============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 1 0.900 24.463 43.451 33.910 -99.200 -91.000 TYR 4 0.840 18.192 36.732 31.572 -99.200 -91.000 TYR 9 0.840 7.606 33.557 34.138 -99.200 -91.000 PHE 21 1.000 20.975 33.363 30.014 -99.200 -91.000 HIS 26 0.900 24.717 37.594 31.577 -99.200 -91.000 PHE 49 1.000 15.777 26.746 25.336 -99.200 -91.000 TYR 65 0.840 11.171 45.582 24.975 -99.200 -91.000 HIS 80 0.900 5.111 27.727 14.646 -99.200 -91.000 TYR 97 0.840 13.819 21.954 15.985 -99.200 -91.000 PHE 99 1.000 20.311 26.624 21.951 -99.200 -91.000 PHE 109 1.000 33.708 14.159 14.508 -99.200 -91.000 TRP 120 1.040 28.088 -0.781 7.647 -99.200 -91.000 TRP6 120 1.020 28.958 -1.258 9.809 -99.200 -91.000 HIS 128 0.900 14.068 13.559 24.429 -99.200 -91.000 HIS 129 0.900 10.774 15.569 29.799 -99.200 -91.000 PHE 131 1.000 5.737 14.889 33.524 -99.200 -91.000 HIS 154 0.900 12.292 2.357 16.190 -99.200 -91.000 HIS 165 0.900 18.152 12.613 21.109 -99.200 -91.000 PHE 169 1.000 25.578 4.813 11.443 -99.200 -91.000 HIS 180 0.900 24.299 14.239 23.756 -99.200 -91.000 PHE 188 1.000 19.214 19.883 26.758 -99.200 -91.000 PHE 198 1.000 27.979 33.618 17.616 -99.200 -91.000 TYR 207 0.840 25.160 35.355 13.296 -99.200 -91.000 PHE 209 1.000 25.144 25.642 20.804 -99.200 -91.000 PHE 214 1.000 33.814 30.676 17.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vm6A1 HIS 0 HA 0.18 -0.02 0.17 -0.75 4.63 4.20 1vm6A1 HIS 0 HB2 0.02 0.03 0.06 -0.04 3.26 3.33 1vm6A1 HIS 0 HB3 0.05 -0.07 0.06 -0.04 3.20 3.20 1vm6A1 HIS 0 HD2 0.05 -0.04 -0.12 -0.04 6.97 6.81 1vm6A1 HIS 0 HE1 0.08 -0.07 -0.07 -0.04 7.75 7.64 1vm6A1 MET 1 H 0.17 0.15 0.15 -0.55 8.47 8.39 1vm6A1 MET 1 HA -0.13 0.21 0.82 -0.75 4.52 4.66 1vm6A1 MET 1 HB2 -0.43 -0.04 -0.01 -0.04 2.15 1.63 1vm6A1 MET 1 HB3 -0.10 -0.05 -0.27 -0.04 2.03 1.57 1vm6A1 MET 1 HG2 -0.08 0.02 -0.01 -0.04 2.63 2.52 1vm6A1 MET 1 HG3 -0.12 0.09 -0.19 -0.04 2.56 2.30 1vm6A1 MET 1 HE3 -0.55 -0.01 -0.20 -0.04 2.10 1.31 1vm6A1 LYS 2 H -0.07 0.21 0.26 -0.55 8.42 8.27 1vm6A1 LYS 2 HA 0.04 0.27 0.99 -0.75 4.32 4.87 1vm6A1 LYS 2 HB2 -0.03 -0.01 0.26 -0.04 1.87 2.04 1vm6A1 LYS 2 HB3 -0.05 -0.00 -0.01 -0.04 1.79 1.68 1vm6A1 LYS 2 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.42 1vm6A1 LYS 2 HG3 -0.03 -0.02 -0.04 -0.04 1.46 1.32 1vm6A1 LYS 2 HD2 -0.01 0.06 0.05 -0.04 1.69 1.76 1vm6A1 LYS 2 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 1vm6A1 LYS 2 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.92 1vm6A1 LYS 2 HE3 0.07 0.02 -0.02 -0.04 2.99 3.01 1vm6A1 TYR 3 H -0.02 0.68 0.37 -0.55 8.29 8.77 1vm6A1 TYR 3 HA -0.07 0.21 1.02 -0.75 4.56 4.97 1vm6A1 TYR 3 HB2 -0.09 0.07 0.05 -0.04 3.06 3.06 1vm6A1 TYR 3 HB3 -0.01 0.00 -0.33 -0.04 2.98 2.61 1vm6A1 TYR 3 HD2 -0.16 0.10 -0.27 -0.04 7.15 6.78 1vm6A1 TYR 3 HE2 -0.13 0.01 -0.52 -0.04 6.85 6.17 1vm6A1 GLY 4 H -0.01 0.57 0.46 -0.55 8.43 8.91 1vm6A1 GLY 4 HA2 -0.27 0.17 1.03 -0.51 4.01 4.43 1vm6A1 GLY 4 HA3 -0.12 0.01 0.37 -0.51 4.01 3.77 1vm6A1 ILE 5 H -0.12 0.60 0.33 -0.55 8.25 8.51 1vm6A1 ILE 5 HA 0.01 0.34 0.90 -0.75 4.18 4.67 1vm6A1 ILE 5 HB 0.04 -0.09 0.19 -0.04 1.89 1.98 1vm6A1 ILE 5 HG12 -0.02 0.05 -0.06 -0.04 1.49 1.42 1vm6A1 ILE 5 HG13 -0.13 -0.04 -0.44 -0.04 1.21 0.56 1vm6A1 ILE 5 HG23 0.04 -0.02 -0.25 -0.04 0.93 0.66 1vm6A1 ILE 5 HD13 0.06 0.02 -0.05 -0.04 0.88 0.87 1vm6A1 VAL 6 H 0.05 0.60 0.21 -0.55 8.24 8.55 1vm6A1 VAL 6 HA 0.08 0.12 0.94 -0.75 4.13 4.51 1vm6A1 VAL 6 HB 0.04 -0.11 0.11 -0.04 2.12 2.13 1vm6A1 VAL 6 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 1vm6A1 VAL 6 HG23 0.04 0.03 -0.11 -0.04 0.95 0.86 1vm6A1 GLY 7 H 0.07 0.68 0.32 -0.55 8.43 8.95 1vm6A1 GLY 7 HA2 -0.03 -0.08 0.44 -0.51 4.01 3.83 1vm6A1 GLY 7 HA3 0.03 0.30 0.82 -0.51 4.01 4.65 1vm6A1 TYR 8 H 0.18 0.41 0.14 -0.55 8.29 8.47 1vm6A1 TYR 8 HA -0.03 0.08 0.10 -0.75 4.56 3.96 1vm6A1 TYR 8 HB2 -0.04 0.09 0.06 -0.04 3.06 3.12 1vm6A1 TYR 8 HB3 -0.05 0.11 0.18 -0.04 2.98 3.18 1vm6A1 TYR 8 HD2 -0.03 0.08 -0.23 -0.04 7.15 6.93 1vm6A1 TYR 8 HE2 -0.02 0.02 -0.21 -0.04 6.85 6.60 1vm6A1 SER 9 H -0.73 -0.05 -0.26 -0.55 8.46 6.88 1vm6A1 SER 9 HA -0.28 0.21 0.53 -0.75 4.49 4.19 1vm6A1 SER 9 HB2 -0.29 0.05 0.03 -0.04 3.95 3.71 1vm6A1 SER 9 HB3 -0.79 0.05 0.02 -0.04 3.93 3.17 1vm6A1 GLY 10 H -0.14 0.24 -0.22 -0.55 8.43 7.76 1vm6A1 GLY 10 HA2 -0.09 0.14 0.48 -0.51 4.01 4.03 1vm6A1 GLY 10 HA3 -0.06 -0.00 0.40 -0.51 4.01 3.84 1vm6A1 ARG 11 H -0.04 0.15 0.18 -0.55 8.46 8.20 1vm6A1 ARG 11 HA -0.03 0.15 0.43 -0.75 4.34 4.13 1vm6A1 ARG 11 HB2 -0.01 -0.07 0.20 -0.04 1.90 1.99 1vm6A1 ARG 11 HB3 -0.02 0.02 0.05 -0.04 1.80 1.81 1vm6A1 ARG 11 HG2 -0.05 0.06 0.08 -0.04 1.67 1.72 1vm6A1 ARG 11 HG3 -0.06 -0.01 0.13 -0.04 1.67 1.69 1vm6A1 ARG 11 HD2 -0.14 -0.00 0.04 -0.04 3.22 3.08 1vm6A1 ARG 11 HD3 -0.08 0.05 0.03 -0.04 3.22 3.18 1vm6A1 MET 12 H 0.00 0.10 -0.00 -0.55 8.47 8.02 1vm6A1 MET 12 HA -0.07 0.06 0.45 -0.75 4.52 4.20 1vm6A1 MET 12 HB2 0.03 0.05 0.14 -0.04 2.15 2.32 1vm6A1 MET 12 HB3 -0.38 0.05 -0.02 -0.04 2.03 1.63 1vm6A1 MET 12 HG2 0.07 -0.02 0.05 -0.04 2.63 2.68 1vm6A1 MET 12 HG3 0.15 0.03 0.01 -0.04 2.56 2.71 1vm6A1 MET 12 HE3 -0.46 -0.00 -0.07 -0.04 2.10 1.52 1vm6A1 GLY 13 H -0.03 0.06 -0.29 -0.55 8.43 7.62 1vm6A1 GLY 13 HA2 -0.04 -0.03 0.26 -0.51 4.01 3.69 1vm6A1 GLY 13 HA3 -0.01 0.25 0.23 -0.51 4.01 3.96 1vm6A1 GLN 14 H -0.03 0.49 -0.26 -0.55 8.47 8.14 1vm6A1 GLN 14 HA 0.03 0.09 0.58 -0.75 4.36 4.30 1vm6A1 GLN 14 HB2 -0.02 0.05 0.10 -0.04 2.15 2.24 1vm6A1 GLN 14 HB3 0.00 -0.06 0.02 -0.04 2.02 1.95 1vm6A1 GLN 14 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 1vm6A1 GLN 14 HG3 -0.03 0.15 -0.05 -0.04 2.39 2.42 1vm6A1 GLN 14 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.89 1vm6A1 GLN 14 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 1vm6A1 GLU 15 H -0.03 0.35 -0.18 -0.55 8.60 8.20 1vm6A1 GLU 15 HA 0.00 0.05 0.55 -0.75 4.29 4.14 1vm6A1 GLU 15 HB2 -0.05 0.16 0.18 -0.04 2.09 2.34 1vm6A1 GLU 15 HB3 -0.03 -0.08 -0.10 -0.04 1.99 1.75 1vm6A1 GLU 15 HG2 -0.00 0.13 0.03 -0.04 2.34 2.45 1vm6A1 GLU 15 HG3 0.01 -0.15 -0.19 -0.04 2.34 1.97 1vm6A1 ILE 16 H -0.07 0.54 -0.15 -0.55 8.25 8.03 1vm6A1 ILE 16 HA 0.06 0.00 0.48 -0.75 4.18 3.97 1vm6A1 ILE 16 HB -0.12 0.13 0.12 -0.04 1.89 1.98 1vm6A1 ILE 16 HG12 -0.22 -0.00 0.01 -0.04 1.49 1.23 1vm6A1 ILE 16 HG13 -0.25 -0.01 0.01 -0.04 1.21 0.92 1vm6A1 ILE 16 HG23 -0.47 0.00 -0.14 -0.04 0.93 0.28 1vm6A1 ILE 16 HD13 -0.55 -0.03 -0.21 -0.04 0.88 0.05 1vm6A1 GLN 17 H 0.03 0.47 -0.13 -0.55 8.47 8.29 1vm6A1 GLN 17 HA 0.20 0.03 0.36 -0.75 4.36 4.19 1vm6A1 GLN 17 HB2 0.06 0.11 0.14 -0.04 2.15 2.42 1vm6A1 GLN 17 HB3 0.09 -0.01 0.00 -0.04 2.02 2.06 1vm6A1 GLN 17 HG2 0.07 -0.06 0.03 -0.04 2.40 2.40 1vm6A1 GLN 17 HG3 0.06 0.26 0.15 -0.04 2.39 2.82 1vm6A1 GLN 17 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.94 1vm6A1 GLN 17 HE22 0.04 0.00 -0.00 -0.04 7.69 7.69 1vm6A1 LYS 18 H 0.06 0.33 -0.34 -0.55 8.42 7.92 1vm6A1 LYS 18 HA 0.06 0.06 0.41 -0.75 4.32 4.09 1vm6A1 LYS 18 HB2 0.03 0.07 0.20 -0.04 1.87 2.14 1vm6A1 LYS 18 HB3 0.03 -0.03 -0.02 -0.04 1.79 1.73 1vm6A1 LYS 18 HG2 0.03 -0.01 0.04 -0.04 1.46 1.47 1vm6A1 LYS 18 HG3 0.03 0.05 0.06 -0.04 1.46 1.56 1vm6A1 LYS 18 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 1vm6A1 LYS 18 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 1vm6A1 LYS 18 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1vm6A1 LYS 18 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1vm6A1 VAL 19 H 0.09 0.45 -0.11 -0.55 8.24 8.13 1vm6A1 VAL 19 HA 0.02 0.03 0.33 -0.75 4.13 3.76 1vm6A1 VAL 19 HB 0.16 0.07 0.09 -0.04 2.12 2.39 1vm6A1 VAL 19 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.65 1vm6A1 VAL 19 HG23 0.02 -0.00 0.01 -0.04 0.95 0.94 1vm6A1 PHE 20 H 0.35 0.60 -0.12 -0.55 8.34 8.62 1vm6A1 PHE 20 HA 0.02 0.06 0.41 -0.75 4.62 4.36 1vm6A1 PHE 20 HB2 -0.14 0.12 0.05 -0.04 3.15 3.13 1vm6A1 PHE 20 HB3 -0.50 -0.01 -0.16 -0.04 3.06 2.35 1vm6A1 PHE 20 HD2 -0.63 0.05 -0.05 -0.04 7.28 6.60 1vm6A1 PHE 20 HE2 -0.27 0.01 -0.12 -0.04 7.38 6.96 1vm6A1 PHE 20 HZ -0.16 0.05 -0.28 -0.04 7.32 6.89 1vm6A1 SER 21 H 0.19 0.53 -0.11 -0.55 8.46 8.53 1vm6A1 SER 21 HA 0.14 0.21 0.57 -0.75 4.49 4.65 1vm6A1 SER 21 HB2 0.08 -0.06 0.10 -0.04 3.95 4.04 1vm6A1 SER 21 HB3 0.15 -0.03 0.16 -0.04 3.93 4.17 1vm6A1 GLU 22 H 0.04 0.45 -0.23 -0.55 8.60 8.31 1vm6A1 GLU 22 HA -0.00 0.02 0.50 -0.75 4.29 4.05 1vm6A1 GLU 22 HB2 -0.01 0.14 0.13 -0.04 2.09 2.31 1vm6A1 GLU 22 HB3 -0.02 -0.05 -0.02 -0.04 1.99 1.86 1vm6A1 GLU 22 HG2 0.00 -0.05 0.06 -0.04 2.34 2.31 1vm6A1 GLU 22 HG3 0.02 0.12 0.09 -0.04 2.34 2.52 1vm6A1 LYS 23 H -0.08 0.29 -0.36 -0.55 8.42 7.72 1vm6A1 LYS 23 HA -0.13 0.11 0.76 -0.75 4.32 4.32 1vm6A1 LYS 23 HB2 -0.27 0.05 0.11 -0.04 1.87 1.72 1vm6A1 LYS 23 HB3 -0.32 -0.00 0.14 -0.04 1.79 1.57 1vm6A1 LYS 23 HG2 -0.10 0.05 -0.01 -0.04 1.46 1.36 1vm6A1 LYS 23 HG3 -0.11 -0.06 0.00 -0.04 1.46 1.26 1vm6A1 LYS 23 HD2 -0.08 0.01 0.04 -0.04 1.69 1.63 1vm6A1 LYS 23 HD3 -0.07 0.07 -0.03 -0.04 1.68 1.61 1vm6A1 LYS 23 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1vm6A1 LYS 23 HE3 -0.05 -0.04 -0.04 -0.04 2.99 2.82 1vm6A1 GLY 24 H -0.08 0.35 -0.51 -0.55 8.43 7.65 1vm6A1 GLY 24 HA2 -0.01 0.04 0.30 -0.51 4.01 3.83 1vm6A1 GLY 24 HA3 -0.06 0.04 0.46 -0.51 4.01 3.93 1vm6A1 HIS 25 H -0.11 0.44 -0.01 -0.55 8.41 8.20 1vm6A1 HIS 25 HA 0.10 0.13 0.89 -0.75 4.63 4.99 1vm6A1 HIS 25 HB2 0.01 -0.11 -0.14 -0.04 3.26 2.98 1vm6A1 HIS 25 HB3 0.09 0.02 -0.02 -0.04 3.20 3.24 1vm6A1 HIS 25 HD2 -0.44 -0.10 0.01 -0.04 6.97 6.40 1vm6A1 HIS 25 HE1 -0.05 0.12 -0.06 -0.04 7.75 7.72 1vm6A1 GLU 26 H 0.26 0.77 0.35 -0.55 8.60 9.43 1vm6A1 GLU 26 HA 0.20 0.11 0.68 -0.75 4.29 4.52 1vm6A1 GLU 26 HB2 0.28 0.07 -0.05 -0.04 2.09 2.35 1vm6A1 GLU 26 HB3 0.10 -0.00 0.17 -0.04 1.99 2.22 1vm6A1 GLU 26 HG2 0.01 -0.03 -0.44 -0.04 2.34 1.84 1vm6A1 GLU 26 HG3 0.07 -0.00 -0.07 -0.04 2.34 2.29 1vm6A1 LEU 27 H 0.00 0.18 0.15 -0.55 8.37 8.16 1vm6A1 LEU 27 HA -0.93 0.20 0.66 -0.75 4.35 3.53 1vm6A1 LEU 27 HB2 -0.28 0.01 0.06 -0.04 1.64 1.39 1vm6A1 LEU 27 HB3 -0.16 0.01 0.17 -0.04 1.64 1.62 1vm6A1 LEU 27 HG -0.29 -0.05 -0.20 -0.04 1.64 1.06 1vm6A1 LEU 27 HD13 -0.59 0.05 0.03 -0.04 0.93 0.37 1vm6A1 LEU 27 HD23 -0.13 -0.02 -0.02 -0.04 0.89 0.68 1vm6A1 VAL 28 H -0.35 0.70 0.41 -0.55 8.24 8.46 1vm6A1 VAL 28 HA -0.14 0.19 0.86 -0.75 4.13 4.29 1vm6A1 VAL 28 HB -0.14 -0.14 0.00 -0.04 2.12 1.80 1vm6A1 VAL 28 HG13 -0.07 0.05 -0.28 -0.04 0.97 0.63 1vm6A1 VAL 28 HG23 -0.19 0.05 -0.39 -0.04 0.95 0.37 1vm6A1 LEU 29 H -0.27 0.19 0.16 -0.55 8.37 7.90 1vm6A1 LEU 29 HA -0.15 0.35 0.99 -0.75 4.35 4.79 1vm6A1 LEU 29 HB2 -0.21 0.20 -0.09 -0.04 1.64 1.51 1vm6A1 LEU 29 HB3 -0.18 -0.11 0.08 -0.04 1.64 1.39 1vm6A1 LEU 29 HG -0.07 -0.12 -0.35 -0.04 1.64 1.06 1vm6A1 LEU 29 HD13 -0.02 0.04 -0.09 -0.04 0.93 0.82 1vm6A1 LEU 29 HD23 -0.05 0.00 -0.11 -0.04 0.89 0.70 1vm6A1 LYS 30 H -0.16 0.64 0.35 -0.55 8.42 8.69 1vm6A1 LYS 30 HA -0.19 0.18 1.12 -0.75 4.32 4.68 1vm6A1 LYS 30 HB2 -0.46 0.01 0.13 -0.04 1.87 1.52 1vm6A1 LYS 30 HB3 -1.39 -0.07 0.00 -0.04 1.79 0.30 1vm6A1 LYS 30 HG2 -0.43 0.03 -0.09 -0.04 1.46 0.93 1vm6A1 LYS 30 HG3 -0.32 -0.00 -0.27 -0.04 1.46 0.82 1vm6A1 LYS 30 HD2 -0.60 -0.02 -0.07 -0.04 1.69 0.96 1vm6A1 LYS 30 HD3 -0.63 -0.01 -0.07 -0.04 1.68 0.92 1vm6A1 LYS 30 HE2 -0.19 0.03 -0.08 -0.04 2.99 2.71 1vm6A1 LYS 30 HE3 -0.21 0.03 -0.12 -0.04 2.99 2.65 1vm6A1 VAL 31 H 0.13 0.62 0.45 -0.55 8.24 8.89 1vm6A1 VAL 31 HA 0.11 0.40 1.12 -0.75 4.13 5.01 1vm6A1 VAL 31 HB 0.07 -0.13 0.23 -0.04 2.12 2.24 1vm6A1 VAL 31 HG13 0.05 0.00 -0.04 -0.04 0.97 0.94 1vm6A1 VAL 31 HG23 0.03 0.01 -0.20 -0.04 0.95 0.75 1vm6A1 ASP 32 H 0.14 0.73 0.36 -0.55 8.40 9.08 1vm6A1 ASP 32 HA 0.01 0.00 0.46 -0.75 4.63 4.35 1vm6A1 ASP 32 HB2 -0.17 -0.04 0.25 -0.04 2.71 2.71 1vm6A1 ASP 32 HB3 -0.31 -0.05 0.04 -0.04 2.70 2.34 1vm6A1 VAL 33 H -0.04 0.13 0.16 -0.55 8.24 7.94 1vm6A1 VAL 33 HA 0.00 0.12 0.33 -0.75 4.13 3.83 1vm6A1 VAL 33 HB -0.02 -0.06 0.12 -0.04 2.12 2.12 1vm6A1 VAL 33 HG13 -0.03 0.01 -0.02 -0.04 0.97 0.89 1vm6A1 VAL 33 HG23 -0.01 0.03 0.05 -0.04 0.95 0.98 1vm6A1 ASN 34 H 0.01 -0.07 -0.34 -0.55 8.53 7.58 1vm6A1 ASN 34 HA 0.01 0.20 0.64 -0.75 4.76 4.86 1vm6A1 ASN 34 HB2 0.03 -0.03 -0.02 -0.04 2.88 2.82 1vm6A1 ASN 34 HB3 0.02 0.07 0.07 -0.04 2.79 2.91 1vm6A1 ASN 34 HD21 -0.01 0.00 -0.08 -0.04 7.03 6.90 1vm6A1 ASN 34 HD22 0.00 0.10 -0.05 -0.04 7.74 7.74 1vm6A1 GLY 35 H 0.06 0.16 -0.09 -0.55 8.43 8.01 1vm6A1 GLY 35 HA2 0.03 0.07 0.17 -0.51 4.01 3.77 1vm6A1 GLY 35 HA3 0.03 0.19 0.74 -0.51 4.01 4.46 1vm6A1 VAL 36 H 0.02 0.26 0.21 -0.55 8.24 8.19 1vm6A1 VAL 36 HA 0.03 0.21 1.07 -0.75 4.13 4.68 1vm6A1 VAL 36 HB 0.02 0.02 0.10 -0.04 2.12 2.22 1vm6A1 VAL 36 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.82 1vm6A1 VAL 36 HG23 0.03 -0.02 -0.10 -0.04 0.95 0.83 1vm6A1 GLU 37 H -0.04 0.55 0.26 -0.55 8.60 8.82 1vm6A1 GLU 37 HA -0.03 0.17 0.85 -0.75 4.29 4.52 1vm6A1 GLU 37 HB2 -0.08 0.00 -0.12 -0.04 2.09 1.85 1vm6A1 GLU 37 HB3 -0.16 -0.11 0.19 -0.04 1.99 1.87 1vm6A1 GLU 37 HG2 -0.09 0.01 -0.23 -0.04 2.34 1.98 1vm6A1 GLU 37 HG3 -0.05 0.06 -0.02 -0.04 2.34 2.28 1vm6A1 GLU 38 H -0.01 0.23 0.06 -0.55 8.60 8.34 1vm6A1 GLU 38 HA -0.05 0.13 0.91 -0.75 4.29 4.52 1vm6A1 GLU 38 HB2 0.05 -0.01 0.14 -0.04 2.09 2.23 1vm6A1 GLU 38 HB3 0.09 0.10 -0.01 -0.04 1.99 2.13 1vm6A1 GLU 38 HG2 0.16 0.07 -0.03 -0.04 2.34 2.49 1vm6A1 GLU 38 HG3 0.05 -0.15 -0.18 -0.04 2.34 2.01 1vm6A1 LEU 39 H -0.10 0.74 0.39 -0.55 8.37 8.86 1vm6A1 LEU 39 HA -0.04 0.11 0.83 -0.75 4.35 4.50 1vm6A1 LEU 39 HB2 -0.09 0.03 0.13 -0.04 1.64 1.67 1vm6A1 LEU 39 HB3 -0.06 -0.03 0.05 -0.04 1.64 1.56 1vm6A1 LEU 39 HG -0.10 -0.05 -0.34 -0.04 1.64 1.11 1vm6A1 LEU 39 HD13 -0.12 -0.03 -0.14 -0.04 0.93 0.60 1vm6A1 LEU 39 HD23 -0.06 0.00 -0.12 -0.04 0.89 0.68 1vm6A1 ASP 40 H -0.12 0.48 0.32 -0.55 8.40 8.54 1vm6A1 ASP 40 HA -0.03 0.11 0.52 -0.75 4.63 4.47 1vm6A1 ASP 40 HB2 -0.04 0.02 -0.31 -0.04 2.71 2.34 1vm6A1 ASP 40 HB3 -0.08 -0.01 -0.14 -0.04 2.70 2.43 1vm6A1 SER 41 H -0.06 0.14 0.09 -0.55 8.46 8.09 1vm6A1 SER 41 HA -0.67 0.14 0.58 -0.75 4.49 3.79 1vm6A1 SER 41 HB2 0.21 0.09 0.04 -0.04 3.95 4.25 1vm6A1 SER 41 HB3 0.06 -0.08 0.10 -0.04 3.93 3.97 1vm6A1 PRO 42 HA -0.10 -0.00 0.31 -0.51 4.44 4.14 1vm6A1 PRO 42 HB2 -0.07 0.09 -0.20 -0.04 2.28 2.06 1vm6A1 PRO 42 HB3 -0.17 -0.10 -0.32 -0.04 2.02 1.38 1vm6A1 PRO 42 HG2 -0.16 0.09 -0.12 -0.04 2.03 1.79 1vm6A1 PRO 42 HG3 -0.27 -0.09 -0.10 -0.04 2.03 1.53 1vm6A1 PRO 42 HD2 -1.30 0.11 0.16 -0.04 3.68 2.61 1vm6A1 PRO 42 HD3 -0.78 0.26 0.19 -0.04 3.65 3.28 1vm6A1 ASP 43 H -0.02 0.58 0.31 -0.55 8.40 8.73 1vm6A1 ASP 43 HA 0.01 0.20 0.74 -0.75 4.63 4.83 1vm6A1 ASP 43 HB2 -0.01 0.01 0.20 -0.04 2.71 2.87 1vm6A1 ASP 43 HB3 -0.00 0.01 0.16 -0.04 2.70 2.83 1vm6A1 VAL 44 H 0.03 0.24 0.24 -0.55 8.24 8.20 1vm6A1 VAL 44 HA 0.04 0.26 0.78 -0.75 4.13 4.46 1vm6A1 VAL 44 HB 0.07 -0.09 -0.05 -0.04 2.12 2.01 1vm6A1 VAL 44 HG13 0.07 -0.03 -0.26 -0.04 0.97 0.71 1vm6A1 VAL 44 HG23 0.02 0.04 -0.22 -0.04 0.95 0.75 1vm6A1 VAL 45 H 0.05 0.85 0.22 -0.55 8.24 8.81 1vm6A1 VAL 45 HA 0.03 0.05 1.03 -0.75 4.13 4.49 1vm6A1 VAL 45 HB 0.05 0.08 0.03 -0.04 2.12 2.23 1vm6A1 VAL 45 HG13 0.03 -0.06 -0.27 -0.04 0.97 0.63 1vm6A1 VAL 45 HG23 0.03 0.02 -0.23 -0.04 0.95 0.72 1vm6A1 ILE 46 H 0.03 0.60 0.21 -0.55 8.25 8.54 1vm6A1 ILE 46 HA 0.07 0.28 1.01 -0.75 4.18 4.78 1vm6A1 ILE 46 HB -0.06 -0.06 0.19 -0.04 1.89 1.92 1vm6A1 ILE 46 HG12 -0.04 0.13 -0.07 -0.04 1.49 1.47 1vm6A1 ILE 46 HG13 -0.57 -0.01 -0.10 -0.04 1.21 0.49 1vm6A1 ILE 46 HG23 0.07 -0.02 -0.08 -0.04 0.93 0.85 1vm6A1 ILE 46 HD13 0.08 0.04 -0.29 -0.04 0.88 0.67 1vm6A1 ASP 47 H 0.07 0.80 0.32 -0.55 8.40 9.05 1vm6A1 ASP 47 HA 0.09 0.24 1.06 -0.75 4.63 5.27 1vm6A1 ASP 47 HB2 0.03 0.06 -0.13 -0.04 2.71 2.62 1vm6A1 ASP 47 HB3 -0.01 0.04 0.15 -0.04 2.70 2.84 1vm6A1 PHE 48 H 0.26 0.56 0.09 -0.55 8.34 8.70 1vm6A1 PHE 48 HA -0.01 -0.01 0.62 -0.75 4.62 4.47 1vm6A1 PHE 48 HB2 -0.02 0.03 0.11 -0.04 3.15 3.23 1vm6A1 PHE 48 HB3 -0.02 -0.03 0.07 -0.04 3.06 3.04 1vm6A1 PHE 48 HD2 -0.04 -0.04 -0.29 -0.04 7.28 6.88 1vm6A1 PHE 48 HE2 -0.09 0.03 -0.13 -0.04 7.38 7.15 1vm6A1 PHE 48 HZ -0.46 0.06 -0.12 -0.04 7.32 6.76 1vm6A1 SER 49 H -0.00 0.07 -0.17 -0.55 8.46 7.81 1vm6A1 SER 49 HA 0.02 0.16 0.91 -0.75 4.49 4.82 1vm6A1 SER 49 HB2 -0.00 0.01 0.02 -0.04 3.95 3.94 1vm6A1 SER 49 HB3 0.03 0.09 -0.51 -0.04 3.93 3.50 1vm6A1 SER 50 H -0.03 0.29 0.15 -0.55 8.46 8.32 1vm6A1 SER 50 HA -0.06 0.25 0.70 -0.75 4.49 4.62 1vm6A1 SER 50 HB2 -0.03 0.17 -0.05 -0.04 3.95 4.00 1vm6A1 SER 50 HB3 -0.03 -0.07 -0.04 -0.04 3.93 3.75 1vm6A1 PRO 51 HA -0.33 0.06 0.46 -0.51 4.44 4.12 1vm6A1 PRO 51 HB2 -0.24 0.05 0.01 -0.04 2.28 2.06 1vm6A1 PRO 51 HB3 -0.75 -0.02 0.06 -0.04 2.02 1.26 1vm6A1 PRO 51 HG2 -0.08 0.12 0.08 -0.04 2.03 2.10 1vm6A1 PRO 51 HG3 -0.16 0.24 -0.11 -0.04 2.03 1.96 1vm6A1 PRO 51 HD2 -0.07 0.10 0.22 -0.04 3.68 3.88 1vm6A1 PRO 51 HD3 -0.10 0.18 0.19 -0.04 3.65 3.88 1vm6A1 GLU 52 H -0.05 0.12 -0.27 -0.55 8.60 7.86 1vm6A1 GLU 52 HA 0.06 0.13 0.39 -0.75 4.29 4.12 1vm6A1 GLU 52 HB2 -0.00 -0.05 -0.00 -0.04 2.09 1.99 1vm6A1 GLU 52 HB3 0.02 0.07 0.01 -0.04 1.99 2.05 1vm6A1 GLU 52 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 1vm6A1 GLU 52 HG3 0.05 0.05 0.02 -0.04 2.34 2.42 1vm6A1 ALA 53 H -0.03 0.26 -0.39 -0.55 8.40 7.69 1vm6A1 ALA 53 HA 0.01 0.16 0.63 -0.75 4.34 4.39 1vm6A1 ALA 53 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 1vm6A1 LEU 54 H -0.03 0.39 -0.26 -0.55 8.37 7.91 1vm6A1 LEU 54 HA 0.01 -0.04 0.24 -0.75 4.35 3.81 1vm6A1 LEU 54 HB2 -0.08 -0.03 0.14 -0.04 1.64 1.63 1vm6A1 LEU 54 HB3 0.08 0.11 0.08 -0.04 1.64 1.88 1vm6A1 LEU 54 HG 0.06 0.01 -0.17 -0.04 1.64 1.50 1vm6A1 LEU 54 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1vm6A1 LEU 54 HD23 0.09 0.01 -0.01 -0.04 0.89 0.94 1vm6A1 PRO 55 HA 0.04 0.08 0.47 -0.51 4.44 4.52 1vm6A1 PRO 55 HB2 0.03 0.04 -0.02 -0.04 2.28 2.29 1vm6A1 PRO 55 HB3 0.03 0.06 0.03 -0.04 2.02 2.10 1vm6A1 PRO 55 HG2 0.05 0.11 0.02 -0.04 2.03 2.17 1vm6A1 PRO 55 HG3 0.07 0.02 0.02 -0.04 2.03 2.10 1vm6A1 PRO 55 HD2 0.05 0.20 -0.43 -0.04 3.68 3.45 1vm6A1 PRO 55 HD3 0.11 0.13 0.04 -0.04 3.65 3.89 1vm6A1 LYS 56 H 0.03 0.26 -0.27 -0.55 8.42 7.88 1vm6A1 LYS 56 HA 0.02 0.08 0.41 -0.75 4.32 4.08 1vm6A1 LYS 56 HB2 0.02 0.01 0.07 -0.04 1.87 1.93 1vm6A1 LYS 56 HB3 0.03 0.05 0.07 -0.04 1.79 1.89 1vm6A1 LYS 56 HG2 0.03 -0.01 -0.04 -0.04 1.46 1.39 1vm6A1 LYS 56 HG3 0.03 -0.02 -0.11 -0.04 1.46 1.32 1vm6A1 THR 57 H 0.03 0.39 -0.10 -0.55 8.28 8.05 1vm6A1 THR 57 HA 0.04 -0.01 0.31 -0.75 4.39 3.98 1vm6A1 THR 57 HB 0.02 0.14 0.11 -0.04 4.32 4.55 1vm6A1 THR 57 HG23 0.03 0.00 -0.23 -0.04 1.22 0.98 1vm6A1 VAL 58 H 0.03 0.63 -0.14 -0.55 8.24 8.21 1vm6A1 VAL 58 HA 0.04 0.05 0.38 -0.75 4.13 3.85 1vm6A1 VAL 58 HB 0.03 0.09 0.12 -0.04 2.12 2.32 1vm6A1 VAL 58 HG13 0.02 0.00 -0.17 -0.04 0.97 0.79 1vm6A1 VAL 58 HG23 0.04 -0.00 -0.10 -0.04 0.95 0.85 1vm6A1 ASP 59 H 0.02 0.45 -0.15 -0.55 8.40 8.19 1vm6A1 ASP 59 HA 0.01 0.04 0.38 -0.75 4.63 4.30 1vm6A1 ASP 59 HB2 0.02 0.08 0.17 -0.04 2.71 2.94 1vm6A1 ASP 59 HB3 -0.00 -0.03 -0.02 -0.04 2.70 2.61 1vm6A1 LEU 60 H 0.04 0.56 -0.17 -0.55 8.37 8.26 1vm6A1 LEU 60 HA 0.05 0.02 0.46 -0.75 4.35 4.13 1vm6A1 LEU 60 HB2 0.08 0.08 0.09 -0.04 1.64 1.86 1vm6A1 LEU 60 HB3 0.19 -0.03 -0.05 -0.04 1.64 1.71 1vm6A1 LEU 60 HG 0.05 0.12 0.02 -0.04 1.64 1.80 1vm6A1 LEU 60 HD13 0.06 -0.05 -0.16 -0.04 0.93 0.73 1vm6A1 LEU 60 HD23 0.12 -0.01 -0.05 -0.04 0.89 0.91 1vm6A1 CYS 61 H 0.07 0.50 -0.13 -0.55 8.50 8.39 1vm6A1 CYS 61 HA 0.11 -0.01 0.34 -0.75 4.58 4.27 1vm6A1 CYS 61 HB2 0.05 0.01 0.11 -0.04 2.97 3.10 1vm6A1 CYS 61 HB3 0.06 0.20 -0.05 -0.04 2.97 3.14 1vm6A1 LYS 62 H 0.03 0.50 -0.18 -0.55 8.42 8.22 1vm6A1 LYS 62 HA 0.02 0.08 0.49 -0.75 4.32 4.15 1vm6A1 LYS 62 HB2 -0.01 0.06 0.13 -0.04 1.87 2.02 1vm6A1 LYS 62 HB3 -0.01 -0.04 -0.03 -0.04 1.79 1.68 1vm6A1 LYS 62 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 1vm6A1 LYS 62 HG3 0.02 0.18 0.00 -0.04 1.46 1.62 1vm6A1 LYS 62 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 1vm6A1 LYS 62 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1vm6A1 LYS 62 HE2 0.01 0.03 -0.12 -0.04 2.99 2.87 1vm6A1 LYS 62 HE3 0.01 -0.06 -0.13 -0.04 2.99 2.77 1vm6A1 LYS 63 H -0.05 0.53 -0.10 -0.55 8.42 8.24 1vm6A1 LYS 63 HA -0.14 -0.02 0.44 -0.75 4.32 3.85 1vm6A1 LYS 63 HB2 -0.19 -0.03 0.13 -0.04 1.87 1.73 1vm6A1 LYS 63 HB3 -0.34 0.12 0.20 -0.04 1.79 1.73 1vm6A1 LYS 63 HG2 -1.07 0.04 -0.27 -0.04 1.46 0.12 1vm6A1 LYS 63 HG3 -0.34 -0.04 0.02 -0.04 1.46 1.05 1vm6A1 LYS 63 HD2 -0.22 -0.04 -0.02 -0.04 1.69 1.36 1vm6A1 LYS 63 HD3 -0.52 -0.02 -0.03 -0.04 1.68 1.06 1vm6A1 LYS 63 HE2 -0.39 0.01 -0.07 -0.04 2.99 2.50 1vm6A1 LYS 63 HE3 -0.22 0.00 -0.04 -0.04 2.99 2.69 1vm6A1 TYR 64 H 0.04 0.44 -0.23 -0.55 8.29 7.99 1vm6A1 TYR 64 HA 0.00 0.10 0.60 -0.75 4.56 4.51 1vm6A1 TYR 64 HB2 0.01 0.01 0.00 -0.04 3.06 3.04 1vm6A1 TYR 64 HB3 0.00 0.11 0.08 -0.04 2.98 3.14 1vm6A1 TYR 64 HD2 -0.00 0.08 -0.03 -0.04 7.15 7.16 1vm6A1 TYR 64 HE2 -0.01 -0.08 -0.08 -0.04 6.85 6.64 1vm6A1 ARG 65 H 0.04 0.25 -0.51 -0.55 8.46 7.69 1vm6A1 ARG 65 HA 0.05 0.06 0.30 -0.75 4.34 4.00 1vm6A1 ARG 65 HB2 0.05 0.02 0.04 -0.04 1.90 1.97 1vm6A1 ARG 65 HB3 0.04 -0.02 0.24 -0.04 1.80 2.02 1vm6A1 ARG 65 HG2 0.02 0.06 0.09 -0.04 1.67 1.80 1vm6A1 ARG 65 HG3 0.02 -0.02 -0.05 -0.04 1.67 1.58 1vm6A1 ARG 65 HD2 0.03 -0.02 0.06 -0.04 3.22 3.24 1vm6A1 ARG 65 HD3 0.02 0.06 0.05 -0.04 3.22 3.31 1vm6A1 ALA 66 H 0.10 0.31 -0.07 -0.55 8.40 8.19 1vm6A1 ALA 66 HA 0.06 0.29 0.69 -0.75 4.34 4.62 1vm6A1 ALA 66 HB3 0.08 -0.05 -0.28 -0.04 1.41 1.12 1vm6A1 GLY 67 H 0.04 0.38 0.30 -0.55 8.43 8.61 1vm6A1 GLY 67 HA2 0.06 0.19 0.55 -0.51 4.01 4.31 1vm6A1 GLY 67 HA3 0.05 0.02 0.39 -0.51 4.01 3.96 1vm6A1 LEU 68 H 0.08 0.55 0.34 -0.55 8.37 8.79 1vm6A1 LEU 68 HA 0.06 0.24 1.01 -0.75 4.35 4.91 1vm6A1 LEU 68 HB2 0.06 0.09 -0.14 -0.04 1.64 1.61 1vm6A1 LEU 68 HB3 0.07 -0.01 0.05 -0.04 1.64 1.71 1vm6A1 LEU 68 HG 0.05 -0.08 -0.49 -0.04 1.64 1.08 1vm6A1 LEU 68 HD13 0.04 0.03 -0.18 -0.04 0.93 0.78 1vm6A1 LEU 68 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.71 1vm6A1 VAL 69 H 0.07 0.76 0.32 -0.55 8.24 8.85 1vm6A1 VAL 69 HA 0.14 0.29 0.96 -0.75 4.13 4.76 1vm6A1 VAL 69 HB 0.06 -0.07 0.22 -0.04 2.12 2.29 1vm6A1 VAL 69 HG13 -0.08 -0.02 -0.07 -0.04 0.97 0.76 1vm6A1 VAL 69 HG23 0.11 0.04 -0.17 -0.04 0.95 0.88 1vm6A1 LEU 70 H 0.12 0.78 0.31 -0.55 8.37 9.03 1vm6A1 LEU 70 HA -0.09 0.09 1.02 -0.75 4.35 4.61 1vm6A1 LEU 70 HB2 0.01 0.04 -0.10 -0.04 1.64 1.55 1vm6A1 LEU 70 HB3 0.02 -0.00 0.15 -0.04 1.64 1.76 1vm6A1 LEU 70 HG -0.06 0.01 -0.23 -0.04 1.64 1.32 1vm6A1 LEU 70 HD13 -0.05 0.02 0.02 -0.04 0.93 0.87 1vm6A1 LEU 70 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.75 1vm6A1 GLY 71 H -0.68 0.59 0.36 -0.55 8.43 8.14 1vm6A1 GLY 71 HA2 -0.16 0.43 0.95 -0.51 4.01 4.71 1vm6A1 GLY 71 HA3 -1.60 -0.08 0.30 -0.51 4.01 2.12 1vm6A1 THR 72 H -0.29 0.19 0.16 -0.55 8.28 7.79 1vm6A1 THR 72 HA -0.14 -0.04 0.39 -0.75 4.39 3.84 1vm6A1 THR 72 HB -0.10 0.06 -0.07 -0.04 4.32 4.17 1vm6A1 THR 72 HG23 -0.11 0.07 -0.40 -0.04 1.22 0.74 1vm6A1 THR 73 H -0.17 0.06 0.17 -0.55 8.28 7.79 1vm6A1 THR 73 HA -0.59 0.21 0.85 -0.75 4.39 4.11 1vm6A1 THR 73 HB -0.62 -0.12 0.23 -0.04 4.32 3.76 1vm6A1 THR 73 HG23 -0.42 0.02 0.11 -0.04 1.22 0.89 1vm6A1 ALA 74 H -0.48 0.14 0.15 -0.55 8.40 7.65 1vm6A1 ALA 74 HA -0.09 0.10 0.29 -0.75 4.34 3.88 1vm6A1 ALA 74 HB3 -0.09 0.05 0.06 -0.04 1.41 1.39 1vm6A1 LEU 75 H 0.07 0.01 -0.25 -0.55 8.37 7.65 1vm6A1 LEU 75 HA 0.03 0.04 0.51 -0.75 4.35 4.17 1vm6A1 LEU 75 HB2 0.20 0.01 -0.06 -0.04 1.64 1.75 1vm6A1 LEU 75 HB3 0.15 -0.02 -0.04 -0.04 1.64 1.68 1vm6A1 LEU 75 HG 0.16 -0.00 -0.23 -0.04 1.64 1.53 1vm6A1 LEU 75 HD13 0.08 0.01 -0.14 -0.04 0.93 0.84 1vm6A1 LEU 75 HD23 -0.12 -0.01 -0.20 -0.04 0.89 0.52 1vm6A1 LYS 76 H 0.75 0.04 0.17 -0.55 8.42 8.82 1vm6A1 LYS 76 HA 0.08 0.30 0.80 -0.75 4.32 4.74 1vm6A1 LYS 76 HB2 -0.11 -0.12 0.05 -0.04 1.87 1.66 1vm6A1 LYS 76 HB3 -0.00 -0.01 0.16 -0.04 1.79 1.90 1vm6A1 LYS 76 HG2 0.09 0.13 -0.16 -0.04 1.46 1.48 1vm6A1 LYS 76 HG3 0.26 0.01 -0.00 -0.04 1.46 1.69 1vm6A1 LYS 76 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 1vm6A1 LYS 76 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 1vm6A1 LYS 76 HE2 0.06 0.06 -0.00 -0.04 2.99 3.06 1vm6A1 LYS 76 HE3 0.15 -0.04 0.01 -0.04 2.99 3.06 1vm6A1 GLU 77 H -0.00 0.24 0.14 -0.55 8.60 8.43 1vm6A1 GLU 77 HA 0.00 0.11 0.33 -0.75 4.29 3.98 1vm6A1 GLU 77 HB2 -0.01 0.07 0.13 -0.04 2.09 2.25 1vm6A1 GLU 77 HB3 -0.03 -0.03 0.13 -0.04 1.99 2.03 1vm6A1 GLU 77 HG2 -0.01 0.07 -0.01 -0.04 2.34 2.35 1vm6A1 GLU 77 HG3 -0.02 0.00 -0.16 -0.04 2.34 2.12 1vm6A1 GLU 78 H -0.11 0.11 -0.15 -0.55 8.60 7.91 1vm6A1 GLU 78 HA -0.07 0.12 0.38 -0.75 4.29 3.96 1vm6A1 GLU 78 HB2 -0.43 -0.03 -0.07 -0.04 2.09 1.52 1vm6A1 GLU 78 HB3 -0.16 0.08 -0.01 -0.04 1.99 1.86 1vm6A1 GLU 78 HG2 -0.11 0.09 0.01 -0.04 2.34 2.29 1vm6A1 GLU 78 HG3 -0.09 -0.00 0.04 -0.04 2.34 2.25 1vm6A1 HIS 79 H -0.19 0.16 -0.31 -0.55 8.41 7.53 1vm6A1 HIS 79 HA 0.01 0.09 0.48 -0.75 4.63 4.46 1vm6A1 HIS 79 HB2 0.02 0.05 0.13 -0.04 3.26 3.42 1vm6A1 HIS 79 HB3 0.01 0.03 0.03 -0.04 3.20 3.23 1vm6A1 HIS 79 HD2 0.01 0.04 -0.01 -0.04 6.97 6.97 1vm6A1 HIS 79 HE1 -0.00 0.08 0.00 -0.04 7.75 7.79 1vm6A1 LEU 80 H 0.06 0.42 -0.13 -0.55 8.37 8.17 1vm6A1 LEU 80 HA 0.03 0.03 0.38 -0.75 4.35 4.03 1vm6A1 LEU 80 HB2 0.01 0.14 0.10 -0.04 1.64 1.84 1vm6A1 LEU 80 HB3 -0.00 0.02 -0.00 -0.04 1.64 1.61 1vm6A1 LEU 80 HG 0.06 0.13 -0.16 -0.04 1.64 1.64 1vm6A1 LEU 80 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.74 1vm6A1 LEU 80 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.71 1vm6A1 GLN 81 H -0.00 0.46 -0.18 -0.55 8.47 8.20 1vm6A1 GLN 81 HA -0.00 0.05 0.43 -0.75 4.36 4.09 1vm6A1 GLN 81 HB2 -0.02 0.08 0.15 -0.04 2.15 2.32 1vm6A1 GLN 81 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.96 1vm6A1 GLN 81 HG2 -0.01 0.01 -0.00 -0.04 2.40 2.36 1vm6A1 GLN 81 HG3 -0.01 0.07 0.01 -0.04 2.39 2.41 1vm6A1 GLN 81 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.84 1vm6A1 GLN 81 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 1vm6A1 MET 82 H 0.02 0.42 -0.15 -0.55 8.47 8.21 1vm6A1 MET 82 HA 0.01 0.06 0.41 -0.75 4.52 4.25 1vm6A1 MET 82 HB2 0.05 0.09 0.07 -0.04 2.15 2.32 1vm6A1 MET 82 HB3 0.04 -0.02 -0.03 -0.04 2.03 1.98 1vm6A1 MET 82 HG2 0.02 -0.01 0.02 -0.04 2.63 2.62 1vm6A1 MET 82 HG3 0.01 0.12 0.10 -0.04 2.56 2.75 1vm6A1 MET 82 HE3 0.07 -0.01 -0.23 -0.04 2.10 1.89 1vm6A1 LEU 83 H 0.03 0.38 -0.34 -0.55 8.37 7.90 1vm6A1 LEU 83 HA 0.03 0.03 0.41 -0.75 4.35 4.06 1vm6A1 LEU 83 HB2 0.04 0.08 0.08 -0.04 1.64 1.80 1vm6A1 LEU 83 HB3 0.02 0.12 0.12 -0.04 1.64 1.86 1vm6A1 LEU 83 HG 0.02 0.04 -0.13 -0.04 1.64 1.53 1vm6A1 LEU 83 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1vm6A1 LEU 83 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 1vm6A1 ARG 84 H 0.01 0.54 -0.09 -0.55 8.46 8.36 1vm6A1 ARG 84 HA 0.01 0.03 0.44 -0.75 4.34 4.05 1vm6A1 ARG 84 HB2 -0.00 0.08 0.13 -0.04 1.90 2.07 1vm6A1 ARG 84 HB3 0.00 0.08 0.07 -0.04 1.80 1.90 1vm6A1 ARG 84 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.56 1vm6A1 ARG 84 HG3 -0.00 0.02 -0.06 -0.04 1.67 1.59 1vm6A1 ARG 84 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 1vm6A1 ARG 84 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.11 1vm6A1 GLU 85 H 0.01 0.43 -0.25 -0.55 8.60 8.24 1vm6A1 GLU 85 HA 0.01 0.03 0.35 -0.75 4.29 3.92 1vm6A1 GLU 85 HB2 0.01 0.06 0.13 -0.04 2.09 2.25 1vm6A1 GLU 85 HB3 0.01 0.10 0.10 -0.04 1.99 2.16 1vm6A1 GLU 85 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.24 1vm6A1 GLU 85 HG3 0.01 0.02 -0.07 -0.04 2.34 2.26 1vm6A1 LEU 86 H 0.02 0.46 -0.18 -0.55 8.37 8.12 1vm6A1 LEU 86 HA 0.02 0.03 0.42 -0.75 4.35 4.07 1vm6A1 LEU 86 HB2 0.03 -0.05 0.09 -0.04 1.64 1.66 1vm6A1 LEU 86 HB3 0.03 0.09 0.13 -0.04 1.64 1.85 1vm6A1 LEU 86 HG 0.05 0.05 -0.30 -0.04 1.64 1.40 1vm6A1 LEU 86 HD13 0.04 0.02 -0.04 -0.04 0.93 0.91 1vm6A1 LEU 86 HD23 0.04 -0.03 -0.09 -0.04 0.89 0.77 1vm6A1 SER 87 H 0.03 0.39 -0.34 -0.55 8.46 7.99 1vm6A1 SER 87 HA 0.05 0.24 0.30 -0.75 4.49 4.33 1vm6A1 SER 87 HB2 0.04 -0.10 -0.07 -0.04 3.95 3.78 1vm6A1 SER 87 HB3 0.04 -0.01 0.03 -0.04 3.93 3.94 1vm6A1 LYS 88 H 0.02 0.33 -0.57 -0.55 8.42 7.64 1vm6A1 LYS 88 HA 0.02 0.04 0.58 -0.75 4.32 4.21 1vm6A1 LYS 88 HB2 0.01 0.11 0.05 -0.04 1.87 2.00 1vm6A1 LYS 88 HB3 0.01 -0.08 0.08 -0.04 1.79 1.77 1vm6A1 LYS 88 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.33 1vm6A1 LYS 88 HG3 0.01 0.23 0.10 -0.04 1.46 1.76 1vm6A1 LYS 88 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1vm6A1 LYS 88 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 1vm6A1 LYS 88 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.86 1vm6A1 LYS 88 HE3 0.00 -0.01 -0.19 -0.04 2.99 2.74 1vm6A1 GLU 89 H 0.03 0.50 -0.08 -0.55 8.60 8.51 1vm6A1 GLU 89 HA 0.02 0.10 0.73 -0.75 4.29 4.39 1vm6A1 GLU 89 HB2 0.03 0.13 0.15 -0.04 2.09 2.35 1vm6A1 GLU 89 HB3 0.03 0.00 -0.05 -0.04 1.99 1.92 1vm6A1 GLU 89 HG2 0.02 -0.00 -0.02 -0.04 2.34 2.29 1vm6A1 GLU 89 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.25 1vm6A1 VAL 90 H 0.05 0.27 0.11 -0.55 8.24 8.11 1vm6A1 VAL 90 HA 0.05 0.26 0.80 -0.75 4.13 4.49 1vm6A1 VAL 90 HB 0.06 0.05 -0.21 -0.04 2.12 1.98 1vm6A1 VAL 90 HG13 0.05 0.04 -0.42 -0.04 0.97 0.59 1vm6A1 VAL 90 HG23 0.06 0.01 -0.29 -0.04 0.95 0.68 1vm6A1 PRO 91 HA 0.22 0.13 0.90 -0.51 4.44 5.18 1vm6A1 PRO 91 HB2 0.06 -0.11 -0.04 -0.04 2.28 2.15 1vm6A1 PRO 91 HB3 0.16 0.14 -0.04 -0.04 2.02 2.24 1vm6A1 PRO 91 HG2 0.01 0.10 0.06 -0.04 2.03 2.15 1vm6A1 PRO 91 HG3 0.06 0.27 -0.35 -0.04 2.03 1.97 1vm6A1 PRO 91 HD2 0.05 -0.01 0.16 -0.04 3.68 3.85 1vm6A1 PRO 91 HD3 0.06 0.20 0.09 -0.04 3.65 3.95 1vm6A1 VAL 92 H 0.26 0.66 0.41 -0.55 8.24 9.01 1vm6A1 VAL 92 HA 0.12 0.20 1.06 -0.75 4.13 4.75 1vm6A1 VAL 92 HB 0.10 -0.04 0.08 -0.04 2.12 2.22 1vm6A1 VAL 92 HG13 0.07 -0.05 -0.15 -0.04 0.97 0.79 1vm6A1 VAL 92 HG23 0.07 0.05 -0.27 -0.04 0.95 0.76 1vm6A1 VAL 93 H 0.15 0.73 0.36 -0.55 8.24 8.92 1vm6A1 VAL 93 HA 0.16 0.29 0.88 -0.75 4.13 4.70 1vm6A1 VAL 93 HB 0.24 -0.07 0.17 -0.04 2.12 2.43 1vm6A1 VAL 93 HG13 0.25 -0.01 -0.21 -0.04 0.97 0.96 1vm6A1 VAL 93 HG23 0.20 0.03 -0.13 -0.04 0.95 1.01 1vm6A1 GLN 94 H 0.04 0.29 0.12 -0.55 8.47 8.37 1vm6A1 GLN 94 HA 0.04 0.26 0.97 -0.75 4.36 4.87 1vm6A1 GLN 94 HB2 0.01 0.01 -0.04 -0.04 2.15 2.09 1vm6A1 GLN 94 HB3 -0.04 -0.00 0.07 -0.04 2.02 2.01 1vm6A1 GLN 94 HG2 -0.03 0.09 -0.03 -0.04 2.40 2.38 1vm6A1 GLN 94 HG3 -0.04 -0.04 -0.09 -0.04 2.39 2.18 1vm6A1 GLN 94 HE21 -0.87 -0.12 -0.23 -0.04 6.97 5.70 1vm6A1 GLN 94 HE22 -0.05 0.12 -0.25 -0.04 7.69 7.46 1vm6A1 ALA 95 H -0.09 0.74 0.28 -0.55 8.40 8.78 1vm6A1 ALA 95 HA -0.27 0.05 0.55 -0.75 4.34 3.91 1vm6A1 ALA 95 HB3 -0.90 0.01 -0.07 -0.04 1.41 0.40 1vm6A1 TYR 96 H -0.12 0.18 0.09 -0.55 8.29 7.89 1vm6A1 TYR 96 HA -0.15 0.27 0.64 -0.75 4.56 4.56 1vm6A1 TYR 96 HB2 -0.11 0.06 -0.02 -0.04 3.06 2.96 1vm6A1 TYR 96 HB3 -0.10 -0.22 -0.09 -0.04 2.98 2.53 1vm6A1 TYR 96 HD2 -0.09 0.17 -0.13 -0.04 7.15 7.06 1vm6A1 TYR 96 HE2 -0.06 0.14 -0.01 -0.04 6.85 6.88 1vm6A1 ASN 97 H -0.21 0.18 -0.21 -0.55 8.53 7.74 1vm6A1 ASN 97 HA -0.04 0.11 0.54 -0.75 4.76 4.61 1vm6A1 ASN 97 HB2 -0.03 0.01 -0.22 -0.04 2.88 2.60 1vm6A1 ASN 97 HB3 -0.04 0.03 0.00 -0.04 2.79 2.74 1vm6A1 ASN 97 HD21 0.31 0.01 -0.02 -0.04 7.03 7.29 1vm6A1 ASN 97 HD22 0.05 0.03 0.03 -0.04 7.74 7.81 1vm6A1 PHE 98 H 0.30 0.14 0.02 -0.55 8.34 8.25 1vm6A1 PHE 98 HA -0.61 0.29 0.84 -0.75 4.62 4.39 1vm6A1 PHE 98 HB2 0.16 -0.05 0.14 -0.04 3.15 3.35 1vm6A1 PHE 98 HB3 -0.16 -0.03 0.22 -0.04 3.06 3.06 1vm6A1 PHE 98 HD2 -0.56 -0.01 -0.18 -0.04 7.28 6.48 1vm6A1 PHE 98 HE2 -0.17 0.08 -0.22 -0.04 7.38 7.02 1vm6A1 PHE 98 HZ -0.05 0.12 -0.22 -0.04 7.32 7.12 1vm6A1 SER 99 H 0.20 0.04 -0.32 -0.55 8.46 7.83 1vm6A1 SER 99 HA 0.21 0.24 0.56 -0.75 4.49 4.75 1vm6A1 SER 99 HB2 0.20 0.01 0.05 -0.04 3.95 4.16 1vm6A1 SER 99 HB3 0.27 0.02 -0.05 -0.04 3.93 4.12 1vm6A1 ILE 100 H 0.17 0.20 0.15 -0.55 8.25 8.22 1vm6A1 ILE 100 HA 0.14 0.19 0.48 -0.75 4.18 4.23 1vm6A1 ILE 100 HB 0.08 -0.08 0.14 -0.04 1.89 1.99 1vm6A1 ILE 100 HG12 0.12 -0.07 0.11 -0.04 1.49 1.61 1vm6A1 ILE 100 HG13 0.06 0.10 0.04 -0.04 1.21 1.37 1vm6A1 ILE 100 HG23 0.02 0.04 -0.08 -0.04 0.93 0.87 1vm6A1 ILE 100 HD13 0.11 0.03 -0.06 -0.04 0.88 0.92 1vm6A1 GLY 101 H 0.13 0.06 -0.07 -0.55 8.43 8.01 1vm6A1 GLY 101 HA2 0.04 0.16 0.19 -0.51 4.01 3.88 1vm6A1 GLY 101 HA3 0.17 0.07 0.26 -0.51 4.01 3.99 1vm6A1 ILE 102 H -0.25 0.03 -0.28 -0.55 8.25 7.21 1vm6A1 ILE 102 HA -0.21 0.11 0.38 -0.75 4.18 3.72 1vm6A1 ILE 102 HB -0.11 -0.03 -0.02 -0.04 1.89 1.69 1vm6A1 ILE 102 HG12 -1.10 -0.07 -0.07 -0.04 1.49 0.21 1vm6A1 ILE 102 HG13 -0.18 -0.02 -0.07 -0.04 1.21 0.90 1vm6A1 ILE 102 HG23 -0.09 0.02 -0.19 -0.04 0.93 0.63 1vm6A1 ILE 102 HD13 -0.17 0.03 -0.09 -0.04 0.88 0.61 1vm6A1 ASN 103 H 0.03 0.30 -0.32 -0.55 8.53 7.99 1vm6A1 ASN 103 HA 0.01 0.02 0.42 -0.75 4.76 4.46 1vm6A1 ASN 103 HB2 0.09 0.18 0.05 -0.04 2.88 3.17 1vm6A1 ASN 103 HB3 0.01 -0.05 0.00 -0.04 2.79 2.71 1vm6A1 ASN 103 HD21 0.05 0.27 0.00 -0.04 7.03 7.31 1vm6A1 ASN 103 HD22 0.23 0.42 -0.01 -0.04 7.74 8.33 1vm6A1 VAL 104 H 0.01 0.42 -0.18 -0.55 8.24 7.94 1vm6A1 VAL 104 HA 0.07 0.13 0.59 -0.75 4.13 4.17 1vm6A1 VAL 104 HB -0.04 -0.01 0.07 -0.04 2.12 2.10 1vm6A1 VAL 104 HG13 -0.18 -0.00 -0.12 -0.04 0.97 0.63 1vm6A1 VAL 104 HG23 0.00 0.07 -0.04 -0.04 0.95 0.94 1vm6A1 LEU 105 H -0.01 0.52 -0.10 -0.55 8.37 8.23 1vm6A1 LEU 105 HA 0.04 0.04 0.35 -0.75 4.35 4.02 1vm6A1 LEU 105 HB2 -0.00 0.03 0.13 -0.04 1.64 1.76 1vm6A1 LEU 105 HB3 0.05 -0.03 -0.06 -0.04 1.64 1.56 1vm6A1 LEU 105 HG -0.02 0.10 0.04 -0.04 1.64 1.72 1vm6A1 LEU 105 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.77 1vm6A1 LEU 105 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 1vm6A1 LYS 106 H 0.03 0.48 -0.23 -0.55 8.42 8.15 1vm6A1 LYS 106 HA 0.05 0.02 0.26 -0.75 4.32 3.89 1vm6A1 LYS 106 HB2 0.01 0.01 0.03 -0.04 1.87 1.87 1vm6A1 LYS 106 HB3 0.00 0.04 0.05 -0.04 1.79 1.84 1vm6A1 LYS 106 HG2 0.02 0.14 0.07 -0.04 1.46 1.65 1vm6A1 LYS 106 HG3 0.01 0.03 -0.12 -0.04 1.46 1.34 1vm6A1 LYS 106 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.54 1vm6A1 LYS 106 HD3 -0.01 -0.07 -0.04 -0.04 1.68 1.51 1vm6A1 LYS 106 HE2 -0.03 0.05 -0.03 -0.04 2.99 2.95 1vm6A1 LYS 106 HE3 -0.03 -0.10 0.00 -0.04 2.99 2.82 1vm6A1 ARG 107 H 0.09 0.28 -0.28 -0.55 8.46 8.00 1vm6A1 ARG 107 HA 0.02 0.06 0.46 -0.75 4.34 4.13 1vm6A1 ARG 107 HB2 0.04 -0.05 0.11 -0.04 1.90 1.95 1vm6A1 ARG 107 HB3 0.15 0.19 0.14 -0.04 1.80 2.24 1vm6A1 ARG 107 HG2 -0.13 0.02 -0.27 -0.04 1.67 1.25 1vm6A1 ARG 107 HG3 -0.07 -0.03 -0.00 -0.04 1.67 1.53 1vm6A1 ARG 107 HD2 0.06 0.03 0.02 -0.04 3.22 3.29 1vm6A1 ARG 107 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.12 1vm6A1 PHE 108 H 0.38 0.33 -0.19 -0.55 8.34 8.30 1vm6A1 PHE 108 HA -0.02 0.04 0.54 -0.75 4.62 4.43 1vm6A1 PHE 108 HB2 0.00 0.05 0.16 -0.04 3.15 3.32 1vm6A1 PHE 108 HB3 -0.01 -0.05 -0.00 -0.04 3.06 2.96 1vm6A1 PHE 108 HD2 -0.01 0.11 0.04 -0.04 7.28 7.37 1vm6A1 PHE 108 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1vm6A1 PHE 108 HZ -0.01 0.00 -0.02 -0.04 7.32 7.26 1vm6A1 LEU 109 H 0.14 0.67 -0.10 -0.55 8.37 8.53 1vm6A1 LEU 109 HA 0.10 -0.01 0.51 -0.75 4.35 4.19 1vm6A1 LEU 109 HB2 0.09 0.11 0.02 -0.04 1.64 1.82 1vm6A1 LEU 109 HB3 0.15 0.01 -0.09 -0.04 1.64 1.67 1vm6A1 LEU 109 HG 0.13 0.08 -0.04 -0.04 1.64 1.77 1vm6A1 LEU 109 HD13 0.09 -0.03 -0.14 -0.04 0.93 0.82 1vm6A1 LEU 109 HD23 0.25 -0.01 -0.06 -0.04 0.89 1.02 1vm6A1 SER 110 H 0.04 0.37 -0.21 -0.55 8.46 8.11 1vm6A1 SER 110 HA 0.02 0.33 0.50 -0.75 4.49 4.59 1vm6A1 SER 110 HB2 -0.02 0.08 0.14 -0.04 3.95 4.11 1vm6A1 SER 110 HB3 -0.01 -0.06 0.06 -0.04 3.93 3.88 1vm6A1 GLU 111 H -0.05 0.28 -0.28 -0.55 8.60 8.00 1vm6A1 GLU 111 HA -0.06 0.10 0.61 -0.75 4.29 4.19 1vm6A1 GLU 111 HB2 -0.15 0.09 0.13 -0.04 2.09 2.12 1vm6A1 GLU 111 HB3 -0.12 -0.05 0.00 -0.04 1.99 1.78 1vm6A1 GLU 111 HG2 -0.14 0.13 0.06 -0.04 2.34 2.36 1vm6A1 GLU 111 HG3 -0.20 -0.04 0.02 -0.04 2.34 2.08 1vm6A1 LEU 112 H -0.05 0.54 -0.00 -0.55 8.37 8.31 1vm6A1 LEU 112 HA -0.17 -0.00 0.39 -0.75 4.35 3.81 1vm6A1 LEU 112 HB2 -0.11 0.05 0.11 -0.04 1.64 1.65 1vm6A1 LEU 112 HB3 -0.12 0.04 0.10 -0.04 1.64 1.63 1vm6A1 LEU 112 HG -0.69 -0.01 -0.16 -0.04 1.64 0.74 1vm6A1 LEU 112 HD13 -0.31 -0.02 -0.01 -0.04 0.93 0.55 1vm6A1 LEU 112 HD23 -0.47 -0.01 -0.09 -0.04 0.89 0.27 1vm6A1 VAL 113 H 0.00 0.61 -0.26 -0.55 8.24 8.04 1vm6A1 VAL 113 HA 0.08 0.02 0.36 -0.75 4.13 3.84 1vm6A1 VAL 113 HB 0.19 0.02 0.09 -0.04 2.12 2.38 1vm6A1 VAL 113 HG13 0.04 0.05 -0.06 -0.04 0.97 0.96 1vm6A1 VAL 113 HG23 0.18 0.01 0.00 -0.04 0.95 1.10 1vm6A1 LYS 114 H -0.04 0.28 -0.44 -0.55 8.42 7.68 1vm6A1 LYS 114 HA -0.01 0.06 0.41 -0.75 4.32 4.03 1vm6A1 LYS 114 HB2 -0.05 0.15 0.13 -0.04 1.87 2.06 1vm6A1 LYS 114 HB3 -0.03 -0.08 0.03 -0.04 1.79 1.66 1vm6A1 LYS 114 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.40 1vm6A1 LYS 114 HG3 -0.01 0.23 0.11 -0.04 1.46 1.75 1vm6A1 LYS 114 HD2 -0.04 -0.02 0.08 -0.04 1.69 1.66 1vm6A1 LYS 114 HD3 -0.03 -0.09 0.03 -0.04 1.68 1.55 1vm6A1 LYS 114 HE2 -0.02 -0.07 0.01 -0.04 2.99 2.87 1vm6A1 LYS 114 HE3 -0.01 0.11 0.02 -0.04 2.99 3.06 1vm6A1 VAL 115 H -0.11 0.31 -0.23 -0.55 8.24 7.66 1vm6A1 VAL 115 HA -0.07 0.06 0.59 -0.75 4.13 3.95 1vm6A1 VAL 115 HB -0.21 0.11 0.11 -0.04 2.12 2.08 1vm6A1 VAL 115 HG13 -0.13 -0.03 -0.03 -0.04 0.97 0.74 1vm6A1 VAL 115 HG23 -0.10 0.04 0.01 -0.04 0.95 0.87 1vm6A1 LEU 116 H -0.21 0.48 -0.23 -0.55 8.37 7.86 1vm6A1 LEU 116 HA -0.34 0.07 0.72 -0.75 4.35 4.05 1vm6A1 LEU 116 HB2 -0.48 0.10 0.09 -0.04 1.64 1.31 1vm6A1 LEU 116 HB3 -1.04 -0.10 0.10 -0.04 1.64 0.55 1vm6A1 LEU 116 HG -0.66 0.08 -0.07 -0.04 1.64 0.96 1vm6A1 LEU 116 HD13 -1.30 -0.02 -0.09 -0.04 0.93 -0.52 1vm6A1 LEU 116 HD23 -1.37 0.00 -0.15 -0.04 0.89 -0.68 1vm6A1 GLU 117 H 0.01 0.23 -0.51 -0.55 8.60 7.78 1vm6A1 GLU 117 HA 0.08 0.23 0.35 -0.75 4.29 4.20 1vm6A1 GLU 117 HB2 0.05 -0.04 0.06 -0.04 2.09 2.11 1vm6A1 GLU 117 HB3 0.03 0.18 0.10 -0.04 1.99 2.25 1vm6A1 GLU 117 HG2 0.06 -0.02 0.02 -0.04 2.34 2.37 1vm6A1 GLU 117 HG3 0.08 -0.03 -0.14 -0.04 2.34 2.22 1vm6A1 ASP 118 H 0.21 0.04 -0.22 -0.55 8.40 7.88 1vm6A1 ASP 118 HA 0.14 0.20 0.69 -0.75 4.63 4.91 1vm6A1 ASP 118 HB2 0.10 -0.02 0.14 -0.04 2.71 2.89 1vm6A1 ASP 118 HB3 0.12 -0.02 0.04 -0.04 2.70 2.80 1vm6A1 TRP 119 H 0.46 0.42 -0.43 -0.55 7.97 7.88 1vm6A1 TRP 119 HA 0.07 0.10 0.82 -0.75 4.62 4.85 1vm6A1 TRP 119 HB2 0.22 0.19 0.04 -0.04 3.23 3.64 1vm6A1 TRP 119 HB3 0.18 -0.08 -0.10 -0.04 3.23 3.20 1vm6A1 TRP 119 HD1 0.04 -0.13 -0.26 -0.04 7.22 6.83 1vm6A1 TRP 119 HE1 0.01 0.00 -0.07 -0.04 10.20 10.10 1vm6A1 TRP 119 HE3 0.17 -0.03 -0.52 -0.04 7.59 7.17 1vm6A1 TRP 119 HZ2 0.00 -0.00 -0.10 -0.04 7.44 7.30 1vm6A1 TRP 119 HZ3 0.06 -0.05 -0.39 -0.04 7.13 6.71 1vm6A1 TRP 119 HH2 0.01 -0.01 -0.20 -0.04 7.19 6.95 1vm6A1 ASP 120 H 0.15 0.48 0.35 -0.55 8.40 8.83 1vm6A1 ASP 120 HA 0.10 0.11 0.60 -0.75 4.63 4.69 1vm6A1 ASP 120 HB2 0.07 -0.07 0.12 -0.04 2.71 2.78 1vm6A1 ASP 120 HB3 0.05 -0.01 0.05 -0.04 2.70 2.74 1vm6A1 VAL 121 H 0.02 0.22 0.25 -0.55 8.24 8.19 1vm6A1 VAL 121 HA -0.16 0.43 1.26 -0.75 4.13 4.90 1vm6A1 VAL 121 HB -0.13 -0.04 0.00 -0.04 2.12 1.91 1vm6A1 VAL 121 HG13 -0.76 -0.02 -0.10 -0.04 0.97 0.05 1vm6A1 VAL 121 HG23 0.00 0.02 -0.13 -0.04 0.95 0.81 1vm6A1 GLU 122 H -0.10 0.55 0.39 -0.55 8.60 8.89 1vm6A1 GLU 122 HA -0.04 0.20 0.74 -0.75 4.29 4.44 1vm6A1 GLU 122 HB2 0.08 -0.08 -0.04 -0.04 2.09 2.01 1vm6A1 GLU 122 HB3 0.09 0.03 0.12 -0.04 1.99 2.20 1vm6A1 GLU 122 HG2 0.02 0.25 -0.29 -0.04 2.34 2.28 1vm6A1 GLU 122 HG3 0.04 -0.03 -0.26 -0.04 2.34 2.05 1vm6A1 ILE 123 H -0.02 0.77 0.38 -0.55 8.25 8.82 1vm6A1 ILE 123 HA 0.03 0.32 1.20 -0.75 4.18 4.97 1vm6A1 ILE 123 HB -0.00 -0.02 0.17 -0.04 1.89 2.00 1vm6A1 ILE 123 HG12 0.01 -0.00 -0.08 -0.04 1.49 1.37 1vm6A1 ILE 123 HG13 -0.04 -0.00 -0.35 -0.04 1.21 0.78 1vm6A1 ILE 123 HG23 0.10 -0.04 -0.16 -0.04 0.93 0.80 1vm6A1 ILE 123 HD13 0.00 0.01 -0.10 -0.04 0.88 0.75 1vm6A1 VAL 124 H 0.07 0.64 0.37 -0.55 8.24 8.77 1vm6A1 VAL 124 HA 0.11 0.22 1.04 -0.75 4.13 4.75 1vm6A1 VAL 124 HB 0.04 -0.06 0.14 -0.04 2.12 2.21 1vm6A1 VAL 124 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.88 1vm6A1 VAL 124 HG23 0.09 0.01 -0.14 -0.04 0.95 0.88 1vm6A1 GLU 125 H 0.04 0.81 0.40 -0.55 8.60 9.30 1vm6A1 GLU 125 HA -0.19 0.28 1.11 -0.75 4.29 4.74 1vm6A1 GLU 125 HB2 -0.24 0.01 0.14 -0.04 2.09 1.96 1vm6A1 GLU 125 HB3 0.06 -0.05 0.07 -0.04 1.99 2.03 1vm6A1 GLU 125 HG2 0.10 -0.08 -0.00 -0.04 2.34 2.32 1vm6A1 GLU 125 HG3 0.04 0.23 0.14 -0.04 2.34 2.70 1vm6A1 THR 126 H -0.30 0.65 0.38 -0.55 8.28 8.46 1vm6A1 THR 126 HA -0.03 0.29 1.13 -0.75 4.39 5.02 1vm6A1 THR 126 HB -0.12 -0.10 0.11 -0.04 4.32 4.17 1vm6A1 THR 126 HG23 -0.04 0.00 -0.10 -0.04 1.22 1.04 1vm6A1 HIS 127 H 0.03 0.71 0.38 -0.55 8.41 8.99 1vm6A1 HIS 127 HA 0.03 0.16 0.70 -0.75 4.63 4.76 1vm6A1 HIS 127 HB2 -0.12 0.06 0.05 -0.04 3.26 3.22 1vm6A1 HIS 127 HB3 -0.18 -0.02 0.14 -0.04 3.20 3.10 1vm6A1 HIS 127 HD2 0.14 0.17 0.13 -0.04 6.97 7.35 1vm6A1 HIS 127 HE1 0.04 -0.10 -0.02 -0.04 7.75 7.62 1vm6A1 HIS 128 H 0.26 0.35 0.13 -0.55 8.41 8.61 1vm6A1 HIS 128 HA -0.04 0.16 0.12 -0.75 4.63 4.12 1vm6A1 HIS 128 HB2 -0.02 0.06 0.13 -0.04 3.26 3.39 1vm6A1 HIS 128 HB3 0.05 0.01 -0.19 -0.04 3.20 3.03 1vm6A1 HIS 128 HD2 0.32 -0.13 -0.14 -0.04 6.97 6.98 1vm6A1 HIS 128 HE1 0.12 -0.02 0.04 -0.04 7.75 7.85 1vm6A1 ARG 129 H -0.18 0.58 0.01 -0.55 8.46 8.31 1vm6A1 ARG 129 HA -0.16 0.09 -0.03 -0.75 4.34 3.48 1vm6A1 ARG 129 HB2 -0.28 0.06 0.03 -0.04 1.90 1.67 1vm6A1 ARG 129 HB3 -0.24 -0.13 0.06 -0.04 1.80 1.45 1vm6A1 ARG 129 HG2 -0.78 0.14 0.12 -0.04 1.67 1.10 1vm6A1 ARG 129 HG3 -1.82 0.01 -0.15 -0.04 1.67 -0.33 1vm6A1 ARG 129 HD2 -0.54 -0.00 -0.01 -0.04 3.22 2.63 1vm6A1 ARG 129 HD3 -0.34 0.03 -0.01 -0.04 3.22 2.86 1vm6A1 PHE 130 H -0.14 0.00 -0.40 -0.55 8.34 7.25 1vm6A1 PHE 130 HA 0.02 0.23 0.62 -0.75 4.62 4.73 1vm6A1 PHE 130 HB2 0.25 -0.05 -0.09 -0.04 3.15 3.22 1vm6A1 PHE 130 HB3 0.08 0.00 0.10 -0.04 3.06 3.19 1vm6A1 PHE 130 HD2 0.12 0.02 -0.04 -0.04 7.28 7.34 1vm6A1 PHE 130 HE2 0.03 0.02 -0.02 -0.04 7.38 7.37 1vm6A1 PHE 130 HZ 0.03 0.02 -0.01 -0.04 7.32 7.31 1vm6A1 LYS 131 H -0.28 0.46 -0.28 -0.55 8.42 7.77 1vm6A1 LYS 131 HA -0.07 -0.10 0.38 -0.75 4.32 3.78 1vm6A1 LYS 131 HB2 -0.63 -0.05 0.07 -0.04 1.87 1.22 1vm6A1 LYS 131 HB3 -0.24 0.12 0.02 -0.04 1.79 1.65 1vm6A1 LYS 131 HG2 -0.19 0.11 -0.14 -0.04 1.46 1.20 1vm6A1 LYS 131 HG3 -0.16 -0.12 0.08 -0.04 1.46 1.23 1vm6A1 LYS 131 HD2 -0.38 -0.01 0.06 -0.04 1.69 1.32 1vm6A1 LYS 131 HD3 -0.50 0.04 0.01 -0.04 1.68 1.18 1vm6A1 LYS 131 HE2 -0.71 -0.11 0.08 -0.04 2.99 2.21 1vm6A1 LYS 131 HE3 -0.33 0.21 0.04 -0.04 2.99 2.87 1vm6A1 LYS 132 H -0.02 0.00 0.23 -0.55 8.42 8.07 1vm6A1 LYS 132 HA -0.01 0.19 0.37 -0.75 4.32 4.12 1vm6A1 LYS 132 HB2 -0.02 -0.10 0.15 -0.04 1.87 1.86 1vm6A1 LYS 132 HB3 -0.02 0.01 0.07 -0.04 1.79 1.81 1vm6A1 LYS 132 HG2 0.02 0.07 0.05 -0.04 1.46 1.56 1vm6A1 LYS 132 HG3 0.03 0.06 0.14 -0.04 1.46 1.65 1vm6A1 LYS 132 HD2 -0.00 -0.06 0.07 -0.04 1.69 1.66 1vm6A1 LYS 132 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.68 1vm6A1 LYS 132 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 1vm6A1 LYS 132 HE3 0.01 0.06 0.04 -0.04 2.99 3.06 1vm6A1 ASP 133 H -0.09 -0.03 -0.09 -0.55 8.40 7.64 1vm6A1 ASP 133 HA -0.06 0.22 0.76 -0.75 4.63 4.79 1vm6A1 ASP 133 HB2 -0.11 0.10 -0.08 -0.04 2.71 2.59 1vm6A1 ASP 133 HB3 -0.09 0.01 -0.05 -0.04 2.70 2.53 1vm6A1 ALA 134 H -0.05 0.31 0.13 -0.55 8.40 8.25 1vm6A1 ALA 134 HA -0.06 -0.11 0.34 -0.75 4.34 3.76 1vm6A1 ALA 134 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.33 1vm6A1 PRO 135 HA -0.02 0.05 0.30 -0.51 4.44 4.26 1vm6A1 PRO 135 HB2 0.01 -0.01 -0.06 -0.04 2.28 2.19 1vm6A1 PRO 135 HB3 -0.01 0.06 0.01 -0.04 2.02 2.05 1vm6A1 PRO 135 HG2 -0.01 0.00 -0.03 -0.04 2.03 1.95 1vm6A1 PRO 135 HG3 -0.02 0.09 0.05 -0.04 2.03 2.11 1vm6A1 PRO 135 HD2 -0.02 0.08 0.25 -0.04 3.68 3.95 1vm6A1 PRO 135 HD3 -0.02 0.15 0.25 -0.04 3.65 3.98 1vm6A1 SER 136 H 0.01 0.11 0.07 -0.55 8.46 8.11 1vm6A1 SER 136 HA -0.16 0.17 0.43 -0.75 4.49 4.18 1vm6A1 SER 136 HB2 -0.05 -0.04 0.14 -0.04 3.95 3.95 1vm6A1 SER 136 HB3 -0.16 0.17 0.12 -0.04 3.93 4.01 1vm6A1 GLY 137 H -0.22 0.19 0.20 -0.55 8.43 8.06 1vm6A1 GLY 137 HA2 -0.14 0.14 0.49 -0.51 4.01 3.99 1vm6A1 GLY 137 HA3 -0.46 0.08 0.40 -0.51 4.01 3.51 1vm6A1 THR 138 H -0.02 0.11 -0.14 -0.55 8.28 7.68 1vm6A1 THR 138 HA -0.05 0.07 0.34 -0.75 4.39 4.00 1vm6A1 THR 138 HB -0.20 -0.02 0.02 -0.04 4.32 4.08 1vm6A1 THR 138 HG23 -0.56 0.02 -0.15 -0.04 1.22 0.49 1vm6A1 ALA 139 H 0.11 0.05 -0.35 -0.55 8.40 7.67 1vm6A1 ALA 139 HA 0.09 0.07 0.36 -0.75 4.34 4.11 1vm6A1 ALA 139 HB3 0.14 0.06 -0.00 -0.04 1.41 1.56 1vm6A1 ILE 140 H 0.04 0.41 -0.25 -0.55 8.25 7.89 1vm6A1 ILE 140 HA 0.02 0.09 0.48 -0.75 4.18 4.01 1vm6A1 ILE 140 HB 0.10 0.06 0.14 -0.04 1.89 2.14 1vm6A1 ILE 140 HG12 0.02 0.02 -0.02 -0.04 1.49 1.47 1vm6A1 ILE 140 HG13 0.02 0.02 -0.08 -0.04 1.21 1.13 1vm6A1 ILE 140 HG23 0.08 -0.00 -0.14 -0.04 0.93 0.83 1vm6A1 ILE 140 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 1vm6A1 LEU 141 H 0.05 0.50 -0.14 -0.55 8.37 8.24 1vm6A1 LEU 141 HA -0.00 0.05 0.46 -0.75 4.35 4.10 1vm6A1 LEU 141 HB2 0.04 -0.01 0.09 -0.04 1.64 1.72 1vm6A1 LEU 141 HB3 -0.02 0.13 0.17 -0.04 1.64 1.88 1vm6A1 LEU 141 HG -0.03 0.05 -0.17 -0.04 1.64 1.44 1vm6A1 LEU 141 HD13 -0.07 -0.00 0.02 -0.04 0.93 0.83 1vm6A1 LEU 141 HD23 -0.04 -0.05 -0.07 -0.04 0.89 0.69 1vm6A1 LEU 142 H -0.02 0.55 -0.17 -0.55 8.37 8.18 1vm6A1 LEU 142 HA 0.00 0.01 0.37 -0.75 4.35 3.98 1vm6A1 LEU 142 HB2 0.01 0.11 0.09 -0.04 1.64 1.81 1vm6A1 LEU 142 HB3 0.02 0.01 -0.07 -0.04 1.64 1.56 1vm6A1 LEU 142 HG -0.08 0.16 0.02 -0.04 1.64 1.70 1vm6A1 LEU 142 HD13 -0.01 -0.04 -0.16 -0.04 0.93 0.68 1vm6A1 LEU 142 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 1vm6A1 GLU 143 H 0.01 0.48 -0.17 -0.55 8.60 8.37 1vm6A1 GLU 143 HA -0.00 0.06 0.40 -0.75 4.29 4.00 1vm6A1 GLU 143 HB2 0.00 0.03 0.13 -0.04 2.09 2.21 1vm6A1 GLU 143 HB3 0.01 0.06 0.12 -0.04 1.99 2.13 1vm6A1 GLU 143 HG2 -0.00 0.11 -0.12 -0.04 2.34 2.28 1vm6A1 GLU 143 HG3 -0.01 0.00 0.14 -0.04 2.34 2.43 1vm6A1 SER 144 H 0.00 0.40 -0.33 -0.55 8.46 7.98 1vm6A1 SER 144 HA -0.00 0.03 0.41 -0.75 4.49 4.18 1vm6A1 SER 144 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 1vm6A1 SER 144 HB3 -0.01 0.14 0.18 -0.04 3.93 4.20 1vm6A1 ALA 145 H 0.00 0.40 -0.11 -0.55 8.40 8.15 1vm6A1 ALA 145 HA 0.01 0.01 0.49 -0.75 4.34 4.10 1vm6A1 ALA 145 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 1vm6A1 LEU 146 H 0.02 0.38 -0.34 -0.55 8.37 7.88 1vm6A1 LEU 146 HA 0.06 0.08 0.49 -0.75 4.35 4.23 1vm6A1 LEU 146 HB2 0.01 0.16 0.09 -0.04 1.64 1.86 1vm6A1 LEU 146 HB3 0.03 -0.02 0.04 -0.04 1.64 1.65 1vm6A1 LEU 146 HG 0.04 0.10 -0.06 -0.04 1.64 1.68 1vm6A1 LEU 146 HD13 -0.05 -0.05 -0.16 -0.04 0.93 0.64 1vm6A1 LEU 146 HD23 0.14 0.00 -0.09 -0.04 0.89 0.90 1vm6A1 GLY 147 H 0.01 0.30 -0.47 -0.55 8.43 7.72 1vm6A1 GLY 147 HA2 0.01 -0.01 0.28 -0.51 4.01 3.78 1vm6A1 GLY 147 HA3 0.01 0.03 0.22 -0.51 4.01 3.76 1vm6A1 LYS 148 H 0.01 0.35 -0.29 -0.55 8.42 7.93 1vm6A1 LYS 148 HA 0.01 -0.01 0.41 -0.75 4.32 3.97 1vm6A1 LYS 148 HB2 0.01 -0.09 0.12 -0.04 1.87 1.87 1vm6A1 LYS 148 HB3 0.02 0.15 -0.08 -0.04 1.79 1.83 1vm6A1 LYS 148 HG2 0.02 0.07 -0.26 -0.04 1.46 1.26 1vm6A1 LYS 148 HG3 0.01 0.06 -0.36 -0.04 1.46 1.13 1vm6A1 LYS 148 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.61 1vm6A1 LYS 148 HD3 0.03 0.01 -0.06 -0.04 1.68 1.63 1vm6A1 LYS 148 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 1vm6A1 LYS 148 HE3 0.04 -0.06 -0.01 -0.04 2.99 2.92 1vm6A1 SER 149 H 0.00 0.10 0.11 -0.55 8.46 8.13 1vm6A1 SER 149 HA -0.01 0.01 0.53 -0.75 4.49 4.27 1vm6A1 SER 149 HB2 -0.00 -0.02 0.11 -0.04 3.95 3.99 1vm6A1 SER 149 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 1vm6A1 VAL 150 H -0.02 0.18 0.21 -0.55 8.24 8.06 1vm6A1 VAL 150 HA -0.02 0.23 0.77 -0.75 4.13 4.34 1vm6A1 VAL 150 HB -0.03 -0.12 -0.00 -0.04 2.12 1.92 1vm6A1 VAL 150 HG13 -0.06 0.12 -0.17 -0.04 0.97 0.82 1vm6A1 VAL 150 HG23 -0.02 0.06 -0.37 -0.04 0.95 0.58 1vm6A1 PRO 151 HA -0.13 0.01 0.65 -0.51 4.44 4.46 1vm6A1 PRO 151 HB2 -0.07 -0.04 0.16 -0.04 2.28 2.29 1vm6A1 PRO 151 HB3 -0.13 0.03 0.10 -0.04 2.02 1.98 1vm6A1 PRO 151 HG2 0.01 0.05 0.12 -0.04 2.03 2.17 1vm6A1 PRO 151 HG3 -0.02 0.03 0.09 -0.04 2.03 2.09 1vm6A1 PRO 151 HD2 -0.02 0.34 0.41 -0.04 3.68 4.37 1vm6A1 PRO 151 HD3 -0.02 0.17 0.22 -0.04 3.65 3.98 1vm6A1 ILE 152 H -0.18 0.19 0.26 -0.55 8.25 7.96 1vm6A1 ILE 152 HA -0.14 0.23 0.97 -0.75 4.18 4.49 1vm6A1 ILE 152 HB -0.07 -0.01 0.14 -0.04 1.89 1.91 1vm6A1 ILE 152 HG12 -0.02 -0.01 -0.06 -0.04 1.49 1.36 1vm6A1 ILE 152 HG13 -0.05 0.20 -0.22 -0.04 1.21 1.10 1vm6A1 ILE 152 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.69 1vm6A1 ILE 152 HD13 -0.00 -0.03 -0.13 -0.04 0.88 0.68 1vm6A1 HIS 153 H -0.04 0.73 0.35 -0.55 8.41 8.91 1vm6A1 HIS 153 HA 0.00 0.13 0.89 -0.75 4.63 4.90 1vm6A1 HIS 153 HB2 -0.00 -0.04 0.26 -0.04 3.26 3.44 1vm6A1 HIS 153 HB3 -0.00 0.00 0.03 -0.04 3.20 3.19 1vm6A1 HIS 153 HD2 -0.00 0.05 -0.12 -0.04 6.97 6.85 1vm6A1 HIS 153 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.66 1vm6A1 SER 154 H 0.06 0.24 0.15 -0.55 8.46 8.36 1vm6A1 SER 154 HA 0.04 0.27 1.02 -0.75 4.49 5.06 1vm6A1 SER 154 HB2 0.01 0.05 0.14 -0.04 3.95 4.10 1vm6A1 SER 154 HB3 0.01 0.04 -0.02 -0.04 3.93 3.91 1vm6A1 LEU 155 H 0.01 0.69 0.46 -0.55 8.37 8.98 1vm6A1 LEU 155 HA -0.00 0.15 0.85 -0.75 4.35 4.59 1vm6A1 LEU 155 HB2 -0.01 -0.02 0.18 -0.04 1.64 1.75 1vm6A1 LEU 155 HB3 -0.02 -0.03 -0.02 -0.04 1.64 1.54 1vm6A1 LEU 155 HG -0.01 0.04 -0.02 -0.04 1.64 1.61 1vm6A1 LEU 155 HD13 0.01 -0.02 -0.21 -0.04 0.93 0.67 1vm6A1 LEU 155 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1vm6A1 ARG 156 H -0.02 0.21 0.07 -0.55 8.46 8.16 1vm6A1 ARG 156 HA -0.04 0.35 0.84 -0.75 4.34 4.73 1vm6A1 ARG 156 HB2 -0.04 -0.03 0.16 -0.04 1.90 1.94 1vm6A1 ARG 156 HB3 -0.08 0.06 0.00 -0.04 1.80 1.75 1vm6A1 ARG 156 HG2 -0.03 -0.10 -0.51 -0.04 1.67 1.00 1vm6A1 ARG 156 HG3 -0.04 0.05 -0.12 -0.04 1.67 1.51 1vm6A1 ARG 156 HD2 -0.11 0.09 -0.11 -0.04 3.22 3.06 1vm6A1 ARG 156 HD3 -0.06 0.04 -0.06 -0.04 3.22 3.10 1vm6A1 VAL 157 H -0.04 0.69 0.08 -0.55 8.24 8.42 1vm6A1 VAL 157 HA -0.06 0.14 0.86 -0.75 4.13 4.32 1vm6A1 VAL 157 HB -0.03 -0.01 -0.04 -0.04 2.12 2.00 1vm6A1 VAL 157 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 1vm6A1 VAL 157 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.67 1vm6A1 GLY 158 H -0.08 0.21 0.18 -0.55 8.43 8.20 1vm6A1 GLY 158 HA2 -0.07 0.10 0.38 -0.51 4.01 3.92 1vm6A1 GLY 158 HA3 -0.03 0.02 0.31 -0.51 4.01 3.80 1vm6A1 GLY 159 H 0.01 0.16 0.16 -0.55 8.43 8.21 1vm6A1 GLY 159 HA2 0.08 0.12 0.85 -0.51 4.01 4.55 1vm6A1 GLY 159 HA3 0.04 0.04 0.36 -0.51 4.01 3.94 1vm6A1 VAL 160 H 0.05 0.34 -0.10 -0.55 8.24 7.98 1vm6A1 VAL 160 HA 0.03 0.11 0.29 -0.75 4.13 3.81 1vm6A1 VAL 160 HB 0.01 -0.05 -0.21 -0.04 2.12 1.83 1vm6A1 VAL 160 HG13 -0.06 -0.02 -0.16 -0.04 0.97 0.69 1vm6A1 VAL 160 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.87 1vm6A1 PRO 161 HA 0.21 0.01 0.56 -0.51 4.44 4.71 1vm6A1 PRO 161 HB2 0.09 0.15 -0.11 -0.04 2.28 2.38 1vm6A1 PRO 161 HB3 0.13 -0.18 -0.11 -0.04 2.02 1.82 1vm6A1 PRO 161 HG2 0.01 0.30 -0.08 -0.04 2.03 2.22 1vm6A1 PRO 161 HG3 0.04 -0.04 0.11 -0.04 2.03 2.10 1vm6A1 PRO 161 HD2 0.02 0.09 0.22 -0.04 3.68 3.96 1vm6A1 PRO 161 HD3 0.03 0.22 0.26 -0.04 3.65 4.12 1vm6A1 GLY 162 H 0.01 0.14 -0.16 -0.55 8.43 7.88 1vm6A1 GLY 162 HA2 -0.69 0.22 0.45 -0.51 4.01 3.48 1vm6A1 GLY 162 HA3 0.09 0.01 0.66 -0.51 4.01 4.25 1vm6A1 ASP 163 H -0.38 0.69 0.40 -0.55 8.40 8.56 1vm6A1 ASP 163 HA 0.01 0.29 1.16 -0.75 4.63 5.34 1vm6A1 ASP 163 HB2 -0.12 -0.07 0.15 -0.04 2.71 2.63 1vm6A1 ASP 163 HB3 -0.05 0.08 0.06 -0.04 2.70 2.75 1vm6A1 HIS 164 H 0.17 0.65 0.38 -0.55 8.41 9.08 1vm6A1 HIS 164 HA 0.06 0.24 0.95 -0.75 4.63 5.13 1vm6A1 HIS 164 HB2 0.13 -0.06 0.07 -0.04 3.26 3.37 1vm6A1 HIS 164 HB3 0.08 0.07 -0.04 -0.04 3.20 3.27 1vm6A1 HIS 164 HD2 0.09 0.05 -0.07 -0.04 6.97 6.99 1vm6A1 HIS 164 HE1 0.33 -0.00 -0.10 -0.04 7.75 7.94 1vm6A1 VAL 165 H 0.09 0.70 0.37 -0.55 8.24 8.85 1vm6A1 VAL 165 HA 0.10 0.26 1.07 -0.75 4.13 4.80 1vm6A1 VAL 165 HB 0.05 -0.08 0.15 -0.04 2.12 2.20 1vm6A1 VAL 165 HG13 0.06 0.00 -0.23 -0.04 0.97 0.76 1vm6A1 VAL 165 HG23 0.03 0.00 -0.15 -0.04 0.95 0.79 1vm6A1 VAL 166 H 0.10 0.72 0.31 -0.55 8.24 8.82 1vm6A1 VAL 166 HA -0.02 0.24 1.06 -0.75 4.13 4.66 1vm6A1 VAL 166 HB 0.13 -0.06 0.17 -0.04 2.12 2.33 1vm6A1 VAL 166 HG13 -0.29 0.03 -0.13 -0.04 0.97 0.54 1vm6A1 VAL 166 HG23 0.06 -0.01 -0.11 -0.04 0.95 0.85 1vm6A1 VAL 167 H -0.07 0.76 0.34 -0.55 8.24 8.72 1vm6A1 VAL 167 HA 0.11 0.20 1.03 -0.75 4.13 4.72 1vm6A1 VAL 167 HB 0.02 -0.05 0.11 -0.04 2.12 2.17 1vm6A1 VAL 167 HG13 0.08 0.00 -0.18 -0.04 0.97 0.83 1vm6A1 VAL 167 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.80 1vm6A1 PHE 168 H 0.38 0.77 0.41 -0.55 8.34 9.36 1vm6A1 PHE 168 HA 0.20 0.42 1.02 -0.75 4.62 5.50 1vm6A1 PHE 168 HB2 0.20 -0.12 0.16 -0.04 3.15 3.35 1vm6A1 PHE 168 HB3 0.38 0.02 -0.06 -0.04 3.06 3.36 1vm6A1 PHE 168 HD2 0.06 0.10 -0.12 -0.04 7.28 7.27 1vm6A1 PHE 168 HE2 0.00 0.01 -0.12 -0.04 7.38 7.23 1vm6A1 PHE 168 HZ -0.00 0.00 -0.11 -0.04 7.32 7.17 1vm6A1 GLY 169 H 0.35 0.71 0.29 -0.55 8.43 9.24 1vm6A1 GLY 169 HA2 0.12 0.16 1.14 -0.51 4.01 4.93 1vm6A1 GLY 169 HA3 0.07 -0.01 0.29 -0.51 4.01 3.86 1vm6A1 ASN 170 H -0.51 0.77 0.39 -0.55 8.53 8.64 1vm6A1 ASN 170 HA -0.45 0.19 0.83 -0.75 4.76 4.57 1vm6A1 ASN 170 HB2 -2.55 0.05 0.01 -0.04 2.88 0.35 1vm6A1 ASN 170 HB3 -0.85 -0.21 0.02 -0.04 2.79 1.71 1vm6A1 ASN 170 HD21 -0.27 0.04 -0.00 -0.04 7.03 6.76 1vm6A1 ASN 170 HD22 -0.74 0.01 -0.03 -0.04 7.74 6.93 1vm6A1 ILE 171 H -0.26 0.17 0.17 -0.55 8.25 7.78 1vm6A1 ILE 171 HA -0.11 0.10 0.35 -0.75 4.18 3.76 1vm6A1 ILE 171 HB -0.12 -0.03 0.15 -0.04 1.89 1.85 1vm6A1 ILE 171 HG12 -0.11 -0.02 0.13 -0.04 1.49 1.45 1vm6A1 ILE 171 HG13 -0.07 0.02 0.07 -0.04 1.21 1.19 1vm6A1 ILE 171 HG23 -0.06 0.01 -0.03 -0.04 0.93 0.80 1vm6A1 ILE 171 HD13 -0.06 0.01 0.01 -0.04 0.88 0.80 1vm6A1 GLY 172 H -0.23 -0.01 -0.19 -0.55 8.43 7.46 1vm6A1 GLY 172 HA2 -0.08 0.19 0.65 -0.51 4.01 4.27 1vm6A1 GLY 172 HA3 -0.09 -0.02 0.25 -0.51 4.01 3.64 1vm6A1 GLU 173 H -0.27 0.24 -0.14 -0.55 8.60 7.89 1vm6A1 GLU 173 HA -0.03 0.13 0.66 -0.75 4.29 4.30 1vm6A1 GLU 173 HB2 0.14 0.06 -0.04 -0.04 2.09 2.21 1vm6A1 GLU 173 HB3 0.03 0.12 0.02 -0.04 1.99 2.12 1vm6A1 GLU 173 HG2 -0.08 -0.08 -0.43 -0.04 2.34 1.70 1vm6A1 GLU 173 HG3 -0.35 -0.06 -0.13 -0.04 2.34 1.75 1vm6A1 THR 174 H 0.10 0.24 0.22 -0.55 8.28 8.29 1vm6A1 THR 174 HA 0.25 0.28 1.00 -0.75 4.39 5.16 1vm6A1 THR 174 HB 0.08 -0.05 0.06 -0.04 4.32 4.37 1vm6A1 THR 174 HG23 0.13 0.01 -0.14 -0.04 1.22 1.17 1vm6A1 ILE 175 H 0.41 0.79 0.36 -0.55 8.25 9.26 1vm6A1 ILE 175 HA 0.17 0.10 0.74 -0.75 4.18 4.43 1vm6A1 ILE 175 HB 0.18 0.01 0.09 -0.04 1.89 2.13 1vm6A1 ILE 175 HG12 0.09 0.02 0.05 -0.04 1.49 1.61 1vm6A1 ILE 175 HG13 0.33 -0.02 -0.46 -0.04 1.21 1.02 1vm6A1 ILE 175 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.74 1vm6A1 ILE 175 HD13 -0.30 -0.00 -0.09 -0.04 0.88 0.45 1vm6A1 GLU 176 H 0.12 0.21 0.14 -0.55 8.60 8.53 1vm6A1 GLU 176 HA 0.17 0.39 1.05 -0.75 4.29 5.14 1vm6A1 GLU 176 HB2 0.08 -0.02 0.09 -0.04 2.09 2.20 1vm6A1 GLU 176 HB3 0.08 -0.03 -0.06 -0.04 1.99 1.95 1vm6A1 GLU 176 HG2 0.10 0.06 -0.08 -0.04 2.34 2.38 1vm6A1 GLU 176 HG3 0.10 -0.04 -0.26 -0.04 2.34 2.10 1vm6A1 ILE 177 H 0.16 0.72 0.27 -0.55 8.25 8.85 1vm6A1 ILE 177 HA 0.09 0.15 0.88 -0.75 4.18 4.54 1vm6A1 ILE 177 HB 0.17 -0.06 0.21 -0.04 1.89 2.17 1vm6A1 ILE 177 HG12 0.25 0.03 -0.19 -0.04 1.49 1.54 1vm6A1 ILE 177 HG13 0.21 0.02 -0.07 -0.04 1.21 1.33 1vm6A1 ILE 177 HG23 0.09 -0.00 -0.09 -0.04 0.93 0.89 1vm6A1 ILE 177 HD13 0.04 0.04 -0.11 -0.04 0.88 0.81 1vm6A1 LYS 178 H 0.07 0.24 0.11 -0.55 8.42 8.29 1vm6A1 LYS 178 HA 0.11 0.33 1.17 -0.75 4.32 5.18 1vm6A1 LYS 178 HB2 0.06 -0.03 -0.10 -0.04 1.87 1.76 1vm6A1 LYS 178 HB3 0.04 -0.00 0.05 -0.04 1.79 1.84 1vm6A1 LYS 178 HG2 0.03 -0.02 -0.27 -0.04 1.46 1.16 1vm6A1 LYS 178 HG3 0.05 0.02 -0.08 -0.04 1.46 1.40 1vm6A1 LYS 178 HD2 0.02 0.00 -0.09 -0.04 1.69 1.58 1vm6A1 LYS 178 HD3 0.01 0.00 -0.09 -0.04 1.68 1.56 1vm6A1 LYS 178 HE2 -0.01 -0.02 -0.17 -0.04 2.99 2.75 1vm6A1 LYS 178 HE3 -0.01 -0.02 -0.10 -0.04 2.99 2.83 1vm6A1 HIS 179 H 0.19 0.76 0.41 -0.55 8.41 9.22 1vm6A1 HIS 179 HA 0.04 0.17 0.85 -0.75 4.63 4.94 1vm6A1 HIS 179 HB2 0.06 0.08 -0.10 -0.04 3.26 3.26 1vm6A1 HIS 179 HB3 0.12 -0.02 0.07 -0.04 3.20 3.32 1vm6A1 HIS 179 HD2 0.03 0.09 -0.05 -0.04 6.97 7.00 1vm6A1 HIS 179 HE1 0.12 -0.04 -0.18 -0.04 7.75 7.61 1vm6A1 ARG 180 H -0.49 0.25 0.12 -0.55 8.46 7.78 1vm6A1 ARG 180 HA -0.09 0.21 0.93 -0.75 4.34 4.64 1vm6A1 ARG 180 HB2 -0.07 0.04 -0.05 -0.04 1.90 1.78 1vm6A1 ARG 180 HB3 -0.13 -0.00 0.05 -0.04 1.80 1.68 1vm6A1 ARG 180 HG2 -0.10 -0.09 -0.36 -0.04 1.67 1.08 1vm6A1 ARG 180 HG3 -0.07 0.11 -0.23 -0.04 1.67 1.44 1vm6A1 ARG 180 HD2 -0.05 0.00 -0.06 -0.04 3.22 3.07 1vm6A1 ARG 180 HD3 -0.04 0.01 -0.08 -0.04 3.22 3.07 1vm6A1 ALA 181 H 0.01 0.71 0.21 -0.55 8.40 8.78 1vm6A1 ALA 181 HA -0.10 0.01 0.81 -0.75 4.34 4.31 1vm6A1 ALA 181 HB3 0.04 -0.00 0.02 -0.04 1.41 1.43 1vm6A1 ILE 182 H -0.10 0.14 0.13 -0.55 8.25 7.87 1vm6A1 ILE 182 HA -0.05 0.14 0.54 -0.75 4.18 4.06 1vm6A1 ILE 182 HB -0.06 -0.06 0.16 -0.04 1.89 1.88 1vm6A1 ILE 182 HG12 -0.05 0.03 0.01 -0.04 1.49 1.44 1vm6A1 ILE 182 HG13 -0.08 0.03 -0.00 -0.04 1.21 1.12 1vm6A1 ILE 182 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.80 1vm6A1 ILE 182 HD13 -0.04 0.01 0.03 -0.04 0.88 0.84 1vm6A1 SER 183 H -0.11 0.10 0.10 -0.55 8.46 8.01 1vm6A1 SER 183 HA -0.02 0.28 0.56 -0.75 4.49 4.55 1vm6A1 SER 183 HB2 -0.03 -0.02 0.20 -0.04 3.95 4.06 1vm6A1 SER 183 HB3 -0.03 0.19 -0.02 -0.04 3.93 4.03 1vm6A1 ARG 184 H 0.01 0.28 0.16 -0.55 8.46 8.35 1vm6A1 ARG 184 HA 0.07 0.11 0.55 -0.75 4.34 4.31 1vm6A1 ARG 184 HB2 0.05 0.06 0.13 -0.04 1.90 2.10 1vm6A1 ARG 184 HB3 0.11 0.02 -0.01 -0.04 1.80 1.87 1vm6A1 ARG 184 HG2 0.38 -0.01 0.08 -0.04 1.67 2.08 1vm6A1 ARG 184 HG3 0.18 0.05 0.08 -0.04 1.67 1.94 1vm6A1 ARG 184 HD2 0.06 -0.01 -0.14 -0.04 3.22 3.09 1vm6A1 ARG 184 HD3 0.08 -0.01 0.00 -0.04 3.22 3.26 1vm6A1 THR 185 H -0.04 0.11 -0.25 -0.55 8.28 7.55 1vm6A1 THR 185 HA -0.02 0.10 0.40 -0.75 4.39 4.12 1vm6A1 THR 185 HB -0.05 -0.00 0.01 -0.04 4.32 4.24 1vm6A1 THR 185 HG23 -0.02 0.04 -0.04 -0.04 1.22 1.16 1vm6A1 VAL 186 H -0.20 0.26 -0.38 -0.55 8.24 7.37 1vm6A1 VAL 186 HA -0.06 0.12 0.30 -0.75 4.13 3.73 1vm6A1 VAL 186 HB -0.17 -0.02 0.15 -0.04 2.12 2.04 1vm6A1 VAL 186 HG13 -0.62 0.05 -0.00 -0.04 0.97 0.36 1vm6A1 VAL 186 HG23 -0.02 0.01 0.08 -0.04 0.95 0.98 1vm6A1 PHE 187 H -0.28 0.30 -0.30 -0.55 8.34 7.51 1vm6A1 PHE 187 HA 0.12 0.07 0.39 -0.75 4.62 4.45 1vm6A1 PHE 187 HB2 -0.02 0.13 0.04 -0.04 3.15 3.26 1vm6A1 PHE 187 HB3 0.18 -0.03 0.02 -0.04 3.06 3.18 1vm6A1 PHE 187 HD2 0.12 -0.06 0.01 -0.04 7.28 7.31 1vm6A1 PHE 187 HE2 0.16 0.01 -0.02 -0.04 7.38 7.48 1vm6A1 PHE 187 HZ 0.20 0.07 -0.05 -0.04 7.32 7.50 1vm6A1 ALA 188 H 0.03 0.30 -0.12 -0.55 8.40 8.06 1vm6A1 ALA 188 HA -0.13 0.04 0.52 -0.75 4.34 4.01 1vm6A1 ALA 188 HB3 -0.02 0.04 -0.04 -0.04 1.41 1.35 1vm6A1 ILE 189 H 0.01 0.54 -0.09 -0.55 8.25 8.17 1vm6A1 ILE 189 HA -0.02 0.09 0.49 -0.75 4.18 3.99 1vm6A1 ILE 189 HB 0.02 0.03 0.11 -0.04 1.89 2.01 1vm6A1 ILE 189 HG12 -0.01 0.06 0.01 -0.04 1.49 1.50 1vm6A1 ILE 189 HG13 -0.01 -0.02 0.01 -0.04 1.21 1.15 1vm6A1 ILE 189 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 1vm6A1 ILE 189 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.71 1vm6A1 GLY 190 H 0.09 0.36 -0.17 -0.55 8.43 8.16 1vm6A1 GLY 190 HA2 0.31 0.03 0.49 -0.51 4.01 4.33 1vm6A1 GLY 190 HA3 0.16 0.29 0.41 -0.51 4.01 4.35 1vm6A1 ALA 191 H -0.14 0.46 -0.21 -0.55 8.40 7.96 1vm6A1 ALA 191 HA -0.55 -0.00 0.36 -0.75 4.34 3.39 1vm6A1 ALA 191 HB3 -0.19 0.00 0.05 -0.04 1.41 1.24 1vm6A1 LEU 192 H -0.00 0.46 -0.26 -0.55 8.37 8.02 1vm6A1 LEU 192 HA -0.32 0.02 0.47 -0.75 4.35 3.77 1vm6A1 LEU 192 HB2 -0.57 -0.03 0.03 -0.04 1.64 1.03 1vm6A1 LEU 192 HB3 -0.18 0.09 0.12 -0.04 1.64 1.64 1vm6A1 LEU 192 HG -0.26 0.01 -0.25 -0.04 1.64 1.11 1vm6A1 LEU 192 HD13 -1.01 -0.01 -0.05 -0.04 0.93 -0.17 1vm6A1 LEU 192 HD23 -0.20 0.01 -0.08 -0.04 0.89 0.57 1vm6A1 LYS 193 H 0.04 0.53 -0.09 -0.55 8.42 8.34 1vm6A1 LYS 193 HA 0.04 0.05 0.42 -0.75 4.32 4.08 1vm6A1 LYS 193 HB2 0.25 0.06 0.16 -0.04 1.87 2.29 1vm6A1 LYS 193 HB3 0.10 0.02 -0.03 -0.04 1.79 1.84 1vm6A1 LYS 193 HG2 0.05 0.02 0.02 -0.04 1.46 1.50 1vm6A1 LYS 193 HG3 0.06 0.08 0.05 -0.04 1.46 1.61 1vm6A1 LYS 193 HD2 0.15 -0.08 -0.04 -0.04 1.69 1.67 1vm6A1 LYS 193 HD3 0.06 0.05 -0.04 -0.04 1.68 1.71 1vm6A1 LYS 193 HE2 0.04 0.05 -0.02 -0.04 2.99 3.02 1vm6A1 LYS 193 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1vm6A1 ALA 194 H 0.17 0.53 -0.23 -0.55 8.40 8.32 1vm6A1 ALA 194 HA 0.18 0.02 0.32 -0.75 4.34 4.10 1vm6A1 ALA 194 HB3 0.27 0.00 0.04 -0.04 1.41 1.68 1vm6A1 ALA 195 H 0.08 0.49 -0.19 -0.55 8.40 8.24 1vm6A1 ALA 195 HA 0.09 -0.01 0.31 -0.75 4.34 3.97 1vm6A1 ALA 195 HB3 0.09 0.00 0.01 -0.04 1.41 1.47 1vm6A1 GLU 196 H -0.00 0.54 -0.17 -0.55 8.60 8.42 1vm6A1 GLU 196 HA -0.03 0.06 0.56 -0.75 4.29 4.13 1vm6A1 GLU 196 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 1vm6A1 GLU 196 HB3 0.02 -0.00 -0.00 -0.04 1.99 1.96 1vm6A1 GLU 196 HG2 -0.05 0.03 -0.02 -0.04 2.34 2.26 1vm6A1 GLU 196 HG3 -0.16 -0.05 -0.04 -0.04 2.34 2.04 1vm6A1 PHE 197 H 0.19 0.50 -0.14 -0.55 8.34 8.34 1vm6A1 PHE 197 HA -0.04 0.02 0.44 -0.75 4.62 4.29 1vm6A1 PHE 197 HB2 -0.06 0.02 0.12 -0.04 3.15 3.19 1vm6A1 PHE 197 HB3 -0.03 0.12 0.19 -0.04 3.06 3.30 1vm6A1 PHE 197 HD2 -0.17 0.05 -0.08 -0.04 7.28 7.03 1vm6A1 PHE 197 HE2 -0.43 0.00 -0.11 -0.04 7.38 6.80 1vm6A1 PHE 197 HZ -0.02 -0.07 -0.15 -0.04 7.32 7.04 1vm6A1 LEU 198 H 0.15 0.41 -0.24 -0.55 8.37 8.14 1vm6A1 LEU 198 HA -0.20 -0.03 0.12 -0.75 4.35 3.48 1vm6A1 LEU 198 HB2 0.05 0.11 0.02 -0.04 1.64 1.78 1vm6A1 LEU 198 HB3 0.02 -0.04 -0.11 -0.04 1.64 1.46 1vm6A1 LEU 198 HG 0.19 0.18 -0.08 -0.04 1.64 1.89 1vm6A1 LEU 198 HD13 0.11 -0.03 -0.24 -0.04 0.93 0.72 1vm6A1 LEU 198 HD23 0.09 -0.03 -0.27 -0.04 0.89 0.64 1vm6A1 VAL 199 H -0.04 0.26 -0.43 -0.55 8.24 7.48 1vm6A1 VAL 199 HA -0.03 -0.05 0.43 -0.75 4.13 3.73 1vm6A1 VAL 199 HB -0.04 0.19 0.13 -0.04 2.12 2.36 1vm6A1 VAL 199 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 1vm6A1 VAL 199 HG23 -0.03 0.05 0.05 -0.04 0.95 0.98 1vm6A1 GLY 200 H -0.03 0.12 0.26 -0.55 8.43 8.24 1vm6A1 GLY 200 HA2 -0.03 -0.04 0.38 -0.51 4.01 3.81 1vm6A1 GLY 200 HA3 -0.05 0.04 0.48 -0.51 4.01 3.97 1vm6A1 LYS 201 H -0.12 0.52 -0.30 -0.55 8.42 7.97 1vm6A1 LYS 201 HA -0.11 -0.02 0.50 -0.75 4.32 3.95 1vm6A1 LYS 201 HB2 -0.26 0.06 0.06 -0.04 1.87 1.69 1vm6A1 LYS 201 HB3 -0.29 -0.02 0.02 -0.04 1.79 1.46 1vm6A1 LYS 201 HG2 -0.41 0.17 -0.16 -0.04 1.46 1.03 1vm6A1 LYS 201 HG3 -0.84 -0.08 -0.16 -0.04 1.46 0.34 1vm6A1 LYS 201 HD2 -0.81 -0.11 -0.07 -0.04 1.69 0.66 1vm6A1 LYS 201 HD3 -0.26 -0.08 0.00 -0.04 1.68 1.30 1vm6A1 LYS 201 HE2 -0.39 -0.13 -0.03 -0.04 2.99 2.40 1vm6A1 LYS 201 HE3 -0.28 -0.02 -0.05 -0.04 2.99 2.60 1vm6A1 ASP 202 H 0.06 0.01 0.13 -0.55 8.40 8.05 1vm6A1 ASP 202 HA 0.05 0.09 0.53 -0.75 4.63 4.55 1vm6A1 ASP 202 HB2 0.16 -0.07 0.00 -0.04 2.71 2.76 1vm6A1 ASP 202 HB3 0.08 0.12 -0.02 -0.04 2.70 2.84 1vm6A1 PRO 203 HA 0.12 -0.01 -0.17 -0.51 4.44 3.87 1vm6A1 PRO 203 HB2 0.04 -0.02 -0.20 -0.04 2.28 2.06 1vm6A1 PRO 203 HB3 0.05 0.01 -0.57 -0.04 2.02 1.47 1vm6A1 PRO 203 HG2 0.03 0.01 -0.02 -0.04 2.03 2.01 1vm6A1 PRO 203 HG3 0.04 0.16 -0.13 -0.04 2.03 2.06 1vm6A1 PRO 203 HD2 0.05 0.00 0.13 -0.04 3.68 3.82 1vm6A1 PRO 203 HD3 0.05 0.12 0.18 -0.04 3.65 3.96 1vm6A1 GLY 204 H 0.12 0.33 0.28 -0.55 8.43 8.61 1vm6A1 GLY 204 HA2 -0.01 0.02 0.30 -0.51 4.01 3.80 1vm6A1 GLY 204 HA3 -0.11 0.12 0.74 -0.51 4.01 4.25 1vm6A1 MET 205 H -0.10 0.12 0.17 -0.55 8.47 8.11 1vm6A1 MET 205 HA 0.08 0.27 1.07 -0.75 4.52 5.18 1vm6A1 MET 205 HB2 -0.05 -0.04 0.10 -0.04 2.15 2.12 1vm6A1 MET 205 HB3 0.00 -0.04 0.00 -0.04 2.03 1.95 1vm6A1 MET 205 HG2 -0.01 0.01 -0.02 -0.04 2.63 2.58 1vm6A1 MET 205 HG3 -0.02 -0.04 -0.01 -0.04 2.56 2.45 1vm6A1 MET 205 HE3 -0.00 -0.03 -0.07 -0.04 2.10 1.96 1vm6A1 TYR 206 H 0.28 0.69 0.39 -0.55 8.29 9.10 1vm6A1 TYR 206 HA 0.06 0.12 0.92 -0.75 4.56 4.91 1vm6A1 TYR 206 HB2 0.18 0.02 0.04 -0.04 3.06 3.26 1vm6A1 TYR 206 HB3 0.12 -0.03 -0.03 -0.04 2.98 2.99 1vm6A1 TYR 206 HD2 0.23 -0.01 -0.11 -0.04 7.15 7.21 1vm6A1 TYR 206 HE2 0.08 0.09 -0.13 -0.04 6.85 6.85 1vm6A1 SER 207 H 0.04 0.15 0.15 -0.55 8.46 8.26 1vm6A1 SER 207 HA 0.00 0.21 0.75 -0.75 4.49 4.70 1vm6A1 SER 207 HB2 -0.03 -0.02 0.16 -0.04 3.95 4.02 1vm6A1 SER 207 HB3 -0.02 0.15 0.13 -0.04 3.93 4.14 1vm6A1 PHE 208 H 0.05 0.22 0.17 -0.55 8.34 8.23 1vm6A1 PHE 208 HA -0.16 0.17 0.46 -0.75 4.62 4.33 1vm6A1 PHE 208 HB2 -0.27 0.05 0.04 -0.04 3.15 2.93 1vm6A1 PHE 208 HB3 -0.20 -0.03 0.06 -0.04 3.06 2.86 1vm6A1 PHE 208 HD2 -0.01 0.02 -0.07 -0.04 7.28 7.17 1vm6A1 PHE 208 HE2 0.11 0.07 -0.31 -0.04 7.38 7.21 1vm6A1 PHE 208 HZ 0.13 0.01 -0.09 -0.04 7.32 7.33 1vm6A1 GLU 209 H -0.07 0.07 -0.22 -0.55 8.60 7.84 1vm6A1 GLU 209 HA -0.24 0.10 0.42 -0.75 4.29 3.83 1vm6A1 GLU 209 HB2 -0.05 0.04 0.08 -0.04 2.09 2.11 1vm6A1 GLU 209 HB3 -0.06 -0.00 0.05 -0.04 1.99 1.94 1vm6A1 GLU 209 HG2 -0.04 -0.02 -0.17 -0.04 2.34 2.07 1vm6A1 GLU 209 HG3 -0.05 -0.11 0.02 -0.04 2.34 2.15 1vm6A1 GLU 210 H -0.15 0.12 -0.28 -0.55 8.60 7.74 1vm6A1 GLU 210 HA -0.13 0.02 0.49 -0.75 4.29 3.92 1vm6A1 GLU 210 HB2 -0.11 0.22 0.09 -0.04 2.09 2.26 1vm6A1 GLU 210 HB3 0.01 0.11 -0.09 -0.04 1.99 1.98 1vm6A1 GLU 210 HG2 0.06 0.05 0.04 -0.04 2.34 2.45 1vm6A1 GLU 210 HG3 -0.00 -0.14 0.07 -0.04 2.34 2.22 1vm6A1 VAL 211 H -0.55 0.26 -0.23 -0.55 8.24 7.16 1vm6A1 VAL 211 HA -1.59 0.13 0.48 -0.75 4.13 2.41 1vm6A1 VAL 211 HB -0.61 0.08 0.10 -0.04 2.12 1.65 1vm6A1 VAL 211 HG13 -0.18 0.00 -0.29 -0.04 0.97 0.46 1vm6A1 VAL 211 HG23 -0.58 0.02 -0.06 -0.04 0.95 0.29 1vm6A1 ILE 212 H -0.64 0.34 -0.29 -0.55 8.25 7.11 1vm6A1 ILE 212 HA -0.32 0.06 0.31 -0.75 4.18 3.48 1vm6A1 ILE 212 HB -0.31 -0.01 -0.08 -0.04 1.89 1.44 1vm6A1 ILE 212 HG12 -0.47 -0.04 -0.07 -0.04 1.49 0.87 1vm6A1 ILE 212 HG13 -1.24 0.14 -0.03 -0.04 1.21 0.04 1vm6A1 ILE 212 HG23 -0.09 0.02 -0.10 -0.04 0.93 0.72 1vm6A1 ILE 212 HD13 -0.27 -0.05 -0.11 -0.04 0.88 0.42 1vm6A1 PHE 213 H -0.60 0.06 -0.79 -0.55 8.34 6.47 1vm6A1 PHE 213 HA -0.04 -0.08 0.33 -0.75 4.62 4.09 1vm6A1 PHE 213 HB2 -0.01 0.08 0.37 -0.04 3.15 3.54 1vm6A1 PHE 213 HB3 0.00 -0.08 0.08 -0.04 3.06 3.02 1vm6A1 PHE 213 HD2 0.03 -0.02 -0.06 -0.04 7.28 7.19 1vm6A1 PHE 213 HE2 0.11 -0.05 -0.02 -0.04 7.38 7.39 1vm6A1 PHE 213 HZ 0.15 -0.02 -0.01 -0.04 7.32 7.40 1vm6A1 GLY 214 H 0.01 0.11 -0.09 -0.55 8.43 7.91 1vm6A1 GLY 214 HA2 0.02 -0.03 0.13 -0.51 4.01 3.62 1vm6A1 GLY 214 HA3 0.05 0.12 0.21 -0.51 4.01 3.88