============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TRP 2 1.040 39.283 44.142 -17.804 -99.200 -91.000 TRP6 2 1.020 39.679 42.909 -19.781 -99.200 -91.000 TRP 4 1.040 47.494 40.723 -13.719 -99.200 -91.000 TRP6 4 1.020 48.830 39.693 -15.379 -99.200 -91.000 TYR 18 0.840 40.018 18.358 -18.662 -99.200 -91.000 PHE 19 1.000 38.776 20.314 -13.057 -99.200 -91.000 PHE 34 1.000 37.225 11.579 -4.348 -99.200 -91.000 TYR 35 0.840 35.284 13.266 -12.658 -99.200 -91.000 PHE 46 1.000 32.913 31.792 -15.562 -99.200 -91.000 TYR 49 0.840 39.516 35.287 -9.985 -99.200 -91.000 TYR 57 0.840 40.921 43.497 -6.488 -99.200 -91.000 TRP 58 1.040 36.016 43.635 0.663 -99.200 -91.000 TRP6 58 1.020 37.315 42.425 2.234 -99.200 -91.000 TYR 61 0.840 38.279 37.250 2.791 -99.200 -91.000 TRP 64 1.040 40.367 33.587 -1.837 -99.200 -91.000 TRP6 64 1.020 41.781 35.208 -0.835 -99.200 -91.000 PHE 66 1.000 29.754 30.725 -0.891 -99.200 -91.000 TYR 109 0.840 50.039 47.505 12.776 -99.200 -91.000 TYR 111 0.840 41.234 46.516 19.215 -99.200 -91.000 PHE 113 1.000 50.434 40.682 15.355 -99.200 -91.000 TRP 115 1.040 39.831 40.631 15.082 -99.200 -91.000 TRP6 115 1.020 38.465 38.926 16.001 -99.200 -91.000 TRP 116 1.040 43.969 39.963 9.162 -99.200 -91.000 TRP6 116 1.020 44.973 41.727 7.957 -99.200 -91.000 TYR 125 0.840 42.947 21.920 13.568 -99.200 -91.000 TYR 128 0.840 49.802 18.666 13.537 -99.200 -91.000 PHE 131 1.000 53.755 17.574 5.460 -99.200 -91.000 PHE 132 1.000 53.339 16.913 10.699 -99.200 -91.000 PHE 134 1.000 42.748 14.857 6.063 -99.200 -91.000 PHE 149 1.000 46.728 13.418 1.853 -99.200 -91.000 TRP 160 1.040 44.930 25.691 0.739 -99.200 -91.000 TRP6 160 1.020 43.144 25.598 2.298 -99.200 -91.000 TYR 163 0.840 45.392 31.609 -1.665 -99.200 -91.000 TRP 167 1.040 45.456 39.564 4.086 -99.200 -91.000 TRP6 167 1.020 43.354 39.724 3.019 -99.200 -91.000 PHE 186 1.000 45.902 37.380 -2.664 -99.200 -91.000 PHE 208 1.000 37.607 5.789 -11.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jv6A1 GLU 9 HA 0.22 0.02 0.24 -0.75 4.29 4.02 1jv6A1 GLU 9 HB2 0.16 -0.04 0.06 -0.04 2.09 2.24 1jv6A1 GLU 9 HB3 0.14 0.02 0.02 -0.04 1.99 2.13 1jv6A1 GLU 9 HG2 0.23 0.01 -0.19 -0.04 2.34 2.35 1jv6A1 GLU 9 HG3 0.29 0.01 -0.00 -0.04 2.34 2.59 1jv6A1 TRP 10 H 0.18 0.26 0.12 -0.55 7.97 7.98 1jv6A1 TRP 10 HA -0.03 0.12 0.44 -0.75 4.62 4.40 1jv6A1 TRP 10 HB2 -0.05 0.06 0.13 -0.04 3.23 3.32 1jv6A1 TRP 10 HB3 -0.10 -0.01 0.09 -0.04 3.23 3.17 1jv6A1 TRP 10 HD1 -0.04 0.07 0.05 -0.04 7.22 7.26 1jv6A1 TRP 10 HE1 -0.03 0.11 0.02 -0.04 10.20 10.26 1jv6A1 TRP 10 HE3 -0.11 -0.03 -0.29 -0.04 7.59 7.12 1jv6A1 TRP 10 HZ2 -0.02 0.05 -0.01 -0.04 7.44 7.41 1jv6A1 TRP 10 HZ3 -0.06 0.00 -0.05 -0.04 7.13 6.98 1jv6A1 TRP 10 HH2 -0.02 0.02 -0.02 -0.04 7.19 7.13 1jv6A1 ILE 11 H -0.16 0.19 -0.19 -0.55 8.25 7.54 1jv6A1 ILE 11 HA -0.22 0.12 0.47 -0.75 4.18 3.78 1jv6A1 ILE 11 HB -0.90 0.02 0.06 -0.04 1.89 1.02 1jv6A1 ILE 11 HG12 0.10 0.03 0.01 -0.04 1.49 1.59 1jv6A1 ILE 11 HG13 0.04 -0.03 0.02 -0.04 1.21 1.20 1jv6A1 ILE 11 HG23 -0.39 0.01 -0.16 -0.04 0.93 0.35 1jv6A1 ILE 11 HD13 -0.16 0.02 -0.00 -0.04 0.88 0.70 1jv6A1 TRP 12 H -0.68 0.20 -0.19 -0.55 7.97 6.74 1jv6A1 TRP 12 HA 0.00 0.05 0.39 -0.75 4.62 4.31 1jv6A1 TRP 12 HB2 0.07 0.13 -0.06 -0.04 3.23 3.32 1jv6A1 TRP 12 HB3 0.07 0.03 -0.02 -0.04 3.23 3.27 1jv6A1 TRP 12 HD1 0.06 0.08 0.07 -0.04 7.22 7.39 1jv6A1 TRP 12 HE1 0.03 0.02 -0.01 -0.04 10.20 10.21 1jv6A1 TRP 12 HE3 0.01 -0.00 -0.06 -0.04 7.59 7.50 1jv6A1 TRP 12 HZ2 0.02 0.02 -0.01 -0.04 7.44 7.43 1jv6A1 TRP 12 HZ3 0.02 0.03 -0.05 -0.04 7.13 7.08 1jv6A1 TRP 12 HH2 0.02 0.03 -0.02 -0.04 7.19 7.17 1jv6A1 LEU 13 H -0.02 0.32 -0.41 -0.55 8.37 7.71 1jv6A1 LEU 13 HA 0.20 0.03 0.41 -0.75 4.35 4.24 1jv6A1 LEU 13 HB2 -0.37 0.15 0.11 -0.04 1.64 1.49 1jv6A1 LEU 13 HB3 -0.18 0.02 -0.04 -0.04 1.64 1.40 1jv6A1 LEU 13 HG 0.09 0.16 0.02 -0.04 1.64 1.87 1jv6A1 LEU 13 HD13 -0.07 -0.01 -0.14 -0.04 0.93 0.67 1jv6A1 LEU 13 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.82 1jv6A1 ALA 14 H -0.57 0.46 -0.10 -0.55 8.40 7.65 1jv6A1 ALA 14 HA -0.39 0.04 0.44 -0.75 4.34 3.67 1jv6A1 ALA 14 HB3 -0.87 0.02 0.12 -0.04 1.41 0.63 1jv6A1 LEU 15 H -0.10 0.73 -0.13 -0.55 8.37 8.32 1jv6A1 LEU 15 HA -0.01 0.01 0.40 -0.75 4.35 3.99 1jv6A1 LEU 15 HB2 0.09 0.11 0.10 -0.04 1.64 1.90 1jv6A1 LEU 15 HB3 0.18 0.05 0.12 -0.04 1.64 1.95 1jv6A1 LEU 15 HG 0.08 -0.03 -0.09 -0.04 1.64 1.56 1jv6A1 LEU 15 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 1jv6A1 LEU 15 HD23 0.26 -0.01 -0.04 -0.04 0.89 1.06 1jv6A1 GLY 16 H 0.06 0.78 -0.08 -0.55 8.43 8.65 1jv6A1 GLY 16 HA2 -0.14 -0.02 0.38 -0.51 4.01 3.71 1jv6A1 GLY 16 HA3 -0.25 0.07 0.32 -0.51 4.01 3.65 1jv6A1 THR 17 H -0.02 0.64 -0.20 -0.55 8.28 8.15 1jv6A1 THR 17 HA -0.04 -0.03 0.37 -0.75 4.39 3.93 1jv6A1 THR 17 HB -0.08 0.13 0.15 -0.04 4.32 4.48 1jv6A1 THR 17 HG23 -0.24 -0.01 -0.06 -0.04 1.22 0.86 1jv6A1 ALA 18 H -0.01 0.60 -0.16 -0.55 8.40 8.29 1jv6A1 ALA 18 HA 0.10 -0.01 0.43 -0.75 4.34 4.11 1jv6A1 ALA 18 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1jv6A1 LEU 19 H -0.01 0.69 -0.03 -0.55 8.37 8.47 1jv6A1 LEU 19 HA -0.02 -0.00 0.44 -0.75 4.35 4.01 1jv6A1 LEU 19 HB2 -0.04 0.15 0.17 -0.04 1.64 1.87 1jv6A1 LEU 19 HB3 -0.04 -0.06 -0.02 -0.04 1.64 1.49 1jv6A1 LEU 19 HG -0.02 -0.03 0.01 -0.04 1.64 1.56 1jv6A1 LEU 19 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.89 1jv6A1 LEU 19 HD23 0.01 0.00 -0.10 -0.04 0.89 0.75 1jv6A1 MET 20 H -0.01 0.70 -0.09 -0.55 8.47 8.53 1jv6A1 MET 20 HA -0.00 0.01 0.46 -0.75 4.52 4.23 1jv6A1 MET 20 HB2 0.15 0.09 0.14 -0.04 2.15 2.49 1jv6A1 MET 20 HB3 0.14 0.06 0.04 -0.04 2.03 2.23 1jv6A1 MET 20 HG2 -0.20 0.18 0.01 -0.04 2.63 2.57 1jv6A1 MET 20 HG3 -0.14 -0.06 -0.22 -0.04 2.56 2.09 1jv6A1 MET 20 HE3 -0.07 0.01 -0.24 -0.04 2.10 1.76 1jv6A1 GLY 21 H 0.23 0.62 -0.05 -0.55 8.43 8.68 1jv6A1 GLY 21 HA2 -0.41 0.01 0.42 -0.51 4.01 3.52 1jv6A1 GLY 21 HA3 -0.21 0.08 0.34 -0.51 4.01 3.72 1jv6A1 LEU 22 H -0.04 0.65 -0.08 -0.55 8.37 8.35 1jv6A1 LEU 22 HA -0.07 -0.00 0.47 -0.75 4.35 4.00 1jv6A1 LEU 22 HB2 -0.05 0.10 0.15 -0.04 1.64 1.80 1jv6A1 LEU 22 HB3 -0.06 -0.05 -0.01 -0.04 1.64 1.48 1jv6A1 LEU 22 HG -0.02 0.07 0.07 -0.04 1.64 1.72 1jv6A1 LEU 22 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1jv6A1 LEU 22 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 1jv6A1 GLY 23 H -0.12 0.54 -0.21 -0.55 8.43 8.10 1jv6A1 GLY 23 HA2 -0.37 -0.01 0.47 -0.51 4.01 3.59 1jv6A1 GLY 23 HA3 -0.33 0.08 0.37 -0.51 4.01 3.63 1jv6A1 THR 24 H -0.15 0.66 -0.11 -0.55 8.28 8.12 1jv6A1 THR 24 HA -0.04 0.06 0.40 -0.75 4.39 4.05 1jv6A1 THR 24 HB -0.15 0.10 0.16 -0.04 4.32 4.40 1jv6A1 THR 24 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.11 1jv6A1 LEU 25 H -0.12 0.62 -0.07 -0.55 8.37 8.26 1jv6A1 LEU 25 HA -0.04 -0.02 0.41 -0.75 4.35 3.95 1jv6A1 LEU 25 HB2 -0.08 0.02 0.13 -0.04 1.64 1.67 1jv6A1 LEU 25 HB3 -0.05 0.08 0.20 -0.04 1.64 1.84 1jv6A1 LEU 25 HG -0.02 -0.05 0.01 -0.04 1.64 1.54 1jv6A1 LEU 25 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1jv6A1 LEU 25 HD23 0.03 0.00 -0.32 -0.04 0.89 0.56 1jv6A1 TYR 26 H 0.01 0.69 -0.14 -0.55 8.29 8.30 1jv6A1 TYR 26 HA 0.00 -0.05 0.39 -0.75 4.56 4.14 1jv6A1 TYR 26 HB2 -0.09 -0.00 0.14 -0.04 3.06 3.07 1jv6A1 TYR 26 HB3 -0.27 0.15 0.21 -0.04 2.98 3.03 1jv6A1 TYR 26 HD2 0.11 0.01 -0.04 -0.04 7.15 7.19 1jv6A1 TYR 26 HE2 0.15 -0.00 -0.05 -0.04 6.85 6.91 1jv6A1 PHE 27 H -0.09 0.68 -0.04 -0.55 8.34 8.33 1jv6A1 PHE 27 HA -0.02 -0.00 0.41 -0.75 4.62 4.25 1jv6A1 PHE 27 HB2 0.08 0.09 0.14 -0.04 3.15 3.42 1jv6A1 PHE 27 HB3 0.13 -0.05 -0.03 -0.04 3.06 3.08 1jv6A1 PHE 27 HD2 0.12 0.03 -0.08 -0.04 7.28 7.30 1jv6A1 PHE 27 HE2 0.18 0.06 0.01 -0.04 7.38 7.58 1jv6A1 PHE 27 HZ 0.09 0.11 0.07 -0.04 7.32 7.55 1jv6A1 LEU 28 H 0.10 0.66 -0.12 -0.55 8.37 8.47 1jv6A1 LEU 28 HA 0.06 0.01 0.38 -0.75 4.35 4.05 1jv6A1 LEU 28 HB2 0.03 0.19 0.16 -0.04 1.64 1.98 1jv6A1 LEU 28 HB3 0.00 0.02 0.13 -0.04 1.64 1.75 1jv6A1 LEU 28 HG 0.02 -0.02 0.00 -0.04 1.64 1.61 1jv6A1 LEU 28 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.82 1jv6A1 LEU 28 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 1jv6A1 VAL 29 H -0.02 0.67 -0.00 -0.55 8.24 8.33 1jv6A1 VAL 29 HA -0.05 -0.01 0.42 -0.75 4.13 3.74 1jv6A1 VAL 29 HB -0.05 0.07 0.12 -0.04 2.12 2.22 1jv6A1 VAL 29 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.83 1jv6A1 VAL 29 HG23 -0.01 0.05 0.06 -0.04 0.95 1.00 1jv6A1 LYS 30 H -0.17 0.66 -0.11 -0.55 8.42 8.25 1jv6A1 LYS 30 HA -0.13 -0.04 0.38 -0.75 4.32 3.78 1jv6A1 LYS 30 HB2 -0.50 0.05 0.12 -0.04 1.87 1.51 1jv6A1 LYS 30 HB3 0.01 0.07 0.10 -0.04 1.79 1.93 1jv6A1 LYS 30 HG2 0.11 0.00 -0.12 -0.04 1.46 1.42 1jv6A1 LYS 30 HG3 -0.04 -0.07 0.03 -0.04 1.46 1.34 1jv6A1 LYS 30 HD2 -0.21 -0.04 -0.07 -0.04 1.69 1.33 1jv6A1 LYS 30 HD3 0.14 0.01 -0.09 -0.04 1.68 1.70 1jv6A1 LYS 30 HE2 0.13 -0.08 -0.04 -0.04 2.99 2.96 1jv6A1 LYS 30 HE3 0.18 -0.03 -0.13 -0.04 2.99 2.96 1jv6A1 GLY 31 H -0.20 0.58 -0.28 -0.55 8.43 7.98 1jv6A1 GLY 31 HA2 -1.67 -0.03 0.36 -0.51 4.01 2.16 1jv6A1 GLY 31 HA3 -0.67 0.04 0.29 -0.51 4.01 3.16 1jv6A1 MET 32 H -0.17 0.39 -0.27 -0.55 8.47 7.87 1jv6A1 MET 32 HA -0.10 -0.00 0.40 -0.75 4.52 4.06 1jv6A1 MET 32 HB2 -0.07 0.19 0.18 -0.04 2.15 2.40 1jv6A1 MET 32 HB3 -0.05 -0.10 0.03 -0.04 2.03 1.87 1jv6A1 MET 32 HG2 -0.05 -0.08 0.05 -0.04 2.63 2.51 1jv6A1 MET 32 HG3 -0.07 0.36 0.13 -0.04 2.56 2.94 1jv6A1 MET 32 HE3 -0.02 -0.02 -0.00 -0.04 2.10 2.01 1jv6A1 GLY 33 H -0.12 0.33 -0.26 -0.55 8.43 7.83 1jv6A1 GLY 33 HA2 -0.04 0.03 0.46 -0.51 4.01 3.95 1jv6A1 GLY 33 HA3 -0.04 -0.04 0.33 -0.51 4.01 3.75 1jv6A1 VAL 34 H -0.14 0.59 -0.69 -0.55 8.24 7.45 1jv6A1 VAL 34 HA 0.05 0.04 0.93 -0.75 4.13 4.39 1jv6A1 VAL 34 HB -0.29 0.23 0.09 -0.04 2.12 2.11 1jv6A1 VAL 34 HG13 0.07 -0.05 -0.12 -0.04 0.97 0.83 1jv6A1 VAL 34 HG23 -0.00 0.03 -0.14 -0.04 0.95 0.79 1jv6A1 SER 35 H 0.09 0.00 0.18 -0.55 8.46 8.18 1jv6A1 SER 35 HA 0.01 0.30 0.93 -0.75 4.49 4.97 1jv6A1 SER 35 HB2 0.02 -0.02 0.09 -0.04 3.95 4.01 1jv6A1 SER 35 HB3 0.02 0.08 -0.10 -0.04 3.93 3.89 1jv6A1 ASP 36 H 0.13 0.01 0.13 -0.55 8.40 8.12 1jv6A1 ASP 36 HA 0.09 0.15 0.52 -0.75 4.63 4.64 1jv6A1 ASP 36 HB2 0.35 0.08 0.18 -0.04 2.71 3.28 1jv6A1 ASP 36 HB3 0.02 -0.00 0.20 -0.04 2.70 2.87 1jv6A1 PRO 37 HA 0.01 0.11 0.39 -0.51 4.44 4.43 1jv6A1 PRO 37 HB2 0.01 -0.00 0.07 -0.04 2.28 2.32 1jv6A1 PRO 37 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 1jv6A1 PRO 37 HG2 0.02 0.03 0.13 -0.04 2.03 2.17 1jv6A1 PRO 37 HG3 0.02 0.12 0.16 -0.04 2.03 2.29 1jv6A1 PRO 37 HD2 0.05 0.03 0.26 -0.04 3.68 3.98 1jv6A1 PRO 37 HD3 0.05 0.23 0.36 -0.04 3.65 4.24 1jv6A1 ASP 38 H 0.03 0.04 -0.21 -0.55 8.40 7.71 1jv6A1 ASP 38 HA -0.01 0.10 0.55 -0.75 4.63 4.52 1jv6A1 ASP 38 HB2 0.05 -0.05 0.11 -0.04 2.71 2.78 1jv6A1 ASP 38 HB3 0.05 -0.08 0.16 -0.04 2.70 2.79 1jv6A1 ALA 39 H -0.08 -0.08 -0.10 -0.55 8.40 7.60 1jv6A1 ALA 39 HA -0.03 0.18 0.39 -0.75 4.34 4.14 1jv6A1 ALA 39 HB3 -0.57 -0.00 -0.00 -0.04 1.41 0.79 1jv6A1 LYS 40 H 0.02 0.57 -0.23 -0.55 8.42 8.23 1jv6A1 LYS 40 HA 0.16 0.06 0.31 -0.75 4.32 4.09 1jv6A1 LYS 40 HB2 0.01 0.05 -0.01 -0.04 1.87 1.89 1jv6A1 LYS 40 HB3 0.02 -0.03 -0.06 -0.04 1.79 1.68 1jv6A1 LYS 40 HG2 0.01 0.23 -0.40 -0.04 1.46 1.26 1jv6A1 LYS 40 HG3 0.00 -0.00 -0.19 -0.04 1.46 1.23 1jv6A1 LYS 40 HD2 0.01 -0.12 -0.17 -0.04 1.69 1.37 1jv6A1 LYS 40 HD3 -0.04 0.13 -0.44 -0.04 1.68 1.30 1jv6A1 LYS 40 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 1jv6A1 LYS 40 HE3 -0.01 -0.13 -0.02 -0.04 2.99 2.78 1jv6A1 LYS 41 H -0.03 0.37 -0.29 -0.55 8.42 7.91 1jv6A1 LYS 41 HA -0.06 0.00 0.46 -0.75 4.32 3.96 1jv6A1 LYS 41 HB2 -0.33 0.20 0.15 -0.04 1.87 1.84 1jv6A1 LYS 41 HB3 -0.27 -0.07 0.04 -0.04 1.79 1.45 1jv6A1 LYS 41 HG2 -0.08 -0.08 0.07 -0.04 1.46 1.33 1jv6A1 LYS 41 HG3 -0.08 0.30 0.18 -0.04 1.46 1.82 1jv6A1 LYS 41 HD2 -0.15 0.04 0.07 -0.04 1.69 1.60 1jv6A1 LYS 41 HD3 -0.15 -0.05 0.03 -0.04 1.68 1.47 1jv6A1 LYS 41 HE2 -0.06 -0.04 0.02 -0.04 2.99 2.87 1jv6A1 LYS 41 HE3 -0.05 0.05 0.01 -0.04 2.99 2.95 1jv6A1 PHE 42 H -0.02 0.40 -0.16 -0.55 8.34 8.01 1jv6A1 PHE 42 HA -0.09 -0.02 0.44 -0.75 4.62 4.19 1jv6A1 PHE 42 HB2 -0.26 0.19 0.14 -0.04 3.15 3.18 1jv6A1 PHE 42 HB3 -0.25 -0.06 -0.01 -0.04 3.06 2.70 1jv6A1 PHE 42 HD2 -0.13 0.05 0.06 -0.04 7.28 7.23 1jv6A1 PHE 42 HE2 -0.07 0.07 -0.03 -0.04 7.38 7.31 1jv6A1 PHE 42 HZ -0.07 0.12 -0.34 -0.04 7.32 7.00 1jv6A1 TYR 43 H 0.13 0.48 -0.16 -0.55 8.29 8.19 1jv6A1 TYR 43 HA -0.03 0.01 0.40 -0.75 4.56 4.19 1jv6A1 TYR 43 HB2 -0.02 0.08 0.14 -0.04 3.06 3.23 1jv6A1 TYR 43 HB3 -0.01 -0.02 -0.03 -0.04 2.98 2.88 1jv6A1 TYR 43 HD2 -0.05 0.04 -0.11 -0.04 7.15 6.98 1jv6A1 TYR 43 HE2 -0.09 -0.05 -0.08 -0.04 6.85 6.58 1jv6A1 ALA 44 H 0.08 0.52 -0.25 -0.55 8.40 8.20 1jv6A1 ALA 44 HA 0.07 0.00 0.37 -0.75 4.34 4.03 1jv6A1 ALA 44 HB3 0.02 0.03 0.13 -0.04 1.41 1.54 1jv6A1 ILE 45 H -0.00 0.55 0.04 -0.55 8.25 8.29 1jv6A1 ILE 45 HA 0.04 -0.00 0.44 -0.75 4.18 3.91 1jv6A1 ILE 45 HB 0.02 0.05 0.13 -0.04 1.89 2.04 1jv6A1 ILE 45 HG12 -0.02 -0.07 0.04 -0.04 1.49 1.41 1jv6A1 ILE 45 HG13 -0.06 0.26 0.15 -0.04 1.21 1.52 1jv6A1 ILE 45 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.86 1jv6A1 ILE 45 HD13 -0.09 -0.02 -0.10 -0.04 0.88 0.63 1jv6A1 THR 46 H 0.01 0.66 -0.07 -0.55 8.28 8.33 1jv6A1 THR 46 HA 0.04 -0.03 0.38 -0.75 4.39 4.03 1jv6A1 THR 46 HB -0.21 0.10 0.07 -0.04 4.32 4.24 1jv6A1 THR 46 HG23 -0.46 -0.02 0.04 -0.04 1.22 0.74 1jv6A1 THR 47 H 0.11 0.49 -0.35 -0.55 8.28 7.97 1jv6A1 THR 47 HA 0.40 0.06 0.64 -0.75 4.39 4.73 1jv6A1 THR 47 HB 0.13 0.07 0.10 -0.04 4.32 4.58 1jv6A1 THR 47 HG23 0.13 -0.02 -0.01 -0.04 1.22 1.28 1jv6A1 LEU 48 H 0.11 0.48 -0.06 -0.55 8.37 8.35 1jv6A1 LEU 48 HA 0.09 -0.02 0.43 -0.75 4.35 4.10 1jv6A1 LEU 48 HB2 0.08 0.10 0.18 -0.04 1.64 1.95 1jv6A1 LEU 48 HB3 0.09 0.11 0.23 -0.04 1.64 2.03 1jv6A1 LEU 48 HG 0.11 -0.04 -0.13 -0.04 1.64 1.53 1jv6A1 LEU 48 HD13 0.08 -0.02 0.05 -0.04 0.93 0.99 1jv6A1 LEU 48 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.91 1jv6A1 VAL 49 H 0.13 0.51 -0.15 -0.55 8.24 8.19 1jv6A1 VAL 49 HA 0.13 -0.03 0.38 -0.75 4.13 3.86 1jv6A1 VAL 49 HB 0.15 0.21 0.13 -0.04 2.12 2.57 1jv6A1 VAL 49 HG13 0.14 -0.03 -0.12 -0.04 0.97 0.92 1jv6A1 VAL 49 HG23 0.12 0.05 0.00 -0.04 0.95 1.08 1jv6A1 PRO 50 HA 0.13 -0.05 0.56 -0.51 4.44 4.56 1jv6A1 PRO 50 HB2 0.05 0.04 0.09 -0.04 2.28 2.41 1jv6A1 PRO 50 HB3 0.13 0.12 0.08 -0.04 2.02 2.30 1jv6A1 PRO 50 HG2 0.15 0.09 0.10 -0.04 2.03 2.34 1jv6A1 PRO 50 HG3 0.31 0.07 0.10 -0.04 2.03 2.46 1jv6A1 PRO 50 HD2 0.22 0.04 -0.28 -0.04 3.68 3.62 1jv6A1 PRO 50 HD3 0.26 0.22 0.22 -0.04 3.65 4.31 1jv6A1 ALA 51 H 0.12 0.46 -0.43 -0.55 8.40 8.00 1jv6A1 ALA 51 HA 0.08 -0.01 0.41 -0.75 4.34 4.06 1jv6A1 ALA 51 HB3 0.07 0.07 0.12 -0.04 1.41 1.62 1jv6A1 ILE 52 H 0.11 0.62 -0.08 -0.55 8.25 8.34 1jv6A1 ILE 52 HA 0.04 0.01 0.46 -0.75 4.18 3.93 1jv6A1 ILE 52 HB 0.11 0.18 0.19 -0.04 1.89 2.32 1jv6A1 ILE 52 HG12 0.02 -0.07 0.03 -0.04 1.49 1.43 1jv6A1 ILE 52 HG13 0.09 0.22 0.09 -0.04 1.21 1.57 1jv6A1 ILE 52 HG23 -0.03 -0.04 -0.10 -0.04 0.93 0.73 1jv6A1 ILE 52 HD13 0.19 -0.03 -0.08 -0.04 0.88 0.92 1jv6A1 ALA 53 H 0.13 0.51 -0.10 -0.55 8.40 8.40 1jv6A1 ALA 53 HA 0.17 -0.02 0.42 -0.75 4.34 4.16 1jv6A1 ALA 53 HB3 0.15 0.02 0.07 -0.04 1.41 1.62 1jv6A1 PHE 54 H 0.24 0.78 -0.18 -0.55 8.34 8.63 1jv6A1 PHE 54 HA 0.04 -0.04 0.42 -0.75 4.62 4.29 1jv6A1 PHE 54 HB2 0.00 -0.04 -0.08 -0.04 3.15 2.99 1jv6A1 PHE 54 HB3 0.02 0.20 0.15 -0.04 3.06 3.39 1jv6A1 PHE 54 HD2 0.00 0.12 0.02 -0.04 7.28 7.37 1jv6A1 PHE 54 HE2 0.00 -0.00 -0.05 -0.04 7.38 7.29 1jv6A1 PHE 54 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1jv6A1 THR 55 H 0.22 0.54 -0.19 -0.55 8.28 8.30 1jv6A1 THR 55 HA -0.06 -0.02 0.36 -0.75 4.39 3.92 1jv6A1 THR 55 HB 0.02 0.16 0.16 -0.04 4.32 4.61 1jv6A1 THR 55 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.08 1jv6A1 MET 56 H 0.01 0.47 -0.22 -0.55 8.47 8.19 1jv6A1 MET 56 HA -0.09 0.03 0.47 -0.75 4.52 4.17 1jv6A1 MET 56 HB2 0.03 0.08 0.15 -0.04 2.15 2.37 1jv6A1 MET 56 HB3 -0.11 -0.09 -0.19 -0.04 2.03 1.60 1jv6A1 MET 56 HG2 -0.08 0.15 0.03 -0.04 2.63 2.69 1jv6A1 MET 56 HG3 -0.08 -0.03 0.00 -0.04 2.56 2.41 1jv6A1 MET 56 HE3 -0.07 0.04 0.09 -0.04 2.10 2.12 1jv6A1 TYR 57 H 0.16 0.82 0.02 -0.55 8.29 8.75 1jv6A1 TYR 57 HA -0.10 -0.03 0.44 -0.75 4.56 4.12 1jv6A1 TYR 57 HB2 -0.11 0.15 0.13 -0.04 3.06 3.19 1jv6A1 TYR 57 HB3 -0.13 -0.02 -0.01 -0.04 2.98 2.78 1jv6A1 TYR 57 HD2 -0.00 0.14 0.06 -0.04 7.15 7.30 1jv6A1 TYR 57 HE2 0.12 0.00 -0.02 -0.04 6.85 6.90 1jv6A1 LEU 58 H -0.31 0.89 -0.03 -0.55 8.37 8.37 1jv6A1 LEU 58 HA -0.23 -0.02 0.41 -0.75 4.35 3.76 1jv6A1 LEU 58 HB2 -0.95 0.04 0.10 -0.04 1.64 0.79 1jv6A1 LEU 58 HB3 -0.37 0.12 0.09 -0.04 1.64 1.44 1jv6A1 LEU 58 HG -0.13 -0.04 -0.09 -0.04 1.64 1.34 1jv6A1 LEU 58 HD13 -0.13 -0.01 0.03 -0.04 0.93 0.77 1jv6A1 LEU 58 HD23 -0.07 0.00 -0.03 -0.04 0.89 0.75 1jv6A1 SER 59 H -0.15 0.45 -0.37 -0.55 8.46 7.85 1jv6A1 SER 59 HA -0.08 -0.01 0.42 -0.75 4.49 4.06 1jv6A1 SER 59 HB2 -0.08 0.02 0.13 -0.04 3.95 3.98 1jv6A1 SER 59 HB3 -0.11 0.18 0.25 -0.04 3.93 4.22 1jv6A1 MET 60 H -0.17 0.48 -0.16 -0.55 8.47 8.07 1jv6A1 MET 60 HA -0.18 0.00 0.52 -0.75 4.52 4.11 1jv6A1 MET 60 HB2 -0.25 0.16 0.17 -0.04 2.15 2.19 1jv6A1 MET 60 HB3 -0.28 -0.09 -0.01 -0.04 2.03 1.61 1jv6A1 MET 60 HG2 -0.27 0.09 0.09 -0.04 2.63 2.49 1jv6A1 MET 60 HG3 -0.29 0.20 0.02 -0.04 2.56 2.45 1jv6A1 MET 60 HE3 -0.91 0.00 -0.09 -0.04 2.10 1.06 1jv6A1 LEU 61 H -0.13 0.45 -0.24 -0.55 8.37 7.90 1jv6A1 LEU 61 HA -0.07 -0.03 0.41 -0.75 4.35 3.91 1jv6A1 LEU 61 HB2 -0.11 0.21 0.22 -0.04 1.64 1.93 1jv6A1 LEU 61 HB3 -0.00 -0.04 -0.03 -0.04 1.64 1.53 1jv6A1 LEU 61 HG -0.24 0.05 -0.13 -0.04 1.64 1.29 1jv6A1 LEU 61 HD13 -0.21 -0.03 -0.03 -0.04 0.93 0.62 1jv6A1 LEU 61 HD23 -0.71 -0.02 -0.02 -0.04 0.89 0.10 1jv6A1 LEU 62 H -0.05 0.55 -0.06 -0.55 8.37 8.26 1jv6A1 LEU 62 HA 0.02 -0.02 0.38 -0.75 4.35 3.98 1jv6A1 LEU 62 HB2 -0.04 0.08 0.19 -0.04 1.64 1.83 1jv6A1 LEU 62 HB3 -0.02 -0.04 -0.03 -0.04 1.64 1.51 1jv6A1 LEU 62 HG 0.00 -0.05 0.04 -0.04 1.64 1.59 1jv6A1 LEU 62 HD13 -0.00 0.04 -0.00 -0.04 0.93 0.92 1jv6A1 LEU 62 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 1jv6A1 GLY 63 H -0.05 0.34 -0.55 -0.55 8.43 7.62 1jv6A1 GLY 63 HA2 -0.02 0.05 0.47 -0.51 4.01 4.00 1jv6A1 GLY 63 HA3 -0.06 -0.01 0.25 -0.51 4.01 3.68 1jv6A1 ILE 78 HA -0.13 0.02 0.31 -0.75 4.18 3.62 1jv6A1 ILE 78 HB -0.32 -0.06 0.15 -0.04 1.89 1.61 1jv6A1 ILE 78 HG12 -0.48 0.01 -0.20 -0.04 1.49 0.77 1jv6A1 ILE 78 HG13 -1.23 -0.08 -0.15 -0.04 1.21 -0.29 1jv6A1 ILE 78 HG23 -0.14 0.07 10.01 -0.04 0.93 10.83 1jv6A1 ILE 78 HD13 -0.41 0.02 -0.12 -0.04 0.88 0.34 1jv6A1 TYR 79 H -0.35 0.31 0.14 -0.55 8.29 7.83 1jv6A1 TYR 79 HA -0.26 0.05 0.51 -0.75 4.56 4.11 1jv6A1 TYR 79 HB2 -0.42 0.07 0.10 -0.04 3.06 2.77 1jv6A1 TYR 79 HB3 -0.42 -0.01 0.10 -0.04 2.98 2.61 1jv6A1 TYR 79 HD2 -0.19 0.00 0.03 -0.04 7.15 6.96 1jv6A1 TYR 79 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.74 1jv6A1 TRP 80 H 0.01 0.23 -0.31 -0.55 7.97 7.35 1jv6A1 TRP 80 HA -0.03 0.12 0.61 -0.75 4.62 4.57 1jv6A1 TRP 80 HB2 -0.04 0.05 0.02 -0.04 3.23 3.21 1jv6A1 TRP 80 HB3 -0.02 0.03 0.02 -0.04 3.23 3.21 1jv6A1 TRP 80 HD1 -0.03 0.03 -0.00 -0.04 7.22 7.18 1jv6A1 TRP 80 HE1 -0.02 0.05 -0.02 -0.04 10.20 10.17 1jv6A1 TRP 80 HE3 -0.13 -0.10 0.06 -0.04 7.59 7.38 1jv6A1 TRP 80 HZ2 -0.00 0.10 -0.04 -0.04 7.44 7.45 1jv6A1 TRP 80 HZ3 -1.06 -0.00 -0.03 -0.04 7.13 5.99 1jv6A1 TRP 80 HH2 0.04 0.07 -0.00 -0.04 7.19 7.26 1jv6A1 ALA 81 H -0.02 0.42 -0.29 -0.55 8.40 7.97 1jv6A1 ALA 81 HA -0.01 0.07 0.43 -0.75 4.34 4.08 1jv6A1 ALA 81 HB3 -0.11 0.06 0.10 -0.04 1.41 1.41 1jv6A1 ARG 82 H -0.21 0.21 -0.22 -0.55 8.46 7.69 1jv6A1 ARG 82 HA -0.30 0.06 0.36 -0.75 4.34 3.70 1jv6A1 ARG 82 HB2 -0.36 0.01 0.06 -0.04 1.90 1.57 1jv6A1 ARG 82 HB3 -0.43 0.15 0.08 -0.04 1.80 1.56 1jv6A1 ARG 82 HG2 -0.77 -0.02 -0.15 -0.04 1.67 0.69 1jv6A1 ARG 82 HG3 -0.11 -0.01 -0.00 -0.04 1.67 1.50 1jv6A1 ARG 82 HD2 0.29 -0.00 -0.09 -0.04 3.22 3.38 1jv6A1 ARG 82 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.12 1jv6A1 TYR 83 H -0.21 0.28 -0.37 -0.55 8.29 7.43 1jv6A1 TYR 83 HA -1.12 0.03 0.42 -0.75 4.56 3.14 1jv6A1 TYR 83 HB2 -0.14 0.07 0.16 -0.04 3.06 3.11 1jv6A1 TYR 83 HB3 0.27 0.15 0.10 -0.04 2.98 3.45 1jv6A1 TYR 83 HD2 -0.04 0.00 -0.08 -0.04 7.15 6.99 1jv6A1 TYR 83 HE2 -0.11 0.03 -0.03 -0.04 6.85 6.70 1jv6A1 ALA 84 H 0.05 0.50 -0.26 -0.55 8.40 8.13 1jv6A1 ALA 84 HA 0.15 0.02 0.43 -0.75 4.34 4.18 1jv6A1 ALA 84 HB3 0.07 0.04 0.10 -0.04 1.41 1.58 1jv6A1 SER 85 H -0.11 0.40 -0.34 -0.55 8.46 7.86 1jv6A1 SER 85 HA 0.04 0.05 0.48 -0.75 4.49 4.31 1jv6A1 SER 85 HB2 0.10 -0.06 -0.02 -0.04 3.95 3.94 1jv6A1 SER 85 HB3 -0.01 0.05 0.09 -0.04 3.93 4.02 1jv6A1 TRP 86 H -0.10 0.41 -0.24 -0.55 7.97 7.50 1jv6A1 TRP 86 HA -0.21 -0.02 0.43 -0.75 4.62 4.07 1jv6A1 TRP 86 HB2 -0.52 0.24 0.18 -0.04 3.23 3.09 1jv6A1 TRP 86 HB3 -0.49 -0.06 0.03 -0.04 3.23 2.66 1jv6A1 TRP 86 HD1 -0.11 -0.08 -0.08 -0.04 7.22 6.91 1jv6A1 TRP 86 HE1 0.08 -0.04 -0.04 -0.04 10.20 10.17 1jv6A1 TRP 86 HE3 -0.71 0.03 0.00 -0.04 7.59 6.87 1jv6A1 TRP 86 HZ2 -0.56 -0.04 -0.04 -0.04 7.44 6.76 1jv6A1 TRP 86 HZ3 -0.29 0.01 -0.04 -0.04 7.13 6.76 1jv6A1 TRP 86 HH2 -1.04 -0.03 -0.04 -0.04 7.19 6.04 1jv6A1 LEU 87 H 0.05 0.40 -0.27 -0.55 8.37 8.00 1jv6A1 LEU 87 HA -0.03 -0.01 0.35 -0.75 4.35 3.90 1jv6A1 LEU 87 HB2 0.04 -0.02 0.10 -0.04 1.64 1.71 1jv6A1 LEU 87 HB3 0.25 0.30 0.19 -0.04 1.64 2.34 1jv6A1 LEU 87 HG -0.23 0.02 -0.33 -0.04 1.64 1.06 1jv6A1 LEU 87 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.85 1jv6A1 LEU 87 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.91 1jv6A1 PHE 88 H 0.42 0.30 -0.26 -0.55 8.34 8.25 1jv6A1 PHE 88 HA 0.03 0.09 0.63 -0.75 4.62 4.61 1jv6A1 PHE 88 HB2 0.04 0.05 0.14 -0.04 3.15 3.34 1jv6A1 PHE 88 HB3 0.04 -0.04 -0.02 -0.04 3.06 3.00 1jv6A1 PHE 88 HD2 0.02 0.15 0.05 -0.04 7.28 7.47 1jv6A1 PHE 88 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.32 1jv6A1 PHE 88 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 1jv6A1 THR 89 H 0.19 0.67 0.02 -0.55 8.28 8.60 1jv6A1 THR 89 HA 0.14 0.06 0.62 -0.75 4.39 4.45 1jv6A1 THR 89 HB 0.11 -0.07 0.01 -0.04 4.32 4.33 1jv6A1 THR 89 HG23 0.16 0.02 0.06 -0.04 1.22 1.42 1jv6A1 THR 90 H -0.01 0.65 0.01 -0.55 8.28 8.38 1jv6A1 THR 90 HA 0.06 -0.01 0.42 -0.75 4.39 4.11 1jv6A1 THR 90 HB -0.05 -0.08 0.02 -0.04 4.32 4.17 1jv6A1 THR 90 HG23 -0.81 -0.01 0.06 -0.04 1.22 0.42 1jv6A1 PRO 91 HA 0.11 0.01 0.40 -0.51 4.44 4.45 1jv6A1 PRO 91 HB2 0.03 0.08 0.00 -0.04 2.28 2.35 1jv6A1 PRO 91 HB3 0.03 -0.03 0.07 -0.04 2.02 2.05 1jv6A1 PRO 91 HG2 -0.04 0.17 0.10 -0.04 2.03 2.22 1jv6A1 PRO 91 HG3 0.02 -0.04 0.03 -0.04 2.03 1.99 1jv6A1 PRO 91 HD2 0.05 0.25 -0.62 -0.04 3.68 3.32 1jv6A1 PRO 91 HD3 0.01 0.14 -0.05 -0.04 3.65 3.71 1jv6A1 LEU 92 H 0.09 0.36 -0.23 -0.55 8.37 8.05 1jv6A1 LEU 92 HA 0.07 0.01 0.47 -0.75 4.35 4.15 1jv6A1 LEU 92 HB2 0.11 0.10 0.14 -0.04 1.64 1.95 1jv6A1 LEU 92 HB3 0.09 -0.03 0.04 -0.04 1.64 1.70 1jv6A1 LEU 92 HG 0.09 0.28 0.15 -0.04 1.64 2.13 1jv6A1 LEU 92 HD13 0.12 -0.02 -0.03 -0.04 0.93 0.96 1jv6A1 LEU 92 HD23 0.06 -0.03 -0.00 -0.04 0.89 0.87 1jv6A1 LEU 93 H 0.16 0.65 -0.12 -0.55 8.37 8.52 1jv6A1 LEU 93 HA 0.13 0.03 0.46 -0.75 4.35 4.22 1jv6A1 LEU 93 HB2 0.40 0.14 0.17 -0.04 1.64 2.30 1jv6A1 LEU 93 HB3 0.28 -0.05 -0.01 -0.04 1.64 1.82 1jv6A1 LEU 93 HG 0.16 0.09 0.02 -0.04 1.64 1.88 1jv6A1 LEU 93 HD13 0.23 -0.03 -0.13 -0.04 0.93 0.96 1jv6A1 LEU 93 HD23 0.16 -0.01 -0.00 -0.04 0.89 1.00 1jv6A1 LEU 94 H 0.18 0.56 -0.14 -0.55 8.37 8.42 1jv6A1 LEU 94 HA -0.00 0.00 0.37 -0.75 4.35 3.96 1jv6A1 LEU 94 HB2 0.10 0.15 0.13 -0.04 1.64 1.97 1jv6A1 LEU 94 HB3 0.03 -0.09 -0.02 -0.04 1.64 1.53 1jv6A1 LEU 94 HG 0.29 0.26 0.04 -0.04 1.64 2.19 1jv6A1 LEU 94 HD13 0.10 -0.04 -0.11 -0.04 0.93 0.84 1jv6A1 LEU 94 HD23 -0.45 -0.02 -0.04 -0.04 0.89 0.33 1jv6A1 LEU 95 H 0.08 0.51 -0.27 -0.55 8.37 8.15 1jv6A1 LEU 95 HA 0.06 -0.05 0.37 -0.75 4.35 3.97 1jv6A1 LEU 95 HB2 0.04 0.12 0.14 -0.04 1.64 1.90 1jv6A1 LEU 95 HB3 0.04 0.16 0.16 -0.04 1.64 1.96 1jv6A1 LEU 95 HG -0.03 -0.01 -0.09 -0.04 1.64 1.47 1jv6A1 LEU 95 HD13 0.00 -0.02 0.01 -0.04 0.93 0.87 1jv6A1 LEU 95 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1jv6A1 ASP 96 H 0.08 0.56 -0.21 -0.55 8.40 8.29 1jv6A1 ASP 96 HA 0.08 -0.01 0.38 -0.75 4.63 4.32 1jv6A1 ASP 96 HB2 0.09 0.15 0.23 -0.04 2.71 3.14 1jv6A1 ASP 96 HB3 0.11 -0.00 -0.00 -0.04 2.70 2.77 1jv6A1 LEU 97 H 0.13 0.49 -0.17 -0.55 8.37 8.27 1jv6A1 LEU 97 HA 0.22 0.03 0.41 -0.75 4.35 4.25 1jv6A1 LEU 97 HB2 0.18 0.13 0.15 -0.04 1.64 2.05 1jv6A1 LEU 97 HB3 0.48 -0.05 -0.06 -0.04 1.64 1.97 1jv6A1 LEU 97 HG 0.16 -0.03 -0.05 -0.04 1.64 1.67 1jv6A1 LEU 97 HD13 0.11 -0.01 -0.07 -0.04 0.93 0.91 1jv6A1 LEU 97 HD23 -0.06 0.05 -0.06 -0.04 0.89 0.77 1jv6A1 ALA 98 H 0.18 0.66 -0.10 -0.55 8.40 8.59 1jv6A1 ALA 98 HA -0.22 -0.04 0.37 -0.75 4.34 3.69 1jv6A1 ALA 98 HB3 0.09 0.02 0.06 -0.04 1.41 1.53 1jv6A1 LEU 99 H 0.01 0.69 -0.14 -0.55 8.37 8.38 1jv6A1 LEU 99 HA -0.09 -0.02 0.41 -0.75 4.35 3.90 1jv6A1 LEU 99 HB2 -0.19 0.15 0.09 -0.04 1.64 1.64 1jv6A1 LEU 99 HB3 -0.43 -0.05 0.04 -0.04 1.64 1.16 1jv6A1 LEU 99 HG -0.12 0.35 0.01 -0.04 1.64 1.84 1jv6A1 LEU 99 HD13 -0.42 -0.03 -0.07 -0.04 0.93 0.37 1jv6A1 LEU 99 HD23 -0.12 -0.05 -0.03 -0.04 0.89 0.66 1jv6A1 LEU 100 H 0.18 0.37 -0.33 -0.55 8.37 8.04 1jv6A1 LEU 100 HA 0.26 0.07 0.43 -0.75 4.35 4.35 1jv6A1 LEU 100 HB2 0.17 0.04 0.11 -0.04 1.64 1.92 1jv6A1 LEU 100 HB3 0.11 0.13 0.14 -0.04 1.64 1.98 1jv6A1 LEU 100 HG 0.01 -0.00 -0.12 -0.04 1.64 1.49 1jv6A1 LEU 100 HD13 -0.21 -0.01 -0.03 -0.04 0.93 0.64 1jv6A1 LEU 100 HD23 0.15 -0.03 -0.07 -0.04 0.89 0.89 1jv6A1 VAL 101 H -0.22 0.37 -0.18 -0.55 8.24 7.65 1jv6A1 VAL 101 HA -0.24 0.17 0.69 -0.75 4.13 3.99 1jv6A1 VAL 101 HB -0.54 -0.05 0.04 -0.04 2.12 1.54 1jv6A1 VAL 101 HG13 -0.84 0.01 -0.06 -0.04 0.97 0.03 1jv6A1 VAL 101 HG23 -1.12 0.01 -0.06 -0.04 0.95 -0.25 1jv6A1 ASP 102 H -0.11 0.28 -0.67 -0.55 8.40 7.35 1jv6A1 ASP 102 HA -0.10 0.02 0.30 -0.75 4.63 4.10 1jv6A1 ASP 102 HB2 -0.07 0.05 -0.11 -0.04 2.71 2.54 1jv6A1 ASP 102 HB3 -0.10 0.07 -0.01 -0.04 2.70 2.62 1jv6A1 ALA 103 H -0.26 0.51 -0.09 -0.55 8.40 8.01 1jv6A1 ALA 103 HA -0.21 0.06 0.43 -0.75 4.34 3.86 1jv6A1 ALA 103 HB3 -0.35 -0.04 0.02 -0.04 1.41 1.00 1jv6A1 ASP 104 H -0.06 0.07 0.16 -0.55 8.40 8.02 1jv6A1 ASP 104 HA -0.04 0.20 0.47 -0.75 4.63 4.51 1jv6A1 ASP 104 HB2 -0.01 -0.08 0.15 -0.04 2.71 2.73 1jv6A1 ASP 104 HB3 -0.03 0.15 0.15 -0.04 2.70 2.93 1jv6A1 GLN 105 H -0.01 0.19 0.16 -0.55 8.47 8.26 1jv6A1 GLN 105 HA 0.00 0.13 0.35 -0.75 4.36 4.09 1jv6A1 GLN 105 HB2 -0.01 0.09 0.13 -0.04 2.15 2.32 1jv6A1 GLN 105 HB3 0.00 -0.04 0.15 -0.04 2.02 2.08 1jv6A1 GLN 105 HG2 0.01 -0.02 -0.32 -0.04 2.40 2.03 1jv6A1 GLN 105 HG3 0.01 0.01 -0.01 -0.04 2.39 2.36 1jv6A1 GLN 105 HE21 0.00 0.03 -0.02 -0.04 6.97 6.95 1jv6A1 GLN 105 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 1jv6A1 GLY 106 H 0.02 0.11 -0.12 -0.55 8.43 7.89 1jv6A1 GLY 106 HA2 0.03 0.08 0.37 -0.51 4.01 3.98 1jv6A1 GLY 106 HA3 0.03 0.08 0.27 -0.51 4.01 3.88 1jv6A1 THR 107 H 0.05 0.12 -0.24 -0.55 8.28 7.66 1jv6A1 THR 107 HA 0.11 0.04 0.36 -0.75 4.39 4.15 1jv6A1 THR 107 HB 0.09 0.14 0.04 -0.04 4.32 4.54 1jv6A1 THR 107 HG23 0.24 0.01 -0.09 -0.04 1.22 1.34 1jv6A1 ILE 108 H 0.06 0.46 -0.24 -0.55 8.25 7.98 1jv6A1 ILE 108 HA 0.12 0.02 0.34 -0.75 4.18 3.90 1jv6A1 ILE 108 HB 0.03 0.09 0.06 -0.04 1.89 2.04 1jv6A1 ILE 108 HG12 0.08 -0.07 -0.08 -0.04 1.49 1.38 1jv6A1 ILE 108 HG13 0.03 0.24 -0.18 -0.04 1.21 1.26 1jv6A1 ILE 108 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.81 1jv6A1 ILE 108 HD13 -0.01 0.01 -0.16 -0.04 0.88 0.68 1jv6A1 LEU 109 H 0.05 0.67 -0.07 -0.55 8.37 8.47 1jv6A1 LEU 109 HA 0.04 0.02 0.42 -0.75 4.35 4.07 1jv6A1 LEU 109 HB2 0.04 0.09 0.15 -0.04 1.64 1.89 1jv6A1 LEU 109 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 1jv6A1 LEU 109 HG 0.02 0.22 0.01 -0.04 1.64 1.85 1jv6A1 LEU 109 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.82 1jv6A1 LEU 109 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 1jv6A1 ALA 110 H 0.08 0.59 -0.14 -0.55 8.40 8.39 1jv6A1 ALA 110 HA 0.08 -0.00 0.42 -0.75 4.34 4.08 1jv6A1 ALA 110 HB3 0.17 0.04 0.11 -0.04 1.41 1.68 1jv6A1 LEU 111 H 0.12 0.57 -0.11 -0.55 8.37 8.41 1jv6A1 LEU 111 HA 0.16 0.01 0.43 -0.75 4.35 4.20 1jv6A1 LEU 111 HB2 0.07 0.12 0.18 -0.04 1.64 1.97 1jv6A1 LEU 111 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.54 1jv6A1 LEU 111 HG -0.00 0.09 0.02 -0.04 1.64 1.70 1jv6A1 LEU 111 HD13 -0.18 -0.01 -0.06 -0.04 0.93 0.64 1jv6A1 LEU 111 HD23 -0.25 -0.02 0.04 -0.04 0.89 0.62 1jv6A1 VAL 112 H 0.08 0.68 -0.05 -0.55 8.24 8.40 1jv6A1 VAL 112 HA 0.07 0.00 0.45 -0.75 4.13 3.90 1jv6A1 VAL 112 HB 0.05 0.09 0.16 -0.04 2.12 2.38 1jv6A1 VAL 112 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 1jv6A1 VAL 112 HG23 0.05 0.01 0.05 -0.04 0.95 1.02 1jv6A1 GLY 113 H 0.07 0.67 -0.18 -0.55 8.43 8.44 1jv6A1 GLY 113 HA2 0.03 0.00 0.47 -0.51 4.01 4.01 1jv6A1 GLY 113 HA3 0.04 0.07 0.33 -0.51 4.01 3.94 1jv6A1 ALA 114 H 0.12 0.64 -0.10 -0.55 8.40 8.51 1jv6A1 ALA 114 HA 0.07 -0.02 0.47 -0.75 4.34 4.11 1jv6A1 ALA 114 HB3 0.23 0.04 0.15 -0.04 1.41 1.79 1jv6A1 ASP 115 H 0.11 0.53 -0.23 -0.55 8.40 8.26 1jv6A1 ASP 115 HA 0.11 -0.01 0.42 -0.75 4.63 4.40 1jv6A1 ASP 115 HB2 0.14 0.08 0.09 -0.04 2.71 2.98 1jv6A1 ASP 115 HB3 0.08 0.15 0.13 -0.04 2.70 3.01 1jv6A1 GLY 116 H 0.04 0.55 -0.16 -0.55 8.43 8.31 1jv6A1 GLY 116 HA2 0.00 0.02 0.42 -0.51 4.01 3.94 1jv6A1 GLY 116 HA3 0.01 0.07 0.33 -0.51 4.01 3.92 1jv6A1 ILE 117 H 0.05 0.45 -0.25 -0.55 8.25 7.95 1jv6A1 ILE 117 HA 0.06 -0.02 0.46 -0.75 4.18 3.93 1jv6A1 ILE 117 HB 0.06 0.16 0.20 -0.04 1.89 2.27 1jv6A1 ILE 117 HG12 0.05 -0.06 0.03 -0.04 1.49 1.47 1jv6A1 ILE 117 HG13 0.04 0.24 0.09 -0.04 1.21 1.53 1jv6A1 ILE 117 HG23 0.10 -0.02 -0.12 -0.04 0.93 0.85 1jv6A1 ILE 117 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.81 1jv6A1 MET 118 H 0.06 0.63 -0.09 -0.55 8.47 8.52 1jv6A1 MET 118 HA 0.06 -0.03 0.46 -0.75 4.52 4.26 1jv6A1 MET 118 HB2 0.06 0.02 0.10 -0.04 2.15 2.29 1jv6A1 MET 118 HB3 0.01 0.11 0.23 -0.04 2.03 2.34 1jv6A1 MET 118 HG2 -0.11 -0.04 -0.18 -0.04 2.63 2.26 1jv6A1 MET 118 HG3 -0.02 0.10 0.05 -0.04 2.56 2.64 1jv6A1 MET 118 HE3 -0.29 0.00 -0.00 -0.04 2.10 1.77 1jv6A1 ILE 119 H -0.01 0.66 -0.01 -0.55 8.25 8.34 1jv6A1 ILE 119 HA -0.01 -0.00 0.39 -0.75 4.18 3.81 1jv6A1 ILE 119 HB -0.02 0.08 0.12 -0.04 1.89 2.03 1jv6A1 ILE 119 HG12 -0.11 0.11 0.06 -0.04 1.49 1.52 1jv6A1 ILE 119 HG13 -0.11 0.04 -0.10 -0.04 1.21 1.00 1jv6A1 ILE 119 HG23 -0.11 -0.03 -0.08 -0.04 0.93 0.67 1jv6A1 ILE 119 HD13 -0.28 -0.02 -0.08 -0.04 0.88 0.45 1jv6A1 GLY 120 H 0.04 0.73 -0.15 -0.55 8.43 8.51 1jv6A1 GLY 120 HA2 0.04 -0.03 0.41 -0.51 4.01 3.93 1jv6A1 GLY 120 HA3 0.02 0.09 0.37 -0.51 4.01 3.99 1jv6A1 THR 121 H 0.10 0.85 0.02 -0.55 8.28 8.70 1jv6A1 THR 121 HA -0.06 -0.06 0.46 -0.75 4.39 3.98 1jv6A1 THR 121 HB 0.50 0.06 0.14 -0.04 4.32 4.98 1jv6A1 THR 121 HG23 0.35 -0.02 0.06 -0.04 1.22 1.56 1jv6A1 GLY 122 H 0.16 0.45 -0.37 -0.55 8.43 8.13 1jv6A1 GLY 122 HA2 0.32 -0.01 0.38 -0.51 4.01 4.19 1jv6A1 GLY 122 HA3 0.09 0.06 0.31 -0.51 4.01 3.96 1jv6A1 LEU 123 H 0.19 0.49 -0.20 -0.55 8.37 8.30 1jv6A1 LEU 123 HA 0.04 0.03 0.46 -0.75 4.35 4.13 1jv6A1 LEU 123 HB2 0.09 0.00 0.11 -0.04 1.64 1.79 1jv6A1 LEU 123 HB3 -0.00 0.20 0.22 -0.04 1.64 2.01 1jv6A1 LEU 123 HG -0.19 -0.02 -0.02 -0.04 1.64 1.36 1jv6A1 LEU 123 HD13 -0.19 -0.00 -0.30 -0.04 0.93 0.39 1jv6A1 LEU 123 HD23 -0.64 -0.02 0.01 -0.04 0.89 0.19 1jv6A1 VAL 124 H -0.14 0.53 0.04 -0.55 8.24 8.12 1jv6A1 VAL 124 HA -0.31 0.02 0.39 -0.75 4.13 3.47 1jv6A1 VAL 124 HB -1.04 0.04 0.13 -0.04 2.12 1.21 1jv6A1 VAL 124 HG13 -1.37 -0.02 -0.08 -0.04 0.97 -0.53 1jv6A1 VAL 124 HG23 -0.45 0.06 0.04 -0.04 0.95 0.56 1jv6A1 GLY 125 H 0.05 0.67 -0.24 -0.55 8.43 8.37 1jv6A1 GLY 125 HA2 -0.06 -0.07 0.39 -0.51 4.01 3.76 1jv6A1 GLY 125 HA3 -0.27 0.08 0.31 -0.51 4.01 3.62 1jv6A1 ALA 126 H 0.42 0.32 -0.40 -0.55 8.40 8.18 1jv6A1 ALA 126 HA 0.43 0.08 0.52 -0.75 4.34 4.62 1jv6A1 ALA 126 HB3 0.73 0.00 0.14 -0.04 1.41 2.24 1jv6A1 LEU 127 H -0.00 0.33 -0.25 -0.55 8.37 7.90 1jv6A1 LEU 127 HA 0.01 0.07 0.62 -0.75 4.35 4.30 1jv6A1 LEU 127 HB2 -0.13 0.06 0.10 -0.04 1.64 1.63 1jv6A1 LEU 127 HB3 -0.09 -0.10 0.10 -0.04 1.64 1.51 1jv6A1 LEU 127 HG -0.18 0.28 -0.03 -0.04 1.64 1.66 1jv6A1 LEU 127 HD13 -0.20 -0.04 -0.05 -0.04 0.93 0.60 1jv6A1 LEU 127 HD23 -0.23 -0.01 -0.06 -0.04 0.89 0.55 1jv6A1 THR 128 H -0.01 0.34 -0.31 -0.55 8.28 7.75 1jv6A1 THR 128 HA 0.06 0.06 0.85 -0.75 4.39 4.61 1jv6A1 THR 128 HB 0.12 0.01 0.02 -0.04 4.32 4.44 1jv6A1 THR 128 HG23 0.11 0.02 -0.01 -0.04 1.22 1.30 1jv6A1 LYS 129 H 0.07 0.05 0.18 -0.55 8.42 8.17 1jv6A1 LYS 129 HA 0.03 0.28 0.65 -0.75 4.32 4.53 1jv6A1 LYS 129 HB2 0.04 -0.03 0.03 -0.04 1.87 1.87 1jv6A1 LYS 129 HB3 0.04 0.08 0.05 -0.04 1.79 1.93 1jv6A1 LYS 129 HG2 0.06 -0.11 0.10 -0.04 1.46 1.47 1jv6A1 LYS 129 HG3 0.04 0.01 0.04 -0.04 1.46 1.51 1jv6A1 LYS 129 HD2 0.04 0.05 0.06 -0.04 1.69 1.80 1jv6A1 LYS 129 HD3 0.05 -0.01 0.15 -0.04 1.68 1.83 1jv6A1 LYS 129 HE2 0.06 -0.02 0.07 -0.04 2.99 3.06 1jv6A1 LYS 129 HE3 0.05 0.10 0.11 -0.04 2.99 3.20 1jv6A1 VAL 130 H 0.09 0.02 0.03 -0.55 8.24 7.83 1jv6A1 VAL 130 HA 0.00 0.12 0.68 -0.75 4.13 4.19 1jv6A1 VAL 130 HB -0.09 0.08 0.11 -0.04 2.12 2.18 1jv6A1 VAL 130 HG13 0.20 0.01 0.12 -0.04 0.97 1.26 1jv6A1 VAL 130 HG23 -0.62 -0.09 -0.05 -0.04 0.95 0.15 1jv6A1 TYR 131 H 0.11 0.22 0.23 -0.55 8.29 8.30 1jv6A1 TYR 131 HA -0.03 0.18 0.34 -0.75 4.56 4.29 1jv6A1 TYR 131 HB2 -0.03 0.07 0.19 -0.04 3.06 3.25 1jv6A1 TYR 131 HB3 -0.06 -0.07 0.09 -0.04 2.98 2.90 1jv6A1 TYR 131 HD2 -0.01 0.00 -0.09 -0.04 7.15 7.01 1jv6A1 TYR 131 HE2 0.05 0.03 -0.02 -0.04 6.85 6.87 1jv6A1 SER 132 H -0.04 0.08 -0.14 -0.55 8.46 7.81 1jv6A1 SER 132 HA 0.07 0.11 0.45 -0.75 4.49 4.37 1jv6A1 SER 132 HB2 -0.05 0.04 0.02 -0.04 3.95 3.92 1jv6A1 SER 132 HB3 -0.07 0.03 0.09 -0.04 3.93 3.93 1jv6A1 TYR 133 H -0.20 0.16 -0.15 -0.55 8.29 7.56 1jv6A1 TYR 133 HA -0.08 0.05 0.48 -0.75 4.56 4.26 1jv6A1 TYR 133 HB2 0.10 0.11 0.08 -0.04 3.06 3.32 1jv6A1 TYR 133 HB3 0.19 0.03 0.02 -0.04 2.98 3.18 1jv6A1 TYR 133 HD2 0.02 -0.00 -0.01 -0.04 7.15 7.11 1jv6A1 TYR 133 HE2 0.02 0.02 0.00 -0.04 6.85 6.85 1jv6A1 ARG 134 H 0.03 0.44 -0.14 -0.55 8.46 8.23 1jv6A1 ARG 134 HA -0.14 0.03 0.46 -0.75 4.34 3.93 1jv6A1 ARG 134 HB2 -0.28 0.20 0.05 -0.04 1.90 1.83 1jv6A1 ARG 134 HB3 -0.33 0.01 0.07 -0.04 1.80 1.51 1jv6A1 ARG 134 HG2 -1.04 -0.09 -0.28 -0.04 1.67 0.22 1jv6A1 ARG 134 HG3 -1.87 -0.05 -0.03 -0.04 1.67 -0.32 1jv6A1 ARG 134 HD2 -0.44 -0.08 -0.02 -0.04 3.22 2.63 1jv6A1 ARG 134 HD3 -0.93 0.03 -0.02 -0.04 3.22 2.26 1jv6A1 PHE 135 H 0.00 0.47 -0.21 -0.55 8.34 8.05 1jv6A1 PHE 135 HA -0.01 0.04 0.34 -0.75 4.62 4.23 1jv6A1 PHE 135 HB2 -0.10 0.08 0.13 -0.04 3.15 3.22 1jv6A1 PHE 135 HB3 -0.02 0.10 0.17 -0.04 3.06 3.28 1jv6A1 PHE 135 HD2 0.05 0.03 -0.13 -0.04 7.28 7.19 1jv6A1 PHE 135 HE2 0.08 -0.00 -0.04 -0.04 7.38 7.38 1jv6A1 PHE 135 HZ 0.08 -0.00 -0.02 -0.04 7.32 7.33 1jv6A1 VAL 136 H 0.15 0.45 -0.13 -0.55 8.24 8.16 1jv6A1 VAL 136 HA 0.05 0.01 0.46 -0.75 4.13 3.90 1jv6A1 VAL 136 HB -0.23 0.09 0.16 -0.04 2.12 2.09 1jv6A1 VAL 136 HG13 -0.22 -0.02 -0.07 -0.04 0.97 0.62 1jv6A1 VAL 136 HG23 0.11 0.06 0.08 -0.04 0.95 1.15 1jv6A1 TRP 137 H -0.02 0.67 -0.06 -0.55 7.97 8.01 1jv6A1 TRP 137 HA 0.06 -0.02 0.47 -0.75 4.62 4.37 1jv6A1 TRP 137 HB2 -0.16 0.15 0.22 -0.04 3.23 3.40 1jv6A1 TRP 137 HB3 0.09 0.10 0.08 -0.04 3.23 3.46 1jv6A1 TRP 137 HD1 -0.04 0.01 -0.31 -0.04 7.22 6.85 1jv6A1 TRP 137 HE1 -0.07 -0.05 -0.07 -0.04 10.20 9.97 1jv6A1 TRP 137 HE3 0.06 -0.03 0.10 -0.04 7.59 7.67 1jv6A1 TRP 137 HZ2 -0.06 -0.01 -0.02 -0.04 7.44 7.30 1jv6A1 TRP 137 HZ3 0.02 -0.01 -0.00 -0.04 7.13 7.10 1jv6A1 TRP 137 HH2 -0.01 -0.00 -0.02 -0.04 7.19 7.11 1jv6A1 TRP 138 H 0.20 0.69 -0.12 -0.55 7.97 8.19 1jv6A1 TRP 138 HA 0.09 0.03 0.54 -0.75 4.62 4.52 1jv6A1 TRP 138 HB2 0.00 0.13 0.10 -0.04 3.23 3.42 1jv6A1 TRP 138 HB3 0.04 -0.08 0.06 -0.04 3.23 3.21 1jv6A1 TRP 138 HD1 0.18 -0.02 -0.28 -0.04 7.22 7.06 1jv6A1 TRP 138 HE1 0.29 0.39 0.13 -0.04 10.20 10.98 1jv6A1 TRP 138 HE3 0.18 -0.05 -0.08 -0.04 7.59 7.61 1jv6A1 TRP 138 HZ2 0.50 -0.01 -0.10 -0.04 7.44 7.79 1jv6A1 TRP 138 HZ3 0.13 0.01 -0.10 -0.04 7.13 7.13 1jv6A1 TRP 138 HH2 0.05 0.26 -0.04 -0.04 7.19 7.42 1jv6A1 ALA 139 H 0.02 0.42 -0.25 -0.55 8.40 8.04 1jv6A1 ALA 139 HA -0.05 0.03 0.52 -0.75 4.34 4.09 1jv6A1 ALA 139 HB3 -0.15 0.03 0.12 -0.04 1.41 1.37 1jv6A1 ILE 140 H 0.10 0.57 -0.14 -0.55 8.25 8.22 1jv6A1 ILE 140 HA 0.06 0.00 0.44 -0.75 4.18 3.92 1jv6A1 ILE 140 HB 0.22 0.20 0.22 -0.04 1.89 2.49 1jv6A1 ILE 140 HG12 0.00 -0.07 0.03 -0.04 1.49 1.42 1jv6A1 ILE 140 HG13 -0.02 0.15 0.10 -0.04 1.21 1.39 1jv6A1 ILE 140 HG23 0.15 -0.02 -0.11 -0.04 0.93 0.91 1jv6A1 ILE 140 HD13 -0.17 -0.03 -0.03 -0.04 0.88 0.60 1jv6A1 SER 141 H 0.21 0.48 -0.18 -0.55 8.46 8.43 1jv6A1 SER 141 HA 0.10 0.02 0.41 -0.75 4.49 4.27 1jv6A1 SER 141 HB2 0.23 0.06 0.05 -0.04 3.95 4.25 1jv6A1 SER 141 HB3 0.10 0.09 0.16 -0.04 3.93 4.23 1jv6A1 THR 142 H 0.06 0.59 -0.24 -0.55 8.28 8.15 1jv6A1 THR 142 HA 0.01 -0.00 0.43 -0.75 4.39 4.08 1jv6A1 THR 142 HB 0.03 0.10 0.16 -0.04 4.32 4.56 1jv6A1 THR 142 HG23 0.03 -0.03 -0.03 -0.04 1.22 1.15 1jv6A1 ALA 143 H 0.05 0.61 -0.20 -0.55 8.40 8.32 1jv6A1 ALA 143 HA 0.05 -0.01 0.44 -0.75 4.34 4.07 1jv6A1 ALA 143 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 1jv6A1 ALA 144 H 0.07 0.59 -0.23 -0.55 8.40 8.29 1jv6A1 ALA 144 HA 0.11 -0.02 0.49 -0.75 4.34 4.17 1jv6A1 ALA 144 HB3 0.09 0.07 0.13 -0.04 1.41 1.67 1jv6A1 MET 145 H 0.08 0.57 -0.08 -0.55 8.47 8.49 1jv6A1 MET 145 HA 0.16 -0.01 0.42 -0.75 4.52 4.34 1jv6A1 MET 145 HB2 0.05 0.03 0.12 -0.04 2.15 2.31 1jv6A1 MET 145 HB3 0.06 0.13 0.16 -0.04 2.03 2.34 1jv6A1 MET 145 HG2 0.15 -0.08 -0.18 -0.04 2.63 2.48 1jv6A1 MET 145 HG3 0.28 -0.04 0.00 -0.04 2.56 2.77 1jv6A1 MET 145 HE3 0.05 0.00 -0.03 -0.04 2.10 2.08 1jv6A1 LEU 146 H 0.09 0.68 -0.13 -0.55 8.37 8.47 1jv6A1 LEU 146 HA 0.07 -0.01 0.42 -0.75 4.35 4.08 1jv6A1 LEU 146 HB2 0.08 0.11 0.17 -0.04 1.64 1.96 1jv6A1 LEU 146 HB3 0.08 -0.06 0.01 -0.04 1.64 1.63 1jv6A1 LEU 146 HG 0.05 0.18 0.06 -0.04 1.64 1.90 1jv6A1 LEU 146 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.88 1jv6A1 LEU 146 HD23 0.05 -0.02 0.00 -0.04 0.89 0.87 1jv6A1 TYR 147 H 0.21 0.53 -0.24 -0.55 8.29 8.23 1jv6A1 TYR 147 HA 0.06 -0.01 0.47 -0.75 4.56 4.33 1jv6A1 TYR 147 HB2 0.01 0.00 0.12 -0.04 3.06 3.15 1jv6A1 TYR 147 HB3 0.03 0.18 0.21 -0.04 2.98 3.37 1jv6A1 TYR 147 HD2 0.01 0.04 -0.00 -0.04 7.15 7.15 1jv6A1 TYR 147 HE2 0.04 0.02 -0.12 -0.04 6.85 6.74 1jv6A1 ILE 148 H 0.11 0.54 -0.14 -0.55 8.25 8.20 1jv6A1 ILE 148 HA -0.31 -0.03 0.45 -0.75 4.18 3.54 1jv6A1 ILE 148 HB 0.03 0.18 0.22 -0.04 1.89 2.28 1jv6A1 ILE 148 HG12 0.06 -0.05 0.07 -0.04 1.49 1.52 1jv6A1 ILE 148 HG13 0.19 0.14 0.09 -0.04 1.21 1.58 1jv6A1 ILE 148 HG23 -0.28 -0.03 -0.10 -0.04 0.93 0.48 1jv6A1 ILE 148 HD13 0.22 -0.03 -0.16 -0.04 0.88 0.86 1jv6A1 LEU 149 H -0.03 0.71 -0.02 -0.55 8.37 8.48 1jv6A1 LEU 149 HA -0.20 -0.01 0.37 -0.75 4.35 3.75 1jv6A1 LEU 149 HB2 0.00 0.09 0.11 -0.04 1.64 1.80 1jv6A1 LEU 149 HB3 -0.08 -0.04 0.05 -0.04 1.64 1.52 1jv6A1 LEU 149 HG 0.03 0.23 0.02 -0.04 1.64 1.87 1jv6A1 LEU 149 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1jv6A1 LEU 149 HD23 -0.19 -0.04 -0.05 -0.04 0.89 0.57 1jv6A1 TYR 150 H 0.10 0.50 -0.37 -0.55 8.29 7.97 1jv6A1 TYR 150 HA 0.21 0.01 0.46 -0.75 4.56 4.49 1jv6A1 TYR 150 HB2 0.09 0.08 0.14 -0.04 3.06 3.33 1jv6A1 TYR 150 HB3 -0.03 0.16 0.22 -0.04 2.98 3.29 1jv6A1 TYR 150 HD2 0.10 0.03 -0.08 -0.04 7.15 7.17 1jv6A1 TYR 150 HE2 -0.20 -0.00 -0.02 -0.04 6.85 6.58 1jv6A1 VAL 151 H -0.15 0.64 -0.01 -0.55 8.24 8.17 1jv6A1 VAL 151 HA -0.09 -0.09 0.49 -0.75 4.13 3.69 1jv6A1 VAL 151 HB -0.44 0.15 0.20 -0.04 2.12 1.99 1jv6A1 VAL 151 HG13 -0.32 -0.02 -0.12 -0.04 0.97 0.47 1jv6A1 VAL 151 HG23 -0.44 0.04 0.07 -0.04 0.95 0.58 1jv6A1 LEU 152 H -0.36 0.63 -0.09 -0.55 8.37 8.01 1jv6A1 LEU 152 HA -0.68 -0.02 0.36 -0.75 4.35 3.26 1jv6A1 LEU 152 HB2 -0.25 0.08 0.10 -0.04 1.64 1.53 1jv6A1 LEU 152 HB3 -0.17 -0.02 -0.03 -0.04 1.64 1.38 1jv6A1 LEU 152 HG -0.48 0.21 0.03 -0.04 1.64 1.36 1jv6A1 LEU 152 HD13 -0.52 -0.01 -0.09 -0.04 0.93 0.27 1jv6A1 LEU 152 HD23 -0.70 -0.03 -0.04 -0.04 0.89 0.08 1jv6A1 PHE 153 H -0.08 0.57 -0.16 -0.55 8.34 8.11 1jv6A1 PHE 153 HA -0.23 0.05 0.42 -0.75 4.62 4.10 1jv6A1 PHE 153 HB2 -0.33 0.13 0.16 -0.04 3.15 3.06 1jv6A1 PHE 153 HB3 -0.74 -0.02 0.11 -0.04 3.06 2.36 1jv6A1 PHE 153 HD2 -1.05 -0.00 -0.11 -0.04 7.28 6.08 1jv6A1 PHE 153 HE2 -0.25 -0.02 -0.03 -0.04 7.38 7.04 1jv6A1 PHE 153 HZ -0.15 -0.02 -0.01 -0.04 7.32 7.10 1jv6A1 PHE 154 H -0.21 0.70 0.02 -0.55 8.34 8.30 1jv6A1 PHE 154 HA -0.16 0.16 0.89 -0.75 4.62 4.75 1jv6A1 PHE 154 HB2 -0.81 0.07 0.19 -0.04 3.15 2.56 1jv6A1 PHE 154 HB3 -0.26 -0.04 0.03 -0.04 3.06 2.75 1jv6A1 PHE 154 HD2 -0.50 0.03 0.06 -0.04 7.28 6.83 1jv6A1 PHE 154 HE2 0.11 -0.01 -0.02 -0.04 7.38 7.42 1jv6A1 PHE 154 HZ 0.10 -0.01 -0.03 -0.04 7.32 7.34 1jv6A1 GLY 155 H -0.07 0.20 0.20 -0.55 8.43 8.21 1jv6A1 GLY 155 HA2 0.06 -0.01 0.38 -0.51 4.01 3.93 1jv6A1 GLY 155 HA3 0.08 0.00 0.41 -0.51 4.01 3.99 1jv6A1 PHE 156 H 0.15 0.73 0.06 -0.55 8.34 8.73 1jv6A1 PHE 156 HA -0.25 -0.00 0.44 -0.75 4.62 4.05 1jv6A1 PHE 156 HB2 0.03 0.33 0.23 -0.04 3.15 3.69 1jv6A1 PHE 156 HB3 -0.88 -0.02 -0.03 -0.04 3.06 2.09 1jv6A1 PHE 156 HD2 -0.05 -0.03 -0.15 -0.04 7.28 7.01 1jv6A1 PHE 156 HE2 -0.04 -0.05 -0.21 -0.04 7.38 7.03 1jv6A1 PHE 156 HZ -0.05 -0.04 -0.11 -0.04 7.32 7.09 1jv6A1 THR 157 H 0.04 0.26 -0.52 -0.55 8.28 7.51 1jv6A1 THR 157 HA 0.10 0.01 0.38 -0.75 4.39 4.13 1jv6A1 THR 157 HB -0.13 0.12 0.12 -0.04 4.32 4.40 1jv6A1 THR 157 HG23 -0.12 -0.04 -0.06 -0.04 1.22 0.96 1jv6A1 SER 158 H -0.02 0.45 -0.15 -0.55 8.46 8.19 1jv6A1 SER 158 HA -0.03 0.03 0.45 -0.75 4.49 4.18 1jv6A1 SER 158 HB2 -0.01 0.04 0.02 -0.04 3.95 3.96 1jv6A1 SER 158 HB3 -0.01 -0.05 0.06 -0.04 3.93 3.89 1jv6A1 LYS 159 H -0.09 0.34 -0.19 -0.55 8.42 7.93 1jv6A1 LYS 159 HA -0.10 0.00 0.42 -0.75 4.32 3.89 1jv6A1 LYS 159 HB2 -0.14 -0.05 0.12 -0.04 1.87 1.77 1jv6A1 LYS 159 HB3 -0.29 0.12 0.17 -0.04 1.79 1.74 1jv6A1 LYS 159 HG2 -0.31 -0.01 -0.04 -0.04 1.46 1.06 1jv6A1 LYS 159 HG3 -0.23 0.06 -0.11 -0.04 1.46 1.14 1jv6A1 LYS 159 HD2 -0.11 -0.05 0.07 -0.04 1.69 1.56 1jv6A1 LYS 159 HD3 -0.11 -0.12 0.03 -0.04 1.68 1.44 1jv6A1 LYS 159 HE2 -0.09 -0.13 0.03 -0.04 2.99 2.75 1jv6A1 LYS 159 HE3 -0.14 0.01 -0.03 -0.04 2.99 2.79 1jv6A1 ALA 160 H -0.23 0.56 -0.16 -0.55 8.40 8.02 1jv6A1 ALA 160 HA -0.18 0.05 0.42 -0.75 4.34 3.88 1jv6A1 ALA 160 HB3 -0.23 0.01 0.04 -0.04 1.41 1.19 1jv6A1 GLU 161 H -0.07 0.45 -0.21 -0.55 8.60 8.23 1jv6A1 GLU 161 HA -0.03 0.01 0.44 -0.75 4.29 3.96 1jv6A1 GLU 161 HB2 -0.03 0.08 0.13 -0.04 2.09 2.22 1jv6A1 GLU 161 HB3 -0.02 -0.08 0.13 -0.04 1.99 1.97 1jv6A1 GLU 161 HG2 -0.02 -0.09 0.03 -0.04 2.34 2.22 1jv6A1 GLU 161 HG3 -0.03 0.51 0.16 -0.04 2.34 2.94 1jv6A1 SER 162 H -0.06 0.32 -0.56 -0.55 8.46 7.61 1jv6A1 SER 162 HA -0.03 0.08 0.74 -0.75 4.49 4.52 1jv6A1 SER 162 HB2 -0.03 -0.11 0.14 -0.04 3.95 3.91 1jv6A1 SER 162 HB3 -0.04 -0.00 0.06 -0.04 3.93 3.90 1jv6A1 MET 163 H -0.05 0.38 -0.32 -0.55 8.47 7.93 1jv6A1 MET 163 HA -0.04 0.09 0.82 -0.75 4.52 4.64 1jv6A1 MET 163 HB2 -0.06 0.14 0.14 -0.04 2.15 2.32 1jv6A1 MET 163 HB3 -0.05 -0.16 0.18 -0.04 2.03 1.97 1jv6A1 MET 163 HG2 -0.07 -0.07 -0.03 -0.04 2.63 2.43 1jv6A1 MET 163 HG3 -0.09 0.24 -0.00 -0.04 2.56 2.66 1jv6A1 MET 163 HE3 -0.06 -0.02 -0.06 -0.04 2.10 1.92 1jv6A1 ARG 164 H -0.02 0.09 0.16 -0.55 8.46 8.14 1jv6A1 ARG 164 HA -0.02 0.13 0.38 -0.75 4.34 4.09 1jv6A1 ARG 164 HB2 -0.01 0.04 0.16 -0.04 1.90 2.05 1jv6A1 ARG 164 HB3 -0.01 0.06 0.21 -0.04 1.80 2.02 1jv6A1 ARG 164 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.57 1jv6A1 ARG 164 HG3 -0.01 -0.30 -0.19 -0.04 1.67 1.13 1jv6A1 ARG 164 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 1jv6A1 ARG 164 HD3 0.00 0.03 0.04 -0.04 3.22 3.25 1jv6A1 PRO 165 HA -0.01 0.13 0.45 -0.51 4.44 4.50 1jv6A1 PRO 165 HB2 -0.01 -0.04 0.10 -0.04 2.28 2.29 1jv6A1 PRO 165 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1jv6A1 PRO 165 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 1jv6A1 PRO 165 HG3 -0.01 0.12 0.13 -0.04 2.03 2.23 1jv6A1 PRO 165 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 1jv6A1 PRO 165 HD3 -0.01 0.19 0.24 -0.04 3.65 4.03 1jv6A1 GLU 166 H -0.01 0.12 -0.18 -0.55 8.60 7.99 1jv6A1 GLU 166 HA -0.01 0.05 0.42 -0.75 4.29 4.00 1jv6A1 GLU 166 HB2 -0.00 0.06 -0.01 -0.04 2.09 2.10 1jv6A1 GLU 166 HB3 -0.01 -0.07 -0.04 -0.04 1.99 1.84 1jv6A1 GLU 166 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 1jv6A1 GLU 166 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.31 1jv6A1 VAL 167 H -0.01 0.22 -0.22 -0.55 8.24 7.68 1jv6A1 VAL 167 HA -0.02 0.02 0.50 -0.75 4.13 3.87 1jv6A1 VAL 167 HB -0.03 0.10 0.11 -0.04 2.12 2.26 1jv6A1 VAL 167 HG13 -0.05 0.01 -0.07 -0.04 0.97 0.82 1jv6A1 VAL 167 HG23 -0.03 -0.00 0.10 -0.04 0.95 0.98 1jv6A1 ALA 168 H -0.01 0.45 -0.16 -0.55 8.40 8.14 1jv6A1 ALA 168 HA 0.05 0.00 0.28 -0.75 4.34 3.91 1jv6A1 ALA 168 HB3 -0.01 0.08 -0.01 -0.04 1.41 1.43 1jv6A1 SER 169 H 0.00 0.62 -0.07 -0.55 8.46 8.46 1jv6A1 SER 169 HA -0.01 0.02 0.42 -0.75 4.49 4.17 1jv6A1 SER 169 HB2 -0.02 -0.05 0.03 -0.04 3.95 3.87 1jv6A1 SER 169 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 1jv6A1 THR 170 H -0.00 0.56 -0.07 -0.55 8.28 8.22 1jv6A1 THR 170 HA -0.04 0.00 0.43 -0.75 4.39 4.03 1jv6A1 THR 170 HB -0.02 0.12 0.16 -0.04 4.32 4.53 1jv6A1 THR 170 HG23 -0.07 -0.00 -0.09 -0.04 1.22 1.02 1jv6A1 PHE 171 H 0.11 0.68 -0.16 -0.55 8.34 8.42 1jv6A1 PHE 171 HA -0.05 -0.03 0.39 -0.75 4.62 4.18 1jv6A1 PHE 171 HB2 -0.06 0.05 0.06 -0.04 3.15 3.17 1jv6A1 PHE 171 HB3 -0.06 0.14 0.12 -0.04 3.06 3.21 1jv6A1 PHE 171 HD2 -0.04 0.03 -0.08 -0.04 7.28 7.15 1jv6A1 PHE 171 HE2 0.05 -0.01 -0.13 -0.04 7.38 7.24 1jv6A1 PHE 171 HZ 0.05 0.12 -0.02 -0.04 7.32 7.43 1jv6A1 LYS 172 H -0.01 0.60 -0.16 -0.55 8.42 8.30 1jv6A1 LYS 172 HA -0.33 -0.00 0.39 -0.75 4.32 3.63 1jv6A1 LYS 172 HB2 -0.06 0.16 0.18 -0.04 1.87 2.11 1jv6A1 LYS 172 HB3 -0.10 -0.08 0.01 -0.04 1.79 1.58 1jv6A1 LYS 172 HG2 -0.09 -0.06 0.06 -0.04 1.46 1.34 1jv6A1 LYS 172 HG3 0.03 0.22 0.10 -0.04 1.46 1.77 1jv6A1 LYS 172 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 1jv6A1 LYS 172 HD3 -0.06 -0.06 0.00 -0.04 1.68 1.52 1jv6A1 LYS 172 HE2 -0.06 -0.02 0.00 -0.04 2.99 2.88 1jv6A1 LYS 172 HE3 -0.01 0.05 -0.04 -0.04 2.99 2.94 1jv6A1 VAL 173 H -0.12 0.44 -0.27 -0.55 8.24 7.74 1jv6A1 VAL 173 HA -0.10 0.01 0.48 -0.75 4.13 3.77 1jv6A1 VAL 173 HB -0.07 0.14 0.15 -0.04 2.12 2.30 1jv6A1 VAL 173 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.77 1jv6A1 VAL 173 HG23 -0.05 0.05 0.04 -0.04 0.95 0.95 1jv6A1 LEU 174 H -0.17 0.64 0.02 -0.55 8.37 8.31 1jv6A1 LEU 174 HA -0.10 -0.02 0.41 -0.75 4.35 3.88 1jv6A1 LEU 174 HB2 -0.20 0.10 0.15 -0.04 1.64 1.66 1jv6A1 LEU 174 HB3 -0.10 -0.07 0.01 -0.04 1.64 1.44 1jv6A1 LEU 174 HG -0.08 0.14 0.03 -0.04 1.64 1.69 1jv6A1 LEU 174 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1jv6A1 LEU 174 HD23 -0.05 -0.03 0.01 -0.04 0.89 0.78 1jv6A1 ARG 175 H -0.57 0.88 -0.16 -0.55 8.46 8.06 1jv6A1 ARG 175 HA -0.37 -0.05 0.35 -0.75 4.34 3.52 1jv6A1 ARG 175 HB2 -1.36 0.01 0.01 -0.04 1.90 0.51 1jv6A1 ARG 175 HB3 -0.64 0.14 0.16 -0.04 1.80 1.41 1jv6A1 ARG 175 HG2 -0.10 -0.13 -0.24 -0.04 1.67 1.15 1jv6A1 ARG 175 HG3 -0.29 0.07 -0.17 -0.04 1.67 1.24 1jv6A1 ARG 175 HD2 -0.22 0.12 0.02 -0.04 3.22 3.09 1jv6A1 ARG 175 HD3 -0.03 -0.08 -0.10 -0.04 3.22 2.97 1jv6A1 ASN 176 H -0.19 0.63 -0.08 -0.55 8.53 8.34 1jv6A1 ASN 176 HA -0.00 -0.02 0.38 -0.75 4.76 4.35 1jv6A1 ASN 176 HB2 -0.07 0.10 0.19 -0.04 2.88 3.06 1jv6A1 ASN 176 HB3 -0.03 -0.08 0.02 -0.04 2.79 2.66 1jv6A1 ASN 176 HD21 -0.04 -0.05 -0.01 -0.04 7.03 6.89 1jv6A1 ASN 176 HD22 -0.04 -0.05 0.00 -0.04 7.74 7.60 1jv6A1 VAL 177 H -0.08 0.64 -0.14 -0.55 8.24 8.11 1jv6A1 VAL 177 HA -0.02 -0.01 0.44 -0.75 4.13 3.78 1jv6A1 VAL 177 HB -0.04 0.10 0.16 -0.04 2.12 2.30 1jv6A1 VAL 177 HG13 0.03 -0.03 -0.13 -0.04 0.97 0.79 1jv6A1 VAL 177 HG23 -0.03 0.04 0.03 -0.04 0.95 0.95 1jv6A1 THR 178 H -0.10 0.78 -0.04 -0.55 8.28 8.38 1jv6A1 THR 178 HA 0.04 -0.06 0.39 -0.75 4.39 4.01 1jv6A1 THR 178 HB -0.25 0.16 0.21 -0.04 4.32 4.40 1jv6A1 THR 178 HG23 -0.83 -0.03 -0.17 -0.04 1.22 0.15 1jv6A1 VAL 179 H -0.12 0.76 -0.06 -0.55 8.24 8.26 1jv6A1 VAL 179 HA -0.10 -0.04 0.40 -0.75 4.13 3.63 1jv6A1 VAL 179 HB -0.08 0.11 0.11 -0.04 2.12 2.21 1jv6A1 VAL 179 HG13 -0.18 -0.03 -0.07 -0.04 0.97 0.66 1jv6A1 VAL 179 HG23 -0.08 0.04 0.05 -0.04 0.95 0.91 1jv6A1 VAL 180 H -0.02 0.50 -0.22 -0.55 8.24 7.95 1jv6A1 VAL 180 HA -0.01 0.01 0.45 -0.75 4.13 3.84 1jv6A1 VAL 180 HB -0.00 0.10 0.19 -0.04 2.12 2.38 1jv6A1 VAL 180 HG13 -0.02 -0.03 -0.11 -0.04 0.97 0.77 1jv6A1 VAL 180 HG23 -0.03 0.04 0.06 -0.04 0.95 0.97 1jv6A1 LEU 181 H 0.09 0.73 0.05 -0.55 8.37 8.69 1jv6A1 LEU 181 HA 0.05 -0.02 0.41 -0.75 4.35 4.04 1jv6A1 LEU 181 HB2 0.29 0.08 0.13 -0.04 1.64 2.10 1jv6A1 LEU 181 HB3 0.22 -0.06 -0.02 -0.04 1.64 1.74 1jv6A1 LEU 181 HG 0.07 0.13 0.05 -0.04 1.64 1.84 1jv6A1 LEU 181 HD13 0.11 -0.01 -0.20 -0.04 0.93 0.79 1jv6A1 LEU 181 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 1jv6A1 TRP 182 H 0.48 0.79 -0.01 -0.55 7.97 8.69 1jv6A1 TRP 182 HA 0.11 -0.03 0.42 -0.75 4.62 4.36 1jv6A1 TRP 182 HB2 -0.04 0.17 0.13 -0.04 3.23 3.44 1jv6A1 TRP 182 HB3 -0.07 -0.06 -0.02 -0.04 3.23 3.03 1jv6A1 TRP 182 HD1 -0.01 -0.01 0.08 -0.04 7.22 7.24 1jv6A1 TRP 182 HE1 -0.06 -0.00 -0.01 -0.04 10.20 10.09 1jv6A1 TRP 182 HE3 -0.12 -0.00 -0.01 -0.04 7.59 7.41 1jv6A1 TRP 182 HZ2 -0.07 0.01 0.02 -0.04 7.44 7.37 1jv6A1 TRP 182 HZ3 -0.10 -0.02 -0.02 -0.04 7.13 6.96 1jv6A1 TRP 182 HH2 -0.08 0.03 -0.01 -0.04 7.19 7.09 1jv6A1 SER 183 H 0.17 0.51 -0.23 -0.55 8.46 8.36 1jv6A1 SER 183 HA 0.08 -0.02 0.38 -0.75 4.49 4.18 1jv6A1 SER 183 HB2 0.03 0.16 0.13 -0.04 3.95 4.22 1jv6A1 SER 183 HB3 0.02 -0.11 0.06 -0.04 3.93 3.86 1jv6A1 ALA 184 H 0.05 0.42 -0.42 -0.55 8.40 7.90 1jv6A1 ALA 184 HA -0.04 -0.01 0.49 -0.75 4.34 4.02 1jv6A1 ALA 184 HB3 -0.13 0.04 0.10 -0.04 1.41 1.38 1jv6A1 TYR 185 H 0.13 0.46 -0.16 -0.55 8.29 8.16 1jv6A1 TYR 185 HA 0.09 -0.05 0.36 -0.75 4.56 4.20 1jv6A1 TYR 185 HB2 -0.33 0.24 0.18 -0.04 3.06 3.10 1jv6A1 TYR 185 HB3 -0.43 -0.08 -0.02 -0.04 2.98 2.42 1jv6A1 TYR 185 HD2 -0.68 0.09 0.09 -0.04 7.15 6.61 1jv6A1 TYR 185 HE2 -0.34 -0.02 -0.12 -0.04 6.85 6.33 1jv6A1 PRO 186 HA -0.01 0.01 0.45 -0.51 4.44 4.38 1jv6A1 PRO 186 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.25 1jv6A1 PRO 186 HB3 -0.11 0.01 0.08 -0.04 2.02 1.96 1jv6A1 PRO 186 HG2 0.02 0.22 0.09 -0.04 2.03 2.32 1jv6A1 PRO 186 HG3 -0.00 0.00 0.06 -0.04 2.03 2.05 1jv6A1 PRO 186 HD2 0.06 0.28 -0.03 -0.04 3.68 3.94 1jv6A1 PRO 186 HD3 -0.07 0.07 0.09 -0.04 3.65 3.70 1jv6A1 VAL 187 H 0.02 0.36 -0.36 -0.55 8.24 7.71 1jv6A1 VAL 187 HA 0.04 0.01 0.37 -0.75 4.13 3.80 1jv6A1 VAL 187 HB -0.04 0.14 0.19 -0.04 2.12 2.37 1jv6A1 VAL 187 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 1jv6A1 VAL 187 HG23 0.00 0.06 0.05 -0.04 0.95 1.02 1jv6A1 VAL 188 H -0.06 0.69 0.02 -0.55 8.24 8.33 1jv6A1 VAL 188 HA -0.14 -0.02 0.37 -0.75 4.13 3.59 1jv6A1 VAL 188 HB -0.47 0.13 0.13 -0.04 2.12 1.86 1jv6A1 VAL 188 HG13 -0.84 -0.04 -0.10 -0.04 0.97 -0.06 1jv6A1 VAL 188 HG23 -0.34 0.02 0.00 -0.04 0.95 0.60 1jv6A1 TRP 189 H 0.35 0.72 -0.13 -0.55 7.97 8.36 1jv6A1 TRP 189 HA 0.18 -0.09 0.42 -0.75 4.62 4.38 1jv6A1 TRP 189 HB2 0.27 0.03 0.07 -0.04 3.23 3.55 1jv6A1 TRP 189 HB3 -0.04 0.10 0.18 -0.04 3.23 3.44 1jv6A1 TRP 189 HD1 -0.63 0.04 -0.25 -0.04 7.22 6.34 1jv6A1 TRP 189 HE1 -3.20 0.07 -0.10 -0.04 10.20 6.93 1jv6A1 TRP 189 HE3 0.24 -0.02 -0.02 -0.04 7.59 7.75 1jv6A1 TRP 189 HZ2 0.08 0.13 -0.02 -0.04 7.44 7.59 1jv6A1 TRP 189 HZ3 -0.10 -0.03 -0.03 -0.04 7.13 6.92 1jv6A1 TRP 189 HH2 -0.25 0.00 -0.05 -0.04 7.19 6.86 1jv6A1 LEU 190 H 0.22 0.87 -0.04 -0.55 8.37 8.88 1jv6A1 LEU 190 HA 0.16 0.01 0.41 -0.75 4.35 4.18 1jv6A1 LEU 190 HB2 0.11 0.12 0.15 -0.04 1.64 1.97 1jv6A1 LEU 190 HB3 0.15 -0.08 0.08 -0.04 1.64 1.74 1jv6A1 LEU 190 HG 0.17 0.18 0.12 -0.04 1.64 2.07 1jv6A1 LEU 190 HD13 0.10 -0.03 -0.06 -0.04 0.93 0.90 1jv6A1 LEU 190 HD23 0.29 -0.02 -0.01 -0.04 0.89 1.11 1jv6A1 ILE 191 H 0.03 0.43 -0.28 -0.55 8.25 7.88 1jv6A1 ILE 191 HA 0.03 0.11 1.00 -0.75 4.18 4.57 1jv6A1 ILE 191 HB -0.01 -0.10 0.16 -0.04 1.89 1.89 1jv6A1 ILE 191 HG12 -0.03 0.32 0.14 -0.04 1.49 1.88 1jv6A1 ILE 191 HG13 -0.06 -0.04 -0.16 -0.04 1.21 0.90 1jv6A1 ILE 191 HG23 0.02 0.03 -0.03 -0.04 0.93 0.91 1jv6A1 ILE 191 HD13 -0.06 -0.03 -0.06 -0.04 0.88 0.69 1jv6A1 GLY 192 H -0.05 0.38 -0.20 -0.55 8.43 8.01 1jv6A1 GLY 192 HA2 -0.08 0.13 0.66 -0.51 4.01 4.21 1jv6A1 GLY 192 HA3 -0.11 0.05 0.43 -0.51 4.01 3.87 1jv6A1 SER 193 H -0.15 0.12 0.14 -0.55 8.46 8.02 1jv6A1 SER 193 HA -0.07 0.13 0.34 -0.75 4.49 4.13 1jv6A1 SER 193 HB2 -0.10 0.07 0.10 -0.04 3.95 3.98 1jv6A1 SER 193 HB3 -0.10 -0.06 0.13 -0.04 3.93 3.86 1jv6A1 GLU 194 H -0.39 0.01 -0.25 -0.55 8.60 7.42 1jv6A1 GLU 194 HA -0.15 0.16 0.68 -0.75 4.29 4.23 1jv6A1 GLU 194 HB2 -1.55 0.02 0.03 -0.04 2.09 0.54 1jv6A1 GLU 194 HB3 -0.61 0.06 0.05 -0.04 1.99 1.44 1jv6A1 GLU 194 HG2 -0.99 0.04 0.00 -0.04 2.34 1.36 1jv6A1 GLU 194 HG3 -0.54 -0.00 -0.07 -0.04 2.34 1.69 1jv6A1 GLY 195 H -0.15 0.08 -0.37 -0.55 8.43 7.44 1jv6A1 GLY 195 HA2 0.28 0.17 0.79 -0.51 4.01 4.74 1jv6A1 GLY 195 HA3 0.10 0.04 0.39 -0.51 4.01 4.02 1jv6A1 ALA 196 H 0.09 0.62 0.25 -0.55 8.40 8.81 1jv6A1 ALA 196 HA 0.11 0.06 0.39 -0.75 4.34 4.16 1jv6A1 ALA 196 HB3 0.08 -0.03 0.16 -0.04 1.41 1.58 1jv6A1 GLY 197 H 0.00 0.44 -0.56 -0.55 8.43 7.77 1jv6A1 GLY 197 HA2 -0.02 -0.08 -0.10 -0.51 4.01 3.30 1jv6A1 GLY 197 HA3 0.01 0.06 0.30 -0.51 4.01 3.86 1jv6A1 ILE 198 H -0.00 0.31 -0.10 -0.55 8.25 7.91 1jv6A1 ILE 198 HA 0.00 0.14 0.64 -0.75 4.18 4.21 1jv6A1 ILE 198 HB -0.01 0.06 0.16 -0.04 1.89 2.07 1jv6A1 ILE 198 HG12 0.02 0.02 -0.07 -0.04 1.49 1.42 1jv6A1 ILE 198 HG13 0.02 -0.03 -0.25 -0.04 1.21 0.92 1jv6A1 ILE 198 HG23 -0.00 -0.03 -0.07 -0.04 0.93 0.79 1jv6A1 ILE 198 HD13 0.03 -0.02 0.03 -0.04 0.88 0.88 1jv6A1 VAL 199 H -0.04 0.61 0.23 -0.55 8.24 8.49 1jv6A1 VAL 199 HA -0.04 0.14 0.66 -0.75 4.13 4.14 1jv6A1 VAL 199 HB -0.08 -0.07 0.02 -0.04 2.12 1.95 1jv6A1 VAL 199 HG13 -0.10 0.01 -0.14 -0.04 0.97 0.69 1jv6A1 VAL 199 HG23 -0.07 0.02 -0.06 -0.04 0.95 0.81 1jv6A1 PRO 200 HA -0.02 0.14 0.42 -0.51 4.44 4.47 1jv6A1 PRO 200 HB2 0.01 -0.22 0.08 -0.04 2.28 2.11 1jv6A1 PRO 200 HB3 0.01 0.09 0.13 -0.04 2.02 2.20 1jv6A1 PRO 200 HG2 0.01 0.04 0.12 -0.04 2.03 2.15 1jv6A1 PRO 200 HG3 -0.00 0.19 0.10 -0.04 2.03 2.27 1jv6A1 PRO 200 HD2 -0.02 -0.03 0.22 -0.04 3.68 3.80 1jv6A1 PRO 200 HD3 -0.02 0.35 0.35 -0.04 3.65 4.29 1jv6A1 LEU 201 H -0.02 0.25 0.19 -0.55 8.37 8.24 1jv6A1 LEU 201 HA -0.10 0.04 0.39 -0.75 4.35 3.93 1jv6A1 LEU 201 HB2 -0.02 0.06 0.20 -0.04 1.64 1.84 1jv6A1 LEU 201 HB3 0.02 0.02 0.04 -0.04 1.64 1.69 1jv6A1 LEU 201 HG -0.11 0.04 0.08 -0.04 1.64 1.60 1jv6A1 LEU 201 HD13 0.13 0.02 0.00 -0.04 0.93 1.04 1jv6A1 LEU 201 HD23 -0.43 -0.01 0.03 -0.04 0.89 0.44 1jv6A1 ASN 202 H 0.05 0.09 -0.23 -0.55 8.53 7.89 1jv6A1 ASN 202 HA 0.18 0.08 0.39 -0.75 4.76 4.65 1jv6A1 ASN 202 HB2 0.11 0.05 0.10 -0.04 2.88 3.10 1jv6A1 ASN 202 HB3 0.09 -0.05 0.07 -0.04 2.79 2.86 1jv6A1 ASN 202 HD21 0.21 0.02 -0.04 -0.04 7.03 7.18 1jv6A1 ASN 202 HD22 0.12 0.00 -0.00 -0.04 7.74 7.82 1jv6A1 ILE 203 H 0.03 0.19 -0.14 -0.55 8.25 7.77 1jv6A1 ILE 203 HA -0.06 0.07 0.53 -0.75 4.18 3.97 1jv6A1 ILE 203 HB -0.05 0.09 0.09 -0.04 1.89 1.98 1jv6A1 ILE 203 HG12 0.04 -0.08 0.05 -0.04 1.49 1.45 1jv6A1 ILE 203 HG13 -0.01 0.07 0.05 -0.04 1.21 1.28 1jv6A1 ILE 203 HG23 -0.12 0.00 -0.07 -0.04 0.93 0.70 1jv6A1 ILE 203 HD13 0.02 0.01 -0.00 -0.04 0.88 0.87 1jv6A1 GLU 204 H -0.07 0.60 -0.14 -0.55 8.60 8.44 1jv6A1 GLU 204 HA -0.22 0.02 0.39 -0.75 4.29 3.72 1jv6A1 GLU 204 HB2 -0.12 0.07 -0.03 -0.04 2.09 1.97 1jv6A1 GLU 204 HB3 -0.11 0.08 0.09 -0.04 1.99 2.01 1jv6A1 GLU 204 HG2 0.12 -0.01 -0.15 -0.04 2.34 2.26 1jv6A1 GLU 204 HG3 -0.26 0.03 -0.00 -0.04 2.34 2.07 1jv6A1 THR 205 H -0.01 0.63 -0.18 -0.55 8.28 8.17 1jv6A1 THR 205 HA 0.12 0.01 0.39 -0.75 4.39 4.15 1jv6A1 THR 205 HB 0.28 0.18 0.14 -0.04 4.32 4.88 1jv6A1 THR 205 HG23 0.36 -0.01 -0.09 -0.04 1.22 1.44 1jv6A1 LEU 206 H -0.17 0.29 -0.34 -0.55 8.37 7.61 1jv6A1 LEU 206 HA -0.59 -0.02 0.44 -0.75 4.35 3.43 1jv6A1 LEU 206 HB2 -1.27 0.04 0.19 -0.04 1.64 0.56 1jv6A1 LEU 206 HB3 -0.54 0.21 0.22 -0.04 1.64 1.48 1jv6A1 LEU 206 HG -2.82 -0.05 0.04 -0.04 1.64 -1.23 1jv6A1 LEU 206 HD13 -0.55 0.00 0.01 -0.04 0.93 0.35 1jv6A1 LEU 206 HD23 -0.56 -0.02 -0.13 -0.04 0.89 0.14 1jv6A1 LEU 207 H -0.26 0.59 0.00 -0.55 8.37 8.16 1jv6A1 LEU 207 HA -0.24 0.02 0.43 -0.75 4.35 3.81 1jv6A1 LEU 207 HB2 -0.41 0.07 0.19 -0.04 1.64 1.44 1jv6A1 LEU 207 HB3 -0.36 -0.02 0.01 -0.04 1.64 1.24 1jv6A1 LEU 207 HG -0.24 0.21 0.04 -0.04 1.64 1.60 1jv6A1 LEU 207 HD13 -0.23 -0.01 -0.04 -0.04 0.93 0.61 1jv6A1 LEU 207 HD23 -0.21 -0.01 -0.01 -0.04 0.89 0.62 1jv6A1 PHE 208 H -0.08 0.70 -0.03 -0.55 8.34 8.37 1jv6A1 PHE 208 HA -0.06 0.02 0.42 -0.75 4.62 4.25 1jv6A1 PHE 208 HB2 0.13 0.12 0.10 -0.04 3.15 3.46 1jv6A1 PHE 208 HB3 0.39 -0.04 -0.02 -0.04 3.06 3.35 1jv6A1 PHE 208 HD2 -0.00 -0.01 -0.04 -0.04 7.28 7.18 1jv6A1 PHE 208 HE2 0.11 -0.02 -0.02 -0.04 7.38 7.41 1jv6A1 PHE 208 HZ 0.53 0.00 -0.05 -0.04 7.32 7.77 1jv6A1 MET 209 H 0.16 0.43 -0.41 -0.55 8.47 8.10 1jv6A1 MET 209 HA 0.30 0.00 0.48 -0.75 4.52 4.55 1jv6A1 MET 209 HB2 0.32 0.10 0.11 -0.04 2.15 2.64 1jv6A1 MET 209 HB3 0.08 0.11 0.20 -0.04 2.03 2.38 1jv6A1 MET 209 HG2 -0.01 -0.09 0.09 -0.04 2.63 2.58 1jv6A1 MET 209 HG3 0.22 0.23 0.09 -0.04 2.56 3.06 1jv6A1 MET 209 HE3 0.20 -0.01 0.02 -0.04 2.10 2.27 1jv6A1 VAL 210 H -0.05 0.58 -0.04 -0.55 8.24 8.17 1jv6A1 VAL 210 HA -0.03 -0.01 0.39 -0.75 4.13 3.73 1jv6A1 VAL 210 HB -0.13 0.15 0.20 -0.04 2.12 2.30 1jv6A1 VAL 210 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.73 1jv6A1 VAL 210 HG23 -0.15 0.03 0.06 -0.04 0.95 0.84 1jv6A1 LEU 211 H -0.05 0.55 -0.16 -0.55 8.37 8.16 1jv6A1 LEU 211 HA -0.06 0.02 0.43 -0.75 4.35 3.98 1jv6A1 LEU 211 HB2 -0.19 0.09 0.17 -0.04 1.64 1.66 1jv6A1 LEU 211 HB3 -0.49 -0.00 -0.05 -0.04 1.64 1.06 1jv6A1 LEU 211 HG -0.59 0.08 0.01 -0.04 1.64 1.10 1jv6A1 LEU 211 HD13 -0.17 -0.00 -0.01 -0.04 0.93 0.70 1jv6A1 LEU 211 HD23 -0.57 -0.00 -0.18 -0.04 0.89 0.10 1jv6A1 ASP 212 H 0.19 0.72 -0.07 -0.55 8.40 8.69 1jv6A1 ASP 212 HA 0.24 -0.01 0.38 -0.75 4.63 4.49 1jv6A1 ASP 212 HB2 0.22 0.09 0.22 -0.04 2.71 3.20 1jv6A1 ASP 212 HB3 0.21 -0.06 -0.00 -0.04 2.70 2.81 1jv6A1 VAL 213 H 0.03 0.72 -0.10 -0.55 8.24 8.34 1jv6A1 VAL 213 HA 0.01 0.01 0.39 -0.75 4.13 3.79 1jv6A1 VAL 213 HB -0.00 0.10 0.12 -0.04 2.12 2.30 1jv6A1 VAL 213 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 1jv6A1 VAL 213 HG23 -0.08 0.05 0.04 -0.04 0.95 0.92 1jv6A1 SER 214 H 0.03 0.63 -0.15 -0.55 8.46 8.43 1jv6A1 SER 214 HA 0.04 -0.06 0.46 -0.75 4.49 4.18 1jv6A1 SER 214 HB2 0.04 0.12 0.20 -0.04 3.95 4.27 1jv6A1 SER 214 HB3 0.03 -0.07 0.04 -0.04 3.93 3.90 1jv6A1 ALA 215 H 0.11 0.67 -0.15 -0.55 8.40 8.48 1jv6A1 ALA 215 HA 0.15 0.03 0.52 -0.75 4.34 4.29 1jv6A1 ALA 215 HB3 0.16 0.00 0.05 -0.04 1.41 1.59 1jv6A1 LYS 216 H 0.11 0.67 -0.01 -0.55 8.42 8.64 1jv6A1 LYS 216 HA 0.16 0.18 0.83 -0.75 4.32 4.73 1jv6A1 LYS 216 HB2 0.11 0.09 0.04 -0.04 1.87 2.07 1jv6A1 LYS 216 HB3 0.14 -0.06 -0.02 -0.04 1.79 1.82 1jv6A1 LYS 216 HG2 0.13 0.02 -0.16 -0.04 1.46 1.40 1jv6A1 LYS 216 HG3 0.11 -0.00 -0.08 -0.04 1.46 1.45 1jv6A1 LYS 216 HD2 0.14 0.02 -0.12 -0.04 1.69 1.69 1jv6A1 LYS 216 HD3 0.13 -0.03 -0.08 -0.04 1.68 1.66 1jv6A1 LYS 216 HE2 0.17 0.09 -0.02 -0.04 2.99 3.19 1jv6A1 LYS 216 HE3 0.22 -0.06 -0.04 -0.04 2.99 3.07 1jv6A1 VAL 217 H 0.12 0.43 -0.02 -0.55 8.24 8.22 1jv6A1 VAL 217 HA 0.31 0.22 0.93 -0.75 4.13 4.84 1jv6A1 VAL 217 HB 0.05 0.11 0.15 -0.04 2.12 2.38 1jv6A1 VAL 217 HG13 -0.04 -0.01 -0.04 -0.04 0.97 0.83 1jv6A1 VAL 217 HG23 -0.01 -0.00 -0.09 -0.04 0.95 0.81 1jv6A1 GLY 218 H 0.10 0.40 0.22 -0.55 8.43 8.60 1jv6A1 GLY 218 HA2 0.08 0.01 0.38 -0.51 4.01 3.97 1jv6A1 GLY 218 HA3 0.07 0.12 0.43 -0.51 4.01 4.11 1jv6A1 LEU 219 H 0.10 0.35 -0.13 -0.55 8.37 8.15 1jv6A1 LEU 219 HA 0.03 0.03 0.47 -0.75 4.35 4.12 1jv6A1 LEU 219 HB2 0.10 0.31 0.13 -0.04 1.64 2.13 1jv6A1 LEU 219 HB3 0.04 -0.04 -0.01 -0.04 1.64 1.59 1jv6A1 LEU 219 HG 0.08 0.05 0.07 -0.04 1.64 1.81 1jv6A1 LEU 219 HD13 0.14 0.03 0.07 -0.04 0.93 1.12 1jv6A1 LEU 219 HD23 0.00 -0.03 0.05 -0.04 0.89 0.87 1jv6A1 GLY 220 H 0.13 0.13 -0.50 -0.55 8.43 7.65 1jv6A1 GLY 220 HA2 -0.19 0.01 0.35 -0.51 4.01 3.67 1jv6A1 GLY 220 HA3 -0.22 0.17 0.22 -0.51 4.01 3.66 1jv6A1 LEU 221 H 0.21 0.55 -0.25 -0.55 8.37 8.34 1jv6A1 LEU 221 HA 0.22 0.02 0.31 -0.75 4.35 4.15 1jv6A1 LEU 221 HB2 0.13 0.15 0.15 -0.04 1.64 2.02 1jv6A1 LEU 221 HB3 0.12 -0.05 -0.05 -0.04 1.64 1.62 1jv6A1 LEU 221 HG 0.37 0.14 0.01 -0.04 1.64 2.13 1jv6A1 LEU 221 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.84 1jv6A1 LEU 221 HD23 0.33 -0.01 -0.03 -0.04 0.89 1.13 1jv6A1 ILE 222 H 0.03 0.42 -0.17 -0.55 8.25 7.98 1jv6A1 ILE 222 HA -0.00 -0.01 0.35 -0.75 4.18 3.76 1jv6A1 ILE 222 HB -0.02 0.13 0.17 -0.04 1.89 2.13 1jv6A1 ILE 222 HG12 -0.00 -0.06 0.02 -0.04 1.49 1.41 1jv6A1 ILE 222 HG13 0.02 0.18 0.11 -0.04 1.21 1.48 1jv6A1 ILE 222 HG23 -0.04 -0.03 -0.14 -0.04 0.93 0.68 1jv6A1 ILE 222 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.74 1jv6A1 LEU 223 H -0.08 0.61 -0.14 -0.55 8.37 8.23 1jv6A1 LEU 223 HA -0.13 -0.03 0.42 -0.75 4.35 3.85 1jv6A1 LEU 223 HB2 -0.10 -0.03 0.06 -0.04 1.64 1.53 1jv6A1 LEU 223 HB3 -0.18 0.08 0.18 -0.04 1.64 1.68 1jv6A1 LEU 223 HG -0.31 0.03 -0.33 -0.04 1.64 0.98 1jv6A1 LEU 223 HD13 -0.35 -0.02 -0.06 -0.04 0.93 0.47 1jv6A1 LEU 223 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 1jv6A1 LEU 224 H -0.24 0.81 0.04 -0.55 8.37 8.43 1jv6A1 LEU 224 HA -0.34 0.02 0.39 -0.75 4.35 3.66 1jv6A1 LEU 224 HB2 -0.25 0.08 0.03 -0.04 1.64 1.46 1jv6A1 LEU 224 HB3 -0.31 -0.04 0.05 -0.04 1.64 1.29 1jv6A1 LEU 224 HG -0.51 0.03 0.05 -0.04 1.64 1.17 1jv6A1 LEU 224 HD13 -0.79 -0.01 -0.07 -0.04 0.93 0.02 1jv6A1 LEU 224 HD23 -1.06 -0.00 -0.17 -0.04 0.89 -0.39 1jv6A1 ARG 225 H -0.04 0.37 -0.55 -0.55 8.46 7.69 1jv6A1 ARG 225 HA 0.07 0.10 0.70 -0.75 4.34 4.46 1jv6A1 ARG 225 HB2 0.03 0.12 0.08 -0.04 1.90 2.09 1jv6A1 ARG 225 HB3 0.05 -0.13 0.13 -0.04 1.80 1.81 1jv6A1 ARG 225 HG2 0.15 -0.05 -0.03 -0.04 1.67 1.70 1jv6A1 ARG 225 HG3 0.14 0.11 -0.02 -0.04 1.67 1.86 1jv6A1 ARG 225 HD2 0.10 -0.03 -0.09 -0.04 3.22 3.16 1jv6A1 ARG 225 HD3 0.07 -0.06 -0.03 -0.04 3.22 3.16 1jv6A1 SER 226 H -0.05 0.45 -0.30 -0.55 8.46 8.01 1jv6A1 SER 226 HA 0.01 0.11 0.88 -0.75 4.49 4.73 1jv6A1 SER 226 HB2 -0.04 0.09 0.10 -0.04 3.95 4.06 1jv6A1 SER 226 HB3 -0.09 0.30 0.21 -0.04 3.93 4.31 1jv6A1 ARG 227 H 0.02 0.17 0.18 -0.55 8.46 8.28 1jv6A1 ARG 227 HA 0.28 0.16 0.53 -0.75 4.34 4.55 1jv6A1 ARG 227 HB2 0.01 -0.01 0.15 -0.04 1.90 2.01 1jv6A1 ARG 227 HB3 0.02 -0.01 0.06 -0.04 1.80 1.83 1jv6A1 ARG 227 HG2 -0.03 0.07 0.01 -0.04 1.67 1.68 1jv6A1 ARG 227 HG3 -0.07 -0.00 0.05 -0.04 1.67 1.60 1jv6A1 ARG 227 HD2 -0.23 -0.03 0.07 -0.04 3.22 2.98 1jv6A1 ARG 227 HD3 -0.31 -0.00 0.11 -0.04 3.22 2.97 1jv6A1 ALA 228 H -0.02 0.06 -0.36 -0.55 8.40 7.54 1jv6A1 ALA 228 HA -0.01 0.02 0.26 -0.75 4.34 3.85 1jv6A1 ALA 228 HB3 -0.09 0.05 -0.06 -0.04 1.41 1.27 1jv6A1 ILE 229 H -0.12 0.24 -0.59 -0.55 8.25 7.23 1jv6A1 ILE 229 HA -0.70 0.16 0.51 -0.75 4.18 3.39 1jv6A1 ILE 229 HB -0.43 -0.06 0.09 -0.04 1.89 1.44 1jv6A1 ILE 229 HG12 -0.19 0.24 0.02 -0.04 1.49 1.52 1jv6A1 ILE 229 HG13 -0.86 -0.13 -0.27 -0.04 1.21 -0.09 1jv6A1 ILE 229 HG23 -0.77 0.01 -0.10 -0.04 0.93 0.03 1jv6A1 ILE 229 HD13 -0.32 0.00 -0.01 -0.04 0.88 0.51 1jv6A1 PHE 230 H 0.21 0.47 -0.38 -0.55 8.34 8.09 1jv6A1 PHE 230 HA 0.05 0.04 0.60 -0.75 4.62 4.56 1jv6A1 PHE 230 HB2 -0.00 0.16 0.12 -0.04 3.15 3.38 1jv6A1 PHE 230 HB3 0.02 -0.05 0.09 -0.04 3.06 3.08 1jv6A1 PHE 230 HD2 0.01 0.00 0.06 -0.04 7.28 7.31 1jv6A1 PHE 230 HE2 0.03 0.02 0.01 -0.04 7.38 7.40 1jv6A1 PHE 230 HZ 0.07 0.08 -0.01 -0.04 7.32 7.42