============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 2 1.000 59.945 25.520 63.935 -99.200 -91.000 TYR 9 0.840 54.498 23.732 47.281 -99.200 -91.000 HIS 20 0.900 47.813 4.035 45.006 -99.200 -91.000 HIS 24 0.900 44.244 3.310 40.725 -99.200 -91.000 TYR 26 0.840 39.378 10.333 42.906 -99.200 -91.000 HIS 50 0.900 46.987 3.927 38.317 -99.200 -91.000 PHE 59 1.000 44.655 -7.225 32.467 -99.200 -91.000 TYR 61 0.840 51.484 -1.013 39.058 -99.200 -91.000 PHE 63 1.000 43.397 -2.443 32.654 -99.200 -91.000 HIS 66 0.900 36.767 9.432 32.737 -99.200 -91.000 TYR 71 0.840 40.809 10.600 36.215 -99.200 -91.000 HIS 81 0.900 46.564 29.927 45.587 -99.200 -91.000 HIS 96 0.900 54.982 10.249 24.087 -99.200 -91.000 TYR 102 0.840 54.740 22.064 29.810 -99.200 -91.000 HIS 114 0.900 63.080 0.777 47.050 -99.200 -91.000 HIS 124 0.900 62.658 9.157 33.762 -99.200 -91.000 TYR 127 0.840 61.093 16.109 28.152 -99.200 -91.000 PHE 138 1.000 57.017 10.979 46.348 -99.200 -91.000 HIS 143 0.900 60.011 0.815 55.377 -99.200 -91.000 TYR 160 0.840 70.835 12.111 38.577 -99.200 -91.000 TYR 166 0.840 57.568 16.129 48.610 -99.200 -91.000 PHE 186 1.000 66.252 13.615 52.656 -99.200 -91.000 HIS 199 0.900 53.410 10.919 49.741 -99.200 -91.000 HIS 201 0.900 50.806 6.581 52.289 -99.200 -91.000 HIS 202 0.900 46.940 8.877 60.185 -99.200 -91.000 PHE 241 1.000 50.685 19.823 58.303 -99.200 -91.000 TRP 250 1.040 53.902 25.553 63.197 -99.200 -91.000 TRP6 250 1.020 54.305 23.297 62.678 -99.200 -91.000 HIS 252 0.900 47.022 27.094 57.767 -99.200 -91.000 TYR 257 0.840 33.252 25.951 57.811 -99.200 -91.000 TYR 286 0.840 54.657 -5.589 63.610 -99.200 -91.000 TYR 290 0.840 54.456 1.649 47.024 -99.200 -91.000 PHE 293 1.000 52.942 -4.106 47.225 -99.200 -91.000 HIS 296 0.900 46.017 -3.793 43.195 -99.200 -91.000 TYR 304 0.840 44.633 -16.688 44.140 -99.200 -91.000 HIS 317 0.900 60.598 -13.741 55.462 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nvmE1 THR 2 HA 0.01 -0.03 0.20 -0.75 4.39 3.81 1nvmE1 THR 2 HB 0.06 -0.10 0.11 -0.04 4.32 4.34 1nvmE1 THR 2 HG23 0.04 0.01 -0.10 -0.04 1.22 1.13 1nvmE1 PHE 3 H 0.16 0.00 0.11 -0.55 8.34 8.06 1nvmE1 PHE 3 HA -0.04 0.17 0.62 -0.75 4.62 4.61 1nvmE1 PHE 3 HB2 -0.02 0.15 0.15 -0.04 3.15 3.39 1nvmE1 PHE 3 HB3 -0.00 -0.09 0.15 -0.04 3.06 3.07 1nvmE1 PHE 3 HD2 -0.05 0.04 -0.01 -0.04 7.28 7.22 1nvmE1 PHE 3 HE2 -0.17 0.04 -0.13 -0.04 7.38 7.07 1nvmE1 PHE 3 HZ -0.53 -0.03 -0.15 -0.04 7.32 6.57 1nvmE1 ASN 4 H -1.04 0.23 0.17 -0.55 8.53 7.35 1nvmE1 ASN 4 HA -0.53 0.13 0.70 -0.75 4.76 4.30 1nvmE1 ASN 4 HB2 -0.21 0.15 -0.15 -0.04 2.88 2.62 1nvmE1 ASN 4 HB3 -0.27 0.07 0.07 -0.04 2.79 2.61 1nvmE1 ASN 4 HD21 -0.13 -0.07 -0.05 -0.04 7.03 6.74 1nvmE1 ASN 4 HD22 -0.20 0.12 0.06 -0.04 7.74 7.68 1nvmE1 PRO 5 HA -0.47 0.22 0.65 -0.51 4.44 4.32 1nvmE1 PRO 5 HB2 0.14 0.11 -0.01 -0.04 2.28 2.48 1nvmE1 PRO 5 HB3 0.08 0.01 -0.00 -0.04 2.02 2.06 1nvmE1 PRO 5 HG2 -0.02 0.05 0.02 -0.04 2.03 2.04 1nvmE1 PRO 5 HG3 0.05 0.04 0.02 -0.04 2.03 2.11 1nvmE1 PRO 5 HD2 -0.21 0.09 0.19 -0.04 3.68 3.70 1nvmE1 PRO 5 HD3 -0.42 0.19 0.10 -0.04 3.65 3.47 1nvmE1 SER 6 H -0.16 0.11 -0.05 -0.55 8.46 7.82 1nvmE1 SER 6 HA -0.03 0.14 0.61 -0.75 4.49 4.46 1nvmE1 SER 6 HB2 -0.04 -0.01 0.05 -0.04 3.95 3.92 1nvmE1 SER 6 HB3 -0.04 -0.00 0.06 -0.04 3.93 3.91 1nvmE1 LYS 7 H -0.17 0.03 -0.35 -0.55 8.42 7.37 1nvmE1 LYS 7 HA -0.07 -0.03 0.41 -0.75 4.32 3.88 1nvmE1 LYS 7 HB2 -0.16 -0.00 0.07 -0.04 1.87 1.74 1nvmE1 LYS 7 HB3 -0.18 0.03 0.04 -0.04 1.79 1.65 1nvmE1 LYS 7 HG2 -0.05 0.12 -0.30 -0.04 1.46 1.19 1nvmE1 LYS 7 HG3 -0.06 -0.07 0.02 -0.04 1.46 1.31 1nvmE1 LYS 7 HD2 -0.08 -0.04 0.01 -0.04 1.69 1.55 1nvmE1 LYS 7 HD3 -0.12 0.04 0.01 -0.04 1.68 1.57 1nvmE1 LYS 7 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.86 1nvmE1 LYS 7 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.84 1nvmE1 LYS 8 H -0.02 0.04 0.20 -0.55 8.42 8.08 1nvmE1 LYS 8 HA 0.01 0.15 0.54 -0.75 4.32 4.27 1nvmE1 LYS 8 HB2 0.01 -0.04 0.14 -0.04 1.87 1.94 1nvmE1 LYS 8 HB3 0.03 -0.06 0.12 -0.04 1.79 1.84 1nvmE1 LYS 8 HG2 0.06 0.29 -0.19 -0.04 1.46 1.57 1nvmE1 LYS 8 HG3 0.02 -0.07 -0.02 -0.04 1.46 1.36 1nvmE1 LYS 8 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.61 1nvmE1 LYS 8 HD3 0.05 -0.06 -0.05 -0.04 1.68 1.57 1nvmE1 LYS 8 HE2 0.04 0.05 -0.03 -0.04 2.99 3.01 1nvmE1 LYS 8 HE3 0.04 -0.05 -0.00 -0.04 2.99 2.94 1nvmE1 LEU 9 H 0.08 0.62 0.37 -0.55 8.37 8.89 1nvmE1 LEU 9 HA 0.09 0.20 0.69 -0.75 4.35 4.57 1nvmE1 LEU 9 HB2 0.23 -0.08 0.07 -0.04 1.64 1.81 1nvmE1 LEU 9 HB3 0.22 -0.09 -0.06 -0.04 1.64 1.67 1nvmE1 LEU 9 HG 0.08 0.19 -0.08 -0.04 1.64 1.79 1nvmE1 LEU 9 HD13 0.38 -0.06 -0.16 -0.04 0.93 1.05 1nvmE1 LEU 9 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.73 1nvmE1 TYR 10 H 0.20 0.57 0.34 -0.55 8.29 8.85 1nvmE1 TYR 10 HA 0.07 0.14 0.86 -0.75 4.56 4.88 1nvmE1 TYR 10 HB2 0.03 0.12 0.04 -0.04 3.06 3.21 1nvmE1 TYR 10 HB3 0.03 0.02 0.27 -0.04 2.98 3.25 1nvmE1 TYR 10 HD2 0.06 -0.03 -0.29 -0.04 7.15 6.85 1nvmE1 TYR 10 HE2 0.06 -0.03 -0.18 -0.04 6.85 6.66 1nvmE1 ILE 11 H -0.04 0.26 0.15 -0.55 8.25 8.08 1nvmE1 ILE 11 HA 0.14 0.17 0.74 -0.75 4.18 4.47 1nvmE1 ILE 11 HB 0.05 -0.06 0.26 -0.04 1.89 2.10 1nvmE1 ILE 11 HG12 0.16 0.27 -0.07 -0.04 1.49 1.80 1nvmE1 ILE 11 HG13 0.20 -0.01 -0.06 -0.04 1.21 1.30 1nvmE1 ILE 11 HG23 0.09 -0.03 -0.14 -0.04 0.93 0.81 1nvmE1 ILE 11 HD13 0.32 -0.02 -0.24 -0.04 0.88 0.90 1nvmE1 SER 12 H 0.17 0.70 0.27 -0.55 8.46 9.05 1nvmE1 SER 12 HA 0.13 0.13 0.85 -0.75 4.49 4.85 1nvmE1 SER 12 HB2 0.47 0.07 -0.17 -0.04 3.95 4.28 1nvmE1 SER 12 HB3 0.28 0.05 -0.05 -0.04 3.93 4.17 1nvmE1 ASP 13 H 0.05 0.69 0.29 -0.55 8.40 8.88 1nvmE1 ASP 13 HA 0.02 0.27 0.84 -0.75 4.63 5.02 1nvmE1 ASP 13 HB2 0.02 0.04 0.10 -0.04 2.71 2.83 1nvmE1 ASP 13 HB3 0.01 0.16 0.27 -0.04 2.70 3.10 1nvmE1 VAL 14 H 0.01 0.60 0.41 -0.55 8.24 8.72 1nvmE1 VAL 14 HA 0.02 0.24 0.96 -0.75 4.13 4.60 1nvmE1 VAL 14 HB 0.08 -0.24 0.19 -0.04 2.12 2.11 1nvmE1 VAL 14 HG13 0.10 0.06 -0.23 -0.04 0.97 0.86 1nvmE1 VAL 14 HG23 0.02 0.05 -0.11 -0.04 0.95 0.86 1nvmE1 THR 15 H 0.00 0.18 0.04 -0.55 8.28 7.95 1nvmE1 THR 15 HA 0.04 0.17 0.34 -0.75 4.39 4.18 1nvmE1 THR 15 HB -0.03 0.10 0.09 -0.04 4.32 4.44 1nvmE1 THR 15 HG23 0.02 0.05 -0.04 -0.04 1.22 1.22 1nvmE1 LEU 16 H -0.04 0.18 -0.22 -0.55 8.37 7.73 1nvmE1 LEU 16 HA -0.14 0.15 0.63 -0.75 4.35 4.23 1nvmE1 LEU 16 HB2 -0.11 0.28 0.04 -0.04 1.64 1.81 1nvmE1 LEU 16 HB3 -0.25 -0.02 0.14 -0.04 1.64 1.47 1nvmE1 LEU 16 HG -0.16 -0.14 -0.11 -0.04 1.64 1.19 1nvmE1 LEU 16 HD13 -0.15 0.03 -0.04 -0.04 0.93 0.73 1nvmE1 LEU 16 HD23 -0.60 0.01 -0.18 -0.04 0.89 0.08 1nvmE1 ARG 17 H 0.02 0.24 -0.54 -0.55 8.46 7.63 1nvmE1 ARG 17 HA -0.02 0.48 0.69 -0.75 4.34 4.74 1nvmE1 ARG 17 HB2 -0.02 0.03 -0.62 -0.04 1.90 1.26 1nvmE1 ARG 17 HB3 -0.00 -0.12 -0.04 -0.04 1.80 1.59 1nvmE1 ARG 17 HG2 -0.02 0.12 -0.25 -0.04 1.67 1.49 1nvmE1 ARG 17 HG3 -0.04 -0.08 -0.28 -0.04 1.67 1.23 1nvmE1 ARG 17 HD2 -0.03 -0.03 -0.49 -0.04 3.22 2.63 1nvmE1 ARG 17 HD3 -0.04 -0.02 -0.20 -0.04 3.22 2.93 1nvmE1 ASP 18 H 0.06 0.25 0.15 -0.55 8.40 8.31 1nvmE1 ASP 18 HA 0.14 0.08 0.42 -0.75 4.63 4.52 1nvmE1 ASP 18 HB2 0.19 0.01 0.14 -0.04 2.71 3.01 1nvmE1 ASP 18 HB3 0.12 0.11 0.11 -0.04 2.70 3.00 1nvmE1 GLY 19 H 0.07 0.33 -0.16 -0.55 8.43 8.13 1nvmE1 GLY 19 HA2 0.07 -0.09 -0.24 -0.51 4.01 3.24 1nvmE1 GLY 19 HA3 0.12 0.32 0.18 -0.51 4.01 4.12 1nvmE1 SER 20 H 0.05 0.24 -0.66 -0.55 8.46 7.55 1nvmE1 SER 20 HA -0.25 -0.00 0.40 -0.75 4.49 3.88 1nvmE1 SER 20 HB2 0.05 0.15 -0.06 -0.04 3.95 4.05 1nvmE1 SER 20 HB3 -0.09 0.16 0.02 -0.04 3.93 3.97 1nvmE1 HIS 21 H -0.13 0.46 -0.24 -0.55 8.41 7.96 1nvmE1 HIS 21 HA -0.29 0.04 0.46 -0.75 4.63 4.09 1nvmE1 HIS 21 HB2 0.02 0.14 0.00 -0.04 3.26 3.38 1nvmE1 HIS 21 HB3 0.01 -0.04 -0.07 -0.04 3.20 3.06 1nvmE1 HIS 21 HD2 0.29 0.12 0.05 -0.04 6.97 7.39 1nvmE1 HIS 21 HE1 0.16 0.13 -0.13 -0.04 7.75 7.86 1nvmE1 ALA 22 H -0.01 0.24 -0.33 -0.55 8.40 7.75 1nvmE1 ALA 22 HA -0.03 0.07 0.48 -0.75 4.34 4.10 1nvmE1 ALA 22 HB3 -0.02 0.07 0.08 -0.04 1.41 1.49 1nvmE1 ILE 23 H -0.27 0.25 -0.29 -0.55 8.25 7.38 1nvmE1 ILE 23 HA -0.16 0.19 0.69 -0.75 4.18 4.15 1nvmE1 ILE 23 HB -0.33 0.07 -0.05 -0.04 1.89 1.53 1nvmE1 ILE 23 HG12 -0.21 -0.15 0.06 -0.04 1.49 1.15 1nvmE1 ILE 23 HG13 -0.16 0.18 0.10 -0.04 1.21 1.29 1nvmE1 ILE 23 HG23 -0.86 -0.06 -0.04 -0.04 0.93 -0.07 1nvmE1 ILE 23 HD13 -0.30 -0.00 -0.11 -0.04 0.88 0.42 1nvmE1 ARG 24 H -0.28 0.33 -0.45 -0.55 8.46 7.51 1nvmE1 ARG 24 HA -0.43 0.03 0.30 -0.75 4.34 3.48 1nvmE1 ARG 24 HB2 -0.09 0.11 -0.23 -0.04 1.90 1.65 1nvmE1 ARG 24 HB3 -0.04 -0.01 0.17 -0.04 1.80 1.88 1nvmE1 ARG 24 HG2 -0.15 0.01 0.06 -0.04 1.67 1.55 1nvmE1 ARG 24 HG3 -0.11 0.03 -0.11 -0.04 1.67 1.43 1nvmE1 ARG 24 HD2 -0.05 -0.01 -0.00 -0.04 3.22 3.12 1nvmE1 ARG 24 HD3 -0.09 -0.05 -0.01 -0.04 3.22 3.02 1nvmE1 HIS 25 H -0.57 0.48 -0.16 -0.55 8.41 7.62 1nvmE1 HIS 25 HA -0.13 -0.13 0.24 -0.75 4.63 3.86 1nvmE1 HIS 25 HB2 0.08 0.34 -0.03 -0.04 3.26 3.61 1nvmE1 HIS 25 HB3 0.01 -0.18 0.10 -0.04 3.20 3.08 1nvmE1 HIS 25 HD2 0.11 0.12 -0.28 -0.04 6.97 6.88 1nvmE1 HIS 25 HE1 -0.51 -0.14 -0.09 -0.04 7.75 6.96 1nvmE1 GLN 26 H -0.16 0.27 -0.31 -0.55 8.47 7.72 1nvmE1 GLN 26 HA 0.10 0.10 0.72 -0.75 4.36 4.53 1nvmE1 GLN 26 HB2 -0.05 0.12 0.11 -0.04 2.15 2.29 1nvmE1 GLN 26 HB3 0.02 -0.06 0.15 -0.04 2.02 2.09 1nvmE1 GLN 26 HG2 0.00 0.21 -0.19 -0.04 2.40 2.38 1nvmE1 GLN 26 HG3 0.01 -0.05 -0.01 -0.04 2.39 2.30 1nvmE1 GLN 26 HE21 0.14 -0.01 -0.16 -0.04 6.97 6.89 1nvmE1 GLN 26 HE22 0.13 0.39 -0.04 -0.04 7.69 8.13 1nvmE1 TYR 27 H 0.01 -0.02 -0.23 -0.55 8.29 7.50 1nvmE1 TYR 27 HA 0.05 0.05 0.38 -0.75 4.56 4.28 1nvmE1 TYR 27 HB2 -0.21 -0.05 -0.01 -0.04 3.06 2.74 1nvmE1 TYR 27 HB3 -0.00 0.09 -0.09 -0.04 2.98 2.93 1nvmE1 TYR 27 HD2 -0.14 -0.01 -0.05 -0.04 7.15 6.90 1nvmE1 TYR 27 HE2 -0.07 -0.01 -0.17 -0.04 6.85 6.55 1nvmE1 THR 28 H 0.25 0.07 0.19 -0.55 8.28 8.25 1nvmE1 THR 28 HA 0.35 0.27 0.80 -0.75 4.39 5.05 1nvmE1 THR 28 HB 0.14 -0.02 0.16 -0.04 4.32 4.56 1nvmE1 THR 28 HG23 0.13 0.07 0.05 -0.04 1.22 1.43 1nvmE1 LEU 29 H 0.07 0.23 0.12 -0.55 8.37 8.24 1nvmE1 LEU 29 HA 0.07 0.09 0.40 -0.75 4.35 4.16 1nvmE1 LEU 29 HB2 -0.08 0.02 0.10 -0.04 1.64 1.63 1nvmE1 LEU 29 HB3 -0.09 0.08 0.04 -0.04 1.64 1.63 1nvmE1 LEU 29 HG -0.77 -0.03 0.04 -0.04 1.64 0.85 1nvmE1 LEU 29 HD13 -0.29 0.03 -0.00 -0.04 0.93 0.62 1nvmE1 LEU 29 HD23 -0.48 0.01 -0.16 -0.04 0.89 0.21 1nvmE1 ASP 30 H 0.05 0.09 -0.10 -0.55 8.40 7.89 1nvmE1 ASP 30 HA 0.01 0.14 0.37 -0.75 4.63 4.40 1nvmE1 ASP 30 HB2 0.05 -0.05 0.10 -0.04 2.71 2.77 1nvmE1 ASP 30 HB3 0.03 0.00 -0.01 -0.04 2.70 2.68 1nvmE1 ASP 31 H 0.09 0.03 -0.37 -0.55 8.40 7.59 1nvmE1 ASP 31 HA 0.04 0.11 0.30 -0.75 4.63 4.32 1nvmE1 ASP 31 HB2 0.16 0.11 0.13 -0.04 2.71 3.07 1nvmE1 ASP 31 HB3 0.14 0.03 -0.05 -0.04 2.70 2.78 1nvmE1 VAL 32 H 0.00 0.46 -0.15 -0.55 8.24 8.00 1nvmE1 VAL 32 HA -0.23 -0.02 0.46 -0.75 4.13 3.58 1nvmE1 VAL 32 HB -0.14 -0.02 0.03 -0.04 2.12 1.95 1nvmE1 VAL 32 HG13 -0.35 0.02 -0.05 -0.04 0.97 0.55 1nvmE1 VAL 32 HG23 0.09 0.04 -0.06 -0.04 0.95 0.98 1nvmE1 ARG 33 H -0.01 0.47 -0.28 -0.55 8.46 8.09 1nvmE1 ARG 33 HA -0.02 0.10 0.41 -0.75 4.34 4.08 1nvmE1 ARG 33 HB2 -0.00 0.02 0.11 -0.04 1.90 1.99 1nvmE1 ARG 33 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.75 1nvmE1 ARG 33 HG2 -0.01 0.20 -0.07 -0.04 1.67 1.75 1nvmE1 ARG 33 HG3 -0.01 0.07 -0.04 -0.04 1.67 1.65 1nvmE1 ARG 33 HD2 -0.01 -0.10 -0.14 -0.04 3.22 2.93 1nvmE1 ARG 33 HD3 -0.01 0.04 -0.05 -0.04 3.22 3.16 1nvmE1 ALA 34 H -0.01 0.56 -0.09 -0.55 8.40 8.31 1nvmE1 ALA 34 HA -0.01 0.06 0.41 -0.75 4.34 4.05 1nvmE1 ALA 34 HB3 0.00 0.02 0.09 -0.04 1.41 1.47 1nvmE1 ILE 35 H -0.05 0.58 -0.13 -0.55 8.25 8.10 1nvmE1 ILE 35 HA -0.03 0.00 0.46 -0.75 4.18 3.85 1nvmE1 ILE 35 HB -0.13 0.11 0.10 -0.04 1.89 1.93 1nvmE1 ILE 35 HG12 -0.02 -0.09 -0.05 -0.04 1.49 1.29 1nvmE1 ILE 35 HG13 -0.03 0.10 0.00 -0.04 1.21 1.24 1nvmE1 ILE 35 HG23 -0.07 -0.04 -0.16 -0.04 0.93 0.61 1nvmE1 ILE 35 HD13 -0.09 -0.02 -0.15 -0.04 0.88 0.59 1nvmE1 ALA 36 H -0.06 0.64 -0.17 -0.55 8.40 8.26 1nvmE1 ALA 36 HA -0.03 -0.10 0.41 -0.75 4.34 3.86 1nvmE1 ALA 36 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 1nvmE1 ARG 37 H -0.02 0.66 -0.15 -0.55 8.46 8.40 1nvmE1 ARG 37 HA -0.00 0.12 0.47 -0.75 4.34 4.17 1nvmE1 ARG 37 HB2 -0.01 0.06 0.19 -0.04 1.90 2.11 1nvmE1 ARG 37 HB3 0.00 -0.07 -0.00 -0.04 1.80 1.69 1nvmE1 ARG 37 HG2 -0.00 0.13 0.13 -0.04 1.67 1.88 1nvmE1 ARG 37 HG3 -0.01 0.12 0.09 -0.04 1.67 1.83 1nvmE1 ARG 37 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 1nvmE1 ARG 37 HD3 -0.00 0.02 0.02 -0.04 3.22 3.23 1nvmE1 ALA 38 H -0.01 0.50 -0.20 -0.55 8.40 8.15 1nvmE1 ALA 38 HA 0.00 0.05 0.49 -0.75 4.34 4.13 1nvmE1 ALA 38 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1nvmE1 LEU 39 H -0.01 0.62 -0.03 -0.55 8.37 8.40 1nvmE1 LEU 39 HA 0.00 -0.05 0.39 -0.75 4.35 3.94 1nvmE1 LEU 39 HB2 -0.01 0.15 0.14 -0.04 1.64 1.88 1nvmE1 LEU 39 HB3 0.01 -0.04 0.00 -0.04 1.64 1.57 1nvmE1 LEU 39 HG -0.01 0.13 0.08 -0.04 1.64 1.79 1nvmE1 LEU 39 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.78 1nvmE1 LEU 39 HD23 0.00 -0.04 0.01 -0.04 0.89 0.82 1nvmE1 ASP 40 H 0.01 0.66 -0.18 -0.55 8.40 8.34 1nvmE1 ASP 40 HA 0.05 0.00 0.43 -0.75 4.63 4.36 1nvmE1 ASP 40 HB2 0.02 0.13 0.14 -0.04 2.71 2.96 1nvmE1 ASP 40 HB3 0.02 0.18 0.16 -0.04 2.70 3.01 1nvmE1 LYS 41 H 0.00 0.55 -0.08 -0.55 8.42 8.34 1nvmE1 LYS 41 HA -0.01 0.06 0.55 -0.75 4.32 4.16 1nvmE1 LYS 41 HB2 0.00 0.04 0.16 -0.04 1.87 2.03 1nvmE1 LYS 41 HB3 0.01 0.08 0.22 -0.04 1.79 2.05 1nvmE1 LYS 41 HG2 0.01 -0.06 -0.21 -0.04 1.46 1.16 1nvmE1 LYS 41 HG3 0.00 0.00 0.07 -0.04 1.46 1.49 1nvmE1 LYS 41 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1nvmE1 LYS 41 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 1nvmE1 LYS 41 HE2 0.04 -0.08 -0.02 -0.04 2.99 2.88 1nvmE1 LYS 41 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1nvmE1 ALA 42 H -0.00 0.42 -0.29 -0.55 8.40 7.98 1nvmE1 ALA 42 HA 0.00 0.02 0.58 -0.75 4.34 4.19 1nvmE1 ALA 42 HB3 0.02 -0.05 0.10 -0.04 1.41 1.43 1nvmE1 LYS 43 H -0.05 0.30 -0.54 -0.55 8.42 7.57 1nvmE1 LYS 43 HA -0.25 0.07 0.32 -0.75 4.32 3.70 1nvmE1 LYS 43 HB2 -0.12 0.09 -0.10 -0.04 1.87 1.70 1nvmE1 LYS 43 HB3 -0.36 0.03 0.23 -0.04 1.79 1.66 1nvmE1 LYS 43 HG2 -0.51 0.06 0.04 -0.04 1.46 1.01 1nvmE1 LYS 43 HG3 -0.18 0.05 -0.19 -0.04 1.46 1.11 1nvmE1 LYS 43 HD2 -0.16 -0.06 -0.03 -0.04 1.69 1.40 1nvmE1 LYS 43 HD3 -0.39 0.02 0.03 -0.04 1.68 1.29 1nvmE1 LYS 43 HE2 -0.11 -0.04 0.01 -0.04 2.99 2.80 1nvmE1 LYS 43 HE3 -0.29 0.01 0.02 -0.04 2.99 2.69 1nvmE1 VAL 44 H 0.03 0.21 -0.06 -0.55 8.24 7.86 1nvmE1 VAL 44 HA 0.04 0.08 0.50 -0.75 4.13 3.99 1nvmE1 VAL 44 HB 0.02 0.03 0.10 -0.04 2.12 2.23 1nvmE1 VAL 44 HG13 0.03 -0.03 -0.03 -0.04 0.97 0.90 1nvmE1 VAL 44 HG23 0.02 0.00 -0.22 -0.04 0.95 0.72 1nvmE1 ASP 45 H -0.11 0.25 0.34 -0.55 8.40 8.33 1nvmE1 ASP 45 HA -0.14 0.19 0.48 -0.75 4.63 4.41 1nvmE1 ASP 45 HB2 -0.93 -0.03 0.07 -0.04 2.71 1.77 1nvmE1 ASP 45 HB3 -1.13 -0.00 0.02 -0.04 2.70 1.56 1nvmE1 SER 46 H -0.06 0.27 0.20 -0.55 8.46 8.33 1nvmE1 SER 46 HA -0.00 0.32 0.86 -0.75 4.49 4.90 1nvmE1 SER 46 HB2 0.09 -0.00 -0.12 -0.04 3.95 3.88 1nvmE1 SER 46 HB3 0.14 0.10 -0.32 -0.04 3.93 3.80 1nvmE1 ILE 47 H 0.02 0.77 0.26 -0.55 8.25 8.75 1nvmE1 ILE 47 HA 0.01 0.04 0.86 -0.75 4.18 4.34 1nvmE1 ILE 47 HB -0.00 0.12 0.05 -0.04 1.89 2.02 1nvmE1 ILE 47 HG12 -0.00 -0.10 -0.09 -0.04 1.49 1.25 1nvmE1 ILE 47 HG13 0.01 0.01 -0.49 -0.04 1.21 0.70 1nvmE1 ILE 47 HG23 -0.03 -0.03 -0.17 -0.04 0.93 0.66 1nvmE1 ILE 47 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.74 1nvmE1 GLU 48 H 0.01 0.58 0.21 -0.55 8.60 8.85 1nvmE1 GLU 48 HA -0.00 0.22 0.53 -0.75 4.29 4.28 1nvmE1 GLU 48 HB2 0.01 0.06 -0.09 -0.04 2.09 2.03 1nvmE1 GLU 48 HB3 -0.00 -0.22 0.02 -0.04 1.99 1.75 1nvmE1 GLU 48 HG2 -0.03 0.01 -0.38 -0.04 2.34 1.89 1nvmE1 GLU 48 HG3 -0.04 0.03 -0.51 -0.04 2.34 1.77 1nvmE1 VAL 49 H -0.01 0.73 0.26 -0.55 8.24 8.67 1nvmE1 VAL 49 HA -0.04 0.24 0.81 -0.75 4.13 4.39 1nvmE1 VAL 49 HB 0.01 0.03 0.08 -0.04 2.12 2.20 1nvmE1 VAL 49 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.69 1nvmE1 VAL 49 HG23 -0.03 0.05 -0.29 -0.04 0.95 0.64 1nvmE1 ALA 50 H -0.01 0.62 0.25 -0.55 8.40 8.72 1nvmE1 ALA 50 HA 0.09 -0.01 0.27 -0.75 4.34 3.93 1nvmE1 ALA 50 HB3 0.03 0.01 0.07 -0.04 1.41 1.49 1nvmE1 HIS 51 H 0.18 0.03 0.06 -0.55 8.41 8.13 1nvmE1 HIS 51 HA 0.05 0.12 0.51 -0.75 4.63 4.55 1nvmE1 HIS 51 HB2 0.02 -0.04 0.12 -0.04 3.26 3.33 1nvmE1 HIS 51 HB3 -0.03 0.23 0.02 -0.04 3.20 3.38 1nvmE1 HIS 51 HD2 -0.12 -0.02 -0.04 -0.04 6.97 6.75 1nvmE1 HIS 51 HE1 -0.14 0.07 -0.14 -0.04 7.75 7.50 1nvmE1 GLY 52 H -0.55 0.16 0.03 -0.55 8.43 7.52 1nvmE1 GLY 52 HA2 -0.36 0.24 0.26 -0.51 4.01 3.64 1nvmE1 GLY 52 HA3 -1.05 0.01 0.21 -0.51 4.01 2.67 1nvmE1 ASP 53 H 0.57 0.11 -0.32 -0.55 8.40 8.21 1nvmE1 ASP 53 HA 0.08 0.11 0.65 -0.75 4.63 4.73 1nvmE1 ASP 53 HB2 -0.02 0.04 0.00 -0.04 2.71 2.69 1nvmE1 ASP 53 HB3 -0.29 0.05 0.12 -0.04 2.70 2.53 1nvmE1 GLY 54 H 0.05 0.45 -0.71 -0.55 8.43 7.68 1nvmE1 GLY 54 HA2 -0.01 0.04 0.19 -0.51 4.01 3.72 1nvmE1 GLY 54 HA3 -0.03 0.05 0.31 -0.51 4.01 3.83 1nvmE1 LEU 55 H -0.00 0.60 0.37 -0.55 8.37 8.80 1nvmE1 LEU 55 HA 0.04 -0.11 0.51 -0.75 4.35 4.03 1nvmE1 LEU 55 HB2 0.01 -0.04 0.17 -0.04 1.64 1.74 1nvmE1 LEU 55 HB3 0.02 -0.01 0.04 -0.04 1.64 1.65 1nvmE1 LEU 55 HG 0.01 0.15 0.12 -0.04 1.64 1.88 1nvmE1 LEU 55 HD13 0.03 0.03 -0.20 -0.04 0.93 0.74 1nvmE1 LEU 55 HD23 0.04 -0.01 0.06 -0.04 0.89 0.94 1nvmE1 GLN 56 H 0.03 0.01 0.26 -0.55 8.47 8.22 1nvmE1 GLN 56 HA 0.00 -0.05 0.33 -0.75 4.36 3.89 1nvmE1 GLN 56 HB2 0.02 0.17 -0.04 -0.04 2.15 2.25 1nvmE1 GLN 56 HB3 0.01 0.11 0.22 -0.04 2.02 2.32 1nvmE1 GLN 56 HG2 0.03 -0.15 -0.05 -0.04 2.40 2.19 1nvmE1 GLN 56 HG3 0.05 0.00 0.02 -0.04 2.39 2.42 1nvmE1 GLN 56 HE21 0.04 0.03 0.07 -0.04 6.97 7.07 1nvmE1 GLN 56 HE22 0.04 -0.08 0.08 -0.04 7.69 7.69 1nvmE1 GLY 57 H -0.10 0.26 -0.23 -0.55 8.43 7.82 1nvmE1 GLY 57 HA2 -0.05 0.15 0.20 -0.51 4.01 3.80 1nvmE1 GLY 57 HA3 -0.36 -0.13 0.00 -0.51 4.01 3.01 1nvmE1 SER 58 H -0.28 -0.13 -0.17 -0.55 8.46 7.33 1nvmE1 SER 58 HA -0.25 0.31 0.59 -0.75 4.49 4.38 1nvmE1 SER 58 HB2 0.12 -0.05 0.19 -0.04 3.95 4.16 1nvmE1 SER 58 HB3 0.04 -0.02 0.11 -0.04 3.93 4.03 1nvmE1 SER 59 H -0.31 0.47 -0.08 -0.55 8.46 7.99 1nvmE1 SER 59 HA -0.22 0.11 0.52 -0.75 4.49 4.14 1nvmE1 SER 59 HB2 -0.25 -0.15 0.07 -0.04 3.95 3.58 1nvmE1 SER 59 HB3 -0.15 0.32 -0.39 -0.04 3.93 3.67 1nvmE1 PHE 60 H -0.27 0.22 0.13 -0.55 8.34 7.87 1nvmE1 PHE 60 HA -0.59 0.12 0.58 -0.75 4.62 3.98 1nvmE1 PHE 60 HB2 -0.13 -0.03 0.17 -0.04 3.15 3.12 1nvmE1 PHE 60 HB3 -0.13 0.06 -0.02 -0.04 3.06 2.93 1nvmE1 PHE 60 HD2 0.04 -0.00 0.07 -0.04 7.28 7.34 1nvmE1 PHE 60 HE2 0.15 0.03 0.01 -0.04 7.38 7.53 1nvmE1 PHE 60 HZ 0.12 0.03 0.00 -0.04 7.32 7.44 1nvmE1 ASN 61 H -0.28 0.08 -0.12 -0.55 8.53 7.67 1nvmE1 ASN 61 HA -0.27 0.08 0.17 -0.75 4.76 4.00 1nvmE1 ASN 61 HB2 -0.46 0.02 0.09 -0.04 2.88 2.49 1nvmE1 ASN 61 HB3 -1.52 0.05 -0.05 -0.04 2.79 1.24 1nvmE1 ASN 61 HD21 -0.12 -0.12 0.07 -0.04 7.03 6.81 1nvmE1 ASN 61 HD22 -0.59 0.10 0.01 -0.04 7.74 7.22 1nvmE1 TYR 62 H -0.36 0.09 -0.28 -0.55 8.29 7.18 1nvmE1 TYR 62 HA -0.04 0.15 0.86 -0.75 4.56 4.77 1nvmE1 TYR 62 HB2 0.03 0.27 0.01 -0.04 3.06 3.32 1nvmE1 TYR 62 HB3 0.34 -0.13 0.08 -0.04 2.98 3.22 1nvmE1 TYR 62 HD2 -0.08 0.20 -0.06 -0.04 7.15 7.17 1nvmE1 TYR 62 HE2 -0.04 -0.04 -0.06 -0.04 6.85 6.67 1nvmE1 GLY 63 H -0.07 0.22 -0.30 -0.55 8.43 7.74 1nvmE1 GLY 63 HA2 0.08 0.01 0.39 -0.51 4.01 3.98 1nvmE1 GLY 63 HA3 0.37 0.17 0.76 -0.51 4.01 4.80 1nvmE1 PHE 64 H 0.08 0.14 0.13 -0.55 8.34 8.14 1nvmE1 PHE 64 HA 0.05 -0.14 0.74 -0.75 4.62 4.51 1nvmE1 PHE 64 HB2 0.01 0.05 0.04 -0.04 3.15 3.20 1nvmE1 PHE 64 HB3 -0.01 0.10 -0.01 -0.04 3.06 3.09 1nvmE1 PHE 64 HD2 -0.09 0.02 -0.09 -0.04 7.28 7.07 1nvmE1 PHE 64 HE2 -0.57 0.03 -0.07 -0.04 7.38 6.72 1nvmE1 PHE 64 HZ -1.35 -0.00 -0.05 -0.04 7.32 5.87 1nvmE1 GLY 65 H 0.27 -0.05 0.17 -0.55 8.43 8.27 1nvmE1 GLY 65 HA2 0.30 0.33 0.73 -0.51 4.01 4.86 1nvmE1 GLY 65 HA3 0.31 -0.04 0.41 -0.51 4.01 4.17 1nvmE1 ARG 66 H 0.23 0.50 0.34 -0.55 8.46 8.97 1nvmE1 ARG 66 HA -0.04 0.08 0.54 -0.75 4.34 4.17 1nvmE1 ARG 66 HB2 0.09 0.03 0.14 -0.04 1.90 2.12 1nvmE1 ARG 66 HB3 0.17 0.04 0.05 -0.04 1.80 2.02 1nvmE1 ARG 66 HG2 -0.47 -0.08 -0.10 -0.04 1.67 0.98 1nvmE1 ARG 66 HG3 -0.10 -0.00 0.06 -0.04 1.67 1.59 1nvmE1 ARG 66 HD2 0.06 0.07 -0.05 -0.04 3.22 3.26 1nvmE1 ARG 66 HD3 0.18 0.20 -0.26 -0.04 3.22 3.29 1nvmE1 HIS 67 H 0.13 0.10 0.01 -0.55 8.41 8.10 1nvmE1 HIS 67 HA -0.11 0.21 0.65 -0.75 4.63 4.63 1nvmE1 HIS 67 HB2 -1.34 -0.01 -0.06 -0.04 3.26 1.81 1nvmE1 HIS 67 HB3 -0.46 -0.11 0.10 -0.04 3.20 2.69 1nvmE1 HIS 67 HD2 0.08 0.20 -0.12 -0.04 6.97 7.10 1nvmE1 HIS 67 HE1 -0.03 0.02 0.01 -0.04 7.75 7.71 1nvmE1 THR 68 H -0.03 0.14 0.11 -0.55 8.28 7.96 1nvmE1 THR 68 HA 0.07 0.19 0.65 -0.75 4.39 4.55 1nvmE1 THR 68 HB 0.03 -0.06 0.16 -0.04 4.32 4.41 1nvmE1 THR 68 HG23 0.01 0.07 0.03 -0.04 1.22 1.29 1nvmE1 ASP 69 H 0.11 0.16 0.20 -0.55 8.40 8.32 1nvmE1 ASP 69 HA 0.31 0.10 0.28 -0.75 4.63 4.56 1nvmE1 ASP 69 HB2 0.08 0.03 0.14 -0.04 2.71 2.91 1nvmE1 ASP 69 HB3 0.10 0.14 0.05 -0.04 2.70 2.95 1nvmE1 LEU 70 H 0.04 0.05 -0.17 -0.55 8.37 7.75 1nvmE1 LEU 70 HA 0.03 0.15 0.40 -0.75 4.35 4.18 1nvmE1 LEU 70 HB2 0.01 -0.06 0.03 -0.04 1.64 1.58 1nvmE1 LEU 70 HB3 0.00 0.15 -0.00 -0.04 1.64 1.75 1nvmE1 LEU 70 HG 0.02 -0.17 0.03 -0.04 1.64 1.48 1nvmE1 LEU 70 HD13 0.00 0.03 -0.02 -0.04 0.93 0.90 1nvmE1 LEU 70 HD23 0.01 0.04 -0.20 -0.04 0.89 0.71 1nvmE1 GLU 71 H -0.04 -0.01 -0.30 -0.55 8.60 7.71 1nvmE1 GLU 71 HA -0.07 0.14 0.45 -0.75 4.29 4.06 1nvmE1 GLU 71 HB2 -0.20 -0.03 0.12 -0.04 2.09 1.94 1nvmE1 GLU 71 HB3 -0.26 0.05 -0.03 -0.04 1.99 1.70 1nvmE1 GLU 71 HG2 -0.07 0.10 0.04 -0.04 2.34 2.37 1nvmE1 GLU 71 HG3 -0.04 -0.04 0.03 -0.04 2.34 2.24 1nvmE1 TYR 72 H -0.08 0.38 -0.23 -0.55 8.29 7.82 1nvmE1 TYR 72 HA -0.03 0.03 0.39 -0.75 4.56 4.19 1nvmE1 TYR 72 HB2 0.04 0.06 0.05 -0.04 3.06 3.17 1nvmE1 TYR 72 HB3 0.00 -0.00 -0.09 -0.04 2.98 2.85 1nvmE1 TYR 72 HD2 0.06 -0.05 -0.20 -0.04 7.15 6.91 1nvmE1 TYR 72 HE2 0.20 0.06 -0.28 -0.04 6.85 6.79 1nvmE1 ILE 73 H 0.11 0.57 -0.12 -0.55 8.25 8.26 1nvmE1 ILE 73 HA 0.04 -0.00 0.37 -0.75 4.18 3.84 1nvmE1 ILE 73 HB 0.03 0.01 0.14 -0.04 1.89 2.03 1nvmE1 ILE 73 HG12 0.03 0.03 -0.02 -0.04 1.49 1.49 1nvmE1 ILE 73 HG13 0.08 -0.06 -0.04 -0.04 1.21 1.14 1nvmE1 ILE 73 HG23 -0.00 0.07 -0.28 -0.04 0.93 0.67 1nvmE1 ILE 73 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.80 1nvmE1 GLU 74 H 0.01 0.52 -0.09 -0.55 8.60 8.48 1nvmE1 GLU 74 HA -0.02 0.22 0.54 -0.75 4.29 4.28 1nvmE1 GLU 74 HB2 -0.02 -0.00 0.19 -0.04 2.09 2.21 1nvmE1 GLU 74 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.96 1nvmE1 GLU 74 HG2 -0.02 0.14 0.16 -0.04 2.34 2.58 1nvmE1 GLU 74 HG3 -0.01 0.03 0.10 -0.04 2.34 2.41 1nvmE1 ALA 75 H -0.00 0.44 -0.23 -0.55 8.40 8.05 1nvmE1 ALA 75 HA -0.02 0.03 0.36 -0.75 4.34 3.96 1nvmE1 ALA 75 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1nvmE1 VAL 76 H 0.02 0.57 -0.13 -0.55 8.24 8.14 1nvmE1 VAL 76 HA -0.01 -0.00 0.48 -0.75 4.13 3.84 1nvmE1 VAL 76 HB -0.00 0.12 0.10 -0.04 2.12 2.30 1nvmE1 VAL 76 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.71 1nvmE1 VAL 76 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.85 1nvmE1 ALA 77 H -0.01 0.66 -0.08 -0.55 8.40 8.42 1nvmE1 ALA 77 HA -0.02 -0.02 0.35 -0.75 4.34 3.90 1nvmE1 ALA 77 HB3 -0.03 0.03 0.16 -0.04 1.41 1.53 1nvmE1 GLY 78 H -0.01 0.36 -0.35 -0.55 8.43 7.88 1nvmE1 GLY 78 HA2 -0.01 0.07 0.45 -0.51 4.01 4.00 1nvmE1 GLY 78 HA3 -0.01 -0.04 0.30 -0.51 4.01 3.75 1nvmE1 GLU 79 H -0.01 0.55 -0.38 -0.55 8.60 8.22 1nvmE1 GLU 79 HA -0.00 0.17 1.00 -0.75 4.29 4.70 1nvmE1 GLU 79 HB2 -0.01 0.05 0.02 -0.04 2.09 2.11 1nvmE1 GLU 79 HB3 -0.01 -0.11 0.09 -0.04 1.99 1.92 1nvmE1 GLU 79 HG2 -0.01 0.26 -0.04 -0.04 2.34 2.52 1nvmE1 GLU 79 HG3 -0.01 -0.17 0.06 -0.04 2.34 2.18 1nvmE1 ILE 80 H -0.01 0.35 -0.03 -0.55 8.25 8.02 1nvmE1 ILE 80 HA 0.01 0.17 1.12 -0.75 4.18 4.72 1nvmE1 ILE 80 HB 0.01 -0.20 0.07 -0.04 1.89 1.73 1nvmE1 ILE 80 HG12 -0.01 0.14 0.03 -0.04 1.49 1.61 1nvmE1 ILE 80 HG13 -0.01 0.09 -0.29 -0.04 1.21 0.96 1nvmE1 ILE 80 HG23 -0.00 0.03 -0.21 -0.04 0.93 0.70 1nvmE1 ILE 80 HD13 -0.01 -0.03 -0.23 -0.04 0.88 0.57 1nvmE1 SER 81 H 0.03 -0.11 0.21 -0.55 8.46 8.04 1nvmE1 SER 81 HA 0.00 0.23 0.62 -0.75 4.49 4.58 1nvmE1 SER 81 HB2 0.02 0.01 0.12 -0.04 3.95 4.05 1nvmE1 SER 81 HB3 0.01 0.07 -0.20 -0.04 3.93 3.77 1nvmE1 HIS 82 H 0.10 -0.17 0.20 -0.55 8.41 7.99 1nvmE1 HIS 82 HA -0.01 0.24 0.96 -0.75 4.63 5.06 1nvmE1 HIS 82 HB2 -0.01 -0.02 0.07 -0.04 3.26 3.26 1nvmE1 HIS 82 HB3 -0.01 -0.05 0.24 -0.04 3.20 3.33 1nvmE1 HIS 82 HD2 -0.01 -0.03 0.04 -0.04 6.97 6.92 1nvmE1 HIS 82 HE1 -0.04 0.07 -0.15 -0.04 7.75 7.58 1nvmE1 ALA 83 H 0.09 -0.14 0.12 -0.55 8.40 7.92 1nvmE1 ALA 83 HA -0.11 0.27 0.43 -0.75 4.34 4.17 1nvmE1 ALA 83 HB3 0.03 -0.02 -0.20 -0.04 1.41 1.17 1nvmE1 GLN 84 H -0.05 0.57 0.34 -0.55 8.47 8.78 1nvmE1 GLN 84 HA -0.03 0.24 0.78 -0.75 4.36 4.60 1nvmE1 GLN 84 HB2 0.03 -0.08 0.03 -0.04 2.15 2.10 1nvmE1 GLN 84 HB3 0.02 -0.04 0.02 -0.04 2.02 1.97 1nvmE1 GLN 84 HG2 -0.02 0.06 0.00 -0.04 2.40 2.40 1nvmE1 GLN 84 HG3 -0.05 0.09 0.02 -0.04 2.39 2.41 1nvmE1 GLN 84 HE21 0.05 0.00 -0.03 -0.04 6.97 6.95 1nvmE1 GLN 84 HE22 0.02 0.04 -0.01 -0.04 7.69 7.70 1nvmE1 ILE 85 H -0.01 0.28 0.17 -0.55 8.25 8.13 1nvmE1 ILE 85 HA 0.00 0.20 0.89 -0.75 4.18 4.52 1nvmE1 ILE 85 HB -0.02 0.12 0.03 -0.04 1.89 1.98 1nvmE1 ILE 85 HG12 -0.01 -0.04 -0.09 -0.04 1.49 1.31 1nvmE1 ILE 85 HG13 -0.02 0.04 -0.13 -0.04 1.21 1.06 1nvmE1 ILE 85 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.72 1nvmE1 ILE 85 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.72 1nvmE1 ALA 86 H 0.02 0.46 0.09 -0.55 8.40 8.42 1nvmE1 ALA 86 HA 0.03 0.24 0.90 -0.75 4.34 4.75 1nvmE1 ALA 86 HB3 0.03 -0.03 -0.18 -0.04 1.41 1.20 1nvmE1 THR 87 H -0.01 0.51 0.29 -0.55 8.28 8.52 1nvmE1 THR 87 HA -0.02 0.05 0.62 -0.75 4.39 4.28 1nvmE1 THR 87 HB 0.01 0.11 -0.17 -0.04 4.32 4.23 1nvmE1 THR 87 HG23 0.02 0.01 -0.16 -0.04 1.22 1.05 1nvmE1 LEU 88 H -0.05 0.19 0.13 -0.55 8.37 8.10 1nvmE1 LEU 88 HA -0.16 0.35 0.95 -0.75 4.35 4.73 1nvmE1 LEU 88 HB2 -0.22 -0.02 -0.17 -0.04 1.64 1.19 1nvmE1 LEU 88 HB3 -0.11 -0.08 -0.02 -0.04 1.64 1.39 1nvmE1 LEU 88 HG -0.20 0.02 -0.32 -0.04 1.64 1.10 1nvmE1 LEU 88 HD13 -0.74 0.04 -0.13 -0.04 0.93 0.06 1nvmE1 LEU 88 HD23 -0.15 -0.03 -0.23 -0.04 0.89 0.45 1nvmE1 LEU 89 H -0.11 0.74 0.29 -0.55 8.37 8.74 1nvmE1 LEU 89 HA -0.04 0.01 0.94 -0.75 4.35 4.50 1nvmE1 LEU 89 HB2 -0.00 -0.00 -0.23 -0.04 1.64 1.37 1nvmE1 LEU 89 HB3 -0.03 0.06 0.05 -0.04 1.64 1.68 1nvmE1 LEU 89 HG -0.11 0.04 -0.38 -0.04 1.64 1.15 1nvmE1 LEU 89 HD13 0.02 -0.01 -0.22 -0.04 0.93 0.67 1nvmE1 LEU 89 HD23 0.11 -0.01 -0.22 -0.04 0.89 0.74 1nvmE1 LEU 90 H -0.06 0.18 0.13 -0.55 8.37 8.08 1nvmE1 LEU 90 HA -0.07 0.41 1.14 -0.75 4.35 5.07 1nvmE1 LEU 90 HB2 -0.05 0.01 0.16 -0.04 1.64 1.72 1nvmE1 LEU 90 HB3 -0.04 0.11 -0.03 -0.04 1.64 1.64 1nvmE1 LEU 90 HG -0.01 0.13 -0.06 -0.04 1.64 1.66 1nvmE1 LEU 90 HD13 -0.06 0.00 -0.40 -0.04 0.93 0.43 1nvmE1 LEU 90 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.69 1nvmE1 PRO 91 HA -0.24 0.12 0.52 -0.51 4.44 4.33 1nvmE1 PRO 91 HB2 -0.08 -0.01 0.00 -0.04 2.28 2.15 1nvmE1 PRO 91 HB3 -0.17 0.10 0.05 -0.04 2.02 1.96 1nvmE1 PRO 91 HG2 -0.22 0.01 -0.10 -0.04 2.03 1.68 1nvmE1 PRO 91 HG3 -1.07 -0.02 -0.01 -0.04 2.03 0.89 1nvmE1 PRO 91 HD2 -0.09 0.32 0.17 -0.04 3.68 4.04 1nvmE1 PRO 91 HD3 -0.17 0.20 0.08 -0.04 3.65 3.71 1nvmE1 GLY 92 H 0.00 0.17 0.15 -0.55 8.43 8.21 1nvmE1 GLY 92 HA2 0.02 -0.00 0.35 -0.51 4.01 3.87 1nvmE1 GLY 92 HA3 0.01 0.17 0.77 -0.51 4.01 4.44 1nvmE1 ILE 93 H -0.02 0.45 -0.10 -0.55 8.25 8.04 1nvmE1 ILE 93 HA 0.04 0.15 0.85 -0.75 4.18 4.47 1nvmE1 ILE 93 HB -0.01 -0.00 0.14 -0.04 1.89 1.98 1nvmE1 ILE 93 HG12 0.15 0.01 -0.01 -0.04 1.49 1.60 1nvmE1 ILE 93 HG13 0.04 -0.03 -0.48 -0.04 1.21 0.70 1nvmE1 ILE 93 HG23 0.04 0.02 -0.22 -0.04 0.93 0.72 1nvmE1 ILE 93 HD13 -0.05 -0.03 -0.04 -0.04 0.88 0.72 1nvmE1 GLY 94 H -0.02 0.33 0.23 -0.55 8.43 8.43 1nvmE1 GLY 94 HA2 0.02 0.14 0.76 -0.51 4.01 4.42 1nvmE1 GLY 94 HA3 0.00 -0.02 0.29 -0.51 4.01 3.78 1nvmE1 SER 95 H 0.05 0.07 0.14 -0.55 8.46 8.17 1nvmE1 SER 95 HA 0.16 0.29 0.86 -0.75 4.49 5.05 1nvmE1 SER 95 HB2 0.04 -0.02 0.11 -0.04 3.95 4.04 1nvmE1 SER 95 HB3 0.06 0.18 -0.08 -0.04 3.93 4.04 1nvmE1 VAL 96 H -0.01 0.24 0.13 -0.55 8.24 8.05 1nvmE1 VAL 96 HA -0.06 0.12 0.45 -0.75 4.13 3.89 1nvmE1 VAL 96 HB -0.25 -0.01 0.13 -0.04 2.12 1.96 1nvmE1 VAL 96 HG13 -1.05 0.04 -0.12 -0.04 0.97 -0.19 1nvmE1 VAL 96 HG23 -0.27 0.03 -0.04 -0.04 0.95 0.64 1nvmE1 HIS 97 H 0.01 0.11 -0.11 -0.55 8.41 7.88 1nvmE1 HIS 97 HA -0.10 0.14 0.35 -0.75 4.63 4.27 1nvmE1 HIS 97 HB2 -0.07 0.07 0.08 -0.04 3.26 3.31 1nvmE1 HIS 97 HB3 -0.04 -0.07 0.05 -0.04 3.20 3.10 1nvmE1 HIS 97 HD2 -0.00 -0.04 -0.16 -0.04 6.97 6.72 1nvmE1 HIS 97 HE1 0.00 0.06 -0.02 -0.04 7.75 7.75 1nvmE1 ASP 98 H 0.06 0.00 -0.36 -0.55 8.40 7.56 1nvmE1 ASP 98 HA -0.06 0.07 0.40 -0.75 4.63 4.29 1nvmE1 ASP 98 HB2 0.04 0.06 0.14 -0.04 2.71 2.91 1nvmE1 ASP 98 HB3 0.03 -0.05 0.05 -0.04 2.70 2.69 1nvmE1 LEU 99 H 0.02 0.40 -0.18 -0.55 8.37 8.06 1nvmE1 LEU 99 HA 0.07 -0.03 0.30 -0.75 4.35 3.93 1nvmE1 LEU 99 HB2 0.10 -0.06 0.02 -0.04 1.64 1.66 1nvmE1 LEU 99 HB3 0.11 0.13 0.15 -0.04 1.64 1.99 1nvmE1 LEU 99 HG 0.20 0.08 -0.27 -0.04 1.64 1.61 1nvmE1 LEU 99 HD13 0.10 -0.03 -0.10 -0.04 0.93 0.87 1nvmE1 LEU 99 HD23 0.20 -0.00 -0.11 -0.04 0.89 0.94 1nvmE1 LYS 100 H 0.01 0.56 -0.07 -0.55 8.42 8.37 1nvmE1 LYS 100 HA 0.20 0.08 0.33 -0.75 4.32 4.18 1nvmE1 LYS 100 HB2 0.05 -0.00 0.10 -0.04 1.87 1.98 1nvmE1 LYS 100 HB3 -0.10 0.11 0.16 -0.04 1.79 1.92 1nvmE1 LYS 100 HG2 0.07 -0.01 -0.14 -0.04 1.46 1.34 1nvmE1 LYS 100 HG3 0.16 0.04 0.01 -0.04 1.46 1.63 1nvmE1 LYS 100 HD2 0.08 0.03 -0.03 -0.04 1.69 1.73 1nvmE1 LYS 100 HD3 0.08 -0.04 -0.01 -0.04 1.68 1.66 1nvmE1 LYS 100 HE2 0.07 -0.04 -0.01 -0.04 2.99 2.97 1nvmE1 LYS 100 HE3 -0.17 0.04 -0.01 -0.04 2.99 2.80 1nvmE1 ASN 101 H -0.12 0.45 -0.15 -0.55 8.53 8.17 1nvmE1 ASN 101 HA -0.02 0.06 0.43 -0.75 4.76 4.48 1nvmE1 ASN 101 HB2 -0.10 0.06 0.15 -0.04 2.88 2.96 1nvmE1 ASN 101 HB3 -0.04 -0.09 -0.00 -0.04 2.79 2.62 1nvmE1 ASN 101 HD21 -0.39 -0.02 -0.04 -0.04 7.03 6.54 1nvmE1 ASN 101 HD22 -0.18 -0.10 -0.03 -0.04 7.74 7.39 1nvmE1 ALA 102 H 0.03 0.50 -0.15 -0.55 8.40 8.24 1nvmE1 ALA 102 HA 0.02 -0.04 0.52 -0.75 4.34 4.09 1nvmE1 ALA 102 HB3 0.05 -0.01 0.07 -0.04 1.41 1.48 1nvmE1 TYR 103 H 0.18 0.63 -0.09 -0.55 8.29 8.46 1nvmE1 TYR 103 HA 0.02 0.22 0.42 -0.75 4.56 4.47 1nvmE1 TYR 103 HB2 0.04 -0.07 0.04 -0.04 3.06 3.02 1nvmE1 TYR 103 HB3 0.04 0.11 0.19 -0.04 2.98 3.27 1nvmE1 TYR 103 HD2 0.01 -0.03 -0.13 -0.04 7.15 6.96 1nvmE1 TYR 103 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.74 1nvmE1 GLN 104 H 0.15 0.50 -0.09 -0.55 8.47 8.48 1nvmE1 GLN 104 HA -0.00 0.07 0.36 -0.75 4.36 4.03 1nvmE1 GLN 104 HB2 0.04 0.02 0.16 -0.04 2.15 2.33 1nvmE1 GLN 104 HB3 0.03 -0.05 0.06 -0.04 2.02 2.02 1nvmE1 GLN 104 HG2 0.15 -0.00 0.02 -0.04 2.40 2.53 1nvmE1 GLN 104 HG3 0.20 0.22 0.09 -0.04 2.39 2.85 1nvmE1 GLN 104 HE21 0.03 -0.06 -0.03 -0.04 6.97 6.87 1nvmE1 GLN 104 HE22 0.03 0.02 -0.00 -0.04 7.69 7.70 1nvmE1 ALA 105 H -0.02 0.26 -0.37 -0.55 8.40 7.73 1nvmE1 ALA 105 HA -0.03 0.04 0.47 -0.75 4.34 4.07 1nvmE1 ALA 105 HB3 -0.01 -0.04 0.13 -0.04 1.41 1.46 1nvmE1 GLY 106 H -0.15 0.43 -0.35 -0.55 8.43 7.81 1nvmE1 GLY 106 HA2 -0.15 0.06 0.24 -0.51 4.01 3.65 1nvmE1 GLY 106 HA3 -0.07 0.12 0.86 -0.51 4.01 4.41 1nvmE1 ALA 107 H -0.06 0.44 0.10 -0.55 8.40 8.33 1nvmE1 ALA 107 HA -0.02 0.03 0.33 -0.75 4.34 3.92 1nvmE1 ALA 107 HB3 0.02 -0.04 -0.18 -0.04 1.41 1.17 1nvmE1 ARG 108 H 0.01 0.45 0.40 -0.55 8.46 8.77 1nvmE1 ARG 108 HA 0.08 0.22 0.86 -0.75 4.34 4.74 1nvmE1 ARG 108 HB2 0.01 -0.07 0.12 -0.04 1.90 1.92 1nvmE1 ARG 108 HB3 0.04 -0.01 0.16 -0.04 1.80 1.95 1nvmE1 ARG 108 HG2 -0.09 0.15 -0.46 -0.04 1.67 1.23 1nvmE1 ARG 108 HG3 -0.04 -0.02 -0.01 -0.04 1.67 1.56 1nvmE1 ARG 108 HD2 0.06 -0.02 0.04 -0.04 3.22 3.25 1nvmE1 ARG 108 HD3 0.06 0.05 0.09 -0.04 3.22 3.37 1nvmE1 VAL 109 H 0.04 0.35 0.33 -0.55 8.24 8.42 1nvmE1 VAL 109 HA 0.06 0.31 0.98 -0.75 4.13 4.72 1nvmE1 VAL 109 HB 0.06 -0.18 0.03 -0.04 2.12 1.99 1nvmE1 VAL 109 HG13 0.07 -0.01 -0.20 -0.04 0.97 0.79 1nvmE1 VAL 109 HG23 0.11 0.02 -0.19 -0.04 0.95 0.84 1nvmE1 VAL 110 H 0.05 0.73 0.21 -0.55 8.24 8.67 1nvmE1 VAL 110 HA 0.01 0.14 1.06 -0.75 4.13 4.58 1nvmE1 VAL 110 HB 0.06 0.04 -0.24 -0.04 2.12 1.93 1nvmE1 VAL 110 HG13 0.07 0.01 -0.09 -0.04 0.97 0.91 1nvmE1 VAL 110 HG23 0.03 -0.04 -0.33 -0.04 0.95 0.56 1nvmE1 ARG 111 H -0.07 0.63 0.27 -0.55 8.46 8.73 1nvmE1 ARG 111 HA -0.01 0.29 0.81 -0.75 4.34 4.67 1nvmE1 ARG 111 HB2 -0.30 -0.05 0.08 -0.04 1.90 1.59 1nvmE1 ARG 111 HB3 -0.29 -0.04 -0.17 -0.04 1.80 1.26 1nvmE1 ARG 111 HG2 -0.21 -0.03 -0.24 -0.04 1.67 1.14 1nvmE1 ARG 111 HG3 -0.03 0.11 -0.32 -0.04 1.67 1.39 1nvmE1 ARG 111 HD2 -0.04 0.03 -0.27 -0.04 3.22 2.91 1nvmE1 ARG 111 HD3 -0.07 0.05 -0.23 -0.04 3.22 2.93 1nvmE1 VAL 112 H 0.04 0.85 0.26 -0.55 8.24 8.83 1nvmE1 VAL 112 HA -0.03 0.17 0.87 -0.75 4.13 4.38 1nvmE1 VAL 112 HB 0.08 0.02 0.20 -0.04 2.12 2.38 1nvmE1 VAL 112 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.87 1nvmE1 VAL 112 HG23 0.08 0.01 -0.19 -0.04 0.95 0.81 1nvmE1 ALA 113 H -0.05 0.64 0.35 -0.55 8.40 8.80 1nvmE1 ALA 113 HA 0.19 0.35 1.04 -0.75 4.34 5.17 1nvmE1 ALA 113 HB3 -0.02 -0.05 -0.10 -0.04 1.41 1.20 1nvmE1 THR 114 H 0.13 0.58 0.36 -0.55 8.28 8.81 1nvmE1 THR 114 HA 0.07 0.22 1.00 -0.75 4.39 4.92 1nvmE1 THR 114 HB 0.08 -0.03 -0.02 -0.04 4.32 4.31 1nvmE1 THR 114 HG23 0.07 0.02 -0.20 -0.04 1.22 1.07 1nvmE1 HIS 115 H 0.15 0.19 0.13 -0.55 8.41 8.34 1nvmE1 HIS 115 HA 0.05 -0.00 0.50 -0.75 4.63 4.42 1nvmE1 HIS 115 HB2 0.00 0.07 0.15 -0.04 3.26 3.44 1nvmE1 HIS 115 HB3 0.01 -0.00 0.10 -0.04 3.20 3.27 1nvmE1 HIS 115 HD2 -0.00 0.03 -0.05 -0.04 6.97 6.91 1nvmE1 HIS 115 HE1 -0.02 0.06 0.07 -0.04 7.75 7.81 1nvmE1 CYS 116 H -0.66 0.35 0.19 -0.55 8.50 7.83 1nvmE1 CYS 116 HA -0.10 0.03 0.29 -0.75 4.58 4.05 1nvmE1 CYS 116 HB2 -0.14 0.01 -0.00 -0.04 2.97 2.79 1nvmE1 CYS 116 HB3 -0.17 0.09 -0.08 -0.04 2.97 2.77 1nvmE1 THR 117 H -0.30 0.03 -0.38 -0.55 8.28 7.09 1nvmE1 THR 117 HA -0.03 0.23 0.73 -0.75 4.39 4.57 1nvmE1 THR 117 HB 0.03 0.04 0.10 -0.04 4.32 4.45 1nvmE1 THR 117 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.09 1nvmE1 GLU 118 H 0.03 0.53 -0.30 -0.55 8.60 8.32 1nvmE1 GLU 118 HA 0.06 0.24 0.87 -0.75 4.29 4.71 1nvmE1 GLU 118 HB2 0.10 -0.05 0.14 -0.04 2.09 2.24 1nvmE1 GLU 118 HB3 0.07 -0.00 0.17 -0.04 1.99 2.19 1nvmE1 GLU 118 HG2 0.19 -0.15 -0.16 -0.04 2.34 2.18 1nvmE1 GLU 118 HG3 0.11 0.02 -0.00 -0.04 2.34 2.42 1nvmE1 ALA 119 H 0.05 0.25 -0.29 -0.55 8.40 7.87 1nvmE1 ALA 119 HA 0.10 0.03 0.17 -0.75 4.34 3.89 1nvmE1 ALA 119 HB3 0.06 0.03 0.03 -0.04 1.41 1.49 1nvmE1 ASP 120 H 0.11 0.13 -0.28 -0.55 8.40 7.82 1nvmE1 ASP 120 HA 0.37 0.11 0.36 -0.75 4.63 4.72 1nvmE1 ASP 120 HB2 0.12 0.02 0.11 -0.04 2.71 2.91 1nvmE1 ASP 120 HB3 0.17 0.05 0.08 -0.04 2.70 2.95 1nvmE1 VAL 121 H 0.09 0.49 -0.27 -0.55 8.24 8.01 1nvmE1 VAL 121 HA 0.06 0.09 0.35 -0.75 4.13 3.88 1nvmE1 VAL 121 HB 0.07 -0.06 0.10 -0.04 2.12 2.19 1nvmE1 VAL 121 HG13 0.05 0.00 0.01 -0.04 0.97 0.99 1nvmE1 VAL 121 HG23 0.05 0.12 -0.04 -0.04 0.95 1.03 1nvmE1 SER 122 H 0.15 0.53 -0.36 -0.55 8.46 8.23 1nvmE1 SER 122 HA 0.23 0.03 0.64 -0.75 4.49 4.64 1nvmE1 SER 122 HB2 0.14 -0.08 0.08 -0.04 3.95 4.05 1nvmE1 SER 122 HB3 0.12 -0.02 0.00 -0.04 3.93 3.99 1nvmE1 LYS 123 H -0.11 0.40 -0.25 -0.55 8.42 7.90 1nvmE1 LYS 123 HA -0.42 0.09 0.34 -0.75 4.32 3.57 1nvmE1 LYS 123 HB2 -1.28 0.08 0.12 -0.04 1.87 0.75 1nvmE1 LYS 123 HB3 -0.35 -0.01 0.14 -0.04 1.79 1.54 1nvmE1 LYS 123 HG2 -0.27 -0.03 -0.17 -0.04 1.46 0.95 1nvmE1 LYS 123 HG3 -0.56 0.04 0.05 -0.04 1.46 0.94 1nvmE1 LYS 123 HD2 -0.66 0.01 0.02 -0.04 1.69 1.03 1nvmE1 LYS 123 HD3 -0.24 -0.02 0.01 -0.04 1.68 1.39 1nvmE1 LYS 123 HE2 -0.07 0.07 -0.00 -0.04 2.99 2.95 1nvmE1 LYS 123 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1nvmE1 GLN 124 H -0.13 0.17 -0.11 -0.55 8.47 7.86 1nvmE1 GLN 124 HA -0.12 0.14 0.34 -0.75 4.36 3.96 1nvmE1 GLN 124 HB2 -0.20 0.02 0.07 -0.04 2.15 2.00 1nvmE1 GLN 124 HB3 -0.17 0.05 0.09 -0.04 2.02 1.95 1nvmE1 GLN 124 HG2 -0.55 0.02 0.04 -0.04 2.40 1.87 1nvmE1 GLN 124 HG3 -0.87 -0.05 -0.21 -0.04 2.39 1.22 1nvmE1 GLN 124 HE21 -0.11 0.01 0.02 -0.04 6.97 6.85 1nvmE1 GLN 124 HE22 -0.17 0.03 0.01 -0.04 7.69 7.52 1nvmE1 HIS 125 H -0.08 0.14 -0.32 -0.55 8.41 7.60 1nvmE1 HIS 125 HA 0.05 0.01 0.49 -0.75 4.63 4.43 1nvmE1 HIS 125 HB2 0.04 0.13 0.06 -0.04 3.26 3.45 1nvmE1 HIS 125 HB3 0.04 -0.03 -0.05 -0.04 3.20 3.11 1nvmE1 HIS 125 HD2 -0.01 -0.10 -0.22 -0.04 6.97 6.60 1nvmE1 HIS 125 HE1 -0.01 0.14 0.11 -0.04 7.75 7.95 1nvmE1 ILE 126 H 0.14 0.59 -0.06 -0.55 8.25 8.37 1nvmE1 ILE 126 HA 0.11 -0.02 0.36 -0.75 4.18 3.88 1nvmE1 ILE 126 HB 0.16 0.10 0.06 -0.04 1.89 2.17 1nvmE1 ILE 126 HG12 0.12 -0.04 -0.10 -0.04 1.49 1.43 1nvmE1 ILE 126 HG13 0.16 -0.04 0.02 -0.04 1.21 1.31 1nvmE1 ILE 126 HG23 0.13 0.06 -0.40 -0.04 0.93 0.69 1nvmE1 ILE 126 HD13 0.22 0.00 -0.06 -0.04 0.88 1.00 1nvmE1 GLU 127 H 0.03 0.57 -0.06 -0.55 8.60 8.59 1nvmE1 GLU 127 HA 0.03 0.15 0.49 -0.75 4.29 4.21 1nvmE1 GLU 127 HB2 -0.01 -0.00 0.16 -0.04 2.09 2.20 1nvmE1 GLU 127 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 1nvmE1 GLU 127 HG2 0.02 0.12 0.12 -0.04 2.34 2.56 1nvmE1 GLU 127 HG3 -0.01 0.09 0.15 -0.04 2.34 2.53 1nvmE1 TYR 128 H 0.13 0.43 -0.23 -0.55 8.29 8.07 1nvmE1 TYR 128 HA -0.04 0.04 0.42 -0.75 4.56 4.23 1nvmE1 TYR 128 HB2 -0.06 0.07 0.16 -0.04 3.06 3.18 1nvmE1 TYR 128 HB3 -0.02 0.02 0.14 -0.04 2.98 3.08 1nvmE1 TYR 128 HD2 -0.03 0.01 -0.08 -0.04 7.15 7.01 1nvmE1 TYR 128 HE2 -0.04 -0.01 -0.06 -0.04 6.85 6.70 1nvmE1 ALA 129 H 0.12 0.51 -0.17 -0.55 8.40 8.32 1nvmE1 ALA 129 HA -0.01 -0.03 0.29 -0.75 4.34 3.84 1nvmE1 ALA 129 HB3 0.07 0.02 0.01 -0.04 1.41 1.47 1nvmE1 ARG 130 H 0.00 0.54 -0.19 -0.55 8.46 8.26 1nvmE1 ARG 130 HA -0.02 0.09 0.51 -0.75 4.34 4.17 1nvmE1 ARG 130 HB2 0.00 0.09 0.20 -0.04 1.90 2.15 1nvmE1 ARG 130 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.81 1nvmE1 ARG 130 HG2 0.03 -0.03 0.01 -0.04 1.67 1.64 1nvmE1 ARG 130 HG3 0.03 0.02 0.08 -0.04 1.67 1.75 1nvmE1 ARG 130 HD2 0.01 -0.01 0.06 -0.04 3.22 3.23 1nvmE1 ARG 130 HD3 0.02 0.19 0.12 -0.04 3.22 3.51 1nvmE1 ASN 131 H -0.12 0.46 -0.16 -0.55 8.53 8.16 1nvmE1 ASN 131 HA -0.10 0.03 0.37 -0.75 4.76 4.30 1nvmE1 ASN 131 HB2 -0.11 0.08 0.14 -0.04 2.88 2.96 1nvmE1 ASN 131 HB3 -0.32 0.03 0.11 -0.04 2.79 2.57 1nvmE1 ASN 131 HD21 -0.08 -0.06 0.04 -0.04 7.03 6.89 1nvmE1 ASN 131 HD22 -0.12 0.08 0.21 -0.04 7.74 7.87 1nvmE1 LEU 132 H -0.30 0.39 -0.26 -0.55 8.37 7.65 1nvmE1 LEU 132 HA -0.35 0.05 0.68 -0.75 4.35 3.97 1nvmE1 LEU 132 HB2 -0.27 0.08 0.07 -0.04 1.64 1.48 1nvmE1 LEU 132 HB3 -0.56 -0.02 -0.01 -0.04 1.64 1.02 1nvmE1 LEU 132 HG -0.85 0.07 -0.04 -0.04 1.64 0.77 1nvmE1 LEU 132 HD13 -0.11 -0.05 -0.14 -0.04 0.93 0.59 1nvmE1 LEU 132 HD23 -0.59 -0.01 -0.01 -0.04 0.89 0.24 1nvmE1 GLY 133 H -0.11 0.34 -0.36 -0.55 8.43 7.75 1nvmE1 GLY 133 HA2 -0.03 0.05 0.32 -0.51 4.01 3.84 1nvmE1 GLY 133 HA3 -0.03 0.02 0.46 -0.51 4.01 3.95 1nvmE1 MET 134 H -0.03 0.37 -0.05 -0.55 8.47 8.21 1nvmE1 MET 134 HA 0.08 0.19 0.64 -0.75 4.52 4.68 1nvmE1 MET 134 HB2 0.04 -0.09 -0.17 -0.04 2.15 1.89 1nvmE1 MET 134 HB3 0.08 -0.02 -0.23 -0.04 2.03 1.82 1nvmE1 MET 134 HG2 0.26 0.11 -0.12 -0.04 2.63 2.84 1nvmE1 MET 134 HG3 0.03 0.02 -0.18 -0.04 2.56 2.39 1nvmE1 MET 134 HE3 0.12 -0.02 -0.58 -0.04 2.10 1.57 1nvmE1 ASP 135 H 0.06 0.63 0.31 -0.55 8.40 8.85 1nvmE1 ASP 135 HA 0.03 0.10 0.55 -0.75 4.63 4.56 1nvmE1 ASP 135 HB2 0.05 0.09 0.13 -0.04 2.71 2.94 1nvmE1 ASP 135 HB3 0.06 -0.12 0.25 -0.04 2.70 2.84 1nvmE1 THR 136 H 0.03 0.25 0.17 -0.55 8.28 8.18 1nvmE1 THR 136 HA 0.05 0.09 0.81 -0.75 4.39 4.58 1nvmE1 THR 136 HB 0.03 0.10 0.12 -0.04 4.32 4.53 1nvmE1 THR 136 HG23 0.06 -0.01 -0.15 -0.04 1.22 1.08 1nvmE1 VAL 137 H 0.05 0.57 0.33 -0.55 8.24 8.64 1nvmE1 VAL 137 HA 0.06 0.20 1.07 -0.75 4.13 4.71 1nvmE1 VAL 137 HB 0.05 -0.02 0.04 -0.04 2.12 2.15 1nvmE1 VAL 137 HG13 0.22 -0.02 -0.34 -0.04 0.97 0.78 1nvmE1 VAL 137 HG23 0.05 0.02 -0.36 -0.04 0.95 0.62 1nvmE1 GLY 138 H 0.07 0.77 0.41 -0.55 8.43 9.13 1nvmE1 GLY 138 HA2 0.10 0.15 0.87 -0.51 4.01 4.62 1nvmE1 GLY 138 HA3 0.07 0.04 0.39 -0.51 4.01 4.00 1nvmE1 PHE 139 H 0.18 0.67 0.29 -0.55 8.34 8.94 1nvmE1 PHE 139 HA 0.04 0.13 0.82 -0.75 4.62 4.87 1nvmE1 PHE 139 HB2 -0.09 0.01 -0.46 -0.04 3.15 2.57 1nvmE1 PHE 139 HB3 -0.05 -0.01 -0.24 -0.04 3.06 2.72 1nvmE1 PHE 139 HD2 -0.30 0.01 -0.31 -0.04 7.28 6.64 1nvmE1 PHE 139 HE2 -0.37 -0.04 -0.21 -0.04 7.38 6.72 1nvmE1 PHE 139 HZ -1.25 -0.05 -0.16 -0.04 7.32 5.82 1nvmE1 LEU 140 H -0.13 0.69 0.19 -0.55 8.37 8.57 1nvmE1 LEU 140 HA 0.05 0.24 0.82 -0.75 4.35 4.70 1nvmE1 LEU 140 HB2 0.03 -0.00 0.30 -0.04 1.64 1.93 1nvmE1 LEU 140 HB3 0.01 -0.00 0.05 -0.04 1.64 1.66 1nvmE1 LEU 140 HG 0.05 -0.09 -0.21 -0.04 1.64 1.35 1nvmE1 LEU 140 HD13 0.15 0.02 -0.06 -0.04 0.93 1.00 1nvmE1 LEU 140 HD23 0.04 0.04 -0.12 -0.04 0.89 0.81 1nvmE1 MET 141 H 0.09 0.82 0.29 -0.55 8.47 9.12 1nvmE1 MET 141 HA 0.06 0.03 0.56 -0.75 4.52 4.41 1nvmE1 MET 141 HB2 0.22 0.01 -0.07 -0.04 2.15 2.28 1nvmE1 MET 141 HB3 0.35 -0.14 0.05 -0.04 2.03 2.24 1nvmE1 MET 141 HG2 0.40 -0.04 -0.16 -0.04 2.63 2.79 1nvmE1 MET 141 HG3 0.28 0.19 -0.15 -0.04 2.56 2.84 1nvmE1 MET 141 HE3 0.09 0.00 -0.33 -0.04 2.10 1.82 1nvmE1 MET 142 H 0.15 -0.03 0.25 -0.55 8.47 8.30 1nvmE1 MET 142 HA 0.19 -0.15 0.41 -0.75 4.52 4.21 1nvmE1 MET 142 HB2 0.26 0.09 -0.14 -0.04 2.15 2.31 1nvmE1 MET 142 HB3 0.16 0.16 0.24 -0.04 2.03 2.54 1nvmE1 MET 142 HG2 0.41 -0.13 -0.00 -0.04 2.63 2.88 1nvmE1 MET 142 HG3 0.27 0.01 0.06 -0.04 2.56 2.85 1nvmE1 MET 142 HE3 0.17 0.10 0.06 -0.04 2.10 2.39 1nvmE1 SER 143 H 0.06 0.42 0.11 -0.55 8.46 8.50 1nvmE1 SER 143 HA -0.05 0.15 0.21 -0.75 4.49 4.05 1nvmE1 SER 143 HB2 0.05 -0.08 -0.08 -0.04 3.95 3.79 1nvmE1 SER 143 HB3 0.02 0.06 0.07 -0.04 3.93 4.04 1nvmE1 HIS 144 H 0.16 -0.07 -0.45 -0.55 8.41 7.51 1nvmE1 HIS 144 HA -0.02 0.14 0.43 -0.75 4.63 4.43 1nvmE1 HIS 144 HB2 -0.01 0.11 -0.01 -0.04 3.26 3.30 1nvmE1 HIS 144 HB3 -0.00 -0.25 -0.04 -0.04 3.20 2.87 1nvmE1 HIS 144 HD2 -0.01 0.08 -0.15 -0.04 6.97 6.84 1nvmE1 HIS 144 HE1 0.02 0.05 -0.06 -0.04 7.75 7.71 1nvmE1 MET 145 H -0.28 0.38 -0.14 -0.55 8.47 7.87 1nvmE1 MET 145 HA -0.32 0.15 0.38 -0.75 4.52 3.97 1nvmE1 MET 145 HB2 -0.16 -0.00 0.09 -0.04 2.15 2.04 1nvmE1 MET 145 HB3 -0.09 0.03 0.09 -0.04 2.03 2.02 1nvmE1 MET 145 HG2 -0.68 0.00 -0.01 -0.04 2.63 1.90 1nvmE1 MET 145 HG3 -0.47 -0.10 0.11 -0.04 2.56 2.06 1nvmE1 MET 145 HE3 0.00 0.04 0.02 -0.04 2.10 2.11 1nvmE1 ILE 146 H -0.11 0.20 -0.25 -0.55 8.25 7.54 1nvmE1 ILE 146 HA -0.06 0.24 0.74 -0.75 4.18 4.36 1nvmE1 ILE 146 HB -0.06 0.00 0.02 -0.04 1.89 1.82 1nvmE1 ILE 146 HG12 -0.11 -0.10 -0.11 -0.04 1.49 1.14 1nvmE1 ILE 146 HG13 -0.08 0.07 -0.29 -0.04 1.21 0.87 1nvmE1 ILE 146 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.65 1nvmE1 ILE 146 HD13 -0.07 -0.02 -0.30 -0.04 0.88 0.44 1nvmE1 PRO 147 HA -0.05 0.11 0.31 -0.51 4.44 4.30 1nvmE1 PRO 147 HB2 -0.05 -0.13 0.05 -0.04 2.28 2.11 1nvmE1 PRO 147 HB3 -0.04 0.08 0.13 -0.04 2.02 2.15 1nvmE1 PRO 147 HG2 -0.03 0.06 0.09 -0.04 2.03 2.10 1nvmE1 PRO 147 HG3 -0.03 0.12 0.08 -0.04 2.03 2.16 1nvmE1 PRO 147 HD2 -0.04 0.08 0.19 -0.04 3.68 3.86 1nvmE1 PRO 147 HD3 -0.04 0.25 0.19 -0.04 3.65 4.01 1nvmE1 ALA 148 H -0.07 0.17 0.16 -0.55 8.40 8.12 1nvmE1 ALA 148 HA -0.17 0.09 0.40 -0.75 4.34 3.90 1nvmE1 ALA 148 HB3 -0.12 0.04 -0.03 -0.04 1.41 1.26 1nvmE1 GLU 149 H -0.08 0.09 -0.14 -0.55 8.60 7.92 1nvmE1 GLU 149 HA -0.10 0.14 0.45 -0.75 4.29 4.03 1nvmE1 GLU 149 HB2 -0.05 -0.05 0.04 -0.04 2.09 1.99 1nvmE1 GLU 149 HB3 -0.05 0.07 -0.05 -0.04 1.99 1.92 1nvmE1 GLU 149 HG2 -0.06 0.06 0.03 -0.04 2.34 2.33 1nvmE1 GLU 149 HG3 -0.05 -0.05 0.04 -0.04 2.34 2.24 1nvmE1 LYS 150 H -0.07 0.13 -0.27 -0.55 8.42 7.66 1nvmE1 LYS 150 HA -0.04 0.08 0.44 -0.75 4.32 4.04 1nvmE1 LYS 150 HB2 -0.05 0.10 0.02 -0.04 1.87 1.89 1nvmE1 LYS 150 HB3 -0.04 0.01 0.01 -0.04 1.79 1.73 1nvmE1 LYS 150 HG2 -0.04 -0.10 0.02 -0.04 1.46 1.30 1nvmE1 LYS 150 HG3 -0.03 0.03 0.04 -0.04 1.46 1.46 1nvmE1 LYS 150 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1nvmE1 LYS 150 HD3 -0.03 -0.00 -0.06 -0.04 1.68 1.55 1nvmE1 LYS 150 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1nvmE1 LYS 150 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1nvmE1 LEU 151 H -0.11 0.49 -0.19 -0.55 8.37 8.01 1nvmE1 LEU 151 HA -0.05 0.04 0.42 -0.75 4.35 4.00 1nvmE1 LEU 151 HB2 -0.11 0.10 0.02 -0.04 1.64 1.60 1nvmE1 LEU 151 HB3 -0.27 0.11 0.13 -0.04 1.64 1.58 1nvmE1 LEU 151 HG 0.05 -0.01 -0.11 -0.04 1.64 1.53 1nvmE1 LEU 151 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.92 1nvmE1 LEU 151 HD23 -0.09 0.01 0.02 -0.04 0.89 0.79 1nvmE1 ALA 152 H -0.21 0.55 -0.17 -0.55 8.40 8.02 1nvmE1 ALA 152 HA 0.05 -0.01 0.35 -0.75 4.34 3.97 1nvmE1 ALA 152 HB3 -0.17 0.04 -0.08 -0.04 1.41 1.16 1nvmE1 GLU 153 H -0.04 0.40 -0.26 -0.55 8.60 8.16 1nvmE1 GLU 153 HA -0.01 0.07 0.36 -0.75 4.29 3.96 1nvmE1 GLU 153 HB2 -0.02 0.16 0.14 -0.04 2.09 2.32 1nvmE1 GLU 153 HB3 -0.01 -0.06 -0.03 -0.04 1.99 1.85 1nvmE1 GLU 153 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 1nvmE1 GLU 153 HG3 -0.03 0.31 0.10 -0.04 2.34 2.68 1nvmE1 GLN 154 H 0.00 0.48 -0.17 -0.55 8.47 8.23 1nvmE1 GLN 154 HA -0.00 -0.02 0.61 -0.75 4.36 4.19 1nvmE1 GLN 154 HB2 0.02 0.16 0.22 -0.04 2.15 2.51 1nvmE1 GLN 154 HB3 0.02 -0.17 0.09 -0.04 2.02 1.92 1nvmE1 GLN 154 HG2 -0.01 0.17 0.12 -0.04 2.40 2.63 1nvmE1 GLN 154 HG3 -0.02 0.22 0.20 -0.04 2.39 2.74 1nvmE1 GLN 154 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1nvmE1 GLN 154 HE22 -0.00 0.05 -0.02 -0.04 7.69 7.68 1nvmE1 GLY 155 H 0.13 0.57 -0.08 -0.55 8.43 8.50 1nvmE1 GLY 155 HA2 0.04 -0.07 0.42 -0.51 4.01 3.89 1nvmE1 GLY 155 HA3 0.17 0.09 0.28 -0.51 4.01 4.04 1nvmE1 LYS 156 H 0.04 0.61 -0.16 -0.55 8.42 8.36 1nvmE1 LYS 156 HA -0.02 0.02 0.40 -0.75 4.32 3.97 1nvmE1 LYS 156 HB2 0.02 0.07 0.04 -0.04 1.87 1.96 1nvmE1 LYS 156 HB3 -0.01 0.08 0.13 -0.04 1.79 1.95 1nvmE1 LYS 156 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 1nvmE1 LYS 156 HG3 -0.04 -0.06 -0.11 -0.04 1.46 1.21 1nvmE1 LYS 156 HD2 -0.02 -0.12 0.09 -0.04 1.69 1.59 1nvmE1 LYS 156 HD3 0.00 0.05 -0.07 -0.04 1.68 1.63 1nvmE1 LYS 156 HE2 -0.00 0.10 0.04 -0.04 2.99 3.08 1nvmE1 LYS 156 HE3 -0.01 -0.09 0.01 -0.04 2.99 2.86 1nvmE1 LEU 157 H -0.07 0.39 -0.35 -0.55 8.37 7.79 1nvmE1 LEU 157 HA -0.26 0.04 0.40 -0.75 4.35 3.77 1nvmE1 LEU 157 HB2 -0.11 0.16 0.17 -0.04 1.64 1.82 1nvmE1 LEU 157 HB3 -0.30 0.00 -0.06 -0.04 1.64 1.23 1nvmE1 LEU 157 HG -0.05 0.24 0.07 -0.04 1.64 1.86 1nvmE1 LEU 157 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1nvmE1 LEU 157 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 1nvmE1 MET 158 H -0.13 0.45 -0.11 -0.55 8.47 8.14 1nvmE1 MET 158 HA -0.17 -0.02 0.39 -0.75 4.52 3.97 1nvmE1 MET 158 HB2 -0.02 0.16 0.16 -0.04 2.15 2.42 1nvmE1 MET 158 HB3 0.04 -0.08 0.02 -0.04 2.03 1.97 1nvmE1 MET 158 HG2 0.13 -0.04 0.03 -0.04 2.63 2.71 1nvmE1 MET 158 HG3 0.03 0.04 0.03 -0.04 2.56 2.62 1nvmE1 MET 158 HE3 0.10 0.00 -0.04 -0.04 2.10 2.12 1nvmE1 GLU 159 H -0.08 0.55 -0.18 -0.55 8.60 8.34 1nvmE1 GLU 159 HA -0.02 0.17 0.44 -0.75 4.29 4.13 1nvmE1 GLU 159 HB2 -0.04 -0.02 0.08 -0.04 2.09 2.07 1nvmE1 GLU 159 HB3 -0.05 0.13 0.18 -0.04 1.99 2.20 1nvmE1 GLU 159 HG2 -0.02 0.00 -0.10 -0.04 2.34 2.18 1nvmE1 GLU 159 HG3 -0.03 0.07 0.06 -0.04 2.34 2.40 1nvmE1 SER 160 H -0.16 0.56 -0.20 -0.55 8.46 8.12 1nvmE1 SER 160 HA -0.03 0.02 0.33 -0.75 4.49 4.06 1nvmE1 SER 160 HB2 -0.04 -0.08 0.11 -0.04 3.95 3.89 1nvmE1 SER 160 HB3 -0.12 0.17 0.18 -0.04 3.93 4.12 1nvmE1 TYR 161 H -0.18 0.34 -0.34 -0.55 8.29 7.56 1nvmE1 TYR 161 HA 0.02 0.06 0.54 -0.75 4.56 4.42 1nvmE1 TYR 161 HB2 0.03 0.07 0.04 -0.04 3.06 3.17 1nvmE1 TYR 161 HB3 0.03 -0.09 0.10 -0.04 2.98 2.99 1nvmE1 TYR 161 HD2 0.04 0.00 -0.15 -0.04 7.15 7.00 1nvmE1 TYR 161 HE2 0.03 0.03 -0.12 -0.04 6.85 6.76 1nvmE1 GLY 162 H 0.06 0.41 -0.26 -0.55 8.43 8.09 1nvmE1 GLY 162 HA2 0.04 0.05 0.20 -0.51 4.01 3.79 1nvmE1 GLY 162 HA3 0.06 0.10 0.81 -0.51 4.01 4.47 1nvmE1 ALA 163 H 0.05 0.33 0.11 -0.55 8.40 8.35 1nvmE1 ALA 163 HA 0.04 0.07 0.40 -0.75 4.34 4.10 1nvmE1 ALA 163 HB3 0.04 -0.04 -0.11 -0.04 1.41 1.25 1nvmE1 THR 164 H 0.01 0.50 0.39 -0.55 8.28 8.63 1nvmE1 THR 164 HA -0.01 0.20 0.93 -0.75 4.39 4.76 1nvmE1 THR 164 HB -0.01 -0.01 0.19 -0.04 4.32 4.44 1nvmE1 THR 164 HG23 0.00 0.05 -0.01 -0.04 1.22 1.22 1nvmE1 CYS 165 H -0.00 0.20 0.16 -0.55 8.50 8.32 1nvmE1 CYS 165 HA -0.08 0.34 0.68 -0.75 4.58 4.76 1nvmE1 CYS 165 HB2 -0.07 0.09 -0.12 -0.04 2.97 2.83 1nvmE1 CYS 165 HB3 0.02 -0.10 -0.04 -0.04 2.97 2.80 1nvmE1 ILE 166 H -0.17 0.80 0.22 -0.55 8.25 8.55 1nvmE1 ILE 166 HA -0.03 0.15 1.04 -0.75 4.18 4.59 1nvmE1 ILE 166 HB -0.41 0.05 0.10 -0.04 1.89 1.59 1nvmE1 ILE 166 HG12 -0.10 0.01 -0.35 -0.04 1.49 1.01 1nvmE1 ILE 166 HG13 -0.11 0.05 -0.12 -0.04 1.21 0.99 1nvmE1 ILE 166 HG23 -0.29 -0.04 -0.15 -0.04 0.93 0.40 1nvmE1 ILE 166 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.79 1nvmE1 TYR 167 H 0.12 0.79 0.31 -0.55 8.29 8.96 1nvmE1 TYR 167 HA -0.21 0.27 1.20 -0.75 4.56 5.06 1nvmE1 TYR 167 HB2 -0.09 0.02 0.03 -0.04 3.06 2.99 1nvmE1 TYR 167 HB3 -0.41 -0.06 -0.40 -0.04 2.98 2.07 1nvmE1 TYR 167 HD2 0.00 0.02 -0.48 -0.04 7.15 6.66 1nvmE1 TYR 167 HE2 0.04 0.07 -0.28 -0.04 6.85 6.64 1nvmE1 MET 168 H -0.06 0.58 0.31 -0.55 8.47 8.76 1nvmE1 MET 168 HA 0.02 0.19 0.98 -0.75 4.52 4.96 1nvmE1 MET 168 HB2 0.11 -0.07 0.02 -0.04 2.15 2.16 1nvmE1 MET 168 HB3 0.40 0.10 0.06 -0.04 2.03 2.54 1nvmE1 MET 168 HG2 0.18 0.17 0.11 -0.04 2.63 3.05 1nvmE1 MET 168 HG3 0.08 -0.18 0.15 -0.04 2.56 2.56 1nvmE1 MET 168 HE3 0.14 0.04 -0.03 -0.04 2.10 2.20 1nvmE1 ALA 169 H -0.14 0.76 0.25 -0.55 8.40 8.73 1nvmE1 ALA 169 HA 0.01 0.24 0.98 -0.75 4.34 4.82 1nvmE1 ALA 169 HB3 -0.48 -0.01 -0.06 -0.04 1.41 0.82 1nvmE1 ASP 170 H 0.14 0.75 0.18 -0.55 8.40 8.92 1nvmE1 ASP 170 HA 0.11 0.02 0.76 -0.75 4.63 4.76 1nvmE1 ASP 170 HB2 0.07 0.16 0.07 -0.04 2.71 2.97 1nvmE1 ASP 170 HB3 0.10 -0.05 0.33 -0.04 2.70 3.04 1nvmE1 SER 171 H 0.10 0.27 -0.14 -0.55 8.46 8.14 1nvmE1 SER 171 HA -0.03 0.14 0.21 -0.75 4.49 4.06 1nvmE1 SER 171 HB2 0.02 0.07 0.03 -0.04 3.95 4.03 1nvmE1 SER 171 HB3 -0.60 0.02 0.06 -0.04 3.93 3.37 1nvmE1 GLY 172 H 0.03 0.00 -0.29 -0.55 8.43 7.63 1nvmE1 GLY 172 HA2 -0.17 0.34 0.39 -0.51 4.01 4.07 1nvmE1 GLY 172 HA3 -0.11 0.11 -0.05 -0.51 4.01 3.45 1nvmE1 GLY 173 H -0.01 0.36 -0.37 -0.55 8.43 7.86 1nvmE1 GLY 173 HA2 0.05 -0.01 0.32 -0.51 4.01 3.86 1nvmE1 GLY 173 HA3 0.02 -0.12 0.27 -0.51 4.01 3.67 1nvmE1 ALA 174 H -0.11 -0.15 -0.16 -0.55 8.40 7.44 1nvmE1 ALA 174 HA -0.13 0.40 0.75 -0.75 4.34 4.62 1nvmE1 ALA 174 HB3 -0.52 -0.00 -0.07 -0.04 1.41 0.77 1nvmE1 MET 175 H -0.02 -0.14 -0.05 -0.55 8.47 7.71 1nvmE1 MET 175 HA -0.01 0.22 0.59 -0.75 4.52 4.57 1nvmE1 MET 175 HB2 0.03 -0.11 0.01 -0.04 2.15 2.04 1nvmE1 MET 175 HB3 0.02 0.09 -0.04 -0.04 2.03 2.06 1nvmE1 MET 175 HG2 0.05 0.16 -0.09 -0.04 2.63 2.71 1nvmE1 MET 175 HG3 0.07 -0.20 -0.09 -0.04 2.56 2.29 1nvmE1 MET 175 HE3 0.06 -0.04 -0.17 -0.04 2.10 1.91 1nvmE1 SER 176 H -0.00 0.12 0.16 -0.55 8.46 8.19 1nvmE1 SER 176 HA 0.01 0.28 0.91 -0.75 4.49 4.93 1nvmE1 SER 176 HB2 0.00 -0.08 0.19 -0.04 3.95 4.02 1nvmE1 SER 176 HB3 -0.00 0.17 0.04 -0.04 3.93 4.10 1nvmE1 MET 177 H 0.01 0.23 0.12 -0.55 8.47 8.28 1nvmE1 MET 177 HA 0.02 0.06 0.21 -0.75 4.52 4.06 1nvmE1 MET 177 HB2 0.01 0.03 0.12 -0.04 2.15 2.27 1nvmE1 MET 177 HB3 0.02 0.09 0.01 -0.04 2.03 2.10 1nvmE1 MET 177 HG2 0.03 0.11 -0.06 -0.04 2.63 2.66 1nvmE1 MET 177 HG3 0.03 -0.05 -0.15 -0.04 2.56 2.35 1nvmE1 MET 177 HE3 0.01 0.00 0.02 -0.04 2.10 2.08 1nvmE1 ASN 178 H 0.00 0.12 -0.11 -0.55 8.53 8.00 1nvmE1 ASN 178 HA 0.00 0.13 0.43 -0.75 4.76 4.57 1nvmE1 ASN 178 HB2 -0.00 -0.01 0.08 -0.04 2.88 2.90 1nvmE1 ASN 178 HB3 -0.00 0.07 0.04 -0.04 2.79 2.85 1nvmE1 ASN 178 HD21 0.00 0.07 0.01 -0.04 7.03 7.06 1nvmE1 ASN 178 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 1nvmE1 ASP 179 H 0.00 0.14 -0.34 -0.55 8.40 7.65 1nvmE1 ASP 179 HA -0.01 0.08 0.43 -0.75 4.63 4.38 1nvmE1 ASP 179 HB2 0.01 0.09 0.07 -0.04 2.71 2.84 1nvmE1 ASP 179 HB3 0.01 0.04 0.03 -0.04 2.70 2.74 1nvmE1 ILE 180 H 0.01 0.34 -0.24 -0.55 8.25 7.81 1nvmE1 ILE 180 HA 0.02 0.01 0.44 -0.75 4.18 3.90 1nvmE1 ILE 180 HB 0.02 0.15 0.08 -0.04 1.89 2.11 1nvmE1 ILE 180 HG12 0.02 0.14 -0.10 -0.04 1.49 1.51 1nvmE1 ILE 180 HG13 0.03 -0.05 -0.04 -0.04 1.21 1.11 1nvmE1 ILE 180 HG23 0.04 0.05 -0.09 -0.04 0.93 0.89 1nvmE1 ILE 180 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.74 1nvmE1 ARG 181 H 0.01 0.40 -0.07 -0.55 8.46 8.24 1nvmE1 ARG 181 HA 0.01 0.10 0.41 -0.75 4.34 4.10 1nvmE1 ARG 181 HB2 -0.00 0.04 0.17 -0.04 1.90 2.06 1nvmE1 ARG 181 HB3 -0.00 0.03 0.00 -0.04 1.80 1.79 1nvmE1 ARG 181 HG2 0.00 0.06 -0.00 -0.04 1.67 1.69 1nvmE1 ARG 181 HG3 0.01 0.05 0.02 -0.04 1.67 1.71 1nvmE1 ARG 181 HD2 -0.00 -0.07 -0.03 -0.04 3.22 3.08 1nvmE1 ARG 181 HD3 -0.00 0.05 -0.02 -0.04 3.22 3.21 1nvmE1 ASP 182 H -0.02 0.55 -0.12 -0.55 8.40 8.27 1nvmE1 ASP 182 HA -0.03 0.05 0.36 -0.75 4.63 4.26 1nvmE1 ASP 182 HB2 -0.04 0.07 0.17 -0.04 2.71 2.87 1nvmE1 ASP 182 HB3 -0.05 -0.10 0.04 -0.04 2.70 2.55 1nvmE1 ARG 183 H -0.05 0.46 -0.15 -0.55 8.46 8.17 1nvmE1 ARG 183 HA -0.27 -0.02 0.58 -0.75 4.34 3.87 1nvmE1 ARG 183 HB2 -0.03 0.08 0.17 -0.04 1.90 2.08 1nvmE1 ARG 183 HB3 -0.17 -0.03 0.03 -0.04 1.80 1.59 1nvmE1 ARG 183 HG2 -0.20 -0.02 0.08 -0.04 1.67 1.49 1nvmE1 ARG 183 HG3 -0.10 -0.07 0.09 -0.04 1.67 1.54 1nvmE1 ARG 183 HD2 -0.01 0.03 -0.06 -0.04 3.22 3.14 1nvmE1 ARG 183 HD3 -0.01 -0.10 -0.03 -0.04 3.22 3.03 1nvmE1 MET 184 H 0.01 0.62 -0.05 -0.55 8.47 8.50 1nvmE1 MET 184 HA 0.22 -0.02 0.40 -0.75 4.52 4.38 1nvmE1 MET 184 HB2 0.03 0.04 0.15 -0.04 2.15 2.33 1nvmE1 MET 184 HB3 0.05 0.18 -0.02 -0.04 2.03 2.20 1nvmE1 MET 184 HG2 0.07 -0.01 0.04 -0.04 2.63 2.69 1nvmE1 MET 184 HG3 0.04 -0.02 -0.00 -0.04 2.56 2.54 1nvmE1 MET 184 HE3 0.02 0.03 -0.21 -0.04 2.10 1.90 1nvmE1 ARG 185 H -0.01 0.57 -0.11 -0.55 8.46 8.35 1nvmE1 ARG 185 HA 0.01 0.10 0.48 -0.75 4.34 4.18 1nvmE1 ARG 185 HB2 -0.03 0.03 0.15 -0.04 1.90 2.02 1nvmE1 ARG 185 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.74 1nvmE1 ARG 185 HG2 0.00 0.03 0.04 -0.04 1.67 1.70 1nvmE1 ARG 185 HG3 0.00 0.06 0.09 -0.04 1.67 1.78 1nvmE1 ARG 185 HD2 -0.01 -0.05 -0.11 -0.04 3.22 3.01 1nvmE1 ARG 185 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.13 1nvmE1 ALA 186 H -0.10 0.46 -0.15 -0.55 8.40 8.07 1nvmE1 ALA 186 HA -0.07 0.01 0.35 -0.75 4.34 3.88 1nvmE1 ALA 186 HB3 -0.20 -0.01 0.02 -0.04 1.41 1.18 1nvmE1 PHE 187 H -0.14 0.62 -0.09 -0.55 8.34 8.17 1nvmE1 PHE 187 HA -0.03 -0.05 0.45 -0.75 4.62 4.23 1nvmE1 PHE 187 HB2 -0.03 0.16 0.14 -0.04 3.15 3.38 1nvmE1 PHE 187 HB3 -0.04 0.02 -0.08 -0.04 3.06 2.91 1nvmE1 PHE 187 HD2 -0.04 0.02 -0.06 -0.04 7.28 7.17 1nvmE1 PHE 187 HE2 -0.04 -0.07 -0.12 -0.04 7.38 7.11 1nvmE1 PHE 187 HZ -0.04 -0.09 -0.15 -0.04 7.32 7.00 1nvmE1 LYS 188 H 0.11 0.57 -0.05 -0.55 8.42 8.49 1nvmE1 LYS 188 HA 0.05 0.08 0.49 -0.75 4.32 4.19 1nvmE1 LYS 188 HB2 0.03 -0.00 0.15 -0.04 1.87 2.01 1nvmE1 LYS 188 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 1nvmE1 LYS 188 HG2 0.07 0.15 0.10 -0.04 1.46 1.73 1nvmE1 LYS 188 HG3 0.03 0.05 0.05 -0.04 1.46 1.54 1nvmE1 LYS 188 HD2 0.03 -0.05 -0.10 -0.04 1.69 1.53 1nvmE1 LYS 188 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.55 1nvmE1 LYS 188 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 1nvmE1 LYS 188 HE3 0.01 -0.02 0.04 -0.04 2.99 2.99 1nvmE1 ALA 189 H 0.02 0.45 -0.25 -0.55 8.40 8.08 1nvmE1 ALA 189 HA 0.01 0.02 0.35 -0.75 4.34 3.97 1nvmE1 ALA 189 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1nvmE1 VAL 190 H 0.04 0.25 -0.23 -0.55 8.24 7.74 1nvmE1 VAL 190 HA 0.01 0.25 1.21 -0.75 4.13 4.85 1nvmE1 VAL 190 HB 0.01 -0.08 0.02 -0.04 2.12 2.03 1nvmE1 VAL 190 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 1nvmE1 VAL 190 HG23 0.05 0.03 -0.09 -0.04 0.95 0.90 1nvmE1 LEU 191 H 0.05 0.58 0.10 -0.55 8.37 8.55 1nvmE1 LEU 191 HA 0.01 -0.02 0.60 -0.75 4.35 4.19 1nvmE1 LEU 191 HB2 0.01 0.14 -0.01 -0.04 1.64 1.74 1nvmE1 LEU 191 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.60 1nvmE1 LEU 191 HG 0.11 0.04 0.08 -0.04 1.64 1.82 1nvmE1 LEU 191 HD13 -0.09 -0.02 -0.11 -0.04 0.93 0.66 1nvmE1 LEU 191 HD23 0.01 -0.04 -0.16 -0.04 0.89 0.67 1nvmE1 LYS 192 H -0.01 0.02 0.14 -0.55 8.42 8.02 1nvmE1 LYS 192 HA -0.00 0.15 0.53 -0.75 4.32 4.24 1nvmE1 LYS 192 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.86 1nvmE1 LYS 192 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.85 1nvmE1 LYS 192 HG2 -0.01 0.05 0.05 -0.04 1.46 1.51 1nvmE1 LYS 192 HG3 -0.01 -0.02 0.10 -0.04 1.46 1.50 1nvmE1 LYS 192 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.65 1nvmE1 LYS 192 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1nvmE1 LYS 192 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1nvmE1 LYS 192 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.89 1nvmE1 PRO 193 HA -0.01 0.19 0.42 -0.51 4.44 4.53 1nvmE1 PRO 193 HB2 -0.01 -0.03 0.05 -0.04 2.28 2.25 1nvmE1 PRO 193 HB3 -0.01 0.05 0.11 -0.04 2.02 2.14 1nvmE1 PRO 193 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.06 1nvmE1 PRO 193 HG3 -0.00 0.14 0.09 -0.04 2.03 2.22 1nvmE1 PRO 193 HD2 -0.01 0.02 0.20 -0.04 3.68 3.85 1nvmE1 PRO 193 HD3 -0.00 0.15 0.26 -0.04 3.65 4.01 1nvmE1 GLU 194 H -0.01 0.02 -0.25 -0.55 8.60 7.81 1nvmE1 GLU 194 HA -0.02 0.13 0.47 -0.75 4.29 4.12 1nvmE1 GLU 194 HB2 -0.01 0.01 0.06 -0.04 2.09 2.10 1nvmE1 GLU 194 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 1nvmE1 GLU 194 HG2 -0.01 0.06 -0.24 -0.04 2.34 2.10 1nvmE1 GLU 194 HG3 -0.01 0.00 -0.08 -0.04 2.34 2.21 1nvmE1 THR 195 H -0.02 0.30 -0.47 -0.55 8.28 7.53 1nvmE1 THR 195 HA -0.04 0.11 0.54 -0.75 4.39 4.26 1nvmE1 THR 195 HB -0.04 0.14 0.06 -0.04 4.32 4.44 1nvmE1 THR 195 HG23 -0.06 -0.01 -0.25 -0.04 1.22 0.85 1nvmE1 GLN 196 H -0.07 0.60 0.42 -0.55 8.47 8.88 1nvmE1 GLN 196 HA -0.09 0.16 0.64 -0.75 4.36 4.31 1nvmE1 GLN 196 HB2 -0.12 -0.14 0.15 -0.04 2.15 2.01 1nvmE1 GLN 196 HB3 -0.14 -0.08 0.07 -0.04 2.02 1.83 1nvmE1 GLN 196 HG2 -0.06 0.19 0.18 -0.04 2.40 2.67 1nvmE1 GLN 196 HG3 -0.08 -0.09 0.03 -0.04 2.39 2.20 1nvmE1 GLN 196 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.83 1nvmE1 GLN 196 HE22 -0.04 0.30 -0.20 -0.04 7.69 7.71 1nvmE1 VAL 197 H -0.15 0.20 0.25 -0.55 8.24 7.99 1nvmE1 VAL 197 HA -0.31 0.28 1.05 -0.75 4.13 4.40 1nvmE1 VAL 197 HB -0.14 -0.02 0.12 -0.04 2.12 2.04 1nvmE1 VAL 197 HG13 -0.27 -0.01 -0.01 -0.04 0.97 0.64 1nvmE1 VAL 197 HG23 -0.15 0.06 -0.17 -0.04 0.95 0.64 1nvmE1 GLY 198 H -0.52 0.68 0.30 -0.55 8.43 8.34 1nvmE1 GLY 198 HA2 -0.59 0.25 0.97 -0.51 4.01 4.13 1nvmE1 GLY 198 HA3 -1.98 -0.05 0.17 -0.51 4.01 1.65 1nvmE1 MET 199 H -0.25 0.66 0.34 -0.55 8.47 8.67 1nvmE1 MET 199 HA -0.01 0.21 1.10 -0.75 4.52 5.07 1nvmE1 MET 199 HB2 -0.04 0.08 -0.01 -0.04 2.15 2.14 1nvmE1 MET 199 HB3 -0.05 0.02 0.20 -0.04 2.03 2.16 1nvmE1 MET 199 HG2 0.00 0.04 -0.12 -0.04 2.63 2.51 1nvmE1 MET 199 HG3 0.01 -0.16 -0.21 -0.04 2.56 2.15 1nvmE1 MET 199 HE3 0.05 -0.05 -0.26 -0.04 2.10 1.80 1nvmE1 HIS 200 H 0.15 0.57 0.20 -0.55 8.41 8.79 1nvmE1 HIS 200 HA 0.07 0.16 0.77 -0.75 4.63 4.87 1nvmE1 HIS 200 HB2 0.17 0.08 -0.10 -0.04 3.26 3.36 1nvmE1 HIS 200 HB3 -0.09 -0.03 0.15 -0.04 3.20 3.19 1nvmE1 HIS 200 HD2 0.16 -0.19 -0.21 -0.04 6.97 6.68 1nvmE1 HIS 200 HE1 0.10 -0.05 -0.08 -0.04 7.75 7.68 1nvmE1 ALA 201 H -0.12 0.28 0.03 -0.55 8.40 8.04 1nvmE1 ALA 201 HA 0.02 -0.01 0.81 -0.75 4.34 4.41 1nvmE1 ALA 201 HB3 -0.03 0.04 0.06 -0.04 1.41 1.44 1nvmE1 HIS 202 H 0.09 0.14 0.24 -0.55 8.41 8.33 1nvmE1 HIS 202 HA -0.03 0.26 0.91 -0.75 4.63 5.02 1nvmE1 HIS 202 HB2 -0.01 0.05 0.10 -0.04 3.26 3.36 1nvmE1 HIS 202 HB3 -0.01 -0.06 0.02 -0.04 3.20 3.10 1nvmE1 HIS 202 HD2 0.11 -0.06 -0.40 -0.04 6.97 6.58 1nvmE1 HIS 202 HE1 0.04 -0.21 -0.11 -0.04 7.75 7.43 1nvmE1 HIS 203 H 0.21 0.80 0.02 -0.55 8.41 8.90 1nvmE1 HIS 203 HA 0.01 -0.06 0.54 -0.75 4.63 4.37 1nvmE1 HIS 203 HB2 -0.01 0.17 -0.40 -0.04 3.26 2.98 1nvmE1 HIS 203 HB3 0.02 0.21 -0.25 -0.04 3.20 3.14 1nvmE1 HIS 203 HD2 0.00 0.19 -0.01 -0.04 6.97 7.11 1nvmE1 HIS 203 HE1 0.01 0.09 -0.07 -0.04 7.75 7.73 1nvmE1 ASN 204 H 0.07 0.14 -0.33 -0.55 8.53 7.87 1nvmE1 ASN 204 HA -0.00 0.00 0.14 -0.75 4.76 4.15 1nvmE1 ASN 204 HB2 -0.01 0.25 0.11 -0.04 2.88 3.19 1nvmE1 ASN 204 HB3 -0.01 0.17 0.13 -0.04 2.79 3.03 1nvmE1 ASN 204 HD21 -0.12 -0.10 -0.16 -0.04 7.03 6.61 1nvmE1 ASN 204 HD22 -0.07 0.54 -0.40 -0.04 7.74 7.77 1nvmE1 LEU 205 H -0.03 0.03 -0.23 -0.55 8.37 7.59 1nvmE1 LEU 205 HA -0.04 0.23 0.81 -0.75 4.35 4.60 1nvmE1 LEU 205 HB2 -0.02 -0.10 -0.02 -0.04 1.64 1.46 1nvmE1 LEU 205 HB3 -0.02 0.02 0.13 -0.04 1.64 1.73 1nvmE1 LEU 205 HG -0.02 0.19 -0.02 -0.04 1.64 1.75 1nvmE1 LEU 205 HD13 -0.02 0.03 -0.18 -0.04 0.93 0.72 1nvmE1 LEU 205 HD23 0.02 0.02 -0.14 -0.04 0.89 0.75 1nvmE1 SER 206 H -0.27 0.61 -0.23 -0.55 8.46 8.01 1nvmE1 SER 206 HA -0.92 0.09 0.30 -0.75 4.49 3.21 1nvmE1 SER 206 HB2 -0.18 -0.04 0.20 -0.04 3.95 3.89 1nvmE1 SER 206 HB3 -0.17 0.02 -0.05 -0.04 3.93 3.68 1nvmE1 LEU 207 H -0.05 0.05 -0.35 -0.55 8.37 7.47 1nvmE1 LEU 207 HA 0.06 0.22 0.73 -0.75 4.35 4.61 1nvmE1 LEU 207 HB2 0.02 0.10 -0.03 -0.04 1.64 1.69 1nvmE1 LEU 207 HB3 0.04 -0.12 0.09 -0.04 1.64 1.60 1nvmE1 LEU 207 HG -0.02 0.20 -0.27 -0.04 1.64 1.52 1nvmE1 LEU 207 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1nvmE1 LEU 207 HD23 0.01 0.03 -0.16 -0.04 0.89 0.72 1nvmE1 GLY 208 H 0.63 0.16 -0.29 -0.55 8.43 8.39 1nvmE1 GLY 208 HA2 0.08 0.07 0.11 -0.51 4.01 3.75 1nvmE1 GLY 208 HA3 0.13 0.08 -0.03 -0.51 4.01 3.68 1nvmE1 VAL 209 H 0.14 0.16 -0.18 -0.55 8.24 7.80 1nvmE1 VAL 209 HA 0.12 0.12 0.45 -0.75 4.13 4.07 1nvmE1 VAL 209 HB 0.08 0.05 0.05 -0.04 2.12 2.26 1nvmE1 VAL 209 HG13 0.13 0.03 -0.15 -0.04 0.97 0.94 1nvmE1 VAL 209 HG23 -0.00 -0.00 -0.05 -0.04 0.95 0.85 1nvmE1 ALA 210 H 0.10 0.08 -0.16 -0.55 8.40 7.87 1nvmE1 ALA 210 HA 0.07 0.10 0.26 -0.75 4.34 4.02 1nvmE1 ALA 210 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 1nvmE1 ASN 211 H 0.07 0.67 -0.18 -0.55 8.53 8.54 1nvmE1 ASN 211 HA 0.05 0.01 0.42 -0.75 4.76 4.48 1nvmE1 ASN 211 HB2 0.05 0.15 0.06 -0.04 2.88 3.09 1nvmE1 ASN 211 HB3 0.04 -0.06 -0.07 -0.04 2.79 2.66 1nvmE1 ASN 211 HD21 0.02 0.40 -0.21 -0.04 7.03 7.21 1nvmE1 ASN 211 HD22 0.04 -0.13 -0.11 -0.04 7.74 7.49 1nvmE1 SER 212 H 0.08 0.32 -0.34 -0.55 8.46 7.97 1nvmE1 SER 212 HA 0.03 0.00 0.39 -0.75 4.49 4.16 1nvmE1 SER 212 HB2 0.09 0.06 0.11 -0.04 3.95 4.18 1nvmE1 SER 212 HB3 -0.26 0.01 0.02 -0.04 3.93 3.65 1nvmE1 ILE 213 H 0.23 0.59 -0.07 -0.55 8.25 8.44 1nvmE1 ILE 213 HA 0.59 0.07 0.41 -0.75 4.18 4.49 1nvmE1 ILE 213 HB 0.13 0.10 0.13 -0.04 1.89 2.20 1nvmE1 ILE 213 HG12 -0.06 0.02 -0.04 -0.04 1.49 1.37 1nvmE1 ILE 213 HG13 0.21 0.05 -0.01 -0.04 1.21 1.42 1nvmE1 ILE 213 HG23 0.11 0.01 -0.18 -0.04 0.93 0.83 1nvmE1 ILE 213 HD13 -0.05 -0.03 -0.12 -0.04 0.88 0.64 1nvmE1 VAL 214 H 0.12 0.50 -0.12 -0.55 8.24 8.20 1nvmE1 VAL 214 HA 0.06 0.06 0.43 -0.75 4.13 3.93 1nvmE1 VAL 214 HB 0.05 0.03 0.14 -0.04 2.12 2.30 1nvmE1 VAL 214 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 1nvmE1 VAL 214 HG23 0.04 0.00 0.02 -0.04 0.95 0.97 1nvmE1 ALA 215 H 0.08 0.48 -0.23 -0.55 8.40 8.18 1nvmE1 ALA 215 HA 0.03 0.03 0.31 -0.75 4.34 3.95 1nvmE1 ALA 215 HB3 0.03 0.00 0.05 -0.04 1.41 1.44 1nvmE1 VAL 216 H 0.13 0.50 -0.21 -0.55 8.24 8.11 1nvmE1 VAL 216 HA -0.02 0.11 0.43 -0.75 4.13 3.89 1nvmE1 VAL 216 HB 0.10 0.07 0.13 -0.04 2.12 2.38 1nvmE1 VAL 216 HG13 -0.64 0.02 -0.14 -0.04 0.97 0.17 1nvmE1 VAL 216 HG23 0.22 0.02 -0.07 -0.04 0.95 1.09 1nvmE1 GLU 217 H -0.00 0.45 -0.17 -0.55 8.60 8.33 1nvmE1 GLU 217 HA -0.88 0.04 0.33 -0.75 4.29 3.03 1nvmE1 GLU 217 HB2 -0.09 0.03 0.14 -0.04 2.09 2.13 1nvmE1 GLU 217 HB3 -0.30 -0.05 0.03 -0.04 1.99 1.63 1nvmE1 GLU 217 HG2 -0.38 0.00 0.01 -0.04 2.34 1.93 1nvmE1 GLU 217 HG3 0.15 0.17 0.04 -0.04 2.34 2.66 1nvmE1 GLU 218 H -0.04 0.37 -0.41 -0.55 8.60 7.98 1nvmE1 GLU 218 HA -0.01 0.09 0.56 -0.75 4.29 4.17 1nvmE1 GLU 218 HB2 0.01 0.05 0.11 -0.04 2.09 2.21 1nvmE1 GLU 218 HB3 0.01 -0.06 0.14 -0.04 1.99 2.04 1nvmE1 GLU 218 HG2 -0.02 0.06 -0.04 -0.04 2.34 2.30 1nvmE1 GLU 218 HG3 0.00 -0.17 -0.02 -0.04 2.34 2.11 1nvmE1 GLY 219 H 0.03 0.47 -0.48 -0.55 8.43 7.90 1nvmE1 GLY 219 HA2 0.05 0.05 0.24 -0.51 4.01 3.84 1nvmE1 GLY 219 HA3 0.03 0.10 0.64 -0.51 4.01 4.27 1nvmE1 CYS 220 H -0.01 0.48 -0.01 -0.55 8.50 8.41 1nvmE1 CYS 220 HA -0.07 0.01 0.33 -0.75 4.58 4.09 1nvmE1 CYS 220 HB2 -0.08 0.00 -0.16 -0.04 2.97 2.68 1nvmE1 CYS 220 HB3 -0.02 0.17 -0.20 -0.04 2.97 2.89 1nvmE1 ASP 221 H -0.12 0.39 0.39 -0.55 8.40 8.51 1nvmE1 ASP 221 HA -0.03 0.23 0.78 -0.75 4.63 4.85 1nvmE1 ASP 221 HB2 -0.13 -0.05 0.16 -0.04 2.71 2.64 1nvmE1 ASP 221 HB3 -0.06 -0.01 0.04 -0.04 2.70 2.63 1nvmE1 ARG 222 H -0.19 0.38 0.39 -0.55 8.46 8.49 1nvmE1 ARG 222 HA 0.08 0.36 1.06 -0.75 4.34 5.09 1nvmE1 ARG 222 HB2 -0.40 -0.15 0.02 -0.04 1.90 1.33 1nvmE1 ARG 222 HB3 0.01 -0.05 -0.07 -0.04 1.80 1.65 1nvmE1 ARG 222 HG2 -0.37 0.12 -0.12 -0.04 1.67 1.26 1nvmE1 ARG 222 HG3 -0.28 0.01 -0.22 -0.04 1.67 1.14 1nvmE1 ARG 222 HD2 -0.22 -0.08 -0.22 -0.04 3.22 2.66 1nvmE1 ARG 222 HD3 -0.68 -0.05 -0.18 -0.04 3.22 2.27 1nvmE1 VAL 223 H 0.12 0.65 0.30 -0.55 8.24 8.76 1nvmE1 VAL 223 HA -0.05 0.12 1.08 -0.75 4.13 4.53 1nvmE1 VAL 223 HB -0.18 -0.00 0.06 -0.04 2.12 1.96 1nvmE1 VAL 223 HG13 -0.71 -0.03 -0.19 -0.04 0.97 0.01 1nvmE1 VAL 223 HG23 -0.06 0.02 -0.26 -0.04 0.95 0.61 1nvmE1 ASP 224 H 0.11 0.64 0.38 -0.55 8.40 8.99 1nvmE1 ASP 224 HA 0.12 0.32 0.83 -0.75 4.63 5.15 1nvmE1 ASP 224 HB2 0.19 0.02 0.34 -0.04 2.71 3.22 1nvmE1 ASP 224 HB3 0.03 -0.10 -0.03 -0.04 2.70 2.56 1nvmE1 ALA 225 H -0.01 0.59 0.43 -0.55 8.40 8.86 1nvmE1 ALA 225 HA -0.15 0.09 0.60 -0.75 4.34 4.13 1nvmE1 ALA 225 HB3 -0.10 0.03 -0.21 -0.04 1.41 1.09 1nvmE1 SER 226 H -0.07 0.57 0.25 -0.55 8.46 8.67 1nvmE1 SER 226 HA -0.01 0.08 0.93 -0.75 4.49 4.73 1nvmE1 SER 226 HB2 0.00 0.06 0.04 -0.04 3.95 4.01 1nvmE1 SER 226 HB3 -0.01 -0.11 -0.29 -0.04 3.93 3.48 1nvmE1 LEU 227 H -0.00 0.18 0.19 -0.55 8.37 8.19 1nvmE1 LEU 227 HA -0.01 -0.06 0.60 -0.75 4.35 4.13 1nvmE1 LEU 227 HB2 0.00 0.03 0.19 -0.04 1.64 1.82 1nvmE1 LEU 227 HB3 -0.01 0.11 0.05 -0.04 1.64 1.75 1nvmE1 LEU 227 HG -0.01 -0.09 0.08 -0.04 1.64 1.59 1nvmE1 LEU 227 HD13 -0.01 0.04 -0.03 -0.04 0.93 0.88 1nvmE1 LEU 227 HD23 -0.01 -0.00 0.06 -0.04 0.89 0.89 1nvmE1 ALA 228 H -0.02 0.06 0.27 -0.55 8.40 8.16 1nvmE1 ALA 228 HA -0.02 0.04 0.37 -0.75 4.34 3.97 1nvmE1 ALA 228 HB3 -0.00 0.09 0.08 -0.04 1.41 1.53 1nvmE1 GLY 229 H -0.04 0.27 -0.51 -0.55 8.43 7.60 1nvmE1 GLY 229 HA2 -0.08 -0.05 -0.07 -0.51 4.01 3.31 1nvmE1 GLY 229 HA3 -0.05 0.23 0.49 -0.51 4.01 4.17 1nvmE1 MET 230 H 0.00 0.52 -0.41 -0.55 8.47 8.03 1nvmE1 MET 230 HA 0.02 0.09 0.19 -0.75 4.52 4.08 1nvmE1 MET 230 HB2 0.03 0.20 0.10 -0.04 2.15 2.45 1nvmE1 MET 230 HB3 0.05 -0.23 0.13 -0.04 2.03 1.93 1nvmE1 MET 230 HG2 0.13 -0.01 -0.04 -0.04 2.63 2.67 1nvmE1 MET 230 HG3 0.06 -0.06 -0.09 -0.04 2.56 2.42 1nvmE1 MET 230 HE3 -0.04 0.02 -0.18 -0.04 2.10 1.86 1nvmE1 GLY 231 H 0.05 0.35 0.17 -0.55 8.43 8.45 1nvmE1 GLY 231 HA2 0.12 0.06 -0.20 -0.51 4.01 3.49 1nvmE1 GLY 231 HA3 0.10 -0.03 0.09 -0.51 4.01 3.66 1nvmE1 ALA 232 H 0.29 0.04 0.02 -0.55 8.40 8.21 1nvmE1 ALA 232 HA 0.05 0.16 0.46 -0.75 4.34 4.25 1nvmE1 ALA 232 HB3 -0.18 0.00 -0.16 -0.04 1.41 1.03 1nvmE1 GLY 233 H -0.03 0.16 0.14 -0.55 8.43 8.15 1nvmE1 GLY 233 HA2 -0.02 0.06 0.39 -0.51 4.01 3.93 1nvmE1 GLY 233 HA3 -0.05 -0.02 0.43 -0.51 4.01 3.86 1nvmE1 ALA 234 H 0.04 0.08 0.12 -0.55 8.40 8.09 1nvmE1 ALA 234 HA 0.05 0.22 0.53 -0.75 4.34 4.38 1nvmE1 ALA 234 HB3 0.05 -0.07 -0.25 -0.04 1.41 1.09 1nvmE1 GLY 235 H 0.14 0.32 -0.59 -0.55 8.43 7.74 1nvmE1 GLY 235 HA2 0.10 -0.06 -0.07 -0.51 4.01 3.46 1nvmE1 GLY 235 HA3 0.05 0.27 0.56 -0.51 4.01 4.38 1nvmE1 ASN 236 H -0.05 0.42 -0.10 -0.55 8.53 8.25 1nvmE1 ASN 236 HA -0.53 0.15 0.69 -0.75 4.76 4.32 1nvmE1 ASN 236 HB2 -0.14 -0.04 -0.19 -0.04 2.88 2.47 1nvmE1 ASN 236 HB3 -0.28 0.01 0.02 -0.04 2.79 2.50 1nvmE1 ASN 236 HD21 -0.23 -0.07 -0.09 -0.04 7.03 6.60 1nvmE1 ASN 236 HD22 -0.80 0.12 -0.06 -0.04 7.74 6.97 1nvmE1 ALA 237 H -0.26 0.31 0.05 -0.55 8.40 7.95 1nvmE1 ALA 237 HA -0.22 -0.04 0.29 -0.75 4.34 3.62 1nvmE1 ALA 237 HB3 -0.14 0.04 -0.04 -0.04 1.41 1.23 1nvmE1 PRO 238 HA -0.09 0.07 0.54 -0.51 4.44 4.45 1nvmE1 PRO 238 HB2 -0.08 -0.11 0.03 -0.04 2.28 2.08 1nvmE1 PRO 238 HB3 -0.13 0.20 -0.11 -0.04 2.02 1.94 1nvmE1 PRO 238 HG2 -0.14 -0.07 0.11 -0.04 2.03 1.88 1nvmE1 PRO 238 HG3 -0.30 0.16 0.04 -0.04 2.03 1.90 1nvmE1 PRO 238 HD2 -0.39 -0.07 0.11 -0.04 3.68 3.29 1nvmE1 PRO 238 HD3 -0.67 0.37 0.16 -0.04 3.65 3.47 1nvmE1 LEU 239 H -0.03 0.66 0.25 -0.55 8.37 8.69 1nvmE1 LEU 239 HA 0.05 0.13 0.17 -0.75 4.35 3.94 1nvmE1 LEU 239 HB2 -0.00 -0.04 -0.30 -0.04 1.64 1.25 1nvmE1 LEU 239 HB3 -0.00 -0.11 -0.20 -0.04 1.64 1.29 1nvmE1 LEU 239 HG 0.03 0.02 -0.36 -0.04 1.64 1.29 1nvmE1 LEU 239 HD13 0.08 0.03 -0.16 -0.04 0.93 0.83 1nvmE1 LEU 239 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 1nvmE1 GLU 240 H -0.01 0.03 -0.08 -0.55 8.60 7.99 1nvmE1 GLU 240 HA -0.02 0.11 0.33 -0.75 4.29 3.96 1nvmE1 GLU 240 HB2 -0.04 0.09 -0.02 -0.04 2.09 2.07 1nvmE1 GLU 240 HB3 -0.03 0.03 -0.11 -0.04 1.99 1.83 1nvmE1 GLU 240 HG2 -0.03 0.07 -0.14 -0.04 2.34 2.20 1nvmE1 GLU 240 HG3 -0.04 0.13 -0.01 -0.04 2.34 2.38 1nvmE1 VAL 241 H -0.02 0.07 -0.44 -0.55 8.24 7.31 1nvmE1 VAL 241 HA -0.04 0.12 0.44 -0.75 4.13 3.89 1nvmE1 VAL 241 HB -0.02 0.09 0.09 -0.04 2.12 2.24 1nvmE1 VAL 241 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.85 1nvmE1 VAL 241 HG23 -0.03 -0.01 -0.01 -0.04 0.95 0.86 1nvmE1 PHE 242 H 0.12 0.56 -0.03 -0.55 8.34 8.43 1nvmE1 PHE 242 HA -0.05 0.01 0.40 -0.75 4.62 4.24 1nvmE1 PHE 242 HB2 -0.03 -0.06 -0.06 -0.04 3.15 2.96 1nvmE1 PHE 242 HB3 -0.03 0.07 -0.00 -0.04 3.06 3.06 1nvmE1 PHE 242 HD2 0.03 -0.03 -0.16 -0.04 7.28 7.08 1nvmE1 PHE 242 HE2 0.20 0.05 -0.26 -0.04 7.38 7.34 1nvmE1 PHE 242 HZ 0.32 0.12 -0.16 -0.04 7.32 7.57 1nvmE1 ILE 243 H 0.04 0.56 -0.22 -0.55 8.25 8.08 1nvmE1 ILE 243 HA -0.36 0.07 0.40 -0.75 4.18 3.54 1nvmE1 ILE 243 HB -0.11 0.02 0.03 -0.04 1.89 1.78 1nvmE1 ILE 243 HG12 0.11 0.11 -0.06 -0.04 1.49 1.61 1nvmE1 ILE 243 HG13 -0.01 -0.03 -0.14 -0.04 1.21 0.98 1nvmE1 ILE 243 HG23 -0.60 -0.01 -0.18 -0.04 0.93 0.10 1nvmE1 ILE 243 HD13 0.09 0.00 -0.14 -0.04 0.88 0.79 1nvmE1 ALA 244 H -0.12 0.47 -0.20 -0.55 8.40 8.00 1nvmE1 ALA 244 HA -0.12 0.01 0.45 -0.75 4.34 3.92 1nvmE1 ALA 244 HB3 -0.08 0.02 0.12 -0.04 1.41 1.43 1nvmE1 VAL 245 H -0.22 0.53 -0.18 -0.55 8.24 7.82 1nvmE1 VAL 245 HA -0.22 0.04 0.38 -0.75 4.13 3.58 1nvmE1 VAL 245 HB -0.32 0.06 0.14 -0.04 2.12 1.96 1nvmE1 VAL 245 HG13 -0.31 -0.01 -0.10 -0.04 0.97 0.51 1nvmE1 VAL 245 HG23 -0.11 0.03 0.00 -0.04 0.95 0.82 1nvmE1 ALA 246 H -0.53 0.66 -0.07 -0.55 8.40 7.91 1nvmE1 ALA 246 HA -0.74 0.01 0.30 -0.75 4.34 3.15 1nvmE1 ALA 246 HB3 -0.25 0.01 0.03 -0.04 1.41 1.16 1nvmE1 GLU 247 H -0.18 0.65 -0.19 -0.55 8.60 8.32 1nvmE1 GLU 247 HA 0.15 0.08 0.48 -0.75 4.29 4.25 1nvmE1 GLU 247 HB2 -0.02 0.01 0.13 -0.04 2.09 2.17 1nvmE1 GLU 247 HB3 -0.05 0.11 0.15 -0.04 1.99 2.15 1nvmE1 GLU 247 HG2 0.04 -0.08 -0.01 -0.04 2.34 2.24 1nvmE1 GLU 247 HG3 0.05 0.04 -0.08 -0.04 2.34 2.30 1nvmE1 ARG 248 H -0.14 0.54 -0.05 -0.55 8.46 8.25 1nvmE1 ARG 248 HA -0.07 0.02 0.54 -0.75 4.34 4.07 1nvmE1 ARG 248 HB2 -0.17 0.07 0.15 -0.04 1.90 1.91 1nvmE1 ARG 248 HB3 -0.10 -0.05 0.03 -0.04 1.80 1.63 1nvmE1 ARG 248 HG2 -0.09 0.19 0.09 -0.04 1.67 1.82 1nvmE1 ARG 248 HG3 -0.08 -0.09 0.01 -0.04 1.67 1.47 1nvmE1 ARG 248 HD2 -0.04 0.03 0.02 -0.04 3.22 3.18 1nvmE1 ARG 248 HD3 -0.04 -0.06 0.01 -0.04 3.22 3.09 1nvmE1 LEU 249 H -0.35 0.51 -0.18 -0.55 8.37 7.80 1nvmE1 LEU 249 HA -0.20 0.05 0.60 -0.75 4.35 4.04 1nvmE1 LEU 249 HB2 -1.26 0.04 0.11 -0.04 1.64 0.49 1nvmE1 LEU 249 HB3 -0.92 -0.03 0.08 -0.04 1.64 0.73 1nvmE1 LEU 249 HG -0.54 0.14 -0.01 -0.04 1.64 1.19 1nvmE1 LEU 249 HD13 -1.04 -0.04 -0.08 -0.04 0.93 -0.27 1nvmE1 LEU 249 HD23 -0.22 -0.01 -0.03 -0.04 0.89 0.59 1nvmE1 GLY 250 H -0.06 0.34 -0.46 -0.55 8.43 7.70 1nvmE1 GLY 250 HA2 0.06 0.03 0.29 -0.51 4.01 3.87 1nvmE1 GLY 250 HA3 0.09 0.02 0.47 -0.51 4.01 4.08 1nvmE1 TRP 251 H 0.15 0.39 -0.07 -0.55 7.97 7.89 1nvmE1 TRP 251 HA 0.04 0.27 0.47 -0.75 4.62 4.65 1nvmE1 TRP 251 HB2 0.05 -0.12 0.00 -0.04 3.23 3.13 1nvmE1 TRP 251 HB3 0.09 0.02 -0.08 -0.04 3.23 3.21 1nvmE1 TRP 251 HD1 0.09 0.10 -0.31 -0.04 7.22 7.06 1nvmE1 TRP 251 HE1 0.23 0.00 -0.06 -0.04 10.20 10.34 1nvmE1 TRP 251 HE3 0.01 -0.05 -0.08 -0.04 7.59 7.43 1nvmE1 TRP 251 HZ2 -0.03 -0.01 -0.06 -0.04 7.44 7.29 1nvmE1 TRP 251 HZ3 0.16 -0.08 -0.05 -0.04 7.13 7.12 1nvmE1 TRP 251 HH2 0.02 0.06 0.03 -0.04 7.19 7.26 1nvmE1 ASN 252 H 0.13 0.43 0.11 -0.55 8.53 8.65 1nvmE1 ASN 252 HA -0.05 0.02 0.62 -0.75 4.76 4.60 1nvmE1 ASN 252 HB2 0.01 0.06 0.09 -0.04 2.88 3.00 1nvmE1 ASN 252 HB3 0.01 0.25 -0.03 -0.04 2.79 2.98 1nvmE1 ASN 252 HD21 -0.01 -0.08 0.02 -0.04 7.03 6.92 1nvmE1 ASN 252 HD22 -0.01 0.40 -0.04 -0.04 7.74 8.04 1nvmE1 HIS 253 H -0.24 0.32 0.06 -0.55 8.41 8.01 1nvmE1 HIS 253 HA 0.15 0.13 0.68 -0.75 4.63 4.85 1nvmE1 HIS 253 HB2 0.16 -0.07 -0.03 -0.04 3.26 3.28 1nvmE1 HIS 253 HB3 0.16 0.01 -0.08 -0.04 3.20 3.26 1nvmE1 HIS 253 HD2 0.05 0.12 -0.16 -0.04 6.97 6.94 1nvmE1 HIS 253 HE1 0.02 0.15 0.02 -0.04 7.75 7.90 1nvmE1 GLY 254 H -0.37 0.05 -0.00 -0.55 8.43 7.56 1nvmE1 GLY 254 HA2 -0.08 -0.00 0.30 -0.51 4.01 3.72 1nvmE1 GLY 254 HA3 0.01 0.15 0.30 -0.51 4.01 3.96 1nvmE1 THR 255 H 0.57 -0.07 -0.20 -0.55 8.28 8.03 1nvmE1 THR 255 HA 0.06 0.56 1.05 -0.75 4.39 5.31 1nvmE1 THR 255 HB 0.08 -0.03 0.03 -0.04 4.32 4.36 1nvmE1 THR 255 HG23 0.13 0.07 -0.29 -0.04 1.22 1.08 1nvmE1 ASP 256 H 0.05 0.40 0.20 -0.55 8.40 8.50 1nvmE1 ASP 256 HA 0.09 0.20 0.91 -0.75 4.63 5.07 1nvmE1 ASP 256 HB2 0.03 0.21 0.07 -0.04 2.71 2.98 1nvmE1 ASP 256 HB3 0.04 -0.06 0.22 -0.04 2.70 2.86 1nvmE1 LEU 257 H 0.10 0.32 0.07 -0.55 8.37 8.32 1nvmE1 LEU 257 HA -0.01 0.02 0.35 -0.75 4.35 3.96 1nvmE1 LEU 257 HB2 -0.03 0.10 0.01 -0.04 1.64 1.68 1nvmE1 LEU 257 HB3 0.05 0.03 0.11 -0.04 1.64 1.79 1nvmE1 LEU 257 HG 0.01 -0.03 -0.29 -0.04 1.64 1.28 1nvmE1 LEU 257 HD13 -0.07 -0.04 -0.02 -0.04 0.93 0.77 1nvmE1 LEU 257 HD23 -0.02 0.04 -0.03 -0.04 0.89 0.83 1nvmE1 TYR 258 H 0.17 0.18 -0.08 -0.55 8.29 8.01 1nvmE1 TYR 258 HA -0.01 0.06 0.40 -0.75 4.56 4.26 1nvmE1 TYR 258 HB2 -0.00 0.05 0.10 -0.04 3.06 3.16 1nvmE1 TYR 258 HB3 -0.00 0.03 0.05 -0.04 2.98 3.02 1nvmE1 TYR 258 HD2 -0.00 0.01 -0.12 -0.04 7.15 7.00 1nvmE1 TYR 258 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.81 1nvmE1 THR 259 H 0.13 0.14 -0.26 -0.55 8.28 7.74 1nvmE1 THR 259 HA 0.06 0.06 0.41 -0.75 4.39 4.17 1nvmE1 THR 259 HB 0.04 0.13 0.09 -0.04 4.32 4.53 1nvmE1 THR 259 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.10 1nvmE1 LEU 260 H 0.00 0.44 -0.17 -0.55 8.37 8.10 1nvmE1 LEU 260 HA -0.02 0.02 0.49 -0.75 4.35 4.08 1nvmE1 LEU 260 HB2 -0.02 0.15 0.12 -0.04 1.64 1.84 1nvmE1 LEU 260 HB3 -0.02 -0.21 -0.04 -0.04 1.64 1.33 1nvmE1 LEU 260 HG 0.01 0.23 0.03 -0.04 1.64 1.87 1nvmE1 LEU 260 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.70 1nvmE1 LEU 260 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.77 1nvmE1 MET 261 H -0.08 0.71 0.02 -0.55 8.47 8.57 1nvmE1 MET 261 HA -0.08 -0.09 0.53 -0.75 4.52 4.13 1nvmE1 MET 261 HB2 -0.23 0.11 0.14 -0.04 2.15 2.14 1nvmE1 MET 261 HB3 -0.14 0.00 0.00 -0.04 2.03 1.85 1nvmE1 MET 261 HG2 -0.06 -0.10 0.02 -0.04 2.63 2.44 1nvmE1 MET 261 HG3 -0.06 0.11 0.06 -0.04 2.56 2.63 1nvmE1 MET 261 HE3 -0.05 0.00 -0.03 -0.04 2.10 1.99 1nvmE1 ASP 262 H -0.22 0.62 -0.14 -0.55 8.40 8.11 1nvmE1 ASP 262 HA -0.15 0.05 0.52 -0.75 4.63 4.31 1nvmE1 ASP 262 HB2 -0.13 0.11 0.16 -0.04 2.71 2.82 1nvmE1 ASP 262 HB3 -0.08 -0.02 0.00 -0.04 2.70 2.56 1nvmE1 ALA 263 H -0.06 0.63 -0.05 -0.55 8.40 8.38 1nvmE1 ALA 263 HA -0.02 0.05 0.43 -0.75 4.34 4.04 1nvmE1 ALA 263 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 1nvmE1 ALA 264 H -0.04 0.59 -0.18 -0.55 8.40 8.22 1nvmE1 ALA 264 HA -0.01 -0.09 0.36 -0.75 4.34 3.84 1nvmE1 ALA 264 HB3 -0.03 0.01 0.18 -0.04 1.41 1.52 1nvmE1 ASP 265 H -0.04 0.42 -0.16 -0.55 8.40 8.07 1nvmE1 ASP 265 HA -0.02 0.09 0.77 -0.75 4.63 4.73 1nvmE1 ASP 265 HB2 -0.05 0.09 0.12 -0.04 2.71 2.83 1nvmE1 ASP 265 HB3 -0.02 0.03 0.03 -0.04 2.70 2.69 1nvmE1 ASP 266 H -0.03 0.68 0.09 -0.55 8.40 8.59 1nvmE1 ASP 266 HA -0.01 0.17 0.70 -0.75 4.63 4.74 1nvmE1 ASP 266 HB2 -0.02 0.08 0.05 -0.04 2.71 2.78 1nvmE1 ASP 266 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.70 1nvmE1 ILE 267 H -0.01 0.26 -0.10 -0.55 8.25 7.85 1nvmE1 ILE 267 HA 0.01 0.27 1.01 -0.75 4.18 4.71 1nvmE1 ILE 267 HB -0.00 0.05 0.17 -0.04 1.89 2.07 1nvmE1 ILE 267 HG12 0.00 0.06 -0.12 -0.04 1.49 1.39 1nvmE1 ILE 267 HG13 -0.00 -0.07 -0.19 -0.04 1.21 0.90 1nvmE1 ILE 267 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 1nvmE1 ILE 267 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 1nvmE1 VAL 268 H 0.01 0.40 0.13 -0.55 8.24 8.23 1nvmE1 VAL 268 HA 0.05 0.08 0.36 -0.75 4.13 3.86 1nvmE1 VAL 268 HB 0.01 0.07 0.16 -0.04 2.12 2.31 1nvmE1 VAL 268 HG13 0.04 0.01 -0.10 -0.04 0.97 0.88 1nvmE1 VAL 268 HG23 0.02 -0.02 -0.03 -0.04 0.95 0.87 1nvmE1 ARG 269 H 0.00 0.50 0.14 -0.55 8.46 8.55 1nvmE1 ARG 269 HA 0.01 -0.04 0.34 -0.75 4.34 3.89 1nvmE1 ARG 269 HB2 -0.00 0.11 0.26 -0.04 1.90 2.22 1nvmE1 ARG 269 HB3 -0.00 0.04 0.03 -0.04 1.80 1.83 1nvmE1 ARG 269 HG2 0.00 -0.04 0.10 -0.04 1.67 1.70 1nvmE1 ARG 269 HG3 -0.00 -0.05 0.08 -0.04 1.67 1.66 1nvmE1 ARG 269 HD2 -0.01 0.06 0.05 -0.04 3.22 3.27 1nvmE1 ARG 269 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.20 1nvmE1 PRO 270 HA 0.01 0.05 0.21 -0.51 4.44 4.19 1nvmE1 PRO 270 HB2 0.02 0.09 -0.14 -0.04 2.28 2.20 1nvmE1 PRO 270 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 1nvmE1 PRO 270 HG2 0.01 0.18 -0.25 -0.04 2.03 1.92 1nvmE1 PRO 270 HG3 0.00 0.01 -0.04 -0.04 2.03 1.96 1nvmE1 PRO 270 HD2 0.01 0.00 -1.06 -0.04 3.68 2.59 1nvmE1 PRO 270 HD3 0.00 0.22 -0.17 -0.04 3.65 3.66 1nvmE1 LEU 271 H 0.02 0.49 -0.54 -0.55 8.37 7.80 1nvmE1 LEU 271 HA 0.01 0.08 0.54 -0.75 4.35 4.23 1nvmE1 LEU 271 HB2 0.06 0.08 0.05 -0.04 1.64 1.78 1nvmE1 LEU 271 HB3 0.02 -0.13 0.08 -0.04 1.64 1.56 1nvmE1 LEU 271 HG 0.06 0.25 0.00 -0.04 1.64 1.91 1nvmE1 LEU 271 HD13 0.19 -0.07 -0.04 -0.04 0.93 0.97 1nvmE1 LEU 271 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 1nvmE1 GLN 272 H -0.00 0.58 -0.17 -0.55 8.47 8.33 1nvmE1 GLN 272 HA -0.04 -0.02 0.57 -0.75 4.36 4.12 1nvmE1 GLN 272 HB2 -0.00 0.17 0.10 -0.04 2.15 2.37 1nvmE1 GLN 272 HB3 -0.01 -0.03 -0.25 -0.04 2.02 1.69 1nvmE1 GLN 272 HG2 -0.01 -0.06 -0.05 -0.04 2.40 2.23 1nvmE1 GLN 272 HG3 -0.00 0.11 -0.02 -0.04 2.39 2.43 1nvmE1 GLN 272 HE21 0.01 0.08 0.04 -0.04 6.97 7.05 1nvmE1 GLN 272 HE22 0.01 -0.06 -0.08 -0.04 7.69 7.52 1nvmE1 ASP 273 H -0.04 0.10 0.16 -0.55 8.40 8.07 1nvmE1 ASP 273 HA -0.01 0.20 0.76 -0.75 4.63 4.82 1nvmE1 ASP 273 HB2 -0.02 -0.02 0.04 -0.04 2.71 2.68 1nvmE1 ASP 273 HB3 -0.02 0.05 0.02 -0.04 2.70 2.71 1nvmE1 ARG 274 H -0.03 0.11 0.09 -0.55 8.46 8.08 1nvmE1 ARG 274 HA -0.01 0.16 0.73 -0.75 4.34 4.47 1nvmE1 ARG 274 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.89 1nvmE1 ARG 274 HB3 -0.02 0.00 0.20 -0.04 1.80 1.94 1nvmE1 ARG 274 HG2 -0.01 0.02 0.05 -0.04 1.67 1.69 1nvmE1 ARG 274 HG3 -0.01 -0.08 0.02 -0.04 1.67 1.56 1nvmE1 ARG 274 HD2 -0.00 -0.07 -0.05 -0.04 3.22 3.06 1nvmE1 ARG 274 HD3 -0.00 0.33 -0.26 -0.04 3.22 3.25 1nvmE1 PRO 275 HA 0.00 0.04 0.30 -0.51 4.44 4.27 1nvmE1 PRO 275 HB2 0.00 -0.07 -0.07 -0.04 2.28 2.10 1nvmE1 PRO 275 HB3 0.00 0.05 -0.04 -0.04 2.02 1.99 1nvmE1 PRO 275 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 1nvmE1 PRO 275 HG3 -0.00 0.11 0.00 -0.04 2.03 2.11 1nvmE1 PRO 275 HD2 -0.00 0.01 0.17 -0.04 3.68 3.81 1nvmE1 PRO 275 HD3 -0.00 0.38 0.13 -0.04 3.65 4.11 1nvmE1 VAL 276 H 0.01 0.14 0.09 -0.55 8.24 7.93 1nvmE1 VAL 276 HA 0.02 0.13 0.70 -0.75 4.13 4.23 1nvmE1 VAL 276 HB 0.02 -0.01 0.14 -0.04 2.12 2.23 1nvmE1 VAL 276 HG13 0.04 0.01 -0.36 -0.04 0.97 0.62 1nvmE1 VAL 276 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 1nvmE1 ARG 277 H 0.03 0.33 0.14 -0.55 8.46 8.40 1nvmE1 ARG 277 HA 0.06 0.17 0.57 -0.75 4.34 4.38 1nvmE1 ARG 277 HB2 0.02 -0.01 -0.01 -0.04 1.90 1.86 1nvmE1 ARG 277 HB3 0.02 0.08 -0.24 -0.04 1.80 1.63 1nvmE1 ARG 277 HG2 0.01 0.13 -0.36 -0.04 1.67 1.41 1nvmE1 ARG 277 HG3 0.01 -0.13 -0.52 -0.04 1.67 0.99 1nvmE1 ARG 277 HD2 0.01 0.05 -0.14 -0.04 3.22 3.09 1nvmE1 ARG 277 HD3 0.01 0.02 -0.15 -0.04 3.22 3.06 1nvmE1 VAL 278 H 0.02 0.19 0.13 -0.55 8.24 8.03 1nvmE1 VAL 278 HA -0.01 0.00 0.66 -0.75 4.13 4.03 1nvmE1 VAL 278 HB -0.05 0.01 0.17 -0.04 2.12 2.22 1nvmE1 VAL 278 HG13 -0.05 0.02 -0.11 -0.04 0.97 0.80 1nvmE1 VAL 278 HG23 -0.13 -0.03 0.01 -0.04 0.95 0.76 1nvmE1 ASP 279 H -0.00 0.03 0.25 -0.55 8.40 8.12 1nvmE1 ASP 279 HA -0.01 0.27 0.63 -0.75 4.63 4.77 1nvmE1 ASP 279 HB2 -0.00 -0.08 0.19 -0.04 2.71 2.78 1nvmE1 ASP 279 HB3 -0.00 0.20 -0.13 -0.04 2.70 2.73 1nvmE1 ARG 280 H -0.01 0.25 0.15 -0.55 8.46 8.30 1nvmE1 ARG 280 HA -0.02 0.13 0.29 -0.75 4.34 3.99 1nvmE1 ARG 280 HB2 -0.02 0.09 0.14 -0.04 1.90 2.08 1nvmE1 ARG 280 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.87 1nvmE1 ARG 280 HG2 -0.01 -0.06 -0.26 -0.04 1.67 1.30 1nvmE1 ARG 280 HG3 -0.03 0.05 0.02 -0.04 1.67 1.68 1nvmE1 ARG 280 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1nvmE1 ARG 280 HD3 -0.02 0.07 0.01 -0.04 3.22 3.24 1nvmE1 GLU 281 H 0.00 0.12 -0.10 -0.55 8.60 8.07 1nvmE1 GLU 281 HA 0.01 0.11 0.51 -0.75 4.29 4.17 1nvmE1 GLU 281 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 1nvmE1 GLU 281 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 1nvmE1 GLU 281 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 1nvmE1 GLU 281 HG3 0.02 -0.07 -0.02 -0.04 2.34 2.22 1nvmE1 THR 282 H 0.01 0.10 -0.10 -0.55 8.28 7.73 1nvmE1 THR 282 HA 0.01 0.07 0.55 -0.75 4.39 4.27 1nvmE1 THR 282 HB 0.01 -0.15 0.08 -0.04 4.32 4.21 1nvmE1 THR 282 HG23 0.01 0.04 -0.12 -0.04 1.22 1.11 1nvmE1 LEU 283 H -0.00 0.62 -0.01 -0.55 8.37 8.43 1nvmE1 LEU 283 HA 0.00 0.31 0.51 -0.75 4.35 4.41 1nvmE1 LEU 283 HB2 -0.02 -0.04 0.06 -0.04 1.64 1.61 1nvmE1 LEU 283 HB3 -0.02 0.05 0.07 -0.04 1.64 1.70 1nvmE1 LEU 283 HG -0.00 -0.01 -0.11 -0.04 1.64 1.47 1nvmE1 LEU 283 HD13 0.01 0.00 0.09 -0.04 0.93 0.99 1nvmE1 LEU 283 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.76 1nvmE1 GLY 284 H 0.01 0.32 -0.34 -0.55 8.43 7.86 1nvmE1 GLY 284 HA2 0.05 0.02 0.40 -0.51 4.01 3.97 1nvmE1 GLY 284 HA3 0.03 0.06 0.31 -0.51 4.01 3.90 1nvmE1 LEU 285 H 0.02 0.27 -0.22 -0.55 8.37 7.90 1nvmE1 LEU 285 HA 0.02 -0.01 0.41 -0.75 4.35 4.02 1nvmE1 LEU 285 HB2 -0.03 0.10 0.14 -0.04 1.64 1.81 1nvmE1 LEU 285 HB3 -0.06 0.11 0.00 -0.04 1.64 1.66 1nvmE1 LEU 285 HG 0.02 0.15 0.11 -0.04 1.64 1.88 1nvmE1 LEU 285 HD13 -0.03 -0.05 0.10 -0.04 0.93 0.91 1nvmE1 LEU 285 HD23 0.03 0.00 -0.13 -0.04 0.89 0.74 1nvmE1 GLY 286 H 0.01 0.35 -0.20 -0.55 8.43 8.04 1nvmE1 GLY 286 HA2 -0.06 0.18 0.22 -0.51 4.01 3.84 1nvmE1 GLY 286 HA3 -0.01 -0.00 0.19 -0.51 4.01 3.68 1nvmE1 TYR 287 H 0.13 0.50 -0.12 -0.55 8.29 8.26 1nvmE1 TYR 287 HA -0.03 0.05 0.44 -0.75 4.56 4.26 1nvmE1 TYR 287 HB2 -0.02 -0.01 0.06 -0.04 3.06 3.06 1nvmE1 TYR 287 HB3 -0.01 0.01 0.11 -0.04 2.98 3.05 1nvmE1 TYR 287 HD2 -0.00 0.00 -0.12 -0.04 7.15 6.98 1nvmE1 TYR 287 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.77 1nvmE1 ALA 288 H 0.12 0.48 -0.14 -0.55 8.40 8.31 1nvmE1 ALA 288 HA 0.03 0.12 0.50 -0.75 4.34 4.24 1nvmE1 ALA 288 HB3 0.11 -0.03 0.01 -0.04 1.41 1.46 1nvmE1 GLY 289 H -0.06 0.33 -0.40 -0.55 8.43 7.75 1nvmE1 GLY 289 HA2 -0.30 -0.06 0.20 -0.51 4.01 3.35 1nvmE1 GLY 289 HA3 -0.12 0.05 0.36 -0.51 4.01 3.79 1nvmE1 VAL 290 H -0.03 0.47 0.10 -0.55 8.24 8.23 1nvmE1 VAL 290 HA 0.02 0.19 0.69 -0.75 4.13 4.27 1nvmE1 VAL 290 HB 0.02 -0.09 0.01 -0.04 2.12 2.03 1nvmE1 VAL 290 HG13 0.10 0.01 -0.18 -0.04 0.97 0.86 1nvmE1 VAL 290 HG23 0.09 0.06 -0.24 -0.04 0.95 0.82 1nvmE1 TYR 291 H -0.23 0.24 -0.02 -0.55 8.29 7.73 1nvmE1 TYR 291 HA -0.24 -0.05 0.11 -0.75 4.56 3.63 1nvmE1 TYR 291 HB2 -0.51 0.14 -0.12 -0.04 3.06 2.53 1nvmE1 TYR 291 HB3 -1.50 -0.02 -0.06 -0.04 2.98 1.36 1nvmE1 TYR 291 HD2 -0.17 -0.01 -0.10 -0.04 7.15 6.83 1nvmE1 TYR 291 HE2 -0.00 0.04 -0.02 -0.04 6.85 6.82 1nvmE1 SER 292 H -0.68 0.44 0.19 -0.55 8.46 7.87 1nvmE1 SER 292 HA -0.21 0.14 0.25 -0.75 4.49 3.92 1nvmE1 SER 292 HB2 -0.74 -0.01 0.08 -0.04 3.95 3.24 1nvmE1 SER 292 HB3 -0.34 -0.14 -0.35 -0.04 3.93 3.06 1nvmE1 SER 293 H -0.34 0.08 -0.26 -0.55 8.46 7.39 1nvmE1 SER 293 HA -0.25 0.04 0.39 -0.75 4.49 3.91 1nvmE1 SER 293 HB2 -0.39 0.08 0.08 -0.04 3.95 3.69 1nvmE1 SER 293 HB3 -0.43 -0.02 0.05 -0.04 3.93 3.49 1nvmE1 PHE 294 H 0.13 0.47 -0.44 -0.55 8.34 7.95 1nvmE1 PHE 294 HA 0.20 0.06 0.35 -0.75 4.62 4.48 1nvmE1 PHE 294 HB2 0.09 0.14 -0.05 -0.04 3.15 3.29 1nvmE1 PHE 294 HB3 0.10 -0.02 0.02 -0.04 3.06 3.11 1nvmE1 PHE 294 HD2 0.12 -0.02 -0.19 -0.04 7.28 7.15 1nvmE1 PHE 294 HE2 0.01 -0.06 -0.14 -0.04 7.38 7.14 1nvmE1 PHE 294 HZ -0.03 0.24 -0.14 -0.04 7.32 7.35 1nvmE1 LEU 295 H 0.10 0.42 -0.34 -0.55 8.37 8.01 1nvmE1 LEU 295 HA 0.10 0.03 0.15 -0.75 4.35 3.87 1nvmE1 LEU 295 HB2 0.02 0.00 0.15 -0.04 1.64 1.77 1nvmE1 LEU 295 HB3 0.02 -0.02 0.21 -0.04 1.64 1.81 1nvmE1 LEU 295 HG 0.02 0.04 -0.33 -0.04 1.64 1.32 1nvmE1 LEU 295 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 1nvmE1 LEU 295 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1nvmE1 ARG 296 H 0.02 0.22 -0.00 -0.55 8.46 8.14 1nvmE1 ARG 296 HA -0.01 0.08 0.38 -0.75 4.34 4.03 1nvmE1 ARG 296 HB2 -0.18 0.06 0.12 -0.04 1.90 1.86 1nvmE1 ARG 296 HB3 -0.10 0.05 0.11 -0.04 1.80 1.83 1nvmE1 ARG 296 HG2 -0.02 -0.18 0.09 -0.04 1.67 1.52 1nvmE1 ARG 296 HG3 -0.06 0.18 0.10 -0.04 1.67 1.85 1nvmE1 ARG 296 HD2 -0.02 -0.08 0.00 -0.04 3.22 3.09 1nvmE1 ARG 296 HD3 -0.03 0.10 0.07 -0.04 3.22 3.32 1nvmE1 HIS 297 H 0.07 0.17 -0.22 -0.55 8.41 7.89 1nvmE1 HIS 297 HA 0.06 0.10 0.45 -0.75 4.63 4.49 1nvmE1 HIS 297 HB2 0.08 0.04 0.11 -0.04 3.26 3.45 1nvmE1 HIS 297 HB3 0.03 0.02 0.05 -0.04 3.20 3.25 1nvmE1 HIS 297 HD2 0.22 0.15 0.06 -0.04 6.97 7.36 1nvmE1 HIS 297 HE1 0.15 0.00 -0.42 -0.04 7.75 7.44 1nvmE1 ALA 298 H 0.15 0.63 -0.11 -0.55 8.40 8.53 1nvmE1 ALA 298 HA 0.08 0.03 0.41 -0.75 4.34 4.12 1nvmE1 ALA 298 HB3 0.11 0.01 0.04 -0.04 1.41 1.53 1nvmE1 GLU 299 H 0.06 0.42 -0.17 -0.55 8.60 8.36 1nvmE1 GLU 299 HA 0.04 -0.05 0.41 -0.75 4.29 3.93 1nvmE1 GLU 299 HB2 0.01 0.10 0.19 -0.04 2.09 2.36 1nvmE1 GLU 299 HB3 0.02 0.01 0.07 -0.04 1.99 2.04 1nvmE1 GLU 299 HG2 0.03 -0.11 0.04 -0.04 2.34 2.26 1nvmE1 GLU 299 HG3 0.04 0.14 0.06 -0.04 2.34 2.54 1nvmE1 ILE 300 H 0.04 0.46 -0.16 -0.55 8.25 8.04 1nvmE1 ILE 300 HA 0.02 0.05 0.44 -0.75 4.18 3.94 1nvmE1 ILE 300 HB 0.07 0.08 0.17 -0.04 1.89 2.18 1nvmE1 ILE 300 HG12 0.01 -0.02 0.04 -0.04 1.49 1.48 1nvmE1 ILE 300 HG13 0.00 0.11 0.12 -0.04 1.21 1.40 1nvmE1 ILE 300 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.85 1nvmE1 ILE 300 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.78 1nvmE1 ALA 301 H 0.09 0.48 -0.13 -0.55 8.40 8.30 1nvmE1 ALA 301 HA 0.15 0.06 0.48 -0.75 4.34 4.28 1nvmE1 ALA 301 HB3 0.18 0.01 0.01 -0.04 1.41 1.57 1nvmE1 ALA 302 H 0.07 0.52 -0.21 -0.55 8.40 8.24 1nvmE1 ALA 302 HA 0.08 -0.03 0.28 -0.75 4.34 3.92 1nvmE1 ALA 302 HB3 0.04 0.07 0.02 -0.04 1.41 1.50 1nvmE1 ALA 303 H 0.03 0.43 -0.10 -0.55 8.40 8.22 1nvmE1 ALA 303 HA 0.01 0.06 0.51 -0.75 4.34 4.17 1nvmE1 ALA 303 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1nvmE1 LYS 304 H -0.02 0.36 -0.21 -0.55 8.42 8.00 1nvmE1 LYS 304 HA -0.13 0.06 0.51 -0.75 4.32 4.01 1nvmE1 LYS 304 HB2 -0.12 0.10 0.15 -0.04 1.87 1.96 1nvmE1 LYS 304 HB3 -0.30 -0.03 0.16 -0.04 1.79 1.58 1nvmE1 LYS 304 HG2 -0.48 0.02 -0.03 -0.04 1.46 0.93 1nvmE1 LYS 304 HG3 -0.20 -0.03 0.04 -0.04 1.46 1.22 1nvmE1 LYS 304 HD2 -0.16 -0.04 -0.03 -0.04 1.69 1.42 1nvmE1 LYS 304 HD3 -0.78 -0.01 -0.05 -0.04 1.68 0.80 1nvmE1 LYS 304 HE2 -0.14 -0.03 -0.03 -0.04 2.99 2.74 1nvmE1 LYS 304 HE3 -0.35 0.03 -0.03 -0.04 2.99 2.59 1nvmE1 TYR 305 H 0.07 0.65 -0.03 -0.55 8.29 8.43 1nvmE1 TYR 305 HA 0.00 0.15 0.68 -0.75 4.56 4.65 1nvmE1 TYR 305 HB2 0.00 0.01 0.02 -0.04 3.06 3.05 1nvmE1 TYR 305 HB3 -0.00 0.01 0.07 -0.04 2.98 3.02 1nvmE1 TYR 305 HD2 -0.00 0.08 0.02 -0.04 7.15 7.21 1nvmE1 TYR 305 HE2 -0.01 -0.04 -0.02 -0.04 6.85 6.74 1nvmE1 ASN 306 H 0.03 0.11 -0.68 -0.55 8.53 7.45 1nvmE1 ASN 306 HA 0.03 0.03 0.35 -0.75 4.76 4.41 1nvmE1 ASN 306 HB2 0.04 0.09 0.23 -0.04 2.88 3.19 1nvmE1 ASN 306 HB3 0.02 0.00 0.14 -0.04 2.79 2.91 1nvmE1 ASN 306 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 1nvmE1 ASN 306 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 1nvmE1 LEU 307 H 0.06 0.69 0.19 -0.55 8.37 8.76 1nvmE1 LEU 307 HA 0.03 0.25 0.95 -0.75 4.35 4.82 1nvmE1 LEU 307 HB2 0.06 -0.10 -0.17 -0.04 1.64 1.38 1nvmE1 LEU 307 HB3 0.03 -0.14 0.04 -0.04 1.64 1.53 1nvmE1 LEU 307 HG 0.08 0.19 -0.55 -0.04 1.64 1.33 1nvmE1 LEU 307 HD13 0.03 0.01 -0.07 -0.04 0.93 0.85 1nvmE1 LEU 307 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 1nvmE1 LYS 308 H 0.02 0.18 0.12 -0.55 8.42 8.19 1nvmE1 LYS 308 HA 0.02 0.20 0.69 -0.75 4.32 4.47 1nvmE1 LYS 308 HB2 0.01 -0.01 0.15 -0.04 1.87 1.98 1nvmE1 LYS 308 HB3 0.01 -0.14 0.00 -0.04 1.79 1.62 1nvmE1 LYS 308 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1nvmE1 LYS 308 HG3 0.01 0.08 -0.06 -0.04 1.46 1.45 1nvmE1 LYS 308 HD2 0.00 0.05 0.02 -0.04 1.69 1.72 1nvmE1 LYS 308 HD3 0.00 -0.07 0.00 -0.04 1.68 1.58 1nvmE1 LYS 308 HE2 0.00 0.05 -0.01 -0.04 2.99 3.00 1nvmE1 LYS 308 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1nvmE1 THR 309 H 0.03 0.25 0.16 -0.55 8.28 8.17 1nvmE1 THR 309 HA 0.04 0.14 0.27 -0.75 4.39 4.09 1nvmE1 THR 309 HB 0.03 -0.08 0.10 -0.04 4.32 4.33 1nvmE1 THR 309 HG23 0.05 -0.00 -0.18 -0.04 1.22 1.04 1nvmE1 LEU 310 H 0.02 0.11 -0.16 -0.55 8.37 7.79 1nvmE1 LEU 310 HA 0.03 0.05 0.38 -0.75 4.35 4.06 1nvmE1 LEU 310 HB2 0.00 -0.04 0.03 -0.04 1.64 1.60 1nvmE1 LEU 310 HB3 0.00 0.02 0.01 -0.04 1.64 1.63 1nvmE1 LEU 310 HG -0.00 0.04 -0.18 -0.04 1.64 1.46 1nvmE1 LEU 310 HD13 0.00 0.02 0.06 -0.04 0.93 0.98 1nvmE1 LEU 310 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 1nvmE1 ASP 311 H 0.02 0.16 -0.29 -0.55 8.40 7.75 1nvmE1 ASP 311 HA 0.02 0.07 0.43 -0.75 4.63 4.39 1nvmE1 ASP 311 HB2 0.02 0.12 0.15 -0.04 2.71 2.96 1nvmE1 ASP 311 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 1nvmE1 ILE 312 H 0.04 0.39 -0.16 -0.55 8.25 7.96 1nvmE1 ILE 312 HA 0.03 0.07 0.33 -0.75 4.18 3.86 1nvmE1 ILE 312 HB 0.05 0.11 0.15 -0.04 1.89 2.16 1nvmE1 ILE 312 HG12 0.02 0.01 -0.09 -0.04 1.49 1.39 1nvmE1 ILE 312 HG13 0.03 0.02 -0.09 -0.04 1.21 1.13 1nvmE1 ILE 312 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 1nvmE1 ILE 312 HD13 0.06 -0.00 -0.17 -0.04 0.88 0.72 1nvmE1 LEU 313 H 0.06 0.53 -0.09 -0.55 8.37 8.32 1nvmE1 LEU 313 HA 0.12 -0.02 0.37 -0.75 4.35 4.06 1nvmE1 LEU 313 HB2 0.07 0.10 0.08 -0.04 1.64 1.84 1nvmE1 LEU 313 HB3 0.09 -0.02 -0.12 -0.04 1.64 1.55 1nvmE1 LEU 313 HG 0.08 0.13 -0.04 -0.04 1.64 1.77 1nvmE1 LEU 313 HD13 0.06 -0.05 -0.08 -0.04 0.93 0.82 1nvmE1 LEU 313 HD23 0.15 -0.02 -0.15 -0.04 0.89 0.84 1nvmE1 VAL 314 H 0.06 0.54 -0.15 -0.55 8.24 8.14 1nvmE1 VAL 314 HA 0.10 0.03 0.38 -0.75 4.13 3.89 1nvmE1 VAL 314 HB 0.04 0.07 0.14 -0.04 2.12 2.33 1nvmE1 VAL 314 HG13 0.05 0.00 -0.10 -0.04 0.97 0.88 1nvmE1 VAL 314 HG23 0.06 0.03 0.03 -0.04 0.95 1.02 1nvmE1 GLU 315 H 0.06 0.48 -0.18 -0.55 8.60 8.41 1nvmE1 GLU 315 HA 0.10 0.05 0.46 -0.75 4.29 4.14 1nvmE1 GLU 315 HB2 0.03 0.03 0.10 -0.04 2.09 2.22 1nvmE1 GLU 315 HB3 0.05 0.08 0.14 -0.04 1.99 2.21 1nvmE1 GLU 315 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 1nvmE1 GLU 315 HG3 0.06 -0.03 -0.18 -0.04 2.34 2.15 1nvmE1 LEU 316 H 0.09 0.59 -0.10 -0.55 8.37 8.41 1nvmE1 LEU 316 HA 0.09 0.00 0.39 -0.75 4.35 4.08 1nvmE1 LEU 316 HB2 0.18 0.12 0.12 -0.04 1.64 2.02 1nvmE1 LEU 316 HB3 0.26 -0.11 -0.04 -0.04 1.64 1.71 1nvmE1 LEU 316 HG 0.07 0.15 0.04 -0.04 1.64 1.86 1nvmE1 LEU 316 HD13 0.16 -0.05 -0.14 -0.04 0.93 0.85 1nvmE1 LEU 316 HD23 0.00 -0.02 -0.16 -0.04 0.89 0.68 1nvmE1 GLY 317 H 0.12 0.50 -0.29 -0.55 8.43 8.22 1nvmE1 GLY 317 HA2 0.10 -0.01 0.34 -0.51 4.01 3.93 1nvmE1 GLY 317 HA3 0.11 0.11 0.26 -0.51 4.01 3.97 1nvmE1 HIS 318 H 0.18 0.44 -0.12 -0.55 8.41 8.37 1nvmE1 HIS 318 HA 0.04 0.03 0.46 -0.75 4.63 4.40 1nvmE1 HIS 318 HB2 0.04 0.01 0.14 -0.04 3.26 3.41 1nvmE1 HIS 318 HB3 0.03 0.07 0.19 -0.04 3.20 3.45 1nvmE1 HIS 318 HD2 0.03 -0.01 0.06 -0.04 6.97 7.00 1nvmE1 HIS 318 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 1nvmE1 ARG 319 H 0.08 0.47 -0.22 -0.55 8.46 8.24 1nvmE1 ARG 319 HA -0.11 0.07 0.50 -0.75 4.34 4.05 1nvmE1 ARG 319 HB2 0.04 0.03 0.09 -0.04 1.90 2.02 1nvmE1 ARG 319 HB3 0.00 -0.08 0.08 -0.04 1.80 1.76 1nvmE1 ARG 319 HG2 0.02 -0.00 -0.02 -0.04 1.67 1.63 1nvmE1 ARG 319 HG3 0.09 0.10 -0.00 -0.04 1.67 1.82 1nvmE1 ARG 319 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.11 1nvmE1 ARG 319 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1nvmE1 ARG 320 H 0.02 0.40 -0.51 -0.55 8.46 7.82 1nvmE1 ARG 320 HA 0.03 0.08 0.32 -0.75 4.34 4.02 1nvmE1 ARG 320 HB2 -0.03 0.09 -0.01 -0.04 1.90 1.92 1nvmE1 ARG 320 HB3 -0.01 -0.12 0.16 -0.04 1.80 1.79 1nvmE1 ARG 320 HG2 -0.01 0.05 0.04 -0.04 1.67 1.71 1nvmE1 ARG 320 HG3 -0.07 0.19 -0.23 -0.04 1.67 1.52 1nvmE1 ARG 320 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.07 1nvmE1 ARG 320 HD3 -0.02 -0.07 0.02 -0.04 3.22 3.11 1nvmE1 MET 321 H 0.08 0.31 -0.04 -0.55 8.47 8.27 1nvmE1 MET 321 HA 0.03 0.07 0.42 -0.75 4.52 4.29 1nvmE1 MET 321 HB2 0.30 -0.07 0.01 -0.04 2.15 2.35 1nvmE1 MET 321 HB3 0.20 -0.07 0.06 -0.04 2.03 2.18 1nvmE1 MET 321 HG2 0.07 0.10 -0.09 -0.04 2.63 2.67 1nvmE1 MET 321 HG3 0.10 -0.07 -0.00 -0.04 2.56 2.54 1nvmE1 MET 321 HE3 0.00 0.02 -0.15 -0.04 2.10 1.93 1nvmE1 VAL 322 H -0.01 0.12 0.15 -0.55 8.24 7.96 1nvmE1 VAL 322 HA -0.05 0.21 0.95 -0.75 4.13 4.49 1nvmE1 VAL 322 HB -0.42 -0.23 0.17 -0.04 2.12 1.61 1nvmE1 VAL 322 HG13 -0.49 0.06 -0.07 -0.04 0.97 0.43 1nvmE1 VAL 322 HG23 -0.22 0.07 -0.04 -0.04 0.95 0.71 1nvmE1 GLY 323 H -0.20 0.08 0.11 -0.55 8.43 7.88 1nvmE1 GLY 323 HA2 -1.41 -0.05 0.34 -0.51 4.01 2.38 1nvmE1 GLY 323 HA3 -0.95 0.03 0.28 -0.51 4.01 2.86 1nvmE1 GLY 324 H -0.33 0.05 0.11 -0.55 8.43 7.72 1nvmE1 GLY 324 HA2 -0.11 0.01 0.34 -0.51 4.01 3.74 1nvmE1 GLY 324 HA3 -0.03 0.22 0.56 -0.51 4.01 4.25 1nvmE1 GLN 325 H 0.22 0.32 -0.24 -0.55 8.47 8.22 1nvmE1 GLN 325 HA 0.01 0.21 0.75 -0.75 4.36 4.58 1nvmE1 GLN 325 HB2 0.16 0.10 0.12 -0.04 2.15 2.49 1nvmE1 GLN 325 HB3 -0.02 -0.05 0.18 -0.04 2.02 2.09 1nvmE1 GLN 325 HG2 0.00 0.05 -0.16 -0.04 2.40 2.25 1nvmE1 GLN 325 HG3 0.01 0.13 -0.18 -0.04 2.39 2.31 1nvmE1 GLN 325 HE21 -0.02 0.09 0.01 -0.04 6.97 7.00 1nvmE1 GLN 325 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.61 1nvmE1 GLU 326 H 0.07 0.24 -0.48 -0.55 8.60 7.88 1nvmE1 GLU 326 HA -0.62 0.02 0.24 -0.75 4.29 3.18 1nvmE1 GLU 326 HB2 -0.07 0.02 0.01 -0.04 2.09 2.01 1nvmE1 GLU 326 HB3 -0.32 0.13 -0.01 -0.04 1.99 1.76 1nvmE1 GLU 326 HG2 -0.59 0.19 0.05 -0.04 2.34 1.95 1nvmE1 GLU 326 HG3 -0.21 -0.07 0.00 -0.04 2.34 2.02 1nvmE1 ASP 327 H -0.14 0.15 -0.27 -0.55 8.40 7.60 1nvmE1 ASP 327 HA -0.13 0.11 0.47 -0.75 4.63 4.32 1nvmE1 ASP 327 HB2 -0.09 0.04 0.06 -0.04 2.71 2.68 1nvmE1 ASP 327 HB3 -0.12 0.01 0.09 -0.04 2.70 2.64 1nvmE1 MET 328 H -0.15 0.41 -0.29 -0.55 8.47 7.90 1nvmE1 MET 328 HA -0.08 0.05 0.45 -0.75 4.52 4.18 1nvmE1 MET 328 HB2 -0.11 0.16 0.09 -0.04 2.15 2.25 1nvmE1 MET 328 HB3 -0.05 0.01 0.08 -0.04 2.03 2.03 1nvmE1 MET 328 HG2 -0.06 -0.08 0.02 -0.04 2.63 2.46 1nvmE1 MET 328 HG3 -0.03 0.05 0.03 -0.04 2.56 2.56 1nvmE1 MET 328 HE3 -0.05 -0.01 -0.15 -0.04 2.10 1.84 1nvmE1 ILE 329 H -0.22 0.46 -0.39 -0.55 8.25 7.55 1nvmE1 ILE 329 HA -0.10 0.06 0.46 -0.75 4.18 3.85 1nvmE1 ILE 329 HB -0.12 0.18 0.10 -0.04 1.89 2.02 1nvmE1 ILE 329 HG12 -0.29 -0.02 -0.04 -0.04 1.49 1.10 1nvmE1 ILE 329 HG13 -0.55 -0.01 0.04 -0.04 1.21 0.65 1nvmE1 ILE 329 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 1nvmE1 ILE 329 HD13 -0.21 -0.02 -0.02 -0.04 0.88 0.60 1nvmE1 VAL 330 H -0.09 0.32 -0.10 -0.55 8.24 7.83 1nvmE1 VAL 330 HA -0.09 0.06 0.44 -0.75 4.13 3.78 1nvmE1 VAL 330 HB -0.06 0.13 0.15 -0.04 2.12 2.31 1nvmE1 VAL 330 HG13 -0.05 0.01 -0.06 -0.04 0.97 0.82 1nvmE1 VAL 330 HG23 0.06 0.00 0.02 -0.04 0.95 0.99 1nvmE1 ASP 331 H -0.09 0.22 -0.27 -0.55 8.40 7.71 1nvmE1 ASP 331 HA -0.09 0.05 0.31 -0.75 4.63 4.14 1nvmE1 ASP 331 HB2 -0.07 0.02 0.08 -0.04 2.71 2.71 1nvmE1 ASP 331 HB3 -0.06 0.08 0.16 -0.04 2.70 2.83 1nvmE1 VAL 332 H -0.07 0.51 -0.22 -0.55 8.24 7.91 1nvmE1 VAL 332 HA -0.04 0.03 0.30 -0.75 4.13 3.67 1nvmE1 VAL 332 HB -0.03 0.10 0.18 -0.04 2.12 2.33 1nvmE1 VAL 332 HG13 0.00 0.00 -0.13 -0.04 0.97 0.80 1nvmE1 VAL 332 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 1nvmE1 ALA 333 H -0.10 0.52 -0.18 -0.55 8.40 8.09 1nvmE1 ALA 333 HA -0.07 -0.02 0.39 -0.75 4.34 3.89 1nvmE1 ALA 333 HB3 -0.18 0.02 0.07 -0.04 1.41 1.28 1nvmE1 LEU 334 H -0.28 0.63 -0.13 -0.55 8.37 8.04 1nvmE1 LEU 334 HA -0.25 0.03 0.41 -0.75 4.35 3.79 1nvmE1 LEU 334 HB2 -0.15 0.10 0.13 -0.04 1.64 1.67 1nvmE1 LEU 334 HB3 -0.13 -0.04 0.04 -0.04 1.64 1.47 1nvmE1 LEU 334 HG -0.53 0.05 0.06 -0.04 1.64 1.17 1nvmE1 LEU 334 HD13 -0.11 -0.03 -0.06 -0.04 0.93 0.70 1nvmE1 LEU 334 HD23 -0.17 -0.01 0.00 -0.04 0.89 0.68 1nvmE1 ASP 335 H -0.09 0.48 -0.18 -0.55 8.40 8.07 1nvmE1 ASP 335 HA -0.04 0.02 0.40 -0.75 4.63 4.26 1nvmE1 ASP 335 HB2 -0.03 0.07 0.14 -0.04 2.71 2.84 1nvmE1 ASP 335 HB3 -0.02 -0.04 0.02 -0.04 2.70 2.62 1nvmE1 LEU 336 H -0.05 0.57 -0.12 -0.55 8.37 8.22 1nvmE1 LEU 336 HA -0.01 -0.01 0.39 -0.75 4.35 3.96 1nvmE1 LEU 336 HB2 -0.03 0.10 0.15 -0.04 1.64 1.81 1nvmE1 LEU 336 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.52 1nvmE1 LEU 336 HG -0.01 0.14 0.01 -0.04 1.64 1.74 1nvmE1 LEU 336 HD13 0.01 -0.03 -0.18 -0.04 0.93 0.68 1nvmE1 LEU 336 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 1nvmE1 LEU 337 H -0.05 0.60 -0.09 -0.55 8.37 8.28 1nvmE1 LEU 337 HA 0.00 0.03 0.40 -0.75 4.35 4.03 1nvmE1 LEU 337 HB2 -0.05 0.07 0.20 -0.04 1.64 1.82 1nvmE1 LEU 337 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.55 1nvmE1 LEU 337 HG 0.03 -0.01 0.02 -0.04 1.64 1.64 1nvmE1 LEU 337 HD13 0.13 -0.03 0.02 -0.04 0.93 1.00 1nvmE1 LEU 337 HD23 0.05 0.06 0.05 -0.04 0.89 1.01 1nvmE1 ALA 338 H -0.03 0.49 -0.13 -0.55 8.40 8.18 1nvmE1 ALA 338 HA -0.01 -0.01 0.35 -0.75 4.34 3.91 1nvmE1 ALA 338 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.43 1nvmE1 ALA 339 H -0.01 0.53 -0.26 -0.55 8.40 8.11 1nvmE1 ALA 339 HA -0.01 0.02 0.37 -0.75 4.34 3.98 1nvmE1 ALA 339 HB3 -0.01 -0.03 0.08 -0.04 1.41 1.41