============================================================================= 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 -27.805 -6.926 39.563 -99.200 -91.000 PHE 5 1.000 -21.335 -9.587 39.481 -99.200 -91.000 TYR 19 0.840 -3.098 -0.191 27.224 -99.200 -91.000 PHE 37 1.000 -12.783 -10.208 11.478 -99.200 -91.000 PHE 57 1.000 -19.267 -14.188 15.569 -99.200 -91.000 PHE 65 1.000 -24.820 -7.751 14.507 -99.200 -91.000 HIS 68 0.900 -16.924 -5.996 20.823 -99.200 -91.000 TYR 80 0.840 -9.516 -2.047 27.181 -99.200 -91.000 TYR 82 0.840 -14.846 -4.244 26.278 -99.200 -91.000 PHE 99 1.000 -17.873 -7.320 29.353 -99.200 -91.000 TYR 119 0.840 -25.679 -7.890 32.513 -99.200 -91.000 PHE 143 1.000 -6.536 -11.279 27.699 -99.200 -91.000 TYR 149 0.840 -1.827 -13.001 15.903 -99.200 -91.000 HIS 153 0.900 1.786 -14.293 13.711 -99.200 -91.000 TYR 156 0.840 2.456 -7.983 18.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7hA20 GLY 1 HA2 -0.09 0.03 0.15 -0.51 4.01 3.58 2k7hA20 GLY 1 HA3 -0.02 0.01 0.19 -0.51 4.01 3.69 2k7hA20 VAL 2 H -0.46 0.24 0.16 -0.55 8.24 7.63 2k7hA20 VAL 2 HA -0.06 0.27 1.16 -0.75 4.13 4.75 2k7hA20 VAL 2 HB -0.18 -0.06 0.09 -0.04 2.12 1.93 2k7hA20 VAL 2 HG13 -0.06 -0.04 -0.14 -0.04 0.97 0.68 2k7hA20 VAL 2 HG23 -0.08 -0.03 -0.22 -0.04 0.95 0.59 2k7hA20 PHE 3 H 0.23 0.62 0.36 -0.55 8.34 8.99 2k7hA20 PHE 3 HA -0.07 0.16 1.01 -0.75 4.62 4.96 2k7hA20 PHE 3 HB2 0.29 -0.05 0.09 -0.04 3.15 3.44 2k7hA20 PHE 3 HB3 0.09 0.01 0.02 -0.04 3.06 3.14 2k7hA20 PHE 3 HD2 0.06 -0.02 -0.07 -0.04 7.28 7.21 2k7hA20 PHE 3 HE2 0.03 0.05 -0.07 -0.04 7.38 7.35 2k7hA20 PHE 3 HZ 0.02 0.03 -0.06 -0.04 7.32 7.26 2k7hA20 THR 4 H -0.18 0.19 0.22 -0.55 8.28 7.95 2k7hA20 THR 4 HA 0.08 0.34 1.24 -0.75 4.39 5.30 2k7hA20 THR 4 HB -0.12 -0.05 0.11 -0.04 4.32 4.22 2k7hA20 THR 4 HG23 -0.02 -0.04 -0.08 -0.04 1.22 1.04 2k7hA20 PHE 5 H 0.19 0.60 0.38 -0.55 8.34 8.96 2k7hA20 PHE 5 HA 0.03 0.14 0.95 -0.75 4.62 4.99 2k7hA20 PHE 5 HB2 0.05 -0.05 0.08 -0.04 3.15 3.19 2k7hA20 PHE 5 HB3 0.03 0.04 -0.02 -0.04 3.06 3.07 2k7hA20 PHE 5 HD2 0.05 0.01 -0.16 -0.04 7.28 7.14 2k7hA20 PHE 5 HE2 0.04 -0.01 -0.10 -0.04 7.38 7.27 2k7hA20 PHE 5 HZ -0.09 0.00 -0.05 -0.04 7.32 7.14 2k7hA20 GLU 6 H 0.08 0.16 0.20 -0.55 8.60 8.49 2k7hA20 GLU 6 HA 0.06 0.26 1.16 -0.75 4.29 5.02 2k7hA20 GLU 6 HB2 0.01 -0.04 0.09 -0.04 2.09 2.10 2k7hA20 GLU 6 HB3 0.03 -0.04 0.18 -0.04 1.99 2.11 2k7hA20 GLU 6 HG2 0.02 0.07 -0.13 -0.04 2.34 2.26 2k7hA20 GLU 6 HG3 0.02 0.01 -0.02 -0.04 2.34 2.31 2k7hA20 ASP 7 H 0.04 1.03 0.52 -0.55 8.40 9.44 2k7hA20 ASP 7 HA 0.03 0.15 0.95 -0.75 4.63 5.01 2k7hA20 ASP 7 HB2 0.04 -0.00 -0.01 -0.04 2.71 2.70 2k7hA20 ASP 7 HB3 -0.00 0.08 0.02 -0.04 2.70 2.76 2k7hA20 GLU 8 H -0.00 0.13 0.19 -0.55 8.60 8.38 2k7hA20 GLU 8 HA -0.01 0.16 0.92 -0.75 4.29 4.60 2k7hA20 GLU 8 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 2k7hA20 GLU 8 HB3 -0.01 0.05 0.04 -0.04 1.99 2.03 2k7hA20 GLU 8 HG2 0.00 -0.04 -0.05 -0.04 2.34 2.21 2k7hA20 GLU 8 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 2k7hA20 ILE 9 H -0.02 0.24 0.15 -0.55 8.25 8.08 2k7hA20 ILE 9 HA -0.11 0.17 0.92 -0.75 4.18 4.41 2k7hA20 ILE 9 HB -0.04 -0.03 0.01 -0.04 1.89 1.78 2k7hA20 ILE 9 HG12 -0.13 0.06 -0.28 -0.04 1.49 1.10 2k7hA20 ILE 9 HG13 -0.05 -0.07 -0.40 -0.04 1.21 0.65 2k7hA20 ILE 9 HG23 -0.23 0.00 -0.17 -0.04 0.93 0.50 2k7hA20 ILE 9 HD13 -0.05 0.04 -0.16 -0.04 0.88 0.66 2k7hA20 ASN 10 H -0.07 0.22 0.10 -0.55 8.53 8.23 2k7hA20 ASN 10 HA 0.01 0.24 1.00 -0.75 4.76 5.24 2k7hA20 ASN 10 HB2 0.00 -0.00 0.06 -0.04 2.88 2.90 2k7hA20 ASN 10 HB3 0.01 0.02 0.02 -0.04 2.79 2.80 2k7hA20 ASN 10 HD21 -0.00 0.11 -0.14 -0.04 7.03 6.95 2k7hA20 ASN 10 HD22 -0.01 -0.05 -0.23 -0.04 7.74 7.41 2k7hA20 SER 11 H 0.04 0.39 0.18 -0.55 8.46 8.52 2k7hA20 SER 11 HA 0.09 0.18 0.70 -0.75 4.49 4.71 2k7hA20 SER 11 HB2 0.26 0.08 -0.02 -0.04 3.95 4.23 2k7hA20 SER 11 HB3 0.15 -0.01 -0.14 -0.04 3.93 3.89 2k7hA20 PRO 12 HA 0.04 0.08 0.39 -0.51 4.44 4.43 2k7hA20 PRO 12 HB2 0.03 0.06 0.06 -0.04 2.28 2.39 2k7hA20 PRO 12 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 2k7hA20 PRO 12 HG2 0.04 0.05 -0.04 -0.04 2.03 2.05 2k7hA20 PRO 12 HG3 0.03 0.05 0.03 -0.04 2.03 2.11 2k7hA20 PRO 12 HD2 0.08 0.10 0.19 -0.04 3.68 4.01 2k7hA20 PRO 12 HD3 0.05 0.14 0.09 -0.04 3.65 3.89 2k7hA20 VAL 13 H 0.07 -0.05 -0.72 -0.55 8.24 7.00 2k7hA20 VAL 13 HA 0.05 0.16 0.61 -0.75 4.13 4.20 2k7hA20 VAL 13 HB 0.08 -0.04 -0.07 -0.04 2.12 2.04 2k7hA20 VAL 13 HG13 0.06 0.03 -0.06 -0.04 0.97 0.96 2k7hA20 VAL 13 HG23 0.03 0.02 -0.11 -0.04 0.95 0.85 2k7hA20 ALA 14 H 0.06 0.14 0.12 -0.55 8.40 8.17 2k7hA20 ALA 14 HA 0.05 0.21 0.33 -0.75 4.34 4.18 2k7hA20 ALA 14 HB3 0.06 -0.01 0.10 -0.04 1.41 1.51 2k7hA20 PRO 15 HA 0.13 0.11 0.31 -0.51 4.44 4.47 2k7hA20 PRO 15 HB2 0.05 0.12 -0.20 -0.04 2.28 2.21 2k7hA20 PRO 15 HB3 0.07 0.06 -0.15 -0.04 2.02 1.95 2k7hA20 PRO 15 HG2 0.04 -0.03 0.06 -0.04 2.03 2.06 2k7hA20 PRO 15 HG3 0.04 0.06 -0.07 -0.04 2.03 2.01 2k7hA20 PRO 15 HD2 0.05 0.08 0.18 -0.04 3.68 3.94 2k7hA20 PRO 15 HD3 0.05 0.34 -0.06 -0.04 3.65 3.94 2k7hA20 ALA 16 H 0.06 0.17 -0.11 -0.55 8.40 7.97 2k7hA20 ALA 16 HA 0.08 0.14 0.43 -0.75 4.34 4.24 2k7hA20 ALA 16 HB3 0.04 0.03 0.05 -0.04 1.41 1.48 2k7hA20 THR 17 H 0.09 0.06 -0.28 -0.55 8.28 7.59 2k7hA20 THR 17 HA 0.11 0.12 0.51 -0.75 4.39 4.38 2k7hA20 THR 17 HB 0.11 0.01 0.03 -0.04 4.32 4.43 2k7hA20 THR 17 HG23 0.24 -0.03 -0.10 -0.04 1.22 1.29 2k7hA20 LEU 18 H 0.11 0.54 -0.17 -0.55 8.37 8.31 2k7hA20 LEU 18 HA 0.04 0.07 0.33 -0.75 4.35 4.04 2k7hA20 LEU 18 HB2 0.09 0.00 -0.10 -0.04 1.64 1.58 2k7hA20 LEU 18 HB3 0.13 -0.01 -0.03 -0.04 1.64 1.68 2k7hA20 LEU 18 HG 0.09 -0.04 -0.25 -0.04 1.64 1.41 2k7hA20 LEU 18 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.71 2k7hA20 LEU 18 HD23 0.28 -0.01 -0.18 -0.04 0.89 0.94 2k7hA20 TYR 19 H 0.21 0.52 -0.32 -0.55 8.29 8.15 2k7hA20 TYR 19 HA 0.05 0.03 0.41 -0.75 4.56 4.29 2k7hA20 TYR 19 HB2 0.07 0.04 0.14 -0.04 3.06 3.27 2k7hA20 TYR 19 HB3 0.05 0.06 0.16 -0.04 2.98 3.21 2k7hA20 TYR 19 HD2 0.08 0.08 -0.12 -0.04 7.15 7.15 2k7hA20 TYR 19 HE2 0.13 -0.03 -0.26 -0.04 6.85 6.65 2k7hA20 LYS 20 H 0.18 0.40 -0.33 -0.55 8.42 8.12 2k7hA20 LYS 20 HA 0.03 -0.01 0.45 -0.75 4.32 4.04 2k7hA20 LYS 20 HB2 0.12 0.07 0.16 -0.04 1.87 2.18 2k7hA20 LYS 20 HB3 0.10 0.09 0.19 -0.04 1.79 2.13 2k7hA20 LYS 20 HG2 0.04 0.02 -0.02 -0.04 1.46 1.46 2k7hA20 LYS 20 HG3 0.04 -0.06 -0.23 -0.04 1.46 1.17 2k7hA20 LYS 20 HD2 0.04 -0.07 0.10 -0.04 1.69 1.72 2k7hA20 LYS 20 HD3 0.07 0.02 0.03 -0.04 1.68 1.76 2k7hA20 LYS 20 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2k7hA20 LYS 20 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2k7hA20 ALA 21 H 0.06 0.64 -0.17 -0.55 8.40 8.39 2k7hA20 ALA 21 HA -0.00 -0.10 0.49 -0.75 4.34 3.97 2k7hA20 ALA 21 HB3 -0.03 0.05 0.01 -0.04 1.41 1.40 2k7hA20 LEU 22 H -0.11 0.44 -0.42 -0.55 8.37 7.73 2k7hA20 LEU 22 HA -0.21 0.01 0.28 -0.75 4.35 3.68 2k7hA20 LEU 22 HB2 -0.17 0.07 0.26 -0.04 1.64 1.76 2k7hA20 LEU 22 HB3 -0.23 -0.08 -0.09 -0.04 1.64 1.20 2k7hA20 LEU 22 HG -0.08 0.07 -0.01 -0.04 1.64 1.58 2k7hA20 LEU 22 HD13 0.27 -0.04 -0.21 -0.04 0.93 0.90 2k7hA20 LEU 22 HD23 -0.11 -0.03 -0.05 -0.04 0.89 0.67 2k7hA20 VAL 23 H -0.39 0.43 -0.21 -0.55 8.24 7.52 2k7hA20 VAL 23 HA -0.39 0.15 0.72 -0.75 4.13 3.86 2k7hA20 VAL 23 HB -0.44 0.02 0.09 -0.04 2.12 1.75 2k7hA20 VAL 23 HG13 -0.25 -0.02 -0.06 -0.04 0.97 0.60 2k7hA20 VAL 23 HG23 -0.90 -0.03 -0.09 -0.04 0.95 -0.11 2k7hA20 THR 24 H -0.19 0.38 0.10 -0.55 8.28 8.01 2k7hA20 THR 24 HA -0.09 0.05 0.53 -0.75 4.39 4.13 2k7hA20 THR 24 HB -0.03 0.03 0.09 -0.04 4.32 4.38 2k7hA20 THR 24 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.15 2k7hA20 ASP 25 H -0.09 0.25 0.14 -0.55 8.40 8.15 2k7hA20 ASP 25 HA -0.09 0.05 0.57 -0.75 4.63 4.41 2k7hA20 ASP 25 HB2 0.05 -0.03 0.08 -0.04 2.71 2.76 2k7hA20 ASP 25 HB3 -0.14 0.12 0.15 -0.04 2.70 2.79 2k7hA20 ALA 26 H -0.17 0.10 -1.19 -0.55 8.40 6.59 2k7hA20 ALA 26 HA -0.22 0.04 0.37 -0.75 4.34 3.78 2k7hA20 ALA 26 HB3 -0.20 0.04 0.05 -0.04 1.41 1.25 2k7hA20 ASP 27 H -0.13 0.29 -0.18 -0.55 8.40 7.83 2k7hA20 ASP 27 HA -0.11 0.05 0.38 -0.75 4.63 4.20 2k7hA20 ASP 27 HB2 -0.08 0.05 0.05 -0.04 2.71 2.70 2k7hA20 ASP 27 HB3 -0.06 0.00 -0.01 -0.04 2.70 2.59 2k7hA20 ASN 28 H -0.15 0.08 -0.48 -0.55 8.53 7.43 2k7hA20 ASN 28 HA -0.19 0.12 0.59 -0.75 4.76 4.53 2k7hA20 ASN 28 HB2 -0.12 -0.03 0.10 -0.04 2.88 2.78 2k7hA20 ASN 28 HB3 -0.15 0.01 -0.03 -0.04 2.79 2.58 2k7hA20 ASN 28 HD21 -0.04 0.00 -0.02 -0.04 7.03 6.94 2k7hA20 ASN 28 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.62 2k7hA20 VAL 29 H -0.27 0.76 -0.07 -0.55 8.24 8.11 2k7hA20 VAL 29 HA -0.65 0.04 0.55 -0.75 4.13 3.32 2k7hA20 VAL 29 HB -0.40 0.01 0.04 -0.04 2.12 1.73 2k7hA20 VAL 29 HG13 -0.26 0.00 0.05 -0.04 0.97 0.71 2k7hA20 VAL 29 HG23 -0.47 -0.03 -0.03 -0.04 0.95 0.38 2k7hA20 ILE 30 H -0.27 0.65 -0.06 -0.55 8.25 8.01 2k7hA20 ILE 30 HA -0.18 -0.05 0.33 -0.75 4.18 3.52 2k7hA20 ILE 30 HB -0.22 0.14 0.12 -0.04 1.89 1.88 2k7hA20 ILE 30 HG12 -0.03 -0.11 -0.02 -0.04 1.49 1.30 2k7hA20 ILE 30 HG13 -0.15 -0.04 0.05 -0.04 1.21 1.04 2k7hA20 ILE 30 HG23 -0.02 -0.04 -0.16 -0.04 0.93 0.66 2k7hA20 ILE 30 HD13 -0.08 -0.07 -0.17 -0.04 0.88 0.52 2k7hA20 PRO 31 HA -1.82 -0.02 0.32 -0.51 4.44 2.41 2k7hA20 PRO 31 HB2 -0.39 0.04 -0.11 -0.04 2.28 1.78 2k7hA20 PRO 31 HB3 -1.04 -0.07 -0.01 -0.04 2.02 0.85 2k7hA20 PRO 31 HG2 -0.34 0.28 -0.00 -0.04 2.03 1.93 2k7hA20 PRO 31 HG3 -0.34 0.07 0.13 -0.04 2.03 1.85 2k7hA20 PRO 31 HD2 -0.37 -0.21 -1.10 -0.04 3.68 1.96 2k7hA20 PRO 31 HD3 -0.48 0.17 0.00 -0.04 3.65 3.31 2k7hA20 LYS 32 H -0.37 0.23 -0.41 -0.55 8.42 7.32 2k7hA20 LYS 32 HA -0.09 0.08 0.51 -0.75 4.32 4.08 2k7hA20 LYS 32 HB2 -0.63 0.01 0.14 -0.04 1.87 1.36 2k7hA20 LYS 32 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.67 2k7hA20 LYS 32 HG2 -0.09 -0.04 -0.04 -0.04 1.46 1.25 2k7hA20 LYS 32 HG3 -0.25 0.21 0.06 -0.04 1.46 1.44 2k7hA20 LYS 32 HD2 -0.36 -0.01 -0.04 -0.04 1.69 1.24 2k7hA20 LYS 32 HD3 0.06 -0.03 -0.02 -0.04 1.68 1.64 2k7hA20 LYS 32 HE2 0.06 -0.05 -0.03 -0.04 2.99 2.94 2k7hA20 LYS 32 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.88 2k7hA20 ALA 33 H -0.27 0.94 -0.01 -0.55 8.40 8.51 2k7hA20 ALA 33 HA 0.01 -0.01 0.36 -0.75 4.34 3.95 2k7hA20 ALA 33 HB3 -0.13 -0.07 -0.03 -0.04 1.41 1.15 2k7hA20 LEU 34 H -0.05 0.47 -0.09 -0.55 8.37 8.15 2k7hA20 LEU 34 HA 0.03 -0.08 0.42 -0.75 4.35 3.97 2k7hA20 LEU 34 HB2 0.11 -0.02 0.08 -0.04 1.64 1.77 2k7hA20 LEU 34 HB3 0.32 0.13 0.15 -0.04 1.64 2.20 2k7hA20 LEU 34 HG 0.17 -0.19 -0.36 -0.04 1.64 1.22 2k7hA20 LEU 34 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.89 2k7hA20 LEU 34 HD23 0.26 0.00 -0.14 -0.04 0.89 0.97 2k7hA20 ASP 35 H 0.04 0.11 0.28 -0.55 8.40 8.28 2k7hA20 ASP 35 HA 0.05 0.21 0.42 -0.75 4.63 4.56 2k7hA20 ASP 35 HB2 0.04 -0.12 0.16 -0.04 2.71 2.75 2k7hA20 ASP 35 HB3 0.04 -0.03 0.06 -0.04 2.70 2.73 2k7hA20 SER 36 H 0.09 0.01 -0.20 -0.55 8.46 7.81 2k7hA20 SER 36 HA 0.07 0.22 0.70 -0.75 4.49 4.73 2k7hA20 SER 36 HB2 0.10 -0.00 0.13 -0.04 3.95 4.14 2k7hA20 SER 36 HB3 0.07 -0.08 0.22 -0.04 3.93 4.10 2k7hA20 PHE 37 H 0.22 0.50 -0.72 -0.55 8.34 7.78 2k7hA20 PHE 37 HA 0.09 -0.13 0.46 -0.75 4.62 4.29 2k7hA20 PHE 37 HB2 0.01 0.18 0.17 -0.04 3.15 3.47 2k7hA20 PHE 37 HB3 0.01 0.11 0.10 -0.04 3.06 3.24 2k7hA20 PHE 37 HD2 0.02 0.03 -0.27 -0.04 7.28 7.02 2k7hA20 PHE 37 HE2 0.02 -0.15 -0.21 -0.04 7.38 7.00 2k7hA20 PHE 37 HZ 0.02 -0.05 -0.29 -0.04 7.32 6.96 2k7hA20 LYS 38 H -0.70 0.28 0.40 -0.55 8.42 7.84 2k7hA20 LYS 38 HA -0.04 0.16 0.79 -0.75 4.32 4.48 2k7hA20 LYS 38 HB2 -0.13 -0.03 0.00 -0.04 1.87 1.67 2k7hA20 LYS 38 HB3 -0.25 0.05 0.14 -0.04 1.79 1.68 2k7hA20 LYS 38 HG2 -0.07 -0.01 -0.22 -0.04 1.46 1.11 2k7hA20 LYS 38 HG3 -0.05 -0.00 0.01 -0.04 1.46 1.38 2k7hA20 LYS 38 HD2 -0.09 -0.01 -0.09 -0.04 1.69 1.46 2k7hA20 LYS 38 HD3 -0.10 -0.02 -0.09 -0.04 1.68 1.43 2k7hA20 LYS 38 HE2 -0.05 -0.02 -0.07 -0.04 2.99 2.81 2k7hA20 LYS 38 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.88 2k7hA20 SER 39 H -0.82 0.27 0.32 -0.55 8.46 7.68 2k7hA20 SER 39 HA 0.37 0.10 0.37 -0.75 4.49 4.58 2k7hA20 SER 39 HB2 0.07 -0.05 0.12 -0.04 3.95 4.05 2k7hA20 SER 39 HB3 0.02 0.28 -0.11 -0.04 3.93 4.07 2k7hA20 VAL 40 H 0.21 0.22 0.15 -0.55 8.24 8.27 2k7hA20 VAL 40 HA 0.20 0.18 1.06 -0.75 4.13 4.81 2k7hA20 VAL 40 HB 0.42 0.01 -0.09 -0.04 2.12 2.43 2k7hA20 VAL 40 HG13 0.07 -0.00 0.07 -0.04 0.97 1.06 2k7hA20 VAL 40 HG23 0.14 0.02 -0.01 -0.04 0.95 1.05 2k7hA20 GLU 41 H 0.07 0.51 0.32 -0.55 8.60 8.95 2k7hA20 GLU 41 HA 0.03 0.18 0.98 -0.75 4.29 4.73 2k7hA20 GLU 41 HB2 0.01 0.02 -0.02 -0.04 2.09 2.06 2k7hA20 GLU 41 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 2k7hA20 GLU 41 HG2 0.00 0.02 -0.36 -0.04 2.34 1.96 2k7hA20 GLU 41 HG3 0.01 -0.09 0.15 -0.04 2.34 2.37 2k7hA20 ASN 42 H 0.02 0.16 0.20 -0.55 8.53 8.36 2k7hA20 ASN 42 HA 0.03 0.07 1.05 -0.75 4.76 5.16 2k7hA20 ASN 42 HB2 0.02 0.00 0.04 -0.04 2.88 2.90 2k7hA20 ASN 42 HB3 0.02 0.07 0.06 -0.04 2.79 2.90 2k7hA20 ASN 42 HD21 0.01 0.02 -0.07 -0.04 7.03 6.96 2k7hA20 ASN 42 HD22 0.01 0.02 -0.08 -0.04 7.74 7.65 2k7hA20 VAL 43 H 0.03 0.47 0.33 -0.55 8.24 8.52 2k7hA20 VAL 43 HA 0.00 0.20 0.94 -0.75 4.13 4.51 2k7hA20 VAL 43 HB 0.00 -0.00 0.02 -0.04 2.12 2.09 2k7hA20 VAL 43 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.68 2k7hA20 VAL 43 HG23 0.03 0.04 -0.11 -0.04 0.95 0.86 2k7hA20 GLU 44 H 0.02 0.33 0.36 -0.55 8.60 8.77 2k7hA20 GLU 44 HA 0.01 0.11 0.65 -0.75 4.29 4.32 2k7hA20 GLU 44 HB2 0.02 -0.05 0.02 -0.04 2.09 2.05 2k7hA20 GLU 44 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 2k7hA20 GLU 44 HG2 0.01 0.06 0.19 -0.04 2.34 2.57 2k7hA20 GLU 44 HG3 0.01 -0.03 -0.53 -0.04 2.34 1.76 2k7hA20 GLY 45 H 0.02 0.14 0.13 -0.55 8.43 8.17 2k7hA20 GLY 45 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 2k7hA20 GLY 45 HA3 0.03 0.09 0.83 -0.51 4.01 4.44 2k7hA20 ASN 46 H 0.02 0.14 0.14 -0.55 8.53 8.29 2k7hA20 ASN 46 HA 0.01 0.24 0.73 -0.75 4.76 4.99 2k7hA20 ASN 46 HB2 0.01 -0.05 0.09 -0.04 2.88 2.89 2k7hA20 ASN 46 HB3 0.01 0.06 0.16 -0.04 2.79 2.98 2k7hA20 ASN 46 HD21 0.01 0.09 -0.02 -0.04 7.03 7.06 2k7hA20 ASN 46 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 2k7hA20 GLY 47 H 0.02 0.01 -0.20 -0.55 8.43 7.71 2k7hA20 GLY 47 HA2 0.01 0.04 0.24 -0.51 4.01 3.79 2k7hA20 GLY 47 HA3 0.01 0.24 0.83 -0.51 4.01 4.58 2k7hA20 GLY 48 H 0.02 -0.13 -0.15 -0.55 8.43 7.63 2k7hA20 GLY 48 HA2 0.02 0.15 0.50 -0.51 4.01 4.16 2k7hA20 GLY 48 HA3 0.02 0.03 0.36 -0.51 4.01 3.91 2k7hA20 PRO 49 HA 0.07 0.02 0.38 -0.51 4.44 4.39 2k7hA20 PRO 49 HB2 0.05 0.22 -0.05 -0.04 2.28 2.46 2k7hA20 PRO 49 HB3 0.06 -0.14 0.07 -0.04 2.02 1.97 2k7hA20 PRO 49 HG2 0.04 0.06 0.13 -0.04 2.03 2.22 2k7hA20 PRO 49 HG3 0.04 0.03 0.13 -0.04 2.03 2.19 2k7hA20 PRO 49 HD2 0.03 0.07 0.23 -0.04 3.68 3.97 2k7hA20 PRO 49 HD3 0.04 0.12 0.20 -0.04 3.65 3.97 2k7hA20 GLY 50 H 0.07 0.36 0.31 -0.55 8.43 8.62 2k7hA20 GLY 50 HA2 0.06 0.09 0.46 -0.51 4.01 4.11 2k7hA20 GLY 50 HA3 0.04 0.04 0.59 -0.51 4.01 4.17 2k7hA20 THR 51 H 0.05 0.16 -0.48 -0.55 8.28 7.46 2k7hA20 THR 51 HA 0.04 0.02 0.49 -0.75 4.39 4.18 2k7hA20 THR 51 HB 0.04 0.15 -0.05 -0.04 4.32 4.42 2k7hA20 THR 51 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 2k7hA20 ILE 52 H 0.04 1.02 0.47 -0.55 8.25 9.24 2k7hA20 ILE 52 HA 0.08 0.29 1.09 -0.75 4.18 4.88 2k7hA20 ILE 52 HB 0.04 -0.18 0.21 -0.04 1.89 1.92 2k7hA20 ILE 52 HG12 0.04 0.01 -0.06 -0.04 1.49 1.44 2k7hA20 ILE 52 HG13 0.04 -0.02 -0.05 -0.04 1.21 1.14 2k7hA20 ILE 52 HG23 0.06 0.01 -0.08 -0.04 0.93 0.88 2k7hA20 ILE 52 HD13 0.06 0.04 -0.36 -0.04 0.88 0.58 2k7hA20 LYS 53 H 0.08 0.47 0.35 -0.55 8.42 8.78 2k7hA20 LYS 53 HA 0.05 0.06 1.14 -0.75 4.32 4.82 2k7hA20 LYS 53 HB2 0.09 -0.02 0.09 -0.04 1.87 1.98 2k7hA20 LYS 53 HB3 0.07 0.09 0.02 -0.04 1.79 1.92 2k7hA20 LYS 53 HG2 0.04 0.02 -0.15 -0.04 1.46 1.33 2k7hA20 LYS 53 HG3 0.05 -0.04 -0.36 -0.04 1.46 1.07 2k7hA20 LYS 53 HD2 0.04 -0.00 -0.08 -0.04 1.69 1.60 2k7hA20 LYS 53 HD3 0.03 0.02 -0.09 -0.04 1.68 1.61 2k7hA20 LYS 53 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 2k7hA20 LYS 53 HE3 0.02 -0.05 -0.10 -0.04 2.99 2.82 2k7hA20 LYS 54 H 0.05 0.72 0.39 -0.55 8.42 9.03 2k7hA20 LYS 54 HA 0.09 0.20 1.07 -0.75 4.32 4.91 2k7hA20 LYS 54 HB2 0.02 -0.05 -0.11 -0.04 1.87 1.69 2k7hA20 LYS 54 HB3 0.02 0.01 0.05 -0.04 1.79 1.83 2k7hA20 LYS 54 HG2 0.05 0.02 -0.34 -0.04 1.46 1.15 2k7hA20 LYS 54 HG3 0.15 -0.02 -0.10 -0.04 1.46 1.44 2k7hA20 LYS 54 HD2 -0.14 -0.01 -0.12 -0.04 1.69 1.39 2k7hA20 LYS 54 HD3 -0.11 -0.01 -0.13 -0.04 1.68 1.39 2k7hA20 LYS 54 HE2 -0.77 -0.02 -0.14 -0.04 2.99 2.02 2k7hA20 LYS 54 HE3 -0.62 -0.01 -0.10 -0.04 2.99 2.22 2k7hA20 ILE 55 H 0.11 0.75 0.42 -0.55 8.25 8.98 2k7hA20 ILE 55 HA 0.12 0.22 1.11 -0.75 4.18 4.88 2k7hA20 ILE 55 HB 0.11 -0.07 0.16 -0.04 1.89 2.05 2k7hA20 ILE 55 HG12 0.22 0.06 -0.06 -0.04 1.49 1.67 2k7hA20 ILE 55 HG13 0.11 -0.05 -0.27 -0.04 1.21 0.96 2k7hA20 ILE 55 HG23 0.25 -0.00 -0.05 -0.04 0.93 1.09 2k7hA20 ILE 55 HD13 0.21 -0.01 -0.08 -0.04 0.88 0.96 2k7hA20 THR 56 H -0.14 0.42 0.33 -0.55 8.28 8.34 2k7hA20 THR 56 HA 0.06 0.23 1.25 -0.75 4.39 5.17 2k7hA20 THR 56 HB -0.15 -0.04 0.14 -0.04 4.32 4.23 2k7hA20 THR 56 HG23 -0.11 0.06 -0.04 -0.04 1.22 1.09 2k7hA20 PHE 57 H -0.39 0.69 0.34 -0.55 8.34 8.43 2k7hA20 PHE 57 HA -0.20 0.15 0.96 -0.75 4.62 4.78 2k7hA20 PHE 57 HB2 -0.02 0.03 0.02 -0.04 3.15 3.13 2k7hA20 PHE 57 HB3 -0.06 0.00 -0.16 -0.04 3.06 2.80 2k7hA20 PHE 57 HD2 -0.02 0.07 -0.31 -0.04 7.28 6.97 2k7hA20 PHE 57 HE2 -0.04 -0.04 -0.28 -0.04 7.38 6.99 2k7hA20 PHE 57 HZ -0.04 -0.03 -0.13 -0.04 7.32 7.07 2k7hA20 LEU 58 H 0.12 0.30 0.18 -0.55 8.37 8.43 2k7hA20 LEU 58 HA -0.14 0.39 1.10 -0.75 4.35 4.94 2k7hA20 LEU 58 HB2 0.03 0.07 0.17 -0.04 1.64 1.86 2k7hA20 LEU 58 HB3 -0.00 -0.13 0.01 -0.04 1.64 1.48 2k7hA20 LEU 58 HG -0.02 -0.00 -0.05 -0.04 1.64 1.52 2k7hA20 LEU 58 HD13 -0.08 0.00 -0.13 -0.04 0.93 0.67 2k7hA20 LEU 58 HD23 -0.07 0.07 -0.25 -0.04 0.89 0.60 2k7hA20 GLU 59 H -0.05 0.55 0.32 -0.55 8.60 8.87 2k7hA20 GLU 59 HA 0.10 0.14 0.80 -0.75 4.29 4.56 2k7hA20 GLU 59 HB2 0.32 0.07 -0.26 -0.04 2.09 2.18 2k7hA20 GLU 59 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.99 2k7hA20 GLU 59 HG2 0.07 0.01 -0.21 -0.04 2.34 2.17 2k7hA20 GLU 59 HG3 0.12 0.02 0.04 -0.04 2.34 2.48 2k7hA20 ASP 60 H 0.04 0.22 0.12 -0.55 8.40 8.23 2k7hA20 ASP 60 HA 0.02 0.05 0.32 -0.75 4.63 4.26 2k7hA20 ASP 60 HB2 0.02 0.14 -0.24 -0.04 2.71 2.58 2k7hA20 ASP 60 HB3 0.01 0.02 0.18 -0.04 2.70 2.87 2k7hA20 GLY 61 H 0.01 -0.06 -0.67 -0.55 8.43 7.16 2k7hA20 GLY 61 HA2 -0.01 -0.01 0.21 -0.51 4.01 3.69 2k7hA20 GLY 61 HA3 -0.00 0.12 0.55 -0.51 4.01 4.16 2k7hA20 GLU 62 H -0.03 0.12 -0.04 -0.55 8.60 8.11 2k7hA20 GLU 62 HA -0.04 0.19 0.92 -0.75 4.29 4.61 2k7hA20 GLU 62 HB2 -0.04 0.12 0.07 -0.04 2.09 2.19 2k7hA20 GLU 62 HB3 -0.06 -0.03 -0.03 -0.04 1.99 1.83 2k7hA20 GLU 62 HG2 -0.02 -0.00 -0.04 -0.04 2.34 2.24 2k7hA20 GLU 62 HG3 -0.01 0.09 -0.44 -0.04 2.34 1.94 2k7hA20 THR 63 H -0.07 0.17 0.12 -0.55 8.28 7.95 2k7hA20 THR 63 HA -0.18 0.22 0.89 -0.75 4.39 4.57 2k7hA20 THR 63 HB -0.06 -0.03 0.20 -0.04 4.32 4.38 2k7hA20 THR 63 HG23 -0.09 0.03 -0.09 -0.04 1.22 1.02 2k7hA20 LYS 64 H -0.55 0.69 0.36 -0.55 8.42 8.37 2k7hA20 LYS 64 HA -0.17 0.17 0.96 -0.75 4.32 4.52 2k7hA20 LYS 64 HB2 -1.65 0.04 -0.02 -0.04 1.87 0.20 2k7hA20 LYS 64 HB3 -0.43 -0.06 0.05 -0.04 1.79 1.32 2k7hA20 LYS 64 HG2 -0.15 0.05 -0.10 -0.04 1.46 1.23 2k7hA20 LYS 64 HG3 -0.24 -0.03 -0.35 -0.04 1.46 0.80 2k7hA20 LYS 64 HD2 0.11 -0.00 -0.10 -0.04 1.69 1.65 2k7hA20 LYS 64 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 2k7hA20 LYS 64 HE2 -0.03 0.01 -0.11 -0.04 2.99 2.83 2k7hA20 LYS 64 HE3 0.03 -0.01 -0.10 -0.04 2.99 2.86 2k7hA20 PHE 65 H -0.27 0.16 0.27 -0.55 8.34 7.95 2k7hA20 PHE 65 HA 0.02 0.22 1.07 -0.75 4.62 5.18 2k7hA20 PHE 65 HB2 -0.03 0.15 0.08 -0.04 3.15 3.31 2k7hA20 PHE 65 HB3 -0.09 -0.02 -0.20 -0.04 3.06 2.70 2k7hA20 PHE 65 HD2 -0.04 0.04 -0.18 -0.04 7.28 7.05 2k7hA20 PHE 65 HE2 -0.02 0.01 -0.11 -0.04 7.38 7.22 2k7hA20 PHE 65 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 2k7hA20 VAL 66 H 0.19 0.72 0.43 -0.55 8.24 9.03 2k7hA20 VAL 66 HA -0.25 0.05 1.07 -0.75 4.13 4.24 2k7hA20 VAL 66 HB -0.18 0.05 0.08 -0.04 2.12 2.04 2k7hA20 VAL 66 HG13 0.12 0.03 -0.23 -0.04 0.97 0.84 2k7hA20 VAL 66 HG23 -0.04 0.00 -0.05 -0.04 0.95 0.82 2k7hA20 LEU 67 H -0.11 0.79 0.40 -0.55 8.37 8.90 2k7hA20 LEU 67 HA -0.03 0.38 1.20 -0.75 4.35 5.15 2k7hA20 LEU 67 HB2 0.07 -0.20 0.20 -0.04 1.64 1.67 2k7hA20 LEU 67 HB3 0.08 0.06 0.06 -0.04 1.64 1.80 2k7hA20 LEU 67 HG 0.23 -0.11 -0.43 -0.04 1.64 1.29 2k7hA20 LEU 67 HD13 0.19 0.02 -0.10 -0.04 0.93 1.00 2k7hA20 LEU 67 HD23 0.28 0.02 -0.34 -0.04 0.89 0.81 2k7hA20 HIS 68 H 0.04 0.45 0.36 -0.55 8.41 8.72 2k7hA20 HIS 68 HA 0.18 0.19 1.07 -0.75 4.63 5.31 2k7hA20 HIS 68 HB2 0.06 -0.01 0.07 -0.04 3.26 3.34 2k7hA20 HIS 68 HB3 0.11 0.02 -0.03 -0.04 3.20 3.25 2k7hA20 HIS 68 HD2 0.24 0.04 -0.03 -0.04 6.97 7.18 2k7hA20 HIS 68 HE1 0.00 0.01 -0.11 -0.04 7.75 7.60 2k7hA20 LYS 69 H 0.31 0.64 0.43 -0.55 8.42 9.25 2k7hA20 LYS 69 HA 0.14 0.41 1.10 -0.75 4.32 5.22 2k7hA20 LYS 69 HB2 0.10 -0.04 -0.04 -0.04 1.87 1.85 2k7hA20 LYS 69 HB3 0.12 -0.03 0.11 -0.04 1.79 1.95 2k7hA20 LYS 69 HG2 0.09 -0.03 -0.26 -0.04 1.46 1.21 2k7hA20 LYS 69 HG3 0.08 0.17 -0.09 -0.04 1.46 1.58 2k7hA20 LYS 69 HD2 0.05 -0.02 -0.08 -0.04 1.69 1.60 2k7hA20 LYS 69 HD3 0.05 -0.06 -0.12 -0.04 1.68 1.51 2k7hA20 LYS 69 HE2 0.05 0.17 0.00 -0.04 2.99 3.17 2k7hA20 LYS 69 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 2k7hA20 ILE 70 H 0.11 0.38 0.20 -0.55 8.25 8.39 2k7hA20 ILE 70 HA 0.23 0.23 1.11 -0.75 4.18 5.00 2k7hA20 ILE 70 HB 0.09 -0.31 0.28 -0.04 1.89 1.91 2k7hA20 ILE 70 HG12 0.09 0.11 0.03 -0.04 1.49 1.67 2k7hA20 ILE 70 HG13 0.05 0.10 -0.04 -0.04 1.21 1.28 2k7hA20 ILE 70 HG23 0.15 0.05 -0.03 -0.04 0.93 1.06 2k7hA20 ILE 70 HD13 0.14 -0.01 -0.34 -0.04 0.88 0.63 2k7hA20 GLU 71 H 0.15 0.67 0.23 -0.55 8.60 9.10 2k7hA20 GLU 71 HA 0.06 0.12 0.60 -0.75 4.29 4.31 2k7hA20 GLU 71 HB2 0.05 -0.05 0.03 -0.04 2.09 2.08 2k7hA20 GLU 71 HB3 0.03 0.02 -0.05 -0.04 1.99 1.95 2k7hA20 GLU 71 HG2 0.02 0.04 -0.11 -0.04 2.34 2.25 2k7hA20 GLU 71 HG3 0.04 -0.04 -0.21 -0.04 2.34 2.08 2k7hA20 SER 72 H 0.11 0.22 0.21 -0.55 8.46 8.46 2k7hA20 SER 72 HA 0.08 0.08 0.56 -0.75 4.49 4.45 2k7hA20 SER 72 HB2 0.05 0.15 -0.19 -0.04 3.95 3.92 2k7hA20 SER 72 HB3 0.06 -0.03 -0.04 -0.04 3.93 3.87 2k7hA20 ILE 73 H 0.10 0.21 0.17 -0.55 8.25 8.17 2k7hA20 ILE 73 HA 0.23 0.14 1.01 -0.75 4.18 4.81 2k7hA20 ILE 73 HB 0.10 0.01 0.11 -0.04 1.89 2.07 2k7hA20 ILE 73 HG12 0.15 0.04 -0.10 -0.04 1.49 1.55 2k7hA20 ILE 73 HG13 0.12 -0.13 -0.22 -0.04 1.21 0.93 2k7hA20 ILE 73 HG23 0.17 -0.01 -0.11 -0.04 0.93 0.93 2k7hA20 ILE 73 HD13 0.02 0.03 -0.09 -0.04 0.88 0.80 2k7hA20 ASP 74 H 0.23 0.30 -0.12 -0.55 8.40 8.26 2k7hA20 ASP 74 HA 0.08 0.20 0.93 -0.75 4.63 5.08 2k7hA20 ASP 74 HB2 0.07 0.10 -0.10 -0.04 2.71 2.74 2k7hA20 ASP 74 HB3 0.07 0.08 0.20 -0.04 2.70 3.02 2k7hA20 GLU 75 H 0.12 0.27 -0.06 -0.55 8.60 8.39 2k7hA20 GLU 75 HA -0.09 0.07 0.33 -0.75 4.29 3.85 2k7hA20 GLU 75 HB2 0.06 -0.00 0.06 -0.04 2.09 2.16 2k7hA20 GLU 75 HB3 0.08 0.07 0.03 -0.04 1.99 2.13 2k7hA20 GLU 75 HG2 0.39 0.04 -0.00 -0.04 2.34 2.72 2k7hA20 GLU 75 HG3 0.17 -0.05 0.02 -0.04 2.34 2.43 2k7hA20 ALA 76 H 0.00 0.03 -0.36 -0.55 8.40 7.53 2k7hA20 ALA 76 HA -0.04 0.08 0.37 -0.75 4.34 3.99 2k7hA20 ALA 76 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 2k7hA20 ASN 77 H -0.03 0.13 -0.19 -0.55 8.53 7.90 2k7hA20 ASN 77 HA -0.05 0.19 0.76 -0.75 4.76 4.90 2k7hA20 ASN 77 HB2 -0.00 -0.00 0.09 -0.04 2.88 2.92 2k7hA20 ASN 77 HB3 -0.01 0.01 0.14 -0.04 2.79 2.89 2k7hA20 ASN 77 HD21 0.01 0.02 0.00 -0.04 7.03 7.02 2k7hA20 ASN 77 HD22 0.00 -0.00 -0.03 -0.04 7.74 7.67 2k7hA20 LEU 78 H -0.26 0.31 -0.57 -0.55 8.37 7.30 2k7hA20 LEU 78 HA -1.55 -0.09 0.29 -0.75 4.35 2.24 2k7hA20 LEU 78 HB2 -0.17 0.37 0.04 -0.04 1.64 1.83 2k7hA20 LEU 78 HB3 -0.39 -0.14 0.26 -0.04 1.64 1.33 2k7hA20 LEU 78 HG -0.34 0.15 -0.08 -0.04 1.64 1.33 2k7hA20 LEU 78 HD13 -0.09 0.01 -0.05 -0.04 0.93 0.75 2k7hA20 LEU 78 HD23 -0.93 -0.04 0.05 -0.04 0.89 -0.08 2k7hA20 GLY 79 H 0.06 0.20 -0.42 -0.55 8.43 7.73 2k7hA20 GLY 79 HA2 0.20 0.23 1.13 -0.51 4.01 5.06 2k7hA20 GLY 79 HA3 0.08 -0.00 0.32 -0.51 4.01 3.90 2k7hA20 TYR 80 H 0.32 0.30 0.19 -0.55 8.29 8.55 2k7hA20 TYR 80 HA 0.13 0.22 1.11 -0.75 4.56 5.26 2k7hA20 TYR 80 HB2 0.10 -0.00 0.13 -0.04 3.06 3.25 2k7hA20 TYR 80 HB3 0.15 -0.11 -0.01 -0.04 2.98 2.97 2k7hA20 TYR 80 HD2 0.17 -0.01 -0.14 -0.04 7.15 7.14 2k7hA20 TYR 80 HE2 0.09 0.00 -0.13 -0.04 6.85 6.77 2k7hA20 SER 81 H 0.24 0.32 0.34 -0.55 8.46 8.82 2k7hA20 SER 81 HA -0.11 0.29 1.08 -0.75 4.49 4.99 2k7hA20 SER 81 HB2 -0.00 0.01 0.03 -0.04 3.95 3.95 2k7hA20 SER 81 HB3 -0.03 0.08 0.00 -0.04 3.93 3.94 2k7hA20 TYR 82 H -0.10 0.61 0.40 -0.55 8.29 8.65 2k7hA20 TYR 82 HA 0.11 0.03 1.00 -0.75 4.56 4.94 2k7hA20 TYR 82 HB2 0.15 0.17 0.15 -0.04 3.06 3.50 2k7hA20 TYR 82 HB3 0.28 -0.06 -0.22 -0.04 2.98 2.94 2k7hA20 TYR 82 HD2 0.17 -0.00 -0.15 -0.04 7.15 7.13 2k7hA20 TYR 82 HE2 0.11 -0.01 -0.09 -0.04 6.85 6.82 2k7hA20 SER 83 H 0.22 0.62 0.45 -0.55 8.46 9.20 2k7hA20 SER 83 HA -0.18 0.11 1.11 -0.75 4.49 4.78 2k7hA20 SER 83 HB2 -0.08 0.11 0.04 -0.04 3.95 3.97 2k7hA20 SER 83 HB3 -0.13 -0.12 -0.01 -0.04 3.93 3.63 2k7hA20 VAL 84 H 0.05 0.35 0.35 -0.55 8.24 8.44 2k7hA20 VAL 84 HA 0.25 0.21 1.11 -0.75 4.13 4.95 2k7hA20 VAL 84 HB 0.46 -0.03 0.11 -0.04 2.12 2.61 2k7hA20 VAL 84 HG13 0.13 0.01 0.08 -0.04 0.97 1.15 2k7hA20 VAL 84 HG23 0.11 -0.07 0.03 -0.04 0.95 0.98 2k7hA20 VAL 85 H 0.09 0.21 0.18 -0.55 8.24 8.17 2k7hA20 VAL 85 HA 0.02 0.27 0.94 -0.75 4.13 4.61 2k7hA20 VAL 85 HB 0.03 0.02 0.14 -0.04 2.12 2.27 2k7hA20 VAL 85 HG13 0.01 0.01 -0.13 -0.04 0.97 0.83 2k7hA20 VAL 85 HG23 0.06 -0.00 -0.09 -0.04 0.95 0.88 2k7hA20 GLY 86 H 0.05 0.16 0.16 -0.55 8.43 8.26 2k7hA20 GLY 86 HA2 0.07 0.20 0.64 -0.51 4.01 4.40 2k7hA20 GLY 86 HA3 0.13 0.02 0.31 -0.51 4.01 3.96 2k7hA20 GLY 87 H -0.07 0.23 0.18 -0.55 8.43 8.23 2k7hA20 GLY 87 HA2 -1.24 0.20 0.44 -0.51 4.01 2.90 2k7hA20 GLY 87 HA3 -0.34 0.05 1.17 -0.51 4.01 4.39 2k7hA20 ALA 88 H -0.26 0.32 0.28 -0.55 8.40 8.19 2k7hA20 ALA 88 HA -0.07 0.17 0.52 -0.75 4.34 4.20 2k7hA20 ALA 88 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2k7hA20 ALA 89 H -0.03 0.02 -0.29 -0.55 8.40 7.55 2k7hA20 ALA 89 HA 0.06 0.11 0.44 -0.75 4.34 4.19 2k7hA20 ALA 89 HB3 0.11 -0.00 -0.00 -0.04 1.41 1.48 2k7hA20 LEU 90 H -0.00 0.17 -0.76 -0.55 8.37 7.23 2k7hA20 LEU 90 HA 0.03 0.17 0.69 -0.75 4.35 4.49 2k7hA20 LEU 90 HB2 0.02 -0.13 -0.31 -0.04 1.64 1.18 2k7hA20 LEU 90 HB3 0.00 0.02 -0.06 -0.04 1.64 1.56 2k7hA20 LEU 90 HG 0.01 0.21 -0.36 -0.04 1.64 1.46 2k7hA20 LEU 90 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.85 2k7hA20 LEU 90 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.66 2k7hA20 PRO 91 HA 0.05 0.04 0.37 -0.51 4.44 4.39 2k7hA20 PRO 91 HB2 0.10 -0.18 -0.05 -0.04 2.28 2.11 2k7hA20 PRO 91 HB3 0.09 0.04 0.03 -0.04 2.02 2.15 2k7hA20 PRO 91 HG2 0.14 0.01 -0.01 -0.04 2.03 2.12 2k7hA20 PRO 91 HG3 0.26 0.02 -0.01 -0.04 2.03 2.25 2k7hA20 PRO 91 HD2 0.03 0.09 0.20 -0.04 3.68 3.96 2k7hA20 PRO 91 HD3 0.10 0.33 0.06 -0.04 3.65 4.10 2k7hA20 ASP 92 H 0.04 0.10 0.17 -0.55 8.40 8.16 2k7hA20 ASP 92 HA 0.03 0.24 0.50 -0.75 4.63 4.65 2k7hA20 ASP 92 HB2 0.03 0.03 0.13 -0.04 2.71 2.86 2k7hA20 ASP 92 HB3 0.03 -0.06 0.05 -0.04 2.70 2.68 2k7hA20 THR 93 H 0.06 0.02 -0.13 -0.55 8.28 7.68 2k7hA20 THR 93 HA 0.05 0.10 0.48 -0.75 4.39 4.27 2k7hA20 THR 93 HB 0.06 -0.05 0.11 -0.04 4.32 4.40 2k7hA20 THR 93 HG23 0.04 -0.01 0.00 -0.04 1.22 1.21 2k7hA20 ALA 94 H 0.07 0.28 -0.96 -0.55 8.40 7.23 2k7hA20 ALA 94 HA 0.12 0.04 1.07 -0.75 4.34 4.81 2k7hA20 ALA 94 HB3 0.00 0.00 -0.07 -0.04 1.41 1.31 2k7hA20 GLU 95 H -0.01 0.17 -0.07 -0.55 8.60 8.14 2k7hA20 GLU 95 HA -0.02 0.06 0.38 -0.75 4.29 3.95 2k7hA20 GLU 95 HB2 -0.01 -0.01 -0.06 -0.04 2.09 1.97 2k7hA20 GLU 95 HB3 -0.03 0.00 -0.14 -0.04 1.99 1.78 2k7hA20 GLU 95 HG2 -0.06 0.01 -0.35 -0.04 2.34 1.90 2k7hA20 GLU 95 HG3 -0.03 -0.02 -0.15 -0.04 2.34 2.10 2k7hA20 LYS 96 H -0.15 0.23 0.09 -0.55 8.42 8.03 2k7hA20 LYS 96 HA -0.11 0.22 0.56 -0.75 4.32 4.23 2k7hA20 LYS 96 HB2 -0.09 -0.09 -0.14 -0.04 1.87 1.51 2k7hA20 LYS 96 HB3 -0.08 -0.03 -0.01 -0.04 1.79 1.62 2k7hA20 LYS 96 HG2 -0.03 0.18 0.20 -0.04 1.46 1.77 2k7hA20 LYS 96 HG3 -0.04 -0.11 -0.69 -0.04 1.46 0.57 2k7hA20 LYS 96 HD2 -0.03 -0.06 -0.12 -0.04 1.69 1.44 2k7hA20 LYS 96 HD3 -0.02 -0.05 -0.10 -0.04 1.68 1.47 2k7hA20 LYS 96 HE2 0.00 0.05 0.03 -0.04 2.99 3.03 2k7hA20 LYS 96 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2k7hA20 ILE 97 H -0.17 0.35 0.25 -0.55 8.25 8.13 2k7hA20 ILE 97 HA -0.43 0.22 1.16 -0.75 4.18 4.37 2k7hA20 ILE 97 HB -0.27 -0.06 0.20 -0.04 1.89 1.71 2k7hA20 ILE 97 HG12 -1.02 0.01 -0.08 -0.04 1.49 0.36 2k7hA20 ILE 97 HG13 -0.34 0.03 -0.21 -0.04 1.21 0.64 2k7hA20 ILE 97 HG23 -0.77 -0.00 -0.08 -0.04 0.93 0.04 2k7hA20 ILE 97 HD13 0.08 0.00 0.01 -0.04 0.88 0.92 2k7hA20 THR 98 H -0.37 0.77 0.37 -0.55 8.28 8.50 2k7hA20 THR 98 HA -0.35 0.19 1.14 -0.75 4.39 4.62 2k7hA20 THR 98 HB -0.18 -0.04 0.18 -0.04 4.32 4.25 2k7hA20 THR 98 HG23 -0.13 -0.00 -0.19 -0.04 1.22 0.86 2k7hA20 PHE 99 H -0.61 0.66 0.46 -0.55 8.34 8.29 2k7hA20 PHE 99 HA -0.17 0.03 0.91 -0.75 4.62 4.64 2k7hA20 PHE 99 HB2 -1.36 0.03 0.19 -0.04 3.15 1.97 2k7hA20 PHE 99 HB3 -0.16 -0.00 -0.02 -0.04 3.06 2.84 2k7hA20 PHE 99 HD2 -0.25 0.01 -0.02 -0.04 7.28 6.98 2k7hA20 PHE 99 HE2 0.06 -0.00 -0.07 -0.04 7.38 7.33 2k7hA20 PHE 99 HZ 0.07 0.04 -0.05 -0.04 7.32 7.34 2k7hA20 ASP 100 H 0.03 0.41 0.33 -0.55 8.40 8.63 2k7hA20 ASP 100 HA -0.12 0.16 1.12 -0.75 4.63 5.03 2k7hA20 ASP 100 HB2 -0.05 -0.02 0.08 -0.04 2.71 2.68 2k7hA20 ASP 100 HB3 -0.02 -0.18 0.35 -0.04 2.70 2.80 2k7hA20 SER 101 H -0.25 0.42 0.26 -0.55 8.46 8.35 2k7hA20 SER 101 HA -0.03 0.14 1.11 -0.75 4.49 4.95 2k7hA20 SER 101 HB2 -0.01 -0.02 -0.13 -0.04 3.95 3.75 2k7hA20 SER 101 HB3 -0.10 -0.01 0.02 -0.04 3.93 3.79 2k7hA20 LYS 102 H 0.01 0.50 0.31 -0.55 8.42 8.68 2k7hA20 LYS 102 HA 0.09 0.22 1.15 -0.75 4.32 5.03 2k7hA20 LYS 102 HB2 0.01 -0.01 0.01 -0.04 1.87 1.84 2k7hA20 LYS 102 HB3 0.02 -0.31 0.20 -0.04 1.79 1.66 2k7hA20 LYS 102 HG2 0.03 0.06 -0.11 -0.04 1.46 1.40 2k7hA20 LYS 102 HG3 0.04 0.04 -0.01 -0.04 1.46 1.49 2k7hA20 LYS 102 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2k7hA20 LYS 102 HD3 0.01 -0.09 -0.02 -0.04 1.68 1.53 2k7hA20 LYS 102 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2k7hA20 LYS 102 HE3 -0.00 0.42 0.07 -0.04 2.99 3.43 2k7hA20 LEU 103 H 0.12 0.75 0.31 -0.55 8.37 9.00 2k7hA20 LEU 103 HA 0.07 0.07 0.77 -0.75 4.35 4.51 2k7hA20 LEU 103 HB2 0.24 0.05 0.14 -0.04 1.64 2.03 2k7hA20 LEU 103 HB3 0.15 -0.07 -0.07 -0.04 1.64 1.61 2k7hA20 LEU 103 HG 0.25 -0.03 -0.19 -0.04 1.64 1.63 2k7hA20 LEU 103 HD13 0.08 0.03 -0.25 -0.04 0.93 0.75 2k7hA20 LEU 103 HD23 0.28 0.06 -0.37 -0.04 0.89 0.82 2k7hA20 VAL 104 H 0.04 0.56 0.11 -0.55 8.24 8.40 2k7hA20 VAL 104 HA 0.00 0.13 0.90 -0.75 4.13 4.41 2k7hA20 VAL 104 HB -0.00 -0.03 0.12 -0.04 2.12 2.17 2k7hA20 VAL 104 HG13 0.01 0.06 -0.03 -0.04 0.97 0.96 2k7hA20 VAL 104 HG23 0.01 0.01 -0.14 -0.04 0.95 0.78 2k7hA20 ALA 105 H 0.01 0.12 0.19 -0.55 8.40 8.17 2k7hA20 ALA 105 HA 0.03 0.08 0.63 -0.75 4.34 4.32 2k7hA20 ALA 105 HB3 0.01 0.00 0.14 -0.04 1.41 1.52 2k7hA20 GLY 106 H 0.02 0.45 0.28 -0.55 8.43 8.64 2k7hA20 GLY 106 HA2 0.01 0.24 0.76 -0.51 4.01 4.52 2k7hA20 GLY 106 HA3 0.02 -0.02 0.15 -0.51 4.01 3.64 2k7hA20 PRO 107 HA 0.01 0.12 0.39 -0.51 4.44 4.45 2k7hA20 PRO 107 HB2 0.01 0.04 0.08 -0.04 2.28 2.37 2k7hA20 PRO 107 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2k7hA20 PRO 107 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 2k7hA20 PRO 107 HG3 0.01 0.06 0.06 -0.04 2.03 2.11 2k7hA20 PRO 107 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 2k7hA20 PRO 107 HD3 0.01 0.22 0.19 -0.04 3.65 4.03 2k7hA20 ASN 108 H 0.01 0.01 -0.80 -0.55 8.53 7.21 2k7hA20 ASN 108 HA 0.01 0.19 0.62 -0.75 4.76 4.84 2k7hA20 ASN 108 HB2 0.01 -0.03 -0.03 -0.04 2.88 2.79 2k7hA20 ASN 108 HB3 0.02 -0.00 -0.11 -0.04 2.79 2.66 2k7hA20 ASN 108 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 2k7hA20 ASN 108 HD22 0.01 0.01 -0.01 -0.04 7.74 7.70 2k7hA20 GLY 109 H 0.02 0.25 -0.35 -0.55 8.43 7.79 2k7hA20 GLY 109 HA2 0.02 0.01 0.28 -0.51 4.01 3.80 2k7hA20 GLY 109 HA3 0.02 0.13 0.59 -0.51 4.01 4.24 2k7hA20 GLY 110 H 0.02 -0.04 -0.18 -0.55 8.43 7.69 2k7hA20 GLY 110 HA2 0.04 0.21 0.56 -0.51 4.01 4.31 2k7hA20 GLY 110 HA3 0.04 0.03 0.25 -0.51 4.01 3.82 2k7hA20 SER 111 H 0.05 0.55 0.27 -0.55 8.46 8.78 2k7hA20 SER 111 HA 0.04 0.08 1.11 -0.75 4.49 4.97 2k7hA20 SER 111 HB2 0.08 -0.11 -0.09 -0.04 3.95 3.79 2k7hA20 SER 111 HB3 0.09 0.11 0.07 -0.04 3.93 4.15 2k7hA20 ALA 112 H 0.03 1.30 0.47 -0.55 8.40 9.65 2k7hA20 ALA 112 HA 0.02 0.23 0.86 -0.75 4.34 4.70 2k7hA20 ALA 112 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.38 2k7hA20 GLY 113 H 0.01 0.26 0.27 -0.55 8.43 8.42 2k7hA20 GLY 113 HA2 0.01 0.07 0.44 -0.51 4.01 4.03 2k7hA20 GLY 113 HA3 0.02 0.25 0.30 -0.51 4.01 4.08 2k7hA20 LYS 114 H 0.01 0.22 0.23 -0.55 8.42 8.32 2k7hA20 LYS 114 HA 0.00 0.17 1.03 -0.75 4.32 4.77 2k7hA20 LYS 114 HB2 0.00 -0.03 0.05 -0.04 1.87 1.86 2k7hA20 LYS 114 HB3 0.00 0.03 0.01 -0.04 1.79 1.80 2k7hA20 LYS 114 HG2 0.00 0.10 -0.04 -0.04 1.46 1.47 2k7hA20 LYS 114 HG3 0.00 -0.08 -0.38 -0.04 1.46 0.96 2k7hA20 LYS 114 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 2k7hA20 LYS 114 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 2k7hA20 LYS 114 HE2 0.00 0.02 -0.08 -0.04 2.99 2.90 2k7hA20 LYS 114 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2k7hA20 LEU 115 H 0.00 0.58 0.37 -0.55 8.37 8.78 2k7hA20 LEU 115 HA -0.00 0.22 1.25 -0.75 4.35 5.06 2k7hA20 LEU 115 HB2 -0.03 -0.07 -0.14 -0.04 1.64 1.37 2k7hA20 LEU 115 HB3 0.01 -0.11 0.09 -0.04 1.64 1.58 2k7hA20 LEU 115 HG -0.00 0.02 0.09 -0.04 1.64 1.70 2k7hA20 LEU 115 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.69 2k7hA20 LEU 115 HD23 0.07 0.03 -0.21 -0.04 0.89 0.74 2k7hA20 THR 116 H 0.01 0.88 0.40 -0.55 8.28 9.01 2k7hA20 THR 116 HA 0.05 0.17 1.12 -0.75 4.39 4.97 2k7hA20 THR 116 HB -0.01 -0.02 0.10 -0.04 4.32 4.35 2k7hA20 THR 116 HG23 -0.00 0.01 -0.13 -0.04 1.22 1.05 2k7hA20 VAL 117 H 0.11 0.80 0.40 -0.55 8.24 9.01 2k7hA20 VAL 117 HA 0.02 0.14 1.19 -0.75 4.13 4.73 2k7hA20 VAL 117 HB 0.23 0.01 0.08 -0.04 2.12 2.39 2k7hA20 VAL 117 HG13 0.29 -0.01 -0.00 -0.04 0.97 1.21 2k7hA20 VAL 117 HG23 0.14 0.00 -0.02 -0.04 0.95 1.03 2k7hA20 LYS 118 H -0.15 0.83 0.41 -0.55 8.42 8.95 2k7hA20 LYS 118 HA 0.03 0.14 1.03 -0.75 4.32 4.77 2k7hA20 LYS 118 HB2 -0.06 -0.01 -0.06 -0.04 1.87 1.70 2k7hA20 LYS 118 HB3 -0.12 -0.02 0.22 -0.04 1.79 1.83 2k7hA20 LYS 118 HG2 -0.07 -0.00 -0.40 -0.04 1.46 0.94 2k7hA20 LYS 118 HG3 -0.04 0.01 -0.12 -0.04 1.46 1.27 2k7hA20 LYS 118 HD2 -0.06 -0.01 -0.08 -0.04 1.69 1.49 2k7hA20 LYS 118 HD3 -0.08 -0.03 -0.10 -0.04 1.68 1.43 2k7hA20 LYS 118 HE2 -0.06 0.03 -0.14 -0.04 2.99 2.77 2k7hA20 LYS 118 HE3 -0.06 0.00 -0.10 -0.04 2.99 2.79 2k7hA20 TYR 119 H 0.22 0.93 0.35 -0.55 8.29 9.24 2k7hA20 TYR 119 HA -0.04 0.10 1.03 -0.75 4.56 4.89 2k7hA20 TYR 119 HB2 0.17 -0.02 0.08 -0.04 3.06 3.26 2k7hA20 TYR 119 HB3 0.30 -0.11 0.20 -0.04 2.98 3.33 2k7hA20 TYR 119 HD2 0.10 -0.03 -0.23 -0.04 7.15 6.95 2k7hA20 TYR 119 HE2 0.05 0.00 -0.10 -0.04 6.85 6.76 2k7hA20 GLU 120 H -0.45 0.45 0.38 -0.55 8.60 8.44 2k7hA20 GLU 120 HA 0.00 0.19 1.10 -0.75 4.29 4.83 2k7hA20 GLU 120 HB2 -0.14 -0.15 0.29 -0.04 2.09 2.05 2k7hA20 GLU 120 HB3 -0.06 0.05 0.06 -0.04 1.99 2.00 2k7hA20 GLU 120 HG2 -0.07 0.02 -0.20 -0.04 2.34 2.05 2k7hA20 GLU 120 HG3 -0.14 0.02 -0.18 -0.04 2.34 2.00 2k7hA20 THR 121 H 0.08 1.04 0.48 -0.55 8.28 9.33 2k7hA20 THR 121 HA 0.16 0.05 1.11 -0.75 4.39 4.95 2k7hA20 THR 121 HB 0.20 -0.02 0.18 -0.04 4.32 4.63 2k7hA20 THR 121 HG23 0.50 -0.01 -0.17 -0.04 1.22 1.51 2k7hA20 LYS 122 H 0.08 0.37 0.14 -0.55 8.42 8.46 2k7hA20 LYS 122 HA 0.02 0.07 0.39 -0.75 4.32 4.04 2k7hA20 LYS 122 HB2 0.05 -0.09 0.13 -0.04 1.87 1.91 2k7hA20 LYS 122 HB3 0.03 -0.02 0.01 -0.04 1.79 1.77 2k7hA20 LYS 122 HG2 0.02 0.01 -0.03 -0.04 1.46 1.42 2k7hA20 LYS 122 HG3 0.04 0.04 -0.20 -0.04 1.46 1.30 2k7hA20 LYS 122 HD2 0.03 -0.09 0.01 -0.04 1.69 1.60 2k7hA20 LYS 122 HD3 0.02 -0.05 0.00 -0.04 1.68 1.61 2k7hA20 LYS 122 HE2 0.02 0.12 -0.03 -0.04 2.99 3.06 2k7hA20 LYS 122 HE3 0.03 0.00 0.05 -0.04 2.99 3.02 2k7hA20 GLY 123 H 0.07 0.04 -0.28 -0.55 8.43 7.71 2k7hA20 GLY 123 HA2 0.02 0.18 0.32 -0.51 4.01 4.02 2k7hA20 GLY 123 HA3 0.03 -0.01 0.45 -0.51 4.01 3.97 2k7hA20 ASP 124 H 0.04 0.13 0.08 -0.55 8.40 8.10 2k7hA20 ASP 124 HA 0.05 0.13 0.41 -0.75 4.63 4.47 2k7hA20 ASP 124 HB2 0.03 -0.05 0.09 -0.04 2.71 2.74 2k7hA20 ASP 124 HB3 0.03 0.01 0.03 -0.04 2.70 2.73 2k7hA20 ALA 125 H 0.06 -0.07 -0.20 -0.55 8.40 7.64 2k7hA20 ALA 125 HA 0.05 -0.04 0.33 -0.75 4.34 3.92 2k7hA20 ALA 125 HB3 0.08 -0.02 0.12 -0.04 1.41 1.55 2k7hA20 GLU 126 H 0.03 0.06 0.17 -0.55 8.60 8.31 2k7hA20 GLU 126 HA 0.09 0.26 0.88 -0.75 4.29 4.77 2k7hA20 GLU 126 HB2 0.05 0.09 0.10 -0.04 2.09 2.29 2k7hA20 GLU 126 HB3 -0.06 -0.12 0.02 -0.04 1.99 1.79 2k7hA20 GLU 126 HG2 -0.03 -0.07 -0.06 -0.04 2.34 2.14 2k7hA20 GLU 126 HG3 0.38 0.13 -0.01 -0.04 2.34 2.80 2k7hA20 PRO 127 HA -0.14 -0.03 0.42 -0.51 4.44 4.18 2k7hA20 PRO 127 HB2 -0.40 0.01 -0.07 -0.04 2.28 1.78 2k7hA20 PRO 127 HB3 -0.30 0.02 -0.01 -0.04 2.02 1.68 2k7hA20 PRO 127 HG2 -0.51 0.01 0.04 -0.04 2.03 1.53 2k7hA20 PRO 127 HG3 -0.66 0.06 -0.05 -0.04 2.03 1.34 2k7hA20 PRO 127 HD2 -0.18 0.15 0.12 -0.04 3.68 3.73 2k7hA20 PRO 127 HD3 0.04 0.20 -0.09 -0.04 3.65 3.76 2k7hA20 ASN 128 H -0.13 0.11 0.22 -0.55 8.53 8.18 2k7hA20 ASN 128 HA -0.15 0.15 0.38 -0.75 4.76 4.39 2k7hA20 ASN 128 HB2 -0.09 -0.15 0.06 -0.04 2.88 2.66 2k7hA20 ASN 128 HB3 -0.08 0.01 0.16 -0.04 2.79 2.84 2k7hA20 ASN 128 HD21 -0.05 -0.04 0.05 -0.04 7.03 6.94 2k7hA20 ASN 128 HD22 -0.04 0.07 0.06 -0.04 7.74 7.79 2k7hA20 GLN 129 H -0.11 0.20 0.19 -0.55 8.47 8.20 2k7hA20 GLN 129 HA -0.23 0.14 0.40 -0.75 4.36 3.91 2k7hA20 GLN 129 HB2 -0.07 -0.03 0.11 -0.04 2.15 2.12 2k7hA20 GLN 129 HB3 -0.10 0.05 0.06 -0.04 2.02 1.99 2k7hA20 GLN 129 HG2 -0.06 -0.03 0.15 -0.04 2.40 2.42 2k7hA20 GLN 129 HG3 -0.00 0.05 0.07 -0.04 2.39 2.46 2k7hA20 GLN 129 HE21 0.13 0.06 -0.00 -0.04 6.97 7.11 2k7hA20 GLN 129 HE22 -0.07 -0.03 0.04 -0.04 7.69 7.60 2k7hA20 ASP 130 H -0.09 0.09 -0.21 -0.55 8.40 7.64 2k7hA20 ASP 130 HA -0.08 0.09 0.35 -0.75 4.63 4.24 2k7hA20 ASP 130 HB2 -0.06 -0.03 0.02 -0.04 2.71 2.59 2k7hA20 ASP 130 HB3 -0.05 0.06 0.01 -0.04 2.70 2.67 2k7hA20 GLU 131 H -0.13 0.24 -0.58 -0.55 8.60 7.59 2k7hA20 GLU 131 HA -0.07 0.06 0.47 -0.75 4.29 3.99 2k7hA20 GLU 131 HB2 -0.17 0.22 -0.00 -0.04 2.09 2.10 2k7hA20 GLU 131 HB3 -0.12 0.01 -0.03 -0.04 1.99 1.81 2k7hA20 GLU 131 HG2 -0.08 -0.09 0.00 -0.04 2.34 2.13 2k7hA20 GLU 131 HG3 -0.08 0.00 0.03 -0.04 2.34 2.25 2k7hA20 LEU 132 H -0.22 0.38 -0.18 -0.55 8.37 7.79 2k7hA20 LEU 132 HA -0.22 0.02 0.33 -0.75 4.35 3.73 2k7hA20 LEU 132 HB2 -0.40 0.17 0.16 -0.04 1.64 1.53 2k7hA20 LEU 132 HB3 -0.56 -0.04 -0.01 -0.04 1.64 0.99 2k7hA20 LEU 132 HG -0.58 -0.02 -0.04 -0.04 1.64 0.96 2k7hA20 LEU 132 HD13 -0.83 -0.00 -0.06 -0.04 0.93 -0.01 2k7hA20 LEU 132 HD23 -0.39 0.07 -0.14 -0.04 0.89 0.40 2k7hA20 LYS 133 H -0.14 0.38 -0.44 -0.55 8.42 7.67 2k7hA20 LYS 133 HA -0.08 0.02 0.38 -0.75 4.32 3.89 2k7hA20 LYS 133 HB2 -0.08 0.03 0.11 -0.04 1.87 1.88 2k7hA20 LYS 133 HB3 -0.06 0.08 0.07 -0.04 1.79 1.85 2k7hA20 LYS 133 HG2 -0.04 -0.04 -0.03 -0.04 1.46 1.31 2k7hA20 LYS 133 HG3 -0.05 -0.01 0.03 -0.04 1.46 1.39 2k7hA20 LYS 133 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.60 2k7hA20 LYS 133 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 2k7hA20 LYS 133 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2k7hA20 LYS 133 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 2k7hA20 THR 134 H -0.06 0.34 -0.16 -0.55 8.28 7.85 2k7hA20 THR 134 HA -0.01 -0.00 0.38 -0.75 4.39 4.00 2k7hA20 THR 134 HB -0.02 0.13 0.12 -0.04 4.32 4.51 2k7hA20 THR 134 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 2k7hA20 GLY 135 H -0.01 0.45 -0.32 -0.55 8.43 8.00 2k7hA20 GLY 135 HA2 0.11 0.04 0.40 -0.51 4.01 4.04 2k7hA20 GLY 135 HA3 0.13 0.06 0.29 -0.51 4.01 3.97 2k7hA20 LYS 136 H 0.00 0.53 -0.15 -0.55 8.42 8.25 2k7hA20 LYS 136 HA -0.02 0.01 0.50 -0.75 4.32 4.06 2k7hA20 LYS 136 HB2 -0.00 0.03 0.09 -0.04 1.87 1.95 2k7hA20 LYS 136 HB3 -0.03 0.07 0.13 -0.04 1.79 1.93 2k7hA20 LYS 136 HG2 -0.04 -0.05 -0.11 -0.04 1.46 1.22 2k7hA20 LYS 136 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.39 2k7hA20 LYS 136 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.61 2k7hA20 LYS 136 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.58 2k7hA20 LYS 136 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 2k7hA20 LYS 136 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.89 2k7hA20 ALA 137 H -0.02 0.83 0.01 -0.55 8.40 8.68 2k7hA20 ALA 137 HA -0.02 -0.02 0.38 -0.75 4.34 3.92 2k7hA20 ALA 137 HB3 -0.01 0.04 0.05 -0.04 1.41 1.44 2k7hA20 LYS 138 H -0.00 0.52 -0.42 -0.55 8.42 7.96 2k7hA20 LYS 138 HA -0.01 0.02 0.45 -0.75 4.32 4.02 2k7hA20 LYS 138 HB2 0.02 0.02 0.08 -0.04 1.87 1.95 2k7hA20 LYS 138 HB3 0.03 0.14 0.15 -0.04 1.79 2.07 2k7hA20 LYS 138 HG2 0.00 -0.03 -0.26 -0.04 1.46 1.13 2k7hA20 LYS 138 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.37 2k7hA20 LYS 138 HD2 0.06 0.04 -0.03 -0.04 1.69 1.72 2k7hA20 LYS 138 HD3 0.08 0.01 -0.04 -0.04 1.68 1.70 2k7hA20 LYS 138 HE2 0.03 0.00 -0.10 -0.04 2.99 2.88 2k7hA20 LYS 138 HE3 0.05 -0.03 -0.16 -0.04 2.99 2.82 2k7hA20 ALA 139 H -0.06 0.46 -0.10 -0.55 8.40 8.16 2k7hA20 ALA 139 HA -0.11 0.01 0.42 -0.75 4.34 3.90 2k7hA20 ALA 139 HB3 -0.36 0.02 0.10 -0.04 1.41 1.12 2k7hA20 ASP 140 H -0.05 0.74 -0.20 -0.55 8.40 8.34 2k7hA20 ASP 140 HA 0.02 -0.05 0.35 -0.75 4.63 4.20 2k7hA20 ASP 140 HB2 -0.01 0.20 0.13 -0.04 2.71 2.99 2k7hA20 ASP 140 HB3 0.01 -0.06 0.00 -0.04 2.70 2.61 2k7hA20 ALA 141 H -0.02 0.43 -0.33 -0.55 8.40 7.94 2k7hA20 ALA 141 HA -0.01 -0.03 0.31 -0.75 4.34 3.87 2k7hA20 ALA 141 HB3 -0.04 0.03 0.05 -0.04 1.41 1.42 2k7hA20 LEU 142 H -0.03 0.36 -0.49 -0.55 8.37 7.66 2k7hA20 LEU 142 HA -0.07 0.04 0.44 -0.75 4.35 4.01 2k7hA20 LEU 142 HB2 -0.06 -0.01 0.10 -0.04 1.64 1.62 2k7hA20 LEU 142 HB3 -0.06 0.06 0.16 -0.04 1.64 1.77 2k7hA20 LEU 142 HG -0.16 -0.03 -0.04 -0.04 1.64 1.37 2k7hA20 LEU 142 HD13 -0.12 -0.01 -0.27 -0.04 0.93 0.48 2k7hA20 LEU 142 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.78 2k7hA20 PHE 143 H 0.10 0.51 0.04 -0.55 8.34 8.43 2k7hA20 PHE 143 HA -0.07 0.03 0.39 -0.75 4.62 4.21 2k7hA20 PHE 143 HB2 -0.05 0.00 0.06 -0.04 3.15 3.12 2k7hA20 PHE 143 HB3 -0.04 0.03 0.15 -0.04 3.06 3.16 2k7hA20 PHE 143 HD2 -0.01 0.03 -0.15 -0.04 7.28 7.11 2k7hA20 PHE 143 HE2 0.02 0.02 -0.11 -0.04 7.38 7.26 2k7hA20 PHE 143 HZ 0.02 -0.01 -0.13 -0.04 7.32 7.15 2k7hA20 LYS 144 H 0.17 0.84 0.02 -0.55 8.42 8.90 2k7hA20 LYS 144 HA 0.03 -0.08 0.34 -0.75 4.32 3.86 2k7hA20 LYS 144 HB2 0.02 0.10 0.02 -0.04 1.87 1.97 2k7hA20 LYS 144 HB3 0.02 -0.04 -0.02 -0.04 1.79 1.71 2k7hA20 LYS 144 HG2 0.14 -0.06 0.02 -0.04 1.46 1.52 2k7hA20 LYS 144 HG3 0.14 0.11 0.03 -0.04 1.46 1.70 2k7hA20 LYS 144 HD2 0.03 0.01 -0.15 -0.04 1.69 1.53 2k7hA20 LYS 144 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.62 2k7hA20 LYS 144 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 2k7hA20 LYS 144 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.87 2k7hA20 ALA 145 H -0.06 0.40 -0.64 -0.55 8.40 7.56 2k7hA20 ALA 145 HA -0.06 -0.02 0.33 -0.75 4.34 3.83 2k7hA20 ALA 145 HB3 -0.08 0.06 0.10 -0.04 1.41 1.44 2k7hA20 ILE 146 H -0.22 0.46 -0.17 -0.55 8.25 7.76 2k7hA20 ILE 146 HA -0.23 0.05 0.40 -0.75 4.18 3.65 2k7hA20 ILE 146 HB -0.49 0.01 0.15 -0.04 1.89 1.52 2k7hA20 ILE 146 HG12 -0.25 -0.02 -0.05 -0.04 1.49 1.14 2k7hA20 ILE 146 HG13 -0.22 0.07 0.03 -0.04 1.21 1.06 2k7hA20 ILE 146 HG23 -0.29 -0.01 -0.17 -0.04 0.93 0.42 2k7hA20 ILE 146 HD13 -0.21 -0.03 -0.04 -0.04 0.88 0.56 2k7hA20 GLU 147 H -0.52 0.61 0.01 -0.55 8.60 8.16 2k7hA20 GLU 147 HA -0.20 -0.01 0.36 -0.75 4.29 3.68 2k7hA20 GLU 147 HB2 -0.55 -0.02 0.03 -0.04 2.09 1.51 2k7hA20 GLU 147 HB3 -0.18 0.01 0.10 -0.04 1.99 1.87 2k7hA20 GLU 147 HG2 -0.03 0.02 -0.27 -0.04 2.34 2.02 2k7hA20 GLU 147 HG3 -0.03 -0.06 -0.02 -0.04 2.34 2.19 2k7hA20 ALA 148 H -0.11 0.84 0.01 -0.55 8.40 8.60 2k7hA20 ALA 148 HA -0.04 -0.08 0.33 -0.75 4.34 3.80 2k7hA20 ALA 148 HB3 -0.03 0.00 0.05 -0.04 1.41 1.39 2k7hA20 TYR 149 H -0.01 0.43 -0.60 -0.55 8.29 7.56 2k7hA20 TYR 149 HA -0.14 -0.01 0.40 -0.75 4.56 4.05 2k7hA20 TYR 149 HB2 -0.19 0.07 0.12 -0.04 3.06 3.02 2k7hA20 TYR 149 HB3 -0.23 0.20 0.18 -0.04 2.98 3.08 2k7hA20 TYR 149 HD2 -0.28 0.07 -0.30 -0.04 7.15 6.60 2k7hA20 TYR 149 HE2 -0.33 -0.02 -0.08 -0.04 6.85 6.39 2k7hA20 LEU 150 H -0.03 0.47 -0.16 -0.55 8.37 8.11 2k7hA20 LEU 150 HA -0.07 0.02 0.37 -0.75 4.35 3.93 2k7hA20 LEU 150 HB2 -0.05 0.05 0.10 -0.04 1.64 1.70 2k7hA20 LEU 150 HB3 -0.03 -0.08 0.01 -0.04 1.64 1.50 2k7hA20 LEU 150 HG -0.12 0.34 0.20 -0.04 1.64 2.02 2k7hA20 LEU 150 HD13 -0.09 -0.06 -0.09 -0.04 0.93 0.65 2k7hA20 LEU 150 HD23 -0.22 -0.03 -0.09 -0.04 0.89 0.50 2k7hA20 LEU 151 H -0.06 0.42 -0.27 -0.55 8.37 7.92 2k7hA20 LEU 151 HA -0.02 0.01 0.36 -0.75 4.35 3.94 2k7hA20 LEU 151 HB2 -0.04 0.17 0.10 -0.04 1.64 1.83 2k7hA20 LEU 151 HB3 -0.03 -0.06 0.00 -0.04 1.64 1.52 2k7hA20 LEU 151 HG -0.01 -0.03 -0.07 -0.04 1.64 1.48 2k7hA20 LEU 151 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 2k7hA20 LEU 151 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 2k7hA20 ALA 152 H -0.16 0.35 -0.37 -0.55 8.40 7.67 2k7hA20 ALA 152 HA -0.06 -0.00 0.52 -0.75 4.34 4.04 2k7hA20 ALA 152 HB3 -0.23 -0.00 0.09 -0.04 1.41 1.23 2k7hA20 HIS 153 H -0.15 0.37 -0.53 -0.55 8.41 7.55 2k7hA20 HIS 153 HA -0.13 0.12 0.92 -0.75 4.63 4.79 2k7hA20 HIS 153 HB2 -0.53 0.17 0.09 -0.04 3.26 2.94 2k7hA20 HIS 153 HB3 -0.00 -0.17 0.11 -0.04 3.20 3.09 2k7hA20 HIS 153 HD2 -0.29 0.43 -0.58 -0.04 6.97 6.49 2k7hA20 HIS 153 HE1 0.08 -0.04 -0.03 -0.04 7.75 7.72 2k7hA20 PRO 154 HA 0.03 0.15 0.46 -0.51 4.44 4.56 2k7hA20 PRO 154 HB2 -0.01 -0.02 -0.00 -0.04 2.28 2.21 2k7hA20 PRO 154 HB3 -0.01 0.05 0.09 -0.04 2.02 2.12 2k7hA20 PRO 154 HG2 -0.05 -0.04 0.03 -0.04 2.03 1.93 2k7hA20 PRO 154 HG3 -0.03 0.04 0.04 -0.04 2.03 2.03 2k7hA20 PRO 154 HD2 -0.10 0.09 0.16 -0.04 3.68 3.78 2k7hA20 PRO 154 HD3 -0.03 0.30 -0.25 -0.04 3.65 3.62 2k7hA20 ASP 155 H -0.04 0.12 -0.27 -0.55 8.40 7.66 2k7hA20 ASP 155 HA -0.01 0.10 0.47 -0.75 4.63 4.43 2k7hA20 ASP 155 HB2 -0.08 0.01 -0.01 -0.04 2.71 2.58 2k7hA20 ASP 155 HB3 -0.03 -0.03 0.08 -0.04 2.70 2.68 2k7hA20 TYR 156 H 0.17 0.25 -0.70 -0.55 8.29 7.45 2k7hA20 TYR 156 HA 0.05 -0.05 0.39 -0.75 4.56 4.20 2k7hA20 TYR 156 HB2 0.14 0.04 0.09 -0.04 3.06 3.29 2k7hA20 TYR 156 HB3 0.06 0.05 0.05 -0.04 2.98 3.11 2k7hA20 TYR 156 HD2 0.10 -0.06 -0.13 -0.04 7.15 7.02 2k7hA20 TYR 156 HE2 0.02 -0.06 -0.05 -0.04 6.85 6.71 2k7hA20 ASN 157 H -0.80 0.06 0.06 -0.55 8.53 7.30 2k7hA20 ASN 157 HA -0.09 0.26 0.60 -0.75 4.76 4.78 2k7hA20 ASN 157 HB2 -0.28 -0.03 0.08 -0.04 2.88 2.62 2k7hA20 ASN 157 HB3 -0.12 -0.02 0.05 -0.04 2.79 2.66 2k7hA20 ASN 157 HD21 -0.07 0.03 -0.02 -0.04 7.03 6.93 2k7hA20 ASN 157 HD22 -0.10 -0.05 0.00 -0.04 7.74 7.54