============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 2 1.000 10.142 79.498 21.071 -99.200 -91.000 TRP 5 1.040 1.358 79.947 19.167 -99.200 -91.000 TRP6 5 1.020 0.350 77.854 18.741 -99.200 -91.000 TYR 6 0.840 6.068 79.355 11.766 -99.200 -91.000 TYR 10 0.840 2.685 73.709 11.867 -99.200 -91.000 PHE 14 1.000 12.348 73.212 18.963 -99.200 -91.000 TYR 21 0.840 20.799 88.152 27.321 -99.200 -91.000 TYR 27 0.840 18.537 98.150 14.567 -99.200 -91.000 TYR 33 0.840 12.961 80.628 25.253 -99.200 -91.000 PHE 38 1.000 15.081 68.973 18.646 -99.200 -91.000 TYR 58 0.840 18.876 79.351 7.707 -99.200 -91.000 HIS 59 0.900 23.332 78.629 10.114 -99.200 -91.000 HIS 64 0.900 28.317 74.394 2.539 -99.200 -91.000 HIS 70 0.900 30.901 82.147 -8.750 -99.200 -91.000 HIS 93 0.900 32.183 76.180 -0.376 -99.200 -91.000 HIS 130 0.900 38.409 84.609 9.852 -99.200 -91.000 PHE 141 1.000 17.354 99.426 0.408 -99.200 -91.000 PHE 143 1.000 28.515 96.327 2.547 -99.200 -91.000 PHE 150 1.000 30.314 92.115 -2.103 -99.200 -91.000 PHE 163 1.000 12.931 88.465 1.948 -99.200 -91.000 PHE 167 1.000 18.516 93.288 -1.045 -99.200 -91.000 TYR 168 0.840 15.006 90.425 -4.484 -99.200 -91.000 TYR 170 0.840 20.006 100.169 -4.984 -99.200 -91.000 TYR 172 0.840 21.756 91.376 -13.106 -99.200 -91.000 TYR 181 0.840 19.839 87.684 -3.091 -99.200 -91.000 TYR 189 0.840 3.246 72.549 2.902 -99.200 -91.000 PHE 191 1.000 6.382 83.008 7.583 -99.200 -91.000 TYR 199 0.840 10.195 82.353 -9.142 -99.200 -91.000 PHE 206 1.000 18.870 88.390 -8.950 -99.200 -91.000 TYR 210 0.840 18.090 77.832 -11.432 -99.200 -91.000 TYR 211 0.840 10.730 76.579 -8.074 -99.200 -91.000 TYR 212 0.840 17.753 76.022 -2.360 -99.200 -91.000 PHE 214 1.000 17.895 70.267 3.676 -99.200 -91.000 TYR 219 0.840 14.403 78.476 10.546 -99.200 -91.000 TRP 223 1.040 12.758 79.067 5.852 -99.200 -91.000 TRP6 223 1.020 11.018 79.518 7.386 -99.200 -91.000 PHE 225 1.000 16.797 77.689 2.287 -99.200 -91.000 PHE 235 1.000 20.916 76.688 -7.029 -99.200 -91.000 TYR 250 0.840 21.173 68.228 9.444 -99.200 -91.000 TYR 251 0.840 23.593 70.694 -0.856 -99.200 -91.000 HIS 256 0.900 22.352 70.924 -6.483 -99.200 -91.000 PHE 260 1.000 17.162 72.516 -7.860 -99.200 -91.000 TYR 265 0.840 0.018 74.735 -2.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mjfA1 ALA 3 HA 0.05 -0.08 0.36 -0.75 4.34 3.92 1mjfA1 ALA 3 HB3 -0.01 -0.02 -0.08 -0.04 1.41 1.27 1mjfA1 PHE 4 H 0.11 0.49 0.22 -0.55 8.34 8.61 1mjfA1 PHE 4 HA -0.18 0.17 0.85 -0.75 4.62 4.70 1mjfA1 PHE 4 HB2 -0.76 -0.00 -0.00 -0.04 3.15 2.35 1mjfA1 PHE 4 HB3 -0.26 -0.03 0.09 -0.04 3.06 2.81 1mjfA1 PHE 4 HD2 -0.31 -0.04 -0.21 -0.04 7.28 6.68 1mjfA1 PHE 4 HE2 -0.01 -0.05 -0.16 -0.04 7.38 7.12 1mjfA1 PHE 4 HZ -0.05 0.05 -0.26 -0.04 7.32 7.01 1mjfA1 ILE 5 H -0.81 0.26 0.11 -0.55 8.25 7.26 1mjfA1 ILE 5 HA -0.53 0.31 0.86 -0.75 4.18 4.07 1mjfA1 ILE 5 HB -0.65 -0.01 -0.03 -0.04 1.89 1.16 1mjfA1 ILE 5 HG12 -0.37 0.01 -0.26 -0.04 1.49 0.84 1mjfA1 ILE 5 HG13 -0.26 -0.03 -0.56 -0.04 1.21 0.32 1mjfA1 ILE 5 HG23 -1.61 -0.02 -0.36 -0.04 0.93 -1.09 1mjfA1 ILE 5 HD13 -0.17 0.00 -0.15 -0.04 0.88 0.52 1mjfA1 GLU 6 H -0.36 0.55 0.25 -0.55 8.60 8.49 1mjfA1 GLU 6 HA -0.36 0.22 1.00 -0.75 4.29 4.40 1mjfA1 GLU 6 HB2 0.10 0.03 0.20 -0.04 2.09 2.38 1mjfA1 GLU 6 HB3 0.07 -0.06 0.24 -0.04 1.99 2.20 1mjfA1 GLU 6 HG2 -0.47 -0.00 -0.35 -0.04 2.34 1.48 1mjfA1 GLU 6 HG3 -0.17 0.14 0.09 -0.04 2.34 2.37 1mjfA1 TRP 7 H -0.02 0.20 0.10 -0.55 7.97 7.70 1mjfA1 TRP 7 HA 0.06 0.22 0.82 -0.75 4.62 4.96 1mjfA1 TRP 7 HB2 -0.04 -0.03 0.09 -0.04 3.23 3.21 1mjfA1 TRP 7 HB3 0.01 0.05 -0.03 -0.04 3.23 3.22 1mjfA1 TRP 7 HD1 -0.09 0.01 -0.03 -0.04 7.22 7.07 1mjfA1 TRP 7 HE1 -0.09 0.01 -0.08 -0.04 10.20 10.00 1mjfA1 TRP 7 HE3 0.01 0.11 -0.52 -0.04 7.59 7.14 1mjfA1 TRP 7 HZ2 -0.07 -0.00 -0.09 -0.04 7.44 7.24 1mjfA1 TRP 7 HZ3 -0.08 0.15 -0.22 -0.04 7.13 6.94 1mjfA1 TRP 7 HH2 -0.07 0.00 -0.08 -0.04 7.19 7.00 1mjfA1 TYR 8 H 0.58 0.72 0.33 -0.55 8.29 9.37 1mjfA1 TYR 8 HA 0.25 0.13 0.78 -0.75 4.56 4.97 1mjfA1 TYR 8 HB2 0.27 0.08 0.07 -0.04 3.06 3.44 1mjfA1 TYR 8 HB3 0.13 0.02 0.12 -0.04 2.98 3.21 1mjfA1 TYR 8 HD2 -0.12 0.09 -0.05 -0.04 7.15 7.03 1mjfA1 TYR 8 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.80 1mjfA1 PRO 9 HA 0.15 -0.00 0.54 -0.51 4.44 4.62 1mjfA1 PRO 9 HB2 0.18 0.06 0.13 -0.04 2.28 2.61 1mjfA1 PRO 9 HB3 0.13 0.02 0.16 -0.04 2.02 2.29 1mjfA1 PRO 9 HG2 0.39 0.23 0.19 -0.04 2.03 2.80 1mjfA1 PRO 9 HG3 0.22 0.02 0.15 -0.04 2.03 2.38 1mjfA1 PRO 9 HD2 0.50 0.04 0.21 -0.04 3.68 4.39 1mjfA1 PRO 9 HD3 0.46 0.14 0.22 -0.04 3.65 4.42 1mjfA1 ARG 10 H 0.08 0.13 0.21 -0.55 8.46 8.34 1mjfA1 ARG 10 HA 0.05 0.03 0.34 -0.75 4.34 3.99 1mjfA1 ARG 10 HB2 0.09 0.16 0.08 -0.04 1.90 2.19 1mjfA1 ARG 10 HB3 0.05 0.01 0.17 -0.04 1.80 1.99 1mjfA1 ARG 10 HG2 0.04 -0.01 0.01 -0.04 1.67 1.67 1mjfA1 ARG 10 HG3 0.07 -0.05 -0.36 -0.04 1.67 1.30 1mjfA1 ARG 10 HD2 0.02 0.01 0.01 -0.04 3.22 3.21 1mjfA1 ARG 10 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 1mjfA1 GLY 11 H 0.14 0.25 -0.22 -0.55 8.43 8.05 1mjfA1 GLY 11 HA2 0.05 0.01 0.26 -0.51 4.01 3.82 1mjfA1 GLY 11 HA3 -0.01 0.04 0.37 -0.51 4.01 3.90 1mjfA1 TYR 12 H 0.37 0.24 -0.25 -0.55 8.29 8.10 1mjfA1 TYR 12 HA 0.20 0.15 0.79 -0.75 4.56 4.95 1mjfA1 TYR 12 HB2 0.07 0.07 0.00 -0.04 3.06 3.16 1mjfA1 TYR 12 HB3 0.10 -0.05 0.01 -0.04 2.98 2.99 1mjfA1 TYR 12 HD2 -0.08 -0.02 -0.13 -0.04 7.15 6.87 1mjfA1 TYR 12 HE2 -0.09 -0.04 -0.05 -0.04 6.85 6.63 1mjfA1 GLY 13 H -0.74 0.23 0.15 -0.55 8.43 7.53 1mjfA1 GLY 13 HA2 -0.24 0.34 1.02 -0.51 4.01 4.62 1mjfA1 GLY 13 HA3 -0.97 0.01 0.14 -0.51 4.01 2.68 1mjfA1 VAL 14 H -0.15 0.55 0.26 -0.55 8.24 8.36 1mjfA1 VAL 14 HA -0.26 0.14 0.87 -0.75 4.13 4.12 1mjfA1 VAL 14 HB 0.14 -0.03 0.13 -0.04 2.12 2.32 1mjfA1 VAL 14 HG13 -0.10 0.02 -0.26 -0.04 0.97 0.59 1mjfA1 VAL 14 HG23 0.13 -0.01 -0.26 -0.04 0.95 0.76 1mjfA1 ALA 15 H -0.39 0.22 0.13 -0.55 8.40 7.81 1mjfA1 ALA 15 HA -0.21 0.36 1.05 -0.75 4.34 4.78 1mjfA1 ALA 15 HB3 -0.26 -0.00 -0.09 -0.04 1.41 1.01 1mjfA1 PHE 16 H 0.12 0.72 0.30 -0.55 8.34 8.92 1mjfA1 PHE 16 HA -0.05 0.12 0.81 -0.75 4.62 4.75 1mjfA1 PHE 16 HB2 -0.04 -0.03 0.05 -0.04 3.15 3.10 1mjfA1 PHE 16 HB3 -0.03 0.01 -0.02 -0.04 3.06 2.99 1mjfA1 PHE 16 HD2 -0.12 -0.02 -0.11 -0.04 7.28 7.00 1mjfA1 PHE 16 HE2 -1.00 0.05 -0.09 -0.04 7.38 6.30 1mjfA1 PHE 16 HZ -0.37 -0.09 -0.08 -0.04 7.32 6.74 1mjfA1 LYS 17 H 0.11 0.13 0.12 -0.55 8.42 8.23 1mjfA1 LYS 17 HA 0.07 0.16 0.69 -0.75 4.32 4.48 1mjfA1 LYS 17 HB2 0.11 -0.11 0.14 -0.04 1.87 1.97 1mjfA1 LYS 17 HB3 0.07 0.11 0.04 -0.04 1.79 1.97 1mjfA1 LYS 17 HG2 0.04 0.08 0.05 -0.04 1.46 1.59 1mjfA1 LYS 17 HG3 0.04 -0.04 0.06 -0.04 1.46 1.48 1mjfA1 LYS 17 HD2 0.06 -0.03 0.02 -0.04 1.69 1.70 1mjfA1 LYS 17 HD3 0.05 0.04 0.02 -0.04 1.68 1.74 1mjfA1 LYS 17 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 1mjfA1 LYS 17 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1mjfA1 ILE 18 H 0.08 0.34 0.21 -0.55 8.25 8.34 1mjfA1 ILE 18 HA 0.09 -0.03 1.08 -0.75 4.18 4.58 1mjfA1 ILE 18 HB 0.15 0.02 -0.05 -0.04 1.89 1.97 1mjfA1 ILE 18 HG12 0.08 -0.01 -0.06 -0.04 1.49 1.46 1mjfA1 ILE 18 HG13 0.10 0.06 -0.02 -0.04 1.21 1.31 1mjfA1 ILE 18 HG23 -0.00 0.01 -0.23 -0.04 0.93 0.66 1mjfA1 ILE 18 HD13 0.21 -0.01 -0.22 -0.04 0.88 0.82 1mjfA1 LYS 19 H 0.08 0.43 0.18 -0.55 8.42 8.55 1mjfA1 LYS 19 HA 0.06 0.12 0.75 -0.75 4.32 4.49 1mjfA1 LYS 19 HB2 0.05 0.05 -0.01 -0.04 1.87 1.92 1mjfA1 LYS 19 HB3 0.04 -0.01 -0.05 -0.04 1.79 1.73 1mjfA1 LYS 19 HG2 0.04 -0.00 -0.03 -0.04 1.46 1.43 1mjfA1 LYS 19 HG3 0.05 -0.05 -0.29 -0.04 1.46 1.13 1mjfA1 LYS 19 HD2 0.03 0.05 -0.01 -0.04 1.69 1.71 1mjfA1 LYS 19 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.60 1mjfA1 LYS 20 H 0.10 0.35 0.17 -0.55 8.42 8.48 1mjfA1 LYS 20 HA 0.08 0.11 0.53 -0.75 4.32 4.28 1mjfA1 LYS 20 HB2 0.04 0.06 -0.44 -0.04 1.87 1.49 1mjfA1 LYS 20 HB3 0.04 -0.10 -0.14 -0.04 1.79 1.54 1mjfA1 LYS 20 HG2 0.02 -0.03 -0.06 -0.04 1.46 1.35 1mjfA1 LYS 20 HG3 0.03 0.12 0.04 -0.04 1.46 1.61 1mjfA1 LYS 20 HD2 0.04 0.12 0.21 -0.04 1.69 2.02 1mjfA1 LYS 20 HD3 0.03 -0.02 0.03 -0.04 1.68 1.68 1mjfA1 LYS 20 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1mjfA1 LYS 20 HE3 0.02 -0.00 0.07 -0.04 2.99 3.04 1mjfA1 LYS 21 H 0.07 0.20 0.14 -0.55 8.42 8.27 1mjfA1 LYS 21 HA -0.21 0.08 0.98 -0.75 4.32 4.42 1mjfA1 LYS 21 HB2 0.03 0.01 0.12 -0.04 1.87 1.99 1mjfA1 LYS 21 HB3 -0.04 0.02 0.14 -0.04 1.79 1.87 1mjfA1 LYS 21 HG2 -0.26 -0.05 -0.07 -0.04 1.46 1.03 1mjfA1 LYS 21 HG3 -0.83 -0.00 0.07 -0.04 1.46 0.66 1mjfA1 LYS 21 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1mjfA1 LYS 21 HD3 -0.09 -0.01 -0.08 -0.04 1.68 1.45 1mjfA1 LYS 21 HE2 -0.17 0.05 0.00 -0.04 2.99 2.82 1mjfA1 LYS 21 HE3 -0.15 -0.02 -0.01 -0.04 2.99 2.76 1mjfA1 ILE 22 H -0.14 0.55 0.33 -0.55 8.25 8.44 1mjfA1 ILE 22 HA -0.00 0.24 0.92 -0.75 4.18 4.58 1mjfA1 ILE 22 HB 0.01 0.02 0.06 -0.04 1.89 1.94 1mjfA1 ILE 22 HG12 -0.03 -0.05 -0.32 -0.04 1.49 1.06 1mjfA1 ILE 22 HG13 0.01 -0.00 -0.29 -0.04 1.21 0.89 1mjfA1 ILE 22 HG23 0.01 0.02 -0.27 -0.04 0.93 0.64 1mjfA1 ILE 22 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 1mjfA1 TYR 23 H -0.08 0.27 0.26 -0.55 8.29 8.19 1mjfA1 TYR 23 HA -0.06 0.14 0.47 -0.75 4.56 4.35 1mjfA1 TYR 23 HB2 -0.06 0.17 -0.20 -0.04 3.06 2.93 1mjfA1 TYR 23 HB3 -0.08 -0.15 -0.04 -0.04 2.98 2.67 1mjfA1 TYR 23 HD2 -0.04 0.02 -0.08 -0.04 7.15 7.01 1mjfA1 TYR 23 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.70 1mjfA1 GLU 24 H -0.78 0.31 0.16 -0.55 8.60 7.75 1mjfA1 GLU 24 HA -0.22 0.30 0.61 -0.75 4.29 4.23 1mjfA1 GLU 24 HB2 -0.16 0.06 0.06 -0.04 2.09 2.01 1mjfA1 GLU 24 HB3 -0.19 -0.01 0.05 -0.04 1.99 1.80 1mjfA1 GLU 24 HG2 -0.12 -0.06 -0.23 -0.04 2.34 1.89 1mjfA1 GLU 24 HG3 -0.08 0.03 0.03 -0.04 2.34 2.28 1mjfA1 LYS 25 H -0.14 0.58 0.31 -0.55 8.42 8.62 1mjfA1 LYS 25 HA -0.15 0.15 0.57 -0.75 4.32 4.13 1mjfA1 LYS 25 HB2 -0.20 0.07 -0.13 -0.04 1.87 1.56 1mjfA1 LYS 25 HB3 0.07 -0.11 0.02 -0.04 1.79 1.72 1mjfA1 LYS 25 HG2 -0.01 0.08 -0.18 -0.04 1.46 1.32 1mjfA1 LYS 25 HG3 -0.03 0.08 0.07 -0.04 1.46 1.53 1mjfA1 LYS 25 HD2 0.12 0.04 -0.04 -0.04 1.69 1.77 1mjfA1 LYS 25 HD3 0.11 -0.12 -0.10 -0.04 1.68 1.53 1mjfA1 LYS 25 HE2 0.03 -0.05 -0.14 -0.04 2.99 2.79 1mjfA1 LYS 25 HE3 0.02 0.09 -0.03 -0.04 2.99 3.03 1mjfA1 LEU 26 H -0.05 0.23 0.12 -0.55 8.37 8.13 1mjfA1 LEU 26 HA -0.00 0.04 0.92 -0.75 4.35 4.56 1mjfA1 LEU 26 HB2 -0.02 -0.02 0.10 -0.04 1.64 1.66 1mjfA1 LEU 26 HB3 -0.02 0.02 0.19 -0.04 1.64 1.79 1mjfA1 LEU 26 HG -0.02 0.18 -0.19 -0.04 1.64 1.57 1mjfA1 LEU 26 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.71 1mjfA1 LEU 26 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.81 1mjfA1 SER 27 H 0.03 0.53 0.28 -0.55 8.46 8.75 1mjfA1 SER 27 HA 0.02 0.18 0.66 -0.75 4.49 4.59 1mjfA1 SER 27 HB2 0.07 -0.11 0.20 -0.04 3.95 4.07 1mjfA1 SER 27 HB3 0.07 0.07 0.10 -0.04 3.93 4.12 1mjfA1 LYS 28 H -0.02 0.09 0.17 -0.55 8.42 8.10 1mjfA1 LYS 28 HA -0.17 0.18 0.43 -0.75 4.32 4.00 1mjfA1 LYS 28 HB2 -0.14 0.03 0.15 -0.04 1.87 1.87 1mjfA1 LYS 28 HB3 -0.33 -0.09 0.11 -0.04 1.79 1.44 1mjfA1 LYS 28 HG2 -0.93 0.01 -0.05 -0.04 1.46 0.46 1mjfA1 LYS 28 HG3 -0.29 0.06 0.11 -0.04 1.46 1.29 1mjfA1 LYS 28 HD2 -0.11 0.03 0.04 -0.04 1.69 1.61 1mjfA1 LYS 28 HD3 -0.12 -0.05 0.04 -0.04 1.68 1.51 1mjfA1 LYS 28 HE2 -0.26 -0.02 -0.01 -0.04 2.99 2.66 1mjfA1 LYS 28 HE3 -0.12 0.03 0.02 -0.04 2.99 2.88 1mjfA1 TYR 29 H 0.07 -0.15 -0.32 -0.55 8.29 7.34 1mjfA1 TYR 29 HA 0.00 0.31 0.91 -0.75 4.56 5.04 1mjfA1 TYR 29 HB2 0.01 -0.12 -0.02 -0.04 3.06 2.88 1mjfA1 TYR 29 HB3 0.01 0.04 0.02 -0.04 2.98 3.00 1mjfA1 TYR 29 HD2 0.01 -0.06 -0.03 -0.04 7.15 7.02 1mjfA1 TYR 29 HE2 0.01 0.04 -0.01 -0.04 6.85 6.84 1mjfA1 GLN 30 H 0.07 0.08 -0.02 -0.55 8.47 8.05 1mjfA1 GLN 30 HA 0.04 0.17 0.53 -0.75 4.36 4.36 1mjfA1 GLN 30 HB2 0.05 -0.02 0.04 -0.04 2.15 2.18 1mjfA1 GLN 30 HB3 0.07 0.25 -0.16 -0.04 2.02 2.14 1mjfA1 GLN 30 HG2 0.10 -0.19 -0.14 -0.04 2.40 2.13 1mjfA1 GLN 30 HG3 0.06 0.05 -0.27 -0.04 2.39 2.18 1mjfA1 GLN 30 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 1mjfA1 GLN 30 HE22 0.08 -0.13 -0.07 -0.04 7.69 7.54 1mjfA1 LYS 31 H 0.03 0.17 0.20 -0.55 8.42 8.27 1mjfA1 LYS 31 HA 0.02 0.17 0.87 -0.75 4.32 4.63 1mjfA1 LYS 31 HB2 0.02 0.07 0.13 -0.04 1.87 2.05 1mjfA1 LYS 31 HB3 0.04 -0.15 0.22 -0.04 1.79 1.86 1mjfA1 LYS 31 HG2 0.02 0.03 -0.30 -0.04 1.46 1.17 1mjfA1 LYS 31 HG3 -0.00 0.03 -0.07 -0.04 1.46 1.37 1mjfA1 LYS 31 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 1mjfA1 LYS 31 HD3 0.05 0.01 -0.09 -0.04 1.68 1.60 1mjfA1 LYS 31 HE2 0.00 0.03 -0.06 -0.04 2.99 2.92 1mjfA1 LYS 31 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 1mjfA1 ILE 32 H 0.02 0.77 0.44 -0.55 8.25 8.94 1mjfA1 ILE 32 HA 0.05 0.24 0.98 -0.75 4.18 4.69 1mjfA1 ILE 32 HB 0.11 -0.01 0.17 -0.04 1.89 2.12 1mjfA1 ILE 32 HG12 0.06 -0.02 -0.11 -0.04 1.49 1.38 1mjfA1 ILE 32 HG13 0.06 0.06 -0.07 -0.04 1.21 1.22 1mjfA1 ILE 32 HG23 0.10 0.00 -0.12 -0.04 0.93 0.87 1mjfA1 ILE 32 HD13 0.08 -0.02 -0.18 -0.04 0.88 0.73 1mjfA1 GLU 33 H 0.05 0.66 0.38 -0.55 8.60 9.15 1mjfA1 GLU 33 HA -0.04 0.27 0.86 -0.75 4.29 4.64 1mjfA1 GLU 33 HB2 0.12 -0.09 0.02 -0.04 2.09 2.10 1mjfA1 GLU 33 HB3 -0.16 0.07 0.04 -0.04 1.99 1.90 1mjfA1 GLU 33 HG2 -0.06 0.09 0.11 -0.04 2.34 2.43 1mjfA1 GLU 33 HG3 0.01 -0.10 -0.57 -0.04 2.34 1.65 1mjfA1 VAL 34 H -0.11 0.51 0.32 -0.55 8.24 8.40 1mjfA1 VAL 34 HA -0.01 0.40 1.13 -0.75 4.13 4.89 1mjfA1 VAL 34 HB 0.02 -0.06 0.02 -0.04 2.12 2.05 1mjfA1 VAL 34 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.78 1mjfA1 VAL 34 HG23 0.02 -0.02 -0.21 -0.04 0.95 0.70 1mjfA1 TYR 35 H 0.09 0.55 0.38 -0.55 8.29 8.76 1mjfA1 TYR 35 HA -0.01 0.16 1.12 -0.75 4.56 5.07 1mjfA1 TYR 35 HB2 -0.17 -0.09 0.05 -0.04 3.06 2.82 1mjfA1 TYR 35 HB3 -0.04 0.09 -0.08 -0.04 2.98 2.92 1mjfA1 TYR 35 HD2 -0.09 0.04 -0.18 -0.04 7.15 6.88 1mjfA1 TYR 35 HE2 0.08 0.01 -0.13 -0.04 6.85 6.77 1mjfA1 GLU 36 H 0.08 0.70 0.32 -0.55 8.60 9.16 1mjfA1 GLU 36 HA 0.03 0.11 0.86 -0.75 4.29 4.53 1mjfA1 GLU 36 HB2 0.03 0.02 0.10 -0.04 2.09 2.19 1mjfA1 GLU 36 HB3 0.05 -0.08 0.20 -0.04 1.99 2.12 1mjfA1 GLU 36 HG2 0.03 0.00 -0.03 -0.04 2.34 2.30 1mjfA1 GLU 36 HG3 0.03 0.19 -0.11 -0.04 2.34 2.42 1mjfA1 THR 37 H 0.01 0.68 0.20 -0.55 8.28 8.62 1mjfA1 THR 37 HA 0.07 0.08 0.87 -0.75 4.39 4.65 1mjfA1 THR 37 HB 0.11 0.09 0.16 -0.04 4.32 4.64 1mjfA1 THR 37 HG23 -0.23 0.03 -0.11 -0.04 1.22 0.88 1mjfA1 GLU 38 H 0.13 0.58 0.18 -0.55 8.60 8.95 1mjfA1 GLU 38 HA 0.06 0.13 0.43 -0.75 4.29 4.15 1mjfA1 GLU 38 HB2 0.12 -0.04 0.07 -0.04 2.09 2.21 1mjfA1 GLU 38 HB3 0.07 0.05 -0.02 -0.04 1.99 2.04 1mjfA1 GLU 38 HG2 0.08 -0.13 -0.50 -0.04 2.34 1.74 1mjfA1 GLU 38 HG3 0.07 -0.02 -0.22 -0.04 2.34 2.13 1mjfA1 GLY 39 H 0.22 0.00 0.01 -0.55 8.43 8.11 1mjfA1 GLY 39 HA2 -0.04 0.27 0.82 -0.51 4.01 4.55 1mjfA1 GLY 39 HA3 -0.02 0.04 0.23 -0.51 4.01 3.76 1mjfA1 PHE 40 H 0.21 0.02 -0.07 -0.55 8.34 7.95 1mjfA1 PHE 40 HA 0.01 0.30 0.90 -0.75 4.62 5.08 1mjfA1 PHE 40 HB2 -0.16 -0.05 0.01 -0.04 3.15 2.91 1mjfA1 PHE 40 HB3 -0.12 -0.01 0.13 -0.04 3.06 3.02 1mjfA1 PHE 40 HD2 0.17 0.01 -0.02 -0.04 7.28 7.40 1mjfA1 PHE 40 HE2 0.13 -0.01 -0.01 -0.04 7.38 7.45 1mjfA1 PHE 40 HZ 0.09 0.02 -0.01 -0.04 7.32 7.38 1mjfA1 GLY 41 H 0.02 0.19 -0.16 -0.55 8.43 7.93 1mjfA1 GLY 41 HA2 0.01 0.14 0.29 -0.51 4.01 3.94 1mjfA1 GLY 41 HA3 0.01 -0.01 0.53 -0.51 4.01 4.02 1mjfA1 ARG 42 H -0.02 0.12 0.28 -0.55 8.46 8.29 1mjfA1 ARG 42 HA -0.02 0.26 1.07 -0.75 4.34 4.89 1mjfA1 ARG 42 HB2 -0.02 -0.03 0.20 -0.04 1.90 2.01 1mjfA1 ARG 42 HB3 -0.02 0.02 0.03 -0.04 1.80 1.79 1mjfA1 ARG 42 HG2 -0.00 0.02 0.04 -0.04 1.67 1.69 1mjfA1 ARG 42 HG3 -0.01 -0.10 0.02 -0.04 1.67 1.54 1mjfA1 ARG 42 HD2 -0.02 0.16 0.13 -0.04 3.22 3.45 1mjfA1 ARG 42 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.11 1mjfA1 LEU 43 H -0.04 0.62 0.39 -0.55 8.37 8.79 1mjfA1 LEU 43 HA -0.18 0.32 1.07 -0.75 4.35 4.80 1mjfA1 LEU 43 HB2 -0.38 -0.01 -0.02 -0.04 1.64 1.19 1mjfA1 LEU 43 HB3 -0.22 -0.09 0.12 -0.04 1.64 1.41 1mjfA1 LEU 43 HG -0.38 0.13 -0.01 -0.04 1.64 1.34 1mjfA1 LEU 43 HD13 -0.82 -0.00 -0.12 -0.04 0.93 -0.05 1mjfA1 LEU 43 HD23 -0.64 -0.03 -0.42 -0.04 0.89 -0.24 1mjfA1 LEU 44 H -0.09 0.43 0.29 -0.55 8.37 8.45 1mjfA1 LEU 44 HA -0.01 0.28 1.05 -0.75 4.35 4.91 1mjfA1 LEU 44 HB2 -0.02 0.01 0.04 -0.04 1.64 1.63 1mjfA1 LEU 44 HB3 -0.03 -0.10 0.19 -0.04 1.64 1.65 1mjfA1 LEU 44 HG -0.00 -0.01 -0.28 -0.04 1.64 1.32 1mjfA1 LEU 44 HD13 0.01 0.04 -0.03 -0.04 0.93 0.92 1mjfA1 LEU 44 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.75 1mjfA1 ALA 45 H 0.03 0.80 0.33 -0.55 8.40 9.02 1mjfA1 ALA 45 HA 0.00 0.31 0.88 -0.75 4.34 4.78 1mjfA1 ALA 45 HB3 0.10 -0.02 -0.19 -0.04 1.41 1.25 1mjfA1 LEU 46 H 0.03 0.67 0.21 -0.55 8.37 8.74 1mjfA1 LEU 46 HA 0.05 0.36 0.99 -0.75 4.35 4.99 1mjfA1 LEU 46 HB2 0.02 0.04 0.14 -0.04 1.64 1.79 1mjfA1 LEU 46 HB3 0.03 -0.02 0.02 -0.04 1.64 1.64 1mjfA1 LEU 46 HG 0.01 -0.03 -0.26 -0.04 1.64 1.32 1mjfA1 LEU 46 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1mjfA1 LEU 46 HD23 0.04 0.03 -0.05 -0.04 0.89 0.87 1mjfA1 ASP 47 H 0.05 0.60 0.28 -0.55 8.40 8.78 1mjfA1 ASP 47 HA 0.05 0.01 0.38 -0.75 4.63 4.32 1mjfA1 ASP 47 HB2 0.03 0.13 0.09 -0.04 2.71 2.92 1mjfA1 ASP 47 HB3 0.02 0.07 0.27 -0.04 2.70 3.03 1mjfA1 GLY 48 H 0.11 0.06 -0.36 -0.55 8.43 7.70 1mjfA1 GLY 48 HA2 0.23 -0.01 0.17 -0.51 4.01 3.90 1mjfA1 GLY 48 HA3 0.09 0.13 0.33 -0.51 4.01 4.06 1mjfA1 THR 49 H 0.07 0.37 -0.54 -0.55 8.28 7.63 1mjfA1 THR 49 HA 0.05 0.17 0.94 -0.75 4.39 4.80 1mjfA1 THR 49 HB -0.04 0.00 0.06 -0.04 4.32 4.29 1mjfA1 THR 49 HG23 -0.00 0.05 -0.04 -0.04 1.22 1.19 1mjfA1 VAL 50 H 0.06 0.18 0.12 -0.55 8.24 8.05 1mjfA1 VAL 50 HA -0.05 0.06 0.42 -0.75 4.13 3.80 1mjfA1 VAL 50 HB 0.09 0.05 0.09 -0.04 2.12 2.32 1mjfA1 VAL 50 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.66 1mjfA1 VAL 50 HG23 0.16 0.01 -0.01 -0.04 0.95 1.07 1mjfA1 GLN 51 H -0.05 0.71 0.48 -0.55 8.47 9.06 1mjfA1 GLN 51 HA -0.10 0.14 0.83 -0.75 4.36 4.48 1mjfA1 GLN 51 HB2 -0.03 0.02 0.11 -0.04 2.15 2.22 1mjfA1 GLN 51 HB3 -0.03 -0.11 -0.01 -0.04 2.02 1.83 1mjfA1 GLN 51 HG2 -0.02 0.05 -0.06 -0.04 2.40 2.33 1mjfA1 GLN 51 HG3 -0.01 -0.11 -0.10 -0.04 2.39 2.13 1mjfA1 GLN 51 HE21 -0.07 -0.05 -0.08 -0.04 6.97 6.73 1mjfA1 GLN 51 HE22 -0.05 0.21 -0.24 -0.04 7.69 7.57 1mjfA1 LEU 52 H -0.06 0.32 0.29 -0.55 8.37 8.37 1mjfA1 LEU 52 HA -0.14 0.16 0.38 -0.75 4.35 3.99 1mjfA1 LEU 52 HB2 -0.03 0.04 0.04 -0.04 1.64 1.64 1mjfA1 LEU 52 HB3 -0.04 0.12 -0.09 -0.04 1.64 1.59 1mjfA1 LEU 52 HG -0.03 -0.12 -0.01 -0.04 1.64 1.44 1mjfA1 LEU 52 HD13 -0.01 0.02 -0.33 -0.04 0.93 0.57 1mjfA1 LEU 52 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.77 1mjfA1 VAL 53 H -0.12 0.25 0.09 -0.55 8.24 7.91 1mjfA1 VAL 53 HA -0.15 0.34 0.73 -0.75 4.13 4.30 1mjfA1 VAL 53 HB -0.09 0.27 0.00 -0.04 2.12 2.27 1mjfA1 VAL 53 HG13 -0.67 -0.02 -0.12 -0.04 0.97 0.11 1mjfA1 VAL 53 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.66 1mjfA1 THR 54 H -0.03 0.48 0.24 -0.55 8.28 8.42 1mjfA1 THR 54 HA 0.01 -0.02 0.32 -0.75 4.39 3.94 1mjfA1 THR 54 HB 0.01 0.06 0.12 -0.04 4.32 4.47 1mjfA1 THR 54 HG23 -0.01 0.09 0.11 -0.04 1.22 1.36 1mjfA1 LEU 55 H 0.04 0.46 -0.23 -0.55 8.37 8.10 1mjfA1 LEU 55 HA 0.05 0.14 0.84 -0.75 4.35 4.64 1mjfA1 LEU 55 HB2 0.03 -0.07 0.07 -0.04 1.64 1.63 1mjfA1 LEU 55 HB3 -0.01 0.07 0.06 -0.04 1.64 1.72 1mjfA1 LEU 55 HG 0.00 -0.12 -0.33 -0.04 1.64 1.16 1mjfA1 LEU 55 HD13 -0.06 0.02 -0.11 -0.04 0.93 0.74 1mjfA1 LEU 55 HD23 0.01 0.04 -0.09 -0.04 0.89 0.80 1mjfA1 GLY 56 H 0.07 0.14 -0.06 -0.55 8.43 8.03 1mjfA1 GLY 56 HA2 0.07 0.04 0.31 -0.51 4.01 3.91 1mjfA1 GLY 56 HA3 0.10 0.23 0.78 -0.51 4.01 4.61 1mjfA1 GLU 57 H 0.00 0.38 0.08 -0.55 8.60 8.52 1mjfA1 GLU 57 HA -0.14 0.09 0.40 -0.75 4.29 3.89 1mjfA1 GLU 57 HB2 0.14 -0.08 0.08 -0.04 2.09 2.19 1mjfA1 GLU 57 HB3 0.00 0.07 0.11 -0.04 1.99 2.13 1mjfA1 GLU 57 HG2 0.07 0.00 0.04 -0.04 2.34 2.41 1mjfA1 GLU 57 HG3 0.06 -0.03 0.16 -0.04 2.34 2.49 1mjfA1 ARG 58 H 0.01 0.13 -0.28 -0.55 8.46 7.77 1mjfA1 ARG 58 HA 0.09 0.02 0.54 -0.75 4.34 4.23 1mjfA1 ARG 58 HB2 0.23 0.04 0.04 -0.04 1.90 2.17 1mjfA1 ARG 58 HB3 0.25 -0.02 0.07 -0.04 1.80 2.06 1mjfA1 ARG 58 HG2 0.13 0.04 0.05 -0.04 1.67 1.85 1mjfA1 ARG 58 HG3 0.12 -0.06 0.03 -0.04 1.67 1.73 1mjfA1 ARG 58 HD2 0.15 0.01 0.01 -0.04 3.22 3.35 1mjfA1 ARG 58 HD3 0.15 0.02 0.00 -0.04 3.22 3.35 1mjfA1 SER 59 H -0.55 0.52 -0.19 -0.55 8.46 7.70 1mjfA1 SER 59 HA -0.35 0.04 0.51 -0.75 4.49 3.94 1mjfA1 SER 59 HB2 -0.03 0.22 0.20 -0.04 3.95 4.31 1mjfA1 SER 59 HB3 -1.05 -0.01 0.18 -0.04 3.93 3.02 1mjfA1 TYR 60 H -0.14 0.36 -0.34 -0.55 8.29 7.61 1mjfA1 TYR 60 HA -0.09 0.19 0.80 -0.75 4.56 4.70 1mjfA1 TYR 60 HB2 -0.53 -0.01 0.01 -0.04 3.06 2.49 1mjfA1 TYR 60 HB3 -0.55 0.07 0.19 -0.04 2.98 2.64 1mjfA1 TYR 60 HD2 -0.62 -0.03 -0.06 -0.04 7.15 6.39 1mjfA1 TYR 60 HE2 0.11 -0.06 -0.03 -0.04 6.85 6.83 1mjfA1 HIS 61 H -0.14 0.42 0.18 -0.55 8.41 8.33 1mjfA1 HIS 61 HA -0.26 0.03 0.27 -0.75 4.63 3.91 1mjfA1 HIS 61 HB2 -0.00 0.02 0.06 -0.04 3.26 3.29 1mjfA1 HIS 61 HB3 -0.05 0.09 -0.11 -0.04 3.20 3.09 1mjfA1 HIS 61 HD2 0.13 0.05 -0.12 -0.04 6.97 6.98 1mjfA1 HIS 61 HE1 0.05 -0.01 -0.05 -0.04 7.75 7.70 1mjfA1 GLU 62 H -0.04 0.40 -0.08 -0.55 8.60 8.33 1mjfA1 GLU 62 HA 0.05 0.07 0.52 -0.75 4.29 4.17 1mjfA1 GLU 62 HB2 0.00 0.16 0.18 -0.04 2.09 2.40 1mjfA1 GLU 62 HB3 0.19 -0.04 0.02 -0.04 1.99 2.12 1mjfA1 GLU 62 HG2 0.28 0.11 0.10 -0.04 2.34 2.79 1mjfA1 GLU 62 HG3 0.16 -0.04 0.15 -0.04 2.34 2.57 1mjfA1 PRO 63 HA -0.66 0.06 0.40 -0.51 4.44 3.74 1mjfA1 PRO 63 HB2 -0.71 0.06 -0.17 -0.04 2.28 1.42 1mjfA1 PRO 63 HB3 -0.90 0.00 -0.01 -0.04 2.02 1.07 1mjfA1 PRO 63 HG2 -0.44 0.10 -0.06 -0.04 2.03 1.59 1mjfA1 PRO 63 HG3 -0.97 0.16 -0.04 -0.04 2.03 1.13 1mjfA1 PRO 63 HD2 -0.32 -0.09 -0.61 -0.04 3.68 2.62 1mjfA1 PRO 63 HD3 -0.51 -0.00 -0.02 -0.04 3.65 3.07 1mjfA1 LEU 64 H -0.50 0.43 -0.39 -0.55 8.37 7.36 1mjfA1 LEU 64 HA -0.42 0.06 0.37 -0.75 4.35 3.61 1mjfA1 LEU 64 HB2 -0.50 0.00 -0.01 -0.04 1.64 1.09 1mjfA1 LEU 64 HB3 -0.35 0.01 0.03 -0.04 1.64 1.29 1mjfA1 LEU 64 HG -0.11 0.04 -0.34 -0.04 1.64 1.18 1mjfA1 LEU 64 HD13 0.13 0.02 -0.11 -0.04 0.93 0.92 1mjfA1 LEU 64 HD23 -0.04 -0.04 -0.11 -0.04 0.89 0.66 1mjfA1 VAL 65 H -0.33 0.32 -0.26 -0.55 8.24 7.43 1mjfA1 VAL 65 HA -0.20 0.10 0.36 -0.75 4.13 3.63 1mjfA1 VAL 65 HB -0.54 0.10 0.12 -0.04 2.12 1.75 1mjfA1 VAL 65 HG13 -0.28 -0.02 -0.34 -0.04 0.97 0.28 1mjfA1 VAL 65 HG23 -0.16 -0.02 -0.04 -0.04 0.95 0.69 1mjfA1 HIS 66 H -0.33 0.52 0.11 -0.55 8.41 8.16 1mjfA1 HIS 66 HA -0.01 0.04 0.08 -0.75 4.63 3.98 1mjfA1 HIS 66 HB2 0.01 0.07 0.03 -0.04 3.26 3.33 1mjfA1 HIS 66 HB3 0.19 -0.01 -0.07 -0.04 3.20 3.26 1mjfA1 HIS 66 HD2 0.06 -0.13 0.09 -0.04 6.97 6.94 1mjfA1 HIS 66 HE1 0.15 0.26 0.02 -0.04 7.75 8.13 1mjfA1 PRO 67 HA -0.26 0.04 0.41 -0.51 4.44 4.12 1mjfA1 PRO 67 HB2 -0.05 0.04 -0.07 -0.04 2.28 2.16 1mjfA1 PRO 67 HB3 -0.42 0.06 -0.04 -0.04 2.02 1.58 1mjfA1 PRO 67 HG2 -0.74 0.20 -0.01 -0.04 2.03 1.44 1mjfA1 PRO 67 HG3 -1.50 -0.06 -0.05 -0.04 2.03 0.38 1mjfA1 PRO 67 HD2 -0.35 0.20 -0.48 -0.04 3.68 3.01 1mjfA1 PRO 67 HD3 -0.65 0.08 0.03 -0.04 3.65 3.08 1mjfA1 ALA 68 H 0.01 0.26 -0.30 -0.55 8.40 7.83 1mjfA1 ALA 68 HA 0.26 0.05 0.28 -0.75 4.34 4.18 1mjfA1 ALA 68 HB3 -0.03 0.04 -0.05 -0.04 1.41 1.33 1mjfA1 MET 69 H -0.08 0.40 -0.20 -0.55 8.47 8.04 1mjfA1 MET 69 HA -0.10 0.01 0.35 -0.75 4.52 4.03 1mjfA1 MET 69 HB2 -0.29 0.02 -0.00 -0.04 2.15 1.84 1mjfA1 MET 69 HB3 -0.81 0.00 -0.06 -0.04 2.03 1.12 1mjfA1 MET 69 HG2 -0.22 0.14 -0.04 -0.04 2.63 2.47 1mjfA1 MET 69 HG3 -0.44 -0.04 -0.14 -0.04 2.56 1.90 1mjfA1 MET 69 HE3 -0.23 0.03 -0.08 -0.04 2.10 1.78 1mjfA1 LEU 70 H 0.02 0.51 -0.27 -0.55 8.37 8.08 1mjfA1 LEU 70 HA 0.08 0.08 0.44 -0.75 4.35 4.19 1mjfA1 LEU 70 HB2 -0.03 0.14 0.09 -0.04 1.64 1.80 1mjfA1 LEU 70 HB3 -0.03 -0.24 0.04 -0.04 1.64 1.37 1mjfA1 LEU 70 HG 0.25 0.06 -0.05 -0.04 1.64 1.86 1mjfA1 LEU 70 HD13 0.10 -0.03 -0.15 -0.04 0.93 0.80 1mjfA1 LEU 70 HD23 0.09 0.03 -0.16 -0.04 0.89 0.82 1mjfA1 ALA 71 H 0.03 0.34 -0.21 -0.55 8.40 8.02 1mjfA1 ALA 71 HA -0.01 0.12 0.56 -0.75 4.34 4.26 1mjfA1 ALA 71 HB3 0.14 -0.02 0.01 -0.04 1.41 1.50 1mjfA1 HIS 72 H 0.15 0.32 -0.31 -0.55 8.41 8.03 1mjfA1 HIS 72 HA 0.04 0.05 0.44 -0.75 4.63 4.41 1mjfA1 HIS 72 HB2 0.03 0.07 0.02 -0.04 3.26 3.33 1mjfA1 HIS 72 HB3 0.01 0.07 0.00 -0.04 3.20 3.23 1mjfA1 HIS 72 HD2 0.04 -0.05 -0.24 -0.04 6.97 6.68 1mjfA1 HIS 72 HE1 0.02 0.08 -0.17 -0.04 7.75 7.64 1mjfA1 PRO 73 HA -0.07 0.09 0.39 -0.51 4.44 4.35 1mjfA1 PRO 73 HB2 -0.12 -0.00 -0.02 -0.04 2.28 2.10 1mjfA1 PRO 73 HB3 -0.10 0.00 0.11 -0.04 2.02 1.99 1mjfA1 PRO 73 HG2 -0.44 0.01 0.05 -0.04 2.03 1.61 1mjfA1 PRO 73 HG3 -0.20 0.03 0.08 -0.04 2.03 1.90 1mjfA1 PRO 73 HD2 -1.09 0.07 0.12 -0.04 3.68 2.74 1mjfA1 PRO 73 HD3 -0.19 0.19 0.19 -0.04 3.65 3.80 1mjfA1 LYS 74 H -0.31 0.07 -0.34 -0.55 8.42 7.28 1mjfA1 LYS 74 HA 0.07 0.16 0.37 -0.75 4.32 4.17 1mjfA1 PRO 75 HA 0.08 -0.02 0.55 -0.51 4.44 4.54 1mjfA1 PRO 75 HB2 -0.03 -0.04 -0.06 -0.04 2.28 2.11 1mjfA1 PRO 75 HB3 -0.06 0.04 -0.01 -0.04 2.02 1.94 1mjfA1 PRO 75 HG2 0.05 -0.04 0.04 -0.04 2.03 2.04 1mjfA1 PRO 75 HG3 0.04 0.30 0.10 -0.04 2.03 2.44 1mjfA1 PRO 75 HD2 0.13 0.09 0.00 -0.04 3.68 3.85 1mjfA1 PRO 75 HD3 0.21 0.30 -0.17 -0.04 3.65 3.95 1mjfA1 LYS 76 H 0.07 0.07 0.29 -0.55 8.42 8.29 1mjfA1 LYS 76 HA 0.06 0.20 1.00 -0.75 4.32 4.82 1mjfA1 LYS 76 HB2 0.05 0.02 0.13 -0.04 1.87 2.03 1mjfA1 LYS 76 HB3 0.04 -0.06 0.10 -0.04 1.79 1.83 1mjfA1 LYS 76 HG2 0.07 0.10 -0.35 -0.04 1.46 1.24 1mjfA1 LYS 76 HG3 0.05 -0.02 -0.03 -0.04 1.46 1.42 1mjfA1 LYS 76 HD2 0.04 -0.07 0.00 -0.04 1.69 1.62 1mjfA1 LYS 76 HD3 0.06 0.16 0.03 -0.04 1.68 1.89 1mjfA1 LYS 76 HE2 0.05 -0.03 -0.13 -0.04 2.99 2.84 1mjfA1 LYS 76 HE3 0.04 -0.08 -0.04 -0.04 2.99 2.87 1mjfA1 ARG 77 H 0.04 0.03 0.26 -0.55 8.46 8.24 1mjfA1 ARG 77 HA 0.09 0.33 1.09 -0.75 4.34 5.11 1mjfA1 ARG 77 HB2 0.02 -0.02 0.06 -0.04 1.90 1.93 1mjfA1 ARG 77 HB3 0.05 -0.10 0.33 -0.04 1.80 2.04 1mjfA1 ARG 77 HG2 0.06 0.01 -0.08 -0.04 1.67 1.61 1mjfA1 ARG 77 HG3 0.12 0.02 0.07 -0.04 1.67 1.83 1mjfA1 ARG 77 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.12 1mjfA1 ARG 77 HD3 -0.13 0.16 0.09 -0.04 3.22 3.30 1mjfA1 VAL 78 H 0.12 0.62 0.35 -0.55 8.24 8.78 1mjfA1 VAL 78 HA 0.06 0.28 1.09 -0.75 4.13 4.81 1mjfA1 VAL 78 HB -0.00 -0.03 0.06 -0.04 2.12 2.11 1mjfA1 VAL 78 HG13 -0.07 -0.01 -0.19 -0.04 0.97 0.66 1mjfA1 VAL 78 HG23 -0.02 0.00 -0.30 -0.04 0.95 0.59 1mjfA1 LEU 79 H -0.15 0.65 0.41 -0.55 8.37 8.73 1mjfA1 LEU 79 HA -0.26 0.23 1.00 -0.75 4.35 4.56 1mjfA1 LEU 79 HB2 -1.73 0.05 -0.05 -0.04 1.64 -0.13 1mjfA1 LEU 79 HB3 -0.61 -0.00 0.16 -0.04 1.64 1.15 1mjfA1 LEU 79 HG -0.24 -0.11 -0.44 -0.04 1.64 0.81 1mjfA1 LEU 79 HD13 -0.38 0.03 -0.14 -0.04 0.93 0.40 1mjfA1 LEU 79 HD23 -0.21 0.00 -0.15 -0.04 0.89 0.49 1mjfA1 VAL 80 H -0.16 0.83 0.35 -0.55 8.24 8.70 1mjfA1 VAL 80 HA -0.08 0.29 1.01 -0.75 4.13 4.61 1mjfA1 VAL 80 HB -0.09 -0.01 0.09 -0.04 2.12 2.07 1mjfA1 VAL 80 HG13 -0.04 -0.04 -0.32 -0.04 0.97 0.53 1mjfA1 VAL 80 HG23 -0.07 -0.00 -0.25 -0.04 0.95 0.58 1mjfA1 ILE 81 H -0.02 0.66 0.30 -0.55 8.25 8.64 1mjfA1 ILE 81 HA -0.08 0.21 1.01 -0.75 4.18 4.57 1mjfA1 ILE 81 HB 0.07 -0.01 0.19 -0.04 1.89 2.10 1mjfA1 ILE 81 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.43 1mjfA1 ILE 81 HG13 -0.01 0.00 -0.26 -0.04 1.21 0.90 1mjfA1 ILE 81 HG23 0.00 -0.03 -0.02 -0.04 0.93 0.85 1mjfA1 ILE 81 HD13 0.30 0.02 -0.11 -0.04 0.88 1.05 1mjfA1 GLY 82 H -0.06 0.70 0.33 -0.55 8.43 8.85 1mjfA1 GLY 82 HA2 -0.03 -0.14 0.41 -0.51 4.01 3.75 1mjfA1 GLY 82 HA3 0.01 0.24 0.72 -0.51 4.01 4.47 1mjfA1 GLY 83 H 0.05 0.55 0.25 -0.55 8.43 8.73 1mjfA1 GLY 83 HA2 0.07 0.00 0.33 -0.51 4.01 3.90 1mjfA1 GLY 83 HA3 0.01 0.10 0.26 -0.51 4.01 3.87 1mjfA1 GLY 84 H 0.01 0.10 -0.16 -0.55 8.43 7.83 1mjfA1 GLY 84 HA2 -0.02 0.16 0.21 -0.51 4.01 3.85 1mjfA1 GLY 84 HA3 -0.01 -0.02 0.14 -0.51 4.01 3.62 1mjfA1 ASP 85 H 0.02 0.02 -0.38 -0.55 8.40 7.51 1mjfA1 ASP 85 HA -0.01 0.16 0.51 -0.75 4.63 4.54 1mjfA1 ASP 85 HB2 0.02 0.01 -0.00 -0.04 2.71 2.70 1mjfA1 ASP 85 HB3 0.02 0.05 -0.01 -0.04 2.70 2.72 1mjfA1 GLY 86 H -0.04 0.34 -0.28 -0.55 8.43 7.90 1mjfA1 GLY 86 HA2 -0.07 0.13 0.22 -0.51 4.01 3.78 1mjfA1 GLY 86 HA3 -0.06 0.11 0.31 -0.51 4.01 3.86 1mjfA1 GLY 87 H -0.21 0.04 -0.39 -0.55 8.43 7.32 1mjfA1 GLY 87 HA2 -0.29 0.20 0.24 -0.51 4.01 3.64 1mjfA1 GLY 87 HA3 -1.09 0.05 0.19 -0.51 4.01 2.64 1mjfA1 THR 88 H -0.22 -0.01 -0.18 -0.55 8.28 7.32 1mjfA1 THR 88 HA -0.08 0.16 0.37 -0.75 4.39 4.09 1mjfA1 THR 88 HB -0.01 -0.08 0.01 -0.04 4.32 4.20 1mjfA1 THR 88 HG23 -0.04 0.05 -0.21 -0.04 1.22 0.98 1mjfA1 VAL 89 H -0.09 0.02 -0.26 -0.55 8.24 7.36 1mjfA1 VAL 89 HA -0.07 0.11 0.31 -0.75 4.13 3.73 1mjfA1 VAL 89 HB -0.09 -0.00 -0.01 -0.04 2.12 1.98 1mjfA1 VAL 89 HG13 -0.12 0.03 -0.17 -0.04 0.97 0.67 1mjfA1 VAL 89 HG23 -0.08 -0.00 -0.12 -0.04 0.95 0.71 1mjfA1 ARG 90 H -0.09 0.37 -0.29 -0.55 8.46 7.89 1mjfA1 ARG 90 HA -0.01 0.05 0.36 -0.75 4.34 3.98 1mjfA1 ARG 90 HB2 -0.05 -0.00 0.08 -0.04 1.90 1.89 1mjfA1 ARG 90 HB3 -0.08 0.09 0.11 -0.04 1.80 1.88 1mjfA1 ARG 90 HG2 0.01 0.02 -0.17 -0.04 1.67 1.49 1mjfA1 ARG 90 HG3 0.00 0.02 -0.01 -0.04 1.67 1.64 1mjfA1 ARG 90 HD2 0.01 0.00 -0.04 -0.04 3.22 3.16 1mjfA1 ARG 90 HD3 -0.02 0.10 0.01 -0.04 3.22 3.27 1mjfA1 GLU 91 H -0.06 0.36 -0.23 -0.55 8.60 8.12 1mjfA1 GLU 91 HA 0.12 0.07 0.45 -0.75 4.29 4.18 1mjfA1 GLU 91 HB2 -0.14 0.08 0.10 -0.04 2.09 2.09 1mjfA1 GLU 91 HB3 -0.37 -0.02 -0.03 -0.04 1.99 1.54 1mjfA1 GLU 91 HG2 -0.02 0.14 0.01 -0.04 2.34 2.43 1mjfA1 GLU 91 HG3 -0.01 -0.08 -0.29 -0.04 2.34 1.92 1mjfA1 VAL 92 H -0.04 0.43 -0.15 -0.55 8.24 7.93 1mjfA1 VAL 92 HA 0.01 0.03 0.33 -0.75 4.13 3.74 1mjfA1 VAL 92 HB -0.03 0.06 0.08 -0.04 2.12 2.19 1mjfA1 VAL 92 HG13 -0.02 -0.00 -0.21 -0.04 0.97 0.70 1mjfA1 VAL 92 HG23 -0.09 0.03 -0.09 -0.04 0.95 0.76 1mjfA1 LEU 93 H 0.04 0.38 -0.39 -0.55 8.37 7.86 1mjfA1 LEU 93 HA 0.08 0.12 0.34 -0.75 4.35 4.13 1mjfA1 LEU 93 HB2 0.04 0.10 0.06 -0.04 1.64 1.79 1mjfA1 LEU 93 HB3 0.07 -0.03 0.07 -0.04 1.64 1.71 1mjfA1 LEU 93 HG -0.02 0.05 -0.06 -0.04 1.64 1.57 1mjfA1 LEU 93 HD13 -0.06 -0.05 -0.10 -0.04 0.93 0.69 1mjfA1 LEU 93 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 1mjfA1 GLN 94 H 0.15 0.31 -0.46 -0.55 8.47 7.92 1mjfA1 GLN 94 HA 0.01 0.02 0.63 -0.75 4.36 4.26 1mjfA1 GLN 94 HB2 0.18 0.20 0.07 -0.04 2.15 2.56 1mjfA1 GLN 94 HB3 -0.13 -0.08 0.02 -0.04 2.02 1.79 1mjfA1 GLN 94 HG2 0.04 -0.01 0.07 -0.04 2.40 2.45 1mjfA1 GLN 94 HG3 0.15 0.00 0.12 -0.04 2.39 2.62 1mjfA1 GLN 94 HE21 -0.01 0.37 0.15 -0.04 6.97 7.45 1mjfA1 GLN 94 HE22 0.17 -0.09 0.05 -0.04 7.69 7.78 1mjfA1 HIS 95 H 0.26 0.41 -0.24 -0.55 8.41 8.30 1mjfA1 HIS 95 HA 0.03 0.10 0.69 -0.75 4.63 4.70 1mjfA1 HIS 95 HB2 0.05 0.13 0.03 -0.04 3.26 3.43 1mjfA1 HIS 95 HB3 0.05 -0.01 -0.03 -0.04 3.20 3.16 1mjfA1 HIS 95 HD2 0.15 0.17 -0.00 -0.04 6.97 7.24 1mjfA1 HIS 95 HE1 0.09 -0.02 -0.19 -0.04 7.75 7.59 1mjfA1 ASP 96 H 0.10 0.12 0.04 -0.55 8.40 8.11 1mjfA1 ASP 96 HA 0.06 0.16 0.52 -0.75 4.63 4.62 1mjfA1 ASP 96 HB2 0.03 -0.02 0.08 -0.04 2.71 2.76 1mjfA1 ASP 96 HB3 0.05 -0.02 0.19 -0.04 2.70 2.88 1mjfA1 VAL 97 H 0.09 0.42 -0.15 -0.55 8.24 8.05 1mjfA1 VAL 97 HA 0.06 0.17 0.66 -0.75 4.13 4.27 1mjfA1 VAL 97 HB 0.05 0.02 -0.07 -0.04 2.12 2.07 1mjfA1 VAL 97 HG13 0.06 0.04 -0.22 -0.04 0.97 0.80 1mjfA1 VAL 97 HG23 0.05 0.00 -0.34 -0.04 0.95 0.62 1mjfA1 ASP 98 H 0.05 0.43 0.38 -0.55 8.40 8.71 1mjfA1 ASP 98 HA 0.04 0.13 0.85 -0.75 4.63 4.90 1mjfA1 ASP 98 HB2 0.04 0.06 0.17 -0.04 2.71 2.94 1mjfA1 ASP 98 HB3 0.03 -0.03 0.06 -0.04 2.70 2.72 1mjfA1 GLU 99 H 0.05 0.43 0.28 -0.55 8.60 8.82 1mjfA1 GLU 99 HA 0.05 0.29 0.81 -0.75 4.29 4.69 1mjfA1 GLU 99 HB2 0.05 0.10 -0.18 -0.04 2.09 2.02 1mjfA1 GLU 99 HB3 0.07 -0.09 0.05 -0.04 1.99 1.97 1mjfA1 GLU 99 HG2 0.10 -0.12 -0.31 -0.04 2.34 1.98 1mjfA1 GLU 99 HG3 0.06 0.17 0.01 -0.04 2.34 2.55 1mjfA1 VAL 100 H 0.02 0.61 0.12 -0.55 8.24 8.45 1mjfA1 VAL 100 HA 0.03 0.27 0.86 -0.75 4.13 4.54 1mjfA1 VAL 100 HB -0.01 0.05 -0.10 -0.04 2.12 2.02 1mjfA1 VAL 100 HG13 -0.06 -0.03 -0.13 -0.04 0.97 0.70 1mjfA1 VAL 100 HG23 -0.06 -0.03 -0.24 -0.04 0.95 0.59 1mjfA1 ILE 101 H 0.02 0.67 0.34 -0.55 8.25 8.73 1mjfA1 ILE 101 HA -0.02 0.23 1.02 -0.75 4.18 4.66 1mjfA1 ILE 101 HB 0.05 -0.01 0.12 -0.04 1.89 2.02 1mjfA1 ILE 101 HG12 0.11 0.02 -0.05 -0.04 1.49 1.52 1mjfA1 ILE 101 HG13 0.16 -0.02 -0.22 -0.04 1.21 1.09 1mjfA1 ILE 101 HG23 -0.10 -0.02 -0.22 -0.04 0.93 0.55 1mjfA1 ILE 101 HD13 0.39 0.01 -0.11 -0.04 0.88 1.14 1mjfA1 MET 102 H -0.10 0.73 0.39 -0.55 8.47 8.94 1mjfA1 MET 102 HA -0.15 0.27 1.03 -0.75 4.52 4.91 1mjfA1 MET 102 HB2 -0.09 -0.03 -0.09 -0.04 2.15 1.90 1mjfA1 MET 102 HB3 -0.09 -0.03 0.09 -0.04 2.03 1.96 1mjfA1 MET 102 HG2 -0.09 -0.04 -0.28 -0.04 2.63 2.18 1mjfA1 MET 102 HG3 -0.08 0.02 -0.09 -0.04 2.56 2.37 1mjfA1 MET 102 HE3 -0.05 -0.04 -0.28 -0.04 2.10 1.69 1mjfA1 VAL 103 H -0.20 0.68 0.32 -0.55 8.24 8.50 1mjfA1 VAL 103 HA -0.21 0.38 1.04 -0.75 4.13 4.59 1mjfA1 VAL 103 HB -0.32 -0.09 0.13 -0.04 2.12 1.80 1mjfA1 VAL 103 HG13 -0.19 0.02 -0.40 -0.04 0.97 0.36 1mjfA1 VAL 103 HG23 -1.21 0.03 -0.27 -0.04 0.95 -0.54 1mjfA1 GLU 104 H -0.10 0.59 0.29 -0.55 8.60 8.84 1mjfA1 GLU 104 HA -0.08 -0.03 0.98 -0.75 4.29 4.41 1mjfA1 GLU 104 HB2 -0.05 0.20 -0.15 -0.04 2.09 2.05 1mjfA1 GLU 104 HB3 -0.06 0.11 0.01 -0.04 1.99 2.01 1mjfA1 GLU 104 HG2 -0.03 0.03 -0.12 -0.04 2.34 2.18 1mjfA1 GLU 104 HG3 -0.05 -0.10 -0.45 -0.04 2.34 1.70 1mjfA1 ILE 105 H -0.12 0.07 0.21 -0.55 8.25 7.86 1mjfA1 ILE 105 HA -0.14 0.11 0.32 -0.75 4.18 3.71 1mjfA1 ILE 105 HB -0.20 -0.00 0.10 -0.04 1.89 1.74 1mjfA1 ILE 105 HG12 -1.01 0.01 -0.07 -0.04 1.49 0.37 1mjfA1 ILE 105 HG13 -0.22 -0.03 -0.16 -0.04 1.21 0.76 1mjfA1 ILE 105 HG23 -0.43 -0.01 -0.00 -0.04 0.93 0.44 1mjfA1 ILE 105 HD13 -0.25 0.00 -0.01 -0.04 0.88 0.59 1mjfA1 ASP 106 H -0.11 0.05 -0.14 -0.55 8.40 7.66 1mjfA1 ASP 106 HA 0.08 0.21 0.77 -0.75 4.63 4.93 1mjfA1 ASP 106 HB2 -0.05 0.09 -0.00 -0.04 2.71 2.70 1mjfA1 ASP 106 HB3 0.01 -0.03 0.17 -0.04 2.70 2.80 1mjfA1 GLU 107 H 0.07 0.34 0.16 -0.55 8.60 8.63 1mjfA1 GLU 107 HA 0.01 0.12 0.36 -0.75 4.29 4.02 1mjfA1 GLU 107 HB2 0.04 0.11 0.14 -0.04 2.09 2.33 1mjfA1 GLU 107 HB3 0.05 -0.01 0.08 -0.04 1.99 2.06 1mjfA1 GLU 107 HG2 0.02 -0.05 -0.05 -0.04 2.34 2.22 1mjfA1 GLU 107 HG3 0.01 0.04 0.06 -0.04 2.34 2.40 1mjfA1 ASP 108 H 0.07 0.06 -0.20 -0.55 8.40 7.79 1mjfA1 ASP 108 HA 0.04 0.14 0.43 -0.75 4.63 4.49 1mjfA1 ASP 108 HB2 0.08 -0.09 0.05 -0.04 2.71 2.71 1mjfA1 ASP 108 HB3 0.08 0.07 -0.02 -0.04 2.70 2.79 1mjfA1 VAL 109 H 0.04 0.22 -0.26 -0.55 8.24 7.70 1mjfA1 VAL 109 HA 0.03 0.08 0.49 -0.75 4.13 3.97 1mjfA1 VAL 109 HB 0.01 0.13 0.08 -0.04 2.12 2.30 1mjfA1 VAL 109 HG13 0.01 -0.00 -0.20 -0.04 0.97 0.74 1mjfA1 VAL 109 HG23 0.04 -0.01 -0.01 -0.04 0.95 0.93 1mjfA1 ILE 110 H 0.00 0.26 -0.20 -0.55 8.25 7.76 1mjfA1 ILE 110 HA -0.01 0.28 0.49 -0.75 4.18 4.18 1mjfA1 ILE 110 HB -0.01 0.18 0.15 -0.04 1.89 2.17 1mjfA1 ILE 110 HG12 -0.02 0.08 0.05 -0.04 1.49 1.56 1mjfA1 ILE 110 HG13 -0.01 -0.11 0.02 -0.04 1.21 1.07 1mjfA1 ILE 110 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 1mjfA1 ILE 110 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.75 1mjfA1 MET 111 H -0.00 0.37 -0.13 -0.55 8.47 8.16 1mjfA1 MET 111 HA -0.03 0.07 0.35 -0.75 4.52 4.16 1mjfA1 MET 111 HB2 -0.00 -0.01 0.14 -0.04 2.15 2.24 1mjfA1 MET 111 HB3 -0.03 0.03 -0.01 -0.04 2.03 1.98 1mjfA1 MET 111 HG2 0.01 0.18 0.01 -0.04 2.63 2.78 1mjfA1 MET 111 HG3 0.01 -0.00 -0.03 -0.04 2.56 2.49 1mjfA1 MET 111 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.03 1mjfA1 VAL 112 H -0.03 0.58 -0.11 -0.55 8.24 8.13 1mjfA1 VAL 112 HA -0.20 0.08 0.39 -0.75 4.13 3.65 1mjfA1 VAL 112 HB -0.01 0.03 0.10 -0.04 2.12 2.20 1mjfA1 VAL 112 HG13 -0.09 -0.01 -0.18 -0.04 0.97 0.64 1mjfA1 VAL 112 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.91 1mjfA1 SER 113 H -0.03 0.53 -0.32 -0.55 8.46 8.09 1mjfA1 SER 113 HA -0.04 -0.05 0.45 -0.75 4.49 4.10 1mjfA1 SER 113 HB2 -0.02 0.23 0.18 -0.04 3.95 4.31 1mjfA1 SER 113 HB3 -0.02 -0.10 0.10 -0.04 3.93 3.88 1mjfA1 LYS 114 H -0.04 0.64 -0.10 -0.55 8.42 8.37 1mjfA1 LYS 114 HA -0.03 -0.12 0.39 -0.75 4.32 3.81 1mjfA1 LYS 114 HB2 -0.02 -0.19 0.05 -0.04 1.87 1.66 1mjfA1 LYS 114 HB3 -0.02 0.20 0.11 -0.04 1.79 2.04 1mjfA1 LYS 114 HG2 -0.03 0.15 -0.04 -0.04 1.46 1.50 1mjfA1 LYS 114 HG3 -0.03 0.01 -0.30 -0.04 1.46 1.10 1mjfA1 LYS 114 HD2 -0.01 -0.06 -0.09 -0.04 1.69 1.49 1mjfA1 LYS 114 HD3 -0.01 -0.02 -0.14 -0.04 1.68 1.46 1mjfA1 LYS 114 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1mjfA1 LYS 114 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1mjfA1 ASP 115 H -0.07 0.28 -0.42 -0.55 8.40 7.64 1mjfA1 ASP 115 HA -0.05 0.12 0.58 -0.75 4.63 4.53 1mjfA1 ASP 115 HB2 -0.13 0.03 0.12 -0.04 2.71 2.69 1mjfA1 ASP 115 HB3 -0.10 -0.01 -0.00 -0.04 2.70 2.54 1mjfA1 LEU 116 H -0.09 0.39 0.04 -0.55 8.37 8.17 1mjfA1 LEU 116 HA -0.06 0.24 0.78 -0.75 4.35 4.56 1mjfA1 LEU 116 HB2 -0.12 0.06 0.04 -0.04 1.64 1.57 1mjfA1 LEU 116 HB3 -0.07 -0.05 -0.04 -0.04 1.64 1.44 1mjfA1 LEU 116 HG -0.23 -0.05 -0.15 -0.04 1.64 1.18 1mjfA1 LEU 116 HD13 -0.28 -0.02 -0.10 -0.04 0.93 0.49 1mjfA1 LEU 116 HD23 -0.08 0.04 -0.11 -0.04 0.89 0.70 1mjfA1 ILE 117 H -0.05 0.23 0.16 -0.55 8.25 8.04 1mjfA1 ILE 117 HA -0.03 0.14 0.74 -0.75 4.18 4.28 1mjfA1 ILE 117 HB -0.02 0.00 0.28 -0.04 1.89 2.11 1mjfA1 ILE 117 HG12 -0.04 0.05 -0.12 -0.04 1.49 1.34 1mjfA1 ILE 117 HG13 -0.02 -0.07 -0.06 -0.04 1.21 1.02 1mjfA1 ILE 117 HG23 -0.01 -0.06 -0.11 -0.04 0.93 0.71 1mjfA1 ILE 117 HD13 -0.03 0.04 -0.23 -0.04 0.88 0.62 1mjfA1 LYS 118 H -0.02 0.56 0.22 -0.55 8.42 8.63 1mjfA1 LYS 118 HA -0.02 -0.07 0.32 -0.75 4.32 3.80 1mjfA1 LYS 118 HB2 -0.01 0.22 -0.27 -0.04 1.87 1.77 1mjfA1 LYS 118 HB3 -0.01 -0.07 0.12 -0.04 1.79 1.80 1mjfA1 LYS 118 HG2 -0.02 0.17 -0.14 -0.04 1.46 1.43 1mjfA1 LYS 118 HG3 -0.03 -0.08 -0.69 -0.04 1.46 0.62 1mjfA1 ILE 119 H -0.01 0.07 -0.16 -0.55 8.25 7.60 1mjfA1 ILE 119 HA 0.00 0.24 0.67 -0.75 4.18 4.35 1mjfA1 ILE 119 HB 0.01 0.03 0.08 -0.04 1.89 1.97 1mjfA1 ILE 119 HG12 -0.00 -0.04 -0.02 -0.04 1.49 1.38 1mjfA1 ILE 119 HG13 -0.04 0.08 -0.28 -0.04 1.21 0.93 1mjfA1 ILE 119 HG23 0.02 0.02 -0.05 -0.04 0.93 0.87 1mjfA1 ILE 119 HD13 0.03 -0.05 -0.12 -0.04 0.88 0.70 1mjfA1 ASP 120 H -0.02 -0.01 -0.24 -0.55 8.40 7.59 1mjfA1 ASP 120 HA -0.03 0.21 0.33 -0.75 4.63 4.38 1mjfA1 ASP 120 HB2 -0.03 -0.04 0.05 -0.04 2.71 2.65 1mjfA1 ASP 120 HB3 -0.04 0.20 0.05 -0.04 2.70 2.88 1mjfA1 ASN 121 H -0.01 0.19 -0.38 -0.55 8.53 7.78 1mjfA1 ASN 121 HA 0.00 0.10 0.26 -0.75 4.76 4.37 1mjfA1 ASN 121 HB2 0.00 0.07 -0.25 -0.04 2.88 2.66 1mjfA1 ASN 121 HB3 0.01 0.11 -0.03 -0.04 2.79 2.84 1mjfA1 ASN 121 HD21 0.01 0.01 0.01 -0.04 7.03 7.01 1mjfA1 ASN 121 HD22 0.01 0.03 0.00 -0.04 7.74 7.74 1mjfA1 GLY 122 H -0.00 -0.01 -0.17 -0.55 8.43 7.70 1mjfA1 GLY 122 HA2 0.01 -0.01 0.28 -0.51 4.01 3.77 1mjfA1 GLY 122 HA3 0.01 0.27 0.51 -0.51 4.01 4.29 1mjfA1 LEU 123 H 0.02 0.40 -0.49 -0.55 8.37 7.74 1mjfA1 LEU 123 HA 0.11 0.12 0.33 -0.75 4.35 4.15 1mjfA1 LEU 123 HB2 0.03 0.20 0.05 -0.04 1.64 1.88 1mjfA1 LEU 123 HB3 -0.01 -0.09 0.08 -0.04 1.64 1.58 1mjfA1 LEU 123 HG -0.07 -0.08 -0.29 -0.04 1.64 1.16 1mjfA1 LEU 123 HD13 -0.15 0.01 -0.05 -0.04 0.93 0.71 1mjfA1 LEU 123 HD23 -0.06 0.01 -0.13 -0.04 0.89 0.68 1mjfA1 LEU 124 H -0.01 0.04 -0.17 -0.55 8.37 7.69 1mjfA1 LEU 124 HA -0.02 0.11 0.35 -0.75 4.35 4.03 1mjfA1 LEU 124 HB2 -0.01 -0.06 0.02 -0.04 1.64 1.55 1mjfA1 LEU 124 HB3 -0.02 0.07 -0.04 -0.04 1.64 1.61 1mjfA1 LEU 124 HG -0.03 -0.08 -0.07 -0.04 1.64 1.41 1mjfA1 LEU 124 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 1mjfA1 LEU 124 HD23 -0.03 0.00 -0.11 -0.04 0.89 0.71 1mjfA1 GLU 125 H 0.00 0.06 -0.32 -0.55 8.60 7.80 1mjfA1 GLU 125 HA 0.00 0.06 0.39 -0.75 4.29 4.00 1mjfA1 GLU 125 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.06 1mjfA1 GLU 125 HB3 0.01 0.14 0.06 -0.04 1.99 2.16 1mjfA1 ALA 126 H 0.04 0.44 -0.17 -0.55 8.40 8.16 1mjfA1 ALA 126 HA 0.04 0.05 0.39 -0.75 4.34 4.06 1mjfA1 ALA 126 HB3 0.12 0.05 0.05 -0.04 1.41 1.58 1mjfA1 MET 127 H 0.03 0.42 -0.25 -0.55 8.47 8.12 1mjfA1 MET 127 HA 0.04 0.12 0.51 -0.75 4.52 4.43 1mjfA1 MET 127 HB2 -0.02 0.04 0.09 -0.04 2.15 2.21 1mjfA1 MET 127 HB3 -0.02 -0.07 -0.07 -0.04 2.03 1.83 1mjfA1 MET 127 HG2 -0.09 0.13 -0.21 -0.04 2.63 2.42 1mjfA1 MET 127 HG3 -0.05 0.14 -0.01 -0.04 2.56 2.60 1mjfA1 MET 127 HE3 -0.08 -0.01 -0.32 -0.04 2.10 1.65 1mjfA1 LEU 128 H 0.01 0.48 -0.09 -0.55 8.37 8.22 1mjfA1 LEU 128 HA 0.00 0.03 0.46 -0.75 4.35 4.09 1mjfA1 LEU 128 HB2 0.00 0.08 0.15 -0.04 1.64 1.83 1mjfA1 LEU 128 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 1mjfA1 LEU 128 HG -0.01 0.06 0.03 -0.04 1.64 1.68 1mjfA1 LEU 128 HD13 -0.01 -0.04 -0.14 -0.04 0.93 0.70 1mjfA1 LEU 128 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1mjfA1 ASN 129 H 0.02 0.35 -0.28 -0.55 8.53 8.07 1mjfA1 ASN 129 HA 0.01 0.12 0.67 -0.75 4.76 4.81 1mjfA1 ASN 129 HB2 0.02 0.02 0.08 -0.04 2.88 2.95 1mjfA1 ASN 129 HB3 0.01 -0.01 0.10 -0.04 2.79 2.84 1mjfA1 ASN 129 HD21 0.00 -0.07 -0.04 -0.04 7.03 6.88 1mjfA1 ASN 129 HD22 0.01 -0.02 -0.08 -0.04 7.74 7.60 1mjfA1 GLY 130 H 0.03 0.20 -0.42 -0.55 8.43 7.69 1mjfA1 GLY 130 HA2 0.03 0.04 0.38 -0.51 4.01 3.95 1mjfA1 GLY 130 HA3 0.02 0.04 0.41 -0.51 4.01 3.97 1mjfA1 LYS 131 H 0.04 0.37 -0.05 -0.55 8.42 8.22 1mjfA1 LYS 131 HA 0.02 0.20 0.71 -0.75 4.32 4.49 1mjfA1 LYS 131 HB2 0.02 -0.04 0.03 -0.04 1.87 1.83 1mjfA1 LYS 131 HB3 -0.00 -0.06 0.00 -0.04 1.79 1.69 1mjfA1 LYS 131 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 1mjfA1 LYS 131 HG3 0.01 0.12 -0.12 -0.04 1.46 1.43 1mjfA1 HIS 132 H 0.12 0.15 -0.11 -0.55 8.41 8.03 1mjfA1 HIS 132 HA 0.00 0.04 0.52 -0.75 4.63 4.44 1mjfA1 HIS 132 HB2 0.00 -0.09 -0.10 -0.04 3.26 3.04 1mjfA1 HIS 132 HB3 0.00 0.34 0.06 -0.04 3.20 3.55 1mjfA1 HIS 132 HD2 -0.00 -0.02 0.01 -0.04 6.97 6.91 1mjfA1 HIS 132 HE1 0.01 0.14 0.01 -0.04 7.75 7.87 1mjfA1 GLU 133 H -0.24 0.08 0.18 -0.55 8.60 8.08 1mjfA1 GLU 133 HA 0.04 0.16 0.30 -0.75 4.29 4.03 1mjfA1 LYS 134 H 0.63 -0.18 -0.18 -0.55 8.42 8.13 1mjfA1 LYS 134 HA 0.09 0.40 0.99 -0.75 4.32 5.04 1mjfA1 LYS 134 HB2 0.22 -0.12 -0.01 -0.04 1.87 1.91 1mjfA1 LYS 134 HB3 0.08 -0.06 -0.21 -0.04 1.79 1.55 1mjfA1 LYS 134 HG2 0.07 0.28 -0.13 -0.04 1.46 1.64 1mjfA1 LYS 134 HG3 0.10 -0.16 -0.32 -0.04 1.46 1.04 1mjfA1 LYS 134 HD2 0.11 -0.09 -0.07 -0.04 1.69 1.60 1mjfA1 LYS 134 HD3 0.07 0.08 -0.16 -0.04 1.68 1.63 1mjfA1 LYS 134 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 1mjfA1 LYS 134 HE3 0.05 -0.12 -0.04 -0.04 2.99 2.84 1mjfA1 ALA 135 H -0.01 -0.10 -0.00 -0.55 8.40 7.75 1mjfA1 ALA 135 HA -0.08 0.38 0.79 -0.75 4.34 4.67 1mjfA1 ALA 135 HB3 -0.43 -0.03 -0.01 -0.04 1.41 0.89 1mjfA1 LYS 136 H -0.03 0.64 0.45 -0.55 8.42 8.93 1mjfA1 LYS 136 HA 0.00 0.16 0.91 -0.75 4.32 4.64 1mjfA1 LYS 136 HB2 0.03 -0.02 0.08 -0.04 1.87 1.93 1mjfA1 LYS 136 HB3 0.03 0.00 -0.03 -0.04 1.79 1.75 1mjfA1 LYS 136 HG2 0.04 -0.02 -0.07 -0.04 1.46 1.38 1mjfA1 LYS 136 HG3 0.04 0.10 -0.14 -0.04 1.46 1.42 1mjfA1 LYS 136 HD2 0.04 -0.03 -0.52 -0.04 1.69 1.14 1mjfA1 LYS 136 HD3 0.05 -0.05 -0.13 -0.04 1.68 1.52 1mjfA1 LYS 136 HE2 0.05 0.09 -0.15 -0.04 2.99 2.94 1mjfA1 LYS 136 HE3 0.05 -0.06 -0.12 -0.04 2.99 2.81 1mjfA1 LEU 137 H -0.01 0.29 0.19 -0.55 8.37 8.30 1mjfA1 LEU 137 HA -0.06 0.20 0.98 -0.75 4.35 4.72 1mjfA1 LEU 137 HB2 -0.04 -0.07 -0.10 -0.04 1.64 1.39 1mjfA1 LEU 137 HB3 -0.02 0.14 0.02 -0.04 1.64 1.74 1mjfA1 LEU 137 HG -0.03 -0.03 -0.41 -0.04 1.64 1.14 1mjfA1 LEU 137 HD13 -0.06 0.02 -0.07 -0.04 0.93 0.78 1mjfA1 LEU 137 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 1mjfA1 THR 138 H -0.10 0.75 0.40 -0.55 8.28 8.78 1mjfA1 THR 138 HA -0.01 0.16 0.79 -0.75 4.39 4.58 1mjfA1 THR 138 HB -0.20 -0.02 0.07 -0.04 4.32 4.13 1mjfA1 THR 138 HG23 0.07 -0.02 -0.27 -0.04 1.22 0.96 1mjfA1 ILE 139 H -0.00 0.23 0.08 -0.55 8.25 8.00 1mjfA1 ILE 139 HA -0.03 0.25 0.91 -0.75 4.18 4.56 1mjfA1 ILE 139 HB 0.02 0.03 0.20 -0.04 1.89 2.09 1mjfA1 ILE 139 HG12 -0.00 0.05 -0.03 -0.04 1.49 1.47 1mjfA1 ILE 139 HG13 0.01 -0.02 0.02 -0.04 1.21 1.18 1mjfA1 ILE 139 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.83 1mjfA1 ILE 139 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 1mjfA1 GLY 140 H -0.05 0.39 -0.09 -0.55 8.43 8.13 1mjfA1 GLY 140 HA2 0.01 0.07 0.27 -0.51 4.01 3.85 1mjfA1 GLY 140 HA3 0.03 0.14 0.30 -0.51 4.01 3.96 1mjfA1 ASP 141 H 0.04 0.23 0.09 -0.55 8.40 8.22 1mjfA1 ASP 141 HA -0.02 0.04 0.63 -0.75 4.63 4.53 1mjfA1 ASP 141 HB2 0.04 0.10 0.12 -0.04 2.71 2.94 1mjfA1 ASP 141 HB3 0.10 -0.04 0.16 -0.04 2.70 2.88 1mjfA1 GLY 142 H 0.01 0.16 0.17 -0.55 8.43 8.22 1mjfA1 GLY 142 HA2 0.09 0.14 0.31 -0.51 4.01 4.04 1mjfA1 GLY 142 HA3 0.06 0.08 0.31 -0.51 4.01 3.95 1mjfA1 PHE 143 H 0.19 0.01 -0.21 -0.55 8.34 7.78 1mjfA1 PHE 143 HA 0.22 0.17 0.41 -0.75 4.62 4.66 1mjfA1 PHE 143 HB2 -0.07 -0.02 0.00 -0.04 3.15 3.02 1mjfA1 PHE 143 HB3 -0.00 -0.08 0.01 -0.04 3.06 2.95 1mjfA1 PHE 143 HD2 0.09 -0.01 -0.13 -0.04 7.28 7.19 1mjfA1 PHE 143 HE2 0.16 -0.02 -0.09 -0.04 7.38 7.38 1mjfA1 PHE 143 HZ 0.19 0.01 -0.08 -0.04 7.32 7.40 1mjfA1 GLU 144 H 0.17 0.01 -0.21 -0.55 8.60 8.02 1mjfA1 GLU 144 HA -0.16 0.12 0.46 -0.75 4.29 3.95 1mjfA1 GLU 144 HB2 0.08 0.03 0.09 -0.04 2.09 2.25 1mjfA1 GLU 144 HB3 0.02 0.07 0.01 -0.04 1.99 2.04 1mjfA1 PHE 145 H 0.18 0.39 -0.20 -0.55 8.34 8.16 1mjfA1 PHE 145 HA -0.02 0.05 0.22 -0.75 4.62 4.11 1mjfA1 PHE 145 HB2 0.00 -0.05 -0.10 -0.04 3.15 2.95 1mjfA1 PHE 145 HB3 0.01 0.02 0.03 -0.04 3.06 3.07 1mjfA1 PHE 145 HD2 0.01 0.01 -0.24 -0.04 7.28 7.01 1mjfA1 PHE 145 HE2 0.05 0.03 -0.18 -0.04 7.38 7.24 1mjfA1 PHE 145 HZ 0.16 0.04 -0.15 -0.04 7.32 7.33 1mjfA1 ILE 146 H 0.10 0.39 -0.28 -0.55 8.25 7.91 1mjfA1 ILE 146 HA 0.02 0.21 0.38 -0.75 4.18 4.03 1mjfA1 ILE 146 HB 0.19 -0.04 0.04 -0.04 1.89 2.04 1mjfA1 ILE 146 HG12 -0.05 -0.09 -0.12 -0.04 1.49 1.19 1mjfA1 ILE 146 HG13 -0.00 0.13 -0.14 -0.04 1.21 1.16 1mjfA1 ILE 146 HG23 -0.06 0.02 -0.09 -0.04 0.93 0.75 1mjfA1 ILE 146 HD13 0.15 0.03 -0.02 -0.04 0.88 1.01 1mjfA1 LYS 147 H -0.35 0.20 -0.39 -0.55 8.42 7.32 1mjfA1 LYS 147 HA -0.61 0.06 0.57 -0.75 4.32 3.58 1mjfA1 LYS 147 HB2 -0.38 0.15 0.11 -0.04 1.87 1.71 1mjfA1 LYS 147 HB3 -0.44 -0.05 0.00 -0.04 1.79 1.26 1mjfA1 LYS 147 HG2 -2.33 -0.02 0.02 -0.04 1.46 -0.91 1mjfA1 LYS 147 HG3 -1.03 0.22 0.09 -0.04 1.46 0.70 1mjfA1 ASN 148 H -0.25 0.28 -0.33 -0.55 8.53 7.69 1mjfA1 ASN 148 HA -0.14 0.16 0.69 -0.75 4.76 4.71 1mjfA1 ASN 148 HB2 -0.20 0.02 0.01 -0.04 2.88 2.67 1mjfA1 ASN 148 HB3 -0.13 -0.06 0.09 -0.04 2.79 2.65 1mjfA1 ASN 148 HD21 -0.08 -0.09 -0.05 -0.04 7.03 6.77 1mjfA1 ASN 148 HD22 -0.08 -0.04 -0.08 -0.04 7.74 7.50 1mjfA1 ASN 149 H -0.26 0.31 -0.09 -0.55 8.53 7.94 1mjfA1 ASN 149 HA -0.20 0.10 0.78 -0.75 4.76 4.69 1mjfA1 ASN 149 HB2 -1.14 0.03 -0.06 -0.04 2.88 1.67 1mjfA1 ASN 149 HB3 -0.28 -0.02 -0.06 -0.04 2.79 2.39 1mjfA1 ASN 149 HD21 -0.43 -0.08 -0.16 -0.04 7.03 6.32 1mjfA1 ASN 149 HD22 -0.99 0.34 -0.03 -0.04 7.74 7.01 1mjfA1 ARG 150 H -0.15 0.21 0.13 -0.55 8.46 8.10 1mjfA1 ARG 150 HA 0.10 0.12 0.70 -0.75 4.34 4.50 1mjfA1 ARG 150 HB2 -0.05 0.04 0.19 -0.04 1.90 2.04 1mjfA1 ARG 150 HB3 -0.03 0.13 -0.32 -0.04 1.80 1.53 1mjfA1 ARG 150 HG2 -0.09 -0.07 -0.18 -0.04 1.67 1.29 1mjfA1 ARG 150 HG3 -0.12 -0.01 -0.24 -0.04 1.67 1.26 1mjfA1 ARG 150 HD2 -0.04 -0.00 -0.13 -0.04 3.22 3.00 1mjfA1 ARG 150 HD3 -0.06 -0.07 -0.09 -0.04 3.22 2.96 1mjfA1 GLY 151 H -0.14 0.66 0.27 -0.55 8.43 8.68 1mjfA1 GLY 151 HA2 -0.16 0.05 0.24 -0.51 4.01 3.63 1mjfA1 GLY 151 HA3 -0.30 0.05 0.57 -0.51 4.01 3.82 1mjfA1 PHE 152 H 0.03 0.49 0.23 -0.55 8.34 8.53 1mjfA1 PHE 152 HA -0.00 0.16 0.89 -0.75 4.62 4.91 1mjfA1 PHE 152 HB2 0.03 0.01 -0.11 -0.04 3.15 3.04 1mjfA1 PHE 152 HB3 0.01 0.08 -0.07 -0.04 3.06 3.04 1mjfA1 PHE 152 HD2 0.04 0.02 -0.34 -0.04 7.28 6.96 1mjfA1 PHE 152 HE2 0.09 0.05 -0.34 -0.04 7.38 7.14 1mjfA1 PHE 152 HZ 0.28 -0.04 -0.24 -0.04 7.32 7.28 1mjfA1 ASP 153 H 0.07 0.44 0.41 -0.55 8.40 8.77 1mjfA1 ASP 153 HA -0.06 0.18 0.81 -0.75 4.63 4.80 1mjfA1 ASP 153 HB2 -0.12 -0.05 0.25 -0.04 2.71 2.74 1mjfA1 ASP 153 HB3 -0.63 0.05 0.09 -0.04 2.70 2.18 1mjfA1 VAL 154 H 0.00 0.33 0.24 -0.55 8.24 8.26 1mjfA1 VAL 154 HA -0.06 0.38 0.93 -0.75 4.13 4.62 1mjfA1 VAL 154 HB -0.08 -0.10 0.03 -0.04 2.12 1.92 1mjfA1 VAL 154 HG13 -0.09 -0.00 -0.18 -0.04 0.97 0.66 1mjfA1 VAL 154 HG23 -0.21 -0.00 -0.23 -0.04 0.95 0.46 1mjfA1 ILE 155 H 0.03 0.70 0.40 -0.55 8.25 8.84 1mjfA1 ILE 155 HA -0.07 0.18 0.97 -0.75 4.18 4.51 1mjfA1 ILE 155 HB 0.30 -0.00 0.15 -0.04 1.89 2.30 1mjfA1 ILE 155 HG12 -0.15 -0.03 -0.04 -0.04 1.49 1.23 1mjfA1 ILE 155 HG13 0.12 -0.03 -0.45 -0.04 1.21 0.81 1mjfA1 ILE 155 HG23 0.18 -0.03 -0.16 -0.04 0.93 0.87 1mjfA1 ILE 155 HD13 0.16 0.01 -0.13 -0.04 0.88 0.89 1mjfA1 ILE 156 H -0.07 0.76 0.36 -0.55 8.25 8.75 1mjfA1 ILE 156 HA -0.19 0.34 1.08 -0.75 4.18 4.66 1mjfA1 ILE 156 HB -0.07 -0.09 0.14 -0.04 1.89 1.83 1mjfA1 ILE 156 HG12 -0.12 0.13 -0.11 -0.04 1.49 1.35 1mjfA1 ILE 156 HG13 -0.10 -0.07 -0.43 -0.04 1.21 0.57 1mjfA1 ILE 156 HG23 -0.05 -0.02 -0.26 -0.04 0.93 0.55 1mjfA1 ILE 156 HD13 -0.11 -0.01 -0.15 -0.04 0.88 0.57 1mjfA1 ALA 157 H -0.22 0.79 0.40 -0.55 8.40 8.83 1mjfA1 ALA 157 HA 0.06 0.02 0.97 -0.75 4.34 4.64 1mjfA1 ALA 157 HB3 0.11 0.00 0.20 -0.04 1.41 1.68 1mjfA1 ASP 158 H 0.05 0.66 0.21 -0.55 8.40 8.78 1mjfA1 ASP 158 HA 0.23 0.17 0.81 -0.75 4.63 5.08 1mjfA1 ASP 158 HB2 0.12 0.08 -0.05 -0.04 2.71 2.81 1mjfA1 ASP 158 HB3 0.09 -0.03 0.10 -0.04 2.70 2.81 1mjfA1 SER 159 H 0.15 0.24 -0.16 -0.55 8.46 8.14 1mjfA1 SER 159 HA 0.06 -0.03 0.79 -0.75 4.49 4.56 1mjfA1 SER 159 HB2 0.05 -0.12 0.16 -0.04 3.95 4.00 1mjfA1 SER 159 HB3 0.03 -0.04 -0.01 -0.04 3.93 3.87 1mjfA1 THR 160 H 0.06 0.00 0.14 -0.55 8.28 7.93 1mjfA1 THR 160 HA 0.05 0.14 0.67 -0.75 4.39 4.50 1mjfA1 THR 160 HB 0.02 -0.00 0.19 -0.04 4.32 4.49 1mjfA1 THR 160 HG23 0.01 -0.02 0.04 -0.04 1.22 1.20 1mjfA1 ASP 161 H 0.04 0.07 0.12 -0.55 8.40 8.08 1mjfA1 ASP 161 HA 0.03 0.12 0.38 -0.75 4.63 4.40 1mjfA1 ASP 161 HB2 -0.05 -0.02 0.09 -0.04 2.71 2.68 1mjfA1 ASP 161 HB3 -0.21 0.06 0.05 -0.04 2.70 2.57 1mjfA1 PRO 162 HA -0.02 0.11 0.38 -0.51 4.44 4.40 1mjfA1 PRO 162 HB2 -0.25 0.04 0.02 -0.04 2.28 2.04 1mjfA1 PRO 162 HB3 -0.61 0.03 -0.08 -0.04 2.02 1.33 1mjfA1 PRO 162 HG2 -0.42 0.01 0.04 -0.04 2.03 1.62 1mjfA1 PRO 162 HG3 -0.88 0.10 -0.01 -0.04 2.03 1.21 1mjfA1 PRO 162 HD2 -0.34 0.03 0.14 -0.04 3.68 3.46 1mjfA1 PRO 162 HD3 -0.50 0.20 0.08 -0.04 3.65 3.39 1mjfA1 VAL 168 HA -0.14 0.01 0.23 -0.75 4.13 3.47 1mjfA1 VAL 168 HB -0.72 -0.00 0.06 -0.04 2.12 1.41 1mjfA1 VAL 168 HG13 -0.31 0.02 0.05 -0.04 0.97 0.69 1mjfA1 VAL 168 HG23 -0.37 -0.01 -0.07 -0.04 0.95 0.46 1mjfA1 LEU 169 H -0.16 0.25 0.12 -0.55 8.37 8.04 1mjfA1 LEU 169 HA -1.41 0.10 0.50 -0.75 4.35 2.78 1mjfA1 LEU 169 HB2 -0.25 0.06 0.04 -0.04 1.64 1.44 1mjfA1 LEU 169 HB3 -0.64 0.05 0.12 -0.04 1.64 1.13 1mjfA1 LEU 169 HG -0.23 0.00 0.06 -0.04 1.64 1.44 1mjfA1 LEU 169 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.79 1mjfA1 LEU 169 HD23 -0.54 -0.02 -0.08 -0.04 0.89 0.20 1mjfA1 PHE 170 H 0.06 0.06 -0.55 -0.55 8.34 7.36 1mjfA1 PHE 170 HA 0.03 0.26 0.69 -0.75 4.62 4.85 1mjfA1 PHE 170 HB2 0.01 -0.03 -0.09 -0.04 3.15 3.00 1mjfA1 PHE 170 HB3 0.13 0.04 0.11 -0.04 3.06 3.30 1mjfA1 PHE 170 HD2 0.09 -0.05 -0.14 -0.04 7.28 7.14 1mjfA1 PHE 170 HE2 0.08 0.05 -0.05 -0.04 7.38 7.41 1mjfA1 PHE 170 HZ 0.11 0.07 -0.05 -0.04 7.32 7.41 1mjfA1 SER 171 H -0.10 0.33 -0.22 -0.55 8.46 7.92 1mjfA1 SER 171 HA 0.09 0.21 0.72 -0.75 4.49 4.75 1mjfA1 SER 171 HB2 0.05 -0.06 0.12 -0.04 3.95 4.02 1mjfA1 SER 171 HB3 0.00 0.03 0.07 -0.04 3.93 4.00 1mjfA1 GLU 172 H 0.11 0.20 0.15 -0.55 8.60 8.51 1mjfA1 GLU 172 HA 0.26 0.17 0.38 -0.75 4.29 4.34 1mjfA1 GLU 173 H 0.08 0.06 -0.13 -0.55 8.60 8.07 1mjfA1 GLU 173 HA -0.05 0.12 0.40 -0.75 4.29 4.00 1mjfA1 GLU 173 HB2 0.11 0.00 0.10 -0.04 2.09 2.26 1mjfA1 GLU 173 HB3 0.30 -0.04 0.03 -0.04 1.99 2.24 1mjfA1 GLU 173 HG2 0.22 0.03 -0.11 -0.04 2.34 2.44 1mjfA1 GLU 173 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 1mjfA1 PHE 174 H 0.29 0.07 -0.29 -0.55 8.34 7.86 1mjfA1 PHE 174 HA 0.28 0.05 0.40 -0.75 4.62 4.59 1mjfA1 PHE 174 HB2 0.34 -0.00 0.10 -0.04 3.15 3.54 1mjfA1 PHE 174 HB3 -0.20 0.12 0.10 -0.04 3.06 3.04 1mjfA1 PHE 174 HD2 -0.29 0.04 -0.13 -0.04 7.28 6.86 1mjfA1 PHE 174 HE2 0.03 0.04 -0.10 -0.04 7.38 7.31 1mjfA1 PHE 174 HZ 0.13 -0.04 -0.08 -0.04 7.32 7.29 1mjfA1 TYR 175 H -0.07 0.41 -0.22 -0.55 8.29 7.86 1mjfA1 TYR 175 HA -0.37 0.01 0.34 -0.75 4.56 3.79 1mjfA1 TYR 175 HB2 -0.03 0.09 0.02 -0.04 3.06 3.10 1mjfA1 TYR 175 HB3 -0.06 0.00 -0.02 -0.04 2.98 2.86 1mjfA1 TYR 175 HD2 -0.08 -0.05 -0.25 -0.04 7.15 6.72 1mjfA1 TYR 175 HE2 0.19 0.03 -0.15 -0.04 6.85 6.88 1mjfA1 ARG 176 H -0.10 0.43 -0.30 -0.55 8.46 7.94 1mjfA1 ARG 176 HA -0.21 0.09 0.51 -0.75 4.34 3.97 1mjfA1 ARG 176 HB2 -0.29 0.07 0.14 -0.04 1.90 1.78 1mjfA1 ARG 176 HB3 -0.23 -0.02 0.01 -0.04 1.80 1.52 1mjfA1 ARG 176 HG2 -0.18 0.02 -0.02 -0.04 1.67 1.44 1mjfA1 ARG 176 HG3 -0.10 0.20 0.01 -0.04 1.67 1.73 1mjfA1 ARG 176 HD2 -0.13 -0.08 -0.05 -0.04 3.22 2.92 1mjfA1 ARG 176 HD3 -0.15 0.00 -0.02 -0.04 3.22 3.02 1mjfA1 TYR 177 H -0.22 0.38 -0.10 -0.55 8.29 7.80 1mjfA1 TYR 177 HA -0.10 0.06 0.46 -0.75 4.56 4.22 1mjfA1 TYR 177 HB2 -0.24 0.07 0.10 -0.04 3.06 2.95 1mjfA1 TYR 177 HB3 -0.17 0.07 -0.20 -0.04 2.98 2.64 1mjfA1 TYR 177 HD2 -0.13 0.00 -0.05 -0.04 7.15 6.93 1mjfA1 TYR 177 HE2 -0.07 -0.05 -0.05 -0.04 6.85 6.64 1mjfA1 VAL 178 H -0.26 0.44 -0.24 -0.55 8.24 7.63 1mjfA1 VAL 178 HA -0.10 0.02 0.40 -0.75 4.13 3.71 1mjfA1 VAL 178 HB -0.27 0.10 0.12 -0.04 2.12 2.03 1mjfA1 VAL 178 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.66 1mjfA1 VAL 178 HG23 -0.90 0.02 -0.05 -0.04 0.95 -0.01 1mjfA1 TYR 179 H -0.12 0.54 -0.17 -0.55 8.29 7.99 1mjfA1 TYR 179 HA -0.10 -0.02 0.28 -0.75 4.56 3.96 1mjfA1 TYR 179 HB2 -0.74 0.01 0.06 -0.04 3.06 2.35 1mjfA1 TYR 179 HB3 -0.30 0.08 0.12 -0.04 2.98 2.85 1mjfA1 TYR 179 HD2 -0.30 -0.03 -0.16 -0.04 7.15 6.62 1mjfA1 TYR 179 HE2 -0.01 -0.09 0.09 -0.04 6.85 6.79 1mjfA1 ASP 180 H 0.02 0.42 -0.27 -0.55 8.40 8.02 1mjfA1 ASP 180 HA -0.00 0.02 0.37 -0.75 4.63 4.26 1mjfA1 ASP 180 HB2 0.03 0.09 0.14 -0.04 2.71 2.94 1mjfA1 ASP 180 HB3 0.02 -0.05 -0.00 -0.04 2.70 2.63 1mjfA1 ALA 181 H 0.01 0.33 -0.35 -0.55 8.40 7.84 1mjfA1 ALA 181 HA 0.01 -0.02 0.53 -0.75 4.34 4.11 1mjfA1 ALA 181 HB3 0.13 0.00 0.18 -0.04 1.41 1.68 1mjfA1 LEU 182 H -0.03 0.36 -0.28 -0.55 8.37 7.88 1mjfA1 LEU 182 HA 0.08 0.01 0.64 -0.75 4.35 4.33 1mjfA1 LEU 182 HB2 -0.13 0.14 0.11 -0.04 1.64 1.72 1mjfA1 LEU 182 HB3 -0.02 0.14 0.01 -0.04 1.64 1.73 1mjfA1 LEU 182 HG 0.12 0.07 -0.11 -0.04 1.64 1.68 1mjfA1 LEU 182 HD13 0.24 -0.05 -0.26 -0.04 0.93 0.82 1mjfA1 LEU 182 HD23 0.12 -0.02 -0.20 -0.04 0.89 0.75 1mjfA1 ASN 183 H 0.02 0.58 0.21 -0.55 8.53 8.80 1mjfA1 ASN 183 HA -0.03 0.06 0.59 -0.75 4.76 4.63 1mjfA1 ASN 183 HB2 0.04 0.07 -0.06 -0.04 2.88 2.89 1mjfA1 ASN 183 HB3 0.03 -0.02 -0.04 -0.04 2.79 2.72 1mjfA1 ASN 183 HD21 -0.04 0.09 -0.23 -0.04 7.03 6.81 1mjfA1 ASN 183 HD22 0.02 -0.05 -0.18 -0.04 7.74 7.49 1mjfA1 ASN 184 H -0.00 0.15 0.03 -0.55 8.53 8.17 1mjfA1 ASN 184 HA 0.02 0.13 0.67 -0.75 4.76 4.82 1mjfA1 ASN 184 HB2 -0.04 0.07 -0.08 -0.04 2.88 2.79 1mjfA1 ASN 184 HB3 -0.00 -0.02 0.14 -0.04 2.79 2.86 1mjfA1 ASN 184 HD21 0.03 -0.07 -0.00 -0.04 7.03 6.95 1mjfA1 ASN 184 HD22 0.01 0.04 -0.02 -0.04 7.74 7.73 1mjfA1 PRO 185 HA 0.07 0.18 0.42 -0.51 4.44 4.60 1mjfA1 PRO 185 HB2 0.12 0.07 -0.07 -0.04 2.28 2.35 1mjfA1 PRO 185 HB3 0.05 -0.10 0.05 -0.04 2.02 1.97 1mjfA1 PRO 185 HG2 -0.08 0.00 0.04 -0.04 2.03 1.95 1mjfA1 PRO 185 HG3 -0.07 0.03 0.09 -0.04 2.03 2.04 1mjfA1 PRO 185 HD2 0.04 0.08 0.24 -0.04 3.68 3.99 1mjfA1 PRO 185 HD3 0.01 0.06 0.29 -0.04 3.65 3.96 1mjfA1 GLY 186 H 0.12 0.56 0.38 -0.55 8.43 8.94 1mjfA1 GLY 186 HA2 0.03 0.28 0.87 -0.51 4.01 4.68 1mjfA1 GLY 186 HA3 0.05 0.13 0.40 -0.51 4.01 4.08 1mjfA1 ILE 187 H -0.01 0.57 0.37 -0.55 8.25 8.63 1mjfA1 ILE 187 HA 0.07 0.24 1.07 -0.75 4.18 4.80 1mjfA1 ILE 187 HB 0.09 0.01 -0.15 -0.04 1.89 1.80 1mjfA1 ILE 187 HG12 -0.08 -0.07 -0.20 -0.04 1.49 1.10 1mjfA1 ILE 187 HG13 -0.07 0.13 0.07 -0.04 1.21 1.30 1mjfA1 ILE 187 HG23 -0.02 0.03 0.02 -0.04 0.93 0.92 1mjfA1 ILE 187 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 1mjfA1 TYR 188 H 0.04 0.82 0.44 -0.55 8.29 9.03 1mjfA1 TYR 188 HA -0.01 0.24 1.07 -0.75 4.56 5.11 1mjfA1 TYR 188 HB2 0.13 0.01 0.03 -0.04 3.06 3.19 1mjfA1 TYR 188 HB3 -0.29 -0.03 0.20 -0.04 2.98 2.82 1mjfA1 TYR 188 HD2 -0.08 -0.05 -0.10 -0.04 7.15 6.88 1mjfA1 TYR 188 HE2 0.22 -0.05 -0.13 -0.04 6.85 6.85 1mjfA1 VAL 189 H -0.54 0.60 0.46 -0.55 8.24 8.20 1mjfA1 VAL 189 HA -0.29 0.34 0.92 -0.75 4.13 4.34 1mjfA1 VAL 189 HB -0.15 -0.00 -0.04 -0.04 2.12 1.89 1mjfA1 VAL 189 HG13 -0.13 0.01 0.03 -0.04 0.97 0.83 1mjfA1 VAL 189 HG23 0.03 0.01 -0.08 -0.04 0.95 0.87 1mjfA1 THR 190 H -0.09 0.63 0.37 -0.55 8.28 8.64 1mjfA1 THR 190 HA -0.03 0.18 0.95 -0.75 4.39 4.74 1mjfA1 THR 190 HB -0.03 -0.06 -0.01 -0.04 4.32 4.18 1mjfA1 THR 190 HG23 0.22 0.01 -0.09 -0.04 1.22 1.32 1mjfA1 GLN 191 H 0.22 0.27 0.28 -0.55 8.47 8.69 1mjfA1 GLN 191 HA -0.16 0.18 0.83 -0.75 4.36 4.46 1mjfA1 GLN 191 HB2 0.55 -0.05 0.13 -0.04 2.15 2.73 1mjfA1 GLN 191 HB3 0.46 0.00 0.18 -0.04 2.02 2.62 1mjfA1 GLN 191 HG2 0.43 -0.00 0.06 -0.04 2.40 2.85 1mjfA1 GLN 191 HG3 0.34 -0.00 0.18 -0.04 2.39 2.87 1mjfA1 GLN 191 HE21 0.34 -0.06 -0.34 -0.04 6.97 6.87 1mjfA1 GLN 191 HE22 0.37 -0.05 -0.19 -0.04 7.69 7.77 1mjfA1 ALA 192 H -0.20 0.65 0.24 -0.55 8.40 8.53 1mjfA1 ALA 192 HA 0.25 0.16 0.75 -0.75 4.34 4.75 1mjfA1 ALA 192 HB3 0.06 0.00 -0.17 -0.04 1.41 1.26 1mjfA1 GLY 193 H -0.35 0.05 0.05 -0.55 8.43 7.63 1mjfA1 GLY 193 HA2 -0.53 -0.03 0.31 -0.51 4.01 3.25 1mjfA1 GLY 193 HA3 -0.23 0.18 0.34 -0.51 4.01 3.79 1mjfA1 SER 194 H -1.39 0.08 0.16 -0.55 8.46 6.77 1mjfA1 SER 194 HA -0.95 0.25 0.64 -0.75 4.49 3.67 1mjfA1 SER 194 HB2 -0.59 0.10 0.15 -0.04 3.95 3.56 1mjfA1 SER 194 HB3 -1.02 -0.10 0.16 -0.04 3.93 2.93 1mjfA1 VAL 195 H -0.39 0.60 0.33 -0.55 8.24 8.24 1mjfA1 VAL 195 HA -0.30 0.10 0.34 -0.75 4.13 3.53 1mjfA1 VAL 195 HB -0.45 0.07 0.11 -0.04 2.12 1.82 1mjfA1 VAL 195 HG13 -0.51 -0.01 -0.12 -0.04 0.97 0.30 1mjfA1 VAL 195 HG23 -0.21 0.00 -0.18 -0.04 0.95 0.52 1mjfA1 TYR 196 H -0.22 0.13 -0.18 -0.55 8.29 7.48 1mjfA1 TYR 196 HA -0.04 0.17 0.48 -0.75 4.56 4.41 1mjfA1 TYR 196 HB2 -0.20 0.00 0.00 -0.04 3.06 2.82 1mjfA1 TYR 196 HB3 -0.11 0.03 -0.02 -0.04 2.98 2.83 1mjfA1 TYR 196 HD2 -0.03 0.06 -0.00 -0.04 7.15 7.13 1mjfA1 TYR 196 HE2 0.05 -0.01 0.02 -0.04 6.85 6.87 1mjfA1 LEU 197 H -0.18 -0.01 -0.25 -0.55 8.37 7.39 1mjfA1 LEU 197 HA 0.04 0.25 0.72 -0.75 4.35 4.61 1mjfA1 LEU 197 HB2 -0.36 -0.06 0.02 -0.04 1.64 1.20 1mjfA1 LEU 197 HB3 0.04 0.05 0.08 -0.04 1.64 1.77 1mjfA1 LEU 197 HG -0.21 -0.12 -0.15 -0.04 1.64 1.12 1mjfA1 LEU 197 HD13 -0.46 0.00 -0.05 -0.04 0.93 0.38 1mjfA1 LEU 197 HD23 -0.07 0.09 -0.16 -0.04 0.89 0.71 1mjfA1 PHE 198 H -0.13 0.40 -0.02 -0.55 8.34 8.04 1mjfA1 PHE 198 HA -0.05 0.18 0.85 -0.75 4.62 4.85 1mjfA1 PHE 198 HB2 -0.31 0.11 0.16 -0.04 3.15 3.07 1mjfA1 PHE 198 HB3 -0.17 -0.01 0.23 -0.04 3.06 3.06 1mjfA1 PHE 198 HD2 -0.11 0.11 -0.02 -0.04 7.28 7.22 1mjfA1 PHE 198 HE2 0.24 0.03 0.05 -0.04 7.38 7.66 1mjfA1 PHE 198 HZ 0.06 0.06 0.04 -0.04 7.32 7.44 1mjfA1 THR 199 H 0.06 0.20 -0.40 -0.55 8.28 7.59 1mjfA1 THR 199 HA -0.06 0.18 0.22 -0.75 4.39 3.97 1mjfA1 THR 199 HB 0.05 -0.06 -0.00 -0.04 4.32 4.26 1mjfA1 THR 199 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.15 1mjfA1 ASP 200 H 0.03 0.11 -0.12 -0.55 8.40 7.87 1mjfA1 ASP 200 HA 0.01 0.12 0.48 -0.75 4.63 4.48 1mjfA1 ASP 200 HB2 0.00 -0.03 0.04 -0.04 2.71 2.68 1mjfA1 ASP 200 HB3 -0.00 0.04 -0.02 -0.04 2.70 2.69 1mjfA1 GLU 201 H -0.03 0.14 -0.38 -0.55 8.60 7.79 1mjfA1 GLU 201 HA -0.06 0.05 0.39 -0.75 4.29 3.91 1mjfA1 GLU 201 HB2 -0.13 0.18 0.12 -0.04 2.09 2.22 1mjfA1 GLU 201 HB3 -0.24 0.01 0.02 -0.04 1.99 1.74 1mjfA1 GLU 201 HG2 -0.28 0.03 0.03 -0.04 2.34 2.07 1mjfA1 GLU 201 HG3 -0.13 -0.01 -0.02 -0.04 2.34 2.14 1mjfA1 LEU 202 H -0.05 0.39 -0.07 -0.55 8.37 8.10 1mjfA1 LEU 202 HA 0.01 0.07 0.53 -0.75 4.35 4.20 1mjfA1 LEU 202 HB2 -0.12 0.14 0.07 -0.04 1.64 1.69 1mjfA1 LEU 202 HB3 -0.09 0.07 0.15 -0.04 1.64 1.73 1mjfA1 LEU 202 HG -0.10 0.01 -0.30 -0.04 1.64 1.20 1mjfA1 LEU 202 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.80 1mjfA1 LEU 202 HD23 -0.19 -0.01 -0.06 -0.04 0.89 0.59 1mjfA1 ILE 203 H -0.02 0.49 -0.13 -0.55 8.25 8.04 1mjfA1 ILE 203 HA 0.00 0.07 0.37 -0.75 4.18 3.87 1mjfA1 ILE 203 HB 0.00 0.02 0.14 -0.04 1.89 2.01 1mjfA1 ILE 203 HG12 -0.10 0.03 -0.04 -0.04 1.49 1.34 1mjfA1 ILE 203 HG13 -0.08 0.05 0.06 -0.04 1.21 1.20 1mjfA1 ILE 203 HG23 0.02 0.01 -0.14 -0.04 0.93 0.77 1mjfA1 ILE 203 HD13 -0.02 -0.04 -0.09 -0.04 0.88 0.70 1mjfA1 SER 204 H 0.04 0.48 -0.13 -0.55 8.46 8.30 1mjfA1 SER 204 HA 0.08 0.04 0.44 -0.75 4.49 4.30 1mjfA1 SER 204 HB2 0.06 -0.06 0.08 -0.04 3.95 3.99 1mjfA1 SER 204 HB3 0.04 0.04 0.13 -0.04 3.93 4.10 1mjfA1 ALA 205 H 0.13 0.50 -0.19 -0.55 8.40 8.29 1mjfA1 ALA 205 HA 0.34 0.05 0.45 -0.75 4.34 4.43 1mjfA1 ALA 205 HB3 0.36 0.02 0.12 -0.04 1.41 1.87 1mjfA1 TYR 206 H 0.23 0.54 -0.17 -0.55 8.29 8.34 1mjfA1 TYR 206 HA 0.04 -0.01 0.37 -0.75 4.56 4.20 1mjfA1 TYR 206 HB2 0.04 0.03 0.10 -0.04 3.06 3.19 1mjfA1 TYR 206 HB3 0.02 0.14 0.14 -0.04 2.98 3.25 1mjfA1 TYR 206 HD2 0.08 0.01 -0.12 -0.04 7.15 7.08 1mjfA1 TYR 206 HE2 0.15 0.06 -0.16 -0.04 6.85 6.86 1mjfA1 LYS 207 H 0.18 0.47 -0.22 -0.55 8.42 8.29 1mjfA1 LYS 207 HA 0.08 0.06 0.40 -0.75 4.32 4.11 1mjfA1 LYS 207 HB2 0.11 0.13 0.16 -0.04 1.87 2.23 1mjfA1 LYS 207 HB3 0.09 0.05 0.15 -0.04 1.79 2.04 1mjfA1 LYS 207 HG2 0.05 -0.04 -0.04 -0.04 1.46 1.39 1mjfA1 LYS 207 HG3 0.07 0.04 0.04 -0.04 1.46 1.57 1mjfA1 LYS 207 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.67 1mjfA1 LYS 207 HD3 0.06 -0.01 0.01 -0.04 1.68 1.69 1mjfA1 LYS 207 HE2 0.04 -0.05 -0.01 -0.04 2.99 2.93 1mjfA1 LYS 207 HE3 0.05 0.02 -0.08 -0.04 2.99 2.94 1mjfA1 GLU 208 H 0.12 0.51 -0.13 -0.55 8.60 8.56 1mjfA1 GLU 208 HA 0.08 0.01 0.43 -0.75 4.29 4.06 1mjfA1 GLU 208 HB2 0.38 0.16 0.02 -0.04 2.09 2.61 1mjfA1 GLU 208 HB3 0.28 -0.18 -0.02 -0.04 1.99 2.04 1mjfA1 GLU 208 HG2 0.16 0.36 0.12 -0.04 2.34 2.95 1mjfA1 GLU 208 HG3 0.21 -0.05 0.06 -0.04 2.34 2.51 1mjfA1 MET 209 H -0.07 0.54 -0.17 -0.55 8.47 8.22 1mjfA1 MET 209 HA -0.13 -0.03 0.42 -0.75 4.52 4.03 1mjfA1 MET 209 HB2 -0.26 0.14 0.12 -0.04 2.15 2.12 1mjfA1 MET 209 HB3 -0.20 -0.04 -0.01 -0.04 2.03 1.73 1mjfA1 MET 209 HG2 -1.15 -0.09 -0.04 -0.04 2.63 1.31 1mjfA1 MET 209 HG3 -0.76 0.15 -0.00 -0.04 2.56 1.91 1mjfA1 MET 209 HE3 -0.28 0.00 -0.36 -0.04 2.10 1.42 1mjfA1 LYS 210 H -0.17 0.50 -0.23 -0.55 8.42 7.97 1mjfA1 LYS 210 HA -0.13 0.03 0.33 -0.75 4.32 3.79 1mjfA1 LYS 210 HB2 -0.30 0.16 0.14 -0.04 1.87 1.83 1mjfA1 LYS 210 HB3 -0.08 0.03 0.03 -0.04 1.79 1.73 1mjfA1 LYS 210 HG2 -0.08 0.01 0.08 -0.04 1.46 1.43 1mjfA1 LYS 210 HG3 -0.21 -0.04 0.04 -0.04 1.46 1.21 1mjfA1 LYS 211 H -0.04 0.26 -0.39 -0.55 8.42 7.70 1mjfA1 LYS 211 HA -0.06 0.05 0.52 -0.75 4.32 4.08 1mjfA1 LYS 211 HB2 -0.03 0.16 0.10 -0.04 1.87 2.06 1mjfA1 LYS 211 HB3 -0.05 -0.09 0.06 -0.04 1.79 1.67 1mjfA1 LYS 211 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1mjfA1 LYS 211 HG3 -0.01 0.23 0.10 -0.04 1.46 1.74 1mjfA1 LYS 211 HD2 0.02 -0.03 0.07 -0.04 1.69 1.72 1mjfA1 LYS 211 HD3 -0.00 -0.06 0.02 -0.04 1.68 1.59 1mjfA1 LYS 211 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1mjfA1 LYS 211 HE3 0.03 0.08 -0.10 -0.04 2.99 2.96 1mjfA1 VAL 212 H -0.09 0.31 -0.39 -0.55 8.24 7.52 1mjfA1 VAL 212 HA -0.33 0.11 0.64 -0.75 4.13 3.80 1mjfA1 VAL 212 HB -0.34 0.04 0.10 -0.04 2.12 1.87 1mjfA1 VAL 212 HG13 -0.71 0.01 -0.27 -0.04 0.97 -0.03 1mjfA1 VAL 212 HG23 -0.11 -0.01 -0.14 -0.04 0.95 0.65 1mjfA1 PHE 213 H 0.04 0.46 0.17 -0.55 8.34 8.45 1mjfA1 PHE 213 HA -0.04 0.06 0.45 -0.75 4.62 4.33 1mjfA1 PHE 213 HB2 -0.07 0.07 0.04 -0.04 3.15 3.15 1mjfA1 PHE 213 HB3 0.06 0.00 0.21 -0.04 3.06 3.29 1mjfA1 PHE 213 HD2 0.01 0.14 -0.13 -0.04 7.28 7.26 1mjfA1 PHE 213 HE2 -0.17 -0.02 -0.11 -0.04 7.38 7.04 1mjfA1 PHE 213 HZ -0.29 -0.06 -0.05 -0.04 7.32 6.88 1mjfA1 ASP 214 H 0.35 0.39 0.41 -0.55 8.40 9.00 1mjfA1 ASP 214 HA 0.05 0.10 0.63 -0.75 4.63 4.66 1mjfA1 ASP 214 HB2 0.19 0.10 0.20 -0.04 2.71 3.16 1mjfA1 ASP 214 HB3 0.11 -0.03 0.11 -0.04 2.70 2.84 1mjfA1 ARG 215 H 0.16 0.25 0.22 -0.55 8.46 8.54 1mjfA1 ARG 215 HA -0.04 0.18 0.61 -0.75 4.34 4.32 1mjfA1 ARG 215 HB2 0.17 -0.06 0.06 -0.04 1.90 2.02 1mjfA1 ARG 215 HB3 -0.15 -0.00 0.04 -0.04 1.80 1.65 1mjfA1 ARG 215 HG2 0.02 -0.01 0.04 -0.04 1.67 1.68 1mjfA1 ARG 215 HG3 0.07 0.06 -0.55 -0.04 1.67 1.21 1mjfA1 ARG 215 HD2 0.11 -0.01 -0.03 -0.04 3.22 3.26 1mjfA1 ARG 215 HD3 0.19 0.01 0.03 -0.04 3.22 3.41 1mjfA1 VAL 216 H -0.19 0.26 0.16 -0.55 8.24 7.92 1mjfA1 VAL 216 HA -0.10 0.35 1.01 -0.75 4.13 4.64 1mjfA1 VAL 216 HB -0.33 -0.02 0.06 -0.04 2.12 1.79 1mjfA1 VAL 216 HG13 -0.26 0.02 -0.03 -0.04 0.97 0.66 1mjfA1 VAL 216 HG23 -0.15 -0.02 -0.33 -0.04 0.95 0.40 1mjfA1 TYR 217 H 0.14 0.55 0.35 -0.55 8.29 8.78 1mjfA1 TYR 217 HA 0.04 0.17 0.86 -0.75 4.56 4.88 1mjfA1 TYR 217 HB2 -0.02 -0.05 -0.02 -0.04 3.06 2.94 1mjfA1 TYR 217 HB3 0.31 0.10 -0.00 -0.04 2.98 3.35 1mjfA1 TYR 217 HD2 -0.05 0.05 -0.14 -0.04 7.15 6.96 1mjfA1 TYR 217 HE2 0.01 0.04 -0.06 -0.04 6.85 6.80 1mjfA1 TYR 218 H -0.31 0.24 0.21 -0.55 8.29 7.87 1mjfA1 TYR 218 HA 0.22 0.28 0.99 -0.75 4.56 5.30 1mjfA1 TYR 218 HB2 0.07 0.02 0.07 -0.04 3.06 3.18 1mjfA1 TYR 218 HB3 0.10 -0.00 0.03 -0.04 2.98 3.06 1mjfA1 TYR 218 HD2 0.04 0.04 -0.23 -0.04 7.15 6.96 1mjfA1 TYR 218 HE2 0.01 0.04 -0.05 -0.04 6.85 6.81 1mjfA1 TYR 219 H 0.18 0.57 0.37 -0.55 8.29 8.86 1mjfA1 TYR 219 HA 0.28 0.14 0.27 -0.75 4.56 4.49 1mjfA1 TYR 219 HB2 -0.06 0.35 0.10 -0.04 3.06 3.41 1mjfA1 TYR 219 HB3 -0.05 0.04 -0.07 -0.04 2.98 2.86 1mjfA1 TYR 219 HD2 0.16 0.05 -0.33 -0.04 7.15 6.99 1mjfA1 TYR 219 HE2 -0.34 -0.04 -0.24 -0.04 6.85 6.19 1mjfA1 SER 220 H 0.34 0.57 0.35 -0.55 8.46 9.17 1mjfA1 SER 220 HA 0.30 0.24 0.96 -0.75 4.49 5.24 1mjfA1 SER 220 HB2 0.07 -0.14 -0.00 -0.04 3.95 3.84 1mjfA1 SER 220 HB3 0.08 -0.03 -0.10 -0.04 3.93 3.84 1mjfA1 PHE 221 H 0.45 0.45 0.33 -0.55 8.34 9.02 1mjfA1 PHE 221 HA 0.17 0.18 0.56 -0.75 4.62 4.78 1mjfA1 PHE 221 HB2 0.21 0.09 -0.22 -0.04 3.15 3.19 1mjfA1 PHE 221 HB3 0.31 -0.06 -0.04 -0.04 3.06 3.23 1mjfA1 PHE 221 HD2 0.12 0.04 -0.16 -0.04 7.28 7.24 1mjfA1 PHE 221 HE2 0.15 -0.04 -0.02 -0.04 7.38 7.43 1mjfA1 PHE 221 HZ 0.24 0.05 -0.31 -0.04 7.32 7.26 1mjfA1 PRO 222 HA 0.07 -0.04 0.70 -0.51 4.44 4.67 1mjfA1 PRO 222 HB2 -0.03 0.01 0.09 -0.04 2.28 2.32 1mjfA1 PRO 222 HB3 -0.07 0.02 0.09 -0.04 2.02 2.02 1mjfA1 PRO 222 HG2 -0.55 0.03 0.16 -0.04 2.03 1.63 1mjfA1 PRO 222 HG3 -0.33 0.06 0.09 -0.04 2.03 1.81 1mjfA1 PRO 222 HD2 -2.07 0.16 0.20 -0.04 3.68 1.93 1mjfA1 PRO 222 HD3 -0.40 0.15 0.10 -0.04 3.65 3.46 1mjfA1 VAL 223 H 0.22 0.16 0.20 -0.55 8.24 8.26 1mjfA1 VAL 223 HA 0.07 0.14 0.51 -0.75 4.13 4.11 1mjfA1 VAL 223 HB -0.04 -0.06 0.02 -0.04 2.12 2.00 1mjfA1 VAL 223 HG13 -0.87 -0.02 -0.32 -0.04 0.97 -0.29 1mjfA1 VAL 223 HG23 0.35 0.10 -0.07 -0.04 0.95 1.29 1mjfA1 ILE 224 H -0.09 0.17 0.10 -0.55 8.25 7.88 1mjfA1 ILE 224 HA 0.02 0.07 0.49 -0.75 4.18 4.00 1mjfA1 ILE 224 HB -0.03 -0.02 0.15 -0.04 1.89 1.95 1mjfA1 ILE 224 HG12 0.15 0.03 0.02 -0.04 1.49 1.65 1mjfA1 ILE 224 HG13 0.06 0.06 0.04 -0.04 1.21 1.33 1mjfA1 ILE 224 HG23 0.18 0.01 -0.07 -0.04 0.93 1.01 1mjfA1 ILE 224 HD13 0.15 0.02 0.09 -0.04 0.88 1.09 1mjfA1 GLY 225 H 0.05 0.21 0.12 -0.55 8.43 8.26 1mjfA1 GLY 225 HA2 0.40 0.00 0.23 -0.51 4.01 4.13 1mjfA1 GLY 225 HA3 0.05 0.09 0.58 -0.51 4.01 4.21 1mjfA1 TYR 226 H 0.03 0.36 -0.36 -0.55 8.29 7.77 1mjfA1 TYR 226 HA -0.02 0.13 0.79 -0.75 4.56 4.71 1mjfA1 TYR 226 HB2 -0.20 0.06 -0.16 -0.04 3.06 2.71 1mjfA1 TYR 226 HB3 -0.59 -0.00 -0.04 -0.04 2.98 2.31 1mjfA1 TYR 226 HD2 -1.17 -0.02 -0.47 -0.04 7.15 5.44 1mjfA1 TYR 226 HE2 -0.76 -0.06 -0.34 -0.04 6.85 5.65 1mjfA1 ALA 227 H 0.22 0.09 0.07 -0.55 8.40 8.23 1mjfA1 ALA 227 HA 0.01 0.06 0.48 -0.75 4.34 4.13 1mjfA1 ALA 227 HB3 -0.76 -0.00 0.05 -0.04 1.41 0.65 1mjfA1 SER 228 H 0.04 0.12 0.20 -0.55 8.46 8.28 1mjfA1 SER 228 HA 0.17 0.01 0.53 -0.75 4.49 4.45 1mjfA1 SER 228 HB2 0.08 0.13 0.09 -0.04 3.95 4.20 1mjfA1 SER 228 HB3 0.06 -0.00 0.07 -0.04 3.93 4.02 1mjfA1 PRO 229 HA 0.13 0.02 0.45 -0.51 4.44 4.53 1mjfA1 PRO 229 HB2 0.06 0.11 -0.07 -0.04 2.28 2.34 1mjfA1 PRO 229 HB3 0.01 0.02 -0.09 -0.04 2.02 1.92 1mjfA1 PRO 229 HG2 -0.21 -0.00 -0.04 -0.04 2.03 1.73 1mjfA1 PRO 229 HG3 -0.15 0.07 -0.01 -0.04 2.03 1.90 1mjfA1 PRO 229 HD2 -0.46 -0.07 0.24 -0.04 3.68 3.35 1mjfA1 PRO 229 HD3 -0.14 0.15 0.30 -0.04 3.65 3.91 1mjfA1 TRP 230 H 0.39 0.56 0.38 -0.55 7.97 8.75 1mjfA1 TRP 230 HA -0.05 0.06 0.89 -0.75 4.62 4.77 1mjfA1 TRP 230 HB2 0.19 -0.06 0.11 -0.04 3.23 3.43 1mjfA1 TRP 230 HB3 0.08 0.06 0.03 -0.04 3.23 3.36 1mjfA1 TRP 230 HD1 -0.59 0.13 -0.01 -0.04 7.22 6.71 1mjfA1 TRP 230 HE1 0.01 -0.02 0.00 -0.04 10.20 10.15 1mjfA1 TRP 230 HE3 0.05 0.34 -0.10 -0.04 7.59 7.83 1mjfA1 TRP 230 HZ2 0.03 0.04 0.00 -0.04 7.44 7.47 1mjfA1 TRP 230 HZ3 -0.12 -0.07 0.08 -0.04 7.13 6.98 1mjfA1 TRP 230 HH2 0.05 0.02 0.05 -0.04 7.19 7.27 1mjfA1 ALA 231 H -0.80 0.59 0.25 -0.55 8.40 7.89 1mjfA1 ALA 231 HA -0.07 0.33 0.96 -0.75 4.34 4.81 1mjfA1 ALA 231 HB3 -0.24 0.01 -0.04 -0.04 1.41 1.09 1mjfA1 PHE 232 H -0.06 0.70 0.39 -0.55 8.34 8.82 1mjfA1 PHE 232 HA -0.08 0.15 0.91 -0.75 4.62 4.84 1mjfA1 PHE 232 HB2 -1.76 -0.01 -0.06 -0.04 3.15 1.27 1mjfA1 PHE 232 HB3 -0.56 0.07 -0.06 -0.04 3.06 2.47 1mjfA1 PHE 232 HD2 -0.11 0.05 -0.29 -0.04 7.28 6.89 1mjfA1 PHE 232 HE2 0.05 -0.05 -0.12 -0.04 7.38 7.22 1mjfA1 PHE 232 HZ 0.11 -0.05 -0.08 -0.04 7.32 7.26 1mjfA1 LEU 233 H 0.07 0.55 0.30 -0.55 8.37 8.75 1mjfA1 LEU 233 HA 0.15 0.30 1.11 -0.75 4.35 5.16 1mjfA1 LEU 233 HB2 0.14 -0.06 0.06 -0.04 1.64 1.74 1mjfA1 LEU 233 HB3 0.11 0.06 -0.02 -0.04 1.64 1.76 1mjfA1 LEU 233 HG 0.13 -0.12 -0.26 -0.04 1.64 1.35 1mjfA1 LEU 233 HD13 0.22 0.02 -0.10 -0.04 0.93 1.02 1mjfA1 LEU 233 HD23 0.34 0.04 0.05 -0.04 0.89 1.27 1mjfA1 VAL 234 H 0.07 0.70 0.36 -0.55 8.24 8.82 1mjfA1 VAL 234 HA -0.16 0.33 1.13 -0.75 4.13 4.68 1mjfA1 VAL 234 HB -0.21 -0.11 0.07 -0.04 2.12 1.84 1mjfA1 VAL 234 HG13 -0.48 0.02 -0.18 -0.04 0.97 0.29 1mjfA1 VAL 234 HG23 -0.46 -0.01 -0.23 -0.04 0.95 0.21 1mjfA1 GLY 235 H -0.26 0.55 0.35 -0.55 8.43 8.53 1mjfA1 GLY 235 HA2 -0.48 0.30 1.04 -0.51 4.01 4.36 1mjfA1 GLY 235 HA3 -1.94 -0.03 0.41 -0.51 4.01 1.94 1mjfA1 VAL 236 H 0.05 0.62 0.37 -0.55 8.24 8.73 1mjfA1 VAL 236 HA 0.12 0.27 1.07 -0.75 4.13 4.84 1mjfA1 VAL 236 HB 0.18 -0.10 0.18 -0.04 2.12 2.35 1mjfA1 VAL 236 HG13 0.17 0.02 -0.22 -0.04 0.97 0.90 1mjfA1 VAL 236 HG23 0.18 0.01 -0.15 -0.04 0.95 0.94 1mjfA1 LYS 237 H 0.17 0.71 0.31 -0.55 8.42 9.06 1mjfA1 LYS 237 HA 0.26 0.03 0.92 -0.75 4.32 4.78 1mjfA1 LYS 237 HB2 -0.24 -0.01 0.06 -0.04 1.87 1.65 1mjfA1 LYS 237 HB3 -0.04 0.06 0.20 -0.04 1.79 1.97 1mjfA1 LYS 237 HG2 -0.15 -0.07 -0.18 -0.04 1.46 1.03 1mjfA1 LYS 237 HG3 -0.33 -0.10 0.04 -0.04 1.46 1.03 1mjfA1 LYS 237 HD2 -1.48 -0.01 0.03 -0.04 1.69 0.19 1mjfA1 LYS 237 HD3 -0.36 0.10 -0.17 -0.04 1.68 1.20 1mjfA1 LYS 237 HE2 -0.20 -0.15 -0.18 -0.04 2.99 2.41 1mjfA1 LYS 237 HE3 -0.44 -0.13 -0.05 -0.04 2.99 2.32 1mjfA1 GLY 238 H 0.14 0.14 0.16 -0.55 8.43 8.32 1mjfA1 GLY 238 HA2 0.07 0.04 0.34 -0.51 4.01 3.95 1mjfA1 GLY 238 HA3 0.06 0.06 0.67 -0.51 4.01 4.30 1mjfA1 ASP 239 H 0.06 0.18 0.08 -0.55 8.40 8.18 1mjfA1 ASP 239 HA 0.08 0.17 0.53 -0.75 4.63 4.65 1mjfA1 ASP 239 HB2 0.04 -0.03 0.02 -0.04 2.71 2.71 1mjfA1 ASP 239 HB3 0.04 0.02 0.22 -0.04 2.70 2.93 1mjfA1 ILE 240 H 0.12 0.34 -0.00 -0.55 8.25 8.16 1mjfA1 ILE 240 HA 0.07 0.19 0.78 -0.75 4.18 4.47 1mjfA1 ILE 240 HB 0.15 -0.04 -0.05 -0.04 1.89 1.90 1mjfA1 ILE 240 HG12 0.06 0.10 -0.09 -0.04 1.49 1.52 1mjfA1 ILE 240 HG13 0.10 -0.15 -0.48 -0.04 1.21 0.64 1mjfA1 ILE 240 HG23 0.13 0.02 -0.38 -0.04 0.93 0.66 1mjfA1 ILE 240 HD13 0.23 0.03 -0.23 -0.04 0.88 0.87 1mjfA1 ASP 241 H 0.07 0.25 0.02 -0.55 8.40 8.19 1mjfA1 ASP 241 HA 0.17 0.09 0.74 -0.75 4.63 4.87 1mjfA1 ASP 241 HB2 0.07 0.03 0.03 -0.04 2.71 2.80 1mjfA1 ASP 241 HB3 0.05 0.06 0.17 -0.04 2.70 2.93 1mjfA1 PHE 242 H 0.01 0.23 0.02 -0.55 8.34 8.05 1mjfA1 PHE 242 HA -0.09 0.20 0.30 -0.75 4.62 4.27 1mjfA1 PHE 242 HB2 -0.44 0.04 -0.06 -0.04 3.15 2.65 1mjfA1 PHE 242 HB3 -1.85 -0.02 -0.05 -0.04 3.06 1.10 1mjfA1 PHE 242 HD2 -0.14 0.02 -0.16 -0.04 7.28 6.96 1mjfA1 PHE 242 HE2 -0.09 -0.03 -0.39 -0.04 7.38 6.82 1mjfA1 PHE 242 HZ -0.40 -0.01 -0.19 -0.04 7.32 6.68 1mjfA1 THR 243 H -0.09 0.01 -0.36 -0.55 8.28 7.29 1mjfA1 THR 243 HA -0.10 0.15 0.54 -0.75 4.39 4.23 1mjfA1 THR 243 HB -0.18 -0.01 0.10 -0.04 4.32 4.19 1mjfA1 THR 243 HG23 -0.29 -0.00 -0.02 -0.04 1.22 0.86 1mjfA1 LYS 244 H -0.00 0.48 -0.44 -0.55 8.42 7.90 1mjfA1 LYS 244 HA 0.07 0.07 0.81 -0.75 4.32 4.52 1mjfA1 LYS 244 HB2 0.01 0.10 0.06 -0.04 1.87 2.01 1mjfA1 LYS 244 HB3 0.01 0.02 -0.04 -0.04 1.79 1.74 1mjfA1 ILE 245 H -0.04 0.12 0.10 -0.55 8.25 7.89 1mjfA1 ILE 245 HA -0.10 0.37 0.59 -0.75 4.18 4.28 1mjfA1 ILE 245 HB -0.17 -0.01 -0.13 -0.04 1.89 1.54 1mjfA1 ILE 245 HG12 -0.45 0.01 -0.11 -0.04 1.49 0.90 1mjfA1 ILE 245 HG13 -0.12 -0.09 -0.04 -0.04 1.21 0.93 1mjfA1 ILE 245 HG23 -0.65 0.02 -0.30 -0.04 0.93 -0.04 1mjfA1 ILE 245 HD13 -0.13 0.04 -0.24 -0.04 0.88 0.51 1mjfA1 ASP 246 H -0.04 0.54 0.09 -0.55 8.40 8.45 1mjfA1 ASP 246 HA -0.02 0.04 0.64 -0.75 4.63 4.53 1mjfA1 ASP 246 HB2 -0.00 0.31 0.16 -0.04 2.71 3.13 1mjfA1 ASP 246 HB3 0.01 -0.03 0.24 -0.04 2.70 2.87 1mjfA1 ARG 247 H -0.03 0.27 0.21 -0.55 8.46 8.36 1mjfA1 ARG 247 HA -0.05 0.08 0.26 -0.75 4.34 3.87 1mjfA1 ARG 247 HB2 -0.03 -0.00 0.13 -0.04 1.90 1.96 1mjfA1 ARG 247 HB3 -0.04 0.01 -0.01 -0.04 1.80 1.72 1mjfA1 ARG 247 HG2 -0.04 -0.00 -0.04 -0.04 1.67 1.55 1mjfA1 ARG 247 HG3 -0.04 0.12 0.00 -0.04 1.67 1.72 1mjfA1 ARG 247 HD2 -0.01 0.03 0.05 -0.04 3.22 3.24 1mjfA1 ARG 247 HD3 -0.02 -0.01 0.06 -0.04 3.22 3.21 1mjfA1 GLU 248 H -0.02 0.10 -0.10 -0.55 8.60 8.03 1mjfA1 GLU 248 HA -0.03 0.12 0.50 -0.75 4.29 4.13 1mjfA1 GLU 248 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 1mjfA1 GLU 248 HB3 -0.02 0.07 -0.02 -0.04 1.99 1.98 1mjfA1 GLU 248 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 1mjfA1 GLU 248 HG3 -0.01 0.04 0.02 -0.04 2.34 2.34 1mjfA1 ARG 249 H -0.02 0.08 -0.20 -0.55 8.46 7.77 1mjfA1 ARG 249 HA -0.03 0.09 0.51 -0.75 4.34 4.16 1mjfA1 ARG 249 HB2 0.01 0.08 0.09 -0.04 1.90 2.04 1mjfA1 ARG 249 HB3 0.02 0.04 -0.03 -0.04 1.80 1.80 1mjfA1 ARG 249 HG2 0.00 -0.02 0.01 -0.04 1.67 1.63 1mjfA1 ARG 249 HG3 0.01 -0.07 0.03 -0.04 1.67 1.61 1mjfA1 ARG 249 HD2 0.08 -0.01 -0.01 -0.04 3.22 3.24 1mjfA1 ARG 249 HD3 0.04 -0.00 0.01 -0.04 3.22 3.23 1mjfA1 ALA 250 H -0.04 0.34 -0.30 -0.55 8.40 7.85 1mjfA1 ALA 250 HA -0.08 0.04 0.31 -0.75 4.34 3.85 1mjfA1 ALA 250 HB3 -0.08 0.02 -0.01 -0.04 1.41 1.29 1mjfA1 LYS 251 H -0.06 0.36 -0.27 -0.55 8.42 7.90 1mjfA1 LYS 251 HA -0.07 -0.00 0.34 -0.75 4.32 3.83 1mjfA1 LYS 251 HB2 -0.05 0.14 0.12 -0.04 1.87 2.04 1mjfA1 LYS 251 HB3 -0.05 -0.04 0.01 -0.04 1.79 1.67 1mjfA1 LYS 251 HG2 -0.05 -0.06 0.03 -0.04 1.46 1.34 1mjfA1 LYS 251 HG3 -0.05 0.14 0.08 -0.04 1.46 1.58 1mjfA1 LYS 252 H -0.07 0.27 -0.48 -0.55 8.42 7.58 1mjfA1 LYS 252 HA -0.06 0.03 0.53 -0.75 4.32 4.07 1mjfA1 LYS 252 HB2 -0.08 0.17 0.07 -0.04 1.87 1.99 1mjfA1 LYS 252 HB3 -0.07 -0.05 0.08 -0.04 1.79 1.71 1mjfA1 LEU 253 H -0.13 0.33 -0.33 -0.55 8.37 7.69 1mjfA1 LEU 253 HA -0.16 0.05 0.51 -0.75 4.35 3.99 1mjfA1 LEU 253 HB2 -0.20 0.11 0.04 -0.04 1.64 1.54 1mjfA1 LEU 253 HB3 -0.32 -0.07 -0.09 -0.04 1.64 1.12 1mjfA1 LEU 253 HG -0.23 0.18 -0.01 -0.04 1.64 1.54 1mjfA1 LEU 253 HD13 -0.28 -0.04 -0.09 -0.04 0.93 0.48 1mjfA1 LEU 253 HD23 -0.55 0.00 -0.14 -0.04 0.89 0.16 1mjfA1 GLN 254 H -0.09 0.14 0.15 -0.55 8.47 8.12 1mjfA1 GLN 254 HA -0.05 0.15 0.79 -0.75 4.36 4.50 1mjfA1 GLN 254 HB2 -0.02 -0.04 0.20 -0.04 2.15 2.25 1mjfA1 GLN 254 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.93 1mjfA1 GLN 254 HG2 -0.03 0.01 0.02 -0.04 2.40 2.36 1mjfA1 GLN 254 HG3 -0.04 0.10 0.01 -0.04 2.39 2.42 1mjfA1 GLN 254 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 1mjfA1 GLN 254 HE22 -0.00 -0.04 -0.00 -0.04 7.69 7.61 1mjfA1 LEU 255 H -0.05 0.35 0.09 -0.55 8.37 8.21 1mjfA1 LEU 255 HA 0.02 0.05 0.89 -0.75 4.35 4.55 1mjfA1 LEU 255 HB2 -0.08 0.07 -0.03 -0.04 1.64 1.56 1mjfA1 LEU 255 HB3 -0.02 -0.01 -0.05 -0.04 1.64 1.52 1mjfA1 LEU 255 HG -0.16 -0.02 -0.59 -0.04 1.64 0.82 1mjfA1 LEU 255 HD13 -0.16 0.04 -0.10 -0.04 0.93 0.67 1mjfA1 LEU 255 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.65 1mjfA1 GLU 256 H 0.09 -0.00 0.14 -0.55 8.60 8.28 1mjfA1 GLU 256 HA -0.11 0.28 0.87 -0.75 4.29 4.58 1mjfA1 GLU 256 HB2 -0.03 -0.09 0.02 -0.04 2.09 1.94 1mjfA1 GLU 256 HB3 -0.34 0.02 0.06 -0.04 1.99 1.69 1mjfA1 GLU 256 HG2 0.00 -0.04 -0.28 -0.04 2.34 1.99 1mjfA1 GLU 256 HG3 -0.02 -0.02 -0.05 -0.04 2.34 2.20 1mjfA1 TYR 257 H 0.18 -0.07 0.06 -0.55 8.29 7.91 1mjfA1 TYR 257 HA 0.19 0.27 0.91 -0.75 4.56 5.17 1mjfA1 TYR 257 HB2 0.06 -0.05 0.02 -0.04 3.06 3.05 1mjfA1 TYR 257 HB3 0.35 0.10 -0.04 -0.04 2.98 3.34 1mjfA1 TYR 257 HD2 0.17 0.01 -0.11 -0.04 7.15 7.18 1mjfA1 TYR 257 HE2 0.10 -0.01 -0.04 -0.04 6.85 6.86 1mjfA1 TYR 258 H 0.20 -0.00 0.06 -0.55 8.29 8.00 1mjfA1 TYR 258 HA 0.07 0.11 0.53 -0.75 4.56 4.53 1mjfA1 TYR 258 HB2 -0.31 0.01 -0.12 -0.04 3.06 2.60 1mjfA1 TYR 258 HB3 -0.05 -0.07 -0.04 -0.04 2.98 2.78 1mjfA1 TYR 258 HD2 -0.01 -0.01 -0.14 -0.04 7.15 6.94 1mjfA1 TYR 258 HE2 -0.02 0.05 -0.24 -0.04 6.85 6.60 1mjfA1 ASP 259 H -0.04 0.19 -0.03 -0.55 8.40 7.97 1mjfA1 ASP 259 HA -0.25 0.23 0.64 -0.75 4.63 4.50 1mjfA1 ASP 259 HB2 -0.00 0.16 -0.09 -0.04 2.71 2.74 1mjfA1 ASP 259 HB3 -0.03 -0.01 0.12 -0.04 2.70 2.74 1mjfA1 PRO 260 HA -0.40 0.08 0.26 -0.51 4.44 3.87 1mjfA1 PRO 260 HB2 -0.19 0.03 -0.15 -0.04 2.28 1.93 1mjfA1 PRO 260 HB3 -0.26 0.06 -0.06 -0.04 2.02 1.72 1mjfA1 PRO 260 HG2 -0.22 0.05 -0.06 -0.04 2.03 1.75 1mjfA1 PRO 260 HG3 -0.25 0.12 -0.07 -0.04 2.03 1.79 1mjfA1 PRO 260 HD2 -0.36 0.18 0.14 -0.04 3.68 3.60 1mjfA1 PRO 260 HD3 -0.95 0.14 -0.32 -0.04 3.65 2.48 1mjfA1 LEU 261 H -0.16 0.13 -0.35 -0.55 8.37 7.44 1mjfA1 LEU 261 HA -0.06 0.10 0.48 -0.75 4.35 4.12 1mjfA1 LEU 261 HB2 -0.07 -0.01 -0.02 -0.04 1.64 1.50 1mjfA1 LEU 261 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.56 1mjfA1 LEU 261 HG -0.07 0.04 -0.03 -0.04 1.64 1.53 1mjfA1 LEU 261 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.84 1mjfA1 LEU 261 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.71 1mjfA1 MET 262 H -0.07 0.32 -0.39 -0.55 8.47 7.77 1mjfA1 MET 262 HA 0.01 0.16 0.78 -0.75 4.52 4.72 1mjfA1 MET 262 HB2 -0.00 0.06 0.13 -0.04 2.15 2.30 1mjfA1 MET 262 HB3 0.01 -0.07 0.18 -0.04 2.03 2.11 1mjfA1 MET 262 HG2 -0.02 -0.07 -0.21 -0.04 2.63 2.29 1mjfA1 MET 262 HG3 -0.00 0.01 -0.02 -0.04 2.56 2.50 1mjfA1 MET 262 HE3 0.01 -0.01 0.01 -0.04 2.10 2.06 1mjfA1 HIS 263 H 0.08 0.35 -0.35 -0.55 8.41 7.95 1mjfA1 HIS 263 HA 0.01 0.03 0.22 -0.75 4.63 4.13 1mjfA1 HIS 263 HB2 -0.04 0.19 0.10 -0.04 3.26 3.47 1mjfA1 HIS 263 HB3 -0.02 -0.00 0.03 -0.04 3.20 3.17 1mjfA1 HIS 263 HD2 -0.08 0.05 -0.52 -0.04 6.97 6.38 1mjfA1 HIS 263 HE1 -0.76 -0.05 -0.08 -0.04 7.75 6.81 1mjfA1 GLU 264 H 0.05 0.10 -0.21 -0.55 8.60 8.00 1mjfA1 GLU 264 HA 0.12 0.12 0.44 -0.75 4.29 4.21 1mjfA1 GLU 264 HB2 0.05 0.02 0.07 -0.04 2.09 2.18 1mjfA1 GLU 264 HB3 0.04 0.03 0.08 -0.04 1.99 2.10 1mjfA1 GLU 264 HG2 0.05 0.05 -0.33 -0.04 2.34 2.07 1mjfA1 GLU 264 HG3 0.03 0.00 -0.06 -0.04 2.34 2.27 1mjfA1 THR 265 H 0.03 0.41 -0.36 -0.55 8.28 7.82 1mjfA1 THR 265 HA 0.07 0.07 0.54 -0.75 4.39 4.31 1mjfA1 THR 265 HB 0.04 -0.06 0.11 -0.04 4.32 4.37 1mjfA1 THR 265 HG23 0.03 -0.02 0.01 -0.04 1.22 1.20 1mjfA1 LEU 266 H -0.11 0.45 -0.23 -0.55 8.37 7.94 1mjfA1 LEU 266 HA 0.03 0.02 0.47 -0.75 4.35 4.11 1mjfA1 LEU 266 HB2 -0.21 -0.04 0.13 -0.04 1.64 1.48 1mjfA1 LEU 266 HB3 -1.15 0.11 0.06 -0.04 1.64 0.62 1mjfA1 LEU 266 HG -0.73 -0.02 -0.09 -0.04 1.64 0.76 1mjfA1 LEU 266 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 1mjfA1 LEU 266 HD23 -1.07 -0.00 -0.08 -0.04 0.89 -0.31 1mjfA1 PHE 267 H 0.02 0.25 -0.49 -0.55 8.34 7.57 1mjfA1 PHE 267 HA 0.18 0.10 0.43 -0.75 4.62 4.58 1mjfA1 PHE 267 HB2 0.01 0.07 0.09 -0.04 3.15 3.27 1mjfA1 PHE 267 HB3 0.04 -0.02 0.17 -0.04 3.06 3.21 1mjfA1 PHE 267 HD2 -0.05 0.24 0.09 -0.04 7.28 7.52 1mjfA1 PHE 267 HE2 -0.17 -0.02 -0.13 -0.04 7.38 7.02 1mjfA1 PHE 267 HZ -0.67 0.15 -0.28 -0.04 7.32 6.48 1mjfA1 GLN 268 H 0.12 0.38 -0.49 -0.55 8.47 7.93 1mjfA1 GLN 268 HA 0.12 -0.03 0.47 -0.75 4.36 4.18 1mjfA1 GLN 268 HB2 0.07 0.17 0.12 -0.04 2.15 2.46 1mjfA1 GLN 268 HB3 0.07 -0.03 -0.01 -0.04 2.02 2.01 1mjfA1 GLN 268 HG2 0.05 -0.07 -0.10 -0.04 2.40 2.23 1mjfA1 GLN 268 HG3 0.06 -0.01 0.02 -0.04 2.39 2.42 1mjfA1 GLN 268 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.90 1mjfA1 GLN 268 HE22 0.04 0.01 -0.00 -0.04 7.69 7.69 1mjfA1 MET 269 H 0.08 0.18 0.11 -0.55 8.47 8.30 1mjfA1 MET 269 HA -0.02 0.06 0.46 -0.75 4.52 4.27 1mjfA1 MET 269 HB2 0.20 0.19 -0.36 -0.04 2.15 2.13 1mjfA1 MET 269 HB3 0.11 -0.02 -0.06 -0.04 2.03 2.03 1mjfA1 MET 269 HG2 -0.29 0.01 -0.17 -0.04 2.63 2.13 1mjfA1 MET 269 HG3 -0.20 0.00 -0.17 -0.04 2.56 2.16 1mjfA1 MET 269 HE3 0.05 0.02 -0.19 -0.04 2.10 1.94 1mjfA1 PRO 270 HA 0.04 0.05 0.52 -0.51 4.44 4.54 1mjfA1 PRO 270 HB2 -0.26 -0.07 0.02 -0.04 2.28 1.93 1mjfA1 PRO 270 HB3 0.20 0.03 0.09 -0.04 2.02 2.30 1mjfA1 PRO 270 HG2 -0.31 0.05 0.02 -0.04 2.03 1.75 1mjfA1 PRO 270 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1mjfA1 PRO 270 HD2 -0.22 0.14 0.13 -0.04 3.68 3.69 1mjfA1 PRO 270 HD3 -0.13 0.17 0.06 -0.04 3.65 3.71 1mjfA1 LYS 271 H 0.08 0.14 0.21 -0.55 8.42 8.30 1mjfA1 LYS 271 HA 0.01 0.17 0.30 -0.75 4.32 4.04 1mjfA1 LYS 271 HB2 0.06 0.05 0.18 -0.04 1.87 2.11 1mjfA1 LYS 271 HB3 0.09 -0.04 0.16 -0.04 1.79 1.95 1mjfA1 LYS 271 HG2 0.05 -0.01 -0.13 -0.04 1.46 1.33 1mjfA1 LYS 271 HG3 0.04 0.04 0.06 -0.04 1.46 1.56 1mjfA1 LYS 271 HD2 0.04 0.02 0.03 -0.04 1.69 1.74 1mjfA1 LYS 271 HD3 0.05 -0.02 0.01 -0.04 1.68 1.68 1mjfA1 LYS 271 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1mjfA1 LYS 271 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 1mjfA1 TYR 272 H 0.25 0.08 -0.09 -0.55 8.29 7.98 1mjfA1 TYR 272 HA -0.02 0.10 0.31 -0.75 4.56 4.20 1mjfA1 TYR 272 HB2 -0.01 0.06 0.06 -0.04 3.06 3.13 1mjfA1 TYR 272 HB3 0.00 -0.01 0.09 -0.04 2.98 3.02 1mjfA1 TYR 272 HD2 0.01 -0.03 -0.09 -0.04 7.15 7.01 1mjfA1 TYR 272 HE2 0.09 0.01 -0.04 -0.04 6.85 6.87 1mjfA1 ILE 273 H -0.60 0.12 -0.40 -0.55 8.25 6.82 1mjfA1 ILE 273 HA -0.35 0.08 0.57 -0.75 4.18 3.73 1mjfA1 ILE 273 HB -0.43 0.13 0.01 -0.04 1.89 1.57 1mjfA1 ILE 273 HG12 -0.49 0.04 -0.02 -0.04 1.49 0.99 1mjfA1 ILE 273 HG13 -1.65 -0.15 -0.09 -0.04 1.21 -0.72 1mjfA1 ILE 273 HG23 -0.36 0.01 -0.14 -0.04 0.93 0.40 1mjfA1 ILE 273 HD13 -0.38 0.00 -0.05 -0.04 0.88 0.41 1mjfA1 ARG 274 H -0.21 0.46 -0.09 -0.55 8.46 8.06 1mjfA1 ARG 274 HA -0.42 0.05 0.39 -0.75 4.34 3.61 1mjfA1 ARG 274 HB2 -0.05 0.07 0.02 -0.04 1.90 1.90 1mjfA1 ARG 274 HB3 -0.03 0.04 0.12 -0.04 1.80 1.89 1mjfA1 ARG 274 HG2 0.06 -0.02 -0.05 -0.04 1.67 1.61 1mjfA1 ARG 274 HG3 0.19 0.04 -0.00 -0.04 1.67 1.86 1mjfA1 ARG 274 HD2 0.08 -0.01 -0.05 -0.04 3.22 3.20 1mjfA1 ARG 274 HD3 0.08 -0.00 -0.02 -0.04 3.22 3.24 1mjfA1 GLU 275 H -0.07 0.53 -0.16 -0.55 8.60 8.36 1mjfA1 GLU 275 HA -0.02 0.01 0.30 -0.75 4.29 3.82 1mjfA1 GLU 275 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 1mjfA1 GLU 275 HB3 0.01 -0.00 -0.04 -0.04 1.99 1.91 1mjfA1 GLU 275 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1mjfA1 GLU 275 HG3 0.01 0.11 0.04 -0.04 2.34 2.46 1mjfA1 THR 276 H -0.08 0.30 -0.23 -0.55 8.28 7.72 1mjfA1 THR 276 HA -0.02 0.02 0.38 -0.75 4.39 4.01 1mjfA1 THR 276 HB -0.12 0.05 0.14 -0.04 4.32 4.35 1mjfA1 THR 276 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.08 1mjfA1 LEU 277 H -0.24 0.43 -0.25 -0.55 8.37 7.76 1mjfA1 LEU 277 HA -0.21 -0.01 0.41 -0.75 4.35 3.79 1mjfA1 LEU 277 HB2 -0.58 0.10 0.08 -0.04 1.64 1.20 1mjfA1 LEU 277 HB3 -1.05 -0.06 -0.01 -0.04 1.64 0.48 1mjfA1 LEU 277 HG -0.42 0.11 0.03 -0.04 1.64 1.32 1mjfA1 LEU 277 HD13 -0.88 -0.04 -0.12 -0.04 0.93 -0.15 1mjfA1 LEU 277 HD23 -0.46 -0.03 -0.06 -0.04 0.89 0.30 1mjfA1 GLN 278 H -0.08 0.29 -0.35 -0.55 8.47 7.79 1mjfA1 GLN 278 HA 0.08 0.11 0.38 -0.75 4.36 4.17 1mjfA1 GLN 278 HB2 0.01 0.07 0.09 -0.04 2.15 2.27 1mjfA1 GLN 278 HB3 0.04 -0.07 0.05 -0.04 2.02 2.00 1mjfA1 GLN 278 HG2 0.11 -0.01 -0.04 -0.04 2.40 2.42 1mjfA1 GLN 278 HG3 0.05 0.13 -0.02 -0.04 2.39 2.52 1mjfA1 GLN 278 HE21 0.08 -0.05 -0.02 -0.04 6.97 6.94 1mjfA1 GLN 278 HE22 0.13 0.02 -0.01 -0.04 7.69 7.79