13 0.10 -0.01 -0.04 -0.04 0.97 0.98 2k7hA17 VAL 66 HG23 -0.40 0.02 -0.11 -0.04 0.95 0.42 2k7hA17 LEU 67 H -0.11 0.70 0.38 -0.55 8.37 8.79 2k7hA17 LEU 67 HA -0.00 0.42 1.22 -0.75 4.35 5.23 2k7hA17 LEU 67 HB2 0.07 -0.20 0.09 -0.04 1.64 1.55 2k7hA17 LEU 67 HB3 0.09 0.09 0.05 -0.04 1.64 1.82 2k7hA17 LEU 67 HG 0.24 -0.15 -0.17 -0.04 1.64 1.53 2k7hA17 LEU 67 HD13 0.18 0.04 -0.13 -0.04 0.93 0.98 2k7hA17 LEU 67 HD23 0.28 0.08 -0.30 -0.04 0.89 0.91 2k7hA17 HIS 68 H 0.07 0.44 0.36 -0.55 8.41 8.74 2k7hA17 HIS 68 HA 0.18 0.30 1.16 -0.75 4.63 5.52 2k7hA17 HIS 68 HB2 0.09 -0.02 0.08 -0.04 3.26 3.37 2k7hA17 HIS 68 HB3 0.17 0.02 -0.02 -0.04 3.20 3.32 2k7hA17 HIS 68 HD2 0.24 0.05 -0.08 -0.04 6.97 7.13 2k7hA17 HIS 68 HE1 -0.00 0.00 -0.11 -0.04 7.75 7.59 2k7hA17 LYS 69 H 0.29 0.73 0.47 -0.55 8.42 9.36 2k7hA17 LYS 69 HA 0.14 0.41 1.11 -0.75 4.32 5.23 2k7hA17 LYS 69 HB2 0.11 -0.02 -0.07 -0.04 1.87 1.85 2k7hA17 LYS 69 HB3 0.12 -0.06 0.06 -0.04 1.79 1.87 2k7hA17 LYS 69 HG2 0.09 -0.04 -0.32 -0.04 1.46 1.16 2k7hA17 LYS 69 HG3 0.08 0.16 -0.09 -0.04 1.46 1.57 2k7hA17 LYS 69 HD2 0.06 -0.01 -0.10 -0.04 1.69 1.59 2k7hA17 LYS 69 HD3 0.05 -0.05 -0.13 -0.04 1.68 1.51 2k7hA17 LYS 69 HE2 0.05 0.00 -0.03 -0.04 2.99 2.97 2k7hA17 LYS 69 HE3 0.05 0.07 -0.06 -0.04 2.99 3.00 2k7hA17 ILE 70 H 0.12 0.37 0.23 -0.55 8.25 8.42 2k7hA17 ILE 70 HA 0.22 0.31 1.17 -0.75 4.18 5.13 2k7hA17 ILE 70 HB 0.10 -0.13 0.25 -0.04 1.89 2.07 2k7hA17 ILE 70 HG12 0.18 0.05 -0.07 -0.04 1.49 1.60 2k7hA17 ILE 70 HG13 0.12 0.01 -0.12 -0.04 1.21 1.18 2k7hA17 ILE 70 HG23 0.15 -0.02 -0.04 -0.04 0.93 0.98 2k7hA17 ILE 70 HD13 0.04 0.02 -0.07 -0.04 0.88 0.83 2k7hA17 GLU 71 H 0.14 0.57 0.17 -0.55 8.60 8.93 2k7hA17 GLU 71 HA 0.06 0.14 0.66 -0.75 4.29 4.40 2k7hA17 GLU 71 HB2 0.05 -0.05 0.09 -0.04 2.09 2.14 2k7hA17 GLU 71 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 2k7hA17 GLU 71 HG2 0.03 0.04 -0.12 -0.04 2.34 2.25 2k7hA17 GLU 71 HG3 0.05 -0.01 -0.21 -0.04 2.34 2.13 2k7hA17 SER 72 H 0.12 0.20 0.24 -0.55 8.46 8.48 2k7hA17 SER 72 HA 0.08 0.07 0.46 -0.75 4.49 4.34 2k7hA17 SER 72 HB2 0.06 0.01 0.07 -0.04 3.95 4.05 2k7hA17 SER 72 HB3 0.05 0.20 -0.23 -0.04 3.93 3.90 2k7hA17 ILE 73 H 0.09 0.21 0.19 -0.55 8.25 8.19 2k7hA17 ILE 73 HA 0.22 0.17 1.10 -0.75 4.18 4.91 2k7hA17 ILE 73 HB 0.09 -0.01 0.13 -0.04 1.89 2.06 2k7hA17 ILE 73 HG12 0.11 0.07 -0.10 -0.04 1.49 1.54 2k7hA17 ILE 73 HG13 0.10 -0.16 -0.27 -0.04 1.21 0.84 2k7hA17 ILE 73 HG23 0.12 -0.00 -0.08 -0.04 0.93 0.93 2k7hA17 ILE 73 HD13 0.03 0.03 -0.08 -0.04 0.88 0.82 2k7hA17 ASP 74 H 0.27 0.66 0.27 -0.55 8.40 9.05 2k7hA17 ASP 74 HA 0.09 0.15 0.97 -0.75 4.63 5.08 2k7hA17 ASP 74 HB2 0.09 0.17 0.15 -0.04 2.71 3.07 2k7hA17 ASP 74 HB3 0.04 -0.16 0.11 -0.04 2.70 2.65 2k7hA17 GLU 75 H 0.13 0.24 -0.01 -0.55 8.60 8.41 2k7hA17 GLU 75 HA 0.25 0.10 0.41 -0.75 4.29 4.29 2k7hA17 GLU 75 HB2 0.09 -0.02 0.10 -0.04 2.09 2.21 2k7hA17 GLU 75 HB3 0.13 0.06 0.05 -0.04 1.99 2.19 2k7hA17 GLU 75 HG2 0.27 0.04 -0.00 -0.04 2.34 2.61 2k7hA17 GLU 75 HG3 0.15 -0.04 0.01 -0.04 2.34 2.42 2k7hA17 ALA 76 H 0.03 0.05 -0.18 -0.55 8.40 7.75 2k7hA17 ALA 76 HA -0.01 0.09 0.40 -0.75 4.34 4.06 2k7hA17 ALA 76 HB3 0.00 0.00 0.07 -0.04 1.41 1.45 2k7hA17 ASN 77 H -0.03 0.04 -0.23 -0.55 8.53 7.77 2k7hA17 ASN 77 HA -0.06 0.15 0.62 -0.75 4.76 4.72 2k7hA17 ASN 77 HB2 -0.02 0.00 0.05 -0.04 2.88 2.86 2k7hA17 ASN 77 HB3 -0.03 0.01 0.13 -0.04 2.79 2.86 2k7hA17 ASN 77 HD21 0.01 0.02 -0.01 -0.04 7.03 7.00 2k7hA17 ASN 77 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 2k7hA17 LEU 78 H -0.25 0.28 -0.88 -0.55 8.37 6.97 2k7hA17 LEU 78 HA -1.75 -0.06 0.35 -0.75 4.35 2.13 2k7hA17 LEU 78 HB2 -0.28 0.43 0.23 -0.04 1.64 1.98 2k7hA17 LEU 78 HB3 -0.59 -0.13 0.20 -0.04 1.64 1.09 2k7hA17 LEU 78 HG -0.21 0.11 -0.15 -0.04 1.64 1.35 2k7hA17 LEU 78 HD13 -0.07 -0.05 0.00 -0.04 0.93 0.77 2k7hA17 LEU 78 HD23 -0.13 -0.04 0.07 -0.04 0.89 0.75 2k7hA17 GLY 79 H -0.15 0.48 -0.13 -0.55 8.43 8.09 2k7hA17 GLY 79 HA2 0.33 0.22 0.94 -0.51 4.01 5.00 2k7hA17 GLY 79 HA3 0.09 -0.01 0.32 -0.51 4.01 3.89 2k7hA17 TYR 80 H 0.17 0.53 0.34 -0.55 8.29 8.78 2k7hA17 TYR 80 HA 0.15 0.08 0.80 -0.75 4.56 4.84 2k7hA17 TYR 80 HB2 0.11 0.03 0.20 -0.04 3.06 3.36 2k7hA17 TYR 80 HB3 0.18 -0.04 -0.21 -0.04 2.98 2.87 2k7hA17 TYR 80 HD2 0.22 0.00 -0.17 -0.04 7.15 7.16 2k7hA17 TYR 80 HE2 -0.02 0.00 -0.14 -0.04 6.85 6.65 2k7hA17 SER 81 H 0.23 0.46 0.42 -0.55 8.46 9.02 2k7hA17 SER 81 HA -0.12 0.35 1.22 -0.75 4.49 5.19 2k7hA17 SER 81 HB2 0.06 -0.17 0.22 -0.04 3.95 4.03 2k7hA17 SER 81 HB3 0.00 0.03 0.08 -0.04 3.93 3.99 2k7hA17 TYR 82 H -0.13 0.62 0.47 -0.55 8.29 8.70 2k7hA17 TYR 82 HA 0.13 0.27 1.02 -0.75 4.56 5.22 2k7hA17 TYR 82 HB2 0.16 0.05 0.10 -0.04 3.06 3.33 2k7hA17 TYR 82 HB3 0.32 -0.03 -0.24 -0.04 2.98 2.99 2k7hA17 TYR 82 HD2 -0.08 -0.00 -0.16 -0.04 7.15 6.87 2k7hA17 TYR 82 HE2 -0.20 -0.02 -0.11 -0.04 6.85 6.49 2k7hA17 SER 83 H 0.27 0.53 0.48 -0.55 8.46 9.19 2k7hA17 SER 83 HA 0.06 0.14 0.96 -0.75 4.49 4.90 2k7hA17 SER 83 HB2 -0.01 0.26 0.07 -0.04 3.95 4.23 2k7hA17 SER 83 HB3 -0.07 -0.14 -0.04 -0.04 3.93 3.65 2k7hA17 VAL 84 H 0.23 0.38 0.35 -0.55 8.24 8.65 2k7hA17 VAL 84 HA 0.35 0.34 1.14 -0.75 4.13 5.20 2k7hA17 VAL 84 HB 0.46 -0.04 0.10 -0.04 2.12 2.59 2k7hA17 VAL 84 HG13 0.19 0.04 0.10 -0.04 0.97 1.25 2k7hA17 VAL 84 HG23 0.08 -0.01 -0.00 -0.04 0.95 0.99 2k7hA17 VAL 85 H 0.10 0.40 0.27 -0.55 8.24 8.46 2k7hA17 VAL 85 HA 0.04 0.27 0.94 -0.75 4.13 4.64 2k7hA17 VAL 85 HB 0.05 0.03 0.12 -0.04 2.12 2.28 2k7hA17 VAL 85 HG13 0.07 -0.02 -0.30 -0.04 0.97 0.69 2k7hA17 VAL 85 HG23 0.08 -0.02 -0.16 -0.04 0.95 0.81 2k7hA17 GLY 86 H 0.03 0.15 0.23 -0.55 8.43 8.30 2k7hA17 GLY 86 HA2 0.04 0.20 0.60 -0.51 4.01 4.34 2k7hA17 GLY 86 HA3 0.14 0.03 0.34 -0.51 4.01 4.00 2k7hA17 GLY 87 H -0.26 0.19 0.20 -0.55 8.43 8.02 2k7hA17 GLY 87 HA2 -1.17 0.14 0.55 -0.51 4.01 3.01 2k7hA17 GLY 87 HA3 -0.48 0.12 1.23 -0.51 4.01 4.37 2k7hA17 ALA 88 H -0.18 0.24 0.22 -0.55 8.40 8.12 2k7hA17 ALA 88 HA -0.05 0.13 0.41 -0.75 4.34 4.08 2k7hA17 ALA 88 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 2k7hA17 ALA 89 H -0.03 0.02 -0.52 -0.55 8.40 7.32 2k7hA17 ALA 89 HA 0.08 0.10 0.44 -0.75 4.34 4.20 2k7hA17 ALA 89 HB3 0.12 -0.00 0.02 -0.04 1.41 1.51 2k7hA17 LEU 90 H -0.02 0.34 -0.69 -0.55 8.37 7.46 2k7hA17 LEU 90 HA 0.02 0.19 0.77 -0.75 4.35 4.57 2k7hA17 LEU 90 HB2 0.01 -0.19 -0.37 -0.04 1.64 1.05 2k7hA17 LEU 90 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 2k7hA17 LEU 90 HG -0.00 0.25 -0.27 -0.04 1.64 1.58 2k7hA17 LEU 90 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 2k7hA17 LEU 90 HD23 0.02 -0.05 -0.08 -0.04 0.89 0.74 2k7hA17 PRO 91 HA 0.04 0.02 0.37 -0.51 4.44 4.36 2k7hA17 PRO 91 HB2 0.09 -0.16 -0.09 -0.04 2.28 2.08 2k7hA17 PRO 91 HB3 0.09 0.02 0.02 -0.04 2.02 2.11 2k7hA17 PRO 91 HG2 -0.07 0.08 -0.03 -0.04 2.03 1.98 2k7hA17 PRO 91 HG3 0.06 -0.00 -0.03 -0.04 2.03 2.01 2k7hA17 PRO 91 HD2 -0.03 0.12 0.17 -0.04 3.68 3.90 2k7hA17 PRO 91 HD3 0.04 0.26 -0.02 -0.04 3.65 3.89 2k7hA17 ASP 92 H 0.03 0.07 0.16 -0.55 8.40 8.12 2k7hA17 ASP 92 HA 0.02 0.24 0.54 -0.75 4.63 4.68 2k7hA17 ASP 92 HB2 0.03 -0.08 0.10 -0.04 2.71 2.72 2k7hA17 ASP 92 HB3 0.02 0.02 0.05 -0.04 2.70 2.75 2k7hA17 THR 93 H 0.06 0.02 -0.06 -0.55 8.28 7.75 2k7hA17 THR 93 HA 0.06 0.10 0.46 -0.75 4.39 4.26 2k7hA17 THR 93 HB 0.08 -0.02 0.07 -0.04 4.32 4.41 2k7hA17 THR 93 HG23 0.05 -0.02 0.00 -0.04 1.22 1.20 2k7hA17 ALA 94 H 0.03 0.22 -1.11 -0.55 8.40 6.99 2k7hA17 ALA 94 HA 0.01 0.04 0.97 -0.75 4.34 4.60 2k7hA17 ALA 94 HB3 -0.32 -0.03 -0.09 -0.04 1.41 0.92 2k7hA17 GLU 95 H -0.05 0.11 -0.27 -0.55 8.60 7.84 2k7hA17 GLU 95 HA -0.03 0.03 0.31 -0.75 4.29 3.85 2k7hA17 GLU 95 HB2 -0.06 -0.07 0.01 -0.04 2.09 1.93 2k7hA17 GLU 95 HB3 -0.03 -0.01 -0.05 -0.04 1.99 1.85 2k7hA17 GLU 95 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.22 2k7hA17 GLU 95 HG3 -0.01 0.03 -0.35 -0.04 2.34 1.96 2k7hA17 LYS 96 H -0.15 0.14 0.01 -0.55 8.42 7.87 2k7hA17 LYS 96 HA -0.08 0.19 0.51 -0.75 4.32 4.18 2k7hA17 LYS 96 HB2 -0.03 0.10 0.12 -0.04 1.87 2.02 2k7hA17 LYS 96 HB3 -0.03 0.15 -0.18 -0.04 1.79 1.69 2k7hA17 LYS 96 HG2 -0.07 -0.11 -0.15 -0.04 1.46 1.09 2k7hA17 LYS 96 HG3 -0.08 -0.03 -0.39 -0.04 1.46 0.91 2k7hA17 LYS 96 HD2 -0.01 0.02 -0.16 -0.04 1.69 1.50 2k7hA17 LYS 96 HD3 -0.02 0.01 -0.15 -0.04 1.68 1.48 2k7hA17 LYS 96 HE2 -0.03 -0.01 -0.12 -0.04 2.99 2.79 2k7hA17 LYS 96 HE3 -0.05 -0.03 -0.18 -0.04 2.99 2.69 2k7hA17 ILE 97 H -0.07 0.32 0.29 -0.55 8.25 8.24 2k7hA17 ILE 97 HA -0.26 0.30 1.22 -0.75 4.18 4.69 2k7hA17 ILE 97 HB -0.08 -0.05 0.21 -0.04 1.89 1.93 2k7hA17 ILE 97 HG12 -0.39 -0.02 -0.00 -0.04 1.49 1.04 2k7hA17 ILE 97 HG13 -0.19 -0.01 -0.14 -0.04 1.21 0.84 2k7hA17 ILE 97 HG23 -0.58 0.05 0.01 -0.04 0.93 0.37 2k7hA17 ILE 97 HD13 0.11 0.02 0.02 -0.04 0.88 0.98 2k7hA17 THR 98 H -0.32 0.58 0.43 -0.55 8.28 8.42 2k7hA17 THR 98 HA -0.27 0.17 1.05 -0.75 4.39 4.58 2k7hA17 THR 98 HB -0.19 -0.07 0.12 -0.04 4.32 4.13 2k7hA17 THR 98 HG23 -0.13 0.00 -0.08 -0.04 1.22 0.98 2k7hA17 PHE 99 H -0.41 0.88 0.52 -0.55 8.34 8.77 2k7hA17 PHE 99 HA -0.23 0.18 1.14 -0.75 4.62 4.97 2k7hA17 PHE 99 HB2 -2.34 0.05 0.20 -0.04 3.15 1.02 2k7hA17 PHE 99 HB3 -0.37 -0.03 -0.00 -0.04 3.06 2.62 2k7hA17 PHE 99 HD2 -0.34 0.01 -0.07 -0.04 7.28 6.83 2k7hA17 PHE 99 HE2 0.04 -0.02 -0.06 -0.04 7.38 7.30 2k7hA17 PHE 99 HZ 0.05 0.02 -0.06 -0.04 7.32 7.29 2k7hA17 ASP 100 H -0.05 0.85 0.36 -0.55 8.40 9.01 2k7hA17 ASP 100 HA -0.13 0.23 1.16 -0.75 4.63 5.13 2k7hA17 ASP 100 HB2 -0.07 -0.04 0.00 -0.04 2.71 2.56 2k7hA17 ASP 100 HB3 -0.04 -0.01 0.27 -0.04 2.70 2.88 2k7hA17 SER 101 H -0.21 0.34 0.24 -0.55 8.46 8.29 2k7hA17 SER 101 HA 0.00 0.27 1.19 -0.75 4.49 5.20 2k7hA17 SER 101 HB2 0.04 -0.06 -0.06 -0.04 3.95 3.82 2k7hA17 SER 101 HB3 0.03 -0.01 0.06 -0.04 3.93 3.96 2k7hA17 LYS 102 H 0.02 0.49 0.34 -0.55 8.42 8.72 2k7hA17 LYS 102 HA 0.08 0.18 1.07 -0.75 4.32 4.90 2k7hA17 LYS 102 HB2 0.01 -0.03 -0.03 -0.04 1.87 1.79 2k7hA17 LYS 102 HB3 0.01 -0.16 0.15 -0.04 1.79 1.75 2k7hA17 LYS 102 HG2 -0.01 0.02 -0.12 -0.04 1.46 1.31 2k7hA17 LYS 102 HG3 -0.01 0.17 0.05 -0.04 1.46 1.63 2k7hA17 LYS 102 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.66 2k7hA17 LYS 102 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.56 2k7hA17 LYS 102 HE2 0.00 -0.07 0.01 -0.04 2.99 2.88 2k7hA17 LYS 102 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 2k7hA17 LEU 103 H -0.01 0.53 0.25 -0.55 8.37 8.60 2k7hA17 LEU 103 HA 0.05 0.20 1.05 -0.75 4.35 4.90 2k7hA17 LEU 103 HB2 0.05 0.15 0.24 -0.04 1.64 2.04 2k7hA17 LEU 103 HB3 0.10 -0.12 0.04 -0.04 1.64 1.62 2k7hA17 LEU 103 HG 0.28 -0.09 -0.14 -0.04 1.64 1.65 2k7hA17 LEU 103 HD13 0.12 0.06 -0.15 -0.04 0.93 0.92 2k7hA17 LEU 103 HD23 0.29 0.10 -0.39 -0.04 0.89 0.85 2k7hA17 VAL 104 H 0.02 1.16 0.49 -0.55 8.24 9.36 2k7hA17 VAL 104 HA -0.02 0.13 0.91 -0.75 4.13 4.39 2k7hA17 VAL 104 HB -0.01 0.03 0.05 -0.04 2.12 2.15 2k7hA17 VAL 104 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.70 2k7hA17 VAL 104 HG23 0.00 -0.02 -0.11 -0.04 0.95 0.78 2k7hA17 ALA 105 H 0.00 0.12 0.18 -0.55 8.40 8.16 2k7hA17 ALA 105 HA 0.02 0.07 0.63 -0.75 4.34 4.31 2k7hA17 ALA 105 HB3 0.01 0.01 0.15 -0.04 1.41 1.53 2k7hA17 GLY 106 H 0.02 0.21 0.25 -0.55 8.43 8.37 2k7hA17 GLY 106 HA2 0.01 0.25 0.83 -0.51 4.01 4.59 2k7hA17 GLY 106 HA3 0.01 0.01 0.30 -0.51 4.01 3.82 2k7hA17 PRO 107 HA 0.01 0.12 0.40 -0.51 4.44 4.45 2k7hA17 PRO 107 HB2 0.01 0.06 0.07 -0.04 2.28 2.38 2k7hA17 PRO 107 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 2k7hA17 PRO 107 HG2 0.01 0.05 -0.02 -0.04 2.03 2.03 2k7hA17 PRO 107 HG3 0.01 0.06 0.06 -0.04 2.03 2.11 2k7hA17 PRO 107 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 2k7hA17 PRO 107 HD3 0.01 0.18 0.17 -0.04 3.65 3.96 2k7hA17 ASN 108 H 0.01 -0.02 -0.75 -0.55 8.53 7.23 2k7hA17 ASN 108 HA 0.01 0.12 0.42 -0.75 4.76 4.55 2k7hA17 ASN 108 HB2 0.02 -0.01 -0.00 -0.04 2.88 2.85 2k7hA17 ASN 108 HB3 0.02 -0.08 -0.09 -0.04 2.79 2.60 2k7hA17 ASN 108 HD21 0.01 0.00 0.04 -0.04 7.03 7.04 2k7hA17 ASN 108 HD22 0.02 0.01 -0.01 -0.04 7.74 7.71 2k7hA17 GLY 109 H 0.02 0.18 -0.19 -0.55 8.43 7.89 2k7hA17 GLY 109 HA2 0.01 0.00 0.25 -0.51 4.01 3.77 2k7hA17 GLY 109 HA3 0.01 0.21 0.79 -0.51 4.01 4.51 2k7hA17 GLY 110 H 0.02 -0.09 -0.06 -0.55 8.43 7.75 2k7hA17 GLY 110 HA2 0.03 0.16 0.45 -0.51 4.01 4.14 2k7hA17 GLY 110 HA3 0.04 0.06 0.27 -0.51 4.01 3.87 2k7hA17 SER 111 H 0.06 0.62 0.29 -0.55 8.46 8.87 2k7hA17 SER 111 HA 0.05 0.07 1.04 -0.75 4.49 4.90 2k7hA17 SER 111 HB2 0.10 -0.02 -0.06 -0.04 3.95 3.93 2k7hA17 SER 111 HB3 0.08 -0.14 -0.10 -0.04 3.93 3.74 2k7hA17 ALA 112 H 0.04 0.39 0.30 -0.55 8.40 8.59 2k7hA17 ALA 112 HA 0.03 0.33 1.01 -0.75 4.34 4.95 2k7hA17 ALA 112 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 2k7hA17 GLY 113 H 0.01 0.32 0.37 -0.55 8.43 8.59 2k7hA17 GLY 113 HA2 0.01 -0.04 0.37 -0.51 4.01 3.85 2k7hA17 GLY 113 HA3 0.02 0.44 0.60 -0.51 4.01 4.56 2k7hA17 LYS 114 H 0.01 0.15 0.24 -0.55 8.42 8.26 2k7hA17 LYS 114 HA -0.00 0.17 1.16 -0.75 4.32 4.89 2k7hA17 LYS 114 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 2k7hA17 LYS 114 HB3 0.00 0.08 0.11 -0.04 1.79 1.94 2k7hA17 LYS 114 HG2 0.00 0.04 -0.05 -0.04 1.46 1.41 2k7hA17 LYS 114 HG3 0.00 -0.10 -0.11 -0.04 1.46 1.21 2k7hA17 LYS 114 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.63 2k7hA17 LYS 114 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 2k7hA17 LYS 114 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2k7hA17 LYS 114 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 2k7hA17 LEU 115 H -0.00 0.99 0.36 -0.55 8.37 9.17 2k7hA17 LEU 115 HA 0.01 0.23 1.10 -0.75 4.35 4.93 2k7hA17 LEU 115 HB2 -0.05 0.00 -0.22 -0.04 1.64 1.34 2k7hA17 LEU 115 HB3 0.01 -0.08 -0.05 -0.04 1.64 1.48 2k7hA17 LEU 115 HG -0.01 -0.00 -0.09 -0.04 1.64 1.50 2k7hA17 LEU 115 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.72 2k7hA17 LEU 115 HD23 0.11 0.01 -0.31 -0.04 0.89 0.67 2k7hA17 THR 116 H 0.02 0.70 0.32 -0.55 8.28 8.77 2k7hA17 THR 116 HA 0.05 0.31 1.20 -0.75 4.39 5.21 2k7hA17 THR 116 HB -0.01 -0.05 0.22 -0.04 4.32 4.43 2k7hA17 THR 116 HG23 -0.00 -0.00 0.00 -0.04 1.22 1.18 2k7hA17 VAL 117 H 0.11 0.32 0.23 -0.55 8.24 8.34 2k7hA17 VAL 117 HA -0.18 0.29 1.17 -0.75 4.13 4.65 2k7hA17 VAL 117 HB 0.14 -0.07 0.08 -0.04 2.12 2.22 2k7hA17 VAL 117 HG13 -0.24 0.04 -0.06 -0.04 0.97 0.66 2k7hA17 VAL 117 HG23 0.27 0.00 -0.20 -0.04 0.95 0.98 2k7hA17 LYS 118 H -0.29 0.79 0.42 -0.55 8.42 8.79 2k7hA17 LYS 118 HA 0.02 0.30 1.16 -0.75 4.32 5.04 2k7hA17 LYS 118 HB2 -0.09 -0.02 0.02 -0.04 1.87 1.74 2k7hA17 LYS 118 HB3 -0.14 -0.15 0.22 -0.04 1.79 1.68 2k7hA17 LYS 118 HG2 -0.05 0.02 -0.20 -0.04 1.46 1.19 2k7hA17 LYS 118 HG3 -0.05 0.08 -0.00 -0.04 1.46 1.45 2k7hA17 LYS 118 HD2 -0.06 0.01 -0.09 -0.04 1.69 1.51 2k7hA17 LYS 118 HD3 -0.07 -0.02 -0.06 -0.04 1.68 1.48 2k7hA17 LYS 118 HE2 -0.10 -0.07 -0.04 -0.04 2.99 2.74 2k7hA17 LYS 118 HE3 -0.08 0.03 -0.11 -0.04 2.99 2.79 2k7hA17 TYR 119 H 0.23 0.88 0.41 -0.55 8.29 9.26 2k7hA17 TYR 119 HA 0.02 0.15 1.02 -0.75 4.56 4.99 2k7hA17 TYR 119 HB2 0.22 -0.03 -0.03 -0.04 3.06 3.18 2k7hA17 TYR 119 HB3 0.37 -0.08 0.16 -0.04 2.98 3.39 2k7hA17 TYR 119 HD2 0.17 -0.02 -0.27 -0.04 7.15 6.99 2k7hA17 TYR 119 HE2 0.07 0.02 -0.14 -0.04 6.85 6.76 2k7hA17 GLU 120 H -0.39 0.40 0.31 -0.55 8.60 8.38 2k7hA17 GLU 120 HA 0.00 0.21 1.12 -0.75 4.29 4.87 2k7hA17 GLU 120 HB2 -0.14 -0.17 0.27 -0.04 2.09 2.01 2k7hA17 GLU 120 HB3 -0.06 0.05 0.10 -0.04 1.99 2.04 2k7hA17 GLU 120 HG2 -0.06 -0.00 -0.09 -0.04 2.34 2.14 2k7hA17 GLU 120 HG3 -0.11 0.03 -0.10 -0.04 2.34 2.12 2k7hA17 THR 121 H 0.05 0.95 0.49 -0.55 8.28 9.22 2k7hA17 THR 121 HA 0.11 0.10 1.12 -0.75 4.39 4.97 2k7hA17 THR 121 HB 0.20 0.08 0.21 -0.04 4.32 4.77 2k7hA17 THR 121 HG23 0.53 -0.09 -0.27 -0.04 1.22 1.35 2k7hA17 LYS 122 H 0.07 0.32 0.12 -0.55 8.42 8.37 2k7hA17 LYS 122 HA 0.01 0.06 0.42 -0.75 4.32 4.05 2k7hA17 LYS 122 HB2 0.04 -0.07 0.09 -0.04 1.87 1.88 2k7hA17 LYS 122 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 2k7hA17 LYS 122 HG2 0.02 0.02 -0.05 -0.04 1.46 1.40 2k7hA17 LYS 122 HG3 0.03 0.03 -0.15 -0.04 1.46 1.33 2k7hA17 LYS 122 HD2 0.03 -0.08 0.00 -0.04 1.69 1.60 2k7hA17 LYS 122 HD3 0.02 -0.05 0.00 -0.04 1.68 1.61 2k7hA17 LYS 122 HE2 0.02 0.11 -0.00 -0.04 2.99 3.07 2k7hA17 LYS 122 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 2k7hA17 GLY 123 H 0.05 0.17 -0.28 -0.55 8.43 7.83 2k7hA17 GLY 123 HA2 0.01 0.10 0.28 -0.51 4.01 3.89 2k7hA17 GLY 123 HA3 0.02 -0.04 0.51 -0.51 4.01 3.99 2k7hA17 ASP 124 H 0.02 0.10 0.09 -0.55 8.40 8.08 2k7hA17 ASP 124 HA 0.04 0.12 0.40 -0.75 4.63 4.43 2k7hA17 ASP 124 HB2 0.03 -0.06 0.09 -0.04 2.71 2.73 2k7hA17 ASP 124 HB3 0.03 0.01 0.04 -0.04 2.70 2.74 2k7hA17 ALA 125 H 0.05 -0.08 -0.22 -0.55 8.40 7.60 2k7hA17 ALA 125 HA 0.05 -0.03 0.36 -0.75 4.34 3.98 2k7hA17 ALA 125 HB3 0.06 -0.00 0.06 -0.04 1.41 1.49 2k7hA17 GLU 126 H 0.06 0.08 0.19 -0.55 8.60 8.39 2k7hA17 GLU 126 HA 0.18 0.20 0.77 -0.75 4.29 4.69 2k7hA17 GLU 126 HB2 0.09 -0.08 0.09 -0.04 2.09 2.15 2k7hA17 GLU 126 HB3 0.07 -0.01 -0.02 -0.04 1.99 2.00 2k7hA17 GLU 126 HG2 0.60 -0.08 -0.04 -0.04 2.34 2.78 2k7hA17 GLU 126 HG3 0.25 0.38 -0.24 -0.04 2.34 2.69 2k7hA17 PRO 127 HA -0.07 0.01 0.42 -0.51 4.44 4.29 2k7hA17 PRO 127 HB2 -0.30 -0.02 -0.05 -0.04 2.28 1.87 2k7hA17 PRO 127 HB3 -0.13 0.01 0.02 -0.04 2.02 1.88 2k7hA17 PRO 127 HG2 -0.70 0.01 -0.08 -0.04 2.03 1.22 2k7hA17 PRO 127 HG3 -1.22 0.07 -0.07 -0.04 2.03 0.77 2k7hA17 PRO 127 HD2 -0.03 0.17 0.12 -0.04 3.68 3.91 2k7hA17 PRO 127 HD3 0.13 0.20 0.01 -0.04 3.65 3.95 2k7hA17 ASN 128 H -0.11 0.04 0.18 -0.55 8.53 8.09 2k7hA17 ASN 128 HA -0.13 0.29 0.72 -0.75 4.76 4.88 2k7hA17 ASN 128 HB2 -0.08 -0.21 0.09 -0.04 2.88 2.64 2k7hA17 ASN 128 HB3 -0.07 0.05 0.17 -0.04 2.79 2.90 2k7hA17 ASN 128 HD21 -0.04 -0.03 0.05 -0.04 7.03 6.97 2k7hA17 ASN 128 HD22 -0.03 0.08 0.04 -0.04 7.74 7.79 2k7hA17 GLN 129 H -0.10 0.23 0.16 -0.55 8.47 8.21 2k7hA17 GLN 129 HA -0.17 0.12 0.34 -0.75 4.36 3.90 2k7hA17 GLN 129 HB2 -0.07 0.07 0.16 -0.04 2.15 2.27 2k7hA17 GLN 129 HB3 -0.07 -0.02 0.08 -0.04 2.02 1.96 2k7hA17 GLN 129 HG2 -0.10 -0.02 -0.06 -0.04 2.40 2.18 2k7hA17 GLN 129 HG3 -0.09 0.04 0.06 -0.04 2.39 2.36 2k7hA17 GLN 129 HE21 -0.03 0.00 0.00 -0.04 6.97 6.90 2k7hA17 GLN 129 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 2k7hA17 ASP 130 H -0.08 0.07 -0.24 -0.55 8.40 7.60 2k7hA17 ASP 130 HA -0.07 0.10 0.40 -0.75 4.63 4.31 2k7hA17 ASP 130 HB2 -0.05 -0.05 0.06 -0.04 2.71 2.63 2k7hA17 ASP 130 HB3 -0.04 0.07 0.01 -0.04 2.70 2.69 2k7hA17 GLU 131 H -0.09 0.04 -0.22 -0.55 8.60 7.78 2k7hA17 GLU 131 HA -0.05 0.05 0.38 -0.75 4.29 3.91 2k7hA17 GLU 131 HB2 -0.14 0.09 0.16 -0.04 2.09 2.16 2k7hA17 GLU 131 HB3 -0.07 0.06 0.01 -0.04 1.99 1.96 2k7hA17 GLU 131 HG2 -0.03 0.06 0.05 -0.04 2.34 2.38 2k7hA17 GLU 131 HG3 -0.06 -0.08 0.11 -0.04 2.34 2.27 2k7hA17 LEU 132 H -0.20 0.51 -0.26 -0.55 8.37 7.87 2k7hA17 LEU 132 HA -0.18 0.04 0.34 -0.75 4.35 3.79 2k7hA17 LEU 132 HB2 -0.37 0.11 0.08 -0.04 1.64 1.43 2k7hA17 LEU 132 HB3 -0.55 -0.02 -0.04 -0.04 1.64 0.99 2k7hA17 LEU 132 HG -0.38 0.03 -0.14 -0.04 1.64 1.10 2k7hA17 LEU 132 HD13 -0.25 0.00 -0.16 -0.04 0.93 0.48 2k7hA17 LEU 132 HD23 -0.58 0.01 -0.09 -0.04 0.89 0.19 2k7hA17 LYS 133 H -0.15 0.47 -0.25 -0.55 8.42 7.93 2k7hA17 LYS 133 HA -0.12 0.02 0.44 -0.75 4.32 3.91 2k7hA17 LYS 133 HB2 -0.11 0.03 0.12 -0.04 1.87 1.88 2k7hA17 LYS 133 HB3 -0.07 0.09 0.17 -0.04 1.79 1.94 2k7hA17 LYS 133 HG2 -0.04 -0.03 -0.13 -0.04 1.46 1.21 2k7hA17 LYS 133 HG3 -0.06 -0.01 0.04 -0.04 1.46 1.39 2k7hA17 LYS 133 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.58 2k7hA17 LYS 133 HD3 -0.04 -0.00 -0.02 -0.04 1.68 1.57 2k7hA17 LYS 133 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 2k7hA17 LYS 133 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 2k7hA17 THR 134 H -0.06 0.62 -0.06 -0.55 8.28 8.23 2k7hA17 THR 134 HA -0.01 -0.01 0.39 -0.75 4.39 4.01 2k7hA17 THR 134 HB -0.01 0.12 0.14 -0.04 4.32 4.53 2k7hA17 THR 134 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.14 2k7hA17 GLY 135 H -0.01 0.52 -0.28 -0.55 8.43 8.12 2k7hA17 GLY 135 HA2 0.07 0.02 0.40 -0.51 4.01 4.00 2k7hA17 GLY 135 HA3 0.09 0.09 0.29 -0.51 4.01 3.96 2k7hA17 LYS 136 H 0.00 0.44 -0.29 -0.55 8.42 8.02 2k7hA17 LYS 136 HA 0.10 0.01 0.44 -0.75 4.32 4.12 2k7hA17 LYS 136 HB2 -0.03 0.16 0.21 -0.04 1.87 2.18 2k7hA17 LYS 136 HB3 0.01 -0.06 -0.00 -0.04 1.79 1.70 2k7hA17 LYS 136 HG2 0.08 -0.05 -0.02 -0.04 1.46 1.44 2k7hA17 LYS 136 HG3 -0.05 0.20 0.04 -0.04 1.46 1.61 2k7hA17 LYS 136 HD2 -0.10 -0.01 -0.03 -0.04 1.69 1.51 2k7hA17 LYS 136 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.55 2k7hA17 LYS 136 HE2 0.00 -0.03 -0.10 -0.04 2.99 2.82 2k7hA17 LYS 136 HE3 -0.19 0.03 -0.09 -0.04 2.99 2.71 2k7hA17 ALA 137 H 0.01 0.59 -0.10 -0.55 8.40 8.35 2k7hA17 ALA 137 HA 0.01 -0.00 0.39 -0.75 4.34 3.98 2k7hA17 ALA 137 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 2k7hA17 LYS 138 H 0.03 0.41 -0.40 -0.55 8.42 7.91 2k7hA17 LYS 138 HA 0.02 0.05 0.49 -0.75 4.32 4.12 2k7hA17 LYS 138 HB2 0.05 0.14 0.14 -0.04 1.87 2.16 2k7hA17 LYS 138 HB3 0.04 -0.05 -0.04 -0.04 1.79 1.69 2k7hA17 LYS 138 HG2 0.03 -0.05 -0.02 -0.04 1.46 1.37 2k7hA17 LYS 138 HG3 0.03 0.17 0.03 -0.04 1.46 1.64 2k7hA17 LYS 138 HD2 0.05 0.04 -0.05 -0.04 1.69 1.68 2k7hA17 LYS 138 HD3 0.04 -0.04 -0.06 -0.04 1.68 1.58 2k7hA17 LYS 138 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.89 2k7hA17 LYS 138 HE3 0.02 0.01 -0.09 -0.04 2.99 2.89 2k7hA17 ALA 139 H 0.05 0.54 -0.03 -0.55 8.40 8.42 2k7hA17 ALA 139 HA -0.02 0.05 0.53 -0.75 4.34 4.14 2k7hA17 ALA 139 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 2k7hA17 ASP 140 H 0.02 0.78 -0.16 -0.55 8.40 8.49 2k7hA17 ASP 140 HA 0.03 -0.03 0.38 -0.75 4.63 4.26 2k7hA17 ASP 140 HB2 0.02 -0.02 0.03 -0.04 2.71 2.70 2k7hA17 ASP 140 HB3 0.02 0.06 0.14 -0.04 2.70 2.88 2k7hA17 ALA 141 H 0.01 0.39 -0.40 -0.55 8.40 7.86 2k7hA17 ALA 141 HA 0.02 -0.01 0.32 -0.75 4.34 3.92 2k7hA17 ALA 141 HB3 -0.01 0.06 0.04 -0.04 1.41 1.46 2k7hA17 LEU 142 H -0.02 0.28 -0.55 -0.55 8.37 7.53 2k7hA17 LEU 142 HA -0.07 0.02 0.31 -0.75 4.35 3.86 2k7hA17 LEU 142 HB2 -0.06 0.31 0.16 -0.04 1.64 2.01 2k7hA17 LEU 142 HB3 -0.09 -0.04 -0.04 -0.04 1.64 1.43 2k7hA17 LEU 142 HG -0.05 0.09 0.07 -0.04 1.64 1.70 2k7hA17 LEU 142 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2k7hA17 LEU 142 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.70 2k7hA17 PHE 143 H 0.11 0.35 -0.17 -0.55 8.34 8.07 2k7hA17 PHE 143 HA -0.06 0.01 0.38 -0.75 4.62 4.19 2k7hA17 PHE 143 HB2 -0.03 -0.00 0.07 -0.04 3.15 3.14 2k7hA17 PHE 143 HB3 -0.02 0.12 0.15 -0.04 3.06 3.27 2k7hA17 PHE 143 HD2 0.01 0.02 -0.11 -0.04 7.28 7.16 2k7hA17 PHE 143 HE2 0.03 0.03 -0.12 -0.04 7.38 7.28 2k7hA17 PHE 143 HZ 0.04 -0.01 -0.16 -0.04 7.32 7.15 2k7hA17 LYS 144 H 0.16 0.51 -0.07 -0.55 8.42 8.46 2k7hA17 LYS 144 HA -0.12 -0.05 0.35 -0.75 4.32 3.75 2k7hA17 LYS 144 HB2 0.02 0.08 0.08 -0.04 1.87 2.01 2k7hA17 LYS 144 HB3 0.01 -0.03 0.02 -0.04 1.79 1.76 2k7hA17 LYS 144 HG2 0.17 -0.03 0.01 -0.04 1.46 1.56 2k7hA17 LYS 144 HG3 0.20 0.13 0.04 -0.04 1.46 1.79 2k7hA17 LYS 144 HD2 0.08 -0.03 -0.07 -0.04 1.69 1.63 2k7hA17 LYS 144 HD3 0.05 -0.00 -0.11 -0.04 1.68 1.57 2k7hA17 LYS 144 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.95 2k7hA17 LYS 144 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 2k7hA17 ALA 145 H -0.06 0.76 -0.35 -0.55 8.40 8.20 2k7hA17 ALA 145 HA -0.05 -0.00 0.36 -0.75 4.34 3.89 2k7hA17 ALA 145 HB3 -0.07 0.05 0.04 -0.04 1.41 1.38 2k7hA17 ILE 146 H -0.18 0.52 -0.08 -0.55 8.25 7.97 2k7hA17 ILE 146 HA -0.18 0.05 0.39 -0.75 4.18 3.69 2k7hA17 ILE 146 HB -0.29 0.02 0.13 -0.04 1.89 1.71 2k7hA17 ILE 146 HG12 -0.22 -0.04 -0.11 -0.04 1.49 1.08 2k7hA17 ILE 146 HG13 -0.17 -0.00 0.01 -0.04 1.21 1.00 2k7hA17 ILE 146 HG23 -0.23 -0.03 -0.16 -0.04 0.93 0.48 2k7hA17 ILE 146 HD13 -0.16 0.02 -0.07 -0.04 0.88 0.64 2k7hA17 GLU 147 H -0.48 0.75 0.03 -0.55 8.60 8.35 2k7hA17 GLU 147 HA -0.24 -0.04 0.33 -0.75 4.29 3.59 2k7hA17 GLU 147 HB2 -1.01 -0.04 0.02 -0.04 2.09 1.01 2k7hA17 GLU 147 HB3 -0.52 0.05 0.08 -0.04 1.99 1.56 2k7hA17 GLU 147 HG2 -0.05 -0.01 -0.05 -0.04 2.34 2.19 2k7hA17 GLU 147 HG3 -0.10 0.05 -0.34 -0.04 2.34 1.91 2k7hA17 ALA 148 H -0.14 0.90 -0.17 -0.55 8.40 8.45 2k7hA17 ALA 148 HA -0.04 -0.08 0.39 -0.75 4.34 3.84 2k7hA17 ALA 148 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 2k7hA17 TYR 149 H 0.00 0.42 -0.48 -0.55 8.29 7.69 2k7hA17 TYR 149 HA -0.10 0.01 0.41 -0.75 4.56 4.12 2k7hA17 TYR 149 HB2 -0.17 0.07 0.09 -0.04 3.06 3.01 2k7hA17 TYR 149 HB3 -0.21 0.14 0.15 -0.04 2.98 3.02 2k7hA17 TYR 149 HD2 -0.26 0.07 -0.33 -0.04 7.15 6.58 2k7hA17 TYR 149 HE2 -0.38 -0.01 -0.08 -0.04 6.85 6.33 2k7hA17 LEU 150 H -0.01 0.45 -0.25 -0.55 8.37 8.02 2k7hA17 LEU 150 HA 0.01 0.06 0.44 -0.75 4.35 4.10 2k7hA17 LEU 150 HB2 -0.00 0.02 0.09 -0.04 1.64 1.71 2k7hA17 LEU 150 HB3 0.08 -0.06 -0.02 -0.04 1.64 1.60 2k7hA17 LEU 150 HG -0.07 0.36 0.09 -0.04 1.64 1.97 2k7hA17 LEU 150 HD13 -0.04 -0.06 -0.11 -0.04 0.93 0.69 2k7hA17 LEU 150 HD23 -0.12 -0.01 -0.14 -0.04 0.89 0.58 2k7hA17 LEU 151 H -0.03 0.45 -0.08 -0.55 8.37 8.16 2k7hA17 LEU 151 HA 0.00 0.03 0.33 -0.75 4.35 3.96 2k7hA17 LEU 151 HB2 -0.02 0.10 0.06 -0.04 1.64 1.74 2k7hA17 LEU 151 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 2k7hA17 LEU 151 HG -0.01 0.15 0.03 -0.04 1.64 1.76 2k7hA17 LEU 151 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2k7hA17 LEU 151 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 2k7hA17 ALA 152 H -0.09 0.36 -0.47 -0.55 8.40 7.65 2k7hA17 ALA 152 HA -0.05 -0.01 0.45 -0.75 4.34 3.98 2k7hA17 ALA 152 HB3 -0.12 0.01 0.09 -0.04 1.41 1.35 2k7hA17 HIS 153 H -0.05 0.34 -0.67 -0.55 8.41 7.48 2k7hA17 HIS 153 HA -0.12 0.13 0.95 -0.75 4.63 4.84 2k7hA17 HIS 153 HB2 -0.40 0.25 0.15 -0.04 3.26 3.23 2k7hA17 HIS 153 HB3 -0.03 -0.21 0.12 -0.04 3.20 3.03 2k7hA17 HIS 153 HD2 0.01 -0.08 -0.03 -0.04 6.97 6.83 2k7hA17 HIS 153 HE1 -0.14 -0.02 -0.03 -0.04 7.75 7.51 2k7hA17 PRO 154 HA 0.02 0.15 0.43 -0.51 4.44 4.53 2k7hA17 PRO 154 HB2 -0.02 -0.02 -0.02 -0.04 2.28 2.18 2k7hA17 PRO 154 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 2k7hA17 PRO 154 HG2 -0.07 -0.04 0.04 -0.04 2.03 1.92 2k7hA17 PRO 154 HG3 -0.06 0.03 0.04 -0.04 2.03 2.01 2k7hA17 PRO 154 HD2 -0.20 0.07 0.22 -0.04 3.68 3.72 2k7hA17 PRO 154 HD3 -0.08 0.29 -0.14 -0.04 3.65 3.67 2k7hA17 ASP 155 H -0.02 0.10 -0.24 -0.55 8.40 7.69 2k7hA17 ASP 155 HA 0.01 0.07 0.42 -0.75 4.63 4.37 2k7hA17 ASP 155 HB2 0.04 0.01 -0.02 -0.04 2.71 2.70 2k7hA17 ASP 155 HB3 0.02 -0.02 0.03 -0.04 2.70 2.69 2k7hA17 TYR 156 H 0.20 0.19 -0.49 -0.55 8.29 7.64 2k7hA17 TYR 156 HA 0.05 -0.02 0.48 -0.75 4.56 4.32 2k7hA17 TYR 156 HB2 0.14 -0.06 0.04 -0.04 3.06 3.14 2k7hA17 TYR 156 HB3 0.08 0.21 0.11 -0.04 2.98 3.34 2k7hA17 TYR 156 HD2 0.06 -0.02 -0.15 -0.04 7.15 6.99 2k7hA17 TYR 156 HE2 0.00 -0.04 -0.08 -0.04 6.85 6.69 2k7hA17 ASN 157 H -0.58 0.13 0.07 -0.55 8.53 7.61 2k7hA17 ASN 157 HA -0.09 0.18 0.52 -0.75 4.76 4.61 2k7hA17 ASN 157 HB2 -0.12 -0.01 0.00 -0.04 2.88 2.71 2k7hA17 ASN 157 HB3 -0.07 -0.07 0.03 -0.04 2.79 2.65 2k7hA17 ASN 157 HD21 -0.05 -0.10 -0.09 -0.04 7.03 6.76 2k7hA17 ASN 157 HD22 -0.02 0.06 -0.13 -0.04 7.74 7.61