============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 10 0.900 -26.586 -24.761 -45.815 -99.200 -91.000 TYR 14 0.840 -17.863 -31.814 -41.230 -99.200 -91.000 TYR 17 0.840 -19.781 -31.330 -56.049 -99.200 -91.000 PHE 29 1.000 -19.810 -36.372 -57.841 -99.200 -91.000 PHE 33 1.000 -11.792 -34.576 -44.223 -99.200 -91.000 PHE 39 1.000 -3.029 -26.143 -46.725 -99.200 -91.000 HIS 45 0.900 -9.928 -41.864 -55.513 -99.200 -91.000 HIS 58 0.900 -28.841 -30.340 -48.259 -99.200 -91.000 TRP 67 1.040 -23.624 -23.037 -52.668 -99.200 -91.000 TRP6 67 1.020 -23.287 -23.825 -54.870 -99.200 -91.000 PHE 76 1.000 0.846 -28.649 -50.860 -99.200 -91.000 HIS 78 0.900 1.809 -40.183 -48.106 -99.200 -91.000 TYR 81 0.840 -2.373 -41.775 -55.844 -99.200 -91.000 HIS 87 0.900 -1.194 -50.211 -49.353 -99.200 -91.000 HIS 88 0.900 1.143 -45.056 -48.414 -99.200 -91.000 PHE 110 1.000 -6.895 -33.505 -39.100 -99.200 -91.000 PHE 113 1.000 -10.100 -48.343 -28.065 -99.200 -91.000 TRP 125 1.040 -23.342 -32.975 -52.408 -99.200 -91.000 TRP6 125 1.020 -21.591 -32.141 -51.059 -99.200 -91.000 HIS 153 0.900 -13.292 -62.310 -49.557 -99.200 -91.000 PHE 154 1.000 -12.448 -54.209 -50.759 -99.200 -91.000 PHE 157 1.000 -8.234 -52.990 -45.029 -99.200 -91.000 HIS 159 0.900 -3.167 -53.842 -38.921 -99.200 -91.000 PHE 175 1.000 -21.561 -47.407 -55.874 -99.200 -91.000 TYR 195 0.840 -9.740 -49.725 -52.475 -99.200 -91.000 PHE 206 1.000 -14.821 -44.898 -45.602 -99.200 -91.000 HIS 211 0.900 0.319 -44.933 -41.270 -99.200 -91.000 TYR 212 0.840 -1.708 -41.947 -44.617 -99.200 -91.000 TRP 215 1.040 2.308 -36.000 -46.179 -99.200 -91.000 TRP6 215 1.020 0.168 -35.565 -47.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n7oA1 ILE 16 HA 0.11 -0.08 0.13 -0.75 4.18 3.59 3n7oA1 ILE 16 HB 0.04 -0.01 -0.15 -0.04 1.89 1.72 3n7oA1 ILE 16 HG12 0.06 -0.09 -0.17 -0.04 1.49 1.24 3n7oA1 ILE 16 HG13 -0.02 0.05 -0.18 -0.04 1.21 1.02 3n7oA1 ILE 16 HG23 0.03 -0.05 -0.48 -0.04 0.93 0.39 3n7oA1 ILE 16 HD13 0.06 -0.01 -0.29 -0.04 0.88 0.59 3n7oA1 ILE 17 H 0.07 0.71 0.16 -0.55 8.25 8.64 3n7oA1 ILE 17 HA 0.02 0.22 0.96 -0.75 4.18 4.63 3n7oA1 ILE 17 HB -0.03 0.06 0.09 -0.04 1.89 1.96 3n7oA1 ILE 17 HG12 -0.05 0.02 -0.65 -0.04 1.49 0.78 3n7oA1 ILE 17 HG13 0.03 0.03 -0.41 -0.04 1.21 0.82 3n7oA1 ILE 17 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.70 3n7oA1 ILE 17 HD13 -0.54 -0.01 -0.19 -0.04 0.88 0.10 3n7oA1 GLY 18 H 0.00 0.23 0.14 -0.55 8.43 8.25 3n7oA1 GLY 18 HA2 -0.00 0.02 0.32 -0.51 4.01 3.84 3n7oA1 GLY 18 HA3 -0.00 -0.01 0.40 -0.51 4.01 3.89 3n7oA1 GLY 19 H 0.01 0.08 -0.36 -0.55 8.43 7.61 3n7oA1 GLY 19 HA2 0.00 0.11 0.77 -0.51 4.01 4.38 3n7oA1 GLY 19 HA3 0.00 0.07 0.12 -0.51 4.01 3.70 3n7oA1 THR 20 H -0.01 0.62 0.35 -0.55 8.28 8.70 3n7oA1 THR 20 HA 0.00 0.16 0.87 -0.75 4.39 4.67 3n7oA1 THR 20 HB -0.00 0.00 0.09 -0.04 4.32 4.37 3n7oA1 THR 20 HG23 -0.00 -0.00 -0.14 -0.04 1.22 1.03 3n7oA1 GLU 21 H 0.01 0.09 0.12 -0.55 8.60 8.28 3n7oA1 GLU 21 HA -0.00 0.15 0.62 -0.75 4.29 4.30 3n7oA1 GLU 21 HB2 0.03 -0.04 0.08 -0.04 2.09 2.12 3n7oA1 GLU 21 HB3 0.03 -0.06 0.11 -0.04 1.99 2.03 3n7oA1 GLU 21 HG2 0.14 0.32 -0.20 -0.04 2.34 2.55 3n7oA1 GLU 21 HG3 0.14 0.05 0.01 -0.04 2.34 2.50 3n7oA1 CYS 22 H 0.02 0.62 0.27 -0.55 8.50 8.86 3n7oA1 CYS 22 HA -0.02 0.01 0.43 -0.75 4.58 4.25 3n7oA1 CYS 22 HB2 0.05 -0.01 -0.08 -0.04 2.97 2.89 3n7oA1 CYS 22 HB3 -0.05 0.03 -0.09 -0.04 2.97 2.81 3n7oA1 LYS 23 H -0.05 0.09 0.09 -0.55 8.42 8.00 3n7oA1 LYS 23 HA -0.11 0.12 0.61 -0.75 4.32 4.18 3n7oA1 LYS 23 HB2 -0.04 0.01 0.11 -0.04 1.87 1.90 3n7oA1 LYS 23 HB3 -0.05 -0.06 0.10 -0.04 1.79 1.74 3n7oA1 LYS 23 HG2 -0.06 0.15 -0.28 -0.04 1.46 1.23 3n7oA1 LYS 23 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.37 3n7oA1 LYS 23 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 3n7oA1 LYS 23 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 3n7oA1 LYS 23 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 3n7oA1 LYS 23 HE3 -0.00 0.06 -0.07 -0.04 2.99 2.94 3n7oA1 PRO 24 HA -0.71 -0.01 0.29 -0.51 4.44 3.50 3n7oA1 PRO 24 HB2 -0.20 0.02 0.05 -0.04 2.28 2.10 3n7oA1 PRO 24 HB3 -0.62 -0.02 0.05 -0.04 2.02 1.39 3n7oA1 PRO 24 HG2 -0.23 0.01 0.08 -0.04 2.03 1.84 3n7oA1 PRO 24 HG3 -0.92 0.05 0.07 -0.04 2.03 1.19 3n7oA1 PRO 24 HD2 -0.17 0.06 0.18 -0.04 3.68 3.71 3n7oA1 PRO 24 HD3 -0.27 0.25 0.27 -0.04 3.65 3.86 3n7oA1 HIS 25 H -0.30 0.16 0.11 -0.55 8.41 7.84 3n7oA1 HIS 25 HA 0.01 0.07 0.24 -0.75 4.63 4.19 3n7oA1 HIS 25 HB2 -0.01 0.16 -0.05 -0.04 3.26 3.33 3n7oA1 HIS 25 HB3 0.02 0.01 0.11 -0.04 3.20 3.30 3n7oA1 HIS 25 HD2 0.00 0.06 -0.23 -0.04 6.97 6.76 3n7oA1 HIS 25 HE1 0.25 0.11 -0.03 -0.04 7.75 8.04 3n7oA1 SER 26 H -0.06 0.45 -0.39 -0.55 8.46 7.91 3n7oA1 SER 26 HA 0.00 0.14 0.51 -0.75 4.49 4.39 3n7oA1 SER 26 HB2 -0.02 -0.05 0.09 -0.04 3.95 3.93 3n7oA1 SER 26 HB3 -0.03 -0.01 -0.04 -0.04 3.93 3.81 3n7oA1 ARG 27 H -0.10 0.03 -0.42 -0.55 8.46 7.42 3n7oA1 ARG 27 HA -0.31 0.22 0.74 -0.75 4.34 4.23 3n7oA1 ARG 27 HB2 -0.26 -0.02 0.14 -0.04 1.90 1.72 3n7oA1 ARG 27 HB3 -0.60 -0.01 0.11 -0.04 1.80 1.25 3n7oA1 ARG 27 HG2 -0.05 0.17 -0.19 -0.04 1.67 1.56 3n7oA1 ARG 27 HG3 -0.10 -0.07 -0.29 -0.04 1.67 1.17 3n7oA1 ARG 27 HD2 -0.10 -0.01 -0.08 -0.04 3.22 2.99 3n7oA1 ARG 27 HD3 0.02 0.01 -0.05 -0.04 3.22 3.15 3n7oA1 PRO 28 HA -0.02 0.16 0.18 -0.51 4.44 4.25 3n7oA1 PRO 28 HB2 0.05 -0.12 -0.29 -0.04 2.28 1.89 3n7oA1 PRO 28 HB3 0.04 0.04 -0.43 -0.04 2.02 1.62 3n7oA1 PRO 28 HG2 0.05 0.01 -0.07 -0.04 2.03 1.97 3n7oA1 PRO 28 HG3 0.02 0.29 0.01 -0.04 2.03 2.30 3n7oA1 PRO 28 HD2 0.00 0.07 -0.03 -0.04 3.68 3.68 3n7oA1 PRO 28 HD3 -0.06 0.27 -0.47 -0.04 3.65 3.35 3n7oA1 TYR 29 H -0.77 0.05 -0.48 -0.55 8.29 6.53 3n7oA1 TYR 29 HA 0.09 0.38 0.84 -0.75 4.56 5.12 3n7oA1 TYR 29 HB2 0.14 -0.09 0.14 -0.04 3.06 3.21 3n7oA1 TYR 29 HB3 0.07 0.07 -0.22 -0.04 2.98 2.85 3n7oA1 TYR 29 HD2 0.06 0.03 -0.22 -0.04 7.15 6.97 3n7oA1 TYR 29 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.76 3n7oA1 MET 30 H -0.27 0.44 -0.02 -0.55 8.47 8.07 3n7oA1 MET 30 HA 0.26 0.11 0.58 -0.75 4.52 4.72 3n7oA1 MET 30 HB2 0.01 0.06 0.21 -0.04 2.15 2.39 3n7oA1 MET 30 HB3 0.22 -0.01 0.01 -0.04 2.03 2.20 3n7oA1 MET 30 HG2 -0.36 -0.01 0.12 -0.04 2.63 2.35 3n7oA1 MET 30 HG3 -0.21 -0.07 0.05 -0.04 2.56 2.29 3n7oA1 MET 30 HE3 0.10 -0.01 0.08 -0.04 2.10 2.24 3n7oA1 ALA 31 H 0.31 0.66 0.37 -0.55 8.40 9.19 3n7oA1 ALA 31 HA 0.11 0.26 0.94 -0.75 4.34 4.89 3n7oA1 ALA 31 HB3 0.09 -0.04 -0.23 -0.04 1.41 1.19 3n7oA1 TYR 32 H -0.07 0.58 0.29 -0.55 8.29 8.55 3n7oA1 TYR 32 HA -0.15 0.23 1.00 -0.75 4.56 4.88 3n7oA1 TYR 32 HB2 -1.74 -0.01 0.03 -0.04 3.06 1.30 3n7oA1 TYR 32 HB3 -0.73 -0.04 0.19 -0.04 2.98 2.36 3n7oA1 TYR 32 HD2 -0.80 -0.06 -0.12 -0.04 7.15 6.12 3n7oA1 TYR 32 HE2 -0.64 -0.01 -0.10 -0.04 6.85 6.06 3n7oA1 LEU 33 H -0.43 0.76 0.30 -0.55 8.37 8.45 3n7oA1 LEU 33 HA -0.15 0.24 0.95 -0.75 4.35 4.63 3n7oA1 LEU 33 HB2 -0.14 0.04 0.02 -0.04 1.64 1.52 3n7oA1 LEU 33 HB3 -0.12 0.01 -0.19 -0.04 1.64 1.30 3n7oA1 LEU 33 HG -0.07 -0.02 -0.25 -0.04 1.64 1.27 3n7oA1 LEU 33 HD13 -0.02 0.00 -0.64 -0.04 0.93 0.22 3n7oA1 LEU 33 HD23 -0.05 0.03 -0.23 -0.04 0.89 0.60 3n7oA1 GLU 34 H -0.10 0.61 0.34 -0.55 8.60 8.90 3n7oA1 GLU 34 HA -0.07 0.22 1.03 -0.75 4.29 4.71 3n7oA1 GLU 34 HB2 -0.01 -0.06 0.19 -0.04 2.09 2.17 3n7oA1 GLU 34 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.95 3n7oA1 GLU 34 HG2 0.14 0.03 -0.02 -0.04 2.34 2.45 3n7oA1 GLU 34 HG3 0.12 -0.01 -0.16 -0.04 2.34 2.25 3n7oA1 ILE 35 H -0.03 0.66 0.33 -0.55 8.25 8.65 3n7oA1 ILE 35 HA -0.04 0.23 0.97 -0.75 4.18 4.58 3n7oA1 ILE 35 HB -0.05 -0.07 0.02 -0.04 1.89 1.75 3n7oA1 ILE 35 HG12 -0.08 0.12 -0.22 -0.04 1.49 1.27 3n7oA1 ILE 35 HG13 -0.08 -0.19 -0.67 -0.04 1.21 0.23 3n7oA1 ILE 35 HG23 -0.05 0.00 -0.48 -0.04 0.93 0.36 3n7oA1 ILE 35 HD13 -0.10 -0.01 -0.29 -0.04 0.88 0.43 3n7oA1 VAL 36 H -0.03 0.61 0.27 -0.55 8.24 8.54 3n7oA1 VAL 36 HA -0.01 0.19 0.87 -0.75 4.13 4.42 3n7oA1 VAL 36 HB -0.02 -0.12 0.18 -0.04 2.12 2.13 3n7oA1 VAL 36 HG13 -0.01 0.09 -0.07 -0.04 0.97 0.94 3n7oA1 VAL 36 HG23 -0.01 0.00 -0.06 -0.04 0.95 0.84 3n7oA1 THR 36 H -0.01 0.58 0.02 -0.55 8.28 8.31 3n7oA1 THR 36 HA -0.02 0.08 0.52 -0.75 4.39 4.22 3n7oA1 THR 36 HB -0.01 -0.10 0.13 -0.04 4.32 4.30 3n7oA1 THR 36 HG23 -0.02 0.07 -0.04 -0.04 1.22 1.19 3n7oA1 SER 36 H -0.01 0.19 0.14 -0.55 8.46 8.23 3n7oA1 SER 36 HA -0.01 0.09 0.38 -0.75 4.49 4.19 3n7oA1 SER 36 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.92 3n7oA1 SER 36 HB3 -0.01 0.05 0.04 -0.04 3.93 3.96 3n7oA1 ASN 36 H -0.01 0.02 -0.20 -0.55 8.53 7.80 3n7oA1 ASN 36 HA -0.00 0.10 0.48 -0.75 4.76 4.58 3n7oA1 ASN 36 HB2 -0.00 -0.00 0.00 -0.04 2.88 2.84 3n7oA1 ASN 36 HB3 -0.00 0.02 0.04 -0.04 2.79 2.81 3n7oA1 ASN 36 HD21 -0.00 -0.00 0.00 -0.04 7.03 6.99 3n7oA1 ASN 36 HD22 -0.00 0.02 0.00 -0.04 7.74 7.72 3n7oA1 GLY 37 H -0.01 0.13 -0.46 -0.55 8.43 7.54 3n7oA1 GLY 37 HA2 -0.00 0.04 0.24 -0.51 4.01 3.77 3n7oA1 GLY 37 HA3 -0.00 0.16 0.84 -0.51 4.01 4.50 3n7oA1 PRO 38 HA 0.01 0.03 0.37 -0.51 4.44 4.33 3n7oA1 PRO 38 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.26 3n7oA1 PRO 38 HB3 0.00 0.04 0.09 -0.04 2.02 2.12 3n7oA1 PRO 38 HG2 -0.00 0.02 0.01 -0.04 2.03 2.01 3n7oA1 PRO 38 HG3 0.00 0.06 0.01 -0.04 2.03 2.06 3n7oA1 PRO 38 HD2 -0.00 -0.08 -0.03 -0.04 3.68 3.52 3n7oA1 PRO 38 HD3 -0.00 0.24 -0.48 -0.04 3.65 3.37 3n7oA1 SER 39 H 0.01 0.04 0.24 -0.55 8.46 8.21 3n7oA1 SER 39 HA 0.00 0.31 0.85 -0.75 4.49 4.89 3n7oA1 SER 39 HB2 0.03 0.03 0.08 -0.04 3.95 4.05 3n7oA1 SER 39 HB3 0.02 0.00 0.10 -0.04 3.93 4.01 3n7oA1 LYS 40 H -0.00 0.59 0.45 -0.55 8.42 8.91 3n7oA1 LYS 40 HA -0.03 0.08 0.77 -0.75 4.32 4.38 3n7oA1 LYS 40 HB2 -0.04 0.01 -0.12 -0.04 1.87 1.68 3n7oA1 LYS 40 HB3 -0.05 0.01 0.01 -0.04 1.79 1.72 3n7oA1 LYS 40 HG2 -0.13 0.08 -0.15 -0.04 1.46 1.22 3n7oA1 LYS 40 HG3 -0.14 -0.06 0.11 -0.04 1.46 1.33 3n7oA1 LYS 40 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.54 3n7oA1 LYS 40 HD3 -0.05 0.05 -0.08 -0.04 1.68 1.55 3n7oA1 LYS 40 HE2 0.04 0.14 -0.07 -0.04 2.99 3.06 3n7oA1 LYS 40 HE3 -0.11 0.01 -0.10 -0.04 2.99 2.75 3n7oA1 PHE 41 H -0.25 0.15 0.23 -0.55 8.34 7.92 3n7oA1 PHE 41 HA -0.23 0.37 0.97 -0.75 4.62 4.98 3n7oA1 PHE 41 HB2 -0.67 0.13 0.24 -0.04 3.15 2.80 3n7oA1 PHE 41 HB3 -0.11 -0.08 0.02 -0.04 3.06 2.84 3n7oA1 PHE 41 HD2 -0.06 0.03 -0.14 -0.04 7.28 7.07 3n7oA1 PHE 41 HE2 0.14 -0.04 -0.16 -0.04 7.38 7.28 3n7oA1 PHE 41 HZ 0.14 0.02 0.01 -0.04 7.32 7.45 3n7oA1 CYS 42 H -0.13 0.48 0.39 -0.55 8.50 8.69 3n7oA1 CYS 42 HA -0.05 0.09 0.71 -0.75 4.58 4.57 3n7oA1 CYS 42 HB2 -0.10 -0.06 -0.04 -0.04 2.97 2.73 3n7oA1 CYS 42 HB3 -0.07 0.25 0.14 -0.04 2.97 3.25 3n7oA1 GLY 43 H 0.10 0.54 0.17 -0.55 8.43 8.70 3n7oA1 GLY 43 HA2 0.28 0.23 1.03 -0.51 4.01 5.03 3n7oA1 GLY 43 HA3 0.26 -0.03 0.43 -0.51 4.01 4.15 3n7oA1 GLY 44 H 0.28 0.45 0.39 -0.55 8.43 9.01 3n7oA1 GLY 44 HA2 0.23 0.39 0.37 -0.51 4.01 4.48 3n7oA1 GLY 44 HA3 0.09 -0.04 0.45 -0.51 4.01 4.00 3n7oA1 PHE 45 H -0.19 0.58 0.41 -0.55 8.34 8.58 3n7oA1 PHE 45 HA 0.17 0.28 0.89 -0.75 4.62 5.21 3n7oA1 PHE 45 HB2 0.14 0.04 0.06 -0.04 3.15 3.34 3n7oA1 PHE 45 HB3 0.22 0.02 0.01 -0.04 3.06 3.27 3n7oA1 PHE 45 HD2 -0.01 0.04 -0.16 -0.04 7.28 7.11 3n7oA1 PHE 45 HE2 -0.04 0.03 -0.16 -0.04 7.38 7.17 3n7oA1 PHE 45 HZ 0.09 -0.05 -0.15 -0.04 7.32 7.17 3n7oA1 LEU 46 H 0.27 0.65 0.36 -0.55 8.37 9.09 3n7oA1 LEU 46 HA 0.07 0.09 0.76 -0.75 4.35 4.51 3n7oA1 LEU 46 HB2 0.12 0.01 0.13 -0.04 1.64 1.86 3n7oA1 LEU 46 HB3 0.16 0.13 0.24 -0.04 1.64 2.13 3n7oA1 LEU 46 HG 0.09 -0.00 -0.20 -0.04 1.64 1.49 3n7oA1 LEU 46 HD13 0.05 0.01 -0.07 -0.04 0.93 0.89 3n7oA1 LEU 46 HD23 0.08 -0.03 -0.29 -0.04 0.89 0.61 3n7oA1 ILE 47 H 0.08 0.52 0.47 -0.55 8.25 8.77 3n7oA1 ILE 47 HA 0.05 0.15 1.10 -0.75 4.18 4.73 3n7oA1 ILE 47 HB 0.19 -0.00 0.09 -0.04 1.89 2.13 3n7oA1 ILE 47 HG12 0.08 0.03 -0.11 -0.04 1.49 1.45 3n7oA1 ILE 47 HG13 0.13 -0.02 -0.18 -0.04 1.21 1.10 3n7oA1 ILE 47 HG23 -0.05 0.04 -0.11 -0.04 0.93 0.77 3n7oA1 ILE 47 HD13 0.16 -0.01 -0.11 -0.04 0.88 0.88 3n7oA1 ARG 48 H 0.13 0.40 0.36 -0.55 8.46 8.80 3n7oA1 ARG 48 HA 0.09 0.20 0.53 -0.75 4.34 4.40 3n7oA1 ARG 48 HB2 0.25 -0.07 0.04 -0.04 1.90 2.07 3n7oA1 ARG 48 HB3 0.13 -0.06 0.14 -0.04 1.80 1.97 3n7oA1 ARG 48 HG2 0.07 0.00 -0.37 -0.04 1.67 1.34 3n7oA1 ARG 48 HG3 0.00 0.02 -0.05 -0.04 1.67 1.61 3n7oA1 ARG 48 HD2 0.05 -0.07 0.08 -0.04 3.22 3.25 3n7oA1 ARG 48 HD3 0.07 0.20 0.20 -0.04 3.22 3.64 3n7oA1 ARG 49 H 0.08 0.19 0.12 -0.55 8.46 8.29 3n7oA1 ARG 49 HA 0.06 0.12 0.34 -0.75 4.34 4.10 3n7oA1 ARG 49 HB2 0.05 -0.03 0.13 -0.04 1.90 2.01 3n7oA1 ARG 49 HB3 0.03 0.08 0.09 -0.04 1.80 1.96 3n7oA1 ARG 49 HG2 0.04 0.06 -0.02 -0.04 1.67 1.70 3n7oA1 ARG 49 HG3 0.05 -0.06 0.04 -0.04 1.67 1.66 3n7oA1 ARG 49 HD2 0.03 -0.03 0.04 -0.04 3.22 3.22 3n7oA1 ARG 49 HD3 0.03 -0.03 0.04 -0.04 3.22 3.23 3n7oA1 ASN 50 H 0.10 0.03 -0.30 -0.55 8.53 7.82 3n7oA1 ASN 50 HA -0.04 0.29 0.98 -0.75 4.76 5.23 3n7oA1 ASN 50 HB2 -0.13 0.15 0.07 -0.04 2.88 2.93 3n7oA1 ASN 50 HB3 -0.02 -0.06 -0.22 -0.04 2.79 2.45 3n7oA1 ASN 50 HD21 0.09 0.06 -0.04 -0.04 7.03 7.10 3n7oA1 ASN 50 HD22 -0.02 0.07 -0.06 -0.04 7.74 7.68 3n7oA1 PHE 51 H 0.15 0.34 -0.17 -0.55 8.34 8.11 3n7oA1 PHE 51 HA 0.01 0.45 1.01 -0.75 4.62 5.34 3n7oA1 PHE 51 HB2 -0.01 -0.14 0.02 -0.04 3.15 2.98 3n7oA1 PHE 51 HB3 -0.02 0.01 -0.07 -0.04 3.06 2.94 3n7oA1 PHE 51 HD2 -0.02 -0.11 -0.22 -0.04 7.28 6.90 3n7oA1 PHE 51 HE2 -0.06 0.01 -0.15 -0.04 7.38 7.14 3n7oA1 PHE 51 HZ -0.10 0.04 -0.10 -0.04 7.32 7.12 3n7oA1 VAL 52 H 0.06 0.61 0.31 -0.55 8.24 8.68 3n7oA1 VAL 52 HA -0.00 0.22 1.05 -0.75 4.13 4.64 3n7oA1 VAL 52 HB -0.01 -0.04 0.00 -0.04 2.12 2.04 3n7oA1 VAL 52 HG13 -0.03 -0.00 -0.28 -0.04 0.97 0.62 3n7oA1 VAL 52 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.67 3n7oA1 LEU 53 H -0.36 0.75 0.41 -0.55 8.37 8.62 3n7oA1 LEU 53 HA -0.07 0.22 1.05 -0.75 4.35 4.80 3n7oA1 LEU 53 HB2 -0.24 -0.05 0.04 -0.04 1.64 1.36 3n7oA1 LEU 53 HB3 -1.41 0.02 0.13 -0.04 1.64 0.33 3n7oA1 LEU 53 HG -0.06 0.04 -0.05 -0.04 1.64 1.52 3n7oA1 LEU 53 HD13 0.16 0.03 -0.04 -0.04 0.93 1.04 3n7oA1 LEU 53 HD23 0.34 -0.01 -0.08 -0.04 0.89 1.10 3n7oA1 THR 54 H -0.02 0.53 0.37 -0.55 8.28 8.61 3n7oA1 THR 54 HA 0.04 0.31 0.75 -0.75 4.39 4.73 3n7oA1 THR 54 HB -0.02 0.01 -0.23 -0.04 4.32 4.04 3n7oA1 THR 54 HG23 -0.03 0.03 -0.31 -0.04 1.22 0.87 3n7oA1 ALA 55 H -0.05 0.22 0.17 -0.55 8.40 8.19 3n7oA1 ALA 55 HA 0.01 0.24 0.64 -0.75 4.34 4.48 3n7oA1 ALA 55 HB3 -0.08 0.02 0.07 -0.04 1.41 1.37 3n7oA1 ALA 56 H 0.02 0.11 -0.37 -0.55 8.40 7.61 3n7oA1 ALA 56 HA -0.14 0.13 0.25 -0.75 4.34 3.83 3n7oA1 ALA 56 HB3 -0.24 0.07 0.06 -0.04 1.41 1.26 3n7oA1 HIS 57 H 0.13 0.08 -0.26 -0.55 8.41 7.82 3n7oA1 HIS 57 HA 0.02 0.13 0.42 -0.75 4.63 4.44 3n7oA1 HIS 57 HB2 0.09 0.04 0.09 -0.04 3.26 3.44 3n7oA1 HIS 57 HB3 0.20 -0.04 0.03 -0.04 3.20 3.34 3n7oA1 HIS 57 HD2 -0.03 0.01 -0.13 -0.04 6.97 6.78 3n7oA1 HIS 57 HE1 -0.02 0.08 0.11 -0.04 7.75 7.88 3n7oA1 CYS 58 H -0.28 0.22 -0.83 -0.55 8.50 7.07 3n7oA1 CYS 58 HA -0.18 0.15 0.54 -0.75 4.58 4.33 3n7oA1 CYS 58 HB2 -0.18 0.19 -0.06 -0.04 2.97 2.87 3n7oA1 CYS 58 HB3 -0.16 -0.02 -0.03 -0.04 2.97 2.72 3n7oA1 ALA 59 H -0.13 0.30 -0.46 -0.55 8.40 7.56 3n7oA1 ALA 59 HA -0.09 0.01 0.27 -0.75 4.34 3.78 3n7oA1 ALA 59 HB3 -0.12 -0.01 0.01 -0.04 1.41 1.25 3n7oA1 GLY 60 H -0.06 0.22 0.05 -0.55 8.43 8.09 3n7oA1 GLY 60 HA2 -0.04 -0.03 0.44 -0.51 4.01 3.87 3n7oA1 GLY 60 HA3 -0.04 0.13 0.16 -0.51 4.01 3.75 3n7oA1 ARG 61 H -0.03 0.49 0.16 -0.55 8.46 8.53 3n7oA1 ARG 61 HA -0.03 0.05 0.59 -0.75 4.34 4.20 3n7oA1 ARG 61 HB2 -0.02 -0.07 -0.04 -0.04 1.90 1.72 3n7oA1 ARG 61 HB3 -0.02 0.07 -0.03 -0.04 1.80 1.77 3n7oA1 ARG 61 HG2 -0.02 -0.01 -0.09 -0.04 1.67 1.51 3n7oA1 ARG 61 HG3 -0.02 -0.04 0.07 -0.04 1.67 1.64 3n7oA1 ARG 61 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.12 3n7oA1 ARG 61 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 3n7oA1 SER 63 H -0.03 0.36 0.09 -0.55 8.46 8.34 3n7oA1 SER 63 HA -0.04 0.18 0.54 -0.75 4.49 4.41 3n7oA1 SER 63 HB2 -0.03 0.01 0.06 -0.04 3.95 3.95 3n7oA1 SER 63 HB3 -0.03 0.10 -0.15 -0.04 3.93 3.81 3n7oA1 ILE 64 H -0.04 0.30 0.18 -0.55 8.25 8.14 3n7oA1 ILE 64 HA -0.04 0.36 1.06 -0.75 4.18 4.80 3n7oA1 ILE 64 HB -0.05 -0.07 -0.07 -0.04 1.89 1.66 3n7oA1 ILE 64 HG12 -0.06 0.10 -0.21 -0.04 1.49 1.28 3n7oA1 ILE 64 HG13 -0.05 -0.15 -0.69 -0.04 1.21 0.27 3n7oA1 ILE 64 HG23 -0.06 0.00 -0.30 -0.04 0.93 0.53 3n7oA1 ILE 64 HD13 -0.06 -0.01 -0.21 -0.04 0.88 0.55 3n7oA1 THR 65 H -0.04 0.66 0.35 -0.55 8.28 8.69 3n7oA1 THR 65 HA -0.04 0.14 0.99 -0.75 4.39 4.72 3n7oA1 THR 65 HB -0.02 -0.02 0.10 -0.04 4.32 4.34 3n7oA1 THR 65 HG23 -0.02 -0.00 -0.24 -0.04 1.22 0.92 3n7oA1 VAL 66 H -0.04 0.73 0.31 -0.55 8.24 8.69 3n7oA1 VAL 66 HA -0.07 0.34 1.12 -0.75 4.13 4.77 3n7oA1 VAL 66 HB -0.03 0.01 -0.10 -0.04 2.12 1.96 3n7oA1 VAL 66 HG13 -0.04 -0.01 -0.26 -0.04 0.97 0.62 3n7oA1 VAL 66 HG23 -0.03 0.03 -0.06 -0.04 0.95 0.85 3n7oA1 THR 67 H -0.12 0.72 0.34 -0.55 8.28 8.68 3n7oA1 THR 67 HA -0.21 0.20 1.09 -0.75 4.39 4.72 3n7oA1 THR 67 HB -0.48 -0.03 0.17 -0.04 4.32 3.93 3n7oA1 THR 67 HG23 -1.33 -0.01 -0.20 -0.04 1.22 -0.36 3n7oA1 LEU 68 H -0.14 0.72 0.32 -0.55 8.37 8.73 3n7oA1 LEU 68 HA -0.03 0.27 0.88 -0.75 4.35 4.72 3n7oA1 LEU 68 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.71 3n7oA1 LEU 68 HB3 0.02 0.07 0.13 -0.04 1.64 1.81 3n7oA1 LEU 68 HG -0.02 -0.04 -0.13 -0.04 1.64 1.41 3n7oA1 LEU 68 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 3n7oA1 LEU 68 HD23 0.04 0.02 -0.13 -0.04 0.89 0.78 3n7oA1 GLY 69 H 0.04 0.34 0.21 -0.55 8.43 8.48 3n7oA1 GLY 69 HA2 0.14 0.25 0.30 -0.51 4.01 4.19 3n7oA1 GLY 69 HA3 0.09 0.21 0.29 -0.51 4.01 4.10 3n7oA1 ALA 70 H -0.01 0.15 -0.24 -0.55 8.40 7.75 3n7oA1 ALA 70 HA 0.30 0.08 0.50 -0.75 4.34 4.48 3n7oA1 ALA 70 HB3 -0.55 0.02 -0.21 -0.04 1.41 0.62 3n7oA1 HIS 71 H 0.45 0.14 0.05 -0.55 8.41 8.50 3n7oA1 HIS 71 HA 0.17 0.20 0.69 -0.75 4.63 4.94 3n7oA1 HIS 71 HB2 -0.32 -0.02 0.04 -0.04 3.26 2.92 3n7oA1 HIS 71 HB3 0.00 -0.05 0.18 -0.04 3.20 3.28 3n7oA1 HIS 71 HD2 0.01 -0.02 -0.04 -0.04 6.97 6.88 3n7oA1 HIS 71 HE1 -0.09 0.17 -0.00 -0.04 7.75 7.79 3n7oA1 ASN 72 H 0.25 0.14 0.16 -0.55 8.53 8.53 3n7oA1 ASN 72 HA 0.03 0.33 0.78 -0.75 4.76 5.14 3n7oA1 ASN 72 HB2 0.09 0.01 0.08 -0.04 2.88 3.01 3n7oA1 ASN 72 HB3 0.12 0.06 0.21 -0.04 2.79 3.13 3n7oA1 ASN 72 HD21 0.02 0.02 -0.06 -0.04 7.03 6.96 3n7oA1 ASN 72 HD22 0.04 0.02 -0.02 -0.04 7.74 7.74 3n7oA1 ILE 73 H -0.02 0.84 0.26 -0.55 8.25 8.77 3n7oA1 ILE 73 HA -0.05 0.04 0.13 -0.75 4.18 3.54 3n7oA1 ILE 73 HB -1.24 0.07 0.00 -0.04 1.89 0.68 3n7oA1 ILE 73 HG12 -3.02 0.02 -0.04 -0.04 1.49 -1.59 3n7oA1 ILE 73 HG13 -0.90 -0.02 0.06 -0.04 1.21 0.31 3n7oA1 ILE 73 HG23 -0.59 0.03 -0.07 -0.04 0.93 0.25 3n7oA1 ILE 73 HD13 -1.16 -0.01 -0.08 -0.04 0.88 -0.41 3n7oA1 THR 74 H -0.00 0.04 -0.39 -0.55 8.28 7.38 3n7oA1 THR 74 HA -0.01 0.21 0.77 -0.75 4.39 4.61 3n7oA1 THR 74 HB -0.02 0.01 0.12 -0.04 4.32 4.38 3n7oA1 THR 74 HG23 -0.05 0.00 -0.06 -0.04 1.22 1.07 3n7oA1 GLU 75 H 0.10 0.44 -0.36 -0.55 8.60 8.23 3n7oA1 GLU 75 HA -0.17 0.11 0.89 -0.75 4.29 4.37 3n7oA1 GLU 75 HB2 -0.04 -0.03 -0.25 -0.04 2.09 1.73 3n7oA1 GLU 75 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.95 3n7oA1 GLU 75 HG2 -0.14 0.18 -0.15 -0.04 2.34 2.18 3n7oA1 GLU 75 HG3 -0.10 -0.00 0.03 -0.04 2.34 2.23 3n7oA1 GLU 77 H -0.52 0.11 0.07 -0.55 8.60 7.72 3n7oA1 GLU 77 HA -2.90 0.05 0.34 -0.75 4.29 1.02 3n7oA1 GLU 77 HB2 -0.90 0.02 0.06 -0.04 2.09 1.23 3n7oA1 GLU 77 HB3 -0.53 -0.03 0.05 -0.04 1.99 1.44 3n7oA1 GLU 77 HG2 -0.49 0.01 -0.15 -0.04 2.34 1.67 3n7oA1 GLU 77 HG3 -1.20 -0.03 0.11 -0.04 2.34 1.17 3n7oA1 GLU 78 H -1.60 0.19 0.25 -0.55 8.60 6.90 3n7oA1 GLU 78 HA -0.20 0.20 0.75 -0.75 4.29 4.28 3n7oA1 GLU 78 HB2 0.19 0.02 0.08 -0.04 2.09 2.34 3n7oA1 GLU 78 HB3 0.05 -0.08 0.16 -0.04 1.99 2.08 3n7oA1 GLU 78 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 3n7oA1 GLU 78 HG3 0.02 0.16 -0.17 -0.04 2.34 2.31 3n7oA1 ASP 79 H -0.04 0.18 0.15 -0.55 8.40 8.13 3n7oA1 ASP 79 HA -0.02 0.17 0.46 -0.75 4.63 4.48 3n7oA1 ASP 79 HB2 -0.02 -0.02 0.10 -0.04 2.71 2.73 3n7oA1 ASP 79 HB3 -0.01 0.05 0.13 -0.04 2.70 2.84 3n7oA1 THR 79 H 0.07 -0.02 -0.35 -0.55 8.28 7.43 3n7oA1 THR 79 HA 0.03 0.09 0.62 -0.75 4.39 4.38 3n7oA1 THR 79 HB -0.04 -0.01 0.09 -0.04 4.32 4.32 3n7oA1 THR 79 HG23 -0.28 -0.03 0.00 -0.04 1.22 0.87 3n7oA1 TRP 80 H 0.36 0.23 -0.28 -0.55 7.97 7.73 3n7oA1 TRP 80 HA 0.03 0.25 0.37 -0.75 4.62 4.52 3n7oA1 TRP 80 HB2 0.00 0.13 0.15 -0.04 3.23 3.46 3n7oA1 TRP 80 HB3 -0.00 -0.05 -0.11 -0.04 3.23 3.03 3n7oA1 TRP 80 HD1 0.08 0.05 -0.15 -0.04 7.22 7.16 3n7oA1 TRP 80 HE1 0.06 -0.09 -0.01 -0.04 10.20 10.13 3n7oA1 TRP 80 HE3 -0.03 0.00 -0.08 -0.04 7.59 7.44 3n7oA1 TRP 80 HZ2 -0.12 0.15 -0.19 -0.04 7.44 7.23 3n7oA1 TRP 80 HZ3 -0.08 0.01 -0.09 -0.04 7.13 6.92 3n7oA1 TRP 80 HH2 -0.17 0.23 -0.19 -0.04 7.19 7.01 3n7oA1 GLN 81 H 0.02 0.61 0.23 -0.55 8.47 8.78 3n7oA1 GLN 81 HA 0.09 0.11 0.59 -0.75 4.36 4.40 3n7oA1 GLN 81 HB2 0.02 -0.05 0.14 -0.04 2.15 2.22 3n7oA1 GLN 81 HB3 0.03 -0.02 0.01 -0.04 2.02 1.99 3n7oA1 GLN 81 HG2 0.06 0.05 0.02 -0.04 2.40 2.49 3n7oA1 GLN 81 HG3 0.07 0.15 -0.39 -0.04 2.39 2.17 3n7oA1 GLN 81 HE21 0.03 0.58 0.14 -0.04 6.97 7.68 3n7oA1 GLN 81 HE22 0.04 0.02 -0.04 -0.04 7.69 7.67 3n7oA1 LYS 82 H 0.07 0.21 0.05 -0.55 8.42 8.20 3n7oA1 LYS 82 HA -0.04 0.34 1.03 -0.75 4.32 4.89 3n7oA1 LYS 82 HB2 0.14 -0.05 0.00 -0.04 1.87 1.92 3n7oA1 LYS 82 HB3 0.07 -0.02 0.10 -0.04 1.79 1.90 3n7oA1 LYS 82 HG2 0.01 -0.02 -0.15 -0.04 1.46 1.26 3n7oA1 LYS 82 HG3 -0.05 0.06 -0.10 -0.04 1.46 1.33 3n7oA1 LYS 82 HD2 0.21 -0.02 -0.07 -0.04 1.69 1.77 3n7oA1 LYS 82 HD3 0.12 -0.02 -0.06 -0.04 1.68 1.68 3n7oA1 LYS 82 HE2 0.04 -0.02 -0.10 -0.04 2.99 2.87 3n7oA1 LYS 82 HE3 0.01 0.03 -0.13 -0.04 2.99 2.85 3n7oA1 LEU 83 H -0.03 0.71 0.35 -0.55 8.37 8.86 3n7oA1 LEU 83 HA -0.01 0.13 0.99 -0.75 4.35 4.71 3n7oA1 LEU 83 HB2 -0.03 -0.00 0.03 -0.04 1.64 1.60 3n7oA1 LEU 83 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.59 3n7oA1 LEU 83 HG -0.00 -0.08 -0.56 -0.04 1.64 0.96 3n7oA1 LEU 83 HD13 -0.01 0.04 -0.14 -0.04 0.93 0.78 3n7oA1 LEU 83 HD23 0.00 0.02 -0.12 -0.04 0.89 0.76 3n7oA1 GLU 84 H -0.02 0.12 0.18 -0.55 8.60 8.34 3n7oA1 GLU 84 HA -0.03 0.13 0.83 -0.75 4.29 4.47 3n7oA1 GLU 84 HB2 -0.03 -0.06 0.08 -0.04 2.09 2.04 3n7oA1 GLU 84 HB3 -0.03 0.14 0.06 -0.04 1.99 2.12 3n7oA1 GLU 84 HG2 -0.01 0.03 0.01 -0.04 2.34 2.32 3n7oA1 GLU 84 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 3n7oA1 VAL 85 H -0.05 0.58 0.35 -0.55 8.24 8.57 3n7oA1 VAL 85 HA -0.07 0.12 0.76 -0.75 4.13 4.18 3n7oA1 VAL 85 HB -0.06 0.01 0.16 -0.04 2.12 2.19 3n7oA1 VAL 85 HG13 -0.08 -0.00 -0.27 -0.04 0.97 0.58 3n7oA1 VAL 85 HG23 -0.05 -0.01 -0.23 -0.04 0.95 0.62 3n7oA1 ILE 86 H -0.09 0.57 0.24 -0.55 8.25 8.41 3n7oA1 ILE 86 HA -0.06 0.11 0.72 -0.75 4.18 4.19 3n7oA1 ILE 86 HB -0.06 -0.07 -0.03 -0.04 1.89 1.69 3n7oA1 ILE 86 HG12 -0.04 0.01 -0.01 -0.04 1.49 1.42 3n7oA1 ILE 86 HG13 -0.05 -0.00 0.01 -0.04 1.21 1.12 3n7oA1 ILE 86 HG23 -0.08 0.05 -0.25 -0.04 0.93 0.61 3n7oA1 ILE 86 HD13 -0.04 -0.01 0.06 -0.04 0.88 0.85 3n7oA1 LYS 87 H -0.12 0.31 0.12 -0.55 8.42 8.18 3n7oA1 LYS 87 HA -0.20 0.13 0.63 -0.75 4.32 4.13 3n7oA1 LYS 87 HB2 -0.15 0.07 -0.27 -0.04 1.87 1.48 3n7oA1 LYS 87 HB3 -0.25 -0.07 -0.04 -0.04 1.79 1.39 3n7oA1 LYS 87 HG2 -1.26 0.02 -0.23 -0.04 1.46 -0.05 3n7oA1 LYS 87 HG3 -0.38 0.01 0.10 -0.04 1.46 1.15 3n7oA1 LYS 87 HD2 -0.11 0.01 -0.02 -0.04 1.69 1.53 3n7oA1 LYS 87 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.51 3n7oA1 LYS 87 HE2 -0.23 -0.00 -0.04 -0.04 2.99 2.68 3n7oA1 LYS 87 HE3 -0.19 0.01 0.01 -0.04 2.99 2.78 3n7oA1 GLN 88 H -0.26 0.22 0.13 -0.55 8.47 8.02 3n7oA1 GLN 88 HA -0.08 0.22 0.96 -0.75 4.36 4.70 3n7oA1 GLN 88 HB2 -0.12 0.02 0.10 -0.04 2.15 2.10 3n7oA1 GLN 88 HB3 -0.06 -0.02 -0.07 -0.04 2.02 1.83 3n7oA1 GLN 88 HG2 -0.06 0.02 -0.15 -0.04 2.40 2.17 3n7oA1 GLN 88 HG3 -0.10 -0.05 -0.25 -0.04 2.39 1.95 3n7oA1 GLN 88 HE21 -0.06 0.34 -0.25 -0.04 6.97 6.97 3n7oA1 GLN 88 HE22 -0.07 -0.02 -0.18 -0.04 7.69 7.38 3n7oA1 PHE 89 H 0.22 0.77 0.19 -0.55 8.34 8.97 3n7oA1 PHE 89 HA 0.11 0.20 0.92 -0.75 4.62 5.10 3n7oA1 PHE 89 HB2 0.14 -0.11 0.22 -0.04 3.15 3.36 3n7oA1 PHE 89 HB3 0.18 0.02 0.04 -0.04 3.06 3.25 3n7oA1 PHE 89 HD2 0.11 0.04 -0.14 -0.04 7.28 7.25 3n7oA1 PHE 89 HE2 0.08 -0.01 -0.11 -0.04 7.38 7.30 3n7oA1 PHE 89 HZ 0.07 0.03 -0.10 -0.04 7.32 7.27 3n7oA1 ARG 90 H 0.10 0.18 -0.04 -0.55 8.46 8.14 3n7oA1 ARG 90 HA 0.10 0.03 0.72 -0.75 4.34 4.44 3n7oA1 ARG 90 HB2 -0.02 -0.00 0.07 -0.04 1.90 1.91 3n7oA1 ARG 90 HB3 -0.10 0.12 -0.02 -0.04 1.80 1.77 3n7oA1 ARG 90 HG2 -0.19 -0.06 0.05 -0.04 1.67 1.43 3n7oA1 ARG 90 HG3 -0.11 -0.03 -0.02 -0.04 1.67 1.47 3n7oA1 ARG 90 HD2 -0.86 -0.04 -0.04 -0.04 3.22 2.23 3n7oA1 ARG 90 HD3 -0.35 0.06 -0.01 -0.04 3.22 2.88 3n7oA1 HIS 91 H -0.05 0.52 0.40 -0.55 8.41 8.74 3n7oA1 HIS 91 HA -0.74 0.09 0.51 -0.75 4.63 3.74 3n7oA1 HIS 91 HB2 -0.73 0.10 0.23 -0.04 3.26 2.83 3n7oA1 HIS 91 HB3 -0.22 0.02 0.23 -0.04 3.20 3.19 3n7oA1 HIS 91 HD2 -1.66 0.02 0.01 -0.04 6.97 5.29 3n7oA1 HIS 91 HE1 -0.36 0.03 -0.02 -0.04 7.75 7.36 3n7oA1 PRO 92 HA 0.00 0.13 0.35 -0.51 4.44 4.42 3n7oA1 PRO 92 HB2 -0.12 -0.01 -0.02 -0.04 2.28 2.09 3n7oA1 PRO 92 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 3n7oA1 PRO 92 HG2 -0.15 0.01 0.08 -0.04 2.03 1.93 3n7oA1 PRO 92 HG3 0.06 0.09 0.10 -0.04 2.03 2.24 3n7oA1 PRO 92 HD2 -1.72 0.02 0.21 -0.04 3.68 2.15 3n7oA1 PRO 92 HD3 -0.26 0.20 0.25 -0.04 3.65 3.80 3n7oA1 LYS 93 H 0.25 0.03 -0.34 -0.55 8.42 7.81 3n7oA1 LYS 93 HA 0.04 0.24 0.83 -0.75 4.32 4.68 3n7oA1 LYS 93 HB2 -0.44 -0.04 -0.03 -0.04 1.87 1.32 3n7oA1 LYS 93 HB3 -0.15 -0.03 0.06 -0.04 1.79 1.64 3n7oA1 LYS 93 HG2 -0.03 0.07 -0.09 -0.04 1.46 1.37 3n7oA1 LYS 93 HG3 -0.06 -0.04 -0.11 -0.04 1.46 1.20 3n7oA1 LYS 93 HD2 -0.18 -0.01 -0.03 -0.04 1.69 1.43 3n7oA1 LYS 93 HD3 -0.08 -0.01 -0.02 -0.04 1.68 1.52 3n7oA1 LYS 93 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 3n7oA1 LYS 93 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.89 3n7oA1 TYR 94 H 0.26 0.38 -0.29 -0.55 8.29 8.09 3n7oA1 TYR 94 HA 0.11 0.13 0.41 -0.75 4.56 4.45 3n7oA1 TYR 94 HB2 0.04 0.07 0.17 -0.04 3.06 3.29 3n7oA1 TYR 94 HB3 0.04 0.03 0.03 -0.04 2.98 3.04 3n7oA1 TYR 94 HD2 0.02 0.05 -0.13 -0.04 7.15 7.05 3n7oA1 TYR 94 HE2 0.04 -0.07 -0.17 -0.04 6.85 6.60 3n7oA1 ASN 95 H -0.36 0.41 0.11 -0.55 8.53 8.15 3n7oA1 ASN 95 HA -0.16 0.17 0.96 -0.75 4.76 4.98 3n7oA1 ASN 95 HB2 0.04 0.40 -0.08 -0.04 2.88 3.21 3n7oA1 ASN 95 HB3 -0.10 -0.21 0.19 -0.04 2.79 2.64 3n7oA1 ASN 95 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 3n7oA1 ASN 95 HD22 0.03 0.14 -0.01 -0.04 7.74 7.87 3n7oA1 THR 96 H -0.21 0.26 0.11 -0.55 8.28 7.90 3n7oA1 THR 96 HA -0.30 0.13 0.41 -0.75 4.39 3.88 3n7oA1 THR 96 HB -0.10 0.05 0.11 -0.04 4.32 4.33 3n7oA1 THR 96 HG23 -0.10 0.02 -0.04 -0.04 1.22 1.06 3n7oA1 SER 97 H -0.14 -0.00 -0.29 -0.55 8.46 7.49 3n7oA1 SER 97 HA -0.11 0.22 0.79 -0.75 4.49 4.64 3n7oA1 SER 97 HB2 -0.09 -0.04 0.06 -0.04 3.95 3.83 3n7oA1 SER 97 HB3 -0.08 0.05 0.01 -0.04 3.93 3.87 3n7oA1 THR 98 H -0.21 0.01 -0.06 -0.55 8.28 7.47 3n7oA1 THR 98 HA -0.25 0.23 0.61 -0.75 4.39 4.23 3n7oA1 THR 98 HB -0.91 0.08 0.07 -0.04 4.32 3.51 3n7oA1 THR 98 HG23 -0.16 -0.01 -0.05 -0.04 1.22 0.96 3n7oA1 LEU 99 H -0.26 0.27 -0.09 -0.55 8.37 7.74 3n7oA1 LEU 99 HA -0.26 0.06 0.25 -0.75 4.35 3.64 3n7oA1 LEU 99 HB2 -0.21 0.23 0.17 -0.04 1.64 1.79 3n7oA1 LEU 99 HB3 -0.32 -0.09 0.11 -0.04 1.64 1.29 3n7oA1 LEU 99 HG -0.30 0.06 -0.57 -0.04 1.64 0.79 3n7oA1 LEU 99 HD13 -0.91 -0.01 -0.09 -0.04 0.93 -0.11 3n7oA1 LEU 99 HD23 -0.29 -0.01 -0.08 -0.04 0.89 0.46 3n7oA1 HIS 100 H -0.25 -0.04 -0.25 -0.55 8.41 7.33 3n7oA1 HIS 100 HA -0.23 0.13 0.57 -0.75 4.63 4.34 3n7oA1 HIS 100 HB2 -0.29 -0.01 0.01 -0.04 3.26 2.93 3n7oA1 HIS 100 HB3 -1.01 -0.02 0.01 -0.04 3.20 2.14 3n7oA1 HIS 100 HD2 -0.15 0.02 -0.25 -0.04 6.97 6.54 3n7oA1 HIS 100 HE1 -0.08 -0.04 0.01 -0.04 7.75 7.60 3n7oA1 HIS 101 H -0.27 0.16 0.12 -0.55 8.41 7.87 3n7oA1 HIS 101 HA -0.26 0.06 0.26 -0.75 4.63 3.94 3n7oA1 HIS 101 HB2 -0.02 0.14 -0.28 -0.04 3.26 3.06 3n7oA1 HIS 101 HB3 -0.48 -0.05 0.03 -0.04 3.20 2.65 3n7oA1 HIS 101 HD2 0.05 0.31 -0.30 -0.04 6.97 6.98 3n7oA1 HIS 101 HE1 -0.05 0.03 -0.04 -0.04 7.75 7.64 3n7oA1 ASP 102 H -0.03 0.14 -0.11 -0.55 8.40 7.84 3n7oA1 ASP 102 HA 0.27 0.08 0.52 -0.75 4.63 4.75 3n7oA1 ASP 102 HB2 0.12 0.21 -0.02 -0.04 2.71 2.98 3n7oA1 ASP 102 HB3 0.09 0.01 0.20 -0.04 2.70 2.96 3n7oA1 ILE 103 H -0.03 0.58 0.25 -0.55 8.25 8.49 3n7oA1 ILE 103 HA -0.00 0.29 0.89 -0.75 4.18 4.59 3n7oA1 ILE 103 HB -0.29 0.02 -0.28 -0.04 1.89 1.30 3n7oA1 ILE 103 HG12 0.24 0.00 -0.15 -0.04 1.49 1.55 3n7oA1 ILE 103 HG13 0.09 0.12 0.09 -0.04 1.21 1.47 3n7oA1 ILE 103 HG23 -0.66 -0.01 -0.13 -0.04 0.93 0.09 3n7oA1 ILE 103 HD13 0.12 -0.01 -0.11 -0.04 0.88 0.84 3n7oA1 MET 104 H 0.10 0.64 0.22 -0.55 8.47 8.89 3n7oA1 MET 104 HA 0.34 0.25 0.84 -0.75 4.52 5.19 3n7oA1 MET 104 HB2 0.01 -0.08 -0.28 -0.04 2.15 1.75 3n7oA1 MET 104 HB3 0.02 0.02 -0.55 -0.04 2.03 1.48 3n7oA1 MET 104 HG2 0.09 0.02 -0.63 -0.04 2.63 2.07 3n7oA1 MET 104 HG3 0.16 0.03 -0.49 -0.04 2.56 2.22 3n7oA1 MET 104 HE3 -0.07 0.02 -0.37 -0.04 2.10 1.65 3n7oA1 LEU 105 H 0.45 0.52 0.23 -0.55 8.37 9.03 3n7oA1 LEU 105 HA 0.17 0.29 1.07 -0.75 4.35 5.13 3n7oA1 LEU 105 HB2 0.10 0.01 0.11 -0.04 1.64 1.82 3n7oA1 LEU 105 HB3 0.30 0.03 -0.08 -0.04 1.64 1.85 3n7oA1 LEU 105 HG 0.07 -0.07 -0.13 -0.04 1.64 1.47 3n7oA1 LEU 105 HD13 -0.66 -0.01 -0.03 -0.04 0.93 0.20 3n7oA1 LEU 105 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 3n7oA1 LEU 106 H 0.18 0.72 0.31 -0.55 8.37 9.03 3n7oA1 LEU 106 HA 0.09 0.25 1.01 -0.75 4.35 4.94 3n7oA1 LEU 106 HB2 0.00 -0.10 0.08 -0.04 1.64 1.58 3n7oA1 LEU 106 HB3 -0.03 0.02 -0.11 -0.04 1.64 1.48 3n7oA1 LEU 106 HG 0.03 0.02 -0.37 -0.04 1.64 1.28 3n7oA1 LEU 106 HD13 -0.03 -0.00 -0.26 -0.04 0.93 0.60 3n7oA1 LEU 106 HD23 -0.00 0.02 -0.24 -0.04 0.89 0.62 3n7oA1 LYS 107 H -0.01 0.58 0.25 -0.55 8.42 8.69 3n7oA1 LYS 107 HA -1.00 0.32 1.09 -0.75 4.32 3.97 3n7oA1 LYS 107 HB2 -0.24 -0.02 0.06 -0.04 1.87 1.62 3n7oA1 LYS 107 HB3 -0.11 -0.13 0.13 -0.04 1.79 1.65 3n7oA1 LYS 107 HG2 -0.28 0.21 -0.15 -0.04 1.46 1.20 3n7oA1 LYS 107 HG3 -0.80 0.05 0.10 -0.04 1.46 0.77 3n7oA1 LYS 107 HD2 0.08 -0.01 -0.03 -0.04 1.69 1.68 3n7oA1 LYS 107 HD3 -0.01 -0.07 -0.07 -0.04 1.68 1.49 3n7oA1 LYS 107 HE2 -0.07 0.10 -0.04 -0.04 2.99 2.94 3n7oA1 LYS 107 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3n7oA1 LEU 108 H -0.31 0.58 0.19 -0.55 8.37 8.28 3n7oA1 LEU 108 HA -0.10 0.09 0.66 -0.75 4.35 4.25 3n7oA1 LEU 108 HB2 -0.09 0.09 0.10 -0.04 1.64 1.71 3n7oA1 LEU 108 HB3 -0.06 -0.05 0.07 -0.04 1.64 1.56 3n7oA1 LEU 108 HG -0.10 -0.03 -0.30 -0.04 1.64 1.17 3n7oA1 LEU 108 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.82 3n7oA1 LEU 108 HD23 -0.06 -0.02 -0.32 -0.04 0.89 0.45 3n7oA1 LYS 109 H -0.06 0.67 0.31 -0.55 8.42 8.78 3n7oA1 LYS 109 HA -0.05 0.03 0.33 -0.75 4.32 3.88 3n7oA1 LYS 109 HB2 -0.04 0.04 0.01 -0.04 1.87 1.84 3n7oA1 LYS 109 HB3 -0.03 -0.08 0.10 -0.04 1.79 1.74 3n7oA1 LYS 109 HG2 -0.02 -0.00 -0.07 -0.04 1.46 1.32 3n7oA1 LYS 109 HG3 -0.03 0.01 0.04 -0.04 1.46 1.45 3n7oA1 LYS 109 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.60 3n7oA1 LYS 109 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 3n7oA1 LYS 109 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3n7oA1 LYS 109 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 3n7oA1 GLU 110 H -0.03 0.10 -0.11 -0.55 8.60 8.01 3n7oA1 GLU 110 HA -0.02 0.17 0.64 -0.75 4.29 4.33 3n7oA1 GLU 110 HB2 -0.01 -0.03 -0.07 -0.04 2.09 1.94 3n7oA1 GLU 110 HB3 -0.00 0.04 0.04 -0.04 1.99 2.02 3n7oA1 GLU 110 HG2 -0.01 0.06 -0.00 -0.04 2.34 2.35 3n7oA1 GLU 110 HG3 -0.01 -0.09 -0.44 -0.04 2.34 1.76 3n7oA1 LYS 111 H -0.00 0.10 0.06 -0.55 8.42 8.02 3n7oA1 LYS 111 HA -0.00 0.11 0.36 -0.75 4.32 4.03 3n7oA1 LYS 111 HB2 0.01 -0.03 0.07 -0.04 1.87 1.87 3n7oA1 LYS 111 HB3 0.02 0.10 -0.05 -0.04 1.79 1.82 3n7oA1 LYS 111 HG2 0.02 -0.08 -0.11 -0.04 1.46 1.25 3n7oA1 LYS 111 HG3 0.01 0.01 -0.04 -0.04 1.46 1.39 3n7oA1 LYS 111 HD2 0.02 0.00 0.00 -0.04 1.69 1.67 3n7oA1 LYS 111 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 3n7oA1 LYS 111 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 3n7oA1 LYS 111 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 3n7oA1 ALA 112 H 0.01 0.64 0.25 -0.55 8.40 8.76 3n7oA1 ALA 112 HA 0.02 0.02 0.51 -0.75 4.34 4.13 3n7oA1 ALA 112 HB3 0.03 0.01 0.05 -0.04 1.41 1.45 3n7oA1 SER 113 H 0.02 0.14 0.10 -0.55 8.46 8.18 3n7oA1 SER 113 HA 0.02 0.09 0.78 -0.75 4.49 4.63 3n7oA1 SER 113 HB2 0.02 -0.01 0.08 -0.04 3.95 4.01 3n7oA1 SER 113 HB3 0.02 0.05 -0.03 -0.04 3.93 3.92 3n7oA1 LEU 114 H 0.03 0.10 0.10 -0.55 8.37 8.05 3n7oA1 LEU 114 HA 0.04 0.25 0.60 -0.75 4.35 4.48 3n7oA1 LEU 114 HB2 0.03 -0.06 0.16 -0.04 1.64 1.72 3n7oA1 LEU 114 HB3 0.04 0.07 0.08 -0.04 1.64 1.78 3n7oA1 LEU 114 HG 0.04 -0.01 0.03 -0.04 1.64 1.66 3n7oA1 LEU 114 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 3n7oA1 LEU 114 HD23 0.05 -0.01 -0.17 -0.04 0.89 0.72 3n7oA1 THR 115 H 0.03 0.70 0.41 -0.55 8.28 8.87 3n7oA1 THR 115 HA 0.02 0.17 0.79 -0.75 4.39 4.61 3n7oA1 THR 115 HB 0.01 -0.12 0.20 -0.04 4.32 4.36 3n7oA1 THR 115 HG23 0.02 0.09 -0.25 -0.04 1.22 1.05 3n7oA1 LEU 116 H 0.01 0.14 0.16 -0.55 8.37 8.12 3n7oA1 LEU 116 HA 0.02 0.13 0.45 -0.75 4.35 4.20 3n7oA1 LEU 116 HB2 0.01 -0.02 0.13 -0.04 1.64 1.71 3n7oA1 LEU 116 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.65 3n7oA1 LEU 116 HG 0.02 0.09 -0.08 -0.04 1.64 1.62 3n7oA1 LEU 116 HD13 0.02 0.01 0.05 -0.04 0.93 0.97 3n7oA1 LEU 116 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 3n7oA1 ALA 117 H -0.01 -0.01 -0.14 -0.55 8.40 7.70 3n7oA1 ALA 117 HA 0.04 0.25 0.68 -0.75 4.34 4.56 3n7oA1 ALA 117 HB3 -0.10 0.00 0.08 -0.04 1.41 1.36 3n7oA1 VAL 118 H 0.03 0.07 -0.35 -0.55 8.24 7.45 3n7oA1 VAL 118 HA 0.05 0.43 1.06 -0.75 4.13 4.92 3n7oA1 VAL 118 HB 0.04 -0.01 0.16 -0.04 2.12 2.27 3n7oA1 VAL 118 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.83 3n7oA1 VAL 118 HG23 0.04 -0.04 -0.23 -0.04 0.95 0.69 3n7oA1 GLY 119 H 0.09 0.58 -0.03 -0.55 8.43 8.52 3n7oA1 GLY 119 HA2 0.07 0.05 0.64 -0.51 4.01 4.26 3n7oA1 GLY 119 HA3 0.09 0.06 0.18 -0.51 4.01 3.83 3n7oA1 THR 120 H 0.09 0.09 0.07 -0.55 8.28 7.97 3n7oA1 THR 120 HA 0.13 0.31 0.72 -0.75 4.39 4.79 3n7oA1 THR 120 HB 0.06 0.14 -0.12 -0.04 4.32 4.36 3n7oA1 THR 120 HG23 0.08 -0.03 -0.45 -0.04 1.22 0.78 3n7oA1 LEU 121 H 0.05 0.56 0.35 -0.55 8.37 8.78 3n7oA1 LEU 121 HA -0.13 0.17 0.89 -0.75 4.35 4.53 3n7oA1 LEU 121 HB2 -0.43 -0.07 0.01 -0.04 1.64 1.12 3n7oA1 LEU 121 HB3 -0.06 0.01 0.12 -0.04 1.64 1.67 3n7oA1 LEU 121 HG -0.38 0.13 -0.17 -0.04 1.64 1.18 3n7oA1 LEU 121 HD13 -0.72 -0.01 -0.06 -0.04 0.93 0.10 3n7oA1 LEU 121 HD23 -0.72 -0.04 -0.08 -0.04 0.89 0.01 3n7oA1 PRO 122 HA -0.03 0.02 0.51 -0.51 4.44 4.43 3n7oA1 PRO 122 HB2 0.00 0.17 0.03 -0.04 2.28 2.44 3n7oA1 PRO 122 HB3 0.00 -0.03 0.11 -0.04 2.02 2.06 3n7oA1 PRO 122 HG2 -0.08 0.13 0.18 -0.04 2.03 2.22 3n7oA1 PRO 122 HG3 -0.03 0.01 0.11 -0.04 2.03 2.08 3n7oA1 PRO 122 HD2 -0.14 0.07 0.28 -0.04 3.68 3.84 3n7oA1 PRO 122 HD3 -0.04 0.17 0.18 -0.04 3.65 3.92 3n7oA1 PHE 123 H 0.20 0.08 0.22 -0.55 8.34 8.28 3n7oA1 PHE 123 HA 0.04 0.15 0.89 -0.75 4.62 4.94 3n7oA1 PHE 123 HB2 0.03 -0.06 0.12 -0.04 3.15 3.21 3n7oA1 PHE 123 HB3 0.05 0.11 0.12 -0.04 3.06 3.30 3n7oA1 PHE 123 HD2 0.07 0.02 0.04 -0.04 7.28 7.36 3n7oA1 PHE 123 HE2 0.10 -0.03 -0.05 -0.04 7.38 7.36 3n7oA1 PHE 123 HZ 0.06 -0.05 -0.06 -0.04 7.32 7.24 3n7oA1 PRO 124 HA 0.07 0.19 0.64 -0.51 4.44 4.83 3n7oA1 PRO 124 HB2 0.08 -0.02 -0.05 -0.04 2.28 2.24 3n7oA1 PRO 124 HB3 0.05 0.08 -0.03 -0.04 2.02 2.08 3n7oA1 PRO 124 HG2 0.11 -0.06 -0.01 -0.04 2.03 2.03 3n7oA1 PRO 124 HG3 0.07 0.09 -0.12 -0.04 2.03 2.03 3n7oA1 PRO 124 HD2 0.26 0.01 0.13 -0.04 3.68 4.05 3n7oA1 PRO 124 HD3 0.24 0.25 0.27 -0.04 3.65 4.36 3n7oA1 SER 125 H 0.06 0.22 0.03 -0.55 8.46 8.23 3n7oA1 SER 125 HA 0.05 0.05 0.20 -0.75 4.49 4.03 3n7oA1 SER 125 HB2 0.05 0.35 0.53 -0.04 3.95 4.84 3n7oA1 SER 125 HB3 0.03 -0.05 0.13 -0.04 3.93 3.99 3n7oA1 PHE 129 HA 0.02 -0.11 0.22 -0.75 4.62 3.99 3n7oA1 PHE 129 HB2 0.01 -0.03 0.05 -0.04 3.15 3.14 3n7oA1 PHE 129 HB3 0.01 -0.01 0.11 -0.04 3.06 3.13 3n7oA1 PHE 129 HD2 0.01 -0.01 -0.04 -0.04 7.28 7.19 3n7oA1 PHE 129 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 3n7oA1 PHE 129 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 3n7oA1 VAL 130 H -0.05 0.12 0.00 -0.55 8.24 7.76 3n7oA1 VAL 130 HA -0.36 0.22 0.88 -0.75 4.13 4.11 3n7oA1 VAL 130 HB -0.09 0.06 -0.08 -0.04 2.12 1.97 3n7oA1 VAL 130 HG13 -0.02 -0.02 0.07 -0.04 0.97 0.95 3n7oA1 VAL 130 HG23 -0.11 -0.02 -0.12 -0.04 0.95 0.66 3n7oA1 PRO 131 HA -0.09 0.14 0.73 -0.51 4.44 4.71 3n7oA1 PRO 131 HB2 -0.05 0.09 0.07 -0.04 2.28 2.35 3n7oA1 PRO 131 HB3 -0.06 -0.04 0.04 -0.04 2.02 1.92 3n7oA1 PRO 131 HG2 -0.23 0.11 -0.06 -0.04 2.03 1.80 3n7oA1 PRO 131 HG3 -0.41 0.00 -0.01 -0.04 2.03 1.57 3n7oA1 PRO 131 HD2 -0.50 0.07 0.13 -0.04 3.68 3.34 3n7oA1 PRO 131 HD3 -1.80 0.16 -0.20 -0.04 3.65 1.78 3n7oA1 PRO 132 HA -0.05 0.10 0.24 -0.51 4.44 4.23 3n7oA1 PRO 132 HB2 -0.02 -0.01 -0.04 -0.04 2.28 2.17 3n7oA1 PRO 132 HB3 -0.02 -0.07 -0.35 -0.04 2.02 1.54 3n7oA1 PRO 132 HG2 0.01 -0.04 0.11 -0.04 2.03 2.06 3n7oA1 PRO 132 HG3 0.01 0.13 0.05 -0.04 2.03 2.19 3n7oA1 PRO 132 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 3n7oA1 PRO 132 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 3n7oA1 GLY 133 H -0.05 0.92 0.27 -0.55 8.43 9.02 3n7oA1 GLY 133 HA2 -0.04 -0.07 0.37 -0.51 4.01 3.77 3n7oA1 GLY 133 HA3 -0.04 0.14 0.77 -0.51 4.01 4.36 3n7oA1 ARG 134 H -0.09 0.42 -0.21 -0.55 8.46 8.02 3n7oA1 ARG 134 HA -0.07 0.02 0.43 -0.75 4.34 3.96 3n7oA1 ARG 134 HB2 -0.10 -0.04 -0.00 -0.04 1.90 1.71 3n7oA1 ARG 134 HB3 -0.09 0.01 0.03 -0.04 1.80 1.71 3n7oA1 ARG 134 HG2 -0.18 0.38 0.04 -0.04 1.67 1.87 3n7oA1 ARG 134 HG3 -0.19 -0.04 0.08 -0.04 1.67 1.48 3n7oA1 ARG 134 HD2 -0.10 -0.06 -0.05 -0.04 3.22 2.98 3n7oA1 ARG 134 HD3 -0.18 0.02 0.01 -0.04 3.22 3.03 3n7oA1 MET 135 H -0.05 0.13 0.22 -0.55 8.47 8.22 3n7oA1 MET 135 HA -0.05 0.14 0.87 -0.75 4.52 4.73 3n7oA1 MET 135 HB2 -0.03 -0.04 0.16 -0.04 2.15 2.20 3n7oA1 MET 135 HB3 -0.03 0.02 -0.03 -0.04 2.03 1.95 3n7oA1 MET 135 HG2 -0.03 0.05 0.00 -0.04 2.63 2.61 3n7oA1 MET 135 HG3 -0.02 -0.02 -0.01 -0.04 2.56 2.47 3n7oA1 MET 135 HE3 -0.03 0.03 -0.29 -0.04 2.10 1.78 3n7oA1 CYS 136 H -0.06 0.74 0.36 -0.55 8.50 8.99 3n7oA1 CYS 136 HA -0.05 0.19 1.01 -0.75 4.58 4.96 3n7oA1 CYS 136 HB2 -0.12 -0.02 -0.09 -0.04 2.97 2.71 3n7oA1 CYS 136 HB3 -0.09 0.02 -0.10 -0.04 2.97 2.76 3n7oA1 ARG 137 H -0.04 0.65 0.39 -0.55 8.46 8.90 3n7oA1 ARG 137 HA -0.01 0.32 1.18 -0.75 4.34 5.07 3n7oA1 ARG 137 HB2 -0.01 -0.04 0.08 -0.04 1.90 1.89 3n7oA1 ARG 137 HB3 -0.00 0.02 -0.00 -0.04 1.80 1.77 3n7oA1 ARG 137 HG2 -0.02 0.06 -0.18 -0.04 1.67 1.49 3n7oA1 ARG 137 HG3 -0.02 -0.04 -0.20 -0.04 1.67 1.38 3n7oA1 ARG 137 HD2 -0.00 -0.00 -0.08 -0.04 3.22 3.10 3n7oA1 ARG 137 HD3 -0.01 0.00 -0.13 -0.04 3.22 3.05 3n7oA1 VAL 138 H 0.02 0.55 0.33 -0.55 8.24 8.59 3n7oA1 VAL 138 HA 0.05 0.30 0.90 -0.75 4.13 4.62 3n7oA1 VAL 138 HB 0.16 -0.05 -0.09 -0.04 2.12 2.11 3n7oA1 VAL 138 HG13 0.13 -0.02 -0.11 -0.04 0.97 0.93 3n7oA1 VAL 138 HG23 0.17 0.05 -0.15 -0.04 0.95 0.98 3n7oA1 ALA 139 H 0.03 0.30 0.25 -0.55 8.40 8.43 3n7oA1 ALA 139 HA -0.06 0.33 1.21 -0.75 4.34 5.06 3n7oA1 ALA 139 HB3 -0.11 -0.02 0.06 -0.04 1.41 1.29 3n7oA1 GLY 140 H -0.19 0.61 0.41 -0.55 8.43 8.71 3n7oA1 GLY 140 HA2 -0.12 0.07 0.37 -0.51 4.01 3.82 3n7oA1 GLY 140 HA3 0.06 0.02 0.57 -0.51 4.01 4.15 3n7oA1 TRP 141 H 0.52 0.21 0.10 -0.55 7.97 8.26 3n7oA1 TRP 141 HA 0.05 0.24 0.79 -0.75 4.62 4.95 3n7oA1 TRP 141 HB2 0.16 -0.01 0.03 -0.04 3.23 3.37 3n7oA1 TRP 141 HB3 -0.08 0.11 0.13 -0.04 3.23 3.36 3n7oA1 TRP 141 HD1 -0.15 0.17 -0.45 -0.04 7.22 6.74 3n7oA1 TRP 141 HE1 -0.19 0.34 -0.04 -0.04 10.20 10.27 3n7oA1 TRP 141 HE3 0.20 0.02 0.01 -0.04 7.59 7.79 3n7oA1 TRP 141 HZ2 -0.08 0.04 -0.27 -0.04 7.44 7.09 3n7oA1 TRP 141 HZ3 0.11 0.16 -0.26 -0.04 7.13 7.10 3n7oA1 TRP 141 HH2 -0.01 0.05 -0.25 -0.04 7.19 6.94 3n7oA1 GLY 142 H 0.27 -0.03 -0.37 -0.55 8.43 7.76 3n7oA1 GLY 142 HA2 0.47 0.01 0.37 -0.51 4.01 4.34 3n7oA1 GLY 142 HA3 0.22 -0.04 -0.00 -0.51 4.01 3.68 3n7oA1 ARG 143 H 0.16 0.47 0.17 -0.55 8.46 8.71 3n7oA1 ARG 143 HA 0.21 0.20 0.18 -0.75 4.34 4.17 3n7oA1 ARG 143 HB2 0.35 -0.15 0.01 -0.04 1.90 2.06 3n7oA1 ARG 143 HB3 0.28 0.13 -0.03 -0.04 1.80 2.13 3n7oA1 ARG 143 HG2 0.15 -0.08 -0.16 -0.04 1.67 1.53 3n7oA1 ARG 143 HG3 0.04 0.00 0.06 -0.04 1.67 1.74 3n7oA1 ARG 143 HD2 0.00 -0.12 0.05 -0.04 3.22 3.11 3n7oA1 ARG 143 HD3 0.15 0.29 0.08 -0.04 3.22 3.70 3n7oA1 THR 144 H 0.15 0.22 0.04 -0.55 8.28 8.13 3n7oA1 THR 144 HA 0.11 0.56 0.54 -0.75 4.39 4.85 3n7oA1 THR 144 HB 0.05 -0.11 0.19 -0.04 4.32 4.41 3n7oA1 THR 144 HG23 0.08 0.05 -0.04 -0.04 1.22 1.26 3n7oA1 GLY 145 H 0.18 0.28 -0.26 -0.55 8.43 8.08 3n7oA1 GLY 145 HA2 -0.12 0.12 0.22 -0.51 4.01 3.72 3n7oA1 GLY 145 HA3 -0.00 0.02 0.37 -0.51 4.01 3.89 3n7oA1 VAL 146 H -0.09 0.18 0.08 -0.55 8.24 7.85 3n7oA1 VAL 146 HA 0.23 0.12 0.33 -0.75 4.13 4.06 3n7oA1 VAL 146 HB -0.00 -0.06 0.10 -0.04 2.12 2.12 3n7oA1 VAL 146 HG13 0.09 0.02 -0.06 -0.04 0.97 0.98 3n7oA1 VAL 146 HG23 -0.13 0.03 -0.04 -0.04 0.95 0.77 3n7oA1 LEU 147 H 0.05 0.04 -0.21 -0.55 8.37 7.70 3n7oA1 LEU 147 HA 0.08 0.29 0.96 -0.75 4.35 4.93 3n7oA1 LEU 147 HB2 0.04 -0.03 0.06 -0.04 1.64 1.67 3n7oA1 LEU 147 HB3 0.04 0.01 0.17 -0.04 1.64 1.82 3n7oA1 LEU 147 HG 0.04 -0.09 -0.18 -0.04 1.64 1.37 3n7oA1 LEU 147 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.90 3n7oA1 LEU 147 HD23 0.05 0.06 -0.07 -0.04 0.89 0.89 3n7oA1 LYS 148 H 0.13 0.44 -0.47 -0.55 8.42 7.96 3n7oA1 LYS 148 HA 0.07 0.19 0.87 -0.75 4.32 4.70 3n7oA1 LYS 148 HB2 0.11 -0.13 -0.04 -0.04 1.87 1.78 3n7oA1 LYS 148 HB3 0.08 0.11 0.02 -0.04 1.79 1.97 3n7oA1 LYS 148 HG2 0.05 -0.24 -0.38 -0.04 1.46 0.85 3n7oA1 LYS 148 HG3 0.05 0.07 -0.32 -0.04 1.46 1.22 3n7oA1 LYS 148 HD2 0.05 0.04 -0.05 -0.04 1.69 1.69 3n7oA1 LYS 148 HD3 0.04 0.10 -0.18 -0.04 1.68 1.60 3n7oA1 LYS 148 HE2 0.02 -0.07 -0.11 -0.04 2.99 2.79 3n7oA1 LYS 148 HE3 0.03 0.04 -0.09 -0.04 2.99 2.93 3n7oA1 PRO 150 HA 0.11 0.06 0.54 -0.51 4.44 4.65 3n7oA1 PRO 150 HB2 0.09 0.24 -0.01 -0.04 2.28 2.56 3n7oA1 PRO 150 HB3 0.08 -0.02 0.11 -0.04 2.02 2.14 3n7oA1 PRO 150 HG2 0.06 0.02 0.06 -0.04 2.03 2.12 3n7oA1 PRO 150 HG3 0.06 0.02 0.06 -0.04 2.03 2.13 3n7oA1 PRO 150 HD2 0.07 0.09 0.15 -0.04 3.68 3.94 3n7oA1 PRO 150 HD3 0.06 0.14 0.24 -0.04 3.65 4.05 3n7oA1 GLY 151 H 0.20 0.03 0.10 -0.55 8.43 8.21 3n7oA1 GLY 151 HA2 0.28 0.07 0.05 -0.51 4.01 3.90 3n7oA1 GLY 151 HA3 0.33 0.05 0.23 -0.51 4.01 4.11 3n7oA1 SER 152 H 0.21 0.48 -0.12 -0.55 8.46 8.48 3n7oA1 SER 152 HA 0.09 -0.01 0.56 -0.75 4.49 4.37 3n7oA1 SER 152 HB2 0.08 0.08 0.03 -0.04 3.95 4.10 3n7oA1 SER 152 HB3 0.10 0.04 0.07 -0.04 3.93 4.10 3n7oA1 ASP 153 H 0.05 0.10 0.15 -0.55 8.40 8.15 3n7oA1 ASP 153 HA 0.02 0.15 0.59 -0.75 4.63 4.64 3n7oA1 ASP 153 HB2 0.00 -0.16 0.07 -0.04 2.71 2.58 3n7oA1 ASP 153 HB3 0.00 0.07 0.06 -0.04 2.70 2.79 3n7oA1 THR 154 H 0.02 0.05 -0.07 -0.55 8.28 7.73 3n7oA1 THR 154 HA -0.15 0.28 0.92 -0.75 4.39 4.69 3n7oA1 THR 154 HB -0.42 0.10 -0.06 -0.04 4.32 3.90 3n7oA1 THR 154 HG23 -0.06 -0.04 -0.08 -0.04 1.22 1.00 3n7oA1 LEU 155 H -0.53 0.23 0.15 -0.55 8.37 7.67 3n7oA1 LEU 155 HA -1.15 0.12 0.38 -0.75 4.35 2.95 3n7oA1 LEU 155 HB2 -0.70 0.09 0.10 -0.04 1.64 1.09 3n7oA1 LEU 155 HB3 -0.21 -0.11 0.13 -0.04 1.64 1.41 3n7oA1 LEU 155 HG -0.42 0.02 -0.18 -0.04 1.64 1.02 3n7oA1 LEU 155 HD13 -1.57 0.01 -0.10 -0.04 0.93 -0.77 3n7oA1 LEU 155 HD23 -0.27 -0.00 -0.01 -0.04 0.89 0.57 3n7oA1 GLN 156 H -0.35 0.56 0.40 -0.55 8.47 8.54 3n7oA1 GLN 156 HA -0.08 0.10 0.93 -0.75 4.36 4.55 3n7oA1 GLN 156 HB2 -0.06 0.08 0.07 -0.04 2.15 2.20 3n7oA1 GLN 156 HB3 -0.03 -0.04 -0.07 -0.04 2.02 1.83 3n7oA1 GLN 156 HG2 -0.08 0.22 -0.12 -0.04 2.40 2.37 3n7oA1 GLN 156 HG3 -0.00 0.07 -0.07 -0.04 2.39 2.35 3n7oA1 GLN 156 HE21 0.00 -0.11 -0.34 -0.04 6.97 6.48 3n7oA1 GLN 156 HE22 -0.00 0.03 -0.36 -0.04 7.69 7.32 3n7oA1 GLU 157 H -0.04 0.70 0.34 -0.55 8.60 9.06 3n7oA1 GLU 157 HA -0.04 0.31 0.91 -0.75 4.29 4.73 3n7oA1 GLU 157 HB2 -0.02 -0.01 0.00 -0.04 2.09 2.02 3n7oA1 GLU 157 HB3 -0.06 -0.01 -0.11 -0.04 1.99 1.77 3n7oA1 GLU 157 HG2 -0.03 0.03 -0.14 -0.04 2.34 2.15 3n7oA1 GLU 157 HG3 -0.02 -0.04 -0.17 -0.04 2.34 2.07 3n7oA1 VAL 158 H 0.00 0.56 0.32 -0.55 8.24 8.57 3n7oA1 VAL 158 HA -0.00 0.11 0.74 -0.75 4.13 4.22 3n7oA1 VAL 158 HB 0.02 0.01 -0.34 -0.04 2.12 1.76 3n7oA1 VAL 158 HG13 0.04 0.01 -0.27 -0.04 0.97 0.71 3n7oA1 VAL 158 HG23 0.01 0.08 -0.13 -0.04 0.95 0.87 3n7oA1 LYS 159 H -0.00 0.19 0.14 -0.55 8.42 8.19 3n7oA1 LYS 159 HA -0.02 0.31 1.06 -0.75 4.32 4.93 3n7oA1 LYS 159 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.85 3n7oA1 LYS 159 HB3 -0.01 -0.03 0.12 -0.04 1.79 1.83 3n7oA1 LYS 159 HG2 -0.02 -0.04 -0.11 -0.04 1.46 1.25 3n7oA1 LYS 159 HG3 -0.02 0.09 -0.06 -0.04 1.46 1.43 3n7oA1 LYS 159 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 3n7oA1 LYS 159 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 3n7oA1 LYS 159 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3n7oA1 LYS 159 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.86 3n7oA1 LEU 160 H -0.04 0.74 0.30 -0.55 8.37 8.83 3n7oA1 LEU 160 HA -0.02 0.15 0.92 -0.75 4.35 4.64 3n7oA1 LEU 160 HB2 -0.07 -0.02 -0.19 -0.04 1.64 1.32 3n7oA1 LEU 160 HB3 -0.05 -0.03 -0.15 -0.04 1.64 1.37 3n7oA1 LEU 160 HG 0.01 -0.01 -0.66 -0.04 1.64 0.94 3n7oA1 LEU 160 HD13 0.07 -0.00 -0.27 -0.04 0.93 0.69 3n7oA1 LEU 160 HD23 0.02 0.07 -0.33 -0.04 0.89 0.60 3n7oA1 ARG 161 H -0.04 0.05 0.18 -0.55 8.46 8.10 3n7oA1 ARG 161 HA -0.05 0.26 0.65 -0.75 4.34 4.44 3n7oA1 ARG 161 HB2 -0.03 0.00 0.07 -0.04 1.90 1.90 3n7oA1 ARG 161 HB3 -0.03 -0.14 0.06 -0.04 1.80 1.65 3n7oA1 ARG 161 HG2 -0.04 0.13 -0.31 -0.04 1.67 1.41 3n7oA1 ARG 161 HG3 -0.04 0.19 -0.08 -0.04 1.67 1.70 3n7oA1 ARG 161 HD2 -0.03 -0.08 -0.06 -0.04 3.22 3.02 3n7oA1 ARG 161 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.17 3n7oA1 LEU 162 H -0.08 0.75 0.24 -0.55 8.37 8.74 3n7oA1 LEU 162 HA -0.10 0.10 0.72 -0.75 4.35 4.31 3n7oA1 LEU 162 HB2 -0.10 0.00 0.02 -0.04 1.64 1.52 3n7oA1 LEU 162 HB3 -0.08 -0.06 0.14 -0.04 1.64 1.61 3n7oA1 LEU 162 HG -0.04 0.01 -0.21 -0.04 1.64 1.36 3n7oA1 LEU 162 HD13 -0.08 0.03 -0.05 -0.04 0.93 0.79 3n7oA1 LEU 162 HD23 -0.07 0.04 -0.25 -0.04 0.89 0.57 3n7oA1 MET 163 H -0.05 0.78 0.33 -0.55 8.47 8.98 3n7oA1 MET 163 HA -0.03 0.05 0.62 -0.75 4.52 4.40 3n7oA1 MET 163 HB2 -0.04 0.03 -0.12 -0.04 2.15 1.98 3n7oA1 MET 163 HB3 -0.03 -0.06 0.04 -0.04 2.03 1.94 3n7oA1 MET 163 HG2 -0.04 0.01 -0.21 -0.04 2.63 2.35 3n7oA1 MET 163 HG3 -0.02 0.17 -0.23 -0.04 2.56 2.44 3n7oA1 MET 163 HE3 -0.02 -0.00 0.02 -0.04 2.10 2.06 3n7oA1 ASP 164 H -0.02 0.11 0.15 -0.55 8.40 8.08 3n7oA1 ASP 164 HA -0.00 0.17 0.63 -0.75 4.63 4.68 3n7oA1 ASP 164 HB2 -0.02 0.08 0.16 -0.04 2.71 2.89 3n7oA1 ASP 164 HB3 -0.03 -0.09 0.08 -0.04 2.70 2.62 3n7oA1 PRO 165 HA -0.04 0.11 0.36 -0.51 4.44 4.36 3n7oA1 PRO 165 HB2 0.20 0.03 -0.06 -0.04 2.28 2.41 3n7oA1 PRO 165 HB3 0.42 0.08 0.11 -0.04 2.02 2.59 3n7oA1 PRO 165 HG2 -0.01 -0.00 0.10 -0.04 2.03 2.08 3n7oA1 PRO 165 HG3 0.07 0.09 0.12 -0.04 2.03 2.27 3n7oA1 PRO 165 HD2 0.01 0.06 0.30 -0.04 3.68 4.01 3n7oA1 PRO 165 HD3 0.07 0.25 0.26 -0.04 3.65 4.18 3n7oA1 GLN 166 H -0.03 0.09 -0.37 -0.55 8.47 7.62 3n7oA1 GLN 166 HA -0.06 0.11 0.38 -0.75 4.36 4.04 3n7oA1 GLN 166 HB2 -0.04 -0.01 -0.01 -0.04 2.15 2.05 3n7oA1 GLN 166 HB3 -0.05 0.04 0.03 -0.04 2.02 2.00 3n7oA1 GLN 166 HG2 -0.03 -0.05 0.01 -0.04 2.40 2.29 3n7oA1 GLN 166 HG3 -0.03 0.03 0.01 -0.04 2.39 2.36 3n7oA1 GLN 166 HE21 -0.00 0.04 -0.03 -0.04 6.97 6.93 3n7oA1 GLN 166 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.56 3n7oA1 ALA 167 H -0.08 0.53 -0.42 -0.55 8.40 7.88 3n7oA1 ALA 167 HA -0.05 0.07 0.50 -0.75 4.34 4.10 3n7oA1 ALA 167 HB3 -0.04 0.02 0.05 -0.04 1.41 1.39 3n7oA1 CYS 168 H -0.24 0.45 -0.49 -0.55 8.50 7.66 3n7oA1 CYS 168 HA -0.01 0.22 0.82 -0.75 4.58 4.86 3n7oA1 CYS 168 HB2 -1.22 0.09 0.00 -0.04 2.97 1.80 3n7oA1 CYS 168 HB3 -0.56 -0.04 0.11 -0.04 2.97 2.43 3n7oA1 SER 169 H -0.15 0.40 -0.35 -0.55 8.46 7.82 3n7oA1 SER 169 HA -0.02 0.10 0.32 -0.75 4.49 4.14 3n7oA1 SER 169 HB2 -0.11 -0.04 0.08 -0.04 3.95 3.84 3n7oA1 SER 169 HB3 -0.09 -0.03 0.13 -0.04 3.93 3.90 3n7oA1 HIS 172 H -0.12 0.11 -0.45 -0.55 8.41 7.40 3n7oA1 HIS 172 HA -0.06 0.09 0.54 -0.75 4.63 4.44 3n7oA1 HIS 172 HB2 -0.31 0.06 -0.05 -0.04 3.26 2.92 3n7oA1 HIS 172 HB3 -0.20 -0.02 0.03 -0.04 3.20 2.96 3n7oA1 HIS 172 HD2 -0.11 0.10 -0.02 -0.04 6.97 6.89 3n7oA1 HIS 172 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.61 3n7oA1 PHE 173 H 0.10 0.41 -0.39 -0.55 8.34 7.91 3n7oA1 PHE 173 HA 0.14 0.06 0.71 -0.75 4.62 4.78 3n7oA1 PHE 173 HB2 0.14 0.15 0.14 -0.04 3.15 3.53 3n7oA1 PHE 173 HB3 0.30 0.04 -0.07 -0.04 3.06 3.29 3n7oA1 PHE 173 HD2 0.10 0.00 -0.02 -0.04 7.28 7.33 3n7oA1 PHE 173 HE2 0.08 0.04 -0.16 -0.04 7.38 7.30 3n7oA1 PHE 173 HZ 0.05 0.06 0.07 -0.04 7.32 7.46 3n7oA1 ARG 174 H 0.19 0.15 0.10 -0.55 8.46 8.34 3n7oA1 ARG 174 HA 0.12 0.01 0.38 -0.75 4.34 4.09 3n7oA1 ARG 174 HB2 0.08 0.01 0.10 -0.04 1.90 2.05 3n7oA1 ARG 174 HB3 0.05 -0.00 0.02 -0.04 1.80 1.82 3n7oA1 ARG 174 HG2 0.05 -0.01 0.05 -0.04 1.67 1.72 3n7oA1 ARG 174 HG3 0.08 0.07 0.10 -0.04 1.67 1.87 3n7oA1 ARG 174 HD2 0.03 0.00 0.04 -0.04 3.22 3.26 3n7oA1 ARG 174 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 3n7oA1 ASP 175 H 0.11 0.10 0.17 -0.55 8.40 8.24 3n7oA1 ASP 175 HA 0.11 -0.04 0.31 -0.75 4.63 4.25 3n7oA1 ASP 175 HB2 -0.03 0.36 -0.11 -0.04 2.71 2.88 3n7oA1 ASP 175 HB3 -0.17 -0.08 0.16 -0.04 2.70 2.57 3n7oA1 PHE 176 H 0.35 0.49 -0.45 -0.55 8.34 8.17 3n7oA1 PHE 176 HA 0.16 -0.02 0.37 -0.75 4.62 4.38 3n7oA1 PHE 176 HB2 0.20 0.11 0.04 -0.04 3.15 3.46 3n7oA1 PHE 176 HB3 0.13 -0.00 0.01 -0.04 3.06 3.16 3n7oA1 PHE 176 HD2 0.03 -0.02 -0.25 -0.04 7.28 6.99 3n7oA1 PHE 176 HE2 0.02 0.00 -0.22 -0.04 7.38 7.13 3n7oA1 PHE 176 HZ 0.02 -0.07 -0.52 -0.04 7.32 6.71 3n7oA1 ASP 177 H -0.68 0.16 0.13 -0.55 8.40 7.46 3n7oA1 ASP 177 HA -0.06 0.16 0.91 -0.75 4.63 4.89 3n7oA1 ASP 177 HB2 -0.22 0.22 -0.05 -0.04 2.71 2.62 3n7oA1 ASP 177 HB3 -0.57 -0.08 0.20 -0.04 2.70 2.21 3n7oA1 HIS 177 H 0.16 0.22 0.11 -0.55 8.41 8.36 3n7oA1 HIS 177 HA -0.06 0.21 0.33 -0.75 4.63 4.37 3n7oA1 HIS 177 HB2 0.09 0.06 0.14 -0.04 3.26 3.50 3n7oA1 HIS 177 HB3 0.17 -0.01 0.12 -0.04 3.20 3.43 3n7oA1 HIS 177 HD2 0.03 0.02 0.08 -0.04 6.97 7.06 3n7oA1 HIS 177 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 3n7oA1 ASN 178 H -0.69 0.01 -0.28 -0.55 8.53 7.02 3n7oA1 ASN 178 HA -0.27 0.13 0.57 -0.75 4.76 4.44 3n7oA1 ASN 178 HB2 -0.42 -0.04 0.04 -0.04 2.88 2.43 3n7oA1 ASN 178 HB3 -0.30 0.04 0.04 -0.04 2.79 2.52 3n7oA1 ASN 178 HD21 -0.20 0.02 0.01 -0.04 7.03 6.81 3n7oA1 ASN 178 HD22 -0.30 -0.00 0.02 -0.04 7.74 7.42 3n7oA1 LEU 179 H -0.45 0.37 -0.13 -0.55 8.37 7.62 3n7oA1 LEU 179 HA -0.53 0.16 0.66 -0.75 4.35 3.88 3n7oA1 LEU 179 HB2 -0.55 0.09 0.12 -0.04 1.64 1.26 3n7oA1 LEU 179 HB3 -0.38 -0.11 0.12 -0.04 1.64 1.23 3n7oA1 LEU 179 HG -0.53 -0.08 -0.01 -0.04 1.64 0.97 3n7oA1 LEU 179 HD13 -0.86 -0.00 0.02 -0.04 0.93 0.04 3n7oA1 LEU 179 HD23 -0.74 0.02 -0.11 -0.04 0.89 0.02 3n7oA1 GLN 180 H -0.34 0.37 0.08 -0.55 8.47 8.03 3n7oA1 GLN 180 HA -0.07 0.11 1.12 -0.75 4.36 4.76 3n7oA1 GLN 180 HB2 -1.02 -0.07 -0.01 -0.04 2.15 1.01 3n7oA1 GLN 180 HB3 -0.28 0.09 0.03 -0.04 2.02 1.82 3n7oA1 GLN 180 HG2 -0.11 0.05 -0.12 -0.04 2.40 2.17 3n7oA1 GLN 180 HG3 -0.28 -0.16 -0.45 -0.04 2.39 1.45 3n7oA1 GLN 180 HE21 0.24 0.14 -0.16 -0.04 6.97 7.15 3n7oA1 GLN 180 HE22 0.10 -0.00 -0.11 -0.04 7.69 7.64 3n7oA1 LEU 181 H 0.11 0.66 0.26 -0.55 8.37 8.85 3n7oA1 LEU 181 HA 0.18 0.19 0.88 -0.75 4.35 4.85 3n7oA1 LEU 181 HB2 0.05 -0.09 -0.09 -0.04 1.64 1.47 3n7oA1 LEU 181 HB3 -0.01 0.03 -0.07 -0.04 1.64 1.55 3n7oA1 LEU 181 HG 0.08 -0.06 -0.29 -0.04 1.64 1.33 3n7oA1 LEU 181 HD13 -0.00 0.02 -0.19 -0.04 0.93 0.72 3n7oA1 LEU 181 HD23 0.04 0.05 -0.08 -0.04 0.89 0.86 3n7oA1 CYS 182 H 0.14 0.24 0.09 -0.55 8.50 8.42 3n7oA1 CYS 182 HA 0.06 0.26 0.85 -0.75 4.58 4.99 3n7oA1 CYS 182 HB2 -0.23 -0.04 -0.08 -0.04 2.97 2.58 3n7oA1 CYS 182 HB3 -0.04 0.06 -0.07 -0.04 2.97 2.88 3n7oA1 VAL 183 H 0.03 0.72 0.25 -0.55 8.24 8.69 3n7oA1 VAL 183 HA -0.13 0.17 1.02 -0.75 4.13 4.45 3n7oA1 VAL 183 HB -0.34 -0.00 -0.06 -0.04 2.12 1.68 3n7oA1 VAL 183 HG13 -0.38 -0.00 -0.35 -0.04 0.97 0.20 3n7oA1 VAL 183 HG23 -0.70 -0.01 -0.44 -0.04 0.95 -0.24 3n7oA1 GLY 184 H -0.05 0.66 0.16 -0.55 8.43 8.65 3n7oA1 GLY 184 HA2 -0.01 -0.13 0.41 -0.51 4.01 3.77 3n7oA1 GLY 184 HA3 0.03 0.21 0.86 -0.51 4.01 4.60 3n7oA1 ASN 185 H -0.01 -0.01 0.16 -0.55 8.53 8.13 3n7oA1 ASN 185 HA -0.01 0.10 0.49 -0.75 4.76 4.58 3n7oA1 ASN 185 HB2 -0.02 -0.04 0.17 -0.04 2.88 2.95 3n7oA1 ASN 185 HB3 -0.01 0.01 0.16 -0.04 2.79 2.91 3n7oA1 ASN 185 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 3n7oA1 ASN 185 HD22 -0.01 0.01 0.02 -0.04 7.74 7.71 3n7oA1 PRO 185 HA 0.00 0.34 0.29 -0.51 4.44 4.56 3n7oA1 PRO 185 HB2 -0.01 -0.04 0.05 -0.04 2.28 2.24 3n7oA1 PRO 185 HB3 0.00 0.19 0.16 -0.04 2.02 2.34 3n7oA1 PRO 185 HG2 -0.01 -0.05 0.06 -0.04 2.03 1.98 3n7oA1 PRO 185 HG3 -0.00 0.02 0.10 -0.04 2.03 2.10 3n7oA1 PRO 185 HD2 -0.01 -0.05 0.23 -0.04 3.68 3.81 3n7oA1 PRO 185 HD3 -0.00 0.25 0.20 -0.04 3.65 4.06 3n7oA1 ARG 185 H -0.01 -0.02 -0.39 -0.55 8.46 7.49 3n7oA1 ARG 185 HA -0.01 0.16 0.58 -0.75 4.34 4.32 3n7oA1 ARG 185 HB2 -0.01 -0.05 0.02 -0.04 1.90 1.82 3n7oA1 ARG 185 HB3 -0.01 -0.01 0.13 -0.04 1.80 1.87 3n7oA1 ARG 185 HG2 -0.01 0.03 0.00 -0.04 1.67 1.65 3n7oA1 ARG 185 HG3 -0.01 -0.02 -0.08 -0.04 1.67 1.52 3n7oA1 ARG 185 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 3n7oA1 ARG 185 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.17 3n7oA1 LYS 186 H -0.01 0.48 -0.39 -0.55 8.42 7.95 3n7oA1 LYS 186 HA -0.01 0.15 0.79 -0.75 4.32 4.49 3n7oA1 LYS 186 HB2 -0.01 0.06 0.05 -0.04 1.87 1.93 3n7oA1 LYS 186 HB3 -0.01 -0.13 0.17 -0.04 1.79 1.77 3n7oA1 LYS 186 HG2 -0.01 0.05 0.01 -0.04 1.46 1.47 3n7oA1 LYS 186 HG3 -0.01 -0.09 -0.49 -0.04 1.46 0.83 3n7oA1 LYS 186 HD2 -0.01 -0.06 -0.00 -0.04 1.69 1.58 3n7oA1 LYS 186 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 3n7oA1 LYS 186 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 3n7oA1 LYS 186 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3n7oA1 THR 187 H -0.01 0.06 0.15 -0.55 8.28 7.92 3n7oA1 THR 187 HA -0.02 0.29 0.67 -0.75 4.39 4.57 3n7oA1 THR 187 HB -0.04 0.02 0.05 -0.04 4.32 4.31 3n7oA1 THR 187 HG23 -0.03 0.00 -0.06 -0.04 1.22 1.10 3n7oA1 LYS 188 H -0.01 -0.10 -0.08 -0.55 8.42 7.68 3n7oA1 LYS 188 HA 0.00 0.23 0.29 -0.75 4.32 4.08 3n7oA1 LYS 188 HB2 0.00 -0.10 0.09 -0.04 1.87 1.81 3n7oA1 LYS 188 HB3 0.01 0.03 -0.02 -0.04 1.79 1.77 3n7oA1 LYS 188 HG2 -0.00 0.13 0.15 -0.04 1.46 1.70 3n7oA1 LYS 188 HG3 -0.00 -0.17 0.12 -0.04 1.46 1.37 3n7oA1 LYS 188 HD2 -0.00 -0.07 0.09 -0.04 1.69 1.67 3n7oA1 LYS 188 HD3 -0.00 0.03 0.09 -0.04 1.68 1.76 3n7oA1 LYS 188 HE2 -0.00 0.17 0.13 -0.04 2.99 3.24 3n7oA1 LYS 188 HE3 -0.01 -0.08 0.08 -0.04 2.99 2.94 3n7oA1 SER 189 H 0.03 0.47 0.25 -0.55 8.46 8.66 3n7oA1 SER 189 HA 0.08 -0.07 0.51 -0.75 4.49 4.25 3n7oA1 SER 189 HB2 0.04 0.18 -0.31 -0.04 3.95 3.82 3n7oA1 SER 189 HB3 0.02 0.01 -0.15 -0.04 3.93 3.77 3n7oA1 ALA 190 H 0.18 0.06 0.01 -0.55 8.40 8.11 3n7oA1 ALA 190 HA 0.15 0.10 0.58 -0.75 4.34 4.42 3n7oA1 ALA 190 HB3 0.17 -0.01 -0.06 -0.04 1.41 1.47 3n7oA1 PHE 191 H 0.18 0.18 0.01 -0.55 8.34 8.15 3n7oA1 PHE 191 HA 0.04 0.12 0.42 -0.75 4.62 4.45 3n7oA1 PHE 191 HB2 0.05 0.11 -0.49 -0.04 3.15 2.78 3n7oA1 PHE 191 HB3 0.06 0.31 -0.18 -0.04 3.06 3.20 3n7oA1 PHE 191 HD2 0.05 0.10 -0.13 -0.04 7.28 7.27 3n7oA1 PHE 191 HE2 0.04 0.14 -0.10 -0.04 7.38 7.42 3n7oA1 PHE 191 HZ 0.03 0.18 0.04 -0.04 7.32 7.53 3n7oA1 LYS 192 H -1.84 0.22 0.05 -0.55 8.42 6.29 3n7oA1 LYS 192 HA -0.30 -0.02 0.32 -0.75 4.32 3.57 3n7oA1 LYS 192 HB2 -0.55 0.04 0.16 -0.04 1.87 1.48 3n7oA1 LYS 192 HB3 -0.33 0.04 0.05 -0.04 1.79 1.51 3n7oA1 LYS 192 HG2 -0.46 -0.02 0.03 -0.04 1.46 0.97 3n7oA1 LYS 192 HG3 -1.63 0.03 0.08 -0.04 1.46 -0.10 3n7oA1 LYS 192 HD2 -0.28 0.06 0.06 -0.04 1.69 1.49 3n7oA1 LYS 192 HD3 -0.21 -0.01 0.04 -0.04 1.68 1.46 3n7oA1 LYS 192 HE2 -0.12 -0.05 0.04 -0.04 2.99 2.81 3n7oA1 LYS 192 HE3 -0.06 0.12 0.10 -0.04 2.99 3.10 3n7oA1 GLY 193 H -0.17 0.11 0.25 -0.55 8.43 8.07 3n7oA1 GLY 193 HA2 -0.46 0.20 0.43 -0.51 4.01 3.66 3n7oA1 GLY 193 HA3 -0.27 0.15 0.75 -0.51 4.01 4.12 3n7oA1 ASP 194 H 0.02 0.58 -0.10 -0.55 8.40 8.35 3n7oA1 ASP 194 HA 0.17 0.05 0.73 -0.75 4.63 4.83 3n7oA1 ASP 194 HB2 0.05 0.09 0.06 -0.04 2.71 2.87 3n7oA1 ASP 194 HB3 0.07 -0.00 0.04 -0.04 2.70 2.76 3n7oA1 SER 195 H -0.01 -0.05 -0.11 -0.55 8.46 7.74 3n7oA1 SER 195 HA -0.03 0.03 0.25 -0.75 4.49 3.99 3n7oA1 SER 195 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 3n7oA1 SER 195 HB3 0.06 0.06 0.00 -0.04 3.93 4.01 3n7oA1 GLY 196 H -0.00 0.57 0.28 -0.55 8.43 8.73 3n7oA1 GLY 196 HA2 0.06 -0.14 0.39 -0.51 4.01 3.81 3n7oA1 GLY 196 HA3 0.03 0.34 0.75 -0.51 4.01 4.63 3n7oA1 GLY 197 H 0.09 0.43 -0.23 -0.55 8.43 8.17 3n7oA1 GLY 197 HA2 0.27 0.11 0.51 -0.51 4.01 4.38 3n7oA1 GLY 197 HA3 0.13 0.16 0.41 -0.51 4.01 4.20 3n7oA1 PRO 198 HA -0.22 0.30 0.72 -0.51 4.44 4.73 3n7oA1 PRO 198 HB2 -0.61 -0.00 -0.09 -0.04 2.28 1.54 3n7oA1 PRO 198 HB3 -2.12 0.05 0.06 -0.04 2.02 -0.03 3n7oA1 PRO 198 HG2 -0.08 -0.04 0.09 -0.04 2.03 1.96 3n7oA1 PRO 198 HG3 -0.22 0.05 0.02 -0.04 2.03 1.84 3n7oA1 PRO 198 HD2 0.10 0.09 0.29 -0.04 3.68 4.12 3n7oA1 PRO 198 HD3 0.22 0.21 0.12 -0.04 3.65 4.16 3n7oA1 LEU 199 H 0.03 0.52 0.24 -0.55 8.37 8.61 3n7oA1 LEU 199 HA 0.03 0.27 0.82 -0.75 4.35 4.72 3n7oA1 LEU 199 HB2 0.09 -0.00 -0.10 -0.04 1.64 1.59 3n7oA1 LEU 199 HB3 0.01 -0.18 0.13 -0.04 1.64 1.56 3n7oA1 LEU 199 HG -0.11 0.03 -0.37 -0.04 1.64 1.14 3n7oA1 LEU 199 HD13 -0.26 0.03 -0.26 -0.04 0.93 0.40 3n7oA1 LEU 199 HD23 -0.31 -0.01 -0.23 -0.04 0.89 0.30 3n7oA1 LEU 200 H -0.05 0.80 0.28 -0.55 8.37 8.86 3n7oA1 LEU 200 HA -0.12 0.32 0.86 -0.75 4.35 4.66 3n7oA1 LEU 200 HB2 -0.05 0.07 0.10 -0.04 1.64 1.73 3n7oA1 LEU 200 HB3 -0.06 -0.12 -0.12 -0.04 1.64 1.31 3n7oA1 LEU 200 HG -0.22 0.07 -0.38 -0.04 1.64 1.07 3n7oA1 LEU 200 HD13 -0.27 -0.02 -0.29 -0.04 0.93 0.31 3n7oA1 LEU 200 HD23 -0.12 -0.01 -0.13 -0.04 0.89 0.58 3n7oA1 CYS 201 H -0.07 0.67 0.20 -0.55 8.50 8.75 3n7oA1 CYS 201 HA -0.05 0.14 0.88 -0.75 4.58 4.80 3n7oA1 CYS 201 HB2 -0.05 0.05 0.06 -0.04 2.97 2.98 3n7oA1 CYS 201 HB3 -0.06 0.05 -0.01 -0.04 2.97 2.91 3n7oA1 ALA 202 H -0.03 0.19 0.11 -0.55 8.40 8.12 3n7oA1 ALA 202 HA -0.02 0.02 0.34 -0.75 4.34 3.93 3n7oA1 ALA 202 HB3 -0.02 0.06 0.04 -0.04 1.41 1.45 3n7oA1 GLY 207 H -0.03 0.02 -0.27 -0.55 8.43 7.60 3n7oA1 GLY 207 HA2 -0.04 -0.02 0.20 -0.51 4.01 3.64 3n7oA1 GLY 207 HA3 -0.02 0.07 0.21 -0.51 4.01 3.76 3n7oA1 ALA 208 H -0.06 0.31 -0.56 -0.55 8.40 7.54 3n7oA1 ALA 208 HA -0.10 0.29 0.87 -0.75 4.34 4.65 3n7oA1 ALA 208 HB3 -0.01 0.02 -0.16 -0.04 1.41 1.23 3n7oA1 ALA 209 H -0.18 0.53 0.16 -0.55 8.40 8.36 3n7oA1 ALA 209 HA -0.22 0.06 0.62 -0.75 4.34 4.04 3n7oA1 ALA 209 HB3 -0.27 0.01 0.06 -0.04 1.41 1.17 3n7oA1 GLN 210 H -0.06 0.65 0.49 -0.55 8.47 9.01 3n7oA1 GLN 210 HA 0.07 0.15 0.96 -0.75 4.36 4.78 3n7oA1 GLN 210 HB2 -0.03 -0.00 -0.01 -0.04 2.15 2.06 3n7oA1 GLN 210 HB3 0.01 -0.06 0.04 -0.04 2.02 1.97 3n7oA1 GLN 210 HG2 -0.03 0.19 -0.09 -0.04 2.40 2.43 3n7oA1 GLN 210 HG3 -0.04 -0.06 -0.04 -0.04 2.39 2.22 3n7oA1 GLN 210 HE21 0.02 -0.04 -0.12 -0.04 6.97 6.79 3n7oA1 GLN 210 HE22 -0.01 0.21 -0.07 -0.04 7.69 7.77 3n7oA1 GLY 211 H 0.02 0.25 0.35 -0.55 8.43 8.52 3n7oA1 GLY 211 HA2 0.18 0.31 0.90 -0.51 4.01 4.89 3n7oA1 GLY 211 HA3 0.18 -0.02 0.28 -0.51 4.01 3.95 3n7oA1 ILE 212 H 0.24 0.39 0.25 -0.55 8.25 8.59 3n7oA1 ILE 212 HA 0.20 0.37 0.81 -0.75 4.18 4.81 3n7oA1 ILE 212 HB 0.13 -0.10 0.10 -0.04 1.89 1.98 3n7oA1 ILE 212 HG12 0.54 0.13 -0.22 -0.04 1.49 1.90 3n7oA1 ILE 212 HG13 0.30 -0.13 -0.48 -0.04 1.21 0.85 3n7oA1 ILE 212 HG23 0.14 0.09 -0.26 -0.04 0.93 0.86 3n7oA1 ILE 212 HD13 0.19 0.01 -0.11 -0.04 0.88 0.93 3n7oA1 VAL 213 H -0.06 0.71 0.11 -0.55 8.24 8.45 3n7oA1 VAL 213 HA -1.58 0.02 0.32 -0.75 4.13 2.14 3n7oA1 VAL 213 HB -0.14 -0.12 0.10 -0.04 2.12 1.92 3n7oA1 VAL 213 HG13 -0.30 -0.01 -0.36 -0.04 0.97 0.25 3n7oA1 VAL 213 HG23 -0.22 0.07 -0.11 -0.04 0.95 0.65 3n7oA1 SER 214 H -0.43 0.41 0.42 -0.55 8.46 8.31 3n7oA1 SER 214 HA 0.10 0.12 1.16 -0.75 4.49 5.12 3n7oA1 SER 214 HB2 0.02 -0.05 0.02 -0.04 3.95 3.90 3n7oA1 SER 214 HB3 -0.07 0.13 0.07 -0.04 3.93 4.01 3n7oA1 TYR 215 H -0.29 0.53 0.39 -0.55 8.29 8.36 3n7oA1 TYR 215 HA -0.12 0.08 0.46 -0.75 4.56 4.23 3n7oA1 TYR 215 HB2 -0.12 -0.01 0.19 -0.04 3.06 3.08 3n7oA1 TYR 215 HB3 -0.20 0.11 -0.13 -0.04 2.98 2.72 3n7oA1 TYR 215 HD2 -0.10 0.00 -0.15 -0.04 7.15 6.86 3n7oA1 TYR 215 HE2 -0.13 0.02 -0.09 -0.04 6.85 6.62 3n7oA1 GLY 216 H 0.20 0.31 0.17 -0.55 8.43 8.56 3n7oA1 GLY 216 HA2 0.00 0.11 0.47 -0.51 4.01 4.08 3n7oA1 GLY 216 HA3 0.13 0.10 0.39 -0.51 4.01 4.12 3n7oA1 ARG 217 H 0.30 0.32 0.10 -0.55 8.46 8.63 3n7oA1 ARG 217 HA 0.23 0.10 0.60 -0.75 4.34 4.52 3n7oA1 ARG 217 HB2 0.15 0.10 0.09 -0.04 1.90 2.20 3n7oA1 ARG 217 HB3 0.10 -0.17 0.06 -0.04 1.80 1.76 3n7oA1 ARG 217 HG2 0.07 -0.03 0.02 -0.04 1.67 1.68 3n7oA1 ARG 217 HG3 0.24 0.08 0.04 -0.04 1.67 1.99 3n7oA1 ARG 217 HD2 -0.14 -0.00 -0.02 -0.04 3.22 3.01 3n7oA1 ARG 217 HD3 0.01 0.37 0.03 -0.04 3.22 3.58 3n7oA1 SER 218 H 0.13 0.18 0.21 -0.55 8.46 8.44 3n7oA1 SER 218 HA 0.20 0.11 0.48 -0.75 4.49 4.52 3n7oA1 SER 218 HB2 0.08 -0.03 0.13 -0.04 3.95 4.09 3n7oA1 SER 218 HB3 0.10 0.05 0.08 -0.04 3.93 4.11 3n7oA1 ASP 219 H 0.10 0.03 -0.26 -0.55 8.40 7.73 3n7oA1 ASP 219 HA 0.06 0.19 0.60 -0.75 4.63 4.73 3n7oA1 ASP 219 HB2 0.00 0.04 0.15 -0.04 2.71 2.86 3n7oA1 ASP 219 HB3 0.03 -0.02 0.05 -0.04 2.70 2.72 3n7oA1 ALA 220 H 0.17 0.36 -0.60 -0.55 8.40 7.78 3n7oA1 ALA 220 HA -0.04 0.08 0.15 -0.75 4.34 3.78 3n7oA1 ALA 220 HB3 -0.73 0.05 -0.14 -0.04 1.41 0.55 3n7oA1 LYS 221 H 0.01 -0.12 -0.54 -0.55 8.42 7.22 3n7oA1 LYS 221 HA -0.02 0.21 0.62 -0.75 4.32 4.37 3n7oA1 LYS 221 HB2 -0.01 -0.15 0.07 -0.04 1.87 1.74 3n7oA1 LYS 221 HB3 -0.02 0.15 0.03 -0.04 1.79 1.91 3n7oA1 LYS 221 HG2 -0.03 0.06 -0.02 -0.04 1.46 1.43 3n7oA1 LYS 221 HG3 -0.02 0.00 -0.11 -0.04 1.46 1.29 3n7oA1 LYS 221 HD2 -0.03 -0.10 -0.01 -0.04 1.69 1.51 3n7oA1 LYS 221 HD3 -0.04 0.05 0.00 -0.04 1.68 1.65 3n7oA1 LYS 221 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.94 3n7oA1 LYS 221 HE3 -0.02 0.01 0.00 -0.04 2.99 2.93 3n7oA1 PRO 224 HA 0.10 -0.04 0.24 -0.51 4.44 4.23 3n7oA1 PRO 224 HB2 0.03 0.03 -0.45 -0.04 2.28 1.85 3n7oA1 PRO 224 HB3 0.06 -0.08 0.06 -0.04 2.02 2.02 3n7oA1 PRO 224 HG2 0.01 0.28 -0.01 -0.04 2.03 2.26 3n7oA1 PRO 224 HG3 0.01 0.17 -0.21 -0.04 2.03 1.97 3n7oA1 PRO 224 HD2 -0.00 0.07 0.23 -0.04 3.68 3.93 3n7oA1 PRO 224 HD3 -0.01 0.29 0.32 -0.04 3.65 4.20 3n7oA1 PRO 225 HA 0.08 0.10 0.37 -0.51 4.44 4.48 3n7oA1 PRO 225 HB2 0.07 -0.07 -0.11 -0.04 2.28 2.13 3n7oA1 PRO 225 HB3 0.03 0.14 -0.19 -0.04 2.02 1.95 3n7oA1 PRO 225 HG2 0.17 -0.05 -0.04 -0.04 2.03 2.06 3n7oA1 PRO 225 HG3 0.02 -0.04 -0.11 -0.04 2.03 1.85 3n7oA1 PRO 225 HD2 0.04 0.06 0.33 -0.04 3.68 4.07 3n7oA1 PRO 225 HD3 0.03 0.03 0.18 -0.04 3.65 3.85 3n7oA1 ALA 226 H 0.14 0.62 0.35 -0.55 8.40 8.97 3n7oA1 ALA 226 HA 0.03 0.13 0.98 -0.75 4.34 4.73 3n7oA1 ALA 226 HB3 0.16 0.03 0.05 -0.04 1.41 1.60 3n7oA1 VAL 227 H -0.39 0.81 0.43 -0.55 8.24 8.54 3n7oA1 VAL 227 HA 0.05 0.30 0.94 -0.75 4.13 4.66 3n7oA1 VAL 227 HB -1.39 -0.07 0.14 -0.04 2.12 0.75 3n7oA1 VAL 227 HG13 -0.09 0.00 -0.12 -0.04 0.97 0.72 3n7oA1 VAL 227 HG23 -0.93 0.01 -0.10 -0.04 0.95 -0.11 3n7oA1 PHE 228 H 0.28 0.67 0.39 -0.55 8.34 9.13 3n7oA1 PHE 228 HA -0.01 0.14 1.07 -0.75 4.62 5.06 3n7oA1 PHE 228 HB2 0.02 -0.04 -0.05 -0.04 3.15 3.04 3n7oA1 PHE 228 HB3 0.03 -0.02 -0.10 -0.04 3.06 2.93 3n7oA1 PHE 228 HD2 -0.01 -0.06 -0.59 -0.04 7.28 6.58 3n7oA1 PHE 228 HE2 0.00 0.05 -0.26 -0.04 7.38 7.14 3n7oA1 PHE 228 HZ 0.02 -0.01 -0.19 -0.04 7.32 7.10 3n7oA1 THR 229 H 0.11 0.62 0.32 -0.55 8.28 8.78 3n7oA1 THR 229 HA 0.05 0.14 0.77 -0.75 4.39 4.60 3n7oA1 THR 229 HB 0.08 -0.07 0.12 -0.04 4.32 4.41 3n7oA1 THR 229 HG23 -0.10 0.00 -0.17 -0.04 1.22 0.92 3n7oA1 ARG 230 H 0.11 0.79 0.35 -0.55 8.46 9.15 3n7oA1 ARG 230 HA 0.13 0.16 0.70 -0.75 4.34 4.57 3n7oA1 ARG 230 HB2 0.03 0.00 -0.36 -0.04 1.90 1.53 3n7oA1 ARG 230 HB3 0.05 0.05 -0.09 -0.04 1.80 1.78 3n7oA1 ARG 230 HG2 0.12 -0.26 -0.23 -0.04 1.67 1.25 3n7oA1 ARG 230 HG3 0.07 0.06 -0.03 -0.04 1.67 1.73 3n7oA1 ARG 230 HD2 0.03 0.14 -0.01 -0.04 3.22 3.34 3n7oA1 ARG 230 HD3 0.07 -0.06 -0.02 -0.04 3.22 3.16 3n7oA1 ILE 231 H 0.18 0.66 0.19 -0.55 8.25 8.74 3n7oA1 ILE 231 HA 0.33 0.02 0.06 -0.75 4.18 3.84 3n7oA1 ILE 231 HB 0.23 0.11 -0.11 -0.04 1.89 2.08 3n7oA1 ILE 231 HG12 0.34 -0.03 -0.24 -0.04 1.49 1.52 3n7oA1 ILE 231 HG13 0.24 -0.02 -0.38 -0.04 1.21 1.01 3n7oA1 ILE 231 HG23 0.46 0.00 -0.22 -0.04 0.93 1.13 3n7oA1 ILE 231 HD13 0.30 0.01 -0.37 -0.04 0.88 0.77 3n7oA1 SER 232 H 0.16 0.18 -0.08 -0.55 8.46 8.18 3n7oA1 SER 232 HA 0.11 0.07 0.27 -0.75 4.49 4.18 3n7oA1 SER 232 HB2 0.07 0.01 0.05 -0.04 3.95 4.03 3n7oA1 SER 232 HB3 0.10 0.05 0.10 -0.04 3.93 4.14 3n7oA1 HIS 233 H 0.17 0.23 -0.38 -0.55 8.41 7.88 3n7oA1 HIS 233 HA -0.11 0.02 0.39 -0.75 4.63 4.18 3n7oA1 HIS 233 HB2 -0.14 0.13 0.18 -0.04 3.26 3.39 3n7oA1 HIS 233 HB3 -0.32 0.13 0.11 -0.04 3.20 3.08 3n7oA1 HIS 233 HD2 -1.65 -0.04 -0.13 -0.04 6.97 5.11 3n7oA1 HIS 233 HE1 -0.15 -0.04 -0.01 -0.04 7.75 7.50 3n7oA1 TYR 234 H 0.25 0.62 -0.29 -0.55 8.29 8.32 3n7oA1 TYR 234 HA 0.11 0.10 0.72 -0.75 4.56 4.73 3n7oA1 TYR 234 HB2 0.20 0.14 0.02 -0.04 3.06 3.37 3n7oA1 TYR 234 HB3 0.33 -0.11 0.09 -0.04 2.98 3.25 3n7oA1 TYR 234 HD2 0.03 0.14 -0.02 -0.04 7.15 7.25 3n7oA1 TYR 234 HE2 -0.32 0.05 0.04 -0.04 6.85 6.58 3n7oA1 GLN 235 H 0.06 0.45 -0.18 -0.55 8.47 8.25 3n7oA1 GLN 235 HA -0.09 0.00 0.38 -0.75 4.36 3.90 3n7oA1 GLN 235 HB2 -0.04 0.14 0.14 -0.04 2.15 2.35 3n7oA1 GLN 235 HB3 -0.15 -0.04 0.02 -0.04 2.02 1.81 3n7oA1 GLN 235 HG2 -0.39 -0.05 -0.01 -0.04 2.40 1.91 3n7oA1 GLN 235 HG3 0.03 0.10 -0.09 -0.04 2.39 2.38 3n7oA1 GLN 235 HE21 0.04 0.34 0.05 -0.04 6.97 7.36 3n7oA1 GLN 235 HE22 -0.13 -0.09 0.01 -0.04 7.69 7.44 3n7oA1 PRO 236 HA -0.05 0.07 0.47 -0.51 4.44 4.42 3n7oA1 PRO 236 HB2 0.00 0.02 -0.00 -0.04 2.28 2.27 3n7oA1 PRO 236 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 3n7oA1 PRO 236 HG2 -0.08 0.07 0.05 -0.04 2.03 2.03 3n7oA1 PRO 236 HG3 -0.05 0.03 0.03 -0.04 2.03 2.00 3n7oA1 PRO 236 HD2 -0.05 0.21 -0.12 -0.04 3.68 3.67 3n7oA1 PRO 236 HD3 -0.04 0.17 0.08 -0.04 3.65 3.82 3n7oA1 TRP 237 H 0.26 0.20 -0.27 -0.55 7.97 7.61 3n7oA1 TRP 237 HA -0.04 0.04 0.55 -0.75 4.62 4.42 3n7oA1 TRP 237 HB2 0.12 -0.01 0.10 -0.04 3.23 3.39 3n7oA1 TRP 237 HB3 0.20 0.12 0.14 -0.04 3.23 3.66 3n7oA1 TRP 237 HD1 -0.10 -0.00 0.03 -0.04 7.22 7.11 3n7oA1 TRP 237 HE1 -0.14 0.05 -0.01 -0.04 10.20 10.06 3n7oA1 TRP 237 HE3 0.16 0.07 -0.10 -0.04 7.59 7.68 3n7oA1 TRP 237 HZ2 0.05 0.11 -0.34 -0.04 7.44 7.22 3n7oA1 TRP 237 HZ3 0.06 -0.03 -0.20 -0.04 7.13 6.92 3n7oA1 TRP 237 HH2 0.09 0.08 -0.03 -0.04 7.19 7.29 3n7oA1 ILE 238 H 0.19 0.65 0.00 -0.55 8.25 8.55 3n7oA1 ILE 238 HA -0.60 -0.01 0.43 -0.75 4.18 3.24 3n7oA1 ILE 238 HB -0.21 0.12 0.15 -0.04 1.89 1.91 3n7oA1 ILE 238 HG12 0.10 -0.05 -0.03 -0.04 1.49 1.47 3n7oA1 ILE 238 HG13 0.37 0.06 0.01 -0.04 1.21 1.61 3n7oA1 ILE 238 HG23 -0.27 -0.01 -0.14 -0.04 0.93 0.47 3n7oA1 ILE 238 HD13 0.10 -0.01 -0.12 -0.04 0.88 0.81 3n7oA1 ASN 239 H -0.19 0.65 -0.18 -0.55 8.53 8.28 3n7oA1 ASN 239 HA -0.24 -0.00 0.39 -0.75 4.76 4.14 3n7oA1 ASN 239 HB2 -0.13 0.09 0.13 -0.04 2.88 2.93 3n7oA1 ASN 239 HB3 -0.14 -0.05 -0.00 -0.04 2.79 2.56 3n7oA1 ASN 239 HD21 -0.13 -0.02 -0.05 -0.04 7.03 6.79 3n7oA1 ASN 239 HD22 -0.10 -0.04 -0.07 -0.04 7.74 7.49 3n7oA1 GLN 240 H -0.22 0.50 -0.18 -0.55 8.47 8.02 3n7oA1 GLN 240 HA -0.17 -0.00 0.46 -0.75 4.36 3.90 3n7oA1 GLN 240 HB2 -0.10 0.01 0.14 -0.04 2.15 2.16 3n7oA1 GLN 240 HB3 -0.28 0.12 0.22 -0.04 2.02 2.04 3n7oA1 GLN 240 HG2 -0.18 0.02 -0.25 -0.04 2.40 1.94 3n7oA1 GLN 240 HG3 -0.10 -0.04 0.01 -0.04 2.39 2.23 3n7oA1 GLN 240 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 3n7oA1 GLN 240 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.60 3n7oA1 ILE 241 H -0.67 0.60 -0.08 -0.55 8.25 7.55 3n7oA1 ILE 241 HA -0.51 0.03 0.38 -0.75 4.18 3.32 3n7oA1 ILE 241 HB -0.91 0.08 0.11 -0.04 1.89 1.13 3n7oA1 ILE 241 HG12 -1.59 0.20 0.05 -0.04 1.49 0.11 3n7oA1 ILE 241 HG13 -1.59 -0.05 -0.04 -0.04 1.21 -0.52 3n7oA1 ILE 241 HG23 -1.03 -0.02 -0.18 -0.04 0.93 -0.34 3n7oA1 ILE 241 HD13 -0.38 -0.01 -0.05 -0.04 0.88 0.39 3n7oA1 LEU 242 H -0.51 0.62 -0.08 -0.55 8.37 7.85 3n7oA1 LEU 242 HA -0.64 0.01 0.36 -0.75 4.35 3.32 3n7oA1 LEU 242 HB2 -0.31 0.08 0.11 -0.04 1.64 1.47 3n7oA1 LEU 242 HB3 -0.30 -0.06 -0.01 -0.04 1.64 1.23 3n7oA1 LEU 242 HG -0.52 0.21 0.04 -0.04 1.64 1.32 3n7oA1 LEU 242 HD13 -0.20 -0.02 -0.09 -0.04 0.93 0.57 3n7oA1 LEU 242 HD23 -1.02 -0.03 -0.07 -0.04 0.89 -0.28 3n7oA1 GLN 243 H -0.25 0.59 -0.25 -0.55 8.47 8.01 3n7oA1 GLN 243 HA -0.12 -0.00 0.34 -0.75 4.36 3.82 3n7oA1 GLN 243 HB2 -0.14 0.13 0.13 -0.04 2.15 2.23 3n7oA1 GLN 243 HB3 -0.12 0.05 0.04 -0.04 2.02 1.95 3n7oA1 GLN 243 HG2 -0.07 -0.05 0.01 -0.04 2.40 2.25 3n7oA1 GLN 243 HG3 -0.07 -0.02 0.05 -0.04 2.39 2.31 3n7oA1 GLN 243 HE21 -0.05 -0.03 0.02 -0.04 6.97 6.87 3n7oA1 GLN 243 HE22 -0.05 -0.00 0.07 -0.04 7.69 7.67 3n7oA1 ALA 244 H -0.20 0.38 -0.41 -0.55 8.40 7.62 3n7oA1 ALA 244 HA -0.07 0.08 0.71 -0.75 4.34 4.30 3n7oA1 ALA 244 HB3 -0.11 -0.01 0.09 -0.04 1.41 1.34 3n7oA1 ASN 245 H -0.12 0.39 -0.55 -0.55 8.53 7.70 3n7oA1 ASN 245 HA 0.03 0.19 0.77 -0.75 4.76 4.99 3n7oA1 ASN 245 HB2 -0.07 0.11 0.04 -0.04 2.88 2.92 3n7oA1 ASN 245 HB3 0.23 -0.08 0.03 -0.04 2.79 2.93 3n7oA1 ASN 245 HD21 -0.35 -0.10 -0.14 -0.04 7.03 6.40 3n7oA1 ASN 245 HD22 -0.35 0.51 -0.11 -0.04 7.74 7.75