============================================================================= 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 12 1.000 25.355 -20.518 89.066 -99.200 -91.000 PHE 26 1.000 35.917 -40.527 73.618 -99.200 -91.000 TYR 31 0.840 38.542 -41.796 69.250 -99.200 -91.000 TYR 38 0.840 20.839 -21.127 72.585 -99.200 -91.000 TYR 44 0.840 35.848 -14.640 79.737 -99.200 -91.000 PHE 71 1.000 18.832 -22.176 76.551 -99.200 -91.000 PHE 72 1.000 22.254 -26.231 70.475 -99.200 -91.000 PHE 78 1.000 23.604 -32.812 65.458 -99.200 -91.000 PHE 98 1.000 11.308 -19.555 85.586 -99.200 -91.000 PHE 103 1.000 15.822 -24.657 79.823 -99.200 -91.000 PHE 127 1.000 26.824 -20.524 102.025 -99.200 -91.000 TYR 132 0.840 15.911 -29.281 93.257 -99.200 -91.000 TYR 151 0.840 18.763 -18.080 85.758 -99.200 -91.000 HIS 152 0.900 21.925 -16.597 94.334 -99.200 -91.000 TYR 159 0.840 12.571 -24.000 93.311 -99.200 -91.000 PHE 160 1.000 9.346 -25.959 96.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wvjG1 ARG 18 HA -0.01 -0.10 0.24 -0.75 4.34 3.72 2wvjG1 ARG 18 HB2 0.01 -0.06 0.08 -0.04 1.90 1.89 2wvjG1 ARG 18 HB3 0.02 -0.02 0.14 -0.04 1.80 1.89 2wvjG1 ARG 18 HG2 0.01 0.01 -0.08 -0.04 1.67 1.56 2wvjG1 ARG 18 HG3 0.00 0.02 -0.01 -0.04 1.67 1.64 2wvjG1 ARG 18 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2wvjG1 ARG 18 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 2wvjG1 GLY 19 H -0.02 0.06 0.12 -0.55 8.43 8.04 2wvjG1 GLY 19 HA2 -0.05 0.14 0.18 -0.51 4.01 3.77 2wvjG1 GLY 19 HA3 -0.05 0.20 0.33 -0.51 4.01 3.98 2wvjG1 GLN 20 H -0.07 0.58 0.40 -0.55 8.47 8.84 2wvjG1 GLN 20 HA -0.03 0.07 0.58 -0.75 4.36 4.22 2wvjG1 GLN 20 HB2 -0.02 -0.09 0.10 -0.04 2.15 2.09 2wvjG1 GLN 20 HB3 -0.02 0.22 -0.16 -0.04 2.02 2.02 2wvjG1 GLN 20 HG2 -0.06 0.08 -0.11 -0.04 2.40 2.26 2wvjG1 GLN 20 HG3 -0.05 -0.11 -0.18 -0.04 2.39 2.02 2wvjG1 GLN 20 HE21 0.06 -0.04 -0.08 -0.04 6.97 6.88 2wvjG1 GLN 20 HE22 0.00 0.09 -0.08 -0.04 7.69 7.66 2wvjG1 ILE 21 H -0.02 0.16 0.27 -0.55 8.25 8.11 2wvjG1 ILE 21 HA -0.03 0.32 1.02 -0.75 4.18 4.74 2wvjG1 ILE 21 HB -0.01 -0.01 0.09 -0.04 1.89 1.91 2wvjG1 ILE 21 HG12 -0.03 -0.01 -0.08 -0.04 1.49 1.33 2wvjG1 ILE 21 HG13 -0.03 -0.04 -0.31 -0.04 1.21 0.79 2wvjG1 ILE 21 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.67 2wvjG1 ILE 21 HD13 -0.02 0.04 -0.22 -0.04 0.88 0.64 2wvjG1 GLN 22 H -0.02 0.82 0.41 -0.55 8.47 9.14 2wvjG1 GLN 22 HA -0.00 0.20 1.02 -0.75 4.36 4.82 2wvjG1 GLN 22 HB2 0.00 -0.07 0.15 -0.04 2.15 2.18 2wvjG1 GLN 22 HB3 0.01 -0.01 -0.00 -0.04 2.02 1.98 2wvjG1 GLN 22 HG2 0.01 0.02 -0.07 -0.04 2.40 2.31 2wvjG1 GLN 22 HG3 -0.00 0.02 -0.23 -0.04 2.39 2.13 2wvjG1 GLN 22 HE21 0.15 0.02 -0.10 -0.04 6.97 7.00 2wvjG1 GLN 22 HE22 0.05 0.03 -0.12 -0.04 7.69 7.61 2wvjG1 VAL 23 H -0.00 0.77 0.29 -0.55 8.24 8.74 2wvjG1 VAL 23 HA -0.01 0.18 1.10 -0.75 4.13 4.65 2wvjG1 VAL 23 HB -0.01 -0.01 0.18 -0.04 2.12 2.23 2wvjG1 VAL 23 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.74 2wvjG1 VAL 23 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 2wvjG1 ILE 24 H -0.01 0.88 0.38 -0.55 8.25 8.95 2wvjG1 ILE 24 HA -0.01 0.16 1.00 -0.75 4.18 4.58 2wvjG1 ILE 24 HB -0.01 -0.11 0.28 -0.04 1.89 2.01 2wvjG1 ILE 24 HG12 -0.00 0.04 -0.14 -0.04 1.49 1.35 2wvjG1 ILE 24 HG13 -0.00 -0.05 -0.38 -0.04 1.21 0.73 2wvjG1 ILE 24 HG23 -0.01 -0.00 -0.03 -0.04 0.93 0.84 2wvjG1 ILE 24 HD13 0.00 -0.02 -0.25 -0.04 0.88 0.58 2wvjG1 LEU 25 H -0.02 0.81 0.37 -0.55 8.37 8.98 2wvjG1 LEU 25 HA -0.04 0.44 0.99 -0.75 4.35 4.99 2wvjG1 LEU 25 HB2 -0.02 0.04 0.15 -0.04 1.64 1.77 2wvjG1 LEU 25 HB3 -0.02 -0.16 0.22 -0.04 1.64 1.63 2wvjG1 LEU 25 HG -0.02 0.00 -0.15 -0.04 1.64 1.44 2wvjG1 LEU 25 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.80 2wvjG1 LEU 25 HD23 -0.03 0.00 -0.21 -0.04 0.89 0.62 2wvjG1 GLY 26 H -0.04 0.09 0.36 -0.55 8.43 8.29 2wvjG1 GLY 26 HA2 -0.04 0.17 0.36 -0.51 4.01 3.99 2wvjG1 GLY 26 HA3 -0.04 0.12 0.74 -0.51 4.01 4.32 2wvjG1 PRO 27 HA -0.02 0.05 0.52 -0.51 4.44 4.48 2wvjG1 PRO 27 HB2 0.04 0.09 -0.19 -0.04 2.28 2.19 2wvjG1 PRO 27 HB3 -0.01 0.04 -0.57 -0.04 2.02 1.44 2wvjG1 PRO 27 HG2 0.01 0.04 -0.28 -0.04 2.03 1.76 2wvjG1 PRO 27 HG3 -0.06 0.03 -0.32 -0.04 2.03 1.63 2wvjG1 PRO 27 HD2 -0.04 0.18 0.04 -0.04 3.68 3.81 2wvjG1 PRO 27 HD3 -0.09 0.23 0.18 -0.04 3.65 3.93 2wvjG1 MET 28 H -0.06 0.13 0.01 -0.55 8.47 8.00 2wvjG1 MET 28 HA -0.28 0.02 0.59 -0.75 4.52 4.10 2wvjG1 MET 28 HB2 -0.33 0.04 -0.04 -0.04 2.15 1.78 2wvjG1 MET 28 HB3 -1.23 -0.01 0.00 -0.04 2.03 0.76 2wvjG1 MET 28 HG2 -0.35 -0.03 0.03 -0.04 2.63 2.25 2wvjG1 MET 28 HG3 -0.24 -0.01 0.02 -0.04 2.56 2.29 2wvjG1 MET 28 HE3 -0.34 0.02 0.04 -0.04 2.10 1.78 2wvjG1 PHE 29 H -0.39 0.10 0.12 -0.55 8.34 7.62 2wvjG1 PHE 29 HA 0.02 -0.01 0.33 -0.75 4.62 4.20 2wvjG1 PHE 29 HB2 0.03 0.17 0.06 -0.04 3.15 3.37 2wvjG1 PHE 29 HB3 0.03 0.04 0.18 -0.04 3.06 3.27 2wvjG1 PHE 29 HD2 0.06 0.06 -0.13 -0.04 7.28 7.24 2wvjG1 PHE 29 HE2 0.14 -0.07 -0.23 -0.04 7.38 7.17 2wvjG1 PHE 29 HZ 0.18 0.10 -0.47 -0.04 7.32 7.09 2wvjG1 SER 30 H 0.00 0.15 -0.54 -0.55 8.46 7.53 2wvjG1 SER 30 HA 0.05 0.30 0.72 -0.75 4.49 4.81 2wvjG1 SER 30 HB2 0.00 0.07 -0.27 -0.04 3.95 3.71 2wvjG1 SER 30 HB3 0.01 0.01 -0.51 -0.04 3.93 3.40 2wvjG1 GLY 31 H 0.03 -0.05 -0.25 -0.55 8.43 7.62 2wvjG1 GLY 31 HA2 0.02 -0.03 0.25 -0.51 4.01 3.74 2wvjG1 GLY 31 HA3 0.02 0.24 0.44 -0.51 4.01 4.20 2wvjG1 LYS 32 H -0.02 0.07 -0.17 -0.55 8.42 7.75 2wvjG1 LYS 32 HA -0.01 0.19 0.33 -0.75 4.32 4.08 2wvjG1 LYS 32 HB2 -0.04 -0.12 -0.01 -0.04 1.87 1.66 2wvjG1 LYS 32 HB3 -0.03 0.03 -0.04 -0.04 1.79 1.71 2wvjG1 LYS 32 HG2 -0.03 0.17 -0.26 -0.04 1.46 1.30 2wvjG1 LYS 32 HG3 -0.04 -0.08 -0.20 -0.04 1.46 1.11 2wvjG1 LYS 32 HD2 -0.05 0.17 -0.18 -0.04 1.69 1.58 2wvjG1 LYS 32 HD3 -0.05 0.10 -0.41 -0.04 1.68 1.28 2wvjG1 LYS 32 HE2 -0.07 -0.12 -0.21 -0.04 2.99 2.54 2wvjG1 LYS 32 HE3 -0.10 -0.09 -0.50 -0.04 2.99 2.26 2wvjG1 SER 33 H -0.01 0.05 -0.15 -0.55 8.46 7.80 2wvjG1 SER 33 HA -0.00 0.10 0.43 -0.75 4.49 4.26 2wvjG1 SER 33 HB2 -0.01 -0.02 0.00 -0.04 3.95 3.89 2wvjG1 SER 33 HB3 -0.00 0.12 -0.03 -0.04 3.93 3.98 2wvjG1 THR 34 H 0.00 0.03 -0.32 -0.55 8.28 7.45 2wvjG1 THR 34 HA 0.00 0.10 0.47 -0.75 4.39 4.21 2wvjG1 THR 34 HB 0.01 0.15 0.10 -0.04 4.32 4.54 2wvjG1 THR 34 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 2wvjG1 GLU 35 H 0.00 0.48 -0.12 -0.55 8.60 8.42 2wvjG1 GLU 35 HA 0.00 0.05 0.42 -0.75 4.29 4.02 2wvjG1 GLU 35 HB2 0.00 0.05 0.07 -0.04 2.09 2.17 2wvjG1 GLU 35 HB3 -0.00 0.06 0.11 -0.04 1.99 2.12 2wvjG1 GLU 35 HG2 -0.00 0.00 -0.05 -0.04 2.34 2.25 2wvjG1 GLU 35 HG3 0.00 -0.00 -0.22 -0.04 2.34 2.07 2wvjG1 LEU 36 H 0.00 0.43 -0.22 -0.55 8.37 8.03 2wvjG1 LEU 36 HA 0.01 0.04 0.36 -0.75 4.35 4.00 2wvjG1 LEU 36 HB2 0.00 -0.03 0.03 -0.04 1.64 1.61 2wvjG1 LEU 36 HB3 0.00 0.08 0.16 -0.04 1.64 1.84 2wvjG1 LEU 36 HG 0.01 0.04 -0.33 -0.04 1.64 1.32 2wvjG1 LEU 36 HD13 0.01 -0.04 -0.08 -0.04 0.93 0.77 2wvjG1 LEU 36 HD23 0.01 -0.02 -0.21 -0.04 0.89 0.63 2wvjG1 MET 37 H 0.01 0.49 -0.16 -0.55 8.47 8.26 2wvjG1 MET 37 HA 0.02 0.01 0.41 -0.75 4.52 4.21 2wvjG1 MET 37 HB2 0.01 0.07 0.12 -0.04 2.15 2.30 2wvjG1 MET 37 HB3 0.01 -0.01 -0.00 -0.04 2.03 1.98 2wvjG1 MET 37 HG2 0.00 0.14 0.05 -0.04 2.63 2.78 2wvjG1 MET 37 HG3 0.00 -0.01 -0.02 -0.04 2.56 2.49 2wvjG1 MET 37 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 2wvjG1 ARG 38 H 0.01 0.56 -0.19 -0.55 8.46 8.28 2wvjG1 ARG 38 HA 0.00 0.01 0.42 -0.75 4.34 4.02 2wvjG1 ARG 38 HB2 0.00 0.03 0.09 -0.04 1.90 1.98 2wvjG1 ARG 38 HB3 0.00 0.10 0.13 -0.04 1.80 1.99 2wvjG1 ARG 38 HG2 -0.01 0.00 -0.19 -0.04 1.67 1.43 2wvjG1 ARG 38 HG3 -0.01 -0.03 0.00 -0.04 1.67 1.60 2wvjG1 ARG 38 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.12 2wvjG1 ARG 38 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 2wvjG1 ARG 39 H 0.02 0.53 -0.17 -0.55 8.46 8.29 2wvjG1 ARG 39 HA 0.00 0.03 0.36 -0.75 4.34 3.97 2wvjG1 ARG 39 HB2 0.05 0.09 0.10 -0.04 1.90 2.10 2wvjG1 ARG 39 HB3 0.11 -0.02 -0.05 -0.04 1.80 1.80 2wvjG1 ARG 39 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.59 2wvjG1 ARG 39 HG3 0.01 0.14 0.03 -0.04 1.67 1.82 2wvjG1 ARG 39 HD2 0.03 -0.03 -0.11 -0.04 3.22 3.06 2wvjG1 ARG 39 HD3 0.04 0.00 -0.08 -0.04 3.22 3.14 2wvjG1 VAL 40 H 0.06 0.50 -0.13 -0.55 8.24 8.12 2wvjG1 VAL 40 HA 0.18 0.05 0.40 -0.75 4.13 4.01 2wvjG1 VAL 40 HB 0.04 0.04 0.09 -0.04 2.12 2.25 2wvjG1 VAL 40 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 2wvjG1 VAL 40 HG23 0.02 0.02 -0.06 -0.04 0.95 0.89 2wvjG1 ARG 41 H 0.04 0.68 -0.12 -0.55 8.46 8.51 2wvjG1 ARG 41 HA 0.05 -0.03 0.37 -0.75 4.34 3.98 2wvjG1 ARG 41 HB2 0.01 0.13 0.11 -0.04 1.90 2.11 2wvjG1 ARG 41 HB3 0.02 -0.06 0.03 -0.04 1.80 1.75 2wvjG1 ARG 41 HG2 0.03 -0.06 0.01 -0.04 1.67 1.60 2wvjG1 ARG 41 HG3 0.02 0.26 0.08 -0.04 1.67 1.98 2wvjG1 ARG 41 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 2wvjG1 ARG 41 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2wvjG1 ARG 42 H -0.01 0.42 -0.30 -0.55 8.46 8.01 2wvjG1 ARG 42 HA -0.07 0.00 0.43 -0.75 4.34 3.95 2wvjG1 ARG 42 HB2 -0.22 0.25 0.12 -0.04 1.90 2.01 2wvjG1 ARG 42 HB3 -0.34 -0.03 -0.06 -0.04 1.80 1.33 2wvjG1 ARG 42 HG2 -0.10 -0.05 0.02 -0.04 1.67 1.49 2wvjG1 ARG 42 HG3 -0.07 0.09 0.04 -0.04 1.67 1.69 2wvjG1 ARG 42 HD2 -0.07 -0.07 -0.07 -0.04 3.22 2.97 2wvjG1 ARG 42 HD3 -0.10 0.01 -0.01 -0.04 3.22 3.08 2wvjG1 PHE 43 H 0.07 0.35 -0.24 -0.55 8.34 7.96 2wvjG1 PHE 43 HA -0.04 0.08 0.53 -0.75 4.62 4.44 2wvjG1 PHE 43 HB2 -0.11 0.13 0.13 -0.04 3.15 3.26 2wvjG1 PHE 43 HB3 -0.31 -0.04 -0.06 -0.04 3.06 2.61 2wvjG1 PHE 43 HD2 -0.68 0.08 0.02 -0.04 7.28 6.66 2wvjG1 PHE 43 HE2 -0.20 -0.02 -0.06 -0.04 7.38 7.06 2wvjG1 PHE 43 HZ -0.12 -0.02 -0.05 -0.04 7.32 7.08 2wvjG1 GLN 44 H 0.15 0.54 0.01 -0.55 8.47 8.63 2wvjG1 GLN 44 HA 0.15 0.20 0.36 -0.75 4.36 4.32 2wvjG1 GLN 44 HB2 0.09 0.01 0.03 -0.04 2.15 2.23 2wvjG1 GLN 44 HB3 0.07 0.00 0.14 -0.04 2.02 2.19 2wvjG1 GLN 44 HG2 0.05 -0.00 -0.15 -0.04 2.40 2.26 2wvjG1 GLN 44 HG3 0.06 0.05 0.04 -0.04 2.39 2.50 2wvjG1 GLN 44 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.89 2wvjG1 GLN 44 HE22 0.04 0.03 -0.00 -0.04 7.69 7.71 2wvjG1 ILE 45 H 0.06 0.74 -0.09 -0.55 8.25 8.40 2wvjG1 ILE 45 HA 0.04 -0.00 0.43 -0.75 4.18 3.89 2wvjG1 ILE 45 HB 0.02 0.15 0.13 -0.04 1.89 2.15 2wvjG1 ILE 45 HG12 0.02 -0.04 0.06 -0.04 1.49 1.49 2wvjG1 ILE 45 HG13 0.01 -0.05 0.02 -0.04 1.21 1.14 2wvjG1 ILE 45 HG23 -0.00 0.04 -0.07 -0.04 0.93 0.86 2wvjG1 ILE 45 HD13 0.01 -0.01 0.06 -0.04 0.88 0.90 2wvjG1 ALA 46 H 0.12 0.29 -0.62 -0.55 8.40 7.63 2wvjG1 ALA 46 HA 0.06 0.09 0.77 -0.75 4.34 4.51 2wvjG1 ALA 46 HB3 0.16 -0.00 0.16 -0.04 1.41 1.68 2wvjG1 GLN 47 H 0.10 0.53 -0.35 -0.55 8.47 8.20 2wvjG1 GLN 47 HA 0.05 0.07 0.30 -0.75 4.36 4.02 2wvjG1 GLN 47 HB2 -0.04 0.20 0.06 -0.04 2.15 2.34 2wvjG1 GLN 47 HB3 -0.02 -0.09 0.16 -0.04 2.02 2.03 2wvjG1 GLN 47 HG2 0.02 0.03 -0.32 -0.04 2.40 2.08 2wvjG1 GLN 47 HG3 -0.01 -0.06 -0.08 -0.04 2.39 2.20 2wvjG1 GLN 47 HE21 0.00 -0.05 0.01 -0.04 6.97 6.89 2wvjG1 GLN 47 HE22 -0.00 -0.03 0.00 -0.04 7.69 7.62 2wvjG1 TYR 48 H 0.33 0.32 -0.24 -0.55 8.29 8.16 2wvjG1 TYR 48 HA 0.03 0.04 0.55 -0.75 4.56 4.43 2wvjG1 TYR 48 HB2 0.14 -0.03 -0.27 -0.04 3.06 2.86 2wvjG1 TYR 48 HB3 0.03 0.00 -0.15 -0.04 2.98 2.81 2wvjG1 TYR 48 HD2 0.08 0.08 -0.01 -0.04 7.15 7.27 2wvjG1 TYR 48 HE2 0.09 0.02 0.01 -0.04 6.85 6.93 2wvjG1 LYS 49 H 0.09 0.12 0.20 -0.55 8.42 8.29 2wvjG1 LYS 49 HA 0.06 0.11 0.71 -0.75 4.32 4.44 2wvjG1 LYS 49 HB2 0.04 -0.15 0.29 -0.04 1.87 2.00 2wvjG1 LYS 49 HB3 0.03 0.08 0.10 -0.04 1.79 1.95 2wvjG1 LYS 49 HG2 0.02 0.00 0.08 -0.04 1.46 1.52 2wvjG1 LYS 49 HG3 0.01 0.01 0.12 -0.04 1.46 1.56 2wvjG1 LYS 49 HD2 0.01 0.01 0.10 -0.04 1.69 1.76 2wvjG1 LYS 49 HD3 0.01 0.13 0.12 -0.04 1.68 1.90 2wvjG1 LYS 49 HE2 0.00 -0.04 0.05 -0.04 2.99 2.96 2wvjG1 LYS 49 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.97 2wvjG1 CYS 50 H 0.05 0.21 0.20 -0.55 8.50 8.41 2wvjG1 CYS 50 HA 0.01 0.24 1.06 -0.75 4.58 5.14 2wvjG1 CYS 50 HB2 0.04 -0.03 -0.00 -0.04 2.97 2.94 2wvjG1 CYS 50 HB3 0.02 -0.03 -0.04 -0.04 2.97 2.88 2wvjG1 LEU 51 H -0.00 0.72 0.39 -0.55 8.37 8.93 2wvjG1 LEU 51 HA 0.01 0.15 0.72 -0.75 4.35 4.48 2wvjG1 LEU 51 HB2 0.01 0.09 -0.07 -0.04 1.64 1.63 2wvjG1 LEU 51 HB3 0.01 0.03 0.06 -0.04 1.64 1.70 2wvjG1 LEU 51 HG 0.00 -0.05 -0.44 -0.04 1.64 1.11 2wvjG1 LEU 51 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 2wvjG1 LEU 51 HD23 0.03 -0.01 -0.20 -0.04 0.89 0.66 2wvjG1 VAL 52 H 0.01 0.29 0.16 -0.55 8.24 8.15 2wvjG1 VAL 52 HA -0.00 0.24 1.06 -0.75 4.13 4.68 2wvjG1 VAL 52 HB 0.01 0.03 0.09 -0.04 2.12 2.20 2wvjG1 VAL 52 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.71 2wvjG1 VAL 52 HG23 0.01 -0.02 -0.13 -0.04 0.95 0.78 2wvjG1 ILE 53 H -0.02 0.85 0.35 -0.55 8.25 8.87 2wvjG1 ILE 53 HA -0.01 0.35 1.00 -0.75 4.18 4.77 2wvjG1 ILE 53 HB -0.19 -0.09 0.11 -0.04 1.89 1.69 2wvjG1 ILE 53 HG12 -0.07 0.03 -0.14 -0.04 1.49 1.27 2wvjG1 ILE 53 HG13 -0.04 -0.02 -0.34 -0.04 1.21 0.77 2wvjG1 ILE 53 HG23 -0.16 -0.01 -0.18 -0.04 0.93 0.54 2wvjG1 ILE 53 HD13 -0.16 -0.02 -0.13 -0.04 0.88 0.53 2wvjG1 LYS 54 H 0.06 0.67 0.17 -0.55 8.42 8.76 2wvjG1 LYS 54 HA 0.19 0.15 0.94 -0.75 4.32 4.86 2wvjG1 LYS 54 HB2 0.08 -0.02 0.01 -0.04 1.87 1.90 2wvjG1 LYS 54 HB3 0.06 -0.04 -0.12 -0.04 1.79 1.65 2wvjG1 LYS 54 HG2 0.02 0.02 -0.43 -0.04 1.46 1.02 2wvjG1 LYS 54 HG3 0.04 0.10 -0.31 -0.04 1.46 1.24 2wvjG1 LYS 54 HD2 0.00 0.03 -0.27 -0.04 1.69 1.40 2wvjG1 LYS 54 HD3 0.02 -0.06 -0.51 -0.04 1.68 1.08 2wvjG1 LYS 54 HE2 -0.00 -0.06 -0.18 -0.04 2.99 2.70 2wvjG1 LYS 54 HE3 -0.02 0.05 -0.12 -0.04 2.99 2.86 2wvjG1 TYR 55 H 0.25 0.14 0.12 -0.55 8.29 8.25 2wvjG1 TYR 55 HA -0.04 0.25 0.63 -0.75 4.56 4.64 2wvjG1 TYR 55 HB2 -0.26 0.14 0.14 -0.04 3.06 3.04 2wvjG1 TYR 55 HB3 -0.12 -0.05 0.20 -0.04 2.98 2.96 2wvjG1 TYR 55 HD2 -0.65 0.07 0.03 -0.04 7.15 6.56 2wvjG1 TYR 55 HE2 -0.63 0.06 0.02 -0.04 6.85 6.25 2wvjG1 ALA 56 H -0.20 0.57 0.24 -0.55 8.40 8.46 2wvjG1 ALA 56 HA -0.14 0.14 0.18 -0.75 4.34 3.77 2wvjG1 ALA 56 HB3 -0.15 -0.02 -0.14 -0.04 1.41 1.07 2wvjG1 LYS 57 H -1.26 0.04 -0.23 -0.55 8.42 6.41 2wvjG1 LYS 57 HA -0.31 0.16 0.46 -0.75 4.32 3.88 2wvjG1 LYS 57 HB2 -1.07 -0.02 0.02 -0.04 1.87 0.75 2wvjG1 LYS 57 HB3 -0.31 -0.00 0.06 -0.04 1.79 1.50 2wvjG1 LYS 57 HG2 -0.26 0.05 -0.03 -0.04 1.46 1.19 2wvjG1 LYS 57 HG3 -0.48 -0.05 0.00 -0.04 1.46 0.89 2wvjG1 LYS 57 HD2 -0.07 0.00 0.02 -0.04 1.69 1.61 2wvjG1 LYS 57 HD3 -0.12 0.00 0.02 -0.04 1.68 1.54 2wvjG1 LYS 57 HE2 -0.04 0.01 0.01 -0.04 2.99 2.94 2wvjG1 LYS 57 HE3 -0.09 0.02 -0.00 -0.04 2.99 2.87 2wvjG1 ASP 58 H -0.40 0.29 -0.36 -0.55 8.40 7.38 2wvjG1 ASP 58 HA -0.09 0.03 0.88 -0.75 4.63 4.70 2wvjG1 ASP 58 HB2 0.03 -0.07 0.06 -0.04 2.71 2.68 2wvjG1 ASP 58 HB3 0.02 0.12 0.19 -0.04 2.70 2.98 2wvjG1 THR 59 H -0.05 0.17 0.03 -0.55 8.28 7.87 2wvjG1 THR 59 HA -0.04 0.26 0.46 -0.75 4.39 4.32 2wvjG1 THR 59 HB -0.01 -0.01 0.08 -0.04 4.32 4.34 2wvjG1 THR 59 HG23 -0.07 0.02 -0.11 -0.04 1.22 1.01 2wvjG1 ARG 60 H 0.01 -0.05 -0.29 -0.55 8.46 7.57 2wvjG1 ARG 60 HA 0.06 -0.02 0.29 -0.75 4.34 3.92 2wvjG1 ARG 60 HB2 0.03 0.05 -0.04 -0.04 1.90 1.90 2wvjG1 ARG 60 HB3 0.07 -0.03 -0.06 -0.04 1.80 1.74 2wvjG1 ARG 60 HG2 0.06 0.02 -0.03 -0.04 1.67 1.67 2wvjG1 ARG 60 HG3 0.03 -0.04 -0.03 -0.04 1.67 1.60 2wvjG1 ARG 60 HD2 0.09 -0.04 -0.16 -0.04 3.22 3.07 2wvjG1 ARG 60 HD3 0.08 -0.13 -0.21 -0.04 3.22 2.92 2wvjG1 TYR 61 H 0.18 0.05 0.08 -0.55 8.29 8.05 2wvjG1 TYR 61 HA 0.01 0.24 0.51 -0.75 4.56 4.57 2wvjG1 TYR 61 HB2 0.01 0.06 0.08 -0.04 3.06 3.18 2wvjG1 TYR 61 HB3 0.02 -0.05 0.10 -0.04 2.98 3.01 2wvjG1 TYR 61 HD2 0.02 -0.01 0.02 -0.04 7.15 7.14 2wvjG1 TYR 61 HE2 0.01 0.01 0.00 -0.04 6.85 6.83 2wvjG1 ALA 75 HA 0.01 0.06 0.28 -0.75 4.34 3.94 2wvjG1 ALA 75 HB3 0.00 -0.03 0.13 -0.04 1.41 1.47 2wvjG1 LEU 76 H 0.00 0.31 0.26 -0.55 8.37 8.40 2wvjG1 LEU 76 HA 0.00 0.14 0.41 -0.75 4.35 4.15 2wvjG1 LEU 76 HB2 -0.01 -0.09 0.09 -0.04 1.64 1.60 2wvjG1 LEU 76 HB3 0.00 0.07 0.03 -0.04 1.64 1.70 2wvjG1 LEU 76 HG 0.00 0.08 0.06 -0.04 1.64 1.74 2wvjG1 LEU 76 HD13 0.00 -0.02 0.01 -0.04 0.93 0.89 2wvjG1 LEU 76 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84 2wvjG1 PRO 77 HA 0.04 0.26 0.78 -0.51 4.44 5.01 2wvjG1 PRO 77 HB2 -0.03 -0.08 -0.03 -0.04 2.28 2.10 2wvjG1 PRO 77 HB3 -0.02 0.08 0.01 -0.04 2.02 2.05 2wvjG1 PRO 77 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.04 2wvjG1 PRO 77 HG3 -0.01 0.06 0.07 -0.04 2.03 2.10 2wvjG1 PRO 77 HD2 0.00 0.05 0.25 -0.04 3.68 3.94 2wvjG1 PRO 77 HD3 -0.00 0.28 0.23 -0.04 3.65 4.11 2wvjG1 ALA 78 H 0.13 0.53 0.35 -0.55 8.40 8.87 2wvjG1 ALA 78 HA 0.06 0.10 0.52 -0.75 4.34 4.26 2wvjG1 ALA 78 HB3 0.09 0.06 -0.15 -0.04 1.41 1.36 2wvjG1 CYS 79 H 0.08 0.16 0.17 -0.55 8.50 8.37 2wvjG1 CYS 79 HA 0.10 0.13 0.89 -0.75 4.58 4.94 2wvjG1 CYS 79 HB2 0.03 0.02 0.11 -0.04 2.97 3.09 2wvjG1 CYS 79 HB3 0.06 0.05 0.08 -0.04 2.97 3.11 2wvjG1 LEU 80 H 0.13 0.14 0.16 -0.55 8.37 8.26 2wvjG1 LEU 80 HA 0.24 0.13 0.71 -0.75 4.35 4.68 2wvjG1 LEU 80 HB2 0.06 0.03 0.10 -0.04 1.64 1.79 2wvjG1 LEU 80 HB3 0.04 -0.13 -0.03 -0.04 1.64 1.48 2wvjG1 LEU 80 HG 0.08 0.10 -0.06 -0.04 1.64 1.73 2wvjG1 LEU 80 HD13 0.05 0.02 -0.02 -0.04 0.93 0.94 2wvjG1 LEU 80 HD23 0.08 -0.00 0.09 -0.04 0.89 1.02 2wvjG1 LEU 81 H -0.09 0.13 0.02 -0.55 8.37 7.89 2wvjG1 LEU 81 HA -0.53 0.16 0.29 -0.75 4.35 3.51 2wvjG1 LEU 81 HB2 -0.74 -0.03 -0.03 -0.04 1.64 0.80 2wvjG1 LEU 81 HB3 -2.22 0.13 -0.09 -0.04 1.64 -0.58 2wvjG1 LEU 81 HG -0.79 -0.13 -0.11 -0.04 1.64 0.57 2wvjG1 LEU 81 HD13 -0.34 0.02 -0.21 -0.04 0.93 0.35 2wvjG1 LEU 81 HD23 -1.21 0.04 -0.15 -0.04 0.89 -0.48 2wvjG1 ARG 82 H -0.08 0.02 -0.16 -0.55 8.46 7.69 2wvjG1 ARG 82 HA 0.11 0.12 0.41 -0.75 4.34 4.23 2wvjG1 ARG 82 HB2 0.05 -0.06 0.06 -0.04 1.90 1.90 2wvjG1 ARG 82 HB3 0.03 0.02 -0.09 -0.04 1.80 1.72 2wvjG1 ARG 82 HG2 0.05 0.04 -0.03 -0.04 1.67 1.69 2wvjG1 ARG 82 HG3 0.09 0.04 0.02 -0.04 1.67 1.78 2wvjG1 ARG 82 HD2 0.05 0.06 -0.03 -0.04 3.22 3.26 2wvjG1 ARG 82 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.17 2wvjG1 ASP 83 H -0.02 0.21 -0.46 -0.55 8.40 7.58 2wvjG1 ASP 83 HA 0.01 0.07 0.41 -0.75 4.63 4.37 2wvjG1 ASP 83 HB2 0.01 0.12 0.14 -0.04 2.71 2.94 2wvjG1 ASP 83 HB3 0.01 0.05 0.11 -0.04 2.70 2.83 2wvjG1 VAL 84 H -0.05 0.41 -0.38 -0.55 8.24 7.67 2wvjG1 VAL 84 HA 0.01 0.19 0.92 -0.75 4.13 4.49 2wvjG1 VAL 84 HB -0.00 -0.04 0.15 -0.04 2.12 2.19 2wvjG1 VAL 84 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 2wvjG1 VAL 84 HG23 -0.10 0.00 -0.07 -0.04 0.95 0.74 2wvjG1 ALA 85 H 0.06 0.45 -0.23 -0.55 8.40 8.13 2wvjG1 ALA 85 HA 0.25 0.07 0.33 -0.75 4.34 4.23 2wvjG1 ALA 85 HB3 0.13 -0.00 0.08 -0.04 1.41 1.58 2wvjG1 GLN 86 H 0.04 0.11 -0.27 -0.55 8.47 7.81 2wvjG1 GLN 86 HA 0.02 0.10 0.37 -0.75 4.36 4.10 2wvjG1 GLN 86 HB2 0.02 -0.03 0.04 -0.04 2.15 2.14 2wvjG1 GLN 86 HB3 0.02 0.06 -0.03 -0.04 2.02 2.02 2wvjG1 GLN 86 HG2 0.01 0.03 0.00 -0.04 2.40 2.40 2wvjG1 GLN 86 HG3 0.02 0.02 -0.00 -0.04 2.39 2.38 2wvjG1 GLN 86 HE21 0.02 0.01 0.00 -0.04 6.97 6.97 2wvjG1 GLN 86 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2wvjG1 GLU 87 H 0.03 0.07 -0.20 -0.55 8.60 7.95 2wvjG1 GLU 87 HA 0.02 0.09 0.47 -0.75 4.29 4.10 2wvjG1 GLU 87 HB2 0.02 0.07 0.10 -0.04 2.09 2.24 2wvjG1 GLU 87 HB3 0.02 0.04 -0.01 -0.04 1.99 1.99 2wvjG1 GLU 87 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 2wvjG1 GLU 87 HG3 0.01 -0.00 -0.00 -0.04 2.34 2.30 2wvjG1 ALA 88 H 0.07 0.43 -0.16 -0.55 8.40 8.18 2wvjG1 ALA 88 HA 0.04 0.02 0.25 -0.75 4.34 3.90 2wvjG1 ALA 88 HB3 0.17 -0.01 -0.02 -0.04 1.41 1.50 2wvjG1 LEU 89 H 0.02 0.40 -0.29 -0.55 8.37 7.95 2wvjG1 LEU 89 HA -0.03 0.06 0.40 -0.75 4.35 4.03 2wvjG1 LEU 89 HB2 0.01 0.13 0.15 -0.04 1.64 1.89 2wvjG1 LEU 89 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.52 2wvjG1 LEU 89 HG -0.02 -0.03 0.01 -0.04 1.64 1.57 2wvjG1 LEU 89 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.83 2wvjG1 LEU 89 HD23 0.00 0.00 -0.07 -0.04 0.89 0.78 2wvjG1 GLY 90 H 0.01 0.31 -0.36 -0.55 8.43 7.83 2wvjG1 GLY 90 HA2 -0.00 0.08 0.51 -0.51 4.01 4.09 2wvjG1 GLY 90 HA3 0.00 -0.07 0.31 -0.51 4.01 3.75 2wvjG1 VAL 91 H -0.00 0.42 -0.57 -0.55 8.24 7.53 2wvjG1 VAL 91 HA 0.01 0.05 0.74 -0.75 4.13 4.18 2wvjG1 VAL 91 HB 0.01 0.09 -0.12 -0.04 2.12 2.05 2wvjG1 VAL 91 HG13 -0.01 -0.06 -0.25 -0.04 0.97 0.61 2wvjG1 VAL 91 HG23 0.01 -0.04 -0.44 -0.04 0.95 0.44 2wvjG1 ALA 92 H 0.03 0.31 0.26 -0.55 8.40 8.46 2wvjG1 ALA 92 HA -0.00 0.25 0.88 -0.75 4.34 4.71 2wvjG1 ALA 92 HB3 0.16 -0.01 0.14 -0.04 1.41 1.66 2wvjG1 VAL 93 H -0.03 0.35 0.24 -0.55 8.24 8.25 2wvjG1 VAL 93 HA -0.21 0.32 1.08 -0.75 4.13 4.56 2wvjG1 VAL 93 HB -0.12 -0.06 0.06 -0.04 2.12 1.95 2wvjG1 VAL 93 HG13 -0.27 -0.01 -0.13 -0.04 0.97 0.52 2wvjG1 VAL 93 HG23 -0.65 -0.01 -0.15 -0.04 0.95 0.10 2wvjG1 ILE 94 H -0.11 0.79 0.33 -0.55 8.25 8.72 2wvjG1 ILE 94 HA -0.02 0.31 1.19 -0.75 4.18 4.91 2wvjG1 ILE 94 HB -0.00 -0.05 0.08 -0.04 1.89 1.87 2wvjG1 ILE 94 HG12 0.02 -0.00 -0.16 -0.04 1.49 1.31 2wvjG1 ILE 94 HG13 -0.03 -0.04 -0.58 -0.04 1.21 0.52 2wvjG1 ILE 94 HG23 0.10 -0.03 -0.22 -0.04 0.93 0.74 2wvjG1 ILE 94 HD13 -0.03 0.03 -0.17 -0.04 0.88 0.67 2wvjG1 GLY 95 H -0.01 0.74 0.43 -0.55 8.43 9.04 2wvjG1 GLY 95 HA2 -0.01 0.22 1.00 -0.51 4.01 4.72 2wvjG1 GLY 95 HA3 -0.00 -0.05 0.39 -0.51 4.01 3.84 2wvjG1 ILE 96 H -0.01 0.81 0.47 -0.55 8.25 8.97 2wvjG1 ILE 96 HA -0.04 0.28 1.08 -0.75 4.18 4.75 2wvjG1 ILE 96 HB -0.03 -0.07 0.12 -0.04 1.89 1.87 2wvjG1 ILE 96 HG12 -0.17 0.03 -0.14 -0.04 1.49 1.16 2wvjG1 ILE 96 HG13 -0.02 0.04 -0.49 -0.04 1.21 0.70 2wvjG1 ILE 96 HG23 -0.19 -0.03 -0.20 -0.04 0.93 0.48 2wvjG1 ILE 96 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 2wvjG1 ASP 97 H 0.07 0.86 0.33 -0.55 8.40 9.11 2wvjG1 ASP 97 HA 0.04 0.04 0.96 -0.75 4.63 4.91 2wvjG1 ASP 97 HB2 0.04 0.05 0.01 -0.04 2.71 2.77 2wvjG1 ASP 97 HB3 0.09 -0.00 0.17 -0.04 2.70 2.91 2wvjG1 GLU 98 H 0.01 0.18 0.19 -0.55 8.60 8.45 2wvjG1 GLU 98 HA -0.08 -0.07 0.41 -0.75 4.29 3.79 2wvjG1 GLU 98 HB2 0.14 0.15 0.14 -0.04 2.09 2.48 2wvjG1 GLU 98 HB3 0.14 -0.06 0.22 -0.04 1.99 2.25 2wvjG1 GLU 98 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 2wvjG1 GLU 98 HG3 0.05 -0.01 -0.12 -0.04 2.34 2.22 2wvjG1 GLY 99 H -0.01 0.62 0.12 -0.55 8.43 8.62 2wvjG1 GLY 99 HA2 0.29 0.07 0.14 -0.51 4.01 4.00 2wvjG1 GLY 99 HA3 0.03 0.10 0.19 -0.51 4.01 3.82 2wvjG1 GLN 100 H -0.31 0.01 -0.32 -0.55 8.47 7.31 2wvjG1 GLN 100 HA -0.19 0.05 0.33 -0.75 4.36 3.80 2wvjG1 GLN 100 HB2 -0.56 0.08 -0.05 -0.04 2.15 1.58 2wvjG1 GLN 100 HB3 -0.48 0.08 0.08 -0.04 2.02 1.65 2wvjG1 GLN 100 HG2 -1.95 0.08 -0.32 -0.04 2.40 0.17 2wvjG1 GLN 100 HG3 -3.02 0.01 -0.12 -0.04 2.39 -0.79 2wvjG1 GLN 100 HE21 -0.39 -0.06 0.04 -0.04 6.97 6.52 2wvjG1 GLN 100 HE22 -1.25 0.08 -0.03 -0.04 7.69 6.44 2wvjG1 PHE 101 H -0.40 0.43 -0.32 -0.55 8.34 7.49 2wvjG1 PHE 101 HA -0.36 0.12 0.65 -0.75 4.62 4.27 2wvjG1 PHE 101 HB2 -1.36 0.17 0.09 -0.04 3.15 2.01 2wvjG1 PHE 101 HB3 -2.00 -0.02 0.08 -0.04 3.06 1.07 2wvjG1 PHE 101 HD2 -0.39 0.06 0.04 -0.04 7.28 6.95 2wvjG1 PHE 101 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.27 2wvjG1 PHE 101 HZ 0.09 0.02 -0.08 -0.04 7.32 7.31 2wvjG1 PHE 102 H -0.03 0.35 -0.18 -0.55 8.34 7.93 2wvjG1 PHE 102 HA 0.01 0.29 0.73 -0.75 4.62 4.90 2wvjG1 PHE 102 HB2 -0.06 0.11 0.11 -0.04 3.15 3.27 2wvjG1 PHE 102 HB3 -0.05 -0.24 -0.05 -0.04 3.06 2.67 2wvjG1 PHE 102 HD2 -0.03 -0.06 -0.27 -0.04 7.28 6.87 2wvjG1 PHE 102 HE2 0.04 0.11 -0.44 -0.04 7.38 7.05 2wvjG1 PHE 102 HZ 0.09 0.05 -0.63 -0.04 7.32 6.79 2wvjG1 PRO 103 HA 0.06 0.10 0.44 -0.51 4.44 4.53 2wvjG1 PRO 103 HB2 0.07 -0.02 0.04 -0.04 2.28 2.33 2wvjG1 PRO 103 HB3 0.06 0.06 0.12 -0.04 2.02 2.22 2wvjG1 PRO 103 HG2 0.08 0.03 0.14 -0.04 2.03 2.23 2wvjG1 PRO 103 HG3 0.07 0.09 0.13 -0.04 2.03 2.28 2wvjG1 PRO 103 HD2 0.15 -0.03 0.36 -0.04 3.68 4.13 2wvjG1 PRO 103 HD3 0.07 0.49 0.48 -0.04 3.65 4.64 2wvjG1 ASP 104 H 0.12 0.05 -0.25 -0.55 8.40 7.77 2wvjG1 ASP 104 HA 0.07 0.25 0.80 -0.75 4.63 5.00 2wvjG1 ASP 104 HB2 0.10 0.02 0.14 -0.04 2.71 2.93 2wvjG1 ASP 104 HB3 0.07 0.10 0.01 -0.04 2.70 2.84 2wvjG1 ILE 105 H 0.09 0.50 -0.44 -0.55 8.25 7.86 2wvjG1 ILE 105 HA 0.05 0.01 0.25 -0.75 4.18 3.74 2wvjG1 ILE 105 HB 0.12 0.16 0.13 -0.04 1.89 2.26 2wvjG1 ILE 105 HG12 0.03 -0.03 -0.14 -0.04 1.49 1.31 2wvjG1 ILE 105 HG13 0.04 0.01 -0.26 -0.04 1.21 0.96 2wvjG1 ILE 105 HG23 0.04 0.01 -0.10 -0.04 0.93 0.85 2wvjG1 ILE 105 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 2wvjG1 VAL 106 H 0.05 0.14 -0.16 -0.55 8.24 7.72 2wvjG1 VAL 106 HA 0.03 0.12 0.31 -0.75 4.13 3.83 2wvjG1 VAL 106 HB 0.03 -0.05 0.05 -0.04 2.12 2.11 2wvjG1 VAL 106 HG13 0.02 0.04 -0.20 -0.04 0.97 0.78 2wvjG1 VAL 106 HG23 0.02 -0.02 -0.08 -0.04 0.95 0.83 2wvjG1 GLU 107 H 0.06 0.06 -0.17 -0.55 8.60 8.01 2wvjG1 GLU 107 HA 0.02 0.13 0.36 -0.75 4.29 4.06 2wvjG1 GLU 107 HB2 0.04 0.05 -0.03 -0.04 2.09 2.11 2wvjG1 GLU 107 HB3 0.03 0.05 0.04 -0.04 1.99 2.07 2wvjG1 GLU 107 HG2 0.08 -0.02 0.04 -0.04 2.34 2.39 2wvjG1 GLU 107 HG3 0.05 0.04 0.00 -0.04 2.34 2.39 2wvjG1 PHE 108 H 0.18 0.46 -0.19 -0.55 8.34 8.24 2wvjG1 PHE 108 HA -0.02 0.06 0.42 -0.75 4.62 4.32 2wvjG1 PHE 108 HB2 -0.03 -0.11 0.03 -0.04 3.15 3.00 2wvjG1 PHE 108 HB3 -0.05 0.07 0.03 -0.04 3.06 3.07 2wvjG1 PHE 108 HD2 -0.07 -0.01 -0.24 -0.04 7.28 6.93 2wvjG1 PHE 108 HE2 -0.07 0.03 -0.19 -0.04 7.38 7.10 2wvjG1 PHE 108 HZ -0.07 0.06 -0.16 -0.04 7.32 7.11 2wvjG1 CYS 109 H 0.14 0.43 -0.17 -0.55 8.50 8.35 2wvjG1 CYS 109 HA -0.04 0.04 0.36 -0.75 4.58 4.19 2wvjG1 CYS 109 HB2 0.03 0.10 0.14 -0.04 2.97 3.21 2wvjG1 CYS 109 HB3 0.00 0.01 -0.03 -0.04 2.97 2.90 2wvjG1 GLU 110 H -0.01 0.46 -0.10 -0.55 8.60 8.39 2wvjG1 GLU 110 HA -0.04 0.07 0.41 -0.75 4.29 3.98 2wvjG1 GLU 110 HB2 -0.01 0.03 0.10 -0.04 2.09 2.16 2wvjG1 GLU 110 HB3 -0.02 0.01 0.11 -0.04 1.99 2.05 2wvjG1 GLU 110 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.21 2wvjG1 GLU 110 HG3 -0.03 0.00 -0.22 -0.04 2.34 2.06 2wvjG1 ALA 111 H -0.09 0.46 -0.21 -0.55 8.40 8.01 2wvjG1 ALA 111 HA -0.08 0.02 0.41 -0.75 4.34 3.95 2wvjG1 ALA 111 HB3 -0.12 0.01 0.08 -0.04 1.41 1.33 2wvjG1 MET 112 H -0.29 0.45 -0.21 -0.55 8.47 7.88 2wvjG1 MET 112 HA -0.21 0.08 0.47 -0.75 4.52 4.11 2wvjG1 MET 112 HB2 -0.33 0.04 0.08 -0.04 2.15 1.90 2wvjG1 MET 112 HB3 -0.24 0.02 -0.08 -0.04 2.03 1.69 2wvjG1 MET 112 HG2 -0.95 0.06 0.00 -0.04 2.63 1.70 2wvjG1 MET 112 HG3 -1.06 -0.10 -0.11 -0.04 2.56 1.26 2wvjG1 MET 112 HE3 -0.32 -0.03 -0.09 -0.04 2.10 1.63 2wvjG1 ALA 113 H -0.12 0.58 -0.05 -0.55 8.40 8.26 2wvjG1 ALA 113 HA -0.08 0.31 0.60 -0.75 4.34 4.42 2wvjG1 ALA 113 HB3 -0.06 -0.00 -0.04 -0.04 1.41 1.28 2wvjG1 ASN 114 H -0.07 0.58 -0.12 -0.55 8.53 8.37 2wvjG1 ASN 114 HA -0.04 0.05 0.55 -0.75 4.76 4.56 2wvjG1 ASN 114 HB2 -0.05 0.07 0.12 -0.04 2.88 2.97 2wvjG1 ASN 114 HB3 -0.04 -0.06 0.07 -0.04 2.79 2.73 2wvjG1 ASN 114 HD21 -0.02 -0.07 -0.02 -0.04 7.03 6.87 2wvjG1 ASN 114 HD22 -0.03 -0.06 -0.07 -0.04 7.74 7.54 2wvjG1 ALA 115 H -0.08 0.23 -0.50 -0.55 8.40 7.51 2wvjG1 ALA 115 HA -0.04 0.05 0.70 -0.75 4.34 4.30 2wvjG1 ALA 115 HB3 -0.08 -0.01 0.16 -0.04 1.41 1.44 2wvjG1 GLY 116 H -0.05 0.32 -0.54 -0.55 8.43 7.61 2wvjG1 GLY 116 HA2 -0.03 -0.06 0.24 -0.51 4.01 3.65 2wvjG1 GLY 116 HA3 -0.03 0.10 0.53 -0.51 4.01 4.09 2wvjG1 LYS 117 H -0.08 0.45 0.04 -0.55 8.42 8.28 2wvjG1 LYS 117 HA -0.07 0.27 0.77 -0.75 4.32 4.53 2wvjG1 LYS 117 HB2 -0.11 -0.05 -0.17 -0.04 1.87 1.50 2wvjG1 LYS 117 HB3 -0.10 -0.08 -0.27 -0.04 1.79 1.30 2wvjG1 LYS 117 HG2 -0.07 -0.06 -0.18 -0.04 1.46 1.11 2wvjG1 LYS 117 HG3 -0.05 0.13 -0.01 -0.04 1.46 1.49 2wvjG1 LYS 117 HD2 -0.06 0.05 -0.23 -0.04 1.69 1.40 2wvjG1 LYS 117 HD3 -0.11 -0.12 -0.02 -0.04 1.68 1.39 2wvjG1 LYS 117 HE2 -0.06 -0.14 0.02 -0.04 2.99 2.76 2wvjG1 LYS 117 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.88 2wvjG1 THR 118 H -0.18 0.53 0.36 -0.55 8.28 8.45 2wvjG1 THR 118 HA -0.14 0.05 0.91 -0.75 4.39 4.46 2wvjG1 THR 118 HB -0.53 -0.02 0.22 -0.04 4.32 3.95 2wvjG1 THR 118 HG23 -0.32 -0.04 -0.17 -0.04 1.22 0.64 2wvjG1 VAL 119 H -0.08 0.79 0.36 -0.55 8.24 8.75 2wvjG1 VAL 119 HA -0.06 0.22 1.03 -0.75 4.13 4.57 2wvjG1 VAL 119 HB -0.04 -0.00 0.26 -0.04 2.12 2.29 2wvjG1 VAL 119 HG13 0.02 -0.04 -0.09 -0.04 0.97 0.82 2wvjG1 VAL 119 HG23 -0.09 0.05 -0.17 -0.04 0.95 0.70 2wvjG1 ILE 120 H -0.03 0.82 0.40 -0.55 8.25 8.89 2wvjG1 ILE 120 HA -0.01 0.18 1.05 -0.75 4.18 4.65 2wvjG1 ILE 120 HB -0.01 -0.05 0.09 -0.04 1.89 1.89 2wvjG1 ILE 120 HG12 0.00 0.03 -0.22 -0.04 1.49 1.26 2wvjG1 ILE 120 HG13 -0.07 -0.01 -0.49 -0.04 1.21 0.60 2wvjG1 ILE 120 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.76 2wvjG1 ILE 120 HD13 0.05 -0.00 -0.21 -0.04 0.88 0.68 2wvjG1 VAL 121 H -0.01 0.73 0.36 -0.55 8.24 8.78 2wvjG1 VAL 121 HA -0.00 0.22 1.16 -0.75 4.13 4.75 2wvjG1 VAL 121 HB -0.01 0.02 0.17 -0.04 2.12 2.26 2wvjG1 VAL 121 HG13 -0.00 -0.03 -0.20 -0.04 0.97 0.69 2wvjG1 VAL 121 HG23 0.00 0.01 -0.18 -0.04 0.95 0.75 2wvjG1 ALA 122 H -0.00 0.72 0.43 -0.55 8.40 9.00 2wvjG1 ALA 122 HA -0.02 0.31 1.03 -0.75 4.34 4.90 2wvjG1 ALA 122 HB3 -0.01 -0.04 0.05 -0.04 1.41 1.37 2wvjG1 ALA 123 H -0.05 0.84 0.30 -0.55 8.40 8.94 2wvjG1 ALA 123 HA -0.13 -0.14 0.71 -0.75 4.34 4.03 2wvjG1 ALA 123 HB3 -0.10 0.04 -0.16 -0.04 1.41 1.14 2wvjG1 LEU 124 H -0.26 0.02 0.12 -0.55 8.37 7.71 2wvjG1 LEU 124 HA -0.09 0.32 0.75 -0.75 4.35 4.58 2wvjG1 LEU 124 HB2 -0.40 -0.12 0.15 -0.04 1.64 1.23 2wvjG1 LEU 124 HB3 -0.05 0.08 -0.09 -0.04 1.64 1.54 2wvjG1 LEU 124 HG -0.00 0.16 0.08 -0.04 1.64 1.84 2wvjG1 LEU 124 HD13 -0.12 0.05 -0.11 -0.04 0.93 0.70 2wvjG1 LEU 124 HD23 -0.15 -0.02 0.00 -0.04 0.89 0.69 2wvjG1 ASP 125 H -0.02 0.20 0.26 -0.55 8.40 8.29 2wvjG1 ASP 125 HA -0.00 0.10 0.65 -0.75 4.63 4.63 2wvjG1 ASP 125 HB2 0.01 0.04 0.05 -0.04 2.71 2.76 2wvjG1 ASP 125 HB3 -0.01 0.00 0.11 -0.04 2.70 2.76 2wvjG1 GLY 126 H 0.06 0.09 0.01 -0.55 8.43 8.04 2wvjG1 GLY 126 HA2 0.05 0.36 0.85 -0.51 4.01 4.75 2wvjG1 GLY 126 HA3 0.04 0.03 0.17 -0.51 4.01 3.74 2wvjG1 THR 127 H -0.08 0.62 0.16 -0.55 8.28 8.43 2wvjG1 THR 127 HA -0.03 0.12 0.62 -0.75 4.39 4.35 2wvjG1 THR 127 HB -0.12 -0.01 0.21 -0.04 4.32 4.35 2wvjG1 THR 127 HG23 -0.78 0.06 -0.05 -0.04 1.22 0.41 2wvjG1 PHE 128 H 0.48 0.20 0.17 -0.55 8.34 8.64 2wvjG1 PHE 128 HA 0.18 0.35 0.58 -0.75 4.62 4.97 2wvjG1 PHE 128 HB2 0.16 -0.06 0.20 -0.04 3.15 3.41 2wvjG1 PHE 128 HB3 0.28 -0.02 0.13 -0.04 3.06 3.42 2wvjG1 PHE 128 HD2 0.01 -0.06 0.05 -0.04 7.28 7.24 2wvjG1 PHE 128 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.21 2wvjG1 PHE 128 HZ -0.01 0.13 -0.08 -0.04 7.32 7.32 2wvjG1 GLN 129 H -0.48 -0.08 -0.41 -0.55 8.47 6.95 2wvjG1 GLN 129 HA -0.17 0.28 0.75 -0.75 4.36 4.47 2wvjG1 GLN 129 HB2 -0.44 -0.10 0.01 -0.04 2.15 1.58 2wvjG1 GLN 129 HB3 -0.26 0.06 0.10 -0.04 2.02 1.88 2wvjG1 GLN 129 HG2 -0.53 0.10 -0.04 -0.04 2.40 1.89 2wvjG1 GLN 129 HG3 -2.07 -0.08 -0.12 -0.04 2.39 0.08 2wvjG1 GLN 129 HE21 -0.16 0.01 -0.00 -0.04 6.97 6.78 2wvjG1 GLN 129 HE22 -0.36 -0.09 -0.01 -0.04 7.69 7.19 2wvjG1 ARG 130 H -0.10 0.46 -0.35 -0.55 8.46 7.91 2wvjG1 ARG 130 HA -0.10 0.00 0.25 -0.75 4.34 3.74 2wvjG1 ARG 130 HB2 -0.31 0.20 0.05 -0.04 1.90 1.79 2wvjG1 ARG 130 HB3 -0.27 -0.05 0.17 -0.04 1.80 1.62 2wvjG1 ARG 130 HG2 -0.39 -0.05 -0.02 -0.04 1.67 1.16 2wvjG1 ARG 130 HG3 -0.96 0.09 -0.24 -0.04 1.67 0.51 2wvjG1 ARG 130 HD2 -1.21 -0.04 -0.05 -0.04 3.22 1.88 2wvjG1 ARG 130 HD3 -1.87 -0.05 -0.09 -0.04 3.22 1.17 2wvjG1 LYS 131 H -0.14 -0.10 -0.21 -0.55 8.42 7.41 2wvjG1 LYS 131 HA -0.07 0.25 0.77 -0.75 4.32 4.51 2wvjG1 LYS 131 HB2 -0.16 -0.16 -0.02 -0.04 1.87 1.49 2wvjG1 LYS 131 HB3 -0.09 0.10 0.05 -0.04 1.79 1.80 2wvjG1 LYS 131 HG2 -0.08 0.04 0.00 -0.04 1.46 1.38 2wvjG1 LYS 131 HG3 -0.12 0.14 -0.28 -0.04 1.46 1.17 2wvjG1 LYS 131 HD2 -0.17 -0.06 -0.04 -0.04 1.69 1.39 2wvjG1 LYS 131 HD3 -0.10 -0.02 -0.01 -0.04 1.68 1.51 2wvjG1 LYS 131 HE2 -0.07 -0.02 -0.00 -0.04 2.99 2.86 2wvjG1 LYS 131 HE3 -0.06 -0.01 0.00 -0.04 2.99 2.89 2wvjG1 PRO 132 HA 0.01 0.25 0.52 -0.51 4.44 4.71 2wvjG1 PRO 132 HB2 -0.01 0.05 0.03 -0.04 2.28 2.31 2wvjG1 PRO 132 HB3 0.00 -0.03 0.06 -0.04 2.02 2.02 2wvjG1 PRO 132 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 2wvjG1 PRO 132 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 2wvjG1 PRO 132 HD2 -0.04 0.09 0.20 -0.04 3.68 3.88 2wvjG1 PRO 132 HD3 -0.04 0.18 0.22 -0.04 3.65 3.97 2wvjG1 PHE 133 H 0.11 0.33 0.07 -0.55 8.34 8.30 2wvjG1 PHE 133 HA -0.08 0.08 0.66 -0.75 4.62 4.52 2wvjG1 PHE 133 HB2 -0.11 -0.03 -0.38 -0.04 3.15 2.59 2wvjG1 PHE 133 HB3 -0.16 0.03 0.01 -0.04 3.06 2.90 2wvjG1 PHE 133 HD2 -0.18 0.12 -0.38 -0.04 7.28 6.80 2wvjG1 PHE 133 HE2 -0.23 0.02 -0.10 -0.04 7.38 7.03 2wvjG1 PHE 133 HZ -0.14 -0.00 -0.13 -0.04 7.32 7.01 2wvjG1 GLY 134 H 0.05 0.17 0.14 -0.55 8.43 8.25 2wvjG1 GLY 134 HA2 0.06 0.05 0.33 -0.51 4.01 3.95 2wvjG1 GLY 134 HA3 0.09 0.14 0.54 -0.51 4.01 4.27 2wvjG1 ALA 135 H 0.03 0.21 0.17 -0.55 8.40 8.27 2wvjG1 ALA 135 HA 0.02 0.21 0.71 -0.75 4.34 4.53 2wvjG1 ALA 135 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 2wvjG1 ILE 136 H 0.01 0.47 -0.19 -0.55 8.25 7.99 2wvjG1 ILE 136 HA -0.00 0.02 0.20 -0.75 4.18 3.65 2wvjG1 ILE 136 HB -0.06 0.02 0.07 -0.04 1.89 1.88 2wvjG1 ILE 136 HG12 -0.07 0.01 -0.17 -0.04 1.49 1.22 2wvjG1 ILE 136 HG13 -0.03 0.01 -0.16 -0.04 1.21 1.00 2wvjG1 ILE 136 HG23 -0.01 0.09 -0.01 -0.04 0.93 0.97 2wvjG1 ILE 136 HD13 -0.03 -0.03 -0.22 -0.04 0.88 0.56 2wvjG1 LEU 137 H 0.01 0.16 -0.25 -0.55 8.37 7.75 2wvjG1 LEU 137 HA -0.00 0.08 0.37 -0.75 4.35 4.05 2wvjG1 LEU 137 HB2 0.00 0.03 0.00 -0.04 1.64 1.64 2wvjG1 LEU 137 HB3 0.00 0.05 0.07 -0.04 1.64 1.72 2wvjG1 LEU 137 HG 0.01 -0.05 0.05 -0.04 1.64 1.61 2wvjG1 LEU 137 HD13 0.00 0.03 0.02 -0.04 0.93 0.94 2wvjG1 LEU 137 HD23 0.00 0.01 -0.01 -0.04 0.89 0.84 2wvjG1 ASN 138 H 0.01 0.32 -0.40 -0.55 8.53 7.91 2wvjG1 ASN 138 HA 0.00 0.10 0.51 -0.75 4.76 4.62 2wvjG1 ASN 138 HB2 0.01 0.12 0.06 -0.04 2.88 3.03 2wvjG1 ASN 138 HB3 0.01 -0.01 0.07 -0.04 2.79 2.82 2wvjG1 ASN 138 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 2wvjG1 ASN 138 HD22 0.01 0.04 -0.00 -0.04 7.74 7.74 2wvjG1 LEU 139 H 0.00 0.41 -0.33 -0.55 8.37 7.91 2wvjG1 LEU 139 HA 0.00 0.07 0.55 -0.75 4.35 4.22 2wvjG1 LEU 139 HB2 -0.00 0.22 0.06 -0.04 1.64 1.88 2wvjG1 LEU 139 HB3 -0.00 -0.01 -0.14 -0.04 1.64 1.45 2wvjG1 LEU 139 HG 0.01 -0.07 -0.10 -0.04 1.64 1.45 2wvjG1 LEU 139 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 2wvjG1 LEU 139 HD23 0.01 0.02 -0.07 -0.04 0.89 0.82 2wvjG1 VAL 140 H -0.00 0.31 -0.31 -0.55 8.24 7.69 2wvjG1 VAL 140 HA -0.00 0.00 0.21 -0.75 4.13 3.58 2wvjG1 VAL 140 HB -0.00 0.16 0.15 -0.04 2.12 2.39 2wvjG1 VAL 140 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 2wvjG1 VAL 140 HG23 -0.00 -0.04 0.04 -0.04 0.95 0.91 2wvjG1 PRO 141 HA -0.00 0.08 0.42 -0.51 4.44 4.43 2wvjG1 PRO 141 HB2 -0.00 0.05 -0.08 -0.04 2.28 2.21 2wvjG1 PRO 141 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.04 2wvjG1 PRO 141 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 2wvjG1 PRO 141 HG3 -0.00 -0.00 0.04 -0.04 2.03 2.02 2wvjG1 PRO 141 HD2 0.00 0.25 -0.27 -0.04 3.68 3.62 2wvjG1 PRO 141 HD3 0.00 0.14 0.13 -0.04 3.65 3.88 2wvjG1 LEU 142 H -0.00 0.24 -0.62 -0.55 8.37 7.44 2wvjG1 LEU 142 HA -0.01 0.11 0.63 -0.75 4.35 4.33 2wvjG1 LEU 142 HB2 -0.00 0.08 0.06 -0.04 1.64 1.74 2wvjG1 LEU 142 HB3 -0.01 -0.07 0.10 -0.04 1.64 1.62 2wvjG1 LEU 142 HG -0.00 0.06 -0.03 -0.04 1.64 1.63 2wvjG1 LEU 142 HD13 0.00 -0.05 -0.02 -0.04 0.93 0.83 2wvjG1 LEU 142 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.77 2wvjG1 ALA 143 H -0.00 0.41 -0.21 -0.55 8.40 8.05 2wvjG1 ALA 143 HA -0.01 0.02 0.69 -0.75 4.34 4.29 2wvjG1 ALA 143 HB3 -0.01 0.00 -0.07 -0.04 1.41 1.29 2wvjG1 GLU 144 H -0.01 0.24 0.36 -0.55 8.60 8.65 2wvjG1 GLU 144 HA -0.00 0.18 0.80 -0.75 4.29 4.52 2wvjG1 GLU 144 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.10 2wvjG1 GLU 144 HB3 -0.00 0.03 0.13 -0.04 1.99 2.10 2wvjG1 GLU 144 HG2 -0.01 0.08 0.19 -0.04 2.34 2.56 2wvjG1 GLU 144 HG3 -0.00 0.04 0.07 -0.04 2.34 2.41 2wvjG1 SER 145 H -0.00 0.33 0.16 -0.55 8.46 8.40 2wvjG1 SER 145 HA -0.00 0.17 0.90 -0.75 4.49 4.81 2wvjG1 SER 145 HB2 0.01 0.07 -0.10 -0.04 3.95 3.88 2wvjG1 SER 145 HB3 0.00 -0.09 0.19 -0.04 3.93 3.99 2wvjG1 VAL 146 H -0.00 0.30 0.14 -0.55 8.24 8.13 2wvjG1 VAL 146 HA -0.01 0.20 0.90 -0.75 4.13 4.47 2wvjG1 VAL 146 HB -0.00 0.02 0.05 -0.04 2.12 2.14 2wvjG1 VAL 146 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 2wvjG1 VAL 146 HG23 -0.00 -0.00 -0.20 -0.04 0.95 0.70 2wvjG1 VAL 147 H -0.01 0.56 0.33 -0.55 8.24 8.58 2wvjG1 VAL 147 HA -0.01 0.14 0.64 -0.75 4.13 4.15 2wvjG1 VAL 147 HB -0.00 0.04 -0.12 -0.04 2.12 2.00 2wvjG1 VAL 147 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 2wvjG1 VAL 147 HG23 -0.01 0.02 0.01 -0.04 0.95 0.94 2wvjG1 LYS 148 H -0.01 0.23 0.11 -0.55 8.42 8.19 2wvjG1 LYS 148 HA -0.02 0.11 0.76 -0.75 4.32 4.42 2wvjG1 LYS 148 HB2 -0.02 -0.03 -0.02 -0.04 1.87 1.76 2wvjG1 LYS 148 HB3 -0.02 0.01 0.11 -0.04 1.79 1.84 2wvjG1 LYS 148 HG2 -0.05 0.23 -0.18 -0.04 1.46 1.43 2wvjG1 LYS 148 HG3 -0.03 -0.14 -0.14 -0.04 1.46 1.10 2wvjG1 LYS 148 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.56 2wvjG1 LYS 148 HD3 -0.04 0.00 -0.01 -0.04 1.68 1.59 2wvjG1 LYS 148 HE2 -0.12 0.03 0.07 -0.04 2.99 2.93 2wvjG1 LYS 148 HE3 -0.06 -0.13 0.04 -0.04 2.99 2.79 2wvjG1 LEU 149 H -0.02 0.71 0.19 -0.55 8.37 8.70 2wvjG1 LEU 149 HA -0.02 0.08 0.60 -0.75 4.35 4.26 2wvjG1 LEU 149 HB2 -0.02 -0.07 0.05 -0.04 1.64 1.56 2wvjG1 LEU 149 HB3 -0.01 0.10 0.14 -0.04 1.64 1.83 2wvjG1 LEU 149 HG -0.01 0.08 -0.00 -0.04 1.64 1.66 2wvjG1 LEU 149 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 2wvjG1 LEU 149 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.76 2wvjG1 THR 150 H -0.01 0.16 0.23 -0.55 8.28 8.11 2wvjG1 THR 150 HA -0.04 0.25 1.03 -0.75 4.39 4.87 2wvjG1 THR 150 HB -0.03 -0.01 0.14 -0.04 4.32 4.38 2wvjG1 THR 150 HG23 -0.03 0.00 -0.06 -0.04 1.22 1.09 2wvjG1 ALA 151 H -0.01 0.65 0.29 -0.55 8.40 8.78 2wvjG1 ALA 151 HA 0.05 0.24 0.79 -0.75 4.34 4.67 2wvjG1 ALA 151 HB3 0.10 -0.03 -0.17 -0.04 1.41 1.27 2wvjG1 VAL 152 H 0.06 0.23 0.11 -0.55 8.24 8.08 2wvjG1 VAL 152 HA 0.04 0.17 0.79 -0.75 4.13 4.38 2wvjG1 VAL 152 HB 0.05 -0.03 0.08 -0.04 2.12 2.18 2wvjG1 VAL 152 HG13 0.12 0.06 -0.12 -0.04 0.97 0.99 2wvjG1 VAL 152 HG23 0.04 0.01 -0.06 -0.04 0.95 0.90 2wvjG1 CYS 153 H 0.02 0.89 0.07 -0.55 8.50 8.93 2wvjG1 CYS 153 HA -0.01 0.17 0.27 -0.75 4.58 4.26 2wvjG1 CYS 153 HB2 -0.00 0.10 -0.18 -0.04 2.97 2.85 2wvjG1 CYS 153 HB3 -0.05 -0.09 0.13 -0.04 2.97 2.92 2wvjG1 MET 154 H -0.10 0.68 0.37 -0.55 8.47 8.88 2wvjG1 MET 154 HA -0.17 0.14 0.42 -0.75 4.52 4.16 2wvjG1 MET 154 HB2 -0.40 0.02 0.20 -0.04 2.15 1.93 2wvjG1 MET 154 HB3 -0.56 0.04 0.20 -0.04 2.03 1.66 2wvjG1 MET 154 HG2 -0.23 0.02 0.09 -0.04 2.63 2.47 2wvjG1 MET 154 HG3 -0.18 0.13 0.15 -0.04 2.56 2.62 2wvjG1 MET 154 HE3 -0.97 -0.00 0.08 -0.04 2.10 1.17 2wvjG1 GLU 155 H -0.30 -0.22 -0.39 -0.55 8.60 7.14 2wvjG1 GLU 155 HA -0.33 0.31 0.91 -0.75 4.29 4.42 2wvjG1 GLU 155 HB2 -0.09 -0.15 0.03 -0.04 2.09 1.84 2wvjG1 GLU 155 HB3 -0.09 0.07 0.02 -0.04 1.99 1.96 2wvjG1 GLU 155 HG2 0.01 0.10 -0.08 -0.04 2.34 2.34 2wvjG1 GLU 155 HG3 -0.04 -0.11 -0.34 -0.04 2.34 1.80 2wvjG1 CYS 156 H -0.38 -0.23 0.03 -0.55 8.50 7.38 2wvjG1 CYS 156 HA -0.24 0.32 0.80 -0.75 4.58 4.70 2wvjG1 CYS 156 HB2 -0.02 0.10 0.12 -0.04 2.97 3.13 2wvjG1 CYS 156 HB3 -0.08 0.01 -0.11 -0.04 2.97 2.75 2wvjG1 PHE 157 H -0.43 0.02 0.09 -0.55 8.34 7.46 2wvjG1 PHE 157 HA -0.01 0.23 0.37 -0.75 4.62 4.45 2wvjG1 PHE 157 HB2 -0.00 0.14 -0.05 -0.04 3.15 3.19 2wvjG1 PHE 157 HB3 -0.01 -0.02 0.12 -0.04 3.06 3.11 2wvjG1 PHE 157 HD2 -0.02 0.06 -0.19 -0.04 7.28 7.09 2wvjG1 PHE 157 HE2 -0.04 0.01 -0.10 -0.04 7.38 7.22 2wvjG1 PHE 157 HZ -0.03 0.02 -0.08 -0.04 7.32 7.19 2wvjG1 ARG 158 H 0.02 -0.11 -0.39 -0.55 8.46 7.43 2wvjG1 ARG 158 HA 0.06 0.23 0.78 -0.75 4.34 4.65 2wvjG1 ARG 158 HB2 0.03 -0.10 0.05 -0.04 1.90 1.83 2wvjG1 ARG 158 HB3 0.03 -0.04 0.20 -0.04 1.80 1.95 2wvjG1 ARG 158 HG2 0.05 0.11 -0.01 -0.04 1.67 1.78 2wvjG1 ARG 158 HG3 0.04 0.02 -0.05 -0.04 1.67 1.64 2wvjG1 ARG 158 HD2 0.04 0.05 0.02 -0.04 3.22 3.28 2wvjG1 ARG 158 HD3 0.04 -0.07 0.03 -0.04 3.22 3.18 2wvjG1 GLU 159 H 0.02 0.13 0.14 -0.55 8.60 8.34 2wvjG1 GLU 159 HA 0.02 0.24 0.65 -0.75 4.29 4.44 2wvjG1 GLU 159 HB2 0.01 -0.04 0.16 -0.04 2.09 2.18 2wvjG1 GLU 159 HB3 -0.02 -0.00 -0.06 -0.04 1.99 1.87 2wvjG1 GLU 159 HG2 -0.00 0.05 0.05 -0.04 2.34 2.40 2wvjG1 GLU 159 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 2wvjG1 ALA 160 H -0.01 0.91 0.20 -0.55 8.40 8.96 2wvjG1 ALA 160 HA -0.03 0.05 0.56 -0.75 4.34 4.16 2wvjG1 ALA 160 HB3 0.03 -0.03 -0.52 -0.04 1.41 0.85 2wvjG1 ALA 161 H -0.32 0.26 0.25 -0.55 8.40 8.04 2wvjG1 ALA 161 HA -0.27 0.23 0.95 -0.75 4.34 4.50 2wvjG1 ALA 161 HB3 -0.82 0.01 0.04 -0.04 1.41 0.59 2wvjG1 TYR 162 H -0.13 0.29 0.24 -0.55 8.29 8.14 2wvjG1 TYR 162 HA -0.01 0.18 0.91 -0.75 4.56 4.89 2wvjG1 TYR 162 HB2 -0.01 0.03 -0.10 -0.04 3.06 2.94 2wvjG1 TYR 162 HB3 -0.18 0.08 0.01 -0.04 2.98 2.85 2wvjG1 TYR 162 HD2 -0.09 0.07 -0.25 -0.04 7.15 6.84 2wvjG1 TYR 162 HE2 -0.05 -0.06 -0.06 -0.04 6.85 6.64 2wvjG1 SER 163 H 0.21 0.28 0.14 -0.55 8.46 8.54 2wvjG1 SER 163 HA 0.25 0.22 1.03 -0.75 4.49 5.24 2wvjG1 SER 163 HB2 0.15 0.07 0.05 -0.04 3.95 4.18 2wvjG1 SER 163 HB3 0.11 0.05 -0.03 -0.04 3.93 4.01 2wvjG1 LYS 164 H 0.32 0.83 0.31 -0.55 8.42 9.32 2wvjG1 LYS 164 HA 0.25 0.22 0.93 -0.75 4.32 4.97 2wvjG1 LYS 164 HB2 0.15 -0.04 -0.04 -0.04 1.87 1.89 2wvjG1 LYS 164 HB3 0.17 -0.08 0.09 -0.04 1.79 1.92 2wvjG1 LYS 164 HG2 -0.02 0.12 -0.39 -0.04 1.46 1.13 2wvjG1 LYS 164 HG3 -0.16 0.10 0.02 -0.04 1.46 1.39 2wvjG1 LYS 164 HD2 0.04 -0.17 -0.11 -0.04 1.69 1.41 2wvjG1 LYS 164 HD3 -0.05 0.03 -0.11 -0.04 1.68 1.51 2wvjG1 LYS 164 HE2 -0.21 0.12 0.01 -0.04 2.99 2.88 2wvjG1 LYS 164 HE3 -0.15 -0.12 -0.01 -0.04 2.99 2.67 2wvjG1 ARG 165 H 0.23 0.22 0.21 -0.55 8.46 8.57 2wvjG1 ARG 165 HA -0.23 0.08 0.78 -0.75 4.34 4.21 2wvjG1 ARG 165 HB2 -0.04 -0.09 0.11 -0.04 1.90 1.84 2wvjG1 ARG 165 HB3 0.04 0.08 0.15 -0.04 1.80 2.03 2wvjG1 ARG 165 HG2 -0.24 0.21 -0.25 -0.04 1.67 1.35 2wvjG1 ARG 165 HG3 -0.49 -0.05 0.07 -0.04 1.67 1.15 2wvjG1 ARG 165 HD2 -0.72 0.13 -0.07 -0.04 3.22 2.52 2wvjG1 ARG 165 HD3 -0.39 -0.16 -0.13 -0.04 3.22 2.50 2wvjG1 LEU 166 H -0.29 0.62 0.32 -0.55 8.37 8.47 2wvjG1 LEU 166 HA -0.15 0.11 0.51 -0.75 4.35 4.07 2wvjG1 LEU 166 HB2 -0.19 -0.03 0.04 -0.04 1.64 1.43 2wvjG1 LEU 166 HB3 -0.18 -0.02 -0.03 -0.04 1.64 1.38 2wvjG1 LEU 166 HG -0.23 -0.03 -0.48 -0.04 1.64 0.85 2wvjG1 LEU 166 HD13 -0.25 0.03 -0.31 -0.04 0.93 0.35 2wvjG1 LEU 166 HD23 -0.65 -0.00 -0.19 -0.04 0.89 0.00 2wvjG1 GLY 167 H -0.21 0.02 0.06 -0.55 8.43 7.75 2wvjG1 GLY 167 HA2 -0.09 0.16 0.57 -0.51 4.01 4.13 2wvjG1 GLY 167 HA3 -0.13 -0.10 0.37 -0.51 4.01 3.65 2wvjG1 THR 168 H -0.08 0.05 0.13 -0.55 8.28 7.84 2wvjG1 THR 168 HA -0.05 0.33 0.70 -0.75 4.39 4.62 2wvjG1 THR 168 HB -0.03 0.01 0.13 -0.04 4.32 4.39 2wvjG1 THR 168 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.10 2wvjG1 GLU 169 H -0.13 -0.03 -0.12 -0.55 8.60 7.78 2wvjG1 GLU 169 HA -0.06 0.04 0.44 -0.75 4.29 3.95 2wvjG1 GLU 169 HB2 -0.10 -0.06 0.01 -0.04 2.09 1.90 2wvjG1 GLU 169 HB3 -0.08 -0.00 0.09 -0.04 1.99 1.95 2wvjG1 GLU 169 HG2 -0.24 0.07 -0.06 -0.04 2.34 2.06 2wvjG1 GLU 169 HG3 -0.15 0.04 -0.06 -0.04 2.34 2.12 2wvjG1 LYS 170 H -0.04 -0.04 0.20 -0.55 8.42 7.99 2wvjG1 LYS 170 HA 0.08 0.23 0.53 -0.75 4.32 4.42 2wvjG1 LYS 170 HB2 0.02 0.05 0.07 -0.04 1.87 1.96 2wvjG1 LYS 170 HB3 0.03 -0.06 0.02 -0.04 1.79 1.74 2wvjG1 LYS 170 HG2 0.08 -0.04 0.01 -0.04 1.46 1.47 2wvjG1 LYS 170 HG3 0.08 0.07 0.02 -0.04 1.46 1.59 2wvjG1 LYS 170 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 2wvjG1 LYS 170 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 2wvjG1 LYS 170 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2wvjG1 LYS 170 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 2wvjG1 GLU 171 H -0.02 -0.09 0.05 -0.55 8.60 7.99 2wvjG1 GLU 171 HA 0.06 0.07 0.48 -0.75 4.29 4.14 2wvjG1 GLU 171 HB2 0.04 -0.05 0.04 -0.04 2.09 2.07 2wvjG1 GLU 171 HB3 0.02 0.01 0.09 -0.04 1.99 2.07 2wvjG1 GLU 171 HG2 -0.03 0.02 -0.29 -0.04 2.34 2.01 2wvjG1 GLU 171 HG3 0.01 0.14 -0.07 -0.04 2.34 2.38 2wvjG1 VAL 172 H 0.08 0.09 0.14 -0.55 8.24 7.99 2wvjG1 VAL 172 HA 0.24 0.11 0.49 -0.75 4.13 4.22 2wvjG1 VAL 172 HB 0.03 -0.04 0.18 -0.04 2.12 2.25 2wvjG1 VAL 172 HG13 -0.31 -0.02 -0.09 -0.04 0.97 0.51 2wvjG1 VAL 172 HG23 -0.00 0.02 0.07 -0.04 0.95 1.00 2wvjG1 GLU 173 H 0.13 0.06 -0.03 -0.55 8.60 8.22 2wvjG1 GLU 173 HA 0.38 0.06 0.42 -0.75 4.29 4.40 2wvjG1 GLU 173 HB2 0.30 -0.01 0.08 -0.04 2.09 2.43 2wvjG1 GLU 173 HB3 0.13 0.01 0.16 -0.04 1.99 2.25 2wvjG1 GLU 173 HG2 0.04 -0.01 -0.15 -0.04 2.34 2.18 2wvjG1 GLU 173 HG3 0.12 -0.01 -0.06 -0.04 2.34 2.35 2wvjG1 VAL 174 H 0.24 0.32 0.13 -0.55 8.24 8.39 2wvjG1 VAL 174 HA 0.06 0.10 0.56 -0.75 4.13 4.09 2wvjG1 VAL 174 HB 0.07 0.02 0.07 -0.04 2.12 2.23 2wvjG1 VAL 174 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 2wvjG1 VAL 174 HG23 -0.06 0.02 -0.31 -0.04 0.95 0.56 2wvjG1 ILE 175 H 0.06 0.15 0.00 -0.55 8.25 7.90 2wvjG1 ILE 175 HA 0.11 0.02 0.46 -0.75 4.18 4.02 2wvjG1 ILE 175 HB 0.01 0.03 0.13 -0.04 1.89 2.02 2wvjG1 ILE 175 HG12 -0.04 -0.02 -0.01 -0.04 1.49 1.38 2wvjG1 ILE 175 HG13 -0.09 0.22 -0.03 -0.04 1.21 1.27 2wvjG1 ILE 175 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.87 2wvjG1 ILE 175 HD13 -0.14 -0.02 -0.10 -0.04 0.88 0.57 2wvjG1 GLY 176 H 0.15 0.23 0.27 -0.55 8.43 8.53 2wvjG1 GLY 176 HA2 0.12 -0.01 0.36 -0.51 4.01 3.97 2wvjG1 GLY 176 HA3 0.20 0.13 0.41 -0.51 4.01 4.24 2wvjG1 GLY 177 H 0.17 0.08 0.12 -0.55 8.43 8.25 2wvjG1 GLY 177 HA2 0.20 0.24 0.85 -0.51 4.01 4.78 2wvjG1 GLY 177 HA3 0.23 0.00 0.44 -0.51 4.01 4.17 2wvjG1 ALA 178 H 0.36 0.17 0.20 -0.55 8.40 8.58 2wvjG1 ALA 178 HA 0.38 0.41 0.60 -0.75 4.34 4.98 2wvjG1 ALA 178 HB3 -0.04 0.02 0.16 -0.04 1.41 1.50 2wvjG1 ASP 179 H 0.16 -0.10 -0.29 -0.55 8.40 7.62 2wvjG1 ASP 179 HA 0.06 0.18 0.59 -0.75 4.63 4.71 2wvjG1 ASP 179 HB2 0.03 0.08 0.06 -0.04 2.71 2.84 2wvjG1 ASP 179 HB3 0.06 0.01 0.09 -0.04 2.70 2.82 2wvjG1 LYS 180 H 0.16 0.26 -0.24 -0.55 8.42 8.05 2wvjG1 LYS 180 HA -0.13 0.21 0.91 -0.75 4.32 4.56 2wvjG1 LYS 180 HB2 0.05 -0.03 -0.05 -0.04 1.87 1.80 2wvjG1 LYS 180 HB3 -0.36 -0.01 0.04 -0.04 1.79 1.42 2wvjG1 LYS 180 HG2 -0.07 0.08 -0.12 -0.04 1.46 1.31 2wvjG1 LYS 180 HG3 0.02 -0.15 -0.15 -0.04 1.46 1.14 2wvjG1 LYS 180 HD2 0.03 0.16 -0.02 -0.04 1.69 1.81 2wvjG1 LYS 180 HD3 -0.09 -0.01 -0.07 -0.04 1.68 1.46 2wvjG1 LYS 180 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2wvjG1 LYS 180 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 2wvjG1 TYR 181 H 0.30 0.29 0.11 -0.55 8.29 8.44 2wvjG1 TYR 181 HA 0.07 0.28 1.01 -0.75 4.56 5.17 2wvjG1 TYR 181 HB2 0.29 -0.07 -0.11 -0.04 3.06 3.13 2wvjG1 TYR 181 HB3 0.24 -0.01 -0.12 -0.04 2.98 3.06 2wvjG1 TYR 181 HD2 0.12 0.02 -0.35 -0.04 7.15 6.90 2wvjG1 TYR 181 HE2 0.06 0.02 -0.06 -0.04 6.85 6.83 2wvjG1 HIS 182 H 0.27 0.65 0.27 -0.55 8.41 9.05 2wvjG1 HIS 182 HA 0.10 0.14 0.84 -0.75 4.63 4.95 2wvjG1 HIS 182 HB2 0.08 0.03 0.03 -0.04 3.26 3.37 2wvjG1 HIS 182 HB3 0.04 0.00 -0.04 -0.04 3.20 3.16 2wvjG1 HIS 182 HD2 -0.02 -0.01 -0.09 -0.04 6.97 6.80 2wvjG1 HIS 182 HE1 -0.02 0.05 0.00 -0.04 7.75 7.74 2wvjG1 SER 183 H 0.21 0.15 0.13 -0.55 8.46 8.40 2wvjG1 SER 183 HA 0.27 0.30 0.95 -0.75 4.49 5.25 2wvjG1 SER 183 HB2 0.16 -0.07 -0.10 -0.04 3.95 3.90 2wvjG1 SER 183 HB3 0.41 0.19 0.04 -0.04 3.93 4.53 2wvjG1 VAL 184 H 0.18 0.62 0.25 -0.55 8.24 8.74 2wvjG1 VAL 184 HA 0.07 -0.04 0.86 -0.75 4.13 4.27 2wvjG1 VAL 184 HB 0.14 -0.04 -0.06 -0.04 2.12 2.12 2wvjG1 VAL 184 HG13 0.12 0.01 -0.33 -0.04 0.97 0.74 2wvjG1 VAL 184 HG23 0.31 0.04 -0.24 -0.04 0.95 1.03 2wvjG1 CYS 185 H 0.07 0.04 0.12 -0.55 8.50 8.18 2wvjG1 CYS 185 HA 0.08 0.11 0.84 -0.75 4.58 4.86 2wvjG1 CYS 185 HB2 0.08 0.01 0.22 -0.04 2.97 3.24 2wvjG1 CYS 185 HB3 0.04 0.26 0.12 -0.04 2.97 3.35 2wvjG1 ARG 186 H 0.23 0.21 0.16 -0.55 8.46 8.51 2wvjG1 ARG 186 HA 0.16 0.15 0.36 -0.75 4.34 4.26 2wvjG1 ARG 186 HB2 0.31 0.05 0.12 -0.04 1.90 2.34 2wvjG1 ARG 186 HB3 0.18 -0.04 0.14 -0.04 1.80 2.04 2wvjG1 ARG 186 HG2 0.24 0.02 -0.24 -0.04 1.67 1.64 2wvjG1 ARG 186 HG3 0.22 0.05 0.00 -0.04 1.67 1.90 2wvjG1 ARG 186 HD2 0.11 -0.02 -0.01 -0.04 3.22 3.26 2wvjG1 ARG 186 HD3 0.11 0.05 -0.03 -0.04 3.22 3.30 2wvjG1 LEU 187 H 0.14 0.04 -0.10 -0.55 8.37 7.90 2wvjG1 LEU 187 HA 0.19 0.17 0.35 -0.75 4.35 4.30 2wvjG1 LEU 187 HB2 0.08 -0.09 0.07 -0.04 1.64 1.65 2wvjG1 LEU 187 HB3 0.08 0.09 -0.04 -0.04 1.64 1.73 2wvjG1 LEU 187 HG 0.09 -0.08 0.03 -0.04 1.64 1.64 2wvjG1 LEU 187 HD13 0.05 0.02 -0.00 -0.04 0.93 0.96 2wvjG1 LEU 187 HD23 0.08 0.03 -0.02 -0.04 0.89 0.93 2wvjG1 CYS 188 H 0.10 -0.05 -0.22 -0.55 8.50 7.79 2wvjG1 CYS 188 HA 0.05 0.14 0.43 -0.75 4.58 4.45 2wvjG1 CYS 188 HB2 0.06 -0.13 0.04 -0.04 2.97 2.90 2wvjG1 CYS 188 HB3 0.03 0.11 -0.01 -0.04 2.97 3.05 2wvjG1 TYR 189 H 0.17 0.27 -0.45 -0.55 8.29 7.73 2wvjG1 TYR 189 HA -0.07 0.02 0.34 -0.75 4.56 4.09 2wvjG1 TYR 189 HB2 -0.08 -0.05 -0.06 -0.04 3.06 2.83 2wvjG1 TYR 189 HB3 -0.42 0.14 0.06 -0.04 2.98 2.72 2wvjG1 TYR 189 HD2 -0.96 -0.05 -0.23 -0.04 7.15 5.87 2wvjG1 TYR 189 HE2 -0.29 0.09 -0.05 -0.04 6.85 6.56 2wvjG1 PHE 190 H 0.18 0.23 -0.29 -0.55 8.34 7.90 2wvjG1 PHE 190 HA -0.04 0.17 0.58 -0.75 4.62 4.58 2wvjG1 PHE 190 HB2 0.05 0.02 0.06 -0.04 3.15 3.24 2wvjG1 PHE 190 HB3 0.03 -0.04 0.10 -0.04 3.06 3.11 2wvjG1 PHE 190 HD2 0.06 0.07 0.01 -0.04 7.28 7.38 2wvjG1 PHE 190 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.29 2wvjG1 PHE 190 HZ -0.05 -0.00 -0.03 -0.04 7.32 7.19 2wvjG1 LYS 191 H 0.05 0.18 -0.50 -0.55 8.42 7.60 2wvjG1 LYS 191 HA 0.06 0.07 0.20 -0.75 4.32 3.89 2wvjG1 LYS 191 HB2 0.02 0.12 0.08 -0.04 1.87 2.06 2wvjG1 LYS 191 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 2wvjG1 LYS 191 HG2 0.06 0.00 -0.06 -0.04 1.46 1.42 2wvjG1 LYS 191 HG3 0.06 0.03 -0.09 -0.04 1.46 1.42 2wvjG1 LYS 191 HD2 0.03 -0.07 -0.07 -0.04 1.69 1.54 2wvjG1 LYS 191 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2wvjG1 LYS 191 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 2wvjG1 LYS 191 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96