============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 6 1.000 12.875 28.945 17.314 -99.200 -91.000 TYR 16 0.840 14.841 23.830 18.396 -99.200 -91.000 PHE 19 1.000 15.810 27.785 13.533 -99.200 -91.000 TYR 35 0.840 26.205 3.492 5.184 -99.200 -91.000 TYR 49 0.840 29.278 33.385 2.760 -99.200 -91.000 TYR 72 0.840 33.274 26.050 12.070 -99.200 -91.000 TYR 76 0.840 26.227 39.458 17.249 -99.200 -91.000 TYR 80 0.840 23.433 51.075 18.578 -99.200 -91.000 TYR 86 0.840 29.714 46.093 9.587 -99.200 -91.000 HIS 87 0.900 27.355 43.288 16.917 -99.200 -91.000 PHE 89 1.000 32.805 34.939 15.996 -99.200 -91.000 TYR 97 0.840 35.283 42.864 7.817 -99.200 -91.000 TYR 118 0.840 34.777 37.349 21.758 -99.200 -91.000 TYR 122 0.840 31.592 24.966 20.880 -99.200 -91.000 PHE 157 1.000 27.178 44.011 22.838 -99.200 -91.000 PHE 165 1.000 23.140 35.836 20.570 -99.200 -91.000 PHE 179 1.000 26.551 15.895 16.254 -99.200 -91.000 TYR 181 0.840 21.665 12.956 22.846 -99.200 -91.000 PHE 190 1.000 10.141 24.470 23.027 -99.200 -91.000 PHE 194 1.000 18.805 21.928 27.626 -99.200 -91.000 TRP 207 1.040 29.223 17.321 12.223 -99.200 -91.000 TRP6 207 1.020 29.832 19.170 10.896 -99.200 -91.000 HIS 215 0.900 32.777 9.534 2.275 -99.200 -91.000 TRP 236 1.040 27.383 4.343 22.269 -99.200 -91.000 TRP6 236 1.020 26.516 6.143 21.035 -99.200 -91.000 TYR 253 0.840 32.929 17.486 0.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1qA1 ILE 1 HA 0.02 -0.18 0.24 -0.75 4.18 3.50 1j1qA1 ILE 1 HB 0.02 0.03 -0.13 -0.04 1.89 1.77 1j1qA1 ILE 1 HG12 0.03 -0.07 0.07 -0.04 1.49 1.48 1j1qA1 ILE 1 HG13 0.03 0.05 -0.07 -0.04 1.21 1.19 1j1qA1 ILE 1 HG23 0.01 -0.01 0.04 -0.04 0.93 0.93 1j1qA1 ILE 1 HD13 0.02 0.01 -0.00 -0.04 0.88 0.86 1j1qA1 ASN 2 H 0.03 0.03 0.06 -0.55 8.53 8.10 1j1qA1 ASN 2 HA 0.03 -0.09 0.36 -0.75 4.76 4.31 1j1qA1 ASN 2 HB2 0.04 0.09 -0.05 -0.04 2.88 2.92 1j1qA1 ASN 2 HB3 0.03 -0.04 0.12 -0.04 2.79 2.86 1j1qA1 ASN 2 HD21 0.03 0.04 -0.07 -0.04 7.03 6.99 1j1qA1 ASN 2 HD22 0.05 0.01 -0.22 -0.04 7.74 7.54 1j1qA1 THR 3 H 0.04 0.03 0.14 -0.55 8.28 7.95 1j1qA1 THR 3 HA 0.06 0.21 0.73 -0.75 4.39 4.64 1j1qA1 THR 3 HB 0.04 -0.07 0.10 -0.04 4.32 4.36 1j1qA1 THR 3 HG23 0.05 -0.03 -0.24 -0.04 1.22 0.96 1j1qA1 ILE 4 H 0.10 0.64 0.39 -0.55 8.25 8.83 1j1qA1 ILE 4 HA 0.11 0.07 0.75 -0.75 4.18 4.36 1j1qA1 ILE 4 HB 0.18 -0.01 0.22 -0.04 1.89 2.24 1j1qA1 ILE 4 HG12 0.09 -0.03 -0.11 -0.04 1.49 1.39 1j1qA1 ILE 4 HG13 0.08 0.13 -0.21 -0.04 1.21 1.17 1j1qA1 ILE 4 HG23 0.29 -0.01 -0.10 -0.04 0.93 1.07 1j1qA1 ILE 4 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.82 1j1qA1 THR 5 H 0.09 0.18 0.18 -0.55 8.28 8.18 1j1qA1 THR 5 HA 0.03 0.36 1.10 -0.75 4.39 5.13 1j1qA1 THR 5 HB 0.02 -0.04 0.05 -0.04 4.32 4.31 1j1qA1 THR 5 HG23 -0.02 -0.02 -0.17 -0.04 1.22 0.97 1j1qA1 PHE 6 H -0.07 0.71 0.37 -0.55 8.34 8.80 1j1qA1 PHE 6 HA -0.25 0.12 0.79 -0.75 4.62 4.53 1j1qA1 PHE 6 HB2 -1.94 0.08 -0.10 -0.04 3.15 1.15 1j1qA1 PHE 6 HB3 -0.70 -0.01 0.07 -0.04 3.06 2.38 1j1qA1 PHE 6 HD2 -0.12 0.03 -0.08 -0.04 7.28 7.07 1j1qA1 PHE 6 HE2 0.16 -0.07 -0.18 -0.04 7.38 7.25 1j1qA1 PHE 6 HZ 0.28 -0.04 -0.06 -0.04 7.32 7.45 1j1qA1 ASP 7 H -0.49 0.23 0.04 -0.55 8.40 7.63 1j1qA1 ASP 7 HA -0.29 0.13 0.93 -0.75 4.63 4.65 1j1qA1 ASP 7 HB2 -0.16 0.07 0.01 -0.04 2.71 2.58 1j1qA1 ASP 7 HB3 -0.25 0.06 0.15 -0.04 2.70 2.63 1j1qA1 ALA 8 H -0.31 0.52 0.24 -0.55 8.40 8.30 1j1qA1 ALA 8 HA -0.38 0.07 0.52 -0.75 4.34 3.80 1j1qA1 ALA 8 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 1j1qA1 GLY 9 H -0.17 0.15 -0.32 -0.55 8.43 7.55 1j1qA1 GLY 9 HA2 -0.06 0.01 0.49 -0.51 4.01 3.94 1j1qA1 GLY 9 HA3 -0.07 0.10 -0.06 -0.51 4.01 3.47 1j1qA1 ASN 10 H -0.13 0.12 -0.41 -0.55 8.53 7.57 1j1qA1 ASN 10 HA -0.02 0.18 0.72 -0.75 4.76 4.89 1j1qA1 ASN 10 HB2 -0.04 0.00 -0.14 -0.04 2.88 2.67 1j1qA1 ASN 10 HB3 -0.05 -0.03 0.12 -0.04 2.79 2.79 1j1qA1 ASN 10 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.97 1j1qA1 ASN 10 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.69 1j1qA1 ALA 11 H 0.02 0.20 -0.18 -0.55 8.40 7.89 1j1qA1 ALA 11 HA 0.05 0.13 0.73 -0.75 4.34 4.51 1j1qA1 ALA 11 HB3 0.20 0.02 0.06 -0.04 1.41 1.66 1j1qA1 THR 12 H 0.21 0.17 0.26 -0.55 8.28 8.37 1j1qA1 THR 12 HA 0.01 0.24 0.49 -0.75 4.39 4.38 1j1qA1 THR 12 HB -0.06 -0.03 0.17 -0.04 4.32 4.35 1j1qA1 THR 12 HG23 0.03 0.06 -0.09 -0.04 1.22 1.19 1j1qA1 ILE 13 H -0.59 0.24 0.15 -0.55 8.25 7.50 1j1qA1 ILE 13 HA -0.65 0.11 0.48 -0.75 4.18 3.36 1j1qA1 ILE 13 HB -0.27 -0.04 0.19 -0.04 1.89 1.73 1j1qA1 ILE 13 HG12 -0.43 0.02 0.15 -0.04 1.49 1.19 1j1qA1 ILE 13 HG13 -1.20 -0.05 0.13 -0.04 1.21 0.04 1j1qA1 ILE 13 HG23 -0.10 0.02 -0.10 -0.04 0.93 0.72 1j1qA1 ILE 13 HD13 -0.14 0.05 0.09 -0.04 0.88 0.84 1j1qA1 ASN 14 H -0.09 0.09 -0.11 -0.55 8.53 7.88 1j1qA1 ASN 14 HA 0.01 0.13 0.45 -0.75 4.76 4.59 1j1qA1 ASN 14 HB2 -0.02 -0.05 0.10 -0.04 2.88 2.88 1j1qA1 ASN 14 HB3 0.02 0.08 -0.09 -0.04 2.79 2.76 1j1qA1 ASN 14 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 1j1qA1 ASN 14 HD22 0.01 0.02 -0.01 -0.04 7.74 7.71 1j1qA1 LYS 15 H 0.08 0.06 -0.21 -0.55 8.42 7.80 1j1qA1 LYS 15 HA 0.14 0.11 0.55 -0.75 4.32 4.37 1j1qA1 LYS 15 HB2 0.24 -0.11 0.24 -0.04 1.87 2.19 1j1qA1 LYS 15 HB3 0.27 0.05 0.04 -0.04 1.79 2.11 1j1qA1 LYS 15 HG2 0.07 -0.06 0.07 -0.04 1.46 1.50 1j1qA1 LYS 15 HG3 0.06 0.12 0.09 -0.04 1.46 1.69 1j1qA1 LYS 15 HD2 0.08 -0.04 0.00 -0.04 1.69 1.70 1j1qA1 LYS 15 HD3 0.05 0.03 0.01 -0.04 1.68 1.73 1j1qA1 LYS 15 HE2 0.05 0.03 0.04 -0.04 2.99 3.07 1j1qA1 LYS 15 HE3 0.13 -0.01 0.08 -0.04 2.99 3.15 1j1qA1 TYR 16 H 0.40 0.47 -0.00 -0.55 8.29 8.60 1j1qA1 TYR 16 HA 0.05 0.04 0.51 -0.75 4.56 4.42 1j1qA1 TYR 16 HB2 0.45 -0.02 0.09 -0.04 3.06 3.54 1j1qA1 TYR 16 HB3 0.16 0.11 0.14 -0.04 2.98 3.35 1j1qA1 TYR 16 HD2 -0.36 -0.02 -0.05 -0.04 7.15 6.68 1j1qA1 TYR 16 HE2 -0.02 0.07 0.03 -0.04 6.85 6.88 1j1qA1 ALA 17 H 0.13 0.55 -0.07 -0.55 8.40 8.47 1j1qA1 ALA 17 HA -0.08 0.04 0.44 -0.75 4.34 3.99 1j1qA1 ALA 17 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1j1qA1 THR 18 H 0.07 0.42 -0.19 -0.55 8.28 8.02 1j1qA1 THR 18 HA 0.02 0.02 0.49 -0.75 4.39 4.17 1j1qA1 THR 18 HB 0.12 0.12 0.23 -0.04 4.32 4.75 1j1qA1 THR 18 HG23 0.08 -0.01 -0.06 -0.04 1.22 1.19 1j1qA1 PHE 19 H 0.16 0.41 -0.15 -0.55 8.34 8.21 1j1qA1 PHE 19 HA -0.02 0.02 0.44 -0.75 4.62 4.31 1j1qA1 PHE 19 HB2 0.11 0.00 0.13 -0.04 3.15 3.36 1j1qA1 PHE 19 HB3 -0.32 0.11 0.23 -0.04 3.06 3.04 1j1qA1 PHE 19 HD2 -0.40 0.00 -0.05 -0.04 7.28 6.79 1j1qA1 PHE 19 HE2 -0.07 0.03 -0.12 -0.04 7.38 7.17 1j1qA1 PHE 19 HZ 0.01 -0.03 -0.12 -0.04 7.32 7.14 1j1qA1 MET 20 H -0.33 0.54 -0.09 -0.55 8.47 8.04 1j1qA1 MET 20 HA -0.53 0.02 0.40 -0.75 4.52 3.66 1j1qA1 MET 20 HB2 -0.26 0.08 0.17 -0.04 2.15 2.09 1j1qA1 MET 20 HB3 -0.22 0.03 -0.02 -0.04 2.03 1.77 1j1qA1 MET 20 HG2 -0.91 0.07 0.03 -0.04 2.63 1.77 1j1qA1 MET 20 HG3 -0.42 -0.06 -0.05 -0.04 2.56 1.99 1j1qA1 MET 20 HE3 -0.72 -0.00 -0.04 -0.04 2.10 1.29 1j1qA1 GLU 21 H -0.11 0.46 -0.15 -0.55 8.60 8.25 1j1qA1 GLU 21 HA -0.07 0.04 0.40 -0.75 4.29 3.90 1j1qA1 GLU 21 HB2 -0.04 0.05 0.15 -0.04 2.09 2.21 1j1qA1 GLU 21 HB3 -0.03 0.11 0.20 -0.04 1.99 2.23 1j1qA1 GLU 21 HG2 -0.01 -0.00 -0.12 -0.04 2.34 2.17 1j1qA1 GLU 21 HG3 -0.02 0.00 0.04 -0.04 2.34 2.32 1j1qA1 SER 22 H -0.04 0.59 -0.12 -0.55 8.46 8.34 1j1qA1 SER 22 HA -0.01 -0.00 0.36 -0.75 4.49 4.09 1j1qA1 SER 22 HB2 0.05 0.09 0.13 -0.04 3.95 4.18 1j1qA1 SER 22 HB3 0.05 -0.06 0.02 -0.04 3.93 3.90 1j1qA1 LEU 23 H -0.19 0.55 -0.18 -0.55 8.37 8.00 1j1qA1 LEU 23 HA -0.07 -0.00 0.32 -0.75 4.35 3.84 1j1qA1 LEU 23 HB2 -0.40 -0.01 0.07 -0.04 1.64 1.26 1j1qA1 LEU 23 HB3 -0.36 0.12 0.17 -0.04 1.64 1.53 1j1qA1 LEU 23 HG -0.15 0.02 -0.18 -0.04 1.64 1.29 1j1qA1 LEU 23 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 1j1qA1 LEU 23 HD23 -0.36 -0.02 -0.10 -0.04 0.89 0.37 1j1qA1 ARG 24 H -0.12 0.62 -0.08 -0.55 8.46 8.32 1j1qA1 ARG 24 HA -0.06 -0.01 0.26 -0.75 4.34 3.77 1j1qA1 ARG 24 HB2 -0.06 0.03 0.13 -0.04 1.90 1.96 1j1qA1 ARG 24 HB3 -0.04 0.02 0.01 -0.04 1.80 1.75 1j1qA1 ARG 24 HG2 -0.08 -0.02 -0.04 -0.04 1.67 1.49 1j1qA1 ARG 24 HG3 -0.13 0.14 0.06 -0.04 1.67 1.71 1j1qA1 ARG 24 HD2 -0.06 -0.10 -0.05 -0.04 3.22 2.97 1j1qA1 ARG 24 HD3 -0.04 0.16 -0.02 -0.04 3.22 3.29 1j1qA1 ASN 25 H -0.04 0.51 -0.19 -0.55 8.53 8.26 1j1qA1 ASN 25 HA -0.01 0.06 0.41 -0.75 4.76 4.47 1j1qA1 ASN 25 HB2 -0.01 0.07 0.13 -0.04 2.88 3.02 1j1qA1 ASN 25 HB3 -0.00 -0.07 0.02 -0.04 2.79 2.70 1j1qA1 ASN 25 HD21 -0.01 -0.10 -0.02 -0.04 7.03 6.87 1j1qA1 ASN 25 HD22 -0.01 -0.05 -0.06 -0.04 7.74 7.58 1j1qA1 GLU 26 H -0.02 0.42 -0.18 -0.55 8.60 8.28 1j1qA1 GLU 26 HA 0.00 0.05 0.62 -0.75 4.29 4.20 1j1qA1 GLU 26 HB2 -0.00 0.06 0.10 -0.04 2.09 2.21 1j1qA1 GLU 26 HB3 0.01 -0.04 -0.06 -0.04 1.99 1.86 1j1qA1 GLU 26 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 1j1qA1 GLU 26 HG3 0.03 -0.00 -0.04 -0.04 2.34 2.29 1j1qA1 ALA 27 H -0.02 0.45 -0.10 -0.55 8.40 8.19 1j1qA1 ALA 27 HA -0.00 -0.02 0.43 -0.75 4.34 3.99 1j1qA1 ALA 27 HB3 -0.02 -0.02 0.01 -0.04 1.41 1.35 1j1qA1 LYS 28 H -0.00 0.41 -0.18 -0.55 8.42 8.09 1j1qA1 LYS 28 HA 0.02 -0.06 0.09 -0.75 4.32 3.61 1j1qA1 LYS 28 HB2 0.02 0.04 -0.02 -0.04 1.87 1.86 1j1qA1 LYS 28 HB3 0.01 0.05 0.03 -0.04 1.79 1.84 1j1qA1 LYS 28 HG2 -0.00 0.13 -0.05 -0.04 1.46 1.50 1j1qA1 LYS 28 HG3 0.01 -0.05 -0.56 -0.04 1.46 0.82 1j1qA1 LYS 28 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1j1qA1 LYS 28 HD3 -0.00 -0.00 -0.09 -0.04 1.68 1.54 1j1qA1 LYS 28 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 1j1qA1 LYS 28 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1j1qA1 ASP 29 H 0.02 0.56 0.39 -0.55 8.40 8.82 1j1qA1 ASP 29 HA -0.00 0.08 0.73 -0.75 4.63 4.69 1j1qA1 ASP 29 HB2 0.02 -0.02 0.01 -0.04 2.71 2.69 1j1qA1 ASP 29 HB3 0.04 0.05 0.12 -0.04 2.70 2.87 1j1qA1 PRO 30 HA 0.00 0.17 0.40 -0.51 4.44 4.51 1j1qA1 PRO 30 HB2 0.00 -0.04 0.03 -0.04 2.28 2.23 1j1qA1 PRO 30 HB3 0.00 0.10 0.09 -0.04 2.02 2.17 1j1qA1 PRO 30 HG2 -0.00 -0.08 0.09 -0.04 2.03 1.99 1j1qA1 PRO 30 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 1j1qA1 PRO 30 HD2 -0.00 -0.05 0.28 -0.04 3.68 3.87 1j1qA1 PRO 30 HD3 -0.00 0.39 0.25 -0.04 3.65 4.25 1j1qA1 SER 31 H 0.01 -0.02 -0.22 -0.55 8.46 7.69 1j1qA1 SER 31 HA 0.00 0.16 0.69 -0.75 4.49 4.58 1j1qA1 SER 31 HB2 0.01 -0.05 0.05 -0.04 3.95 3.92 1j1qA1 SER 31 HB3 0.01 -0.02 0.00 -0.04 3.93 3.88 1j1qA1 LEU 32 H 0.03 -0.01 -0.11 -0.55 8.37 7.73 1j1qA1 LEU 32 HA 0.02 0.03 0.48 -0.75 4.35 4.12 1j1qA1 LEU 32 HB2 0.06 0.00 0.08 -0.04 1.64 1.74 1j1qA1 LEU 32 HB3 0.05 0.04 -0.10 -0.04 1.64 1.59 1j1qA1 LEU 32 HG 0.09 0.07 -0.02 -0.04 1.64 1.75 1j1qA1 LEU 32 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.86 1j1qA1 LEU 32 HD23 0.17 -0.00 -0.04 -0.04 0.89 0.98 1j1qA1 LYS 33 H 0.00 0.19 0.18 -0.55 8.42 8.25 1j1qA1 LYS 33 HA 0.01 0.21 0.52 -0.75 4.32 4.32 1j1qA1 LYS 33 HB2 0.00 0.24 -0.53 -0.04 1.87 1.55 1j1qA1 LYS 33 HB3 -0.01 -0.07 -0.13 -0.04 1.79 1.54 1j1qA1 LYS 33 HG2 -0.01 -0.12 -0.28 -0.04 1.46 1.01 1j1qA1 LYS 33 HG3 0.01 0.03 -0.71 -0.04 1.46 0.75 1j1qA1 LYS 33 HD2 0.00 -0.01 -0.18 -0.04 1.69 1.45 1j1qA1 LYS 33 HD3 -0.00 0.06 -0.19 -0.04 1.68 1.51 1j1qA1 LYS 33 HE2 -0.02 0.01 -0.11 -0.04 2.99 2.84 1j1qA1 LYS 33 HE3 -0.03 0.21 -0.09 -0.04 2.99 3.04 1j1qA1 CYS 34 H 0.02 0.59 0.17 -0.55 8.50 8.73 1j1qA1 CYS 34 HA -0.13 0.24 0.74 -0.75 4.58 4.67 1j1qA1 CYS 34 HB2 0.09 -0.02 -0.05 -0.04 2.97 2.95 1j1qA1 CYS 34 HB3 0.03 0.05 -0.05 -0.04 2.97 2.97 1j1qA1 TYR 35 H -0.47 0.46 -0.09 -0.55 8.29 7.64 1j1qA1 TYR 35 HA -0.01 -0.05 0.20 -0.75 4.56 3.95 1j1qA1 TYR 35 HB2 -0.01 0.13 -0.22 -0.04 3.06 2.92 1j1qA1 TYR 35 HB3 -0.00 -0.04 0.15 -0.04 2.98 3.05 1j1qA1 TYR 35 HD2 -0.02 0.08 -0.11 -0.04 7.15 7.06 1j1qA1 TYR 35 HE2 -0.04 0.14 0.00 -0.04 6.85 6.91 1j1qA1 GLY 36 H -0.02 0.43 -0.36 -0.55 8.43 7.93 1j1qA1 GLY 36 HA2 0.01 0.01 0.21 -0.51 4.01 3.72 1j1qA1 GLY 36 HA3 0.03 0.02 0.34 -0.51 4.01 3.89 1j1qA1 ILE 37 H 0.05 0.41 -0.31 -0.55 8.25 7.85 1j1qA1 ILE 37 HA 0.04 0.20 0.69 -0.75 4.18 4.35 1j1qA1 ILE 37 HB 0.06 -0.05 0.03 -0.04 1.89 1.90 1j1qA1 ILE 37 HG12 0.06 0.08 -0.10 -0.04 1.49 1.48 1j1qA1 ILE 37 HG13 0.09 0.10 -0.22 -0.04 1.21 1.14 1j1qA1 ILE 37 HG23 0.04 0.04 -0.30 -0.04 0.93 0.67 1j1qA1 ILE 37 HD13 0.07 -0.06 -0.07 -0.04 0.88 0.78 1j1qA1 PRO 38 HA 0.02 0.16 0.51 -0.51 4.44 4.62 1j1qA1 PRO 38 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.24 1j1qA1 PRO 38 HB3 0.01 0.09 0.08 -0.04 2.02 2.17 1j1qA1 PRO 38 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 1j1qA1 PRO 38 HG3 0.01 0.00 0.07 -0.04 2.03 2.07 1j1qA1 PRO 38 HD2 0.02 0.27 0.18 -0.04 3.68 4.12 1j1qA1 PRO 38 HD3 0.02 0.17 0.30 -0.04 3.65 4.11 1j1qA1 MET 39 H 0.03 0.56 0.19 -0.55 8.47 8.70 1j1qA1 MET 39 HA 0.04 0.09 0.94 -0.75 4.52 4.84 1j1qA1 MET 39 HB2 0.02 -0.04 -0.19 -0.04 2.15 1.90 1j1qA1 MET 39 HB3 0.05 -0.11 -0.16 -0.04 2.03 1.77 1j1qA1 MET 39 HG2 0.07 0.26 -0.18 -0.04 2.63 2.73 1j1qA1 MET 39 HG3 -0.04 0.08 -0.24 -0.04 2.56 2.32 1j1qA1 MET 39 HE3 -0.08 0.06 -0.05 -0.04 2.10 1.98 1j1qA1 LEU 40 H 0.07 0.56 0.16 -0.55 8.37 8.62 1j1qA1 LEU 40 HA 0.05 0.14 0.59 -0.75 4.35 4.38 1j1qA1 LEU 40 HB2 0.10 -0.17 0.20 -0.04 1.64 1.73 1j1qA1 LEU 40 HB3 0.07 0.14 0.11 -0.04 1.64 1.92 1j1qA1 LEU 40 HG 0.18 0.02 -0.08 -0.04 1.64 1.71 1j1qA1 LEU 40 HD13 0.31 -0.04 -0.23 -0.04 0.93 0.92 1j1qA1 LEU 40 HD23 0.05 0.05 -0.21 -0.04 0.89 0.74 1j1qA1 PRO 41 HA -0.04 -0.02 0.47 -0.51 4.44 4.34 1j1qA1 PRO 41 HB2 -0.10 -0.01 0.10 -0.04 2.28 2.23 1j1qA1 PRO 41 HB3 -0.04 -0.02 0.16 -0.04 2.02 2.08 1j1qA1 PRO 41 HG2 -0.07 -0.07 -0.09 -0.04 2.03 1.76 1j1qA1 PRO 41 HG3 -0.04 0.14 0.01 -0.04 2.03 2.09 1j1qA1 PRO 41 HD2 0.00 0.21 0.15 -0.04 3.68 4.00 1j1qA1 PRO 41 HD3 0.00 0.25 0.16 -0.04 3.65 4.02 1j1qA1 ASN 42 H -0.52 0.03 0.12 -0.55 8.53 7.62 1j1qA1 ASN 42 HA -0.40 0.29 0.94 -0.75 4.76 4.84 1j1qA1 ASN 42 HB2 -0.55 -0.06 0.18 -0.04 2.88 2.40 1j1qA1 ASN 42 HB3 -2.26 0.07 0.08 -0.04 2.79 0.65 1j1qA1 ASN 42 HD21 -0.16 0.04 -0.03 -0.04 7.03 6.84 1j1qA1 ASN 42 HD22 -0.22 0.02 0.03 -0.04 7.74 7.52 1j1qA1 THR 43 H -0.19 0.13 0.12 -0.55 8.28 7.79 1j1qA1 THR 43 HA -0.12 0.10 0.27 -0.75 4.39 3.89 1j1qA1 THR 43 HB -0.06 0.02 0.13 -0.04 4.32 4.36 1j1qA1 THR 43 HG23 -0.05 0.00 0.07 -0.04 1.22 1.20 1j1qA1 ASN 44 H -0.15 0.02 -0.47 -0.55 8.53 7.38 1j1qA1 ASN 44 HA -0.08 0.30 0.99 -0.75 4.76 5.22 1j1qA1 ASN 44 HB2 -0.06 0.04 0.15 -0.04 2.88 2.96 1j1qA1 ASN 44 HB3 -0.06 -0.03 -0.05 -0.04 2.79 2.61 1j1qA1 ASN 44 HD21 -0.07 -0.02 -0.04 -0.04 7.03 6.85 1j1qA1 ASN 44 HD22 -0.07 0.06 -0.08 -0.04 7.74 7.60 1j1qA1 SER 45 H -0.11 0.23 -0.35 -0.55 8.46 7.68 1j1qA1 SER 45 HA -0.07 0.07 0.57 -0.75 4.49 4.31 1j1qA1 SER 45 HB2 -0.06 -0.06 0.11 -0.04 3.95 3.90 1j1qA1 SER 45 HB3 -0.09 0.00 0.05 -0.04 3.93 3.85 1j1qA1 THR 46 H -0.04 0.10 0.14 -0.55 8.28 7.92 1j1qA1 THR 46 HA -0.03 0.04 0.42 -0.75 4.39 4.06 1j1qA1 THR 46 HB -0.02 0.01 0.18 -0.04 4.32 4.44 1j1qA1 THR 46 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 1j1qA1 ILE 47 H -0.04 0.17 -0.10 -0.55 8.25 7.73 1j1qA1 ILE 47 HA -0.02 0.07 0.79 -0.75 4.18 4.26 1j1qA1 ILE 47 HB -0.02 0.04 0.14 -0.04 1.89 2.01 1j1qA1 ILE 47 HG12 0.01 0.05 -0.01 -0.04 1.49 1.49 1j1qA1 ILE 47 HG13 -0.01 -0.19 -0.43 -0.04 1.21 0.54 1j1qA1 ILE 47 HG23 0.02 0.01 0.01 -0.04 0.93 0.93 1j1qA1 ILE 47 HD13 0.01 0.03 0.01 -0.04 0.88 0.89 1j1qA1 LYS 48 H -0.16 0.15 0.09 -0.55 8.42 7.95 1j1qA1 LYS 48 HA -0.24 0.16 0.70 -0.75 4.32 4.19 1j1qA1 LYS 48 HB2 -0.82 -0.00 0.05 -0.04 1.87 1.06 1j1qA1 LYS 48 HB3 -0.69 -0.11 0.12 -0.04 1.79 1.07 1j1qA1 LYS 48 HG2 -0.20 -0.00 -0.06 -0.04 1.46 1.16 1j1qA1 LYS 48 HG3 -0.17 0.14 -0.21 -0.04 1.46 1.18 1j1qA1 LYS 48 HD2 -0.13 -0.05 -0.01 -0.04 1.69 1.46 1j1qA1 LYS 48 HD3 -0.17 -0.09 0.03 -0.04 1.68 1.42 1j1qA1 LYS 48 HE2 -0.05 -0.12 0.01 -0.04 2.99 2.79 1j1qA1 LYS 48 HE3 -0.09 0.13 0.05 -0.04 2.99 3.04 1j1qA1 TYR 49 H -0.02 0.16 -0.01 -0.55 8.29 7.86 1j1qA1 TYR 49 HA 0.02 0.15 1.10 -0.75 4.56 5.07 1j1qA1 TYR 49 HB2 0.01 0.01 -0.07 -0.04 3.06 2.97 1j1qA1 TYR 49 HB3 0.02 0.09 0.06 -0.04 2.98 3.11 1j1qA1 TYR 49 HD2 0.02 0.06 -0.07 -0.04 7.15 7.11 1j1qA1 TYR 49 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 1j1qA1 LEU 50 H 0.16 0.48 0.28 -0.55 8.37 8.74 1j1qA1 LEU 50 HA 0.08 0.27 0.80 -0.75 4.35 4.74 1j1qA1 LEU 50 HB2 0.07 -0.13 -0.04 -0.04 1.64 1.49 1j1qA1 LEU 50 HB3 0.06 0.07 -0.02 -0.04 1.64 1.71 1j1qA1 LEU 50 HG 0.04 -0.13 -0.37 -0.04 1.64 1.13 1j1qA1 LEU 50 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 1j1qA1 LEU 50 HD23 0.03 0.09 -0.18 -0.04 0.89 0.79 1j1qA1 LEU 51 H 0.07 0.35 0.20 -0.55 8.37 8.44 1j1qA1 LEU 51 HA 0.08 0.30 1.04 -0.75 4.35 5.02 1j1qA1 LEU 51 HB2 0.06 -0.02 0.11 -0.04 1.64 1.75 1j1qA1 LEU 51 HB3 0.06 -0.01 -0.00 -0.04 1.64 1.64 1j1qA1 LEU 51 HG 0.05 -0.06 -0.33 -0.04 1.64 1.26 1j1qA1 LEU 51 HD13 0.03 0.02 -0.11 -0.04 0.93 0.83 1j1qA1 LEU 51 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.73 1j1qA1 VAL 52 H 0.10 0.61 0.26 -0.55 8.24 8.66 1j1qA1 VAL 52 HA 0.15 0.32 1.01 -0.75 4.13 4.86 1j1qA1 VAL 52 HB 0.15 -0.11 0.12 -0.04 2.12 2.24 1j1qA1 VAL 52 HG13 0.34 -0.00 -0.19 -0.04 0.97 1.08 1j1qA1 VAL 52 HG23 0.15 -0.00 -0.22 -0.04 0.95 0.84 1j1qA1 LYS 53 H 0.09 0.57 0.18 -0.55 8.42 8.71 1j1qA1 LYS 53 HA 0.07 0.20 1.09 -0.75 4.32 4.93 1j1qA1 LYS 53 HB2 0.05 -0.00 -0.05 -0.04 1.87 1.82 1j1qA1 LYS 53 HB3 0.04 -0.05 0.04 -0.04 1.79 1.78 1j1qA1 LYS 53 HG2 0.02 -0.03 -0.24 -0.04 1.46 1.16 1j1qA1 LYS 53 HG3 0.04 0.06 -0.09 -0.04 1.46 1.42 1j1qA1 LYS 53 HD2 0.02 -0.00 -0.11 -0.04 1.69 1.56 1j1qA1 LYS 53 HD3 0.03 0.02 -0.10 -0.04 1.68 1.59 1j1qA1 LYS 53 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.84 1j1qA1 LYS 53 HE3 0.01 -0.02 -0.12 -0.04 2.99 2.82 1j1qA1 LEU 54 H 0.06 0.74 0.47 -0.55 8.37 9.09 1j1qA1 LEU 54 HA 0.01 0.25 1.04 -0.75 4.35 4.90 1j1qA1 LEU 54 HB2 0.10 -0.02 0.19 -0.04 1.64 1.87 1j1qA1 LEU 54 HB3 0.09 -0.04 0.02 -0.04 1.64 1.68 1j1qA1 LEU 54 HG 0.13 0.05 -0.11 -0.04 1.64 1.67 1j1qA1 LEU 54 HD13 0.18 -0.01 -0.05 -0.04 0.93 1.01 1j1qA1 LEU 54 HD23 0.14 0.01 -0.07 -0.04 0.89 0.93 1j1qA1 GLN 55 H -0.08 0.45 0.43 -0.55 8.47 8.72 1j1qA1 GLN 55 HA -0.04 0.32 1.13 -0.75 4.36 5.01 1j1qA1 GLN 55 HB2 -0.05 0.02 -0.16 -0.04 2.15 1.92 1j1qA1 GLN 55 HB3 -0.10 -0.18 0.11 -0.04 2.02 1.81 1j1qA1 GLN 55 HG2 -0.06 0.13 -0.13 -0.04 2.40 2.30 1j1qA1 GLN 55 HG3 -0.04 0.12 -0.23 -0.04 2.39 2.21 1j1qA1 GLN 55 HE21 -0.04 0.00 -0.05 -0.04 6.97 6.85 1j1qA1 GLN 55 HE22 -0.06 -0.06 -0.06 -0.04 7.69 7.48 1j1qA1 GLY 56 H -0.05 0.73 0.23 -0.55 8.43 8.80 1j1qA1 GLY 56 HA2 -0.05 0.09 0.68 -0.51 4.01 4.22 1j1qA1 GLY 56 HA3 -0.05 0.09 0.40 -0.51 4.01 3.95 1j1qA1 ALA 57 H -0.04 0.20 0.16 -0.55 8.40 8.17 1j1qA1 ALA 57 HA -0.04 0.10 0.56 -0.75 4.34 4.21 1j1qA1 ALA 57 HB3 -0.03 0.05 0.13 -0.04 1.41 1.51 1j1qA1 SER 58 H -0.03 0.06 -0.13 -0.55 8.46 7.81 1j1qA1 SER 58 HA -0.02 0.15 0.50 -0.75 4.49 4.36 1j1qA1 SER 58 HB2 -0.02 0.09 0.12 -0.04 3.95 4.10 1j1qA1 SER 58 HB3 -0.02 0.02 0.10 -0.04 3.93 3.98 1j1qA1 LEU 59 H -0.03 0.22 -0.85 -0.55 8.37 7.16 1j1qA1 LEU 59 HA -0.03 0.08 0.20 -0.75 4.35 3.85 1j1qA1 LEU 59 HB2 -0.02 0.30 0.01 -0.04 1.64 1.89 1j1qA1 LEU 59 HB3 -0.02 -0.03 0.13 -0.04 1.64 1.68 1j1qA1 LEU 59 HG -0.02 -0.04 0.01 -0.04 1.64 1.55 1j1qA1 LEU 59 HD13 -0.03 0.04 -0.09 -0.04 0.93 0.82 1j1qA1 LEU 59 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.78 1j1qA1 LYS 60 H -0.03 -0.07 -0.50 -0.55 8.42 7.27 1j1qA1 LYS 60 HA -0.01 0.13 0.56 -0.75 4.32 4.25 1j1qA1 LYS 60 HB2 -0.04 -0.12 -0.04 -0.04 1.87 1.63 1j1qA1 LYS 60 HB3 -0.03 0.08 0.02 -0.04 1.79 1.82 1j1qA1 LYS 60 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.38 1j1qA1 LYS 60 HG3 -0.02 0.02 -0.12 -0.04 1.46 1.30 1j1qA1 LYS 60 HD2 0.00 0.10 -0.11 -0.04 1.69 1.64 1j1qA1 LYS 60 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.58 1j1qA1 LYS 60 HE2 -0.02 -0.12 0.02 -0.04 2.99 2.83 1j1qA1 LYS 60 HE3 -0.03 -0.12 0.01 -0.04 2.99 2.81 1j1qA1 THR 61 H -0.01 0.18 0.23 -0.55 8.28 8.14 1j1qA1 THR 61 HA -0.02 0.27 1.15 -0.75 4.39 5.02 1j1qA1 THR 61 HB 0.01 0.05 0.05 -0.04 4.32 4.38 1j1qA1 THR 61 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.01 1j1qA1 ILE 62 H 0.00 0.54 0.39 -0.55 8.25 8.64 1j1qA1 ILE 62 HA 0.04 0.30 0.74 -0.75 4.18 4.51 1j1qA1 ILE 62 HB -0.07 -0.08 0.12 -0.04 1.89 1.82 1j1qA1 ILE 62 HG12 -0.07 0.08 0.07 -0.04 1.49 1.53 1j1qA1 ILE 62 HG13 -0.16 0.06 -0.11 -0.04 1.21 0.96 1j1qA1 ILE 62 HG23 0.06 -0.00 -0.17 -0.04 0.93 0.78 1j1qA1 ILE 62 HD13 -0.79 -0.04 -0.05 -0.04 0.88 -0.04 1j1qA1 THR 63 H 0.11 0.60 0.31 -0.55 8.28 8.75 1j1qA1 THR 63 HA 0.09 0.24 1.23 -0.75 4.39 5.19 1j1qA1 THR 63 HB 0.08 -0.03 0.12 -0.04 4.32 4.45 1j1qA1 THR 63 HG23 0.07 0.01 -0.23 -0.04 1.22 1.03 1j1qA1 LEU 64 H 0.12 0.69 0.36 -0.55 8.37 9.00 1j1qA1 LEU 64 HA 0.16 0.17 0.98 -0.75 4.35 4.91 1j1qA1 LEU 64 HB2 0.12 0.13 0.24 -0.04 1.64 2.09 1j1qA1 LEU 64 HB3 0.11 -0.01 -0.04 -0.04 1.64 1.66 1j1qA1 LEU 64 HG 0.06 -0.02 -0.01 -0.04 1.64 1.64 1j1qA1 LEU 64 HD13 0.14 0.00 -0.12 -0.04 0.93 0.91 1j1qA1 LEU 64 HD23 0.07 -0.00 -0.05 -0.04 0.89 0.87 1j1qA1 MET 65 H 0.10 0.52 0.32 -0.55 8.47 8.87 1j1qA1 MET 65 HA 0.07 0.34 1.10 -0.75 4.52 5.28 1j1qA1 MET 65 HB2 0.00 0.04 -0.08 -0.04 2.15 2.07 1j1qA1 MET 65 HB3 0.01 -0.15 0.10 -0.04 2.03 1.95 1j1qA1 MET 65 HG2 -0.02 -0.08 -0.23 -0.04 2.63 2.27 1j1qA1 MET 65 HG3 0.02 0.16 -0.00 -0.04 2.56 2.69 1j1qA1 MET 65 HE3 -0.69 0.03 -0.20 -0.04 2.10 1.20 1j1qA1 LEU 66 H 0.11 0.76 0.28 -0.55 8.37 8.98 1j1qA1 LEU 66 HA 0.13 0.23 0.84 -0.75 4.35 4.80 1j1qA1 LEU 66 HB2 0.08 0.04 -0.02 -0.04 1.64 1.71 1j1qA1 LEU 66 HB3 0.07 0.05 -0.20 -0.04 1.64 1.52 1j1qA1 LEU 66 HG 0.07 0.11 -0.33 -0.04 1.64 1.45 1j1qA1 LEU 66 HD13 0.09 -0.00 -0.39 -0.04 0.93 0.59 1j1qA1 LEU 66 HD23 0.03 0.00 -0.17 -0.04 0.89 0.72 1j1qA1 ARG 67 H 0.16 0.53 0.20 -0.55 8.46 8.80 1j1qA1 ARG 67 HA 0.19 0.21 0.81 -0.75 4.34 4.80 1j1qA1 ARG 67 HB2 0.17 0.06 0.15 -0.04 1.90 2.25 1j1qA1 ARG 67 HB3 0.04 -0.23 0.14 -0.04 1.80 1.70 1j1qA1 ARG 67 HG2 -0.03 0.01 0.10 -0.04 1.67 1.71 1j1qA1 ARG 67 HG3 0.16 0.05 0.09 -0.04 1.67 1.93 1j1qA1 ARG 67 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 1j1qA1 ARG 67 HD3 0.09 0.01 0.02 -0.04 3.22 3.30 1j1qA1 ARG 68 H -0.06 0.80 0.22 -0.55 8.46 8.87 1j1qA1 ARG 68 HA 0.00 0.04 0.25 -0.75 4.34 3.88 1j1qA1 ARG 68 HB2 -0.03 -0.05 -0.37 -0.04 1.90 1.41 1j1qA1 ARG 68 HB3 -0.09 -0.03 -0.01 -0.04 1.80 1.64 1j1qA1 ARG 68 HG2 -0.03 0.04 -0.13 -0.04 1.67 1.51 1j1qA1 ARG 68 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.58 1j1qA1 ARG 68 HD2 -0.02 -0.05 -0.15 -0.04 3.22 2.96 1j1qA1 ARG 68 HD3 -0.05 0.14 0.01 -0.04 3.22 3.28 1j1qA1 ASN 69 H -0.06 0.03 -0.20 -0.55 8.53 7.76 1j1qA1 ASN 69 HA -0.02 0.28 0.37 -0.75 4.76 4.63 1j1qA1 ASN 69 HB2 -0.09 0.08 -0.17 -0.04 2.88 2.66 1j1qA1 ASN 69 HB3 -0.07 -0.10 0.02 -0.04 2.79 2.60 1j1qA1 ASN 69 HD21 -0.04 -0.03 -0.11 -0.04 7.03 6.81 1j1qA1 ASN 69 HD22 -0.06 -0.06 -0.15 -0.04 7.74 7.43 1j1qA1 ASN 70 H -0.05 0.06 -0.24 -0.55 8.53 7.75 1j1qA1 ASN 70 HA 0.22 0.28 0.74 -0.75 4.76 5.25 1j1qA1 ASN 70 HB2 -0.21 -0.01 0.13 -0.04 2.88 2.75 1j1qA1 ASN 70 HB3 -0.07 0.06 -0.17 -0.04 2.79 2.58 1j1qA1 ASN 70 HD21 -0.24 -0.03 -0.03 -0.04 7.03 6.69 1j1qA1 ASN 70 HD22 -0.28 0.04 -0.05 -0.04 7.74 7.41 1j1qA1 LEU 71 H -0.02 0.41 0.01 -0.55 8.37 8.22 1j1qA1 LEU 71 HA 0.00 0.08 0.24 -0.75 4.35 3.93 1j1qA1 LEU 71 HB2 -0.18 0.19 -0.06 -0.04 1.64 1.56 1j1qA1 LEU 71 HB3 -0.07 -0.11 0.17 -0.04 1.64 1.58 1j1qA1 LEU 71 HG -0.03 0.06 -0.30 -0.04 1.64 1.32 1j1qA1 LEU 71 HD13 -0.12 0.00 -0.13 -0.04 0.93 0.64 1j1qA1 LEU 71 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 1j1qA1 TYR 72 H -0.05 -0.03 -0.30 -0.55 8.29 7.36 1j1qA1 TYR 72 HA -0.02 0.12 0.61 -0.75 4.56 4.52 1j1qA1 TYR 72 HB2 0.05 -0.11 0.00 -0.04 3.06 2.97 1j1qA1 TYR 72 HB3 0.01 0.12 -0.09 -0.04 2.98 2.98 1j1qA1 TYR 72 HD2 -0.00 0.02 -0.04 -0.04 7.15 7.09 1j1qA1 TYR 72 HE2 0.04 0.00 -0.01 -0.04 6.85 6.85 1j1qA1 VAL 73 H 0.14 0.12 0.18 -0.55 8.24 8.13 1j1qA1 VAL 73 HA 0.16 0.26 0.74 -0.75 4.13 4.54 1j1qA1 VAL 73 HB 0.20 -0.05 0.15 -0.04 2.12 2.37 1j1qA1 VAL 73 HG13 0.20 0.00 -0.06 -0.04 0.97 1.07 1j1qA1 VAL 73 HG23 0.08 0.02 -0.02 -0.04 0.95 0.99 1j1qA1 MET 74 H 0.17 0.69 0.40 -0.55 8.47 9.18 1j1qA1 MET 74 HA 0.31 0.06 0.78 -0.75 4.52 4.92 1j1qA1 MET 74 HB2 0.07 0.07 0.03 -0.04 2.15 2.29 1j1qA1 MET 74 HB3 0.11 -0.07 0.03 -0.04 2.03 2.05 1j1qA1 MET 74 HG2 0.20 -0.04 -0.12 -0.04 2.63 2.63 1j1qA1 MET 74 HG3 0.19 0.08 -0.12 -0.04 2.56 2.68 1j1qA1 MET 74 HE3 0.18 -0.02 -0.05 -0.04 2.10 2.17 1j1qA1 GLY 75 H 0.11 0.28 0.30 -0.55 8.43 8.58 1j1qA1 GLY 75 HA2 -0.21 0.05 0.52 -0.51 4.01 3.86 1j1qA1 GLY 75 HA3 -0.07 0.09 0.48 -0.51 4.01 4.00 1j1qA1 TYR 76 H -0.16 0.55 0.40 -0.55 8.29 8.53 1j1qA1 TYR 76 HA 0.02 0.21 0.72 -0.75 4.56 4.76 1j1qA1 TYR 76 HB2 0.03 0.08 0.06 -0.04 3.06 3.20 1j1qA1 TYR 76 HB3 0.04 -0.06 -0.03 -0.04 2.98 2.88 1j1qA1 TYR 76 HD2 -0.17 0.01 -0.21 -0.04 7.15 6.74 1j1qA1 TYR 76 HE2 -0.45 -0.01 -0.15 -0.04 6.85 6.19 1j1qA1 SER 77 H 0.16 0.51 0.41 -0.55 8.46 9.00 1j1qA1 SER 77 HA 0.12 0.32 1.06 -0.75 4.49 5.24 1j1qA1 SER 77 HB2 0.09 0.10 0.02 -0.04 3.95 4.12 1j1qA1 SER 77 HB3 0.08 -0.08 -0.09 -0.04 3.93 3.79 1j1qA1 ASP 78 H 0.15 0.53 0.33 -0.55 8.40 8.86 1j1qA1 ASP 78 HA 0.08 0.17 0.70 -0.75 4.63 4.82 1j1qA1 ASP 78 HB2 0.05 0.05 0.22 -0.04 2.71 2.99 1j1qA1 ASP 78 HB3 0.07 -0.02 -0.03 -0.04 2.70 2.69 1j1qA1 PRO 79 HA 0.07 0.21 0.79 -0.51 4.44 5.00 1j1qA1 PRO 79 HB2 0.03 -0.03 0.14 -0.04 2.28 2.39 1j1qA1 PRO 79 HB3 0.03 0.04 0.08 -0.04 2.02 2.12 1j1qA1 PRO 79 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 1j1qA1 PRO 79 HG3 0.04 0.07 -0.00 -0.04 2.03 2.10 1j1qA1 PRO 79 HD2 0.04 0.09 0.32 -0.04 3.68 4.09 1j1qA1 PRO 79 HD3 0.05 0.14 0.15 -0.04 3.65 3.95 1j1qA1 TYR 80 H 0.11 0.81 0.32 -0.55 8.29 8.98 1j1qA1 TYR 80 HA 0.02 0.09 0.76 -0.75 4.56 4.67 1j1qA1 TYR 80 HB2 0.05 -0.01 -0.19 -0.04 3.06 2.87 1j1qA1 TYR 80 HB3 0.01 0.02 0.00 -0.04 2.98 2.97 1j1qA1 TYR 80 HD2 0.01 -0.02 -0.24 -0.04 7.15 6.86 1j1qA1 TYR 80 HE2 0.00 -0.02 -0.20 -0.04 6.85 6.59 1j1qA1 ASP 81 H -0.35 0.20 0.09 -0.55 8.40 7.79 1j1qA1 ASP 81 HA -0.29 0.02 0.30 -0.75 4.63 3.91 1j1qA1 ASP 81 HB2 -1.48 -0.02 -0.21 -0.04 2.71 0.96 1j1qA1 ASP 81 HB3 -0.50 0.15 -0.08 -0.04 2.70 2.24 1j1qA1 ASN 82 H -0.10 0.02 -0.18 -0.55 8.53 7.72 1j1qA1 ASN 82 HA -0.04 -0.03 0.21 -0.75 4.76 4.15 1j1qA1 ASN 82 HB2 -0.06 0.18 0.09 -0.04 2.88 3.05 1j1qA1 ASN 82 HB3 -0.03 -0.00 0.28 -0.04 2.79 3.00 1j1qA1 ASN 82 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.95 1j1qA1 ASN 82 HD22 -0.02 0.04 0.03 -0.04 7.74 7.74 1j1qA1 LYS 83 H -0.03 0.24 -0.26 -0.55 8.42 7.82 1j1qA1 LYS 83 HA 0.01 0.20 0.66 -0.75 4.32 4.43 1j1qA1 LYS 83 HB2 0.05 0.11 -0.20 -0.04 1.87 1.79 1j1qA1 LYS 83 HB3 0.04 -0.06 -0.32 -0.04 1.79 1.41 1j1qA1 LYS 83 HG2 -0.00 0.07 -0.27 -0.04 1.46 1.22 1j1qA1 LYS 83 HG3 -0.04 0.16 -0.46 -0.04 1.46 1.08 1j1qA1 LYS 83 HD2 0.03 -0.03 -0.23 -0.04 1.69 1.42 1j1qA1 LYS 83 HD3 0.02 -0.02 -0.19 -0.04 1.68 1.45 1j1qA1 LYS 83 HE2 0.00 -0.06 -0.06 -0.04 2.99 2.84 1j1qA1 LYS 83 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.87 1j1qA1 CYS 84 H 0.05 0.67 0.17 -0.55 8.50 8.84 1j1qA1 CYS 84 HA 0.07 0.07 0.72 -0.75 4.58 4.68 1j1qA1 CYS 84 HB2 0.05 0.01 0.07 -0.04 2.97 3.06 1j1qA1 CYS 84 HB3 0.08 0.03 0.20 -0.04 2.97 3.24 1j1qA1 ARG 85 H 0.09 0.55 0.31 -0.55 8.46 8.86 1j1qA1 ARG 85 HA -0.09 0.29 0.92 -0.75 4.34 4.71 1j1qA1 ARG 85 HB2 0.09 -0.01 -0.02 -0.04 1.90 1.92 1j1qA1 ARG 85 HB3 0.07 -0.04 0.16 -0.04 1.80 1.95 1j1qA1 ARG 85 HG2 -0.68 -0.06 -0.25 -0.04 1.67 0.65 1j1qA1 ARG 85 HG3 -0.37 0.10 -0.18 -0.04 1.67 1.17 1j1qA1 ARG 85 HD2 -0.36 0.01 -0.12 -0.04 3.22 2.71 1j1qA1 ARG 85 HD3 -0.36 -0.01 -0.13 -0.04 3.22 2.68 1j1qA1 TYR 86 H -0.52 0.42 0.30 -0.55 8.29 7.95 1j1qA1 TYR 86 HA -0.07 0.26 1.12 -0.75 4.56 5.12 1j1qA1 TYR 86 HB2 -0.14 -0.05 -0.08 -0.04 3.06 2.75 1j1qA1 TYR 86 HB3 -0.09 0.06 -0.11 -0.04 2.98 2.80 1j1qA1 TYR 86 HD2 -0.12 0.04 -0.13 -0.04 7.15 6.89 1j1qA1 TYR 86 HE2 0.00 -0.01 -0.13 -0.04 6.85 6.68 1j1qA1 HIS 87 H -0.06 0.68 0.32 -0.55 8.41 8.80 1j1qA1 HIS 87 HA -0.24 0.26 0.85 -0.75 4.63 4.74 1j1qA1 HIS 87 HB2 -1.20 -0.14 0.20 -0.04 3.26 2.08 1j1qA1 HIS 87 HB3 -0.46 -0.01 -0.02 -0.04 3.20 2.67 1j1qA1 HIS 87 HD2 -0.45 0.18 -0.07 -0.04 6.97 6.59 1j1qA1 HIS 87 HE1 0.19 0.03 -0.12 -0.04 7.75 7.82 1j1qA1 ILE 88 H -0.05 0.19 0.17 -0.55 8.25 8.00 1j1qA1 ILE 88 HA -0.14 0.19 1.09 -0.75 4.18 4.57 1j1qA1 ILE 88 HB 0.10 -0.01 0.08 -0.04 1.89 2.03 1j1qA1 ILE 88 HG12 -0.11 0.04 -0.28 -0.04 1.49 1.10 1j1qA1 ILE 88 HG13 0.04 -0.08 -0.44 -0.04 1.21 0.68 1j1qA1 ILE 88 HG23 0.02 0.06 0.05 -0.04 0.93 1.02 1j1qA1 ILE 88 HD13 -0.59 0.00 -0.09 -0.04 0.88 0.16 1j1qA1 PHE 89 H -0.02 0.40 0.32 -0.55 8.34 8.50 1j1qA1 PHE 89 HA -0.06 0.19 0.69 -0.75 4.62 4.68 1j1qA1 PHE 89 HB2 0.03 0.05 0.23 -0.04 3.15 3.42 1j1qA1 PHE 89 HB3 0.00 -0.19 0.18 -0.04 3.06 3.02 1j1qA1 PHE 89 HD2 -0.05 0.19 -0.02 -0.04 7.28 7.36 1j1qA1 PHE 89 HE2 0.04 0.06 -0.27 -0.04 7.38 7.17 1j1qA1 PHE 89 HZ 0.05 0.00 -0.12 -0.04 7.32 7.21 1j1qA1 ASN 90 H 0.16 0.43 0.22 -0.55 8.53 8.79 1j1qA1 ASN 90 HA 0.09 0.16 0.28 -0.75 4.76 4.53 1j1qA1 ASN 90 HB2 0.05 0.00 0.11 -0.04 2.88 3.00 1j1qA1 ASN 90 HB3 0.06 0.15 0.19 -0.04 2.79 3.15 1j1qA1 ASN 90 HD21 0.09 -0.05 -0.13 -0.04 7.03 6.90 1j1qA1 ASN 90 HD22 0.07 0.07 -0.18 -0.04 7.74 7.66 1j1qA1 ASP 91 H 0.13 -0.01 -0.50 -0.55 8.40 7.47 1j1qA1 ASP 91 HA 0.06 0.25 0.84 -0.75 4.63 5.03 1j1qA1 ASP 91 HB2 0.04 0.02 0.13 -0.04 2.71 2.86 1j1qA1 ASP 91 HB3 0.04 -0.01 -0.04 -0.04 2.70 2.65 1j1qA1 ILE 92 H 0.16 0.47 -0.08 -0.55 8.25 8.26 1j1qA1 ILE 92 HA 0.13 0.05 0.59 -0.75 4.18 4.19 1j1qA1 ILE 92 HB 0.21 0.12 0.16 -0.04 1.89 2.34 1j1qA1 ILE 92 HG12 0.24 -0.11 0.11 -0.04 1.49 1.69 1j1qA1 ILE 92 HG13 0.20 0.18 0.17 -0.04 1.21 1.71 1j1qA1 ILE 92 HG23 0.13 -0.03 -0.20 -0.04 0.93 0.80 1j1qA1 ILE 92 HD13 0.16 0.00 -0.01 -0.04 0.88 0.99 1j1qA1 LYS 93 H 0.10 0.23 0.20 -0.55 8.42 8.40 1j1qA1 LYS 93 HA 0.08 0.19 0.72 -0.75 4.32 4.55 1j1qA1 LYS 93 HB2 0.04 0.02 -0.06 -0.04 1.87 1.83 1j1qA1 LYS 93 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.76 1j1qA1 LYS 93 HG2 0.04 -0.01 -0.78 -0.04 1.46 0.67 1j1qA1 LYS 93 HG3 0.00 0.00 -0.14 -0.04 1.46 1.29 1j1qA1 LYS 93 HD2 -0.14 -0.13 0.06 -0.04 1.69 1.45 1j1qA1 LYS 93 HD3 -0.06 0.31 0.10 -0.04 1.68 2.00 1j1qA1 LYS 93 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1j1qA1 LYS 93 HE3 -0.11 -0.05 -0.00 -0.04 2.99 2.79 1j1qA1 GLY 94 H -0.00 0.22 0.13 -0.55 8.43 8.23 1j1qA1 GLY 94 HA2 0.03 0.12 0.34 -0.51 4.01 3.98 1j1qA1 GLY 94 HA3 0.04 0.07 0.45 -0.51 4.01 4.06 1j1qA1 THR 95 H 0.05 0.20 0.22 -0.55 8.28 8.21 1j1qA1 THR 95 HA 0.06 0.11 0.39 -0.75 4.39 4.19 1j1qA1 THR 95 HB 0.07 0.07 -0.12 -0.04 4.32 4.29 1j1qA1 THR 95 HG23 0.04 0.02 0.04 -0.04 1.22 1.28 1j1qA1 GLU 96 H 0.09 0.22 -0.08 -0.55 8.60 8.29 1j1qA1 GLU 96 HA 0.11 0.15 0.45 -0.75 4.29 4.24 1j1qA1 GLU 96 HB2 0.11 -0.01 0.02 -0.04 2.09 2.18 1j1qA1 GLU 96 HB3 0.11 0.03 -0.05 -0.04 1.99 2.04 1j1qA1 GLU 96 HG2 0.15 0.04 0.03 -0.04 2.34 2.52 1j1qA1 GLU 96 HG3 0.10 -0.01 0.10 -0.04 2.34 2.49 1j1qA1 TYR 97 H 0.18 0.15 -0.57 -0.55 8.29 7.49 1j1qA1 TYR 97 HA -0.00 0.08 0.13 -0.75 4.56 4.01 1j1qA1 TYR 97 HB2 0.02 0.01 -0.30 -0.04 3.06 2.75 1j1qA1 TYR 97 HB3 0.00 0.12 -0.09 -0.04 2.98 2.98 1j1qA1 TYR 97 HD2 0.00 0.12 -0.17 -0.04 7.15 7.06 1j1qA1 TYR 97 HE2 0.03 0.03 -0.06 -0.04 6.85 6.81 1j1qA1 SER 98 H 0.11 0.33 -0.37 -0.55 8.46 7.99 1j1qA1 SER 98 HA -0.13 0.05 0.48 -0.75 4.49 4.14 1j1qA1 SER 98 HB2 0.08 0.10 0.05 -0.04 3.95 4.15 1j1qA1 SER 98 HB3 0.02 0.03 0.01 -0.04 3.93 3.95 1j1qA1 ASP 99 H -0.03 0.33 -0.30 -0.55 8.40 7.84 1j1qA1 ASP 99 HA -0.08 0.08 0.58 -0.75 4.63 4.46 1j1qA1 ASP 99 HB2 -0.08 0.04 0.16 -0.04 2.71 2.78 1j1qA1 ASP 99 HB3 -0.22 -0.03 -0.04 -0.04 2.70 2.37 1j1qA1 VAL 100 H -0.21 0.46 -0.36 -0.55 8.24 7.58 1j1qA1 VAL 100 HA -0.30 0.04 0.29 -0.75 4.13 3.41 1j1qA1 VAL 100 HB -0.29 0.14 0.10 -0.04 2.12 2.04 1j1qA1 VAL 100 HG13 -0.15 -0.01 -0.23 -0.04 0.97 0.54 1j1qA1 VAL 100 HG23 -0.17 0.04 -0.09 -0.04 0.95 0.68 1j1qA1 GLU 101 H -0.43 0.64 0.02 -0.55 8.60 8.28 1j1qA1 GLU 101 HA -0.64 -0.01 0.23 -0.75 4.29 3.12 1j1qA1 GLU 101 HB2 -0.78 0.04 0.07 -0.04 2.09 1.38 1j1qA1 GLU 101 HB3 -0.36 -0.04 0.12 -0.04 1.99 1.66 1j1qA1 GLU 101 HG2 -0.71 0.12 -0.35 -0.04 2.34 1.37 1j1qA1 GLU 101 HG3 -1.81 -0.05 -0.05 -0.04 2.34 0.39 1j1qA1 ASN 102 H -0.22 0.40 -0.31 -0.55 8.53 7.86 1j1qA1 ASN 102 HA -0.15 0.23 0.28 -0.75 4.76 4.36 1j1qA1 ASN 102 HB2 -0.10 0.18 0.05 -0.04 2.88 2.97 1j1qA1 ASN 102 HB3 -0.07 -0.08 -0.03 -0.04 2.79 2.57 1j1qA1 ASN 102 HD21 -0.05 -0.08 -0.01 -0.04 7.03 6.86 1j1qA1 ASN 102 HD22 -0.07 0.26 0.06 -0.04 7.74 7.94 1j1qA1 THR 103 H -0.17 0.36 -0.43 -0.55 8.28 7.49 1j1qA1 THR 103 HA -0.06 0.07 0.56 -0.75 4.39 4.21 1j1qA1 THR 103 HB -0.16 -0.02 0.04 -0.04 4.32 4.14 1j1qA1 THR 103 HG23 -0.03 -0.03 -0.12 -0.04 1.22 1.00 1j1qA1 LEU 104 H -0.13 0.55 -0.11 -0.55 8.37 8.14 1j1qA1 LEU 104 HA -0.02 0.02 0.43 -0.75 4.35 4.03 1j1qA1 LEU 104 HB2 -0.08 0.09 -0.00 -0.04 1.64 1.60 1j1qA1 LEU 104 HB3 0.01 -0.05 -0.13 -0.04 1.64 1.43 1j1qA1 LEU 104 HG -0.06 -0.01 -0.13 -0.04 1.64 1.41 1j1qA1 LEU 104 HD13 -0.03 -0.02 -0.33 -0.04 0.93 0.51 1j1qA1 LEU 104 HD23 0.04 -0.02 -0.23 -0.04 0.89 0.64 1j1qA1 CYS 105 H -0.12 0.43 -0.32 -0.55 8.50 7.94 1j1qA1 CYS 105 HA -0.00 0.17 0.77 -0.75 4.58 4.76 1j1qA1 CYS 105 HB2 -0.08 0.03 0.06 -0.04 2.97 2.94 1j1qA1 CYS 105 HB3 0.06 0.06 -0.05 -0.04 2.97 2.99 1j1qA1 PRO 106 HA -0.04 0.03 0.50 -0.51 4.44 4.42 1j1qA1 PRO 106 HB2 -0.01 -0.07 0.07 -0.04 2.28 2.23 1j1qA1 PRO 106 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.04 1j1qA1 PRO 106 HG2 -0.01 -0.02 0.01 -0.04 2.03 1.97 1j1qA1 PRO 106 HG3 -0.02 0.19 -0.02 -0.04 2.03 2.13 1j1qA1 PRO 106 HD2 -0.00 0.02 0.12 -0.04 3.68 3.78 1j1qA1 PRO 106 HD3 -0.02 0.41 -0.31 -0.04 3.65 3.69 1j1qA1 SER 107 H -0.03 0.13 0.20 -0.55 8.46 8.21 1j1qA1 SER 107 HA -0.02 0.17 0.49 -0.75 4.49 4.38 1j1qA1 SER 107 HB2 -0.02 -0.04 0.11 -0.04 3.95 3.95 1j1qA1 SER 107 HB3 -0.01 0.00 -0.18 -0.04 3.93 3.70 1j1qA1 SER 108 H -0.01 0.02 -0.40 -0.55 8.46 7.53 1j1qA1 SER 108 HA 0.00 0.11 0.58 -0.75 4.49 4.43 1j1qA1 SER 108 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 1j1qA1 SER 108 HB3 -0.00 -0.06 0.02 -0.04 3.93 3.85 1j1qA1 ASN 109 H 0.00 0.47 -0.38 -0.55 8.53 8.07 1j1qA1 ASN 109 HA 0.01 0.11 0.76 -0.75 4.76 4.89 1j1qA1 ASN 109 HB2 0.01 0.08 -0.01 -0.04 2.88 2.92 1j1qA1 ASN 109 HB3 0.01 0.06 0.03 -0.04 2.79 2.85 1j1qA1 ASN 109 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.90 1j1qA1 ASN 109 HD22 0.01 0.03 -0.03 -0.04 7.74 7.70 1j1qA1 PRO 110 HA 0.02 0.04 0.49 -0.51 4.44 4.48 1j1qA1 PRO 110 HB2 0.01 0.06 0.13 -0.04 2.28 2.44 1j1qA1 PRO 110 HB3 0.01 0.00 0.13 -0.04 2.02 2.12 1j1qA1 PRO 110 HG2 0.00 0.08 0.14 -0.04 2.03 2.21 1j1qA1 PRO 110 HG3 0.01 0.01 0.08 -0.04 2.03 2.08 1j1qA1 PRO 110 HD2 0.01 0.09 0.21 -0.04 3.68 3.94 1j1qA1 PRO 110 HD3 0.01 0.10 0.24 -0.04 3.65 3.95 1j1qA1 ARG 111 H 0.05 0.24 0.27 -0.55 8.46 8.47 1j1qA1 ARG 111 HA 0.08 0.13 0.74 -0.75 4.34 4.54 1j1qA1 ARG 111 HB2 0.30 -0.03 0.09 -0.04 1.90 2.22 1j1qA1 ARG 111 HB3 0.10 0.13 -0.17 -0.04 1.80 1.82 1j1qA1 ARG 111 HG2 0.07 0.01 -0.02 -0.04 1.67 1.69 1j1qA1 ARG 111 HG3 0.19 -0.12 -0.14 -0.04 1.67 1.55 1j1qA1 ARG 111 HD2 -0.03 -0.04 -0.11 -0.04 3.22 3.00 1j1qA1 ARG 111 HD3 0.00 0.25 -0.24 -0.04 3.22 3.19 1j1qA1 VAL 112 H 0.01 0.57 0.28 -0.55 8.24 8.55 1j1qA1 VAL 112 HA -0.06 0.02 0.61 -0.75 4.13 3.94 1j1qA1 VAL 112 HB 0.00 0.07 -0.20 -0.04 2.12 1.95 1j1qA1 VAL 112 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 1j1qA1 VAL 112 HG23 -0.07 0.04 0.02 -0.04 0.95 0.89 1j1qA1 ALA 113 H -0.27 0.11 0.17 -0.55 8.40 7.87 1j1qA1 ALA 113 HA -1.35 0.15 0.77 -0.75 4.34 3.15 1j1qA1 ALA 113 HB3 -0.24 -0.02 0.09 -0.04 1.41 1.20 1j1qA1 LYS 114 H -0.58 0.69 0.15 -0.55 8.42 8.12 1j1qA1 LYS 114 HA -0.24 0.14 0.56 -0.75 4.32 4.03 1j1qA1 LYS 114 HB2 -0.44 0.02 -0.08 -0.04 1.87 1.32 1j1qA1 LYS 114 HB3 -0.79 -0.05 0.08 -0.04 1.79 0.99 1j1qA1 LYS 114 HG2 -0.14 0.06 -0.08 -0.04 1.46 1.25 1j1qA1 LYS 114 HG3 -0.21 0.01 0.11 -0.04 1.46 1.33 1j1qA1 LYS 114 HD2 -0.21 0.04 -0.02 -0.04 1.69 1.46 1j1qA1 LYS 114 HD3 0.10 -0.04 -0.05 -0.04 1.68 1.65 1j1qA1 LYS 114 HE2 -0.24 -0.02 0.03 -0.04 2.99 2.72 1j1qA1 LYS 114 HE3 -0.44 0.09 0.04 -0.04 2.99 2.63 1j1qA1 PRO 115 HA -0.07 -0.08 0.51 -0.51 4.44 4.30 1j1qA1 PRO 115 HB2 -0.02 0.02 -0.12 -0.04 2.28 2.12 1j1qA1 PRO 115 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1j1qA1 PRO 115 HG2 -0.05 0.00 0.02 -0.04 2.03 1.97 1j1qA1 PRO 115 HG3 -0.03 0.03 0.02 -0.04 2.03 2.01 1j1qA1 PRO 115 HD2 -0.12 0.16 0.04 -0.04 3.68 3.72 1j1qA1 PRO 115 HD3 -0.11 0.08 -0.04 -0.04 3.65 3.54 1j1qA1 ILE 116 H -0.09 0.50 0.20 -0.55 8.25 8.31 1j1qA1 ILE 116 HA -0.14 0.12 0.73 -0.75 4.18 4.14 1j1qA1 ILE 116 HB -0.29 -0.03 -0.03 -0.04 1.89 1.50 1j1qA1 ILE 116 HG12 -0.08 0.08 -0.12 -0.04 1.49 1.34 1j1qA1 ILE 116 HG13 -0.20 -0.07 -0.30 -0.04 1.21 0.60 1j1qA1 ILE 116 HG23 -0.71 -0.02 -0.14 -0.04 0.93 0.02 1j1qA1 ILE 116 HD13 -0.64 -0.01 -0.22 -0.04 0.88 -0.03 1j1qA1 ASN 117 H -0.05 0.20 -0.04 -0.55 8.53 8.09 1j1qA1 ASN 117 HA 0.02 0.15 0.47 -0.75 4.76 4.65 1j1qA1 ASN 117 HB2 0.13 -0.01 0.13 -0.04 2.88 3.10 1j1qA1 ASN 117 HB3 0.09 -0.00 0.20 -0.04 2.79 3.04 1j1qA1 ASN 117 HD21 -0.01 0.04 -0.04 -0.04 7.03 6.98 1j1qA1 ASN 117 HD22 0.03 -0.02 0.00 -0.04 7.74 7.71 1j1qA1 TYR 118 H -0.11 0.54 -0.35 -0.55 8.29 7.82 1j1qA1 TYR 118 HA 0.08 0.08 0.48 -0.75 4.56 4.44 1j1qA1 TYR 118 HB2 0.08 -0.04 0.09 -0.04 3.06 3.14 1j1qA1 TYR 118 HB3 0.08 0.18 -0.03 -0.04 2.98 3.16 1j1qA1 TYR 118 HD2 0.13 0.20 -0.31 -0.04 7.15 7.12 1j1qA1 TYR 118 HE2 0.19 0.00 -0.10 -0.04 6.85 6.90 1j1qA1 ASN 119 H 0.17 0.14 0.12 -0.55 8.53 8.41 1j1qA1 ASN 119 HA -0.00 0.17 1.05 -0.75 4.76 5.22 1j1qA1 ASN 119 HB2 -0.13 -0.06 0.18 -0.04 2.88 2.83 1j1qA1 ASN 119 HB3 0.01 0.06 0.04 -0.04 2.79 2.86 1j1qA1 ASN 119 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 1j1qA1 ASN 119 HD22 0.01 0.07 0.01 -0.04 7.74 7.78 1j1qA1 GLY 120 H -0.57 0.15 0.12 -0.55 8.43 7.58 1j1qA1 GLY 120 HA2 -0.52 0.19 0.35 -0.51 4.01 3.52 1j1qA1 GLY 120 HA3 -1.11 0.10 0.31 -0.51 4.01 2.80 1j1qA1 LEU 121 H -0.17 0.02 -0.29 -0.55 8.37 7.38 1j1qA1 LEU 121 HA -0.27 0.18 0.61 -0.75 4.35 4.11 1j1qA1 LEU 121 HB2 -0.06 -0.11 0.07 -0.04 1.64 1.50 1j1qA1 LEU 121 HB3 -0.06 0.05 0.06 -0.04 1.64 1.66 1j1qA1 LEU 121 HG -0.13 -0.10 0.01 -0.04 1.64 1.38 1j1qA1 LEU 121 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 1j1qA1 LEU 121 HD23 -0.19 0.04 -0.03 -0.04 0.89 0.67 1j1qA1 TYR 122 H -0.13 0.19 0.17 -0.55 8.29 7.97 1j1qA1 TYR 122 HA -0.03 0.07 0.36 -0.75 4.56 4.20 1j1qA1 TYR 122 HB2 -0.02 0.03 0.16 -0.04 3.06 3.19 1j1qA1 TYR 122 HB3 -0.01 -0.01 -0.00 -0.04 2.98 2.91 1j1qA1 TYR 122 HD2 -0.01 -0.01 0.03 -0.04 7.15 7.12 1j1qA1 TYR 122 HE2 0.01 0.05 -0.01 -0.04 6.85 6.85 1j1qA1 PRO 123 HA 0.03 0.09 0.48 -0.51 4.44 4.53 1j1qA1 PRO 123 HB2 0.02 -0.00 0.02 -0.04 2.28 2.28 1j1qA1 PRO 123 HB3 0.02 0.09 0.07 -0.04 2.02 2.16 1j1qA1 PRO 123 HG2 0.04 0.07 0.04 -0.04 2.03 2.14 1j1qA1 PRO 123 HG3 0.05 0.08 0.05 -0.04 2.03 2.17 1j1qA1 PRO 123 HD2 0.03 0.01 -0.10 -0.04 3.68 3.58 1j1qA1 PRO 123 HD3 0.13 0.10 0.12 -0.04 3.65 3.95 1j1qA1 THR 124 H 0.01 0.15 -0.29 -0.55 8.28 7.60 1j1qA1 THR 124 HA -0.01 0.05 0.38 -0.75 4.39 4.06 1j1qA1 THR 124 HB 0.03 0.20 0.05 -0.04 4.32 4.56 1j1qA1 THR 124 HG23 0.07 -0.04 -0.04 -0.04 1.22 1.16 1j1qA1 LEU 125 H 0.03 0.49 -0.09 -0.55 8.37 8.26 1j1qA1 LEU 125 HA -0.05 0.01 0.38 -0.75 4.35 3.94 1j1qA1 LEU 125 HB2 0.11 0.04 0.01 -0.04 1.64 1.76 1j1qA1 LEU 125 HB3 0.08 0.05 -0.01 -0.04 1.64 1.71 1j1qA1 LEU 125 HG 0.03 0.11 -0.23 -0.04 1.64 1.51 1j1qA1 LEU 125 HD13 0.03 -0.01 -0.18 -0.04 0.93 0.73 1j1qA1 LEU 125 HD23 0.29 -0.02 -0.08 -0.04 0.89 1.04 1j1qA1 GLU 126 H 0.03 0.53 -0.23 -0.55 8.60 8.39 1j1qA1 GLU 126 HA -0.00 -0.01 0.26 -0.75 4.29 3.79 1j1qA1 GLU 126 HB2 0.01 0.11 0.04 -0.04 2.09 2.20 1j1qA1 GLU 126 HB3 -0.01 0.06 -0.27 -0.04 1.99 1.73 1j1qA1 GLU 126 HG2 -0.01 -0.10 -0.16 -0.04 2.34 2.02 1j1qA1 GLU 126 HG3 0.05 0.17 -0.00 -0.04 2.34 2.51 1j1qA1 LYS 127 H -0.02 0.47 -0.11 -0.55 8.42 8.21 1j1qA1 LYS 127 HA -0.02 0.06 0.45 -0.75 4.32 4.06 1j1qA1 LYS 127 HB2 -0.02 0.08 0.17 -0.04 1.87 2.07 1j1qA1 LYS 127 HB3 -0.04 0.07 0.16 -0.04 1.79 1.94 1j1qA1 LYS 127 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.35 1j1qA1 LYS 127 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 1j1qA1 LYS 127 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1j1qA1 LYS 127 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1j1qA1 LYS 127 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.89 1j1qA1 LYS 127 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1j1qA1 LYS 128 H -0.11 0.50 -0.13 -0.55 8.42 8.12 1j1qA1 LYS 128 HA -0.10 0.01 0.30 -0.75 4.32 3.77 1j1qA1 LYS 128 HB2 -0.27 0.08 0.06 -0.04 1.87 1.70 1j1qA1 LYS 128 HB3 -0.27 -0.06 -0.07 -0.04 1.79 1.34 1j1qA1 LYS 128 HG2 -0.32 0.13 0.03 -0.04 1.46 1.26 1j1qA1 LYS 128 HG3 -1.23 -0.06 -0.07 -0.04 1.46 0.06 1j1qA1 LYS 128 HD2 -0.28 -0.07 -0.04 -0.04 1.69 1.27 1j1qA1 LYS 128 HD3 -0.15 0.01 -0.04 -0.04 1.68 1.47 1j1qA1 LYS 128 HE2 -0.08 -0.00 -0.02 -0.04 2.99 2.84 1j1qA1 LYS 128 HE3 -0.23 -0.03 -0.05 -0.04 2.99 2.64 1j1qA1 ALA 129 H -0.04 0.43 -0.36 -0.55 8.40 7.88 1j1qA1 ALA 129 HA -0.00 0.04 0.56 -0.75 4.34 4.18 1j1qA1 ALA 129 HB3 -0.00 -0.02 -0.04 -0.04 1.41 1.31 1j1qA1 GLY 130 H -0.03 0.34 -0.47 -0.55 8.43 7.74 1j1qA1 GLY 130 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 1j1qA1 GLY 130 HA3 -0.01 0.00 0.43 -0.51 4.01 3.92 1j1qA1 VAL 131 H -0.02 0.58 -0.00 -0.55 8.24 8.25 1j1qA1 VAL 131 HA -0.01 0.20 0.96 -0.75 4.13 4.53 1j1qA1 VAL 131 HB -0.02 -0.10 -0.01 -0.04 2.12 1.95 1j1qA1 VAL 131 HG13 -0.02 0.04 -0.33 -0.04 0.97 0.63 1j1qA1 VAL 131 HG23 -0.02 -0.01 -0.29 -0.04 0.95 0.59 1j1qA1 THR 132 H -0.01 0.15 0.12 -0.55 8.28 7.99 1j1qA1 THR 132 HA -0.01 0.16 0.62 -0.75 4.39 4.41 1j1qA1 THR 132 HB -0.01 -0.03 0.05 -0.04 4.32 4.28 1j1qA1 THR 132 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 1j1qA1 SER 133 H -0.02 0.16 0.01 -0.55 8.46 8.07 1j1qA1 SER 133 HA -0.03 0.20 0.61 -0.75 4.49 4.52 1j1qA1 SER 133 HB2 -0.03 0.14 -0.13 -0.04 3.95 3.89 1j1qA1 SER 133 HB3 -0.03 -0.01 -0.06 -0.04 3.93 3.79 1j1qA1 ARG 134 H -0.08 0.20 0.08 -0.55 8.46 8.11 1j1qA1 ARG 134 HA -0.05 0.14 0.27 -0.75 4.34 3.94 1j1qA1 ARG 134 HB2 -0.10 0.09 0.08 -0.04 1.90 1.93 1j1qA1 ARG 134 HB3 -0.10 0.01 0.05 -0.04 1.80 1.73 1j1qA1 ARG 134 HG2 -0.17 -0.08 0.06 -0.04 1.67 1.43 1j1qA1 ARG 134 HG3 -0.16 0.06 -0.19 -0.04 1.67 1.34 1j1qA1 ARG 134 HD2 -0.35 0.06 -0.02 -0.04 3.22 2.87 1j1qA1 ARG 134 HD3 -0.44 -0.02 0.00 -0.04 3.22 2.72 1j1qA1 ASN 135 H -0.06 0.03 -0.29 -0.55 8.53 7.66 1j1qA1 ASN 135 HA -0.06 0.18 0.64 -0.75 4.76 4.76 1j1qA1 ASN 135 HB2 -0.03 0.15 0.08 -0.04 2.88 3.04 1j1qA1 ASN 135 HB3 -0.04 -0.05 0.05 -0.04 2.79 2.71 1j1qA1 ASN 135 HD21 -0.01 -0.01 -0.10 -0.04 7.03 6.86 1j1qA1 ASN 135 HD22 -0.01 0.04 -0.07 -0.04 7.74 7.65 1j1qA1 GLU 136 H -0.04 0.36 -0.39 -0.55 8.60 7.99 1j1qA1 GLU 136 HA -0.03 0.12 0.68 -0.75 4.29 4.30 1j1qA1 GLU 136 HB2 -0.03 0.12 0.06 -0.04 2.09 2.20 1j1qA1 GLU 136 HB3 -0.02 0.01 0.11 -0.04 1.99 2.05 1j1qA1 GLU 136 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 1j1qA1 GLU 136 HG3 -0.02 -0.08 -0.07 -0.04 2.34 2.13 1j1qA1 VAL 137 H -0.06 0.57 -0.35 -0.55 8.24 7.84 1j1qA1 VAL 137 HA -0.05 0.10 0.81 -0.75 4.13 4.24 1j1qA1 VAL 137 HB -0.06 0.06 0.15 -0.04 2.12 2.23 1j1qA1 VAL 137 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.83 1j1qA1 VAL 137 HG23 -0.03 -0.03 -0.12 -0.04 0.95 0.73 1j1qA1 GLN 138 H -0.07 0.09 0.03 -0.55 8.47 7.97 1j1qA1 GLN 138 HA -0.19 0.21 0.65 -0.75 4.36 4.27 1j1qA1 GLN 138 HB2 -0.08 -0.06 0.02 -0.04 2.15 1.98 1j1qA1 GLN 138 HB3 -0.14 -0.01 0.02 -0.04 2.02 1.84 1j1qA1 GLN 138 HG2 -0.08 0.06 -0.28 -0.04 2.40 2.06 1j1qA1 GLN 138 HG3 -0.05 0.02 -0.09 -0.04 2.39 2.23 1j1qA1 GLN 138 HE21 0.01 0.04 -0.20 -0.04 6.97 6.77 1j1qA1 GLN 138 HE22 -0.03 -0.04 -0.35 -0.04 7.69 7.23 1j1qA1 LEU 139 H -0.53 0.73 0.43 -0.55 8.37 8.45 1j1qA1 LEU 139 HA -0.22 0.10 0.78 -0.75 4.35 4.26 1j1qA1 LEU 139 HB2 -0.96 0.10 0.11 -0.04 1.64 0.85 1j1qA1 LEU 139 HB3 -0.54 -0.03 -0.02 -0.04 1.64 1.01 1j1qA1 LEU 139 HG -0.13 -0.02 -0.00 -0.04 1.64 1.44 1j1qA1 LEU 139 HD13 -0.14 0.05 -0.16 -0.04 0.93 0.64 1j1qA1 LEU 139 HD23 -0.17 -0.00 -0.06 -0.04 0.89 0.61 1j1qA1 GLY 140 H -0.12 0.22 0.17 -0.55 8.43 8.15 1j1qA1 GLY 140 HA2 0.04 0.18 0.32 -0.51 4.01 4.04 1j1qA1 GLY 140 HA3 -0.04 0.16 0.76 -0.51 4.01 4.38 1j1qA1 ILE 141 H -0.18 0.39 0.17 -0.55 8.25 8.08 1j1qA1 ILE 141 HA -0.08 0.06 0.47 -0.75 4.18 3.87 1j1qA1 ILE 141 HB -0.39 0.14 0.20 -0.04 1.89 1.80 1j1qA1 ILE 141 HG12 -0.48 -0.04 0.10 -0.04 1.49 1.03 1j1qA1 ILE 141 HG13 -1.54 0.07 0.06 -0.04 1.21 -0.24 1j1qA1 ILE 141 HG23 -0.15 -0.01 -0.01 -0.04 0.93 0.72 1j1qA1 ILE 141 HD13 -0.08 -0.01 -0.01 -0.04 0.88 0.75 1j1qA1 GLN 142 H -0.09 0.17 -0.08 -0.55 8.47 7.92 1j1qA1 GLN 142 HA -0.05 0.14 0.45 -0.75 4.36 4.15 1j1qA1 GLN 142 HB2 -0.05 0.07 0.06 -0.04 2.15 2.20 1j1qA1 GLN 142 HB3 -0.04 -0.01 -0.01 -0.04 2.02 1.92 1j1qA1 GLN 142 HG2 -0.03 -0.06 0.03 -0.04 2.40 2.30 1j1qA1 GLN 142 HG3 -0.03 0.06 0.03 -0.04 2.39 2.41 1j1qA1 GLN 142 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 1j1qA1 GLN 142 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1j1qA1 ILE 143 H -0.05 0.08 -0.34 -0.55 8.25 7.40 1j1qA1 ILE 143 HA -0.02 0.05 0.30 -0.75 4.18 3.75 1j1qA1 ILE 143 HB -0.06 0.05 -0.11 -0.04 1.89 1.73 1j1qA1 ILE 143 HG12 -0.03 0.01 -0.09 -0.04 1.49 1.34 1j1qA1 ILE 143 HG13 -0.04 -0.11 -0.12 -0.04 1.21 0.90 1j1qA1 ILE 143 HG23 -0.03 0.06 -0.18 -0.04 0.93 0.74 1j1qA1 ILE 143 HD13 -0.07 0.05 -0.28 -0.04 0.88 0.54 1j1qA1 LEU 144 H -0.02 0.56 -0.15 -0.55 8.37 8.22 1j1qA1 LEU 144 HA 0.08 0.03 0.38 -0.75 4.35 4.07 1j1qA1 LEU 144 HB2 0.03 0.03 0.08 -0.04 1.64 1.74 1j1qA1 LEU 144 HB3 0.04 0.10 0.15 -0.04 1.64 1.89 1j1qA1 LEU 144 HG 0.12 -0.03 -0.21 -0.04 1.64 1.48 1j1qA1 LEU 144 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.96 1j1qA1 LEU 144 HD23 0.19 0.00 -0.07 -0.04 0.89 0.97 1j1qA1 SER 145 H -0.01 0.51 -0.22 -0.55 8.46 8.20 1j1qA1 SER 145 HA -0.02 -0.04 0.35 -0.75 4.49 4.03 1j1qA1 SER 145 HB2 -0.04 0.16 0.04 -0.04 3.95 4.07 1j1qA1 SER 145 HB3 -0.03 0.19 0.25 -0.04 3.93 4.30 1j1qA1 SER 146 H -0.02 0.67 -0.03 -0.55 8.46 8.53 1j1qA1 SER 146 HA -0.03 -0.03 0.40 -0.75 4.49 4.08 1j1qA1 SER 146 HB2 -0.02 0.08 0.10 -0.04 3.95 4.07 1j1qA1 SER 146 HB3 -0.02 -0.02 -0.00 -0.04 3.93 3.85 1j1qA1 ASP 147 H 0.01 0.55 -0.22 -0.55 8.40 8.19 1j1qA1 ASP 147 HA -0.04 0.03 0.46 -0.75 4.63 4.33 1j1qA1 ASP 147 HB2 0.14 0.13 0.16 -0.04 2.71 3.09 1j1qA1 ASP 147 HB3 0.15 -0.06 -0.01 -0.04 2.70 2.74 1j1qA1 ILE 148 H -0.05 0.53 -0.10 -0.55 8.25 8.07 1j1qA1 ILE 148 HA -0.43 0.01 0.41 -0.75 4.18 3.42 1j1qA1 ILE 148 HB -0.07 0.13 0.14 -0.04 1.89 2.04 1j1qA1 ILE 148 HG12 -0.08 -0.04 -0.05 -0.04 1.49 1.28 1j1qA1 ILE 148 HG13 0.04 0.18 0.04 -0.04 1.21 1.42 1j1qA1 ILE 148 HG23 -0.10 -0.01 -0.24 -0.04 0.93 0.53 1j1qA1 ILE 148 HD13 0.03 -0.03 -0.33 -0.04 0.88 0.51 1j1qA1 GLY 149 H -0.08 0.32 -0.24 -0.55 8.43 7.89 1j1qA1 GLY 149 HA2 -0.07 0.02 0.30 -0.51 4.01 3.76 1j1qA1 GLY 149 HA3 -0.05 -0.02 0.30 -0.51 4.01 3.73 1j1qA1 LYS 150 H -0.10 0.31 -0.36 -0.55 8.42 7.71 1j1qA1 LYS 150 HA -0.03 0.06 0.51 -0.75 4.32 4.10 1j1qA1 LYS 150 HB2 -0.08 0.15 0.13 -0.04 1.87 2.02 1j1qA1 LYS 150 HB3 -0.04 -0.11 0.05 -0.04 1.79 1.65 1j1qA1 LYS 150 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.39 1j1qA1 LYS 150 HG3 -0.03 0.04 0.01 -0.04 1.46 1.44 1j1qA1 LYS 150 HD2 -0.02 0.04 -0.10 -0.04 1.69 1.57 1j1qA1 LYS 150 HD3 -0.01 -0.08 -0.01 -0.04 1.68 1.54 1j1qA1 LYS 150 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 1j1qA1 LYS 150 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1j1qA1 ILE 151 H -0.22 0.28 -0.35 -0.55 8.25 7.40 1j1qA1 ILE 151 HA -0.37 0.12 0.77 -0.75 4.18 3.95 1j1qA1 ILE 151 HB -0.58 0.03 0.06 -0.04 1.89 1.36 1j1qA1 ILE 151 HG12 -0.64 -0.02 -0.23 -0.04 1.49 0.55 1j1qA1 ILE 151 HG13 -0.36 0.05 -0.34 -0.04 1.21 0.51 1j1qA1 ILE 151 HG23 -0.84 -0.02 -0.18 -0.04 0.93 -0.14 1j1qA1 ILE 151 HD13 -0.51 -0.01 -0.14 -0.04 0.88 0.18 1j1qA1 SER 152 H -0.21 0.50 0.16 -0.55 8.46 8.37 1j1qA1 SER 152 HA -0.04 -0.03 0.35 -0.75 4.49 4.02 1j1qA1 SER 152 HB2 -0.14 -0.01 0.06 -0.04 3.95 3.82 1j1qA1 SER 152 HB3 -0.07 -0.06 0.09 -0.04 3.93 3.85 1j1qA1 GLY 153 H 0.11 0.13 0.19 -0.55 8.43 8.32 1j1qA1 GLY 153 HA2 0.26 0.02 0.46 -0.51 4.01 4.24 1j1qA1 GLY 153 HA3 0.10 0.03 0.38 -0.51 4.01 4.01 1j1qA1 GLN 154 H 0.10 0.51 -0.38 -0.55 8.47 8.16 1j1qA1 GLN 154 HA 0.14 -0.01 0.51 -0.75 4.36 4.25 1j1qA1 GLN 154 HB2 0.18 0.10 -0.10 -0.04 2.15 2.29 1j1qA1 GLN 154 HB3 0.14 -0.02 -0.09 -0.04 2.02 2.01 1j1qA1 GLN 154 HG2 0.04 0.13 -0.43 -0.04 2.40 2.11 1j1qA1 GLN 154 HG3 0.04 0.15 -0.32 -0.04 2.39 2.22 1j1qA1 GLN 154 HE21 0.05 -0.07 0.02 -0.04 6.97 6.93 1j1qA1 GLN 154 HE22 0.08 -0.01 0.05 -0.04 7.69 7.77 1j1qA1 GLY 155 H 0.15 0.11 0.19 -0.55 8.43 8.33 1j1qA1 GLY 155 HA2 -0.10 0.10 0.36 -0.51 4.01 3.85 1j1qA1 GLY 155 HA3 0.11 -0.02 0.32 -0.51 4.01 3.91 1j1qA1 SER 156 H 0.05 0.09 -0.04 -0.55 8.46 8.01 1j1qA1 SER 156 HA -0.21 0.24 0.89 -0.75 4.49 4.65 1j1qA1 SER 156 HB2 -0.09 0.00 0.01 -0.04 3.95 3.84 1j1qA1 SER 156 HB3 -0.05 -0.01 -0.13 -0.04 3.93 3.70 1j1qA1 PHE 157 H -0.47 0.38 0.17 -0.55 8.34 7.87 1j1qA1 PHE 157 HA 0.00 0.07 0.63 -0.75 4.62 4.58 1j1qA1 PHE 157 HB2 0.01 -0.07 0.05 -0.04 3.15 3.10 1j1qA1 PHE 157 HB3 -0.01 0.24 -0.08 -0.04 3.06 3.17 1j1qA1 PHE 157 HD2 0.02 0.13 -0.30 -0.04 7.28 7.08 1j1qA1 PHE 157 HE2 0.09 0.01 -0.10 -0.04 7.38 7.34 1j1qA1 PHE 157 HZ 0.22 0.02 -0.09 -0.04 7.32 7.44 1j1qA1 THR 158 H 0.17 0.12 0.14 -0.55 8.28 8.16 1j1qA1 THR 158 HA 0.03 0.17 0.63 -0.75 4.39 4.47 1j1qA1 THR 158 HB 0.05 0.11 0.12 -0.04 4.32 4.55 1j1qA1 THR 158 HG23 0.08 -0.09 0.08 -0.04 1.22 1.25 1j1qA1 GLU 159 H 0.08 0.20 0.20 -0.55 8.60 8.53 1j1qA1 GLU 159 HA 0.27 0.13 0.60 -0.75 4.29 4.54 1j1qA1 GLU 159 HB2 0.06 0.04 0.10 -0.04 2.09 2.25 1j1qA1 GLU 159 HB3 0.10 0.00 0.05 -0.04 1.99 2.11 1j1qA1 GLU 159 HG2 0.25 0.03 0.06 -0.04 2.34 2.64 1j1qA1 GLU 159 HG3 0.09 0.00 0.12 -0.04 2.34 2.51 1j1qA1 LYS 160 H 0.06 0.05 -0.06 -0.55 8.42 7.92 1j1qA1 LYS 160 HA 0.02 0.33 0.45 -0.75 4.32 4.37 1j1qA1 LYS 160 HB2 0.02 0.05 0.13 -0.04 1.87 2.03 1j1qA1 LYS 160 HB3 0.04 -0.11 0.09 -0.04 1.79 1.77 1j1qA1 LYS 160 HG2 0.02 -0.06 -0.14 -0.04 1.46 1.24 1j1qA1 LYS 160 HG3 0.01 0.09 0.12 -0.04 1.46 1.64 1j1qA1 LYS 160 HD2 0.01 -0.09 -0.01 -0.04 1.69 1.57 1j1qA1 LYS 160 HD3 0.01 0.09 -0.01 -0.04 1.68 1.72 1j1qA1 LYS 160 HE2 -0.00 0.17 -0.14 -0.04 2.99 2.98 1j1qA1 LYS 160 HE3 0.01 -0.11 -0.00 -0.04 2.99 2.85 1j1qA1 ILE 161 H 0.11 0.06 -0.22 -0.55 8.25 7.66 1j1qA1 ILE 161 HA 0.06 0.13 0.37 -0.75 4.18 3.98 1j1qA1 ILE 161 HB 0.03 0.04 -0.00 -0.04 1.89 1.92 1j1qA1 ILE 161 HG12 0.14 -0.18 0.08 -0.04 1.49 1.49 1j1qA1 ILE 161 HG13 0.18 0.11 -0.01 -0.04 1.21 1.46 1j1qA1 ILE 161 HG23 0.05 0.00 0.01 -0.04 0.93 0.94 1j1qA1 ILE 161 HD13 -0.01 0.03 -0.20 -0.04 0.88 0.65 1j1qA1 GLU 162 H 0.21 0.41 -0.23 -0.55 8.60 8.44 1j1qA1 GLU 162 HA 0.07 0.07 0.57 -0.75 4.29 4.25 1j1qA1 GLU 162 HB2 0.35 0.10 0.04 -0.04 2.09 2.54 1j1qA1 GLU 162 HB3 0.36 0.03 0.12 -0.04 1.99 2.45 1j1qA1 GLU 162 HG2 0.30 -0.06 -0.23 -0.04 2.34 2.30 1j1qA1 GLU 162 HG3 0.15 0.01 -0.04 -0.04 2.34 2.42 1j1qA1 ALA 163 H 0.16 0.65 -0.16 -0.55 8.40 8.50 1j1qA1 ALA 163 HA 0.20 -0.03 0.33 -0.75 4.34 4.10 1j1qA1 ALA 163 HB3 -0.02 0.05 -0.02 -0.04 1.41 1.39 1j1qA1 LYS 164 H 0.07 0.52 -0.19 -0.55 8.42 8.26 1j1qA1 LYS 164 HA 0.02 0.03 0.58 -0.75 4.32 4.20 1j1qA1 LYS 164 HB2 0.04 0.06 0.11 -0.04 1.87 2.05 1j1qA1 LYS 164 HB3 0.02 -0.04 -0.08 -0.04 1.79 1.65 1j1qA1 LYS 164 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 1j1qA1 LYS 164 HG3 0.02 0.15 0.10 -0.04 1.46 1.69 1j1qA1 LYS 164 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 1j1qA1 LYS 164 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 1j1qA1 LYS 164 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 1j1qA1 LYS 164 HE3 0.01 0.09 0.02 -0.04 2.99 3.07 1j1qA1 PHE 165 H 0.14 0.60 -0.17 -0.55 8.34 8.36 1j1qA1 PHE 165 HA -0.06 -0.00 0.47 -0.75 4.62 4.27 1j1qA1 PHE 165 HB2 -0.13 0.02 0.05 -0.04 3.15 3.05 1j1qA1 PHE 165 HB3 -0.15 0.15 0.16 -0.04 3.06 3.18 1j1qA1 PHE 165 HD2 -0.28 0.02 -0.09 -0.04 7.28 6.89 1j1qA1 PHE 165 HE2 -0.47 -0.00 -0.10 -0.04 7.38 6.77 1j1qA1 PHE 165 HZ -0.20 0.01 -0.10 -0.04 7.32 6.99 1j1qA1 LEU 166 H 0.01 0.61 -0.17 -0.55 8.37 8.28 1j1qA1 LEU 166 HA -0.45 -0.01 0.36 -0.75 4.35 3.49 1j1qA1 LEU 166 HB2 0.11 0.08 0.07 -0.04 1.64 1.87 1j1qA1 LEU 166 HB3 0.08 -0.07 -0.03 -0.04 1.64 1.58 1j1qA1 LEU 166 HG 0.09 0.19 -0.02 -0.04 1.64 1.86 1j1qA1 LEU 166 HD13 0.37 -0.02 -0.16 -0.04 0.93 1.08 1j1qA1 LEU 166 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 1j1qA1 LEU 167 H 0.00 0.63 -0.14 -0.55 8.37 8.32 1j1qA1 LEU 167 HA 0.09 -0.05 0.45 -0.75 4.35 4.09 1j1qA1 LEU 167 HB2 0.00 0.15 0.15 -0.04 1.64 1.90 1j1qA1 LEU 167 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.57 1j1qA1 LEU 167 HG 0.07 0.12 -0.01 -0.04 1.64 1.78 1j1qA1 LEU 167 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.71 1j1qA1 LEU 167 HD23 0.16 -0.04 -0.02 -0.04 0.89 0.96 1j1qA1 VAL 168 H -0.09 0.49 -0.32 -0.55 8.24 7.77 1j1qA1 VAL 168 HA -0.07 0.02 0.40 -0.75 4.13 3.73 1j1qA1 VAL 168 HB -0.08 0.10 0.14 -0.04 2.12 2.24 1j1qA1 VAL 168 HG13 -0.04 -0.06 -0.09 -0.04 0.97 0.74 1j1qA1 VAL 168 HG23 -0.05 0.06 0.01 -0.04 0.95 0.92 1j1qA1 ALA 169 H -0.37 0.79 0.03 -0.55 8.40 8.30 1j1qA1 ALA 169 HA -0.10 -0.00 0.31 -0.75 4.34 3.80 1j1qA1 ALA 169 HB3 -0.55 0.01 0.05 -0.04 1.41 0.88 1j1qA1 ILE 170 H -0.09 0.68 -0.14 -0.55 8.25 8.15 1j1qA1 ILE 170 HA -0.01 -0.02 0.32 -0.75 4.18 3.72 1j1qA1 ILE 170 HB 0.05 0.09 0.13 -0.04 1.89 2.12 1j1qA1 ILE 170 HG12 -0.01 -0.08 0.08 -0.04 1.49 1.44 1j1qA1 ILE 170 HG13 -0.04 0.07 0.09 -0.04 1.21 1.28 1j1qA1 ILE 170 HG23 -0.04 -0.02 -0.03 -0.04 0.93 0.80 1j1qA1 ILE 170 HD13 -0.06 -0.01 -0.05 -0.04 0.88 0.72 1j1qA1 GLN 171 H 0.03 0.47 -0.23 -0.55 8.47 8.19 1j1qA1 GLN 171 HA 0.08 -0.05 0.48 -0.75 4.36 4.12 1j1qA1 GLN 171 HB2 0.01 0.17 0.14 -0.04 2.15 2.42 1j1qA1 GLN 171 HB3 0.03 -0.06 0.01 -0.04 2.02 1.96 1j1qA1 GLN 171 HG2 0.11 -0.08 -0.00 -0.04 2.40 2.39 1j1qA1 GLN 171 HG3 0.13 0.09 0.09 -0.04 2.39 2.66 1j1qA1 GLN 171 HE21 -0.12 -0.01 -0.08 -0.04 6.97 6.73 1j1qA1 GLN 171 HE22 -0.08 -0.05 -0.06 -0.04 7.69 7.46 1j1qA1 MET 172 H 0.03 0.59 -0.11 -0.55 8.47 8.43 1j1qA1 MET 172 HA 0.14 0.07 0.52 -0.75 4.52 4.50 1j1qA1 MET 172 HB2 0.06 0.14 0.05 -0.04 2.15 2.37 1j1qA1 MET 172 HB3 0.14 -0.05 0.03 -0.04 2.03 2.11 1j1qA1 MET 172 HG2 0.06 -0.02 -0.05 -0.04 2.63 2.58 1j1qA1 MET 172 HG3 0.00 0.05 0.00 -0.04 2.56 2.58 1j1qA1 MET 172 HE3 -0.05 -0.02 -0.14 -0.04 2.10 1.85 1j1qA1 VAL 173 H 0.05 0.23 -0.37 -0.55 8.24 7.60 1j1qA1 VAL 173 HA 0.03 0.18 0.83 -0.75 4.13 4.41 1j1qA1 VAL 173 HB 0.06 0.06 0.14 -0.04 2.12 2.34 1j1qA1 VAL 173 HG13 0.06 0.00 -0.16 -0.04 0.97 0.83 1j1qA1 VAL 173 HG23 0.26 -0.02 -0.14 -0.04 0.95 1.01 1j1qA1 SER 174 H 0.01 0.24 0.19 -0.55 8.46 8.35 1j1qA1 SER 174 HA -0.08 0.10 0.39 -0.75 4.49 4.15 1j1qA1 SER 174 HB2 -0.01 0.02 0.25 -0.04 3.95 4.16 1j1qA1 SER 174 HB3 -0.07 0.06 0.08 -0.04 3.93 3.96 1j1qA1 GLU 175 H 0.02 0.44 0.17 -0.55 8.60 8.68 1j1qA1 GLU 175 HA -0.02 0.07 0.45 -0.75 4.29 4.03 1j1qA1 GLU 175 HB2 0.09 0.16 0.17 -0.04 2.09 2.47 1j1qA1 GLU 175 HB3 0.13 -0.06 0.04 -0.04 1.99 2.06 1j1qA1 GLU 175 HG2 0.10 0.08 -0.00 -0.04 2.34 2.48 1j1qA1 GLU 175 HG3 0.16 -0.05 0.00 -0.04 2.34 2.41 1j1qA1 ALA 176 H 0.04 0.24 -0.41 -0.55 8.40 7.73 1j1qA1 ALA 176 HA 0.11 -0.06 0.48 -0.75 4.34 4.11 1j1qA1 ALA 176 HB3 0.08 0.03 -0.15 -0.04 1.41 1.34 1j1qA1 ALA 177 H -0.09 0.40 -0.34 -0.55 8.40 7.82 1j1qA1 ALA 177 HA -0.14 0.04 0.43 -0.75 4.34 3.92 1j1qA1 ALA 177 HB3 -0.17 0.03 0.01 -0.04 1.41 1.23 1j1qA1 ARG 178 H -0.18 0.37 -0.17 -0.55 8.46 7.92 1j1qA1 ARG 178 HA -0.25 0.08 0.41 -0.75 4.34 3.81 1j1qA1 ARG 178 HB2 -0.43 0.04 0.17 -0.04 1.90 1.64 1j1qA1 ARG 178 HB3 -1.22 -0.05 0.04 -0.04 1.80 0.52 1j1qA1 ARG 178 HG2 -1.12 0.00 -0.06 -0.04 1.67 0.44 1j1qA1 ARG 178 HG3 -0.52 0.09 -0.01 -0.04 1.67 1.18 1j1qA1 ARG 178 HD2 -0.54 -0.04 -0.07 -0.04 3.22 2.53 1j1qA1 ARG 178 HD3 -1.68 -0.08 -0.00 -0.04 3.22 1.41 1j1qA1 PHE 179 H 0.06 0.46 -0.27 -0.55 8.34 8.04 1j1qA1 PHE 179 HA 0.08 0.07 1.22 -0.75 4.62 5.24 1j1qA1 PHE 179 HB2 0.06 0.07 0.22 -0.04 3.15 3.45 1j1qA1 PHE 179 HB3 0.14 -0.15 0.13 -0.04 3.06 3.14 1j1qA1 PHE 179 HD2 0.03 0.12 -0.01 -0.04 7.28 7.39 1j1qA1 PHE 179 HE2 0.07 -0.02 -0.08 -0.04 7.38 7.31 1j1qA1 PHE 179 HZ 0.34 -0.00 -0.05 -0.04 7.32 7.57 1j1qA1 LYS 180 H 0.15 0.21 -0.10 -0.55 8.42 8.13 1j1qA1 LYS 180 HA 0.08 0.10 0.44 -0.75 4.32 4.18 1j1qA1 LYS 180 HB2 0.13 0.14 -0.12 -0.04 1.87 1.98 1j1qA1 LYS 180 HB3 0.08 -0.07 0.01 -0.04 1.79 1.77 1j1qA1 LYS 180 HG2 0.03 -0.05 -0.03 -0.04 1.46 1.38 1j1qA1 LYS 180 HG3 0.05 0.01 -0.27 -0.04 1.46 1.22 1j1qA1 LYS 180 HD2 0.07 0.16 -0.12 -0.04 1.69 1.76 1j1qA1 LYS 180 HD3 0.05 -0.10 -0.02 -0.04 1.68 1.57 1j1qA1 LYS 180 HE2 0.01 -0.09 -0.01 -0.04 2.99 2.86 1j1qA1 LYS 180 HE3 0.02 0.12 0.02 -0.04 2.99 3.11 1j1qA1 TYR 181 H 0.34 0.42 -0.13 -0.55 8.29 8.36 1j1qA1 TYR 181 HA 0.06 0.07 0.39 -0.75 4.56 4.32 1j1qA1 TYR 181 HB2 0.10 0.04 0.11 -0.04 3.06 3.27 1j1qA1 TYR 181 HB3 0.09 0.03 0.07 -0.04 2.98 3.13 1j1qA1 TYR 181 HD2 -0.00 0.05 -0.15 -0.04 7.15 7.01 1j1qA1 TYR 181 HE2 -0.04 -0.07 -0.07 -0.04 6.85 6.62 1j1qA1 ILE 182 H 0.24 0.32 -0.17 -0.55 8.25 8.09 1j1qA1 ILE 182 HA 0.02 -0.04 0.40 -0.75 4.18 3.80 1j1qA1 ILE 182 HB 0.17 0.24 0.05 -0.04 1.89 2.31 1j1qA1 ILE 182 HG12 0.12 -0.11 -0.01 -0.04 1.49 1.44 1j1qA1 ILE 182 HG13 0.18 -0.08 -0.01 -0.04 1.21 1.25 1j1qA1 ILE 182 HG23 0.11 -0.01 -0.13 -0.04 0.93 0.86 1j1qA1 ILE 182 HD13 0.02 0.06 -0.01 -0.04 0.88 0.90 1j1qA1 GLU 183 H 0.11 0.58 -0.02 -0.55 8.60 8.72 1j1qA1 GLU 183 HA 0.25 -0.01 0.41 -0.75 4.29 4.18 1j1qA1 GLU 183 HB2 0.04 0.21 0.09 -0.04 2.09 2.39 1j1qA1 GLU 183 HB3 0.06 0.12 0.19 -0.04 1.99 2.32 1j1qA1 GLU 183 HG2 0.13 -0.10 -0.24 -0.04 2.34 2.10 1j1qA1 GLU 183 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.26 1j1qA1 ASN 184 H -0.00 0.67 -0.18 -0.55 8.53 8.47 1j1qA1 ASN 184 HA -0.00 -0.05 0.38 -0.75 4.76 4.34 1j1qA1 ASN 184 HB2 -0.13 0.11 0.15 -0.04 2.88 2.97 1j1qA1 ASN 184 HB3 -0.09 -0.10 0.05 -0.04 2.79 2.61 1j1qA1 ASN 184 HD21 0.04 0.00 -0.04 -0.04 7.03 6.99 1j1qA1 ASN 184 HD22 0.04 -0.05 -0.11 -0.04 7.74 7.58 1j1qA1 GLN 185 H -0.20 0.47 -0.21 -0.55 8.47 7.99 1j1qA1 GLN 185 HA -0.29 -0.01 0.46 -0.75 4.36 3.77 1j1qA1 GLN 185 HB2 -0.08 0.21 0.15 -0.04 2.15 2.39 1j1qA1 GLN 185 HB3 -0.22 -0.06 -0.04 -0.04 2.02 1.66 1j1qA1 GLN 185 HG2 -0.67 0.21 0.05 -0.04 2.40 1.95 1j1qA1 GLN 185 HG3 -0.13 -0.13 0.01 -0.04 2.39 2.10 1j1qA1 GLN 185 HE21 -0.10 0.00 0.02 -0.04 6.97 6.85 1j1qA1 GLN 185 HE22 -0.06 -0.00 0.02 -0.04 7.69 7.61 1j1qA1 VAL 186 H -0.00 0.50 -0.17 -0.55 8.24 8.01 1j1qA1 VAL 186 HA -0.06 0.02 0.41 -0.75 4.13 3.74 1j1qA1 VAL 186 HB 0.03 0.19 0.14 -0.04 2.12 2.44 1j1qA1 VAL 186 HG13 -0.47 -0.03 -0.11 -0.04 0.97 0.31 1j1qA1 VAL 186 HG23 0.16 0.02 -0.03 -0.04 0.95 1.05 1j1qA1 LYS 187 H 0.03 0.47 -0.09 -0.55 8.42 8.28 1j1qA1 LYS 187 HA 0.21 -0.02 0.46 -0.75 4.32 4.21 1j1qA1 LYS 187 HB2 0.02 0.11 0.15 -0.04 1.87 2.12 1j1qA1 LYS 187 HB3 -0.00 -0.07 0.07 -0.04 1.79 1.74 1j1qA1 LYS 187 HG2 0.19 -0.10 0.02 -0.04 1.46 1.53 1j1qA1 LYS 187 HG3 0.23 0.23 0.04 -0.04 1.46 1.92 1j1qA1 LYS 187 HD2 0.05 -0.08 -0.01 -0.04 1.69 1.61 1j1qA1 LYS 187 HD3 0.18 -0.01 -0.04 -0.04 1.68 1.78 1j1qA1 LYS 187 HE2 0.08 0.05 -0.23 -0.04 2.99 2.84 1j1qA1 LYS 187 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.93 1j1qA1 THR 188 H -0.09 0.55 -0.14 -0.55 8.28 8.05 1j1qA1 THR 188 HA -0.06 0.00 0.46 -0.75 4.39 4.03 1j1qA1 THR 188 HB -0.21 0.11 0.13 -0.04 4.32 4.31 1j1qA1 THR 188 HG23 -0.12 -0.03 -0.06 -0.04 1.22 0.97 1j1qA1 ASN 189 H -0.24 0.36 -0.45 -0.55 8.53 7.66 1j1qA1 ASN 189 HA -0.10 0.13 0.83 -0.75 4.76 4.86 1j1qA1 ASN 189 HB2 -0.86 0.11 0.08 -0.04 2.88 2.17 1j1qA1 ASN 189 HB3 -0.18 -0.03 0.06 -0.04 2.79 2.60 1j1qA1 ASN 189 HD21 -0.43 -0.12 -0.04 -0.04 7.03 6.40 1j1qA1 ASN 189 HD22 -0.87 0.63 0.10 -0.04 7.74 7.56 1j1qA1 PHE 190 H 0.13 0.34 -0.39 -0.55 8.34 7.87 1j1qA1 PHE 190 HA -0.04 0.07 0.24 -0.75 4.62 4.14 1j1qA1 PHE 190 HB2 -0.04 0.28 0.23 -0.04 3.15 3.58 1j1qA1 PHE 190 HB3 -0.02 -0.05 0.11 -0.04 3.06 3.05 1j1qA1 PHE 190 HD2 -0.05 0.09 -0.13 -0.04 7.28 7.15 1j1qA1 PHE 190 HE2 -0.01 0.08 -0.22 -0.04 7.38 7.18 1j1qA1 PHE 190 HZ 0.17 -0.03 -0.27 -0.04 7.32 7.15 1j1qA1 ASN 191 H 0.08 0.11 -0.31 -0.55 8.53 7.87 1j1qA1 ASN 191 HA 0.01 0.15 0.64 -0.75 4.76 4.80 1j1qA1 ASN 191 HB2 0.06 0.02 0.05 -0.04 2.88 2.97 1j1qA1 ASN 191 HB3 0.04 0.00 0.18 -0.04 2.79 2.97 1j1qA1 ASN 191 HD21 0.13 -0.00 -0.02 -0.04 7.03 7.10 1j1qA1 ASN 191 HD22 0.06 0.01 0.05 -0.04 7.74 7.82 1j1qA1 ARG 192 H 0.01 0.60 -0.22 -0.55 8.46 8.30 1j1qA1 ARG 192 HA 0.02 0.04 0.73 -0.75 4.34 4.37 1j1qA1 ARG 192 HB2 0.04 0.06 0.14 -0.04 1.90 2.11 1j1qA1 ARG 192 HB3 0.02 0.01 -0.14 -0.04 1.80 1.65 1j1qA1 ARG 192 HG2 0.01 -0.16 -0.11 -0.04 1.67 1.36 1j1qA1 ARG 192 HG3 0.05 0.10 -0.14 -0.04 1.67 1.65 1j1qA1 ARG 192 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.11 1j1qA1 ARG 192 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.15 1j1qA1 ASP 193 H 0.03 0.08 0.19 -0.55 8.40 8.16 1j1qA1 ASP 193 HA 0.02 0.17 0.81 -0.75 4.63 4.87 1j1qA1 ASP 193 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 1j1qA1 ASP 193 HB3 -0.04 0.03 0.03 -0.04 2.70 2.68 1j1qA1 PHE 194 H -0.25 0.56 0.36 -0.55 8.34 8.46 1j1qA1 PHE 194 HA -0.02 0.06 0.58 -0.75 4.62 4.48 1j1qA1 PHE 194 HB2 -0.03 -0.01 0.06 -0.04 3.15 3.13 1j1qA1 PHE 194 HB3 -0.03 0.12 -0.38 -0.04 3.06 2.73 1j1qA1 PHE 194 HD2 -0.04 0.16 -0.27 -0.04 7.28 7.08 1j1qA1 PHE 194 HE2 -0.06 -0.07 -0.19 -0.04 7.38 7.02 1j1qA1 PHE 194 HZ -0.05 -0.03 -0.24 -0.04 7.32 6.96 1j1qA1 SER 195 H 0.09 0.13 0.12 -0.55 8.46 8.25 1j1qA1 SER 195 HA -0.13 0.23 0.82 -0.75 4.49 4.65 1j1qA1 SER 195 HB2 0.03 -0.10 0.07 -0.04 3.95 3.90 1j1qA1 SER 195 HB3 -0.02 0.22 0.05 -0.04 3.93 4.14 1j1qA1 PRO 196 HA 0.15 -0.02 0.51 -0.51 4.44 4.57 1j1qA1 PRO 196 HB2 -0.01 -0.03 -0.01 -0.04 2.28 2.18 1j1qA1 PRO 196 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 1j1qA1 PRO 196 HG2 -0.06 -0.11 0.10 -0.04 2.03 1.92 1j1qA1 PRO 196 HG3 -0.09 0.09 0.01 -0.04 2.03 1.99 1j1qA1 PRO 196 HD2 -0.11 0.24 0.31 -0.04 3.68 4.08 1j1qA1 PRO 196 HD3 -0.22 0.14 0.18 -0.04 3.65 3.71 1j1qA1 ASN 197 H 0.12 0.05 0.19 -0.55 8.53 8.34 1j1qA1 ASN 197 HA 0.04 0.22 0.55 -0.75 4.76 4.82 1j1qA1 ASN 197 HB2 0.05 0.18 0.31 -0.04 2.88 3.38 1j1qA1 ASN 197 HB3 0.07 0.11 0.18 -0.04 2.79 3.10 1j1qA1 ASN 197 HD21 0.26 0.01 0.04 -0.04 7.03 7.29 1j1qA1 ASN 197 HD22 0.08 0.11 0.08 -0.04 7.74 7.96 1j1qA1 ASP 198 H 0.02 0.36 0.18 -0.55 8.40 8.41 1j1qA1 ASP 198 HA -0.00 0.07 0.26 -0.75 4.63 4.20 1j1qA1 ASP 198 HB2 0.01 0.05 0.02 -0.04 2.71 2.74 1j1qA1 ASP 198 HB3 0.00 0.01 0.02 -0.04 2.70 2.70 1j1qA1 LYS 199 H 0.02 0.08 -0.25 -0.55 8.42 7.72 1j1qA1 LYS 199 HA -0.03 0.15 0.35 -0.75 4.32 4.03 1j1qA1 LYS 199 HB2 -0.12 -0.07 -0.47 -0.04 1.87 1.17 1j1qA1 LYS 199 HB3 -0.06 -0.06 -0.05 -0.04 1.79 1.59 1j1qA1 LYS 199 HG2 -0.58 -0.01 -0.24 -0.04 1.46 0.59 1j1qA1 LYS 199 HG3 -0.16 0.08 0.04 -0.04 1.46 1.37 1j1qA1 LYS 199 HD2 -0.44 -0.01 0.04 -0.04 1.69 1.24 1j1qA1 LYS 199 HD3 -0.87 -0.05 -0.03 -0.04 1.68 0.69 1j1qA1 LYS 199 HE2 -1.18 -0.01 -0.05 -0.04 2.99 1.71 1j1qA1 LYS 199 HE3 -0.15 0.03 -0.02 -0.04 2.99 2.81 1j1qA1 VAL 200 H 0.11 0.09 -0.26 -0.55 8.24 7.62 1j1qA1 VAL 200 HA 0.06 0.05 0.35 -0.75 4.13 3.83 1j1qA1 VAL 200 HB 0.06 0.18 0.02 -0.04 2.12 2.35 1j1qA1 VAL 200 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 1j1qA1 VAL 200 HG23 0.19 -0.01 0.01 -0.04 0.95 1.10 1j1qA1 LEU 201 H -0.02 0.35 -0.25 -0.55 8.37 7.90 1j1qA1 LEU 201 HA -0.09 0.03 0.27 -0.75 4.35 3.80 1j1qA1 LEU 201 HB2 -0.04 0.09 0.04 -0.04 1.64 1.70 1j1qA1 LEU 201 HB3 -0.08 -0.04 0.03 -0.04 1.64 1.51 1j1qA1 LEU 201 HG -0.04 0.19 -0.09 -0.04 1.64 1.66 1j1qA1 LEU 201 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 1j1qA1 LEU 201 HD23 -0.12 -0.02 -0.11 -0.04 0.89 0.60 1j1qA1 ASP 202 H -0.03 0.42 -0.24 -0.55 8.40 8.00 1j1qA1 ASP 202 HA -0.00 0.02 0.31 -0.75 4.63 4.21 1j1qA1 ASP 202 HB2 0.00 0.12 0.12 -0.04 2.71 2.90 1j1qA1 ASP 202 HB3 -0.01 0.06 0.17 -0.04 2.70 2.88 1j1qA1 LEU 203 H -0.13 0.59 -0.07 -0.55 8.37 8.22 1j1qA1 LEU 203 HA -0.12 0.01 0.43 -0.75 4.35 3.91 1j1qA1 LEU 203 HB2 -0.51 0.11 0.15 -0.04 1.64 1.35 1j1qA1 LEU 203 HB3 -1.68 0.00 -0.01 -0.04 1.64 -0.09 1j1qA1 LEU 203 HG -0.17 0.10 0.05 -0.04 1.64 1.58 1j1qA1 LEU 203 HD13 -0.19 -0.01 -0.04 -0.04 0.93 0.64 1j1qA1 LEU 203 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.88 1j1qA1 GLU 204 H -0.15 0.46 -0.20 -0.55 8.60 8.16 1j1qA1 GLU 204 HA 0.14 0.03 0.31 -0.75 4.29 4.01 1j1qA1 GLU 204 HB2 -0.02 0.11 0.15 -0.04 2.09 2.29 1j1qA1 GLU 204 HB3 0.17 -0.07 0.02 -0.04 1.99 2.06 1j1qA1 GLU 204 HG2 0.07 -0.04 0.04 -0.04 2.34 2.37 1j1qA1 GLU 204 HG3 -0.07 0.28 0.10 -0.04 2.34 2.61 1j1qA1 GLU 205 H 0.04 0.52 -0.13 -0.55 8.60 8.48 1j1qA1 GLU 205 HA 0.16 0.02 0.59 -0.75 4.29 4.31 1j1qA1 GLU 205 HB2 0.04 0.15 0.16 -0.04 2.09 2.39 1j1qA1 GLU 205 HB3 0.06 -0.04 0.06 -0.04 1.99 2.03 1j1qA1 GLU 205 HG2 0.09 -0.05 0.09 -0.04 2.34 2.43 1j1qA1 GLU 205 HG3 0.10 -0.05 -0.00 -0.04 2.34 2.34 1j1qA1 ASN 206 H 0.15 0.49 -0.34 -0.55 8.53 8.28 1j1qA1 ASN 206 HA 0.12 0.10 0.92 -0.75 4.76 5.14 1j1qA1 ASN 206 HB2 0.09 0.15 0.11 -0.04 2.88 3.19 1j1qA1 ASN 206 HB3 0.07 -0.15 0.18 -0.04 2.79 2.86 1j1qA1 ASN 206 HD21 0.02 -0.05 -0.02 -0.04 7.03 6.94 1j1qA1 ASN 206 HD22 0.03 0.16 0.01 -0.04 7.74 7.90 1j1qA1 TRP 207 H 0.47 0.36 -0.14 -0.55 7.97 8.11 1j1qA1 TRP 207 HA 0.33 0.07 0.34 -0.75 4.62 4.60 1j1qA1 TRP 207 HB2 0.46 0.11 0.14 -0.04 3.23 3.89 1j1qA1 TRP 207 HB3 0.17 -0.03 0.13 -0.04 3.23 3.47 1j1qA1 TRP 207 HD1 -0.39 -0.02 0.07 -0.04 7.22 6.83 1j1qA1 TRP 207 HE1 -0.26 0.55 0.09 -0.04 10.20 10.54 1j1qA1 TRP 207 HE3 0.06 -0.05 -0.01 -0.04 7.59 7.54 1j1qA1 TRP 207 HZ2 -0.09 0.10 -0.42 -0.04 7.44 6.99 1j1qA1 TRP 207 HZ3 -0.12 -0.04 0.05 -0.04 7.13 6.98 1j1qA1 TRP 207 HH2 -0.09 0.07 -0.01 -0.04 7.19 7.12 1j1qA1 GLY 208 H 0.20 0.14 -0.15 -0.55 8.43 8.08 1j1qA1 GLY 208 HA2 -0.38 0.11 0.47 -0.51 4.01 3.70 1j1qA1 GLY 208 HA3 -0.07 0.06 0.28 -0.51 4.01 3.77 1j1qA1 LYS 209 H 0.03 0.12 -0.15 -0.55 8.42 7.86 1j1qA1 LYS 209 HA -0.04 0.04 0.43 -0.75 4.32 4.00 1j1qA1 LYS 209 HB2 0.03 0.09 0.17 -0.04 1.87 2.11 1j1qA1 LYS 209 HB3 -0.01 0.00 -0.06 -0.04 1.79 1.68 1j1qA1 LYS 209 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.46 1j1qA1 LYS 209 HG3 0.01 -0.00 0.08 -0.04 1.46 1.50 1j1qA1 LYS 209 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 1j1qA1 LYS 209 HD3 -0.02 0.00 0.00 -0.04 1.68 1.63 1j1qA1 LYS 209 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 1j1qA1 LYS 209 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1j1qA1 ILE 210 H 0.04 0.64 -0.10 -0.55 8.25 8.29 1j1qA1 ILE 210 HA -0.02 -0.03 0.32 -0.75 4.18 3.70 1j1qA1 ILE 210 HB 0.16 0.14 0.11 -0.04 1.89 2.26 1j1qA1 ILE 210 HG12 0.02 -0.07 -0.02 -0.04 1.49 1.38 1j1qA1 ILE 210 HG13 0.06 -0.01 0.03 -0.04 1.21 1.25 1j1qA1 ILE 210 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.85 1j1qA1 ILE 210 HD13 0.27 -0.00 -0.11 -0.04 0.88 1.00 1j1qA1 SER 211 H -0.17 0.38 -0.29 -0.55 8.46 7.84 1j1qA1 SER 211 HA -0.12 0.05 0.38 -0.75 4.49 4.05 1j1qA1 SER 211 HB2 -0.42 0.08 0.21 -0.04 3.95 3.78 1j1qA1 SER 211 HB3 -0.33 0.14 0.07 -0.04 3.93 3.76 1j1qA1 THR 212 H -0.13 0.47 -0.08 -0.55 8.28 7.99 1j1qA1 THR 212 HA -0.11 0.05 0.37 -0.75 4.39 3.94 1j1qA1 THR 212 HB -0.07 0.08 0.15 -0.04 4.32 4.43 1j1qA1 THR 212 HG23 -0.06 -0.02 -0.06 -0.04 1.22 1.05 1j1qA1 ALA 213 H -0.05 0.51 -0.15 -0.55 8.40 8.17 1j1qA1 ALA 213 HA -0.03 -0.00 0.29 -0.75 4.34 3.84 1j1qA1 ALA 213 HB3 -0.05 0.01 0.05 -0.04 1.41 1.37 1j1qA1 ILE 214 H -0.02 0.56 -0.16 -0.55 8.25 8.08 1j1qA1 ILE 214 HA -0.06 -0.08 0.32 -0.75 4.18 3.61 1j1qA1 ILE 214 HB 0.01 0.14 0.10 -0.04 1.89 2.10 1j1qA1 ILE 214 HG12 -0.07 -0.15 -0.03 -0.04 1.49 1.19 1j1qA1 ILE 214 HG13 -0.03 0.11 0.06 -0.04 1.21 1.30 1j1qA1 ILE 214 HG23 0.09 -0.01 -0.20 -0.04 0.93 0.76 1j1qA1 ILE 214 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.75 1j1qA1 HIS 215 H 0.09 0.46 -0.18 -0.55 8.41 8.24 1j1qA1 HIS 215 HA 0.02 -0.04 0.45 -0.75 4.63 4.31 1j1qA1 HIS 215 HB2 -0.09 0.05 0.09 -0.04 3.26 3.27 1j1qA1 HIS 215 HB3 -0.08 0.09 0.14 -0.04 3.20 3.31 1j1qA1 HIS 215 HD2 -0.11 -0.06 -0.11 -0.04 6.97 6.64 1j1qA1 HIS 215 HE1 -0.09 0.00 -0.28 -0.04 7.75 7.34 1j1qA1 ASN 216 H 0.08 0.54 -0.11 -0.55 8.53 8.49 1j1qA1 ASN 216 HA -0.02 0.08 0.66 -0.75 4.76 4.72 1j1qA1 ASN 216 HB2 0.01 0.06 0.08 -0.04 2.88 2.99 1j1qA1 ASN 216 HB3 0.01 -0.10 0.13 -0.04 2.79 2.78 1j1qA1 ASN 216 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.93 1j1qA1 ASN 216 HD22 0.00 -0.06 -0.03 -0.04 7.74 7.61 1j1qA1 SER 217 H 0.04 0.24 -0.41 -0.55 8.46 7.78 1j1qA1 SER 217 HA -0.02 0.13 0.51 -0.75 4.49 4.36 1j1qA1 SER 217 HB2 -0.01 0.05 0.01 -0.04 3.95 3.96 1j1qA1 SER 217 HB3 -0.14 -0.23 -0.33 -0.04 3.93 3.19 1j1qA1 LYS 218 H 0.00 0.44 0.27 -0.55 8.42 8.58 1j1qA1 LYS 218 HA 0.06 0.15 0.98 -0.75 4.32 4.76 1j1qA1 LYS 218 HB2 0.00 0.10 0.07 -0.04 1.87 2.00 1j1qA1 LYS 218 HB3 0.00 0.00 0.14 -0.04 1.79 1.89 1j1qA1 LYS 218 HG2 0.02 -0.03 -0.12 -0.04 1.46 1.28 1j1qA1 LYS 218 HG3 0.00 0.00 0.08 -0.04 1.46 1.50 1j1qA1 LYS 218 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 1j1qA1 LYS 218 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 1j1qA1 LYS 218 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1j1qA1 LYS 218 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1j1qA1 ASN 219 H 0.09 0.18 0.16 -0.55 8.53 8.41 1j1qA1 ASN 219 HA 0.11 0.02 0.33 -0.75 4.76 4.47 1j1qA1 ASN 219 HB2 0.03 -0.02 -0.02 -0.04 2.88 2.83 1j1qA1 ASN 219 HB3 0.02 0.14 -0.01 -0.04 2.79 2.90 1j1qA1 ASN 219 HD21 0.03 0.00 0.05 -0.04 7.03 7.06 1j1qA1 ASN 219 HD22 0.05 -0.02 0.08 -0.04 7.74 7.80 1j1qA1 GLY 220 H 0.13 0.14 -0.56 -0.55 8.43 7.60 1j1qA1 GLY 220 HA2 -0.52 0.00 0.23 -0.51 4.01 3.21 1j1qA1 GLY 220 HA3 -0.09 0.11 0.49 -0.51 4.01 4.01 1j1qA1 ALA 221 H -0.04 0.53 -0.24 -0.55 8.40 8.10 1j1qA1 ALA 221 HA -0.07 0.09 1.00 -0.75 4.34 4.60 1j1qA1 ALA 221 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 1j1qA1 LEU 222 H -0.08 0.48 0.21 -0.55 8.37 8.43 1j1qA1 LEU 222 HA -0.08 0.12 0.34 -0.75 4.35 3.98 1j1qA1 LEU 222 HB2 -0.08 0.05 -0.08 -0.04 1.64 1.49 1j1qA1 LEU 222 HB3 -0.08 0.05 -0.03 -0.04 1.64 1.54 1j1qA1 LEU 222 HG -0.11 -0.14 -0.70 -0.04 1.64 0.64 1j1qA1 LEU 222 HD13 -0.13 0.03 -0.21 -0.04 0.93 0.58 1j1qA1 LEU 222 HD23 -0.12 -0.02 -0.36 -0.04 0.89 0.34 1j1qA1 PRO 223 HA -0.02 0.04 0.42 -0.51 4.44 4.37 1j1qA1 PRO 223 HB2 -0.03 -0.03 0.02 -0.04 2.28 2.20 1j1qA1 PRO 223 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.02 1j1qA1 PRO 223 HG2 -0.02 0.00 0.00 -0.04 2.03 1.98 1j1qA1 PRO 223 HG3 -0.02 0.21 -0.07 -0.04 2.03 2.11 1j1qA1 PRO 223 HD2 -0.04 0.03 0.16 -0.04 3.68 3.78 1j1qA1 PRO 223 HD3 -0.04 0.22 0.11 -0.04 3.65 3.90 1j1qA1 LYS 224 H -0.04 0.25 -0.19 -0.55 8.42 7.88 1j1qA1 LYS 224 HA -0.03 0.12 0.52 -0.75 4.32 4.17 1j1qA1 LYS 224 HB2 -0.03 0.00 0.08 -0.04 1.87 1.88 1j1qA1 LYS 224 HB3 -0.03 0.06 -0.16 -0.04 1.79 1.62 1j1qA1 LYS 224 HG2 -0.03 -0.08 -0.13 -0.04 1.46 1.18 1j1qA1 LYS 224 HG3 -0.04 0.13 -0.24 -0.04 1.46 1.26 1j1qA1 LYS 224 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.54 1j1qA1 LYS 224 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 1j1qA1 LYS 224 HE2 -0.02 0.05 -0.09 -0.04 2.99 2.88 1j1qA1 LYS 224 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1j1qA1 PRO 225 HA -0.08 0.18 0.50 -0.51 4.44 4.54 1j1qA1 PRO 225 HB2 -0.05 -0.03 -0.00 -0.04 2.28 2.16 1j1qA1 PRO 225 HB3 -0.06 -0.02 -0.02 -0.04 2.02 1.89 1j1qA1 PRO 225 HG2 -0.03 0.01 0.04 -0.04 2.03 2.01 1j1qA1 PRO 225 HG3 -0.04 0.05 0.02 -0.04 2.03 2.02 1j1qA1 PRO 225 HD2 -0.03 0.08 0.18 -0.04 3.68 3.87 1j1qA1 PRO 225 HD3 -0.03 0.17 0.16 -0.04 3.65 3.91 1j1qA1 LEU 226 H -0.14 0.57 0.31 -0.55 8.37 8.56 1j1qA1 LEU 226 HA -0.09 0.16 0.89 -0.75 4.35 4.56 1j1qA1 LEU 226 HB2 -0.14 0.09 0.05 -0.04 1.64 1.61 1j1qA1 LEU 226 HB3 -0.23 -0.12 0.14 -0.04 1.64 1.39 1j1qA1 LEU 226 HG -0.10 0.01 -0.13 -0.04 1.64 1.38 1j1qA1 LEU 226 HD13 -0.06 0.02 -0.08 -0.04 0.93 0.76 1j1qA1 LEU 226 HD23 -0.12 -0.02 -0.10 -0.04 0.89 0.61 1j1qA1 GLU 227 H -0.07 0.21 0.07 -0.55 8.60 8.27 1j1qA1 GLU 227 HA -0.09 0.15 0.78 -0.75 4.29 4.38 1j1qA1 GLU 227 HB2 -0.02 -0.01 0.18 -0.04 2.09 2.20 1j1qA1 GLU 227 HB3 -0.02 0.01 0.04 -0.04 1.99 1.98 1j1qA1 GLU 227 HG2 -0.05 -0.04 -0.21 -0.04 2.34 2.00 1j1qA1 GLU 227 HG3 -0.04 0.05 -0.01 -0.04 2.34 2.30 1j1qA1 LEU 228 H -0.12 0.75 0.39 -0.55 8.37 8.84 1j1qA1 LEU 228 HA 0.01 0.18 0.72 -0.75 4.35 4.50 1j1qA1 LEU 228 HB2 -0.12 0.03 0.04 -0.04 1.64 1.54 1j1qA1 LEU 228 HB3 0.11 -0.09 0.15 -0.04 1.64 1.77 1j1qA1 LEU 228 HG -0.23 -0.02 -0.38 -0.04 1.64 0.96 1j1qA1 LEU 228 HD13 -0.33 -0.00 -0.08 -0.04 0.93 0.48 1j1qA1 LEU 228 HD23 -0.02 0.04 -0.08 -0.04 0.89 0.79 1j1qA1 LYS 229 H 0.16 0.20 0.13 -0.55 8.42 8.35 1j1qA1 LYS 229 HA 0.13 0.27 0.87 -0.75 4.32 4.83 1j1qA1 LYS 229 HB2 0.04 -0.05 -0.07 -0.04 1.87 1.76 1j1qA1 LYS 229 HB3 0.04 -0.01 -0.14 -0.04 1.79 1.63 1j1qA1 LYS 229 HG2 0.04 0.11 -0.23 -0.04 1.46 1.34 1j1qA1 LYS 229 HG3 0.04 -0.03 -0.48 -0.04 1.46 0.95 1j1qA1 LYS 229 HD2 0.02 -0.04 -0.09 -0.04 1.69 1.54 1j1qA1 LYS 229 HD3 0.02 -0.04 -0.08 -0.04 1.68 1.53 1j1qA1 LYS 229 HE2 0.02 0.07 -0.06 -0.04 2.99 2.97 1j1qA1 LYS 229 HE3 0.02 -0.00 -0.09 -0.04 2.99 2.87 1j1qA1 ASN 230 H 0.04 0.75 0.06 -0.55 8.53 8.84 1j1qA1 ASN 230 HA -0.22 0.18 0.60 -0.75 4.76 4.56 1j1qA1 ASN 230 HB2 -0.06 -0.11 0.02 -0.04 2.88 2.69 1j1qA1 ASN 230 HB3 -0.15 -0.08 0.12 -0.04 2.79 2.63 1j1qA1 ASN 230 HD21 -0.02 0.07 -0.11 -0.04 7.03 6.92 1j1qA1 ASN 230 HD22 -0.01 -0.07 -0.24 -0.04 7.74 7.39 1j1qA1 ALA 231 H -0.14 0.24 0.13 -0.55 8.40 8.09 1j1qA1 ALA 231 HA 0.00 -0.12 0.41 -0.75 4.34 3.88 1j1qA1 ALA 231 HB3 0.02 0.05 0.11 -0.04 1.41 1.55 1j1qA1 ASP 232 H -0.04 0.06 -0.33 -0.55 8.40 7.54 1j1qA1 ASP 232 HA -0.00 0.18 0.61 -0.75 4.63 4.67 1j1qA1 ASP 232 HB2 -0.01 0.07 0.14 -0.04 2.71 2.88 1j1qA1 ASP 232 HB3 -0.01 0.03 0.04 -0.04 2.70 2.72 1j1qA1 GLY 233 H -0.01 0.57 -0.35 -0.55 8.43 8.09 1j1qA1 GLY 233 HA2 0.01 0.02 0.23 -0.51 4.01 3.76 1j1qA1 GLY 233 HA3 0.00 0.15 0.50 -0.51 4.01 4.16 1j1qA1 THR 234 H -0.00 -0.08 -0.30 -0.55 8.28 7.35 1j1qA1 THR 234 HA 0.02 0.15 0.55 -0.75 4.39 4.35 1j1qA1 THR 234 HB 0.02 0.06 0.06 -0.04 4.32 4.43 1j1qA1 THR 234 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 1j1qA1 LYS 235 H 0.04 0.09 0.15 -0.55 8.42 8.15 1j1qA1 LYS 235 HA 0.08 0.24 0.47 -0.75 4.32 4.36 1j1qA1 LYS 235 HB2 0.04 0.03 0.11 -0.04 1.87 2.00 1j1qA1 LYS 235 HB3 0.05 -0.05 0.13 -0.04 1.79 1.87 1j1qA1 LYS 235 HG2 0.05 -0.07 -0.28 -0.04 1.46 1.12 1j1qA1 LYS 235 HG3 0.05 0.09 -0.07 -0.04 1.46 1.49 1j1qA1 LYS 235 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1j1qA1 LYS 235 HD3 0.02 -0.01 -0.08 -0.04 1.68 1.56 1j1qA1 LYS 235 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1j1qA1 LYS 235 HE3 0.02 0.06 -0.02 -0.04 2.99 3.01 1j1qA1 TRP 236 H 0.19 0.78 0.16 -0.55 7.97 8.54 1j1qA1 TRP 236 HA -0.02 0.13 0.74 -0.75 4.62 4.71 1j1qA1 TRP 236 HB2 -0.03 -0.03 -0.30 -0.04 3.23 2.83 1j1qA1 TRP 236 HB3 -0.04 -0.08 -0.35 -0.04 3.23 2.73 1j1qA1 TRP 236 HD1 -0.02 -0.01 -0.04 -0.04 7.22 7.11 1j1qA1 TRP 236 HE1 -0.02 0.02 -0.08 -0.04 10.20 10.08 1j1qA1 TRP 236 HE3 -0.08 0.01 -0.18 -0.04 7.59 7.30 1j1qA1 TRP 236 HZ2 -0.02 0.21 -0.03 -0.04 7.44 7.56 1j1qA1 TRP 236 HZ3 -0.11 -0.01 -0.03 -0.04 7.13 6.94 1j1qA1 TRP 236 HH2 -0.04 0.06 0.03 -0.04 7.19 7.21 1j1qA1 ILE 237 H 0.16 0.19 0.05 -0.55 8.25 8.09 1j1qA1 ILE 237 HA -0.15 0.22 0.79 -0.75 4.18 4.29 1j1qA1 ILE 237 HB 0.01 -0.02 0.09 -0.04 1.89 1.93 1j1qA1 ILE 237 HG12 0.03 -0.05 -0.15 -0.04 1.49 1.28 1j1qA1 ILE 237 HG13 -0.00 0.02 -0.07 -0.04 1.21 1.12 1j1qA1 ILE 237 HG23 -0.06 -0.00 -0.24 -0.04 0.93 0.59 1j1qA1 ILE 237 HD13 -0.03 0.02 -0.17 -0.04 0.88 0.66 1j1qA1 VAL 238 H -0.36 0.71 0.30 -0.55 8.24 8.34 1j1qA1 VAL 238 HA -0.33 0.11 0.86 -0.75 4.13 4.01 1j1qA1 VAL 238 HB -0.43 0.03 0.13 -0.04 2.12 1.81 1j1qA1 VAL 238 HG13 -0.26 -0.02 -0.14 -0.04 0.97 0.51 1j1qA1 VAL 238 HG23 -1.44 0.02 -0.17 -0.04 0.95 -0.68 1j1qA1 LEU 239 H -0.10 0.09 0.19 -0.55 8.37 8.00 1j1qA1 LEU 239 HA -0.09 0.25 0.98 -0.75 4.35 4.74 1j1qA1 LEU 239 HB2 -0.04 -0.01 0.06 -0.04 1.64 1.60 1j1qA1 LEU 239 HB3 -0.05 0.05 0.04 -0.04 1.64 1.63 1j1qA1 LEU 239 HG -0.05 -0.04 -0.33 -0.04 1.64 1.17 1j1qA1 LEU 239 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.83 1j1qA1 LEU 239 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.77 1j1qA1 ARG 240 H -0.08 0.06 0.19 -0.55 8.46 8.08 1j1qA1 ARG 240 HA -0.10 0.27 1.11 -0.75 4.34 4.87 1j1qA1 ARG 240 HB2 -0.03 -0.12 0.06 -0.04 1.90 1.76 1j1qA1 ARG 240 HB3 -0.07 0.08 0.15 -0.04 1.80 1.92 1j1qA1 ARG 240 HG2 -0.05 0.15 -0.09 -0.04 1.67 1.64 1j1qA1 ARG 240 HG3 -0.03 -0.10 -0.15 -0.04 1.67 1.35 1j1qA1 ARG 240 HD2 -0.03 0.09 -0.02 -0.04 3.22 3.22 1j1qA1 ARG 240 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.14 1j1qA1 VAL 241 H -0.20 0.64 0.19 -0.55 8.24 8.32 1j1qA1 VAL 241 HA -0.15 0.07 0.34 -0.75 4.13 3.64 1j1qA1 VAL 241 HB -0.41 -0.02 0.15 -0.04 2.12 1.80 1j1qA1 VAL 241 HG13 -0.25 0.02 -0.08 -0.04 0.97 0.62 1j1qA1 VAL 241 HG23 -0.66 0.03 -0.09 -0.04 0.95 0.19 1j1qA1 ASP 242 H -0.08 0.16 -0.10 -0.55 8.40 7.83 1j1qA1 ASP 242 HA 0.01 0.14 0.34 -0.75 4.63 4.36 1j1qA1 ASP 242 HB2 0.02 0.06 0.10 -0.04 2.71 2.84 1j1qA1 ASP 242 HB3 -0.01 0.02 0.10 -0.04 2.70 2.77 1j1qA1 GLU 243 H -0.00 0.28 -0.50 -0.55 8.60 7.83 1j1qA1 GLU 243 HA 0.12 0.14 0.69 -0.75 4.29 4.49 1j1qA1 GLU 243 HB2 0.00 0.10 0.10 -0.04 2.09 2.25 1j1qA1 GLU 243 HB3 0.22 -0.00 0.05 -0.04 1.99 2.22 1j1qA1 GLU 243 HG2 0.09 0.06 0.04 -0.04 2.34 2.49 1j1qA1 GLU 243 HG3 0.03 -0.05 0.02 -0.04 2.34 2.29 1j1qA1 ILE 244 H 0.02 0.35 -0.04 -0.55 8.25 8.03 1j1qA1 ILE 244 HA 0.26 0.10 0.75 -0.75 4.18 4.53 1j1qA1 ILE 244 HB -0.16 -0.07 -0.06 -0.04 1.89 1.56 1j1qA1 ILE 244 HG12 -0.01 0.00 -0.05 -0.04 1.49 1.39 1j1qA1 ILE 244 HG13 0.11 0.03 -0.08 -0.04 1.21 1.22 1j1qA1 ILE 244 HG23 -0.05 0.03 -0.01 -0.04 0.93 0.87 1j1qA1 ILE 244 HD13 0.08 -0.02 0.01 -0.04 0.88 0.92 1j1qA1 LYS 245 H 0.05 0.36 0.10 -0.55 8.42 8.38 1j1qA1 LYS 245 HA 0.08 0.05 0.27 -0.75 4.32 3.96 1j1qA1 LYS 245 HB2 0.03 0.02 0.04 -0.04 1.87 1.92 1j1qA1 LYS 245 HB3 0.05 -0.02 0.12 -0.04 1.79 1.89 1j1qA1 LYS 245 HG2 0.06 -0.01 -0.18 -0.04 1.46 1.29 1j1qA1 LYS 245 HG3 0.06 0.07 0.01 -0.04 1.46 1.56 1j1qA1 LYS 245 HD2 0.07 0.02 -0.01 -0.04 1.69 1.73 1j1qA1 LYS 245 HD3 0.05 -0.10 -0.02 -0.04 1.68 1.57 1j1qA1 LYS 245 HE2 0.05 -0.09 -0.04 -0.04 2.99 2.87 1j1qA1 LYS 245 HE3 0.06 0.08 -0.05 -0.04 2.99 3.03 1j1qA1 PRO 246 HA 0.09 0.11 0.36 -0.51 4.44 4.48 1j1qA1 PRO 246 HB2 0.11 -0.02 -0.08 -0.04 2.28 2.25 1j1qA1 PRO 246 HB3 0.08 -0.01 0.05 -0.04 2.02 2.10 1j1qA1 PRO 246 HG2 0.08 0.03 -0.01 -0.04 2.03 2.09 1j1qA1 PRO 246 HG3 0.07 0.03 0.01 -0.04 2.03 2.10 1j1qA1 PRO 246 HD2 0.14 0.09 -0.49 -0.04 3.68 3.38 1j1qA1 PRO 246 HD3 0.08 0.15 -0.06 -0.04 3.65 3.78 1j1qA1 ASP 247 H 0.18 0.47 -0.37 -0.55 8.40 8.15 1j1qA1 ASP 247 HA 0.25 0.02 0.65 -0.75 4.63 4.80 1j1qA1 ASP 247 HB2 0.27 0.21 0.08 -0.04 2.71 3.23 1j1qA1 ASP 247 HB3 0.28 -0.15 0.12 -0.04 2.70 2.91 1j1qA1 VAL 248 H 0.15 0.58 -0.11 -0.55 8.24 8.32 1j1qA1 VAL 248 HA 0.12 0.04 0.92 -0.75 4.13 4.45 1j1qA1 VAL 248 HB 0.09 0.08 0.04 -0.04 2.12 2.29 1j1qA1 VAL 248 HG13 0.02 0.00 -0.18 -0.04 0.97 0.77 1j1qA1 VAL 248 HG23 0.20 0.02 -0.13 -0.04 0.95 1.00 1j1qA1 GLY 249 H -0.05 0.59 0.43 -0.55 8.43 8.85 1j1qA1 GLY 249 HA2 0.02 0.11 0.70 -0.51 4.01 4.33 1j1qA1 GLY 249 HA3 -0.01 0.08 0.15 -0.51 4.01 3.72 1j1qA1 LEU 250 H -0.04 0.39 0.31 -0.55 8.37 8.48 1j1qA1 LEU 250 HA 0.05 0.31 0.74 -0.75 4.35 4.69 1j1qA1 LEU 250 HB2 0.01 -0.12 -0.03 -0.04 1.64 1.46 1j1qA1 LEU 250 HB3 0.15 0.00 -0.15 -0.04 1.64 1.60 1j1qA1 LEU 250 HG -0.02 0.09 -0.39 -0.04 1.64 1.27 1j1qA1 LEU 250 HD13 -0.04 -0.04 -0.27 -0.04 0.93 0.54 1j1qA1 LEU 250 HD23 0.02 0.03 -0.05 -0.04 0.89 0.85 1j1qA1 LEU 251 H 0.07 0.68 0.29 -0.55 8.37 8.87 1j1qA1 LEU 251 HA -0.01 0.08 0.86 -0.75 4.35 4.53 1j1qA1 LEU 251 HB2 -0.01 -0.06 0.04 -0.04 1.64 1.56 1j1qA1 LEU 251 HB3 -0.11 0.08 0.03 -0.04 1.64 1.60 1j1qA1 LEU 251 HG 0.03 0.12 -0.22 -0.04 1.64 1.53 1j1qA1 LEU 251 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.84 1j1qA1 LEU 251 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 1j1qA1 ASN 252 H -0.85 0.07 0.13 -0.55 8.53 7.33 1j1qA1 ASN 252 HA -0.33 0.14 0.69 -0.75 4.76 4.51 1j1qA1 ASN 252 HB2 -2.57 -0.02 0.07 -0.04 2.88 0.33 1j1qA1 ASN 252 HB3 -0.83 -0.03 0.04 -0.04 2.79 1.92 1j1qA1 ASN 252 HD21 -0.22 -0.05 0.01 -0.04 7.03 6.73 1j1qA1 ASN 252 HD22 -0.46 -0.08 -0.01 -0.04 7.74 7.16 1j1qA1 TYR 253 H -0.01 0.17 0.11 -0.55 8.29 8.01 1j1qA1 TYR 253 HA -0.12 0.10 0.41 -0.75 4.56 4.20 1j1qA1 TYR 253 HB2 -0.08 0.35 -0.17 -0.04 3.06 3.12 1j1qA1 TYR 253 HB3 -0.11 -0.13 0.06 -0.04 2.98 2.76 1j1qA1 TYR 253 HD2 -0.08 0.11 -0.11 -0.04 7.15 7.03 1j1qA1 TYR 253 HE2 -0.05 -0.03 -0.07 -0.04 6.85 6.65 1j1qA1 VAL 254 H -0.68 0.29 0.14 -0.55 8.24 7.43 1j1qA1 VAL 254 HA -0.50 0.06 0.76 -0.75 4.13 3.69 1j1qA1 VAL 254 HB -0.96 0.03 0.01 -0.04 2.12 1.16 1j1qA1 VAL 254 HG13 -0.53 0.02 -0.06 -0.04 0.97 0.37 1j1qA1 VAL 254 HG23 -0.32 0.08 -0.34 -0.04 0.95 0.34 1j1qA1 ASN 255 H -0.41 0.07 0.06 -0.55 8.53 7.70 1j1qA1 ASN 255 HA -0.35 0.03 0.42 -0.75 4.76 4.10 1j1qA1 ASN 255 HB2 -0.04 -0.03 0.09 -0.04 2.88 2.86 1j1qA1 ASN 255 HB3 -0.09 0.01 0.07 -0.04 2.79 2.74 1j1qA1 ASN 255 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 1j1qA1 ASN 255 HD22 -0.00 0.00 -0.04 -0.04 7.74 7.66 1j1qA1 GLY 256 H -0.01 0.03 0.16 -0.55 8.43 8.06 1j1qA1 GLY 256 HA2 0.03 -0.08 0.34 -0.51 4.01 3.79 1j1qA1 GLY 256 HA3 0.07 0.20 0.68 -0.51 4.01 4.45 1j1qA1 THR 257 H 0.01 0.05 0.17 -0.55 8.28 7.96 1j1qA1 THR 257 HA -0.01 0.15 0.76 -0.75 4.39 4.54 1j1qA1 THR 257 HB -0.06 0.05 0.16 -0.04 4.32 4.43 1j1qA1 THR 257 HG23 -0.01 -0.02 0.04 -0.04 1.22 1.19 1j1qA1 CYS 258 H -0.14 0.26 0.26 -0.55 8.50 8.34 1j1qA1 CYS 258 HA -0.32 0.22 0.67 -0.75 4.58 4.40 1j1qA1 CYS 258 HB2 -0.35 0.12 0.23 -0.04 2.97 2.94 1j1qA1 CYS 258 HB3 -1.15 0.07 -0.13 -0.04 2.97 1.73 1j1qA1 GLN 259 H -0.25 0.31 0.19 -0.55 8.47 8.17 1j1qA1 GLN 259 HA -0.21 0.01 0.58 -0.75 4.36 3.99 1j1qA1 GLN 259 HB2 -0.22 0.08 0.21 -0.04 2.15 2.17 1j1qA1 GLN 259 HB3 -0.96 0.05 0.22 -0.04 2.02 1.29 1j1qA1 GLN 259 HG2 -0.22 0.01 0.05 -0.04 2.40 2.20 1j1qA1 GLN 259 HG3 -0.37 -0.27 -0.06 -0.04 2.39 1.65 1j1qA1 GLN 259 HE21 -0.07 0.03 0.05 -0.04 6.97 6.94 1j1qA1 GLN 259 HE22 -0.09 0.03 0.09 -0.04 7.69 7.67 1j1qA1 ALA 260 H -0.16 0.14 0.29 -0.55 8.40 8.13 1j1qA1 ALA 260 HA -0.13 0.40 0.35 -0.75 4.34 4.20 1j1qA1 ALA 260 HB3 -0.08 0.01 0.13 -0.04 1.41 1.43 1j1qA1 THR 261 H -0.22 -0.01 -0.40 -0.55 8.28 7.10 1j1qA1 THR 261 HA -0.07 0.21 0.55 -0.75 4.39 4.32 1j1qA1 THR 261 HB -0.06 0.07 -0.39 -0.04 4.32 3.90 1j1qA1 THR 261 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.09