============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 1 0.900 39.916 -10.723 13.010 -99.200 -91.000 HIS 2 0.900 41.865 -8.931 6.070 -99.200 -91.000 HIS 3 0.900 45.035 -10.402 13.573 -99.200 -91.000 PHE 7 1.000 37.627 -2.421 20.811 -99.200 -91.000 HIS 8 0.900 30.363 0.459 18.201 -99.200 -91.000 TRP 27 1.040 40.139 -7.449 19.217 -99.200 -91.000 TRP6 27 1.020 41.396 -6.364 17.611 -99.200 -91.000 HIS 44 0.900 33.386 9.737 16.439 -99.200 -91.000 TYR 71 0.840 43.608 24.639 20.822 -99.200 -91.000 TRP 73 1.040 32.008 25.461 23.039 -99.200 -91.000 TRP6 73 1.020 32.714 23.294 22.470 -99.200 -91.000 HIS 74 0.900 32.086 33.684 22.004 -99.200 -91.000 HIS 75 0.900 38.579 33.660 18.812 -99.200 -91.000 HIS 80 0.900 32.119 23.854 12.130 -99.200 -91.000 HIS 88 0.900 35.542 20.303 14.333 -99.200 -91.000 HIS 96 0.900 43.887 10.547 13.058 -99.200 -91.000 TRP 112 1.040 54.036 5.461 37.062 -99.200 -91.000 TRP6 112 1.020 52.516 4.777 38.724 -99.200 -91.000 TYR 116 0.840 43.606 8.283 29.975 -99.200 -91.000 PHE 117 1.000 36.644 8.435 22.036 -99.200 -91.000 PHE 120 1.000 39.697 16.818 23.273 -99.200 -91.000 PHE 129 1.000 38.363 2.609 21.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vmfB1 HIS -2 HA 0.05 0.01 0.20 -0.75 4.63 4.13 1vmfB1 HIS -2 HB2 0.11 0.16 0.14 -0.04 3.26 3.63 1vmfB1 HIS -2 HB3 0.05 0.01 0.09 -0.04 3.20 3.31 1vmfB1 HIS -2 HD2 0.03 0.02 0.03 -0.04 6.97 7.01 1vmfB1 HIS -2 HE1 0.35 0.05 0.01 -0.04 7.75 8.13 1vmfB1 HIS -1 H -0.66 0.20 0.13 -0.55 8.41 7.53 1vmfB1 HIS -1 HA -0.22 -0.00 0.34 -0.75 4.63 3.99 1vmfB1 HIS -1 HB2 0.03 0.14 -0.20 -0.04 3.26 3.19 1vmfB1 HIS -1 HB3 0.01 -0.00 0.17 -0.04 3.20 3.33 1vmfB1 HIS -1 HD2 -0.01 0.03 -0.15 -0.04 6.97 6.79 1vmfB1 HIS -1 HE1 -0.04 -0.02 0.01 -0.04 7.75 7.66 1vmfB1 HIS 0 H -0.18 0.04 -0.13 -0.55 8.41 7.60 1vmfB1 HIS 0 HA 0.61 0.02 0.19 -0.75 4.63 4.69 1vmfB1 HIS 0 HB2 0.16 0.27 0.13 -0.04 3.26 3.78 1vmfB1 HIS 0 HB3 0.11 -0.09 0.21 -0.04 3.20 3.39 1vmfB1 HIS 0 HD2 0.02 -0.00 -0.11 -0.04 6.97 6.84 1vmfB1 HIS 0 HE1 0.01 0.14 0.03 -0.04 7.75 7.89 1vmfB1 MET 1 H 0.54 0.38 -0.17 -0.55 8.47 8.68 1vmfB1 MET 1 HA 0.31 0.34 1.14 -0.75 4.52 5.55 1vmfB1 MET 1 HB2 0.20 0.04 -0.08 -0.04 2.15 2.28 1vmfB1 MET 1 HB3 0.17 0.10 0.09 -0.04 2.03 2.34 1vmfB1 MET 1 HG2 0.01 -0.08 -0.26 -0.04 2.63 2.26 1vmfB1 MET 1 HG3 0.08 0.02 -0.07 -0.04 2.56 2.55 1vmfB1 MET 1 HE3 0.04 -0.00 -0.07 -0.04 2.10 2.03 1vmfB1 LYS 2 H -0.31 0.63 0.34 -0.55 8.42 8.52 1vmfB1 LYS 2 HA -0.41 0.12 0.81 -0.75 4.32 4.09 1vmfB1 LYS 2 HB2 -1.36 0.04 -0.14 -0.04 1.87 0.37 1vmfB1 LYS 2 HB3 -1.85 -0.04 0.02 -0.04 1.79 -0.13 1vmfB1 LYS 2 HG2 -1.70 -0.00 -0.34 -0.04 1.46 -0.63 1vmfB1 LYS 2 HG3 -0.80 0.01 0.07 -0.04 1.46 0.70 1vmfB1 LYS 2 HD2 -0.92 0.01 -0.04 -0.04 1.69 0.71 1vmfB1 LYS 2 HD3 -1.60 -0.04 -0.08 -0.04 1.68 -0.08 1vmfB1 LYS 2 HE2 -1.10 -0.03 -0.06 -0.04 2.99 1.77 1vmfB1 LYS 2 HE3 -0.57 0.03 0.00 -0.04 2.99 2.42 1vmfB1 THR 3 H -0.40 0.18 0.17 -0.55 8.28 7.68 1vmfB1 THR 3 HA -0.34 0.20 1.03 -0.75 4.39 4.53 1vmfB1 THR 3 HB -0.25 -0.02 0.11 -0.04 4.32 4.12 1vmfB1 THR 3 HG23 -0.44 0.01 -0.13 -0.04 1.22 0.62 1vmfB1 PHE 4 H -0.54 0.77 0.41 -0.55 8.34 8.42 1vmfB1 PHE 4 HA -0.41 0.14 0.86 -0.75 4.62 4.46 1vmfB1 PHE 4 HB2 -2.15 -0.03 0.02 -0.04 3.15 0.95 1vmfB1 PHE 4 HB3 -0.66 0.01 -0.05 -0.04 3.06 2.31 1vmfB1 PHE 4 HD2 -0.42 0.04 -0.10 -0.04 7.28 6.77 1vmfB1 PHE 4 HE2 -0.30 0.01 -0.09 -0.04 7.38 6.96 1vmfB1 PHE 4 HZ -0.26 0.03 -0.10 -0.04 7.32 6.95 1vmfB1 HIS 5 H -0.02 0.19 0.18 -0.55 8.41 8.22 1vmfB1 HIS 5 HA -0.09 0.40 0.97 -0.75 4.63 5.15 1vmfB1 HIS 5 HB2 -0.07 -0.05 0.06 -0.04 3.26 3.16 1vmfB1 HIS 5 HB3 -0.06 0.08 0.01 -0.04 3.20 3.19 1vmfB1 HIS 5 HD2 -0.19 0.01 -0.05 -0.04 6.97 6.70 1vmfB1 HIS 5 HE1 -0.07 -0.01 -0.10 -0.04 7.75 7.52 1vmfB1 LEU 6 H -0.03 0.73 0.23 -0.55 8.37 8.75 1vmfB1 LEU 6 HA -0.02 0.14 0.75 -0.75 4.35 4.46 1vmfB1 LEU 6 HB2 -0.32 -0.08 -0.16 -0.04 1.64 1.04 1vmfB1 LEU 6 HB3 -0.14 0.03 -0.15 -0.04 1.64 1.34 1vmfB1 LEU 6 HG -0.07 -0.02 -0.44 -0.04 1.64 1.06 1vmfB1 LEU 6 HD13 -0.62 -0.02 -0.18 -0.04 0.93 0.08 1vmfB1 LEU 6 HD23 0.04 0.06 -0.07 -0.04 0.89 0.88 1vmfB1 THR 7 H -0.01 0.20 0.13 -0.55 8.28 8.05 1vmfB1 THR 7 HA -0.01 0.22 0.97 -0.75 4.39 4.82 1vmfB1 THR 7 HB -0.00 0.00 0.02 -0.04 4.32 4.29 1vmfB1 THR 7 HG23 -0.00 -0.02 0.03 -0.04 1.22 1.18 1vmfB1 THR 8 H 0.00 0.59 0.28 -0.55 8.28 8.60 1vmfB1 THR 8 HA 0.01 0.17 0.86 -0.75 4.39 4.68 1vmfB1 THR 8 HB 0.03 -0.00 0.05 -0.04 4.32 4.36 1vmfB1 THR 8 HG23 0.08 0.01 -0.16 -0.04 1.22 1.12 1vmfB1 GLN 9 H 0.01 0.10 0.13 -0.55 8.47 8.16 1vmfB1 GLN 9 HA -0.00 0.22 0.61 -0.75 4.36 4.44 1vmfB1 GLN 9 HB2 0.00 -0.01 0.03 -0.04 2.15 2.12 1vmfB1 GLN 9 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 1vmfB1 SER 10 H -0.01 0.11 -0.00 -0.55 8.46 8.02 1vmfB1 SER 10 HA -0.03 0.22 0.58 -0.75 4.49 4.51 1vmfB1 SER 10 HB2 -0.03 -0.06 0.06 -0.04 3.95 3.88 1vmfB1 SER 10 HB3 -0.02 0.09 -0.14 -0.04 3.93 3.82 1vmfB1 ARG 11 H -0.07 0.18 -0.02 -0.55 8.46 7.99 1vmfB1 ARG 11 HA -0.07 0.23 0.15 -0.75 4.34 3.89 1vmfB1 ARG 11 HB2 -0.21 0.03 0.06 -0.04 1.90 1.74 1vmfB1 ARG 11 HB3 -0.15 -0.06 0.00 -0.04 1.80 1.56 1vmfB1 ARG 11 HG2 -0.17 0.05 -0.27 -0.04 1.67 1.24 1vmfB1 ARG 11 HG3 -0.37 0.10 -0.03 -0.04 1.67 1.33 1vmfB1 ARG 11 HD2 -1.94 0.01 0.01 -0.04 3.22 1.26 1vmfB1 ARG 11 HD3 -0.73 -0.03 -0.00 -0.04 3.22 2.42 1vmfB1 ASP 12 H -0.03 0.09 -0.14 -0.55 8.40 7.77 1vmfB1 ASP 12 HA 0.01 0.48 0.91 -0.75 4.63 5.28 1vmfB1 ASP 12 HB2 0.03 -0.07 0.04 -0.04 2.71 2.66 1vmfB1 ASP 12 HB3 0.08 0.02 -0.02 -0.04 2.70 2.74 1vmfB1 GLU 13 H -0.11 0.64 0.22 -0.55 8.60 8.80 1vmfB1 GLU 13 HA -0.02 0.07 0.59 -0.75 4.29 4.17 1vmfB1 GLU 13 HB2 -0.00 0.03 -0.32 -0.04 2.09 1.76 1vmfB1 GLU 13 HB3 0.01 -0.06 -0.04 -0.04 1.99 1.87 1vmfB1 GLU 13 HG2 0.04 0.03 -0.32 -0.04 2.34 2.05 1vmfB1 GLU 13 HG3 0.01 0.05 0.00 -0.04 2.34 2.37 1vmfB1 MET 14 H -0.03 0.20 0.07 -0.55 8.47 8.16 1vmfB1 MET 14 HA -0.02 0.31 0.92 -0.75 4.52 4.98 1vmfB1 MET 14 HB2 -0.18 -0.05 0.09 -0.04 2.15 1.97 1vmfB1 MET 14 HB3 -0.36 0.01 -0.10 -0.04 2.03 1.53 1vmfB1 MET 14 HG2 -0.16 0.05 -0.13 -0.04 2.63 2.34 1vmfB1 MET 14 HG3 -0.12 -0.03 -0.28 -0.04 2.56 2.08 1vmfB1 MET 14 HE3 -0.49 0.00 -0.17 -0.04 2.10 1.41 1vmfB1 VAL 15 H 0.19 0.75 0.21 -0.55 8.24 8.83 1vmfB1 VAL 15 HA 0.14 0.13 0.81 -0.75 4.13 4.46 1vmfB1 VAL 15 HB 0.14 -0.04 0.11 -0.04 2.12 2.29 1vmfB1 VAL 15 HG13 0.03 0.02 -0.19 -0.04 0.97 0.79 1vmfB1 VAL 15 HG23 0.09 0.02 -0.16 -0.04 0.95 0.86 1vmfB1 ASP 16 H 0.09 0.19 0.14 -0.55 8.40 8.27 1vmfB1 ASP 16 HA -0.55 0.21 0.63 -0.75 4.63 4.17 1vmfB1 ASP 16 HB2 -0.08 0.06 0.09 -0.04 2.71 2.74 1vmfB1 ASP 16 HB3 -0.07 0.01 0.20 -0.04 2.70 2.80 1vmfB1 ILE 17 H -0.26 0.67 0.39 -0.55 8.25 8.50 1vmfB1 ILE 17 HA -0.10 0.17 0.80 -0.75 4.18 4.30 1vmfB1 ILE 17 HB -0.30 -0.04 0.06 -0.04 1.89 1.57 1vmfB1 ILE 17 HG12 -0.26 0.03 -0.22 -0.04 1.49 1.01 1vmfB1 ILE 17 HG13 -0.29 -0.02 -0.28 -0.04 1.21 0.57 1vmfB1 ILE 17 HG23 -0.19 0.05 -0.19 -0.04 0.93 0.57 1vmfB1 ILE 17 HD13 -0.81 0.02 -0.22 -0.04 0.88 -0.18 1vmfB1 THR 18 H -0.20 0.18 -0.01 -0.55 8.28 7.71 1vmfB1 THR 18 HA -0.11 0.07 0.32 -0.75 4.39 3.92 1vmfB1 THR 18 HB -0.10 0.04 0.11 -0.04 4.32 4.32 1vmfB1 THR 18 HG23 -0.07 0.04 -0.01 -0.04 1.22 1.14 1vmfB1 SER 19 H -0.07 0.14 -0.17 -0.55 8.46 7.81 1vmfB1 SER 19 HA -0.02 0.09 0.31 -0.75 4.49 4.12 1vmfB1 SER 19 HB2 -0.00 0.06 0.04 -0.04 3.95 4.01 1vmfB1 SER 19 HB3 -0.03 0.02 0.07 -0.04 3.93 3.96 1vmfB1 GLN 20 H -0.05 0.09 -0.28 -0.55 8.47 7.69 1vmfB1 GLN 20 HA 0.04 0.07 0.43 -0.75 4.36 4.14 1vmfB1 GLN 20 HB2 -0.15 0.09 0.07 -0.04 2.15 2.13 1vmfB1 GLN 20 HB3 -0.42 0.03 -0.04 -0.04 2.02 1.55 1vmfB1 GLN 20 HG2 0.06 0.04 0.01 -0.04 2.40 2.47 1vmfB1 GLN 20 HG3 0.00 -0.09 0.02 -0.04 2.39 2.28 1vmfB1 GLN 20 HE21 0.05 0.01 -0.05 -0.04 6.97 6.94 1vmfB1 GLN 20 HE22 0.00 -0.01 0.05 -0.04 7.69 7.69 1vmfB1 ILE 21 H -0.10 0.45 -0.14 -0.55 8.25 7.90 1vmfB1 ILE 21 HA 0.07 0.05 0.40 -0.75 4.18 3.95 1vmfB1 ILE 21 HB -0.03 0.10 0.11 -0.04 1.89 2.04 1vmfB1 ILE 21 HG12 0.01 0.00 -0.08 -0.04 1.49 1.38 1vmfB1 ILE 21 HG13 -0.12 0.03 -0.02 -0.04 1.21 1.06 1vmfB1 ILE 21 HG23 0.08 -0.01 -0.19 -0.04 0.93 0.77 1vmfB1 ILE 21 HD13 -0.12 -0.03 -0.18 -0.04 0.88 0.50 1vmfB1 GLU 22 H 0.01 0.58 -0.05 -0.55 8.60 8.59 1vmfB1 GLU 22 HA 0.02 0.02 0.34 -0.75 4.29 3.92 1vmfB1 GLU 22 HB2 0.00 0.03 0.15 -0.04 2.09 2.24 1vmfB1 GLU 22 HB3 -0.00 0.02 -0.00 -0.04 1.99 1.96 1vmfB1 GLU 22 HG2 -0.02 -0.08 0.05 -0.04 2.34 2.26 1vmfB1 GLU 22 HG3 -0.02 0.15 0.08 -0.04 2.34 2.50 1vmfB1 THR 23 H 0.07 0.70 -0.07 -0.55 8.28 8.44 1vmfB1 THR 23 HA 0.05 0.02 0.40 -0.75 4.39 4.11 1vmfB1 THR 23 HB 0.15 0.07 0.12 -0.04 4.32 4.62 1vmfB1 THR 23 HG23 0.10 -0.02 -0.05 -0.04 1.22 1.22 1vmfB1 TRP 24 H 0.33 0.40 -0.38 -0.55 7.97 7.78 1vmfB1 TRP 24 HA 0.07 0.05 0.51 -0.75 4.62 4.49 1vmfB1 TRP 24 HB2 0.32 0.01 0.05 -0.04 3.23 3.57 1vmfB1 TRP 24 HB3 0.21 0.09 0.10 -0.04 3.23 3.59 1vmfB1 TRP 24 HD1 0.02 -0.01 -0.01 -0.04 7.22 7.18 1vmfB1 TRP 24 HE1 -0.14 0.01 -0.08 -0.04 10.20 9.95 1vmfB1 TRP 24 HE3 0.17 0.03 -0.15 -0.04 7.59 7.59 1vmfB1 TRP 24 HZ2 -0.03 -0.01 -0.33 -0.04 7.44 7.03 1vmfB1 TRP 24 HZ3 0.13 -0.04 -0.29 -0.04 7.13 6.90 1vmfB1 TRP 24 HH2 0.17 0.24 -0.85 -0.04 7.19 6.70 1vmfB1 ILE 25 H 0.07 0.54 -0.06 -0.55 8.25 8.26 1vmfB1 ILE 25 HA -0.43 -0.04 0.43 -0.75 4.18 3.39 1vmfB1 ILE 25 HB -0.05 0.14 0.11 -0.04 1.89 2.05 1vmfB1 ILE 25 HG12 -0.08 -0.06 -0.13 -0.04 1.49 1.18 1vmfB1 ILE 25 HG13 0.06 0.10 -0.05 -0.04 1.21 1.27 1vmfB1 ILE 25 HG23 -0.11 -0.02 -0.27 -0.04 0.93 0.48 1vmfB1 ILE 25 HD13 0.01 -0.04 -0.26 -0.04 0.88 0.55 1vmfB1 ARG 26 H -0.06 0.54 -0.25 -0.55 8.46 8.12 1vmfB1 ARG 26 HA -0.09 0.04 0.34 -0.75 4.34 3.88 1vmfB1 ARG 26 HB2 -0.02 0.14 0.17 -0.04 1.90 2.16 1vmfB1 ARG 26 HB3 -0.03 -0.07 0.02 -0.04 1.80 1.68 1vmfB1 GLU 27 H -0.12 0.37 -0.20 -0.55 8.60 8.10 1vmfB1 GLU 27 HA -0.05 0.01 0.36 -0.75 4.29 3.86 1vmfB1 GLU 27 HB2 -0.16 0.12 0.15 -0.04 2.09 2.16 1vmfB1 GLU 27 HB3 -0.01 -0.06 -0.02 -0.04 1.99 1.86 1vmfB1 GLU 27 HG2 0.05 -0.06 0.03 -0.04 2.34 2.32 1vmfB1 GLU 27 HG3 0.07 0.18 0.07 -0.04 2.34 2.61 1vmfB1 THR 28 H -0.45 0.43 -0.26 -0.55 8.28 7.45 1vmfB1 THR 28 HA -0.10 0.05 0.45 -0.75 4.39 4.03 1vmfB1 THR 28 HB -0.37 -0.08 0.05 -0.04 4.32 3.87 1vmfB1 THR 28 HG23 -1.06 0.08 -0.02 -0.04 1.22 0.18 1vmfB1 GLY 29 H -0.18 0.38 -0.36 -0.55 8.43 7.73 1vmfB1 GLY 29 HA2 -0.09 0.07 0.23 -0.51 4.01 3.71 1vmfB1 GLY 29 HA3 -0.07 0.04 0.44 -0.51 4.01 3.90 1vmfB1 VAL 30 H -0.28 0.12 -0.29 -0.55 8.24 7.24 1vmfB1 VAL 30 HA -0.15 0.00 0.43 -0.75 4.13 3.67 1vmfB1 VAL 30 HB -0.28 0.03 -0.03 -0.04 2.12 1.80 1vmfB1 VAL 30 HG13 -0.12 -0.02 -0.36 -0.04 0.97 0.43 1vmfB1 VAL 30 HG23 -0.57 0.01 -0.12 -0.04 0.95 0.24 1vmfB1 THR 31 H -0.07 0.06 0.17 -0.55 8.28 7.89 1vmfB1 THR 31 HA -0.06 0.20 0.79 -0.75 4.39 4.57 1vmfB1 THR 31 HB -0.03 -0.10 0.01 -0.04 4.32 4.16 1vmfB1 THR 31 HG23 -0.04 0.09 -0.11 -0.04 1.22 1.12 1vmfB1 ASN 32 H -0.04 0.16 0.16 -0.55 8.53 8.27 1vmfB1 ASN 32 HA -0.02 0.32 0.75 -0.75 4.76 5.05 1vmfB1 ASN 32 HB2 -0.01 -0.03 0.11 -0.04 2.88 2.90 1vmfB1 ASN 32 HB3 -0.01 0.08 0.10 -0.04 2.79 2.92 1vmfB1 ASN 32 HD21 -0.02 0.04 -0.05 -0.04 7.03 6.96 1vmfB1 ASN 32 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.67 1vmfB1 GLY 33 H -0.01 0.67 0.35 -0.55 8.43 8.89 1vmfB1 GLY 33 HA2 0.00 -0.03 0.34 -0.51 4.01 3.81 1vmfB1 GLY 33 HA3 -0.00 0.34 0.79 -0.51 4.01 4.63 1vmfB1 VAL 34 H 0.02 0.63 0.37 -0.55 8.24 8.71 1vmfB1 VAL 34 HA 0.02 0.13 0.97 -0.75 4.13 4.49 1vmfB1 VAL 34 HB 0.03 0.09 0.08 -0.04 2.12 2.27 1vmfB1 VAL 34 HG13 0.02 -0.03 -0.17 -0.04 0.97 0.75 1vmfB1 VAL 34 HG23 0.04 -0.01 -0.06 -0.04 0.95 0.88 1vmfB1 ALA 35 H 0.03 0.72 0.28 -0.55 8.40 8.88 1vmfB1 ALA 35 HA 0.10 0.33 0.94 -0.75 4.34 4.96 1vmfB1 ALA 35 HB3 0.08 -0.02 -0.09 -0.04 1.41 1.35 1vmfB1 ILE 36 H 0.11 0.82 0.32 -0.55 8.25 8.96 1vmfB1 ILE 36 HA 0.05 0.18 1.01 -0.75 4.18 4.66 1vmfB1 ILE 36 HB 0.09 -0.03 0.17 -0.04 1.89 2.07 1vmfB1 ILE 36 HG12 0.07 0.05 -0.06 -0.04 1.49 1.51 1vmfB1 ILE 36 HG13 0.06 0.01 -0.05 -0.04 1.21 1.18 1vmfB1 ILE 36 HG23 0.04 -0.00 -0.16 -0.04 0.93 0.76 1vmfB1 ILE 36 HD13 0.04 -0.00 -0.15 -0.04 0.88 0.73 1vmfB1 VAL 37 H 0.03 0.70 0.33 -0.55 8.24 8.75 1vmfB1 VAL 37 HA 0.14 0.30 0.98 -0.75 4.13 4.79 1vmfB1 VAL 37 HB -0.01 -0.04 0.18 -0.04 2.12 2.21 1vmfB1 VAL 37 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.69 1vmfB1 VAL 37 HG23 0.04 0.00 -0.19 -0.04 0.95 0.76 1vmfB1 SER 38 H 0.17 0.67 0.31 -0.55 8.46 9.07 1vmfB1 SER 38 HA -0.01 0.21 1.09 -0.75 4.49 5.02 1vmfB1 SER 38 HB2 0.06 -0.07 -0.21 -0.04 3.95 3.69 1vmfB1 SER 38 HB3 0.11 -0.06 0.07 -0.04 3.93 4.00 1vmfB1 SER 39 H 0.08 0.71 0.39 -0.55 8.46 9.09 1vmfB1 SER 39 HA 0.34 0.03 0.80 -0.75 4.49 4.91 1vmfB1 SER 39 HB2 0.04 -0.05 0.03 -0.04 3.95 3.93 1vmfB1 SER 39 HB3 0.12 0.13 0.35 -0.04 3.93 4.48 1vmfB1 LEU 40 H 0.05 0.45 0.30 -0.55 8.37 8.62 1vmfB1 LEU 40 HA -0.03 0.18 0.72 -0.75 4.35 4.47 1vmfB1 LEU 40 HB2 -0.36 0.01 0.10 -0.04 1.64 1.35 1vmfB1 LEU 40 HB3 -0.20 -0.02 0.18 -0.04 1.64 1.55 1vmfB1 LEU 40 HG -0.01 -0.00 -0.17 -0.04 1.64 1.42 1vmfB1 LEU 40 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1vmfB1 LEU 40 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.77 1vmfB1 HIS 41 H 0.09 0.24 -0.27 -0.55 8.41 7.93 1vmfB1 HIS 41 HA 0.08 0.19 0.91 -0.75 4.63 5.05 1vmfB1 HIS 41 HB2 0.10 0.06 0.06 -0.04 3.26 3.44 1vmfB1 HIS 41 HB3 0.09 -0.13 0.05 -0.04 3.20 3.17 1vmfB1 HIS 41 HD2 0.36 0.10 0.10 -0.04 6.97 7.49 1vmfB1 HIS 41 HE1 0.09 0.15 -0.01 -0.04 7.75 7.94 1vmfB1 THR 42 H 0.16 0.15 0.16 -0.55 8.28 8.20 1vmfB1 THR 42 HA 0.09 0.27 0.77 -0.75 4.39 4.77 1vmfB1 THR 42 HB 0.21 0.03 0.15 -0.04 4.32 4.67 1vmfB1 THR 42 HG23 0.06 0.02 -0.04 -0.04 1.22 1.22 1vmfB1 THR 43 H 0.10 -0.03 -0.17 -0.55 8.28 7.64 1vmfB1 THR 43 HA -0.08 0.33 0.56 -0.75 4.39 4.44 1vmfB1 THR 43 HB 0.01 -0.00 0.04 -0.04 4.32 4.33 1vmfB1 THR 43 HG23 -0.45 -0.01 -0.22 -0.04 1.22 0.50 1vmfB1 ALA 44 H 0.09 0.27 -0.16 -0.55 8.40 8.06 1vmfB1 ALA 44 HA -0.14 0.27 0.77 -0.75 4.34 4.49 1vmfB1 ALA 44 HB3 -0.28 -0.04 -0.03 -0.04 1.41 1.02 1vmfB1 GLY 45 H -0.28 0.45 0.24 -0.55 8.43 8.30 1vmfB1 GLY 45 HA2 -0.02 0.19 1.00 -0.51 4.01 4.67 1vmfB1 GLY 45 HA3 0.05 0.17 0.37 -0.51 4.01 4.09 1vmfB1 ILE 46 H -0.03 0.77 0.15 -0.55 8.25 8.58 1vmfB1 ILE 46 HA -0.10 0.21 0.94 -0.75 4.18 4.47 1vmfB1 ILE 46 HB -0.07 -0.03 -0.22 -0.04 1.89 1.53 1vmfB1 ILE 46 HG12 -0.05 0.01 -0.34 -0.04 1.49 1.06 1vmfB1 ILE 46 HG13 -0.03 0.05 -0.18 -0.04 1.21 1.01 1vmfB1 ILE 46 HG23 -0.08 -0.01 -0.18 -0.04 0.93 0.62 1vmfB1 ILE 46 HD13 -0.06 -0.00 -0.12 -0.04 0.88 0.66 1vmfB1 THR 47 H 0.02 0.50 0.28 -0.55 8.28 8.53 1vmfB1 THR 47 HA 0.03 0.27 0.71 -0.75 4.39 4.64 1vmfB1 THR 47 HB 0.05 0.05 -0.20 -0.04 4.32 4.18 1vmfB1 THR 47 HG23 0.07 -0.04 -0.28 -0.04 1.22 0.93 1vmfB1 VAL 48 H 0.05 0.28 0.19 -0.55 8.24 8.22 1vmfB1 VAL 48 HA 0.10 0.30 1.05 -0.75 4.13 4.82 1vmfB1 VAL 48 HB 0.04 0.01 0.14 -0.04 2.12 2.27 1vmfB1 VAL 48 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 1vmfB1 VAL 48 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 1vmfB1 ASN 49 H 0.26 0.56 0.24 -0.55 8.53 9.05 1vmfB1 ASN 49 HA 0.10 0.08 0.30 -0.75 4.76 4.49 1vmfB1 ASN 49 HB2 0.06 0.09 -0.34 -0.04 2.88 2.65 1vmfB1 ASN 49 HB3 0.02 -0.01 -0.00 -0.04 2.79 2.76 1vmfB1 ASN 49 HD21 0.02 -0.02 0.07 -0.04 7.03 7.06 1vmfB1 ASN 49 HD22 0.03 0.10 0.08 -0.04 7.74 7.92 1vmfB1 GLU 50 H 0.08 0.10 0.14 -0.55 8.60 8.38 1vmfB1 GLU 50 HA 0.20 0.39 0.41 -0.75 4.29 4.54 1vmfB1 GLU 50 HB2 0.06 0.03 0.18 -0.04 2.09 2.32 1vmfB1 GLU 50 HB3 0.06 -0.06 0.12 -0.04 1.99 2.07 1vmfB1 GLU 50 HG2 0.15 0.10 0.14 -0.04 2.34 2.68 1vmfB1 GLU 50 HG3 -0.02 0.05 0.07 -0.04 2.34 2.40 1vmfB1 ASN 51 H 0.28 0.35 0.25 -0.55 8.53 8.86 1vmfB1 ASN 51 HA 0.27 0.14 0.46 -0.75 4.76 4.87 1vmfB1 ASN 51 HB2 0.06 -0.03 0.03 -0.04 2.88 2.89 1vmfB1 ASN 51 HB3 0.09 -0.01 -0.32 -0.04 2.79 2.51 1vmfB1 ASN 51 HD21 -0.10 0.39 0.01 -0.04 7.03 7.29 1vmfB1 ASN 51 HD22 -0.02 0.07 -0.34 -0.04 7.74 7.41 1vmfB1 ALA 52 H 0.19 -0.07 -0.10 -0.55 8.40 7.87 1vmfB1 ALA 52 HA 0.17 0.28 0.96 -0.75 4.34 5.00 1vmfB1 ALA 52 HB3 0.31 0.01 -0.02 -0.04 1.41 1.67 1vmfB1 ASP 53 H 0.06 0.01 0.05 -0.55 8.40 7.97 1vmfB1 ASP 53 HA 0.02 0.29 0.80 -0.75 4.63 4.98 1vmfB1 ASP 53 HB2 -0.05 0.10 0.06 -0.04 2.71 2.77 1vmfB1 ASP 53 HB3 -0.03 -0.05 0.19 -0.04 2.70 2.77 1vmfB1 PRO 54 HA 0.02 0.09 0.37 -0.51 4.44 4.41 1vmfB1 PRO 54 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 1vmfB1 PRO 54 HB3 0.03 0.09 0.10 -0.04 2.02 2.20 1vmfB1 PRO 54 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 1vmfB1 PRO 54 HG3 0.02 0.11 0.09 -0.04 2.03 2.20 1vmfB1 PRO 54 HD2 0.02 0.08 0.29 -0.04 3.68 4.02 1vmfB1 PRO 54 HD3 0.04 0.31 0.19 -0.04 3.65 4.14 1vmfB1 ASP 55 H -0.01 0.12 -0.36 -0.55 8.40 7.61 1vmfB1 ASP 55 HA -0.01 0.09 0.38 -0.75 4.63 4.34 1vmfB1 ASP 55 HB2 -0.02 -0.00 0.02 -0.04 2.71 2.67 1vmfB1 ASP 55 HB3 -0.02 0.04 0.02 -0.04 2.70 2.70 1vmfB1 VAL 56 H -0.02 0.38 -0.23 -0.55 8.24 7.82 1vmfB1 VAL 56 HA -0.03 0.08 0.51 -0.75 4.13 3.94 1vmfB1 VAL 56 HB -0.02 0.12 0.15 -0.04 2.12 2.33 1vmfB1 VAL 56 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.85 1vmfB1 VAL 56 HG23 -0.03 -0.02 0.07 -0.04 0.95 0.93 1vmfB1 LYS 57 H -0.06 0.25 -0.13 -0.55 8.42 7.93 1vmfB1 LYS 57 HA -0.11 0.06 0.39 -0.75 4.32 3.91 1vmfB1 LYS 57 HB2 -0.21 -0.03 0.03 -0.04 1.87 1.62 1vmfB1 LYS 57 HB3 -0.32 0.00 0.02 -0.04 1.79 1.44 1vmfB1 LYS 57 HG2 -0.06 0.06 0.15 -0.04 1.46 1.57 1vmfB1 LYS 57 HG3 -0.07 0.01 -0.02 -0.04 1.46 1.35 1vmfB1 LYS 57 HD2 -0.26 -0.02 -0.02 -0.04 1.69 1.35 1vmfB1 LYS 57 HD3 -0.07 0.01 -0.04 -0.04 1.68 1.53 1vmfB1 LYS 57 HE2 0.02 -0.04 0.04 -0.04 2.99 2.97 1vmfB1 LYS 57 HE3 -0.00 -0.04 0.05 -0.04 2.99 2.96 1vmfB1 ARG 58 H -0.03 0.47 -0.10 -0.55 8.46 8.25 1vmfB1 ARG 58 HA -0.01 0.03 0.48 -0.75 4.34 4.09 1vmfB1 ARG 58 HB2 -0.01 0.03 0.13 -0.04 1.90 2.00 1vmfB1 ARG 58 HB3 -0.01 -0.00 -0.01 -0.04 1.80 1.74 1vmfB1 ARG 58 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 1vmfB1 ARG 58 HG3 -0.01 0.19 -0.00 -0.04 1.67 1.80 1vmfB1 ARG 58 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1vmfB1 ARG 58 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.17 1vmfB1 ASP 59 H -0.02 0.58 -0.22 -0.55 8.40 8.19 1vmfB1 ASP 59 HA -0.00 0.02 0.48 -0.75 4.63 4.37 1vmfB1 ASP 59 HB2 -0.02 0.12 0.20 -0.04 2.71 2.96 1vmfB1 ASP 59 HB3 -0.01 -0.04 0.00 -0.04 2.70 2.61 1vmfB1 MET 60 H -0.02 0.57 -0.07 -0.55 8.47 8.41 1vmfB1 MET 60 HA 0.01 0.02 0.53 -0.75 4.52 4.33 1vmfB1 MET 60 HB2 -0.03 0.05 0.15 -0.04 2.15 2.28 1vmfB1 MET 60 HB3 0.02 -0.01 -0.02 -0.04 2.03 1.98 1vmfB1 MET 60 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.60 1vmfB1 MET 60 HG3 -0.03 0.17 0.06 -0.04 2.56 2.72 1vmfB1 MET 60 HE3 0.00 0.02 -0.07 -0.04 2.10 2.01 1vmfB1 ILE 61 H 0.01 0.58 -0.17 -0.55 8.25 8.12 1vmfB1 ILE 61 HA 0.12 0.02 0.32 -0.75 4.18 3.88 1vmfB1 ILE 61 HB 0.02 0.14 0.15 -0.04 1.89 2.16 1vmfB1 ILE 61 HG12 0.08 -0.02 -0.10 -0.04 1.49 1.40 1vmfB1 ILE 61 HG13 0.02 0.03 -0.02 -0.04 1.21 1.19 1vmfB1 ILE 61 HG23 0.06 -0.01 -0.15 -0.04 0.93 0.79 1vmfB1 ILE 61 HD13 -0.02 -0.03 -0.21 -0.04 0.88 0.58 1vmfB1 MET 62 H 0.02 0.53 -0.14 -0.55 8.47 8.34 1vmfB1 MET 62 HA 0.03 0.01 0.40 -0.75 4.52 4.21 1vmfB1 MET 62 HB2 0.01 0.03 0.11 -0.04 2.15 2.26 1vmfB1 MET 62 HB3 0.01 0.05 0.17 -0.04 2.03 2.21 1vmfB1 MET 62 HG2 0.01 -0.02 0.01 -0.04 2.63 2.59 1vmfB1 MET 62 HG3 0.01 -0.03 -0.01 -0.04 2.56 2.48 1vmfB1 MET 62 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 1vmfB1 ARG 63 H 0.01 0.69 -0.08 -0.55 8.46 8.53 1vmfB1 ARG 63 HA -0.00 0.01 0.44 -0.75 4.34 4.04 1vmfB1 ARG 63 HB2 0.00 0.08 0.16 -0.04 1.90 2.10 1vmfB1 ARG 63 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 1vmfB1 ARG 63 HG2 -0.00 0.21 0.10 -0.04 1.67 1.93 1vmfB1 ARG 63 HG3 -0.01 -0.05 0.00 -0.04 1.67 1.57 1vmfB1 ARG 63 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1vmfB1 ARG 63 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.12 1vmfB1 LEU 64 H 0.04 0.63 -0.10 -0.55 8.37 8.40 1vmfB1 LEU 64 HA 0.00 -0.01 0.45 -0.75 4.35 4.04 1vmfB1 LEU 64 HB2 0.10 0.09 0.09 -0.04 1.64 1.87 1vmfB1 LEU 64 HB3 0.05 -0.03 -0.00 -0.04 1.64 1.62 1vmfB1 LEU 64 HG 0.05 0.05 0.06 -0.04 1.64 1.76 1vmfB1 LEU 64 HD13 0.10 -0.02 -0.10 -0.04 0.93 0.86 1vmfB1 LEU 64 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.88 1vmfB1 ASP 65 H 0.07 0.50 -0.29 -0.55 8.40 8.13 1vmfB1 ASP 65 HA 0.14 0.11 0.42 -0.75 4.63 4.54 1vmfB1 ASP 65 HB2 0.10 -0.01 0.08 -0.04 2.71 2.84 1vmfB1 ASP 65 HB3 0.06 0.14 0.13 -0.04 2.70 2.99 1vmfB1 GLU 66 H 0.02 0.38 -0.26 -0.55 8.60 8.19 1vmfB1 GLU 66 HA 0.03 0.04 0.67 -0.75 4.29 4.27 1vmfB1 GLU 66 HB2 -0.01 0.10 0.16 -0.04 2.09 2.30 1vmfB1 GLU 66 HB3 -0.01 -0.06 -0.00 -0.04 1.99 1.87 1vmfB1 GLU 66 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.27 1vmfB1 GLU 66 HG3 0.01 0.19 0.03 -0.04 2.34 2.53 1vmfB1 VAL 67 H -0.07 0.50 -0.01 -0.55 8.24 8.11 1vmfB1 VAL 67 HA -0.18 -0.01 0.46 -0.75 4.13 3.64 1vmfB1 VAL 67 HB -0.32 0.05 0.14 -0.04 2.12 1.95 1vmfB1 VAL 67 HG13 -0.82 -0.02 -0.09 -0.04 0.97 -0.00 1vmfB1 VAL 67 HG23 -0.13 0.02 0.01 -0.04 0.95 0.80 1vmfB1 TYR 68 H 0.00 0.57 -0.27 -0.55 8.29 8.04 1vmfB1 TYR 68 HA 0.01 0.13 0.77 -0.75 4.56 4.71 1vmfB1 TYR 68 HB2 -0.03 0.06 0.16 -0.04 3.06 3.21 1vmfB1 TYR 68 HB3 -0.04 -0.09 0.09 -0.04 2.98 2.89 1vmfB1 TYR 68 HD2 -0.07 0.03 -0.03 -0.04 7.15 7.05 1vmfB1 TYR 68 HE2 -0.06 -0.02 -0.08 -0.04 6.85 6.64 1vmfB1 PRO 69 HA 0.17 0.19 0.55 -0.51 4.44 4.83 1vmfB1 PRO 69 HB2 0.10 0.11 -0.02 -0.04 2.28 2.43 1vmfB1 PRO 69 HB3 0.11 -0.07 0.14 -0.04 2.02 2.15 1vmfB1 PRO 69 HG2 0.05 -0.06 0.06 -0.04 2.03 2.04 1vmfB1 PRO 69 HG3 0.05 0.12 0.08 -0.04 2.03 2.24 1vmfB1 PRO 69 HD2 0.12 -0.01 0.06 -0.04 3.68 3.80 1vmfB1 PRO 69 HD3 0.04 0.33 -0.57 -0.04 3.65 3.41 1vmfB1 TRP 70 H 0.35 0.09 0.21 -0.55 7.97 8.07 1vmfB1 TRP 70 HA 0.07 0.02 0.39 -0.75 4.62 4.34 1vmfB1 TRP 70 HB2 0.06 0.03 0.18 -0.04 3.23 3.46 1vmfB1 TRP 70 HB3 0.08 -0.06 0.16 -0.04 3.23 3.37 1vmfB1 TRP 70 HD1 0.08 -0.04 -0.09 -0.04 7.22 7.13 1vmfB1 TRP 70 HE1 0.05 0.01 0.02 -0.04 10.20 10.24 1vmfB1 TRP 70 HE3 0.06 0.06 0.02 -0.04 7.59 7.68 1vmfB1 TRP 70 HZ2 0.04 0.01 -0.05 -0.04 7.44 7.40 1vmfB1 TRP 70 HZ3 0.06 0.19 0.08 -0.04 7.13 7.42 1vmfB1 TRP 70 HH2 0.04 0.01 0.12 -0.04 7.19 7.32 1vmfB1 HIS 71 H 0.34 0.04 0.01 -0.55 8.41 8.25 1vmfB1 HIS 71 HA 0.05 0.15 0.81 -0.75 4.63 4.88 1vmfB1 HIS 71 HB2 0.16 0.01 0.06 -0.04 3.26 3.45 1vmfB1 HIS 71 HB3 0.10 -0.02 0.09 -0.04 3.20 3.32 1vmfB1 HIS 71 HD2 0.06 0.05 -0.01 -0.04 6.97 7.02 1vmfB1 HIS 71 HE1 0.00 -0.02 -0.09 -0.04 7.75 7.60 1vmfB1 HIS 72 H -0.36 0.28 0.15 -0.55 8.41 7.93 1vmfB1 HIS 72 HA -0.30 0.12 0.52 -0.75 4.63 4.22 1vmfB1 HIS 72 HB2 -0.12 0.22 -0.18 -0.04 3.26 3.14 1vmfB1 HIS 72 HB3 -0.16 -0.12 0.07 -0.04 3.20 2.95 1vmfB1 HIS 72 HD2 -0.03 0.14 0.01 -0.04 6.97 7.04 1vmfB1 HIS 72 HE1 -0.04 0.04 0.00 -0.04 7.75 7.71 1vmfB1 GLU 73 H -0.33 0.20 0.09 -0.55 8.60 8.02 1vmfB1 GLU 73 HA -0.04 0.12 0.40 -0.75 4.29 4.01 1vmfB1 GLU 73 HB2 0.03 0.05 0.09 -0.04 2.09 2.22 1vmfB1 GLU 73 HB3 0.02 0.01 0.12 -0.04 1.99 2.09 1vmfB1 GLU 73 HG2 -0.13 -0.09 0.09 -0.04 2.34 2.16 1vmfB1 GLU 73 HG3 0.03 0.05 -0.14 -0.04 2.34 2.24 1vmfB1 ASN 74 H 0.63 0.00 -0.31 -0.55 8.53 8.31 1vmfB1 ASN 74 HA 0.04 0.20 0.64 -0.75 4.76 4.88 1vmfB1 ASN 74 HB2 -0.08 -0.02 -0.01 -0.04 2.88 2.73 1vmfB1 ASN 74 HB3 -0.03 0.01 0.07 -0.04 2.79 2.80 1vmfB1 ASN 74 HD21 0.10 0.01 -0.02 -0.04 7.03 7.08 1vmfB1 ASN 74 HD22 0.12 0.02 -0.01 -0.04 7.74 7.82 1vmfB1 ASP 75 H -0.01 0.32 -0.25 -0.55 8.40 7.91 1vmfB1 ASP 75 HA -0.10 -0.02 0.46 -0.75 4.63 4.22 1vmfB1 ASP 75 HB2 -0.07 0.19 0.14 -0.04 2.71 2.93 1vmfB1 ASP 75 HB3 -0.06 -0.11 -0.01 -0.04 2.70 2.48 1vmfB1 ARG 76 H -0.04 0.01 0.22 -0.55 8.46 8.09 1vmfB1 ARG 76 HA -0.01 0.28 0.84 -0.75 4.34 4.70 1vmfB1 ARG 76 HB2 -0.02 -0.05 0.07 -0.04 1.90 1.86 1vmfB1 ARG 76 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.81 1vmfB1 ARG 76 HG2 -0.01 0.08 -0.09 -0.04 1.67 1.61 1vmfB1 ARG 76 HG3 -0.03 0.12 -0.06 -0.04 1.67 1.66 1vmfB1 HIS 77 H 0.05 -0.00 0.09 -0.55 8.41 8.00 1vmfB1 HIS 77 HA -0.06 0.07 0.46 -0.75 4.63 4.35 1vmfB1 HIS 77 HB2 -0.11 0.08 0.13 -0.04 3.26 3.32 1vmfB1 HIS 77 HB3 -0.10 -0.05 0.18 -0.04 3.20 3.19 1vmfB1 HIS 77 HD2 -0.01 -0.10 -0.11 -0.04 6.97 6.71 1vmfB1 HIS 77 HE1 -0.01 0.09 -0.00 -0.04 7.75 7.78 1vmfB1 MET 78 H -0.04 0.17 0.27 -0.55 8.47 8.31 1vmfB1 MET 78 HA -0.07 0.14 0.19 -0.75 4.52 4.01 1vmfB1 MET 78 HB2 -0.05 -0.06 0.18 -0.04 2.15 2.17 1vmfB1 MET 78 HB3 -0.07 0.03 -0.05 -0.04 2.03 1.90 1vmfB1 MET 78 HG2 -0.02 0.02 0.07 -0.04 2.63 2.66 1vmfB1 MET 78 HG3 -0.02 0.07 0.10 -0.04 2.56 2.68 1vmfB1 MET 78 HE3 -0.00 0.00 0.01 -0.04 2.10 2.06 1vmfB1 GLU 79 H -0.85 -0.01 -0.27 -0.55 8.60 6.92 1vmfB1 GLU 79 HA -0.12 0.14 0.35 -0.75 4.29 3.90 1vmfB1 GLU 79 HB2 -0.22 0.00 0.07 -0.04 2.09 1.91 1vmfB1 GLU 79 HB3 -0.49 -0.11 0.02 -0.04 1.99 1.37 1vmfB1 GLY 80 H -0.29 0.28 -0.23 -0.55 8.43 7.65 1vmfB1 GLY 80 HA2 -0.09 0.07 0.27 -0.51 4.01 3.75 1vmfB1 GLY 80 HA3 0.02 0.20 0.52 -0.51 4.01 4.24 1vmfB1 ASN 81 H -0.01 0.03 -0.22 -0.55 8.53 7.78 1vmfB1 ASN 81 HA -0.92 0.29 0.79 -0.75 4.76 4.17 1vmfB1 ASN 81 HB2 0.10 -0.01 0.16 -0.04 2.88 3.09 1vmfB1 ASN 81 HB3 0.26 0.14 -0.07 -0.04 2.79 3.08 1vmfB1 ASN 81 HD21 0.21 -0.02 -0.05 -0.04 7.03 7.13 1vmfB1 ASN 81 HD22 0.15 0.08 -0.02 -0.04 7.74 7.91 1vmfB1 THR 82 H -0.18 0.20 -0.24 -0.55 8.28 7.50 1vmfB1 THR 82 HA 0.07 0.01 0.38 -0.75 4.39 4.09 1vmfB1 THR 82 HB -0.20 0.14 0.09 -0.04 4.32 4.31 1vmfB1 THR 82 HG23 -0.14 0.02 -0.11 -0.04 1.22 0.95 1vmfB1 ALA 83 H -0.58 0.23 -0.19 -0.55 8.40 7.31 1vmfB1 ALA 83 HA -0.20 0.04 0.31 -0.75 4.34 3.74 1vmfB1 ALA 83 HB3 -0.12 0.12 -0.05 -0.04 1.41 1.32 1vmfB1 ALA 84 H -0.29 0.21 -0.26 -0.55 8.40 7.52 1vmfB1 ALA 84 HA -0.01 0.05 0.49 -0.75 4.34 4.11 1vmfB1 ALA 84 HB3 0.15 0.08 0.03 -0.04 1.41 1.63 1vmfB1 HIS 85 H -0.14 0.31 -0.08 -0.55 8.41 7.95 1vmfB1 HIS 85 HA -0.06 0.33 0.66 -0.75 4.63 4.80 1vmfB1 HIS 85 HB2 -0.17 0.12 0.19 -0.04 3.26 3.36 1vmfB1 HIS 85 HB3 -0.14 -0.04 0.04 -0.04 3.20 3.02 1vmfB1 HIS 85 HD2 -0.06 0.10 0.05 -0.04 6.97 7.01 1vmfB1 HIS 85 HE1 0.15 -0.07 -0.10 -0.04 7.75 7.68 1vmfB1 LEU 86 H -0.23 0.48 -0.12 -0.55 8.37 7.96 1vmfB1 LEU 86 HA -0.30 0.01 0.41 -0.75 4.35 3.71 1vmfB1 LEU 86 HB2 -0.69 0.13 0.15 -0.04 1.64 1.19 1vmfB1 LEU 86 HB3 -1.81 0.00 -0.08 -0.04 1.64 -0.29 1vmfB1 LEU 86 HG -0.35 0.03 -0.02 -0.04 1.64 1.26 1vmfB1 LEU 86 HD13 -0.18 -0.01 -0.00 -0.04 0.93 0.69 1vmfB1 LEU 86 HD23 -0.19 -0.02 -0.05 -0.04 0.89 0.60 1vmfB1 LYS 87 H -0.46 0.59 -0.08 -0.55 8.42 7.93 1vmfB1 LYS 87 HA -0.36 0.01 0.40 -0.75 4.32 3.61 1vmfB1 LYS 87 HB2 -1.08 0.07 0.11 -0.04 1.87 0.93 1vmfB1 LYS 87 HB3 -1.86 -0.09 -0.05 -0.04 1.79 -0.25 1vmfB1 LYS 87 HG2 -0.16 -0.07 -0.01 -0.04 1.46 1.19 1vmfB1 LYS 87 HG3 -0.28 0.15 0.07 -0.04 1.46 1.37 1vmfB1 LYS 87 HD2 -0.27 -0.02 -0.08 -0.04 1.69 1.28 1vmfB1 LYS 87 HD3 -0.25 -0.10 -0.10 -0.04 1.68 1.19 1vmfB1 LYS 87 HE2 0.13 0.12 -0.32 -0.04 2.99 2.88 1vmfB1 LYS 87 HE3 0.12 0.06 -0.10 -0.04 2.99 3.03 1vmfB1 THR 88 H -0.20 0.55 -0.32 -0.55 8.28 7.77 1vmfB1 THR 88 HA 0.17 -0.03 0.30 -0.75 4.39 4.07 1vmfB1 THR 88 HB 0.01 0.23 0.04 -0.04 4.32 4.57 1vmfB1 THR 88 HG23 0.10 -0.05 -0.40 -0.04 1.22 0.83 1vmfB1 SER 89 H -0.07 0.54 -0.14 -0.55 8.46 8.25 1vmfB1 SER 89 HA 0.03 -0.03 0.51 -0.75 4.49 4.25 1vmfB1 SER 89 HB2 -0.07 0.10 0.14 -0.04 3.95 4.08 1vmfB1 SER 89 HB3 -0.02 -0.04 0.01 -0.04 3.93 3.84 1vmfB1 THR 90 H -0.08 0.38 -0.38 -0.55 8.28 7.65 1vmfB1 THR 90 HA 0.03 0.02 0.49 -0.75 4.39 4.18 1vmfB1 THR 90 HB -0.00 0.06 0.16 -0.04 4.32 4.50 1vmfB1 THR 90 HG23 0.10 -0.03 -0.10 -0.04 1.22 1.14 1vmfB1 VAL 91 H 0.03 0.54 0.04 -0.55 8.24 8.30 1vmfB1 VAL 91 HA 0.05 0.08 0.83 -0.75 4.13 4.34 1vmfB1 VAL 91 HB 0.08 -0.06 0.01 -0.04 2.12 2.11 1vmfB1 VAL 91 HG13 0.13 -0.02 -0.03 -0.04 0.97 1.01 1vmfB1 VAL 91 HG23 0.19 0.08 -0.07 -0.04 0.95 1.11 1vmfB1 GLY 92 H 0.06 0.36 -0.27 -0.55 8.43 8.04 1vmfB1 GLY 92 HA2 0.09 -0.02 0.41 -0.51 4.01 3.98 1vmfB1 GLY 92 HA3 0.03 0.19 0.87 -0.51 4.01 4.59 1vmfB1 HIS 93 H 0.30 0.13 0.22 -0.55 8.41 8.51 1vmfB1 HIS 93 HA 0.02 0.11 0.96 -0.75 4.63 4.96 1vmfB1 HIS 93 HB2 0.03 0.09 0.21 -0.04 3.26 3.56 1vmfB1 HIS 93 HB3 0.03 0.00 0.13 -0.04 3.20 3.32 1vmfB1 HIS 93 HD2 0.03 0.11 -0.06 -0.04 6.97 7.01 1vmfB1 HIS 93 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73 1vmfB1 ALA 94 H -0.38 0.20 0.06 -0.55 8.40 7.73 1vmfB1 ALA 94 HA -0.18 0.26 1.02 -0.75 4.34 4.68 1vmfB1 ALA 94 HB3 -0.44 -0.01 -0.06 -0.04 1.41 0.86 1vmfB1 GLN 95 H -0.07 0.59 0.35 -0.55 8.47 8.80 1vmfB1 GLN 95 HA -0.04 0.17 0.83 -0.75 4.36 4.58 1vmfB1 GLN 95 HB2 -0.03 -0.07 -0.03 -0.04 2.15 1.98 1vmfB1 GLN 95 HB3 -0.01 0.01 -0.07 -0.04 2.02 1.91 1vmfB1 GLN 95 HG2 -0.04 0.02 -0.56 -0.04 2.40 1.78 1vmfB1 GLN 95 HG3 -0.01 -0.15 -0.34 -0.04 2.39 1.84 1vmfB1 GLN 95 HE21 0.01 0.02 0.21 -0.04 6.97 7.16 1vmfB1 GLN 95 HE22 -0.01 0.47 0.12 -0.04 7.69 8.24 1vmfB1 THR 96 H -0.00 0.21 0.15 -0.55 8.28 8.09 1vmfB1 THR 96 HA 0.02 0.24 1.04 -0.75 4.39 4.93 1vmfB1 THR 96 HB 0.01 -0.01 0.17 -0.04 4.32 4.44 1vmfB1 THR 96 HG23 0.02 -0.00 -0.15 -0.04 1.22 1.05 1vmfB1 LEU 97 H 0.02 0.84 0.38 -0.55 8.37 9.06 1vmfB1 LEU 97 HA 0.01 0.15 0.90 -0.75 4.35 4.64 1vmfB1 LEU 97 HB2 0.02 -0.02 0.03 -0.04 1.64 1.62 1vmfB1 LEU 97 HB3 0.00 0.01 0.03 -0.04 1.64 1.63 1vmfB1 LEU 97 HG 0.00 0.06 -0.24 -0.04 1.64 1.42 1vmfB1 LEU 97 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1vmfB1 LEU 97 HD23 -0.01 0.03 -0.22 -0.04 0.89 0.66 1vmfB1 ILE 98 H 0.00 0.19 0.23 -0.55 8.25 8.12 1vmfB1 ILE 98 HA 0.01 0.21 0.96 -0.75 4.18 4.60 1vmfB1 ILE 98 HB -0.00 -0.05 0.18 -0.04 1.89 1.98 1vmfB1 ILE 98 HG12 0.01 0.05 0.01 -0.04 1.49 1.51 1vmfB1 ILE 98 HG13 0.01 -0.06 -0.06 -0.04 1.21 1.06 1vmfB1 ILE 98 HG23 -0.00 0.02 -0.06 -0.04 0.93 0.85 1vmfB1 ILE 98 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 1vmfB1 ILE 99 H -0.00 0.77 0.24 -0.55 8.25 8.70 1vmfB1 ILE 99 HA -0.02 0.34 0.85 -0.75 4.18 4.60 1vmfB1 ILE 99 HB -0.02 -0.17 -0.29 -0.04 1.89 1.36 1vmfB1 ILE 99 HG12 -0.01 0.04 -0.42 -0.04 1.49 1.06 1vmfB1 ILE 99 HG13 -0.00 -0.10 -0.55 -0.04 1.21 0.52 1vmfB1 ILE 99 HG23 -0.05 0.06 -0.55 -0.04 0.93 0.35 1vmfB1 ILE 99 HD13 -0.03 0.02 -0.42 -0.04 0.88 0.41 1vmfB1 SER 100 H -0.02 0.76 0.17 -0.55 8.46 8.82 1vmfB1 SER 100 HA -0.02 0.06 0.86 -0.75 4.49 4.63 1vmfB1 SER 100 HB2 -0.01 0.00 -0.10 -0.04 3.95 3.80 1vmfB1 SER 100 HB3 -0.02 0.02 0.02 -0.04 3.93 3.91 1vmfB1 GLU 101 H -0.02 0.12 0.12 -0.55 8.60 8.27 1vmfB1 GLU 101 HA -0.03 0.00 0.34 -0.75 4.29 3.85 1vmfB1 GLU 101 HB2 -0.02 0.11 -0.05 -0.04 2.09 2.09 1vmfB1 GLU 101 HB3 -0.02 0.02 0.19 -0.04 1.99 2.13 1vmfB1 GLU 101 HG2 -0.02 -0.10 -0.11 -0.04 2.34 2.08 1vmfB1 GLU 101 HG3 -0.02 0.02 -0.04 -0.04 2.34 2.26 1vmfB1 GLY 102 H -0.04 0.60 -0.16 -0.55 8.43 8.28 1vmfB1 GLY 102 HA2 -0.06 0.17 0.27 -0.51 4.01 3.88 1vmfB1 GLY 102 HA3 -0.04 0.06 0.37 -0.51 4.01 3.89 1vmfB1 ARG 103 H -0.03 0.51 -0.37 -0.55 8.46 8.02 1vmfB1 ARG 103 HA -0.03 0.16 0.94 -0.75 4.34 4.66 1vmfB1 ARG 103 HB2 -0.03 0.05 -0.05 -0.04 1.90 1.84 1vmfB1 ARG 103 HB3 -0.03 -0.01 0.04 -0.04 1.80 1.76 1vmfB1 ARG 103 HG2 -0.03 0.01 -0.14 -0.04 1.67 1.46 1vmfB1 ARG 103 HG3 -0.03 0.17 -0.15 -0.04 1.67 1.62 1vmfB1 ARG 103 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1vmfB1 ARG 103 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1vmfB1 LEU 104 H -0.03 0.10 0.11 -0.55 8.37 8.00 1vmfB1 LEU 104 HA -0.02 0.24 0.71 -0.75 4.35 4.53 1vmfB1 LEU 104 HB2 -0.03 -0.03 0.08 -0.04 1.64 1.62 1vmfB1 LEU 104 HB3 -0.02 0.01 -0.09 -0.04 1.64 1.50 1vmfB1 LEU 104 HG -0.01 -0.01 -0.04 -0.04 1.64 1.54 1vmfB1 LEU 104 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.80 1vmfB1 LEU 104 HD23 0.01 0.01 -0.17 -0.04 0.89 0.69 1vmfB1 VAL 105 H -0.01 0.66 0.24 -0.55 8.24 8.58 1vmfB1 VAL 105 HA -0.02 0.11 0.60 -0.75 4.13 4.06 1vmfB1 VAL 105 HB -0.01 -0.09 0.23 -0.04 2.12 2.21 1vmfB1 VAL 105 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 1vmfB1 VAL 105 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.78 1vmfB1 LEU 106 H -0.03 0.47 0.17 -0.55 8.37 8.44 1vmfB1 LEU 106 HA -0.01 0.07 0.79 -0.75 4.35 4.45 1vmfB1 LEU 106 HB2 -0.04 0.06 -0.01 -0.04 1.64 1.61 1vmfB1 LEU 106 HB3 -0.02 0.08 -0.01 -0.04 1.64 1.65 1vmfB1 LEU 106 HG -0.02 -0.10 -0.60 -0.04 1.64 0.88 1vmfB1 LEU 106 HD13 -0.04 0.02 -0.13 -0.04 0.93 0.74 1vmfB1 LEU 106 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.75 1vmfB1 GLY 107 H 0.01 0.09 0.10 -0.55 8.43 8.08 1vmfB1 GLY 107 HA2 -0.03 0.14 0.58 -0.51 4.01 4.19 1vmfB1 GLY 107 HA3 0.02 -0.01 0.34 -0.51 4.01 3.85 1vmfB1 THR 108 H -0.11 0.14 0.15 -0.55 8.28 7.92 1vmfB1 THR 108 HA -0.33 0.16 0.32 -0.75 4.39 3.78 1vmfB1 THR 108 HB -0.56 -0.06 0.10 -0.04 4.32 3.76 1vmfB1 THR 108 HG23 -1.17 0.01 -0.04 -0.04 1.22 -0.02 1vmfB1 TRP 109 H 0.02 -0.01 -0.36 -0.55 7.97 7.08 1vmfB1 TRP 109 HA 0.01 0.23 0.72 -0.75 4.62 4.83 1vmfB1 TRP 109 HB2 0.02 0.02 -0.02 -0.04 3.23 3.20 1vmfB1 TRP 109 HB3 0.02 -0.12 0.13 -0.04 3.23 3.22 1vmfB1 TRP 109 HD1 0.01 -0.00 -0.02 -0.04 7.22 7.16 1vmfB1 TRP 109 HE1 0.01 0.04 -0.03 -0.04 10.20 10.17 1vmfB1 TRP 109 HE3 0.02 -0.10 -0.02 -0.04 7.59 7.44 1vmfB1 TRP 109 HZ2 0.01 0.02 -0.03 -0.04 7.44 7.40 1vmfB1 TRP 109 HZ3 0.01 0.01 -0.04 -0.04 7.13 7.07 1vmfB1 TRP 109 HH2 0.01 0.03 -0.03 -0.04 7.19 7.16 1vmfB1 GLN 110 H 0.04 0.40 -0.31 -0.55 8.47 8.06 1vmfB1 GLN 110 HA 0.12 0.15 0.71 -0.75 4.36 4.58 1vmfB1 GLN 110 HB2 0.02 0.04 0.10 -0.04 2.15 2.27 1vmfB1 GLN 110 HB3 0.03 0.05 -0.11 -0.04 2.02 1.95 1vmfB1 GLN 110 HG2 0.08 0.07 -0.09 -0.04 2.40 2.41 1vmfB1 GLN 110 HG3 0.09 -0.13 -0.09 -0.04 2.39 2.22 1vmfB1 GLN 110 HE21 0.03 0.05 0.01 -0.04 6.97 7.03 1vmfB1 GLN 110 HE22 0.05 0.04 -0.04 -0.04 7.69 7.70 1vmfB1 GLY 111 H 0.10 0.72 0.30 -0.55 8.43 9.01 1vmfB1 GLY 111 HA2 -0.09 0.14 0.74 -0.51 4.01 4.30 1vmfB1 GLY 111 HA3 -0.14 0.02 0.25 -0.51 4.01 3.63 1vmfB1 VAL 112 H -0.22 0.06 0.16 -0.55 8.24 7.70 1vmfB1 VAL 112 HA -0.07 0.30 0.84 -0.75 4.13 4.45 1vmfB1 VAL 112 HB -0.17 -0.15 -0.00 -0.04 2.12 1.76 1vmfB1 VAL 112 HG13 -0.11 0.03 -0.17 -0.04 0.97 0.68 1vmfB1 VAL 112 HG23 -0.07 0.02 -0.10 -0.04 0.95 0.76 1vmfB1 TYR 113 H 0.07 0.90 0.36 -0.55 8.29 9.07 1vmfB1 TYR 113 HA -0.05 0.22 1.00 -0.75 4.56 4.98 1vmfB1 TYR 113 HB2 -0.04 0.02 -0.07 -0.04 3.06 2.94 1vmfB1 TYR 113 HB3 -0.04 0.00 -0.29 -0.04 2.98 2.61 1vmfB1 TYR 113 HD2 -0.01 -0.02 -0.57 -0.04 7.15 6.52 1vmfB1 TYR 113 HE2 0.02 0.07 -0.34 -0.04 6.85 6.55 1vmfB1 PHE 114 H 0.10 0.51 0.25 -0.55 8.34 8.65 1vmfB1 PHE 114 HA -0.12 0.27 0.85 -0.75 4.62 4.87 1vmfB1 PHE 114 HB2 -0.30 -0.01 0.03 -0.04 3.15 2.83 1vmfB1 PHE 114 HB3 -0.07 -0.07 0.13 -0.04 3.06 3.00 1vmfB1 PHE 114 HD2 -0.05 -0.04 -0.22 -0.04 7.28 6.93 1vmfB1 PHE 114 HE2 0.12 0.02 -0.17 -0.04 7.38 7.31 1vmfB1 PHE 114 HZ 0.07 -0.06 -0.11 -0.04 7.32 7.19 1vmfB1 CYS 115 H -0.51 0.88 0.15 -0.55 8.50 8.47 1vmfB1 CYS 115 HA -0.32 0.17 0.83 -0.75 4.58 4.51 1vmfB1 CYS 115 HB2 -0.36 -0.09 0.01 -0.04 2.97 2.49 1vmfB1 CYS 115 HB3 -0.83 0.05 -0.13 -0.04 2.97 2.02 1vmfB1 GLU 116 H -0.23 0.71 0.33 -0.55 8.60 8.87 1vmfB1 GLU 116 HA -0.23 0.03 0.72 -0.75 4.29 4.05 1vmfB1 GLU 116 HB2 0.17 -0.03 0.04 -0.04 2.09 2.22 1vmfB1 GLU 116 HB3 -0.03 -0.02 0.19 -0.04 1.99 2.09 1vmfB1 GLU 116 HG2 0.03 -0.07 -0.07 -0.04 2.34 2.20 1vmfB1 GLU 116 HG3 -0.01 0.24 -0.22 -0.04 2.34 2.31 1vmfB1 PHE 117 H -0.02 0.34 0.41 -0.55 8.34 8.51 1vmfB1 PHE 117 HA 0.05 0.13 0.96 -0.75 4.62 5.01 1vmfB1 PHE 117 HB2 0.02 0.20 0.09 -0.04 3.15 3.42 1vmfB1 PHE 117 HB3 0.12 -0.06 0.16 -0.04 3.06 3.23 1vmfB1 PHE 117 HD2 0.00 0.02 -0.16 -0.04 7.28 7.10 1vmfB1 PHE 117 HE2 -0.02 -0.00 -0.22 -0.04 7.38 7.10 1vmfB1 PHE 117 HZ -0.01 -0.01 -0.18 -0.04 7.32 7.08 1vmfB1 ASP 118 H 0.09 -0.06 0.11 -0.55 8.40 8.00 1vmfB1 ASP 118 HA 0.19 0.18 0.72 -0.75 4.63 4.97 1vmfB1 ASP 118 HB2 0.22 0.01 -0.10 -0.04 2.71 2.80 1vmfB1 ASP 118 HB3 0.11 -0.09 0.10 -0.04 2.70 2.78 1vmfB1 GLY 119 H 0.02 0.56 0.10 -0.55 8.43 8.56 1vmfB1 GLY 119 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 1vmfB1 GLY 119 HA3 0.01 0.08 0.18 -0.51 4.01 3.77 1vmfB1 PRO 120 HA 0.00 -0.07 0.05 -0.51 4.44 3.91 1vmfB1 PRO 120 HB2 -0.00 0.09 -0.12 -0.04 2.28 2.21 1vmfB1 PRO 120 HB3 -0.01 -0.07 -0.33 -0.04 2.02 1.57 1vmfB1 PRO 120 HG2 -0.01 0.01 0.03 -0.04 2.03 2.02 1vmfB1 PRO 120 HG3 -0.02 0.06 -0.03 -0.04 2.03 2.00 1vmfB1 PRO 120 HD2 -0.02 0.14 0.28 -0.04 3.68 4.04 1vmfB1 PRO 120 HD3 -0.04 -0.01 -0.08 -0.04 3.65 3.48 1vmfB1 ARG 121 H 0.01 0.12 0.17 -0.55 8.46 8.21 1vmfB1 ARG 121 HA 0.01 0.21 0.79 -0.75 4.34 4.60 1vmfB1 ARG 121 HB2 -0.01 -0.06 -0.01 -0.04 1.90 1.78 1vmfB1 ARG 121 HB3 -0.00 -0.10 0.01 -0.04 1.80 1.66 1vmfB1 ARG 121 HG2 0.02 0.10 0.02 -0.04 1.67 1.77 1vmfB1 ARG 121 HG3 0.02 0.02 -0.46 -0.04 1.67 1.21 1vmfB1 ARG 121 HD2 -0.02 -0.11 -0.11 -0.04 3.22 2.95 1vmfB1 ARG 121 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 1vmfB1 THR 122 H 0.01 0.20 0.17 -0.55 8.28 8.11 1vmfB1 THR 122 HA 0.00 0.12 0.71 -0.75 4.39 4.47 1vmfB1 THR 122 HB 0.00 0.04 0.10 -0.04 4.32 4.42 1vmfB1 THR 122 HG23 0.00 0.01 -0.03 -0.04 1.22 1.16 1vmfB1 ASN 123 H 0.02 -0.01 -0.11 -0.55 8.53 7.88 1vmfB1 ASN 123 HA 0.06 0.31 0.94 -0.75 4.76 5.32 1vmfB1 ASN 123 HB2 0.09 0.05 0.16 -0.04 2.88 3.13 1vmfB1 ASN 123 HB3 0.04 0.01 -0.03 -0.04 2.79 2.77 1vmfB1 ASN 123 HD21 0.06 0.01 0.00 -0.04 7.03 7.06 1vmfB1 ASN 123 HD22 0.06 0.04 0.01 -0.04 7.74 7.81 1vmfB1 ARG 124 H 0.01 0.44 -0.09 -0.55 8.46 8.27 1vmfB1 ARG 124 HA 0.08 0.06 0.39 -0.75 4.34 4.12 1vmfB1 ARG 124 HB2 -0.14 0.07 -0.01 -0.04 1.90 1.78 1vmfB1 ARG 124 HB3 0.01 -0.01 -0.02 -0.04 1.80 1.74 1vmfB1 ARG 124 HG2 -0.03 -0.01 -0.11 -0.04 1.67 1.49 1vmfB1 ARG 124 HG3 0.07 -0.04 -0.09 -0.04 1.67 1.57 1vmfB1 ARG 124 HD2 -0.70 0.05 -0.08 -0.04 3.22 2.45 1vmfB1 ARG 124 HD3 -0.17 -0.06 -0.19 -0.04 3.22 2.76 1vmfB1 LYS 125 H 0.84 0.16 0.23 -0.55 8.42 9.10 1vmfB1 LYS 125 HA -0.13 0.38 1.09 -0.75 4.32 4.90 1vmfB1 LYS 125 HB2 -0.01 -0.10 0.06 -0.04 1.87 1.78 1vmfB1 LYS 125 HB3 -0.19 0.06 0.03 -0.04 1.79 1.65 1vmfB1 LYS 125 HG2 -0.15 0.07 -0.16 -0.04 1.46 1.18 1vmfB1 LYS 125 HG3 0.14 0.09 -0.40 -0.04 1.46 1.25 1vmfB1 LYS 125 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 1vmfB1 LYS 125 HD3 -0.08 -0.01 -0.08 -0.04 1.68 1.47 1vmfB1 PHE 126 H -0.35 0.53 0.30 -0.55 8.34 8.27 1vmfB1 PHE 126 HA 0.10 0.18 0.67 -0.75 4.62 4.81 1vmfB1 PHE 126 HB2 0.13 0.06 -0.14 -0.04 3.15 3.15 1vmfB1 PHE 126 HB3 0.32 -0.03 -0.06 -0.04 3.06 3.25 1vmfB1 PHE 126 HD2 -0.08 0.03 -0.34 -0.04 7.28 6.86 1vmfB1 PHE 126 HE2 -0.34 0.01 -0.21 -0.04 7.38 6.80 1vmfB1 PHE 126 HZ -0.43 -0.03 -0.12 -0.04 7.32 6.70 1vmfB1 VAL 127 H 0.20 0.71 0.33 -0.55 8.24 8.93 1vmfB1 VAL 127 HA -0.05 0.24 1.14 -0.75 4.13 4.71 1vmfB1 VAL 127 HB 0.07 0.00 0.07 -0.04 2.12 2.23 1vmfB1 VAL 127 HG13 0.01 0.00 -0.21 -0.04 0.97 0.73 1vmfB1 VAL 127 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 1vmfB1 VAL 128 H 0.02 0.72 0.37 -0.55 8.24 8.80 1vmfB1 VAL 128 HA 0.19 0.37 1.08 -0.75 4.13 5.03 1vmfB1 VAL 128 HB 0.17 -0.01 0.12 -0.04 2.12 2.35 1vmfB1 VAL 128 HG13 0.39 -0.00 -0.18 -0.04 0.97 1.14 1vmfB1 VAL 128 HG23 0.24 -0.03 -0.17 -0.04 0.95 0.95 1vmfB1 LYS 129 H 0.19 0.61 0.33 -0.55 8.42 8.99 1vmfB1 LYS 129 HA 0.31 0.36 1.09 -0.75 4.32 5.33 1vmfB1 LYS 129 HB2 0.14 -0.01 0.00 -0.04 1.87 1.96 1vmfB1 LYS 129 HB3 0.13 -0.06 0.14 -0.04 1.79 1.96 1vmfB1 LYS 129 HG2 0.10 -0.09 -0.08 -0.04 1.46 1.35 1vmfB1 LYS 129 HG3 0.14 -0.03 -0.45 -0.04 1.46 1.08 1vmfB1 LYS 129 HD2 0.22 0.23 0.06 -0.04 1.69 2.16 1vmfB1 LYS 129 HD3 0.14 -0.09 -0.02 -0.04 1.68 1.67 1vmfB1 LYS 129 HE2 0.09 -0.14 -0.04 -0.04 2.99 2.85 1vmfB1 LYS 129 HE3 0.13 0.07 -0.09 -0.04 2.99 3.06 1vmfB1 LEU 130 H 0.35 0.74 0.38 -0.55 8.37 9.29 1vmfB1 LEU 130 HA 0.12 0.24 1.10 -0.75 4.35 5.05 1vmfB1 LEU 130 HB2 0.03 -0.03 0.07 -0.04 1.64 1.67 1vmfB1 LEU 130 HB3 -0.05 -0.02 -0.02 -0.04 1.64 1.52 1vmfB1 LEU 130 HG 0.25 0.13 -0.07 -0.04 1.64 1.91 1vmfB1 LEU 130 HD13 -0.53 -0.02 -0.10 -0.04 0.93 0.24 1vmfB1 LEU 130 HD23 0.18 -0.02 -0.26 -0.04 0.89 0.75 1vmfB1 LEU 131 H 0.06 0.62 0.37 -0.55 8.37 8.88 1vmfB1 LEU 131 HA 0.10 0.20 0.84 -0.75 4.35 4.73 1vmfB1 LEU 131 HB2 0.05 -0.11 0.13 -0.04 1.64 1.67 1vmfB1 LEU 131 HB3 0.05 0.05 -0.00 -0.04 1.64 1.70 1vmfB1 LEU 131 HG 0.08 0.02 -0.23 -0.04 1.64 1.47 1vmfB1 LEU 131 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.87 1vmfB1 LEU 131 HD23 0.06 0.03 0.05 -0.04 0.89 0.99 1vmfB1 THR 132 H 0.07 0.19 0.15 -0.55 8.28 8.14 1vmfB1 THR 132 HA -0.00 0.22 0.87 -0.75 4.39 4.72 1vmfB1 THR 132 HB 0.01 0.00 0.13 -0.04 4.32 4.41 1vmfB1 THR 132 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 1vmfB1 ASP 133 H 0.00 0.46 0.21 -0.55 8.40 8.52 1vmfB1 ASP 133 HA 0.01 0.08 0.18 -0.75 4.63 4.14 1vmfB1 ASP 133 HB2 -0.00 0.00 0.09 -0.04 2.71 2.76 1vmfB1 ASP 133 HB3 0.00 0.02 0.06 -0.04 2.70 2.74