============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 27 1.000 -6.337 9.213 -12.233 -99.200 -91.000 PHE 29 1.000 -3.224 5.428 -15.329 -99.200 -91.000 TYR 32 0.840 -5.168 14.620 -13.863 -99.200 -91.000 TRP 36 1.040 -0.465 1.088 -6.251 -99.200 -91.000 TRP6 36 1.020 -1.293 -1.157 -6.204 -99.200 -91.000 TYR 59 0.840 4.696 5.935 1.317 -99.200 -91.000 TYR 60 0.840 9.796 3.778 -4.067 -99.200 -91.000 PHE 68 1.000 8.039 -3.291 -2.823 -99.200 -91.000 TYR 80 0.840 0.202 -3.006 -15.213 -99.200 -91.000 TYR 94 0.840 -0.033 -5.204 -2.203 -99.200 -91.000 TYR 95 0.840 -8.216 -3.222 -0.427 -99.200 -91.000 TYR 102 0.840 -11.369 17.639 -9.732 -99.200 -91.000 PHE 104 1.000 -6.661 10.862 -0.953 -99.200 -91.000 TYR 106 0.840 -11.447 10.052 -6.869 -99.200 -91.000 TRP 107 1.040 -7.766 6.032 -6.277 -99.200 -91.000 TRP6 107 1.020 -6.615 5.449 -8.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vhpA7 GLU 1 HA -0.06 -0.11 0.19 -0.75 4.29 3.55 1vhpA7 GLU 1 HB2 -0.06 -0.05 0.05 -0.04 2.09 2.00 1vhpA7 GLU 1 HB3 -0.10 0.04 -0.00 -0.04 1.99 1.89 1vhpA7 GLU 1 HG2 -0.17 0.06 -0.02 -0.04 2.34 2.16 1vhpA7 GLU 1 HG3 -0.08 -0.05 0.05 -0.04 2.34 2.22 1vhpA7 VAL 2 H -0.19 0.03 0.06 -0.55 8.24 7.58 1vhpA7 VAL 2 HA -0.06 -0.06 0.38 -0.75 4.13 3.64 1vhpA7 VAL 2 HB -0.92 0.00 -0.02 -0.04 2.12 1.14 1vhpA7 VAL 2 HG13 -0.95 -0.03 -0.04 -0.04 0.97 -0.09 1vhpA7 VAL 2 HG23 -0.31 0.00 0.04 -0.04 0.95 0.65 1vhpA7 GLN 3 H -0.17 0.05 0.13 -0.55 8.47 7.94 1vhpA7 GLN 3 HA -0.34 -0.01 0.50 -0.75 4.36 3.75 1vhpA7 GLN 3 HB2 -0.16 0.36 -0.31 -0.04 2.15 2.00 1vhpA7 GLN 3 HB3 -0.14 -0.10 0.10 -0.04 2.02 1.84 1vhpA7 GLN 3 HG2 -0.10 -0.02 0.02 -0.04 2.40 2.25 1vhpA7 GLN 3 HG3 -0.14 -0.06 0.02 -0.04 2.39 2.18 1vhpA7 GLN 3 HE21 -0.11 -0.07 0.03 -0.04 6.97 6.78 1vhpA7 GLN 3 HE22 -0.10 -0.02 0.02 -0.04 7.69 7.55 1vhpA7 LEU 4 H -0.45 0.16 0.18 -0.55 8.37 7.72 1vhpA7 LEU 4 HA -0.17 0.16 0.38 -0.75 4.35 3.96 1vhpA7 LEU 4 HB2 -0.54 -0.11 0.03 -0.04 1.64 0.98 1vhpA7 LEU 4 HB3 -0.40 0.22 0.19 -0.04 1.64 1.60 1vhpA7 LEU 4 HG -5.51 0.04 -0.07 -0.04 1.64 -3.94 1vhpA7 LEU 4 HD13 -0.72 -0.12 -0.28 -0.04 0.93 -0.22 1vhpA7 LEU 4 HD23 -1.15 -0.00 0.05 -0.04 0.89 -0.25 1vhpA7 VAL 5 H 0.04 0.27 -0.02 -0.55 8.24 7.98 1vhpA7 VAL 5 HA 0.09 -0.12 0.54 -0.75 4.13 3.89 1vhpA7 VAL 5 HB -0.02 -0.04 -0.05 -0.04 2.12 1.97 1vhpA7 VAL 5 HG13 0.01 0.07 -0.05 -0.04 0.97 0.95 1vhpA7 VAL 5 HG23 -0.02 0.09 -0.04 -0.04 0.95 0.95 1vhpA7 GLU 6 H 0.20 -0.05 0.18 -0.55 8.60 8.38 1vhpA7 GLU 6 HA -0.16 0.15 0.61 -0.75 4.29 4.13 1vhpA7 GLU 6 HB2 0.17 0.09 0.01 -0.04 2.09 2.32 1vhpA7 GLU 6 HB3 0.31 -0.16 0.20 -0.04 1.99 2.29 1vhpA7 GLU 6 HG2 -0.12 0.06 0.10 -0.04 2.34 2.34 1vhpA7 GLU 6 HG3 0.14 -0.08 0.21 -0.04 2.34 2.57 1vhpA7 SER 7 H -0.22 0.49 0.31 -0.55 8.46 8.49 1vhpA7 SER 7 HA -0.05 0.05 0.32 -0.75 4.49 4.07 1vhpA7 SER 7 HB2 -0.08 -0.08 0.17 -0.04 3.95 3.93 1vhpA7 SER 7 HB3 -0.07 0.40 0.03 -0.04 3.93 4.24 1vhpA7 GLY 8 H -0.07 0.25 0.08 -0.55 8.43 8.15 1vhpA7 GLY 8 HA2 -0.08 0.07 0.32 -0.51 4.01 3.81 1vhpA7 GLY 8 HA3 -0.07 0.05 0.98 -0.51 4.01 4.45 1vhpA7 GLY 9 H 0.06 0.04 0.08 -0.55 8.43 8.07 1vhpA7 GLY 9 HA2 0.03 -0.07 0.37 -0.51 4.01 3.83 1vhpA7 GLY 9 HA3 0.02 0.20 0.80 -0.51 4.01 4.52 1vhpA7 GLY 10 H 0.03 0.21 0.25 -0.55 8.43 8.38 1vhpA7 GLY 10 HA2 0.03 0.15 0.47 -0.51 4.01 4.16 1vhpA7 GLY 10 HA3 0.05 -0.08 0.48 -0.51 4.01 3.95 1vhpA7 LEU 11 H 0.03 0.28 0.26 -0.55 8.37 8.40 1vhpA7 LEU 11 HA 0.03 0.34 1.08 -0.75 4.35 5.04 1vhpA7 LEU 11 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 1vhpA7 LEU 11 HB3 0.02 -0.13 0.22 -0.04 1.64 1.71 1vhpA7 LEU 11 HG 0.02 -0.04 -0.52 -0.04 1.64 1.06 1vhpA7 LEU 11 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 1vhpA7 LEU 11 HD23 0.01 0.02 -0.08 -0.04 0.89 0.81 1vhpA7 VAL 12 H 0.04 0.20 0.17 -0.55 8.24 8.09 1vhpA7 VAL 12 HA 0.05 -0.03 0.82 -0.75 4.13 4.21 1vhpA7 VAL 12 HB 0.08 -0.04 0.18 -0.04 2.12 2.30 1vhpA7 VAL 12 HG13 0.08 0.01 -0.12 -0.04 0.97 0.90 1vhpA7 VAL 12 HG23 0.07 -0.03 -0.24 -0.04 0.95 0.71 1vhpA7 GLN 13 H 0.03 0.14 -0.03 -0.55 8.47 8.07 1vhpA7 GLN 13 HA 0.03 0.03 0.20 -0.75 4.36 3.86 1vhpA7 GLN 13 HB2 0.02 -0.04 0.04 -0.04 2.15 2.12 1vhpA7 GLN 13 HB3 0.02 0.21 -0.14 -0.04 2.02 2.07 1vhpA7 GLN 13 HG2 0.02 0.08 0.06 -0.04 2.40 2.52 1vhpA7 GLN 13 HG3 0.02 -0.16 0.09 -0.04 2.39 2.30 1vhpA7 GLN 13 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 1vhpA7 GLN 13 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 1vhpA7 PRO 14 HA 0.03 0.32 0.29 -0.51 4.44 4.57 1vhpA7 PRO 14 HB2 0.02 0.09 0.05 -0.04 2.28 2.39 1vhpA7 PRO 14 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 1vhpA7 PRO 14 HG2 0.02 0.06 0.06 -0.04 2.03 2.13 1vhpA7 PRO 14 HG3 0.02 0.11 -0.03 -0.04 2.03 2.08 1vhpA7 PRO 14 HD2 0.02 0.09 0.09 -0.04 3.68 3.84 1vhpA7 PRO 14 HD3 0.02 0.11 -0.01 -0.04 3.65 3.73 1vhpA7 GLY 15 H 0.04 0.18 0.13 -0.55 8.43 8.24 1vhpA7 GLY 15 HA2 0.04 -0.05 0.33 -0.51 4.01 3.82 1vhpA7 GLY 15 HA3 0.03 0.14 0.59 -0.51 4.01 4.26 1vhpA7 GLY 16 H 0.05 0.21 -0.17 -0.55 8.43 7.98 1vhpA7 GLY 16 HA2 0.03 0.18 0.46 -0.51 4.01 4.17 1vhpA7 GLY 16 HA3 0.04 -0.21 0.19 -0.51 4.01 3.52 1vhpA7 SER 17 H 0.04 0.12 0.12 -0.55 8.46 8.19 1vhpA7 SER 17 HA 0.03 -0.06 0.08 -0.75 4.49 3.79 1vhpA7 SER 17 HB2 0.03 0.07 0.28 -0.04 3.95 4.29 1vhpA7 SER 17 HB3 0.03 -0.01 -0.36 -0.04 3.93 3.54 1vhpA7 LEU 18 H -0.01 0.34 0.15 -0.55 8.37 8.30 1vhpA7 LEU 18 HA 0.04 0.21 0.94 -0.75 4.35 4.79 1vhpA7 LEU 18 HB2 0.06 0.08 0.02 -0.04 1.64 1.77 1vhpA7 LEU 18 HB3 0.08 -0.01 -0.06 -0.04 1.64 1.61 1vhpA7 LEU 18 HG 0.05 -0.04 -0.25 -0.04 1.64 1.36 1vhpA7 LEU 18 HD13 0.06 0.05 -0.59 -0.04 0.93 0.41 1vhpA7 LEU 18 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.88 1vhpA7 ARG 19 H 0.07 0.11 -0.01 -0.55 8.46 8.09 1vhpA7 ARG 19 HA 0.10 0.35 0.91 -0.75 4.34 4.95 1vhpA7 ARG 19 HB2 0.06 0.01 -0.13 -0.04 1.90 1.81 1vhpA7 ARG 19 HB3 0.10 0.06 0.20 -0.04 1.80 2.11 1vhpA7 ARG 19 HG2 0.28 0.01 -0.02 -0.04 1.67 1.90 1vhpA7 ARG 19 HG3 0.27 -0.02 -0.05 -0.04 1.67 1.83 1vhpA7 ARG 19 HD2 0.01 -0.05 -0.09 -0.04 3.22 3.06 1vhpA7 ARG 19 HD3 0.03 0.01 -0.08 -0.04 3.22 3.14 1vhpA7 LEU 20 H 0.19 0.27 0.14 -0.55 8.37 8.42 1vhpA7 LEU 20 HA 0.09 -0.08 1.02 -0.75 4.35 4.63 1vhpA7 LEU 20 HB2 0.79 -0.01 0.15 -0.04 1.64 2.53 1vhpA7 LEU 20 HB3 0.53 0.03 0.31 -0.04 1.64 2.47 1vhpA7 LEU 20 HG 0.54 0.05 0.02 -0.04 1.64 2.21 1vhpA7 LEU 20 HD13 0.14 0.01 -0.08 -0.04 0.93 0.96 1vhpA7 LEU 20 HD23 0.20 -0.06 -0.10 -0.04 0.89 0.89 1vhpA7 SER 21 H -0.25 0.16 0.37 -0.55 8.46 8.20 1vhpA7 SER 21 HA -0.63 0.05 0.40 -0.75 4.49 3.56 1vhpA7 SER 21 HB2 -0.81 -0.14 -0.03 -0.04 3.95 2.93 1vhpA7 SER 21 HB3 -1.33 0.05 0.19 -0.04 3.93 2.80 1vhpA7 CYS 22 H -0.61 0.40 0.20 -0.55 8.50 7.95 1vhpA7 CYS 22 HA -0.37 -0.05 0.83 -0.75 4.58 4.24 1vhpA7 CYS 22 HB2 -0.43 -0.01 0.07 -0.04 2.97 2.56 1vhpA7 CYS 22 HB3 0.31 0.12 0.01 -0.04 2.97 3.37 1vhpA7 ALA 23 H -0.05 0.41 -0.25 -0.55 8.40 7.96 1vhpA7 ALA 23 HA -0.01 0.18 0.49 -0.75 4.34 4.24 1vhpA7 ALA 23 HB3 -0.02 -0.05 0.16 -0.04 1.41 1.46 1vhpA7 ALA 24 H 0.11 0.50 0.36 -0.55 8.40 8.83 1vhpA7 ALA 24 HA -0.06 0.28 0.67 -0.75 4.34 4.49 1vhpA7 ALA 24 HB3 0.32 0.04 -0.04 -0.04 1.41 1.69 1vhpA7 SER 25 H -0.15 0.40 0.37 -0.55 8.46 8.54 1vhpA7 SER 25 HA -0.21 0.02 0.72 -0.75 4.49 4.27 1vhpA7 SER 25 HB2 -0.04 0.08 -0.13 -0.04 3.95 3.83 1vhpA7 SER 25 HB3 -0.08 0.06 0.03 -0.04 3.93 3.90 1vhpA7 GLY 26 H -0.15 0.16 0.09 -0.55 8.43 7.98 1vhpA7 GLY 26 HA2 -0.08 0.03 0.37 -0.51 4.01 3.83 1vhpA7 GLY 26 HA3 -0.09 0.36 0.56 -0.51 4.01 4.33 1vhpA7 PHE 27 H -0.15 0.31 -0.55 -0.55 8.34 7.40 1vhpA7 PHE 27 HA -0.31 0.20 0.67 -0.75 4.62 4.43 1vhpA7 PHE 27 HB2 -0.68 0.02 0.01 -0.04 3.15 2.46 1vhpA7 PHE 27 HB3 -0.36 -0.03 -0.01 -0.04 3.06 2.63 1vhpA7 PHE 27 HD2 -0.17 -0.12 -0.10 -0.04 7.28 6.85 1vhpA7 PHE 27 HE2 0.04 0.03 -0.18 -0.04 7.38 7.22 1vhpA7 PHE 27 HZ 0.70 -0.08 0.00 -0.04 7.32 7.89 1vhpA7 THR 28 H -0.82 -0.04 -0.36 -0.55 8.28 6.52 1vhpA7 THR 28 HA -1.53 0.09 0.18 -0.75 4.39 2.38 1vhpA7 THR 28 HB -0.25 -0.07 0.14 -0.04 4.32 4.09 1vhpA7 THR 28 HG23 -0.11 0.02 -0.41 -0.04 1.22 0.68 1vhpA7 PHE 29 H -0.19 -0.22 0.15 -0.55 8.34 7.52 1vhpA7 PHE 29 HA 0.27 0.23 0.47 -0.75 4.62 4.84 1vhpA7 PHE 29 HB2 0.03 -0.04 -0.19 -0.04 3.15 2.91 1vhpA7 PHE 29 HB3 0.13 0.06 -0.10 -0.04 3.06 3.12 1vhpA7 PHE 29 HD2 0.01 -0.02 -0.18 -0.04 7.28 7.05 1vhpA7 PHE 29 HE2 -0.08 0.23 -0.31 -0.04 7.38 7.18 1vhpA7 PHE 29 HZ -0.09 -0.17 0.20 -0.04 7.32 7.21 1vhpA7 SER 30 H 0.29 -0.03 0.14 -0.55 8.46 8.31 1vhpA7 SER 30 HA 0.17 0.23 0.64 -0.75 4.49 4.77 1vhpA7 SER 30 HB2 0.15 -0.05 0.03 -0.04 3.95 4.04 1vhpA7 SER 30 HB3 0.09 0.01 -0.03 -0.04 3.93 3.97 1vhpA7 SER 31 H 0.10 -0.14 0.04 -0.55 8.46 7.91 1vhpA7 SER 31 HA -0.14 0.06 0.35 -0.75 4.49 4.01 1vhpA7 SER 31 HB2 -0.05 -0.09 0.09 -0.04 3.95 3.86 1vhpA7 SER 31 HB3 0.17 0.22 0.07 -0.04 3.93 4.34 1vhpA7 TYR 32 H 0.55 0.09 -0.57 -0.55 8.29 7.81 1vhpA7 TYR 32 HA 0.10 0.16 0.81 -0.75 4.56 4.88 1vhpA7 TYR 32 HB2 0.22 0.05 0.04 -0.04 3.06 3.32 1vhpA7 TYR 32 HB3 0.10 -0.04 0.09 -0.04 2.98 3.10 1vhpA7 TYR 32 HD2 0.22 0.01 -0.07 -0.04 7.15 7.26 1vhpA7 TYR 32 HE2 0.00 0.01 -0.05 -0.04 6.85 6.78 1vhpA7 ALA 33 H 0.15 0.37 -0.40 -0.55 8.40 7.98 1vhpA7 ALA 33 HA 0.12 0.11 0.49 -0.75 4.34 4.31 1vhpA7 ALA 33 HB3 0.07 -0.03 0.11 -0.04 1.41 1.51 1vhpA7 MET 34 H 0.05 0.35 0.13 -0.55 8.47 8.45 1vhpA7 MET 34 HA -0.14 -0.11 0.54 -0.75 4.52 4.06 1vhpA7 MET 34 HB2 0.38 0.48 -0.25 -0.04 2.15 2.72 1vhpA7 MET 34 HB3 0.11 -0.13 -0.08 -0.04 2.03 1.89 1vhpA7 MET 34 HG2 -0.29 -0.05 0.06 -0.04 2.63 2.31 1vhpA7 MET 34 HG3 0.31 -0.02 -0.03 -0.04 2.56 2.78 1vhpA7 MET 34 HE3 -0.21 -0.03 -0.23 -0.04 2.10 1.59 1vhpA7 SER 35 H -0.36 0.40 0.41 -0.55 8.46 8.36 1vhpA7 SER 35 HA -0.03 -0.04 1.06 -0.75 4.49 4.73 1vhpA7 SER 35 HB2 -0.22 0.22 0.08 -0.04 3.95 3.98 1vhpA7 SER 35 HB3 -0.17 -0.04 0.05 -0.04 3.93 3.73 1vhpA7 TRP 36 H -0.08 0.30 0.28 -0.55 7.97 7.92 1vhpA7 TRP 36 HA -0.17 0.18 0.50 -0.75 4.62 4.36 1vhpA7 TRP 36 HB2 -0.18 -0.25 0.22 -0.04 3.23 2.98 1vhpA7 TRP 36 HB3 -0.33 0.15 -0.80 -0.04 3.23 2.21 1vhpA7 TRP 36 HD1 -0.14 0.08 -0.20 -0.04 7.22 6.92 1vhpA7 TRP 36 HE1 -0.11 0.05 -0.29 -0.04 10.20 9.81 1vhpA7 TRP 36 HE3 0.03 -0.14 -0.19 -0.04 7.59 7.25 1vhpA7 TRP 36 HZ2 -0.07 -0.02 -0.21 -0.04 7.44 7.09 1vhpA7 TRP 36 HZ3 0.11 -0.09 -0.06 -0.04 7.13 7.05 1vhpA7 TRP 36 HH2 0.13 -0.04 0.09 -0.04 7.19 7.33 1vhpA7 VAL 37 H 0.22 0.39 -0.22 -0.55 8.24 8.07 1vhpA7 VAL 37 HA -0.25 -0.14 0.31 -0.75 4.13 3.29 1vhpA7 VAL 37 HB -0.64 -0.13 0.63 -0.04 2.12 1.94 1vhpA7 VAL 37 HG13 -0.96 0.01 0.14 -0.04 0.97 0.11 1vhpA7 VAL 37 HG23 -2.42 0.01 -0.32 -0.04 0.95 -1.82 1vhpA7 ARG 38 H 0.08 0.44 0.25 -0.55 8.46 8.67 1vhpA7 ARG 38 HA 0.04 -0.26 0.13 -0.75 4.34 3.50 1vhpA7 ARG 38 HB2 0.08 0.51 0.77 -0.04 1.90 3.22 1vhpA7 ARG 38 HB3 0.04 -0.01 0.23 -0.04 1.80 2.01 1vhpA7 ARG 38 HG2 -0.02 0.02 -0.00 -0.04 1.67 1.63 1vhpA7 ARG 38 HG3 -0.02 -0.14 -0.09 -0.04 1.67 1.38 1vhpA7 ARG 38 HD2 -0.14 -0.08 -0.19 -0.04 3.22 2.78 1vhpA7 ARG 38 HD3 -0.12 -0.31 -0.90 -0.04 3.22 1.84 1vhpA7 GLN 39 H 0.20 0.36 0.41 -0.55 8.47 8.88 1vhpA7 GLN 39 HA 0.08 -0.01 0.30 -0.75 4.36 3.98 1vhpA7 GLN 39 HB2 0.47 0.07 -0.63 -0.04 2.15 2.02 1vhpA7 GLN 39 HB3 0.30 -0.23 -0.46 -0.04 2.02 1.60 1vhpA7 GLN 39 HG2 0.20 -0.02 -0.04 -0.04 2.40 2.50 1vhpA7 GLN 39 HG3 0.10 -0.05 0.09 -0.04 2.39 2.50 1vhpA7 GLN 39 HE21 -0.05 -0.04 -0.02 -0.04 6.97 6.82 1vhpA7 GLN 39 HE22 -0.00 0.06 0.00 -0.04 7.69 7.71 1vhpA7 ALA 40 H 0.07 0.31 0.12 -0.55 8.40 8.35 1vhpA7 ALA 40 HA 0.02 -0.22 0.38 -0.75 4.34 3.76 1vhpA7 ALA 40 HB3 0.06 0.26 -0.03 -0.04 1.41 1.66 1vhpA7 PRO 41 HA 0.02 0.13 0.43 -0.51 4.44 4.50 1vhpA7 PRO 41 HB2 0.01 -0.14 0.22 -0.04 2.28 2.33 1vhpA7 PRO 41 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1vhpA7 PRO 41 HG2 0.02 -0.02 0.06 -0.04 2.03 2.06 1vhpA7 PRO 41 HG3 0.01 -0.06 -0.06 -0.04 2.03 1.88 1vhpA7 PRO 41 HD2 0.03 0.25 0.22 -0.04 3.68 4.14 1vhpA7 PRO 41 HD3 0.00 -0.04 -0.23 -0.04 3.65 3.34 1vhpA7 GLY 42 H 0.01 0.17 0.11 -0.55 8.43 8.18 1vhpA7 GLY 42 HA2 0.01 0.15 0.58 -0.51 4.01 4.24 1vhpA7 GLY 42 HA3 0.01 0.03 0.36 -0.51 4.01 3.90 1vhpA7 LYS 43 H 0.02 -0.01 -0.76 -0.55 8.42 7.12 1vhpA7 LYS 43 HA 0.02 0.08 0.53 -0.75 4.32 4.19 1vhpA7 LYS 43 HB2 0.03 -0.10 0.07 -0.04 1.87 1.83 1vhpA7 LYS 43 HB3 0.04 0.09 0.04 -0.04 1.79 1.92 1vhpA7 LYS 43 HG2 0.04 0.06 0.15 -0.04 1.46 1.66 1vhpA7 LYS 43 HG3 0.02 -0.03 0.14 -0.04 1.46 1.56 1vhpA7 LYS 43 HD2 0.03 -0.06 0.09 -0.04 1.69 1.70 1vhpA7 LYS 43 HD3 0.05 0.09 0.09 -0.04 1.68 1.87 1vhpA7 LYS 43 HE2 0.03 -0.05 0.05 -0.04 2.99 2.98 1vhpA7 LYS 43 HE3 0.02 -0.03 0.06 -0.04 2.99 3.00 1vhpA7 GLU 44 H 0.02 0.05 -0.83 -0.55 8.60 7.29 1vhpA7 GLU 44 HA 0.01 -0.02 0.21 -0.75 4.29 3.74 1vhpA7 GLU 44 HB2 0.01 -0.12 0.09 -0.04 2.09 2.02 1vhpA7 GLU 44 HB3 0.01 -0.00 -0.16 -0.04 1.99 1.79 1vhpA7 GLU 44 HG2 0.02 0.11 -0.36 -0.04 2.34 2.07 1vhpA7 GLU 44 HG3 0.02 0.20 -0.21 -0.04 2.34 2.31 1vhpA7 ARG 45 H 0.01 0.01 0.05 -0.55 8.46 7.98 1vhpA7 ARG 45 HA 0.06 -0.07 0.14 -0.75 4.34 3.70 1vhpA7 ARG 45 HB2 0.01 0.01 0.03 -0.04 1.90 1.91 1vhpA7 ARG 45 HB3 0.02 -0.13 -0.01 -0.04 1.80 1.64 1vhpA7 ARG 45 HG2 0.03 -0.06 -0.52 -0.04 1.67 1.08 1vhpA7 ARG 45 HG3 0.00 0.02 -0.15 -0.04 1.67 1.50 1vhpA7 ARG 45 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.12 1vhpA7 ARG 45 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.18 1vhpA7 GLU 46 H 0.06 -0.13 0.09 -0.55 8.60 8.08 1vhpA7 GLU 46 HA 0.03 -0.00 0.44 -0.75 4.29 4.00 1vhpA7 GLU 46 HB2 0.10 0.52 -0.14 -0.04 2.09 2.52 1vhpA7 GLU 46 HB3 0.23 -0.04 0.21 -0.04 1.99 2.34 1vhpA7 GLU 46 HG2 0.04 0.00 0.03 -0.04 2.34 2.37 1vhpA7 GLU 46 HG3 0.05 0.02 0.15 -0.04 2.34 2.52 1vhpA7 ILE 47 H -0.02 0.14 0.08 -0.55 8.25 7.90 1vhpA7 ILE 47 HA -0.25 -0.00 0.52 -0.75 4.18 3.70 1vhpA7 ILE 47 HB -0.07 0.05 -0.01 -0.04 1.89 1.82 1vhpA7 ILE 47 HG12 -0.31 0.12 -0.02 -0.04 1.49 1.24 1vhpA7 ILE 47 HG13 -0.27 0.07 -0.13 -0.04 1.21 0.84 1vhpA7 ILE 47 HG23 0.17 -0.06 -0.28 -0.04 0.93 0.72 1vhpA7 ILE 47 HD13 -0.03 -0.02 -0.13 -0.04 0.88 0.65 1vhpA7 VAL 48 H -0.51 0.22 0.30 -0.55 8.24 7.71 1vhpA7 VAL 48 HA 0.10 0.18 0.85 -0.75 4.13 4.51 1vhpA7 VAL 48 HB -1.00 0.02 -0.01 -0.04 2.12 1.09 1vhpA7 VAL 48 HG13 -0.37 0.00 -0.13 -0.04 0.97 0.44 1vhpA7 VAL 48 HG23 -1.16 0.01 -0.28 -0.04 0.95 -0.52 1vhpA7 SER 49 H -0.53 0.38 0.27 -0.55 8.46 8.04 1vhpA7 SER 49 HA -0.10 0.06 -0.07 -0.75 4.49 3.63 1vhpA7 SER 49 HB2 -0.17 -0.13 -0.72 -0.04 3.95 2.90 1vhpA7 SER 49 HB3 -0.05 -0.02 -0.13 -0.04 3.93 3.69 1vhpA7 ALA 50 H -0.06 0.19 0.43 -0.55 8.40 8.41 1vhpA7 ALA 50 HA 0.11 0.25 0.70 -0.75 4.34 4.63 1vhpA7 ALA 50 HB3 -0.01 -0.03 0.02 -0.04 1.41 1.34 1vhpA7 VAL 51 H 0.03 0.37 -0.02 -0.55 8.24 8.07 1vhpA7 VAL 51 HA 0.07 0.50 0.84 -0.75 4.13 4.78 1vhpA7 VAL 51 HB 0.05 0.05 0.01 -0.04 2.12 2.19 1vhpA7 VAL 51 HG13 0.08 -0.06 0.12 -0.04 0.97 1.07 1vhpA7 VAL 51 HG23 0.07 0.07 0.08 -0.04 0.95 1.12 1vhpA7 SER 52 H 0.07 0.18 -0.24 -0.55 8.46 7.92 1vhpA7 SER 52 HA 0.04 0.19 0.92 -0.75 4.49 4.89 1vhpA7 SER 52 HB2 0.01 -0.05 -0.15 -0.04 3.95 3.71 1vhpA7 SER 52 HB3 0.04 0.02 -0.08 -0.04 3.93 3.87 1vhpA7 GLY 53 H 0.04 0.21 0.11 -0.55 8.43 8.25 1vhpA7 GLY 53 HA2 0.04 0.07 0.39 -0.51 4.01 4.00 1vhpA7 GLY 53 HA3 0.04 0.05 0.41 -0.51 4.01 4.00 1vhpA7 SER 54 H 0.03 0.15 0.06 -0.55 8.46 8.16 1vhpA7 SER 54 HA 0.02 0.09 0.31 -0.75 4.49 4.15 1vhpA7 SER 54 HB2 0.02 0.04 0.15 -0.04 3.95 4.13 1vhpA7 SER 54 HB3 0.01 0.03 0.15 -0.04 3.93 4.08 1vhpA7 GLY 55 H 0.05 -0.14 -1.31 -0.55 8.43 6.48 1vhpA7 GLY 55 HA2 0.06 -0.04 0.03 -0.51 4.01 3.55 1vhpA7 GLY 55 HA3 0.04 0.06 0.46 -0.51 4.01 4.06 1vhpA7 GLY 56 H 0.04 0.22 -0.60 -0.55 8.43 7.54 1vhpA7 GLY 56 HA2 0.04 -0.06 0.34 -0.51 4.01 3.82 1vhpA7 GLY 56 HA3 0.04 -0.08 0.34 -0.51 4.01 3.80 1vhpA7 SER 57 H 0.06 0.20 0.00 -0.55 8.46 8.18 1vhpA7 SER 57 HA 0.08 -0.04 0.34 -0.75 4.49 4.12 1vhpA7 SER 57 HB2 0.06 0.03 -0.46 -0.04 3.95 3.54 1vhpA7 SER 57 HB3 0.08 -0.38 -0.17 -0.04 3.93 3.42 1vhpA7 THR 58 H 0.15 0.20 0.24 -0.55 8.28 8.31 1vhpA7 THR 58 HA 0.11 0.29 0.70 -0.75 4.39 4.74 1vhpA7 THR 58 HB 0.25 -0.07 0.16 -0.04 4.32 4.62 1vhpA7 THR 58 HG23 0.12 0.10 -0.08 -0.04 1.22 1.32 1vhpA7 TYR 59 H 0.00 0.23 0.40 -0.55 8.29 8.37 1vhpA7 TYR 59 HA 0.17 0.27 0.93 -0.75 4.56 5.18 1vhpA7 TYR 59 HB2 -0.04 -0.06 -0.13 -0.04 3.06 2.79 1vhpA7 TYR 59 HB3 -0.09 -0.11 -0.17 -0.04 2.98 2.56 1vhpA7 TYR 59 HD2 -0.00 -0.07 -0.20 -0.04 7.15 6.84 1vhpA7 TYR 59 HE2 0.00 0.02 -0.06 -0.04 6.85 6.77 1vhpA7 TYR 60 H -0.03 0.25 -0.10 -0.55 8.29 7.87 1vhpA7 TYR 60 HA 0.19 0.41 0.63 -0.75 4.56 5.04 1vhpA7 TYR 60 HB2 -0.11 -0.05 0.01 -0.04 3.06 2.87 1vhpA7 TYR 60 HB3 0.01 0.03 -0.07 -0.04 2.98 2.91 1vhpA7 TYR 60 HD2 0.03 -0.15 -0.31 -0.04 7.15 6.68 1vhpA7 TYR 60 HE2 0.03 0.14 -0.08 -0.04 6.85 6.90 1vhpA7 ALA 61 H 0.11 -0.08 -0.58 -0.55 8.40 7.30 1vhpA7 ALA 61 HA -0.00 0.11 -0.09 -0.75 4.34 3.61 1vhpA7 ALA 61 HB3 -0.26 -0.01 0.01 -0.04 1.41 1.10 1vhpA7 ASP 62 H -0.14 -0.02 0.20 -0.55 8.40 7.90 1vhpA7 ASP 62 HA -0.06 0.24 0.93 -0.75 4.63 4.98 1vhpA7 ASP 62 HB2 -0.04 -0.04 0.11 -0.04 2.71 2.71 1vhpA7 ASP 62 HB3 -0.03 0.06 -0.02 -0.04 2.70 2.67 1vhpA7 SER 63 H -0.13 0.06 0.20 -0.55 8.46 8.05 1vhpA7 SER 63 HA -0.09 0.19 0.67 -0.75 4.49 4.51 1vhpA7 SER 63 HB2 -0.08 -0.06 0.14 -0.04 3.95 3.91 1vhpA7 SER 63 HB3 -0.09 0.08 0.02 -0.04 3.93 3.90 1vhpA7 VAL 64 H -0.33 -0.06 -0.22 -0.55 8.24 7.08 1vhpA7 VAL 64 HA -0.22 0.24 0.62 -0.75 4.13 4.02 1vhpA7 VAL 64 HB -0.80 0.08 -0.13 -0.04 2.12 1.22 1vhpA7 VAL 64 HG13 -0.63 -0.02 -0.09 -0.04 0.97 0.18 1vhpA7 VAL 64 HG23 -1.83 -0.07 -0.34 -0.04 0.95 -1.33 1vhpA7 LYS 65 H -0.17 0.13 -0.62 -0.55 8.42 7.21 1vhpA7 LYS 65 HA -0.13 -0.04 0.28 -0.75 4.32 3.68 1vhpA7 LYS 65 HB2 -0.17 -0.05 0.02 -0.04 1.87 1.63 1vhpA7 LYS 65 HB3 -0.13 0.15 0.03 -0.04 1.79 1.80 1vhpA7 LYS 65 HG2 -0.13 0.02 -0.41 -0.04 1.46 0.89 1vhpA7 LYS 65 HG3 -0.11 -0.02 -0.08 -0.04 1.46 1.21 1vhpA7 LYS 65 HD2 -0.12 -0.11 -0.31 -0.04 1.69 1.12 1vhpA7 LYS 65 HD3 -0.09 -0.01 -0.10 -0.04 1.68 1.45 1vhpA7 LYS 65 HE2 -0.10 0.11 0.08 -0.04 2.99 3.03 1vhpA7 LYS 65 HE3 -0.11 -0.19 -0.05 -0.04 2.99 2.61 1vhpA7 GLY 66 H -0.52 0.07 0.15 -0.55 8.43 7.59 1vhpA7 GLY 66 HA2 -0.34 -0.02 0.36 -0.51 4.01 3.50 1vhpA7 GLY 66 HA3 -0.18 0.03 0.37 -0.51 4.01 3.72 1vhpA7 ARG 67 H -0.02 0.06 -0.18 -0.55 8.46 7.77 1vhpA7 ARG 67 HA 0.06 0.05 0.56 -0.75 4.34 4.25 1vhpA7 ARG 67 HB2 -0.02 0.08 -0.18 -0.04 1.90 1.74 1vhpA7 ARG 67 HB3 -0.05 0.08 -0.10 -0.04 1.80 1.68 1vhpA7 ARG 67 HG2 0.08 -0.11 0.05 -0.04 1.67 1.64 1vhpA7 ARG 67 HG3 0.11 -0.05 0.21 -0.04 1.67 1.91 1vhpA7 ARG 67 HD2 0.01 0.07 0.04 -0.04 3.22 3.30 1vhpA7 ARG 67 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 1vhpA7 PHE 68 H 0.42 0.01 0.17 -0.55 8.34 8.38 1vhpA7 PHE 68 HA 0.10 0.18 0.91 -0.75 4.62 5.06 1vhpA7 PHE 68 HB2 0.30 -0.04 -0.05 -0.04 3.15 3.32 1vhpA7 PHE 68 HB3 0.06 0.06 0.05 -0.04 3.06 3.19 1vhpA7 PHE 68 HD2 -0.01 0.37 0.09 -0.04 7.28 7.69 1vhpA7 PHE 68 HE2 -0.06 0.11 0.02 -0.04 7.38 7.41 1vhpA7 PHE 68 HZ 0.00 0.04 -0.10 -0.04 7.32 7.22 1vhpA7 THR 69 H -0.09 0.32 0.18 -0.55 8.28 8.15 1vhpA7 THR 69 HA 0.13 0.14 0.82 -0.75 4.39 4.72 1vhpA7 THR 69 HB 0.10 0.08 -0.25 -0.04 4.32 4.21 1vhpA7 THR 69 HG23 -0.01 0.04 0.15 -0.04 1.22 1.36 1vhpA7 ILE 70 H -0.14 0.22 0.10 -0.55 8.25 7.87 1vhpA7 ILE 70 HA 0.03 0.06 0.56 -0.75 4.18 4.07 1vhpA7 ILE 70 HB -0.12 -0.09 0.12 -0.04 1.89 1.76 1vhpA7 ILE 70 HG12 0.05 0.01 -0.21 -0.04 1.49 1.30 1vhpA7 ILE 70 HG13 0.05 0.03 -0.28 -0.04 1.21 0.97 1vhpA7 ILE 70 HG23 -0.04 0.02 0.19 -0.04 0.93 1.06 1vhpA7 ILE 70 HD13 0.23 -0.01 -0.31 -0.04 0.88 0.74 1vhpA7 SER 71 H 0.05 0.22 0.24 -0.55 8.46 8.43 1vhpA7 SER 71 HA 0.01 0.06 0.50 -0.75 4.49 4.31 1vhpA7 SER 71 HB2 0.05 -0.06 -0.14 -0.04 3.95 3.76 1vhpA7 SER 71 HB3 0.03 -0.08 -0.14 -0.04 3.93 3.70 1vhpA7 ARG 72 H -0.02 0.23 0.22 -0.55 8.46 8.33 1vhpA7 ARG 72 HA -0.09 -0.05 1.01 -0.75 4.34 4.46 1vhpA7 ARG 72 HB2 -0.03 -0.03 -0.05 -0.04 1.90 1.74 1vhpA7 ARG 72 HB3 -0.16 -0.08 -0.01 -0.04 1.80 1.51 1vhpA7 ARG 72 HG2 -0.01 0.31 -1.08 -0.04 1.67 0.85 1vhpA7 ARG 72 HG3 0.02 0.10 -0.25 -0.04 1.67 1.49 1vhpA7 ARG 72 HD2 0.03 -0.09 -0.19 -0.04 3.22 2.93 1vhpA7 ARG 72 HD3 0.05 0.08 -0.22 -0.04 3.22 3.09 1vhpA7 ASP 73 H -0.47 0.34 0.17 -0.55 8.40 7.89 1vhpA7 ASP 73 HA -0.11 0.09 0.81 -0.75 4.63 4.67 1vhpA7 ASP 73 HB2 0.03 -0.07 -0.17 -0.04 2.71 2.46 1vhpA7 ASP 73 HB3 -0.09 -0.11 0.14 -0.04 2.70 2.59 1vhpA7 ASN 74 H -0.01 0.20 -0.01 -0.55 8.53 8.16 1vhpA7 ASN 74 HA 0.46 -0.03 0.38 -0.75 4.76 4.82 1vhpA7 ASN 74 HB2 0.08 0.04 0.12 -0.04 2.88 3.08 1vhpA7 ASN 74 HB3 0.06 -0.06 0.18 -0.04 2.79 2.92 1vhpA7 ASN 74 HD21 0.03 0.04 -0.07 -0.04 7.03 6.99 1vhpA7 ASN 74 HD22 0.04 -0.01 -0.05 -0.04 7.74 7.69 1vhpA7 SER 75 H 0.05 0.14 -0.02 -0.55 8.46 8.08 1vhpA7 SER 75 HA 0.07 0.12 0.56 -0.75 4.49 4.48 1vhpA7 SER 75 HB2 0.02 0.03 0.13 -0.04 3.95 4.09 1vhpA7 SER 75 HB3 0.02 0.05 0.18 -0.04 3.93 4.14 1vhpA7 LYS 76 H 0.13 0.37 -0.67 -0.55 8.42 7.70 1vhpA7 LYS 76 HA 0.04 0.19 0.79 -0.75 4.32 4.58 1vhpA7 LYS 76 HB2 -0.00 0.07 -0.07 -0.04 1.87 1.82 1vhpA7 LYS 76 HB3 0.03 0.01 0.05 -0.04 1.79 1.84 1vhpA7 LYS 76 HG2 -0.03 0.01 -0.14 -0.04 1.46 1.26 1vhpA7 LYS 76 HG3 0.00 0.22 -0.41 -0.04 1.46 1.23 1vhpA7 LYS 76 HD2 0.01 -0.29 -0.67 -0.04 1.69 0.70 1vhpA7 LYS 76 HD3 -0.04 -0.07 -0.39 -0.04 1.68 1.14 1vhpA7 LYS 76 HE2 -0.07 0.08 -0.07 -0.04 2.99 2.89 1vhpA7 LYS 76 HE3 -0.03 0.08 -0.12 -0.04 2.99 2.88 1vhpA7 ASN 77 H 0.29 0.15 0.21 -0.55 8.53 8.64 1vhpA7 ASN 77 HA 0.31 0.05 0.59 -0.75 4.76 4.96 1vhpA7 ASN 77 HB2 0.07 0.20 0.38 -0.04 2.88 3.48 1vhpA7 ASN 77 HB3 0.06 -0.06 0.26 -0.04 2.79 3.01 1vhpA7 ASN 77 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.91 1vhpA7 ASN 77 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1vhpA7 THR 78 H -0.27 0.35 0.03 -0.55 8.28 7.85 1vhpA7 THR 78 HA -0.14 0.24 0.34 -0.75 4.39 4.08 1vhpA7 THR 78 HB -0.05 0.16 0.05 -0.04 4.32 4.43 1vhpA7 THR 78 HG23 0.04 0.00 -0.45 -0.04 1.22 0.77 1vhpA7 LEU 79 H -0.43 0.24 0.19 -0.55 8.37 7.82 1vhpA7 LEU 79 HA -0.19 -0.11 0.90 -0.75 4.35 4.20 1vhpA7 LEU 79 HB2 -0.14 0.44 0.21 -0.04 1.64 2.10 1vhpA7 LEU 79 HB3 -0.38 -0.14 -0.05 -0.04 1.64 1.03 1vhpA7 LEU 79 HG -0.45 -0.23 0.07 -0.04 1.64 0.99 1vhpA7 LEU 79 HD13 -0.15 0.03 -0.20 -0.04 0.93 0.57 1vhpA7 LEU 79 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 1vhpA7 TYR 80 H 0.17 0.09 -0.44 -0.55 8.29 7.56 1vhpA7 TYR 80 HA -0.13 0.30 1.06 -0.75 4.56 5.03 1vhpA7 TYR 80 HB2 -0.07 -0.09 -0.14 -0.04 3.06 2.72 1vhpA7 TYR 80 HB3 -0.03 -0.04 0.02 -0.04 2.98 2.88 1vhpA7 TYR 80 HD2 -0.11 -0.14 -0.36 -0.04 7.15 6.49 1vhpA7 TYR 80 HE2 -0.11 0.02 -0.26 -0.04 6.85 6.47 1vhpA7 LEU 81 H 0.18 0.26 -0.01 -0.55 8.37 8.26 1vhpA7 LEU 81 HA 0.10 0.21 1.03 -0.75 4.35 4.93 1vhpA7 LEU 81 HB2 0.42 -0.21 -0.04 -0.04 1.64 1.78 1vhpA7 LEU 81 HB3 -0.02 0.02 -0.22 -0.04 1.64 1.38 1vhpA7 LEU 81 HG 1.14 -0.03 -0.44 -0.04 1.64 2.26 1vhpA7 LEU 81 HD13 -0.54 0.00 -0.23 -0.04 0.93 0.13 1vhpA7 LEU 81 HD23 0.23 0.12 -0.00 -0.04 0.89 1.20 1vhpA7 GLN 82 H -0.04 0.41 0.20 -0.55 8.47 8.49 1vhpA7 GLN 82 HA -0.04 0.52 0.91 -0.75 4.36 5.00 1vhpA7 GLN 82 HB2 -0.03 -0.03 0.20 -0.04 2.15 2.25 1vhpA7 GLN 82 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 1vhpA7 GLN 82 HG2 0.01 -0.15 -0.05 -0.04 2.40 2.17 1vhpA7 GLN 82 HG3 0.00 0.01 0.01 -0.04 2.39 2.36 1vhpA7 GLN 82 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.87 1vhpA7 GLN 82 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.61 1vhpA7 MET 83 H -0.19 0.34 0.16 -0.55 8.47 8.23 1vhpA7 MET 83 HA -1.41 0.20 1.01 -0.75 4.52 3.56 1vhpA7 MET 83 HB2 -0.62 0.04 0.01 -0.04 2.15 1.54 1vhpA7 MET 83 HB3 -2.23 0.03 -0.03 -0.04 2.03 -0.24 1vhpA7 MET 83 HG2 -0.32 -0.02 -0.33 -0.04 2.63 1.91 1vhpA7 MET 83 HG3 -0.17 -0.02 0.06 -0.04 2.56 2.40 1vhpA7 MET 83 HE3 -0.17 -0.02 -0.11 -0.04 2.10 1.76 1vhpA7 ASN 84 H 0.25 0.31 0.07 -0.55 8.53 8.61 1vhpA7 ASN 84 HA 0.13 0.05 0.80 -0.75 4.76 4.99 1vhpA7 ASN 84 HB2 0.09 -0.09 -0.23 -0.04 2.88 2.61 1vhpA7 ASN 84 HB3 0.07 0.05 -0.15 -0.04 2.79 2.72 1vhpA7 ASN 84 HD21 0.15 0.16 0.02 -0.04 7.03 7.32 1vhpA7 ASN 84 HD22 0.10 -0.11 -0.04 -0.04 7.74 7.64 1vhpA7 SER 85 H 0.11 0.16 0.08 -0.55 8.46 8.25 1vhpA7 SER 85 HA 0.06 0.04 0.40 -0.75 4.49 4.24 1vhpA7 SER 85 HB2 0.11 -0.02 -0.44 -0.04 3.95 3.56 1vhpA7 SER 85 HB3 0.02 0.04 0.16 -0.04 3.93 4.11 1vhpA7 LEU 86 H 0.13 -0.07 -0.77 -0.55 8.37 7.11 1vhpA7 LEU 86 HA 0.06 0.11 0.28 -0.75 4.35 4.04 1vhpA7 LEU 86 HB2 0.08 0.23 0.07 -0.04 1.64 1.98 1vhpA7 LEU 86 HB3 0.07 -0.25 0.12 -0.04 1.64 1.53 1vhpA7 LEU 86 HG 0.12 -0.05 -0.04 -0.04 1.64 1.63 1vhpA7 LEU 86 HD13 0.14 0.02 -0.10 -0.04 0.93 0.95 1vhpA7 LEU 86 HD23 0.19 -0.02 -0.16 -0.04 0.89 0.86 1vhpA7 ARG 87 H 0.04 -0.03 -0.01 -0.55 8.46 7.90 1vhpA7 ARG 87 HA 0.03 0.08 0.58 -0.75 4.34 4.28 1vhpA7 ARG 87 HB2 0.02 0.04 0.12 -0.04 1.90 2.03 1vhpA7 ARG 87 HB3 0.02 0.14 -0.23 -0.04 1.80 1.69 1vhpA7 ARG 87 HG2 0.02 -0.25 -0.17 -0.04 1.67 1.23 1vhpA7 ARG 87 HG3 0.02 0.06 0.03 -0.04 1.67 1.73 1vhpA7 ARG 87 HD2 0.02 -0.01 -0.10 -0.04 3.22 3.08 1vhpA7 ARG 87 HD3 0.01 0.06 -0.06 -0.04 3.22 3.19 1vhpA7 ALA 88 H 0.03 0.22 -0.16 -0.55 8.40 7.95 1vhpA7 ALA 88 HA 0.02 0.15 0.15 -0.75 4.34 3.90 1vhpA7 ALA 88 HB3 0.02 0.02 0.00 -0.04 1.41 1.41 1vhpA7 GLU 89 H 0.03 -0.21 -0.51 -0.55 8.60 7.36 1vhpA7 GLU 89 HA 0.02 0.10 0.55 -0.75 4.29 4.21 1vhpA7 GLU 89 HB2 0.02 0.32 -0.21 -0.04 2.09 2.17 1vhpA7 GLU 89 HB3 0.01 -0.06 0.15 -0.04 1.99 2.06 1vhpA7 GLU 89 HG2 0.01 -0.04 0.23 -0.04 2.34 2.50 1vhpA7 GLU 89 HG3 0.01 0.06 0.08 -0.04 2.34 2.45 1vhpA7 ASP 90 H 0.03 0.01 0.01 -0.55 8.40 7.90 1vhpA7 ASP 90 HA 0.03 0.17 0.59 -0.75 4.63 4.66 1vhpA7 ASP 90 HB2 0.04 0.08 0.21 -0.04 2.71 2.99 1vhpA7 ASP 90 HB3 0.03 0.17 0.01 -0.04 2.70 2.86 1vhpA7 THR 91 H 0.02 0.09 0.10 -0.55 8.28 7.95 1vhpA7 THR 91 HA 0.02 -0.04 0.52 -0.75 4.39 4.13 1vhpA7 THR 91 HB 0.00 -0.03 0.12 -0.04 4.32 4.37 1vhpA7 THR 91 HG23 -0.02 0.08 0.13 -0.04 1.22 1.37 1vhpA7 ALA 92 H -0.06 0.29 0.41 -0.55 8.40 8.50 1vhpA7 ALA 92 HA 0.00 0.14 0.91 -0.75 4.34 4.63 1vhpA7 ALA 92 HB3 0.13 0.06 0.03 -0.04 1.41 1.59 1vhpA7 VAL 93 H -0.03 0.72 -0.22 -0.55 8.24 8.16 1vhpA7 VAL 93 HA -0.33 0.15 0.90 -0.75 4.13 4.11 1vhpA7 VAL 93 HB 0.10 -0.14 -0.18 -0.04 2.12 1.85 1vhpA7 VAL 93 HG13 0.21 0.14 -0.02 -0.04 0.97 1.25 1vhpA7 VAL 93 HG23 -0.02 -0.01 -0.28 -0.04 0.95 0.60 1vhpA7 TYR 94 H -0.17 0.17 -0.26 -0.55 8.29 7.49 1vhpA7 TYR 94 HA 0.09 0.12 0.77 -0.75 4.56 4.79 1vhpA7 TYR 94 HB2 0.09 -0.04 -0.10 -0.04 3.06 2.98 1vhpA7 TYR 94 HB3 -0.41 -0.13 0.07 -0.04 2.98 2.48 1vhpA7 TYR 94 HD2 -0.02 0.14 -0.15 -0.04 7.15 7.08 1vhpA7 TYR 94 HE2 -0.01 0.08 -0.14 -0.04 6.85 6.73 1vhpA7 TYR 95 H 0.32 0.06 -0.27 -0.55 8.29 7.84 1vhpA7 TYR 95 HA 0.30 -0.10 0.77 -0.75 4.56 4.77 1vhpA7 TYR 95 HB2 0.13 0.16 -0.02 -0.04 3.06 3.29 1vhpA7 TYR 95 HB3 0.18 0.13 0.02 -0.04 2.98 3.26 1vhpA7 TYR 95 HD2 0.13 -0.14 -0.50 -0.04 7.15 6.61 1vhpA7 TYR 95 HE2 0.06 0.05 -0.31 -0.04 6.85 6.62 1vhpA7 CYS 96 H 0.43 -0.06 0.17 -0.55 8.50 8.49 1vhpA7 CYS 96 HA 0.47 -0.06 0.58 -0.75 4.58 4.81 1vhpA7 CYS 96 HB2 0.72 -0.16 0.13 -0.04 2.97 3.62 1vhpA7 CYS 96 HB3 -0.02 0.09 0.16 -0.04 2.97 3.16 1vhpA7 ALA 97 H -0.81 0.38 0.27 -0.55 8.40 7.69 1vhpA7 ALA 97 HA -0.35 -0.02 0.41 -0.75 4.34 3.63 1vhpA7 ALA 97 HB3 0.06 0.08 0.03 -0.04 1.41 1.55 1vhpA7 ARG 98 H -0.41 0.03 0.16 -0.55 8.46 7.69 1vhpA7 ARG 98 HA -0.48 -0.16 0.92 -0.75 4.34 3.87 1vhpA7 ARG 98 HB2 0.52 -0.11 0.13 -0.04 1.90 2.40 1vhpA7 ARG 98 HB3 0.18 0.44 0.19 -0.04 1.80 2.57 1vhpA7 ARG 98 HG2 -0.09 -0.22 0.01 -0.04 1.67 1.33 1vhpA7 ARG 98 HG3 0.13 0.11 0.24 -0.04 1.67 2.11 1vhpA7 ARG 98 HD2 0.05 0.07 0.07 -0.04 3.22 3.37 1vhpA7 ARG 98 HD3 0.07 0.23 0.04 -0.04 3.22 3.52 1vhpA7 LEU 99 H -0.27 0.34 0.04 -0.55 8.37 7.93 1vhpA7 LEU 99 HA -0.85 -0.09 0.34 -0.75 4.35 3.00 1vhpA7 LEU 99 HB2 0.03 -0.04 0.02 -0.04 1.64 1.61 1vhpA7 LEU 99 HB3 -1.11 0.25 -0.29 -0.04 1.64 0.44 1vhpA7 LEU 99 HG -0.05 -0.01 -0.18 -0.04 1.64 1.35 1vhpA7 LEU 99 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.74 1vhpA7 LEU 99 HD23 -0.20 0.01 -0.06 -0.04 0.89 0.60 1vhpA7 LYS 100 H 0.16 -0.22 0.09 -0.55 8.42 7.90 1vhpA7 LYS 100 HA 0.09 0.02 0.30 -0.75 4.32 3.97 1vhpA7 LYS 100 HB2 0.10 0.02 0.22 -0.04 1.87 2.17 1vhpA7 LYS 100 HB3 0.06 0.07 0.42 -0.04 1.79 2.30 1vhpA7 LYS 100 HG2 0.04 0.06 -0.73 -0.04 1.46 0.79 1vhpA7 LYS 100 HG3 0.12 -0.25 -0.52 -0.04 1.46 0.77 1vhpA7 LYS 100 HD2 0.17 -0.02 -0.03 -0.04 1.69 1.76 1vhpA7 LYS 100 HD3 0.21 0.08 -0.01 -0.04 1.68 1.92 1vhpA7 LYS 100 HE2 0.23 -0.02 -0.07 -0.04 2.99 3.10 1vhpA7 LYS 100 HE3 0.17 0.12 -0.11 -0.04 2.99 3.13 1vhpA7 LYS 101 H 0.21 -0.14 0.11 -0.55 8.42 8.05 1vhpA7 LYS 101 HA 0.14 0.00 0.46 -0.75 4.32 4.17 1vhpA7 LYS 101 HB2 0.10 -0.05 -0.17 -0.04 1.87 1.71 1vhpA7 LYS 101 HB3 0.12 0.29 0.30 -0.04 1.79 2.46 1vhpA7 LYS 101 HG2 0.13 0.04 -0.06 -0.04 1.46 1.52 1vhpA7 LYS 101 HG3 0.10 -0.05 0.09 -0.04 1.46 1.55 1vhpA7 LYS 101 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.70 1vhpA7 LYS 101 HD3 0.07 0.02 0.00 -0.04 1.68 1.73 1vhpA7 LYS 101 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 1vhpA7 LYS 101 HE3 0.05 0.01 0.02 -0.04 2.99 3.03 1vhpA7 TYR 102 H 0.14 0.17 0.11 -0.55 8.29 8.16 1vhpA7 TYR 102 HA 0.08 0.05 0.36 -0.75 4.56 4.30 1vhpA7 TYR 102 HB2 0.06 -0.05 -0.14 -0.04 3.06 2.88 1vhpA7 TYR 102 HB3 0.08 0.37 0.40 -0.04 2.98 3.78 1vhpA7 TYR 102 HD2 0.03 -0.00 -0.26 -0.04 7.15 6.88 1vhpA7 TYR 102 HE2 -0.04 -0.02 -0.00 -0.04 6.85 6.75 1vhpA7 ALA 103 H 0.25 0.08 -1.13 -0.55 8.40 7.06 1vhpA7 ALA 103 HA 0.36 0.23 0.71 -0.75 4.34 4.89 1vhpA7 ALA 103 HB3 0.14 0.02 -0.11 -0.04 1.41 1.42 1vhpA7 PHE 104 H 0.15 0.11 -0.37 -0.55 8.34 7.68 1vhpA7 PHE 104 HA -0.07 0.21 0.82 -0.75 4.62 4.83 1vhpA7 PHE 104 HB2 0.01 -0.42 -0.03 -0.04 3.15 2.67 1vhpA7 PHE 104 HB3 -0.06 0.06 0.11 -0.04 3.06 3.13 1vhpA7 PHE 104 HD2 -0.04 -0.19 0.08 -0.04 7.28 7.08 1vhpA7 PHE 104 HE2 -0.01 -0.05 0.03 -0.04 7.38 7.31 1vhpA7 PHE 104 HZ -0.05 -0.05 -0.03 -0.04 7.32 7.16 1vhpA7 ASP 105 H -0.22 -0.06 0.08 -0.55 8.40 7.65 1vhpA7 ASP 105 HA -0.16 0.06 0.27 -0.75 4.63 4.04 1vhpA7 ASP 105 HB2 -0.46 -0.04 -0.40 -0.04 2.71 1.77 1vhpA7 ASP 105 HB3 -0.25 -0.01 0.19 -0.04 2.70 2.59 1vhpA7 TYR 106 H 0.05 -0.06 0.13 -0.55 8.29 7.86 1vhpA7 TYR 106 HA -0.00 0.26 0.69 -0.75 4.56 4.75 1vhpA7 TYR 106 HB2 -0.89 -0.11 0.08 -0.04 3.06 2.10 1vhpA7 TYR 106 HB3 -0.31 0.08 0.07 -0.04 2.98 2.79 1vhpA7 TYR 106 HD2 -0.02 0.07 -0.19 -0.04 7.15 6.97 1vhpA7 TYR 106 HE2 -0.08 0.12 -0.30 -0.04 6.85 6.55 1vhpA7 TRP 107 H -0.29 0.10 0.03 -0.55 7.97 7.27 1vhpA7 TRP 107 HA 0.14 -0.09 0.27 -0.75 4.62 4.18 1vhpA7 TRP 107 HB2 0.18 0.39 -0.10 -0.04 3.23 3.65 1vhpA7 TRP 107 HB3 0.18 -0.25 -0.42 -0.04 3.23 2.70 1vhpA7 TRP 107 HD1 0.16 0.04 -0.33 -0.04 7.22 7.05 1vhpA7 TRP 107 HE1 0.17 0.14 0.04 -0.04 10.20 10.51 1vhpA7 TRP 107 HE3 0.09 -0.15 -0.04 -0.04 7.59 7.44 1vhpA7 TRP 107 HZ2 -0.20 0.11 -0.01 -0.04 7.44 7.29 1vhpA7 TRP 107 HZ3 0.10 0.17 -0.08 -0.04 7.13 7.29 1vhpA7 TRP 107 HH2 0.62 0.12 -0.02 -0.04 7.19 7.87 1vhpA7 GLY 108 H 0.22 0.08 -0.02 -0.55 8.43 8.16 1vhpA7 GLY 108 HA2 0.35 0.05 0.44 -0.51 4.01 4.34 1vhpA7 GLY 108 HA3 0.20 0.12 0.32 -0.51 4.01 4.14 1vhpA7 GLN 109 H 0.29 -0.01 0.12 -0.55 8.47 8.33 1vhpA7 GLN 109 HA 0.12 0.19 0.70 -0.75 4.36 4.61 1vhpA7 GLN 109 HB2 0.07 -0.27 -0.09 -0.04 2.15 1.82 1vhpA7 GLN 109 HB3 0.01 0.15 0.01 -0.04 2.02 2.14 1vhpA7 GLN 109 HG2 0.05 0.16 0.18 -0.04 2.40 2.75 1vhpA7 GLN 109 HG3 0.02 -0.01 0.04 -0.04 2.39 2.40 1vhpA7 GLN 109 HE21 0.03 -0.02 0.06 -0.04 6.97 7.00 1vhpA7 GLN 109 HE22 0.04 0.02 0.09 -0.04 7.69 7.79 1vhpA7 GLY 110 H -0.26 -0.12 0.16 -0.55 8.43 7.67 1vhpA7 GLY 110 HA2 -2.29 0.11 0.49 -0.51 4.01 1.81 1vhpA7 GLY 110 HA3 -0.35 0.25 0.89 -0.51 4.01 4.30 1vhpA7 THR 111 H -0.41 0.39 0.27 -0.55 8.28 7.97 1vhpA7 THR 111 HA -0.07 0.24 0.69 -0.75 4.39 4.50 1vhpA7 THR 111 HB 0.03 -0.01 -0.30 -0.04 4.32 4.00 1vhpA7 THR 111 HG23 0.33 0.03 -0.04 -0.04 1.22 1.50 1vhpA7 LEU 112 H -0.06 0.24 0.16 -0.55 8.37 8.16 1vhpA7 LEU 112 HA -0.64 -0.04 0.38 -0.75 4.35 3.30 1vhpA7 LEU 112 HB2 -0.17 0.21 0.36 -0.04 1.64 2.01 1vhpA7 LEU 112 HB3 -0.13 0.23 -0.12 -0.04 1.64 1.58 1vhpA7 LEU 112 HG -0.07 -0.13 -0.23 -0.04 1.64 1.16 1vhpA7 LEU 112 HD13 -0.05 -0.00 -0.20 -0.04 0.93 0.63 1vhpA7 LEU 112 HD23 -0.04 0.02 -0.19 -0.04 0.89 0.64 1vhpA7 VAL 113 H -0.19 0.50 0.23 -0.55 8.24 8.22 1vhpA7 VAL 113 HA -0.01 0.06 0.64 -0.75 4.13 4.08 1vhpA7 VAL 113 HB 0.07 -0.02 -0.13 -0.04 2.12 2.00 1vhpA7 VAL 113 HG13 0.24 0.03 -0.15 -0.04 0.97 1.05 1vhpA7 VAL 113 HG23 -0.17 -0.08 -0.10 -0.04 0.95 0.56 1vhpA7 THR 114 H 0.01 0.55 0.26 -0.55 8.28 8.55 1vhpA7 THR 114 HA -0.00 0.13 0.85 -0.75 4.39 4.61 1vhpA7 THR 114 HB 0.01 -0.06 0.17 -0.04 4.32 4.40 1vhpA7 THR 114 HG23 0.00 0.05 -0.05 -0.04 1.22 1.19 1vhpA7 VAL 115 H 0.02 0.21 0.11 -0.55 8.24 8.03 1vhpA7 VAL 115 HA 0.04 -0.28 0.41 -0.75 4.13 3.54 1vhpA7 VAL 115 HB 0.05 0.12 -0.04 -0.04 2.12 2.20 1vhpA7 VAL 115 HG13 0.02 -0.14 0.09 -0.04 0.97 0.89 1vhpA7 VAL 115 HG23 0.04 0.14 -0.00 -0.04 0.95 1.08 1vhpA7 SER 116 H 0.02 -0.02 0.17 -0.55 8.46 8.09 1vhpA7 SER 116 HA 0.02 -0.04 0.38 -0.75 4.49 4.10 1vhpA7 SER 116 HB2 0.02 -0.24 -0.41 -0.04 3.95 3.29 1vhpA7 SER 116 HB3 0.02 0.22 0.24 -0.04 3.93 4.37 1vhpA7 SER 117 H 0.01 0.15 0.04 -0.55 8.46 8.11 1vhpA7 SER 117 HA 0.01 0.27 0.69 -0.75 4.49 4.71 1vhpA7 SER 117 HB2 0.01 -0.04 -0.09 -0.04 3.95 3.78 1vhpA7 SER 117 HB3 0.01 0.03 0.06 -0.04 3.93 3.99