============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 9 1.000 25.868 21.691 68.635 -99.200 -91.000 TYR 25 0.840 -5.527 24.348 73.013 -99.200 -91.000 HIS 39 0.900 23.710 18.458 51.636 -99.200 -91.000 HIS 43 0.900 25.429 22.690 56.710 -99.200 -91.000 HIS 46 0.900 29.231 18.049 61.038 -99.200 -91.000 TRP 49 1.040 24.086 26.846 59.245 -99.200 -91.000 TRP6 49 1.020 22.048 25.753 58.754 -99.200 -91.000 HIS 61 0.900 14.486 19.954 57.809 -99.200 -91.000 HIS 76 0.900 -6.058 20.634 62.008 -99.200 -91.000 TRP 87 1.040 13.070 25.334 58.690 -99.200 -91.000 TRP6 87 1.020 14.953 24.663 59.945 -99.200 -91.000 TYR 89 0.840 6.984 21.519 66.515 -99.200 -91.000 HIS 94 0.900 -2.879 35.055 66.673 -99.200 -91.000 TYR 97 0.840 7.487 39.061 58.854 -99.200 -91.000 HIS 108 0.900 7.091 36.260 67.603 -99.200 -91.000 TYR 114 0.840 19.088 24.577 63.845 -99.200 -91.000 TYR 120 0.840 17.441 12.483 61.213 -99.200 -91.000 TYR 123 0.840 5.315 6.511 68.953 -99.200 -91.000 TYR 130 0.840 1.721 26.578 62.481 -99.200 -91.000 PHE 140 1.000 3.142 7.016 55.754 -99.200 -91.000 PHE 147 1.000 5.484 16.575 54.422 -99.200 -91.000 TYR 154 0.840 4.632 24.696 43.973 -99.200 -91.000 TRP 167 1.040 12.835 29.190 26.826 -99.200 -91.000 TRP6 167 1.020 13.698 27.008 26.533 -99.200 -91.000 TYR 171 0.840 23.200 28.395 36.397 -99.200 -91.000 HIS 178 0.900 16.259 14.563 41.893 -99.200 -91.000 TYR 183 0.840 7.549 20.287 42.610 -99.200 -91.000 PHE 223 1.000 23.166 25.808 25.463 -99.200 -91.000 HIS 232 0.900 11.353 34.538 29.605 -99.200 -91.000 PHE 244 1.000 24.770 35.873 42.463 -99.200 -91.000 TYR 248 0.840 24.099 39.938 37.843 -99.200 -91.000 PHE 272 1.000 27.044 51.124 34.469 -99.200 -91.000 PHE 298 1.000 1.947 21.080 40.629 -99.200 -91.000 PHE 320 1.000 23.682 13.462 59.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rjwA1 MET 1 HA 0.08 -0.10 0.23 -0.75 4.52 3.97 1rjwA1 MET 1 HB2 0.16 -0.10 0.09 -0.04 2.15 2.26 1rjwA1 MET 1 HB3 0.20 -0.04 0.04 -0.04 2.03 2.19 1rjwA1 MET 1 HG2 0.07 0.13 -0.27 -0.04 2.63 2.52 1rjwA1 MET 1 HG3 0.07 -0.01 -0.34 -0.04 2.56 2.24 1rjwA1 MET 1 HE3 0.07 0.08 -0.04 -0.04 2.10 2.16 1rjwA1 LYS 2 H 0.03 0.04 0.17 -0.55 8.42 8.11 1rjwA1 LYS 2 HA 0.01 0.20 0.55 -0.75 4.32 4.33 1rjwA1 LYS 2 HB2 -0.00 -0.01 0.04 -0.04 1.87 1.86 1rjwA1 LYS 2 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.84 1rjwA1 LYS 2 HG2 -0.01 0.08 -0.20 -0.04 1.46 1.29 1rjwA1 LYS 2 HG3 -0.01 0.01 -0.11 -0.04 1.46 1.31 1rjwA1 LYS 2 HD2 -0.03 0.03 -0.14 -0.04 1.69 1.50 1rjwA1 LYS 2 HD3 -0.03 -0.08 -0.15 -0.04 1.68 1.37 1rjwA1 LYS 2 HE2 -0.02 0.02 -0.11 -0.04 2.99 2.83 1rjwA1 LYS 2 HE3 -0.02 -0.00 -0.12 -0.04 2.99 2.81 1rjwA1 ALA 3 H 0.01 0.41 0.28 -0.55 8.40 8.55 1rjwA1 ALA 3 HA 0.03 0.07 0.67 -0.75 4.34 4.34 1rjwA1 ALA 3 HB3 0.04 0.05 -0.09 -0.04 1.41 1.37 1rjwA1 ALA 4 H 0.08 0.64 0.29 -0.55 8.40 8.86 1rjwA1 ALA 4 HA 0.03 0.12 0.67 -0.75 4.34 4.41 1rjwA1 ALA 4 HB3 0.08 -0.03 0.06 -0.04 1.41 1.47 1rjwA1 VAL 5 H 0.04 0.58 0.28 -0.55 8.24 8.60 1rjwA1 VAL 5 HA 0.04 0.33 1.15 -0.75 4.13 4.91 1rjwA1 VAL 5 HB 0.02 0.02 -0.23 -0.04 2.12 1.88 1rjwA1 VAL 5 HG13 0.01 0.01 -0.03 -0.04 0.97 0.93 1rjwA1 VAL 5 HG23 -0.01 -0.06 -0.34 -0.04 0.95 0.50 1rjwA1 VAL 6 H 0.01 0.75 0.35 -0.55 8.24 8.80 1rjwA1 VAL 6 HA 0.02 0.11 0.76 -0.75 4.13 4.27 1rjwA1 VAL 6 HB -0.02 0.02 0.21 -0.04 2.12 2.29 1rjwA1 VAL 6 HG13 -0.02 0.04 -0.17 -0.04 0.97 0.77 1rjwA1 VAL 6 HG23 0.08 0.01 0.03 -0.04 0.95 1.03 1rjwA1 GLU 7 H -0.04 0.21 0.20 -0.55 8.60 8.43 1rjwA1 GLU 7 HA -0.09 0.11 0.81 -0.75 4.29 4.37 1rjwA1 GLU 7 HB2 -0.04 0.04 0.06 -0.04 2.09 2.11 1rjwA1 GLU 7 HB3 -0.05 0.00 0.06 -0.04 1.99 1.96 1rjwA1 GLU 7 HG2 -0.03 -0.01 -0.13 -0.04 2.34 2.14 1rjwA1 GLU 7 HG3 -0.02 0.05 -0.07 -0.04 2.34 2.25 1rjwA1 GLN 8 H -0.09 0.19 0.13 -0.55 8.47 8.15 1rjwA1 GLN 8 HA -0.30 0.14 0.66 -0.75 4.36 4.11 1rjwA1 GLN 8 HB2 -0.05 -0.07 -0.00 -0.04 2.15 1.98 1rjwA1 GLN 8 HB3 -0.05 0.12 -0.04 -0.04 2.02 2.00 1rjwA1 GLN 8 HG2 -0.10 0.06 0.08 -0.04 2.40 2.40 1rjwA1 GLN 8 HG3 -0.07 -0.02 -0.26 -0.04 2.39 1.99 1rjwA1 GLN 8 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 1rjwA1 GLN 8 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.60 1rjwA1 PHE 9 H -0.35 0.12 0.08 -0.55 8.34 7.64 1rjwA1 PHE 9 HA 0.01 0.34 0.50 -0.75 4.62 4.71 1rjwA1 PHE 9 HB2 -0.01 -0.06 0.03 -0.04 3.15 3.07 1rjwA1 PHE 9 HB3 -0.00 0.11 -0.21 -0.04 3.06 2.92 1rjwA1 PHE 9 HD2 -0.02 0.07 -0.09 -0.04 7.28 7.20 1rjwA1 PHE 9 HE2 -0.05 0.03 -0.03 -0.04 7.38 7.29 1rjwA1 PHE 9 HZ -0.05 0.24 -0.10 -0.04 7.32 7.36 1rjwA1 LYS 10 H 0.22 0.42 0.30 -0.55 8.42 8.80 1rjwA1 LYS 10 HA -0.18 -0.06 0.31 -0.75 4.32 3.63 1rjwA1 LYS 10 HB2 -0.02 0.16 0.16 -0.04 1.87 2.13 1rjwA1 LYS 10 HB3 -0.15 -0.09 0.15 -0.04 1.79 1.66 1rjwA1 LYS 10 HG2 -0.12 -0.00 -0.03 -0.04 1.46 1.28 1rjwA1 LYS 10 HG3 0.08 -0.08 -0.71 -0.04 1.46 0.71 1rjwA1 LYS 10 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 1rjwA1 LYS 10 HD3 -0.06 -0.06 -0.03 -0.04 1.68 1.49 1rjwA1 LYS 10 HE2 0.00 -0.06 -0.04 -0.04 2.99 2.85 1rjwA1 LYS 10 HE3 0.00 0.12 -0.06 -0.04 2.99 3.01 1rjwA1 GLU 11 H 0.07 0.35 -0.52 -0.55 8.60 7.94 1rjwA1 GLU 11 HA 0.02 0.12 0.79 -0.75 4.29 4.48 1rjwA1 GLU 11 HB2 0.01 0.21 0.12 -0.04 2.09 2.38 1rjwA1 GLU 11 HB3 0.01 -0.00 0.01 -0.04 1.99 1.97 1rjwA1 GLU 11 HG2 0.01 0.16 -0.25 -0.04 2.34 2.22 1rjwA1 GLU 11 HG3 -0.01 -0.10 -0.06 -0.04 2.34 2.13 1rjwA1 PRO 12 HA 0.11 -0.05 0.39 -0.51 4.44 4.38 1rjwA1 PRO 12 HB2 0.04 0.08 0.03 -0.04 2.28 2.39 1rjwA1 PRO 12 HB3 0.05 -0.01 0.12 -0.04 2.02 2.14 1rjwA1 PRO 12 HG2 0.02 0.03 0.04 -0.04 2.03 2.08 1rjwA1 PRO 12 HG3 0.02 0.01 0.07 -0.04 2.03 2.10 1rjwA1 PRO 12 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 1rjwA1 PRO 12 HD3 0.03 0.14 0.20 -0.04 3.65 3.99 1rjwA1 LEU 13 H 0.11 -0.03 0.16 -0.55 8.37 8.06 1rjwA1 LEU 13 HA 0.06 0.22 0.58 -0.75 4.35 4.45 1rjwA1 LEU 13 HB2 0.07 -0.14 0.02 -0.04 1.64 1.55 1rjwA1 LEU 13 HB3 0.08 -0.02 -0.15 -0.04 1.64 1.50 1rjwA1 LEU 13 HG 0.14 0.06 -0.25 -0.04 1.64 1.55 1rjwA1 LEU 13 HD13 0.30 0.01 -0.01 -0.04 0.93 1.19 1rjwA1 LEU 13 HD23 0.24 -0.02 -0.14 -0.04 0.89 0.94 1rjwA1 LYS 14 H 0.03 0.68 0.38 -0.55 8.42 8.95 1rjwA1 LYS 14 HA 0.01 0.15 0.99 -0.75 4.32 4.71 1rjwA1 LYS 14 HB2 0.01 0.03 0.18 -0.04 1.87 2.05 1rjwA1 LYS 14 HB3 0.00 0.00 -0.06 -0.04 1.79 1.69 1rjwA1 LYS 14 HG2 0.00 0.02 -0.06 -0.04 1.46 1.39 1rjwA1 LYS 14 HG3 0.01 0.08 -0.05 -0.04 1.46 1.45 1rjwA1 LYS 14 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1rjwA1 LYS 14 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1rjwA1 LYS 14 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1rjwA1 LYS 14 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1rjwA1 ILE 15 H -0.00 0.18 0.13 -0.55 8.25 8.02 1rjwA1 ILE 15 HA 0.00 0.27 0.79 -0.75 4.18 4.49 1rjwA1 ILE 15 HB -0.02 -0.01 0.21 -0.04 1.89 2.04 1rjwA1 ILE 15 HG12 -0.04 -0.11 -0.12 -0.04 1.49 1.17 1rjwA1 ILE 15 HG13 -0.03 0.02 -0.17 -0.04 1.21 1.00 1rjwA1 ILE 15 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1rjwA1 ILE 15 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.68 1rjwA1 LYS 16 H 0.01 0.65 0.33 -0.55 8.42 8.86 1rjwA1 LYS 16 HA -0.00 0.11 0.83 -0.75 4.32 4.50 1rjwA1 LYS 16 HB2 0.00 -0.03 0.13 -0.04 1.87 1.93 1rjwA1 LYS 16 HB3 0.00 -0.04 -0.21 -0.04 1.79 1.50 1rjwA1 LYS 16 HG2 0.01 0.05 -0.09 -0.04 1.46 1.38 1rjwA1 LYS 16 HG3 0.01 0.11 -0.28 -0.04 1.46 1.26 1rjwA1 LYS 16 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.65 1rjwA1 LYS 16 HD3 -0.00 -0.07 -0.07 -0.04 1.68 1.50 1rjwA1 LYS 16 HE2 -0.00 -0.03 -0.07 -0.04 2.99 2.85 1rjwA1 LYS 16 HE3 -0.00 0.05 -0.09 -0.04 2.99 2.90 1rjwA1 GLU 17 H 0.00 0.07 0.16 -0.55 8.60 8.29 1rjwA1 GLU 17 HA 0.01 0.30 0.66 -0.75 4.29 4.51 1rjwA1 GLU 17 HB2 0.00 -0.09 0.12 -0.04 2.09 2.08 1rjwA1 GLU 17 HB3 0.01 0.10 -0.03 -0.04 1.99 2.03 1rjwA1 GLU 17 HG2 0.00 -0.11 -0.03 -0.04 2.34 2.17 1rjwA1 GLU 17 HG3 0.00 -0.03 -0.00 -0.04 2.34 2.27 1rjwA1 VAL 18 H 0.02 0.84 0.34 -0.55 8.24 8.90 1rjwA1 VAL 18 HA 0.01 0.05 0.69 -0.75 4.13 4.12 1rjwA1 VAL 18 HB 0.01 -0.11 0.07 -0.04 2.12 2.05 1rjwA1 VAL 18 HG13 0.01 -0.00 -0.36 -0.04 0.97 0.58 1rjwA1 VAL 18 HG23 0.03 0.08 -0.23 -0.04 0.95 0.79 1rjwA1 GLU 19 H 0.01 0.05 0.09 -0.55 8.60 8.20 1rjwA1 GLU 19 HA -0.00 0.03 0.42 -0.75 4.29 3.99 1rjwA1 GLU 19 HB2 0.00 -0.03 0.01 -0.04 2.09 2.03 1rjwA1 GLU 19 HB3 -0.01 0.07 -0.05 -0.04 1.99 1.97 1rjwA1 GLU 19 HG2 -0.00 0.01 0.02 -0.04 2.34 2.32 1rjwA1 GLU 19 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 1rjwA1 LYS 20 H -0.02 0.07 0.16 -0.55 8.42 8.07 1rjwA1 LYS 20 HA 0.00 0.13 0.56 -0.75 4.32 4.26 1rjwA1 LYS 20 HB2 -0.07 0.06 0.11 -0.04 1.87 1.94 1rjwA1 LYS 20 HB3 -0.09 -0.08 0.12 -0.04 1.79 1.70 1rjwA1 LYS 20 HG2 -0.25 0.15 -0.19 -0.04 1.46 1.12 1rjwA1 LYS 20 HG3 -0.35 -0.02 -0.00 -0.04 1.46 1.04 1rjwA1 LYS 20 HD2 -0.29 0.00 -0.00 -0.04 1.69 1.36 1rjwA1 LYS 20 HD3 -0.24 -0.04 -0.04 -0.04 1.68 1.32 1rjwA1 LYS 20 HE2 -0.64 0.00 -0.07 -0.04 2.99 2.25 1rjwA1 LYS 20 HE3 -2.22 -0.00 -0.06 -0.04 2.99 0.67 1rjwA1 PRO 21 HA 0.00 0.01 0.38 -0.51 4.44 4.32 1rjwA1 PRO 21 HB2 0.03 0.03 -0.08 -0.04 2.28 2.22 1rjwA1 PRO 21 HB3 0.03 0.04 0.05 -0.04 2.02 2.10 1rjwA1 PRO 21 HG2 0.04 -0.04 -0.13 -0.04 2.03 1.86 1rjwA1 PRO 21 HG3 0.08 0.01 -0.19 -0.04 2.03 1.89 1rjwA1 PRO 21 HD2 0.04 0.03 0.13 -0.04 3.68 3.84 1rjwA1 PRO 21 HD3 0.05 0.27 0.12 -0.04 3.65 4.05 1rjwA1 THR 22 H 0.00 0.12 0.16 -0.55 8.28 8.01 1rjwA1 THR 22 HA -0.02 0.15 0.74 -0.75 4.39 4.51 1rjwA1 THR 22 HB -0.00 -0.01 0.08 -0.04 4.32 4.34 1rjwA1 THR 22 HG23 0.01 0.00 -0.18 -0.04 1.22 1.01 1rjwA1 ILE 23 H 0.00 0.19 0.09 -0.55 8.25 7.98 1rjwA1 ILE 23 HA 0.03 0.22 0.93 -0.75 4.18 4.61 1rjwA1 ILE 23 HB 0.02 -0.02 -0.15 -0.04 1.89 1.70 1rjwA1 ILE 23 HG12 0.00 -0.03 -0.11 -0.04 1.49 1.32 1rjwA1 ILE 23 HG13 0.01 0.03 -0.38 -0.04 1.21 0.83 1rjwA1 ILE 23 HG23 0.02 0.01 -0.50 -0.04 0.93 0.42 1rjwA1 ILE 23 HD13 0.01 0.02 -0.42 -0.04 0.88 0.44 1rjwA1 SER 24 H 0.04 0.16 0.03 -0.55 8.46 8.14 1rjwA1 SER 24 HA 0.05 0.19 0.76 -0.75 4.49 4.73 1rjwA1 SER 24 HB2 0.09 -0.11 0.20 -0.04 3.95 4.09 1rjwA1 SER 24 HB3 0.05 0.07 -0.15 -0.04 3.93 3.86 1rjwA1 TYR 25 H 0.19 0.11 0.14 -0.55 8.29 8.18 1rjwA1 TYR 25 HA 0.03 0.15 0.45 -0.75 4.56 4.44 1rjwA1 TYR 25 HB2 0.02 -0.02 0.14 -0.04 3.06 3.16 1rjwA1 TYR 25 HB3 0.03 -0.01 0.12 -0.04 2.98 3.08 1rjwA1 TYR 25 HD2 0.03 -0.06 -0.17 -0.04 7.15 6.91 1rjwA1 TYR 25 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 1rjwA1 GLY 26 H -0.52 0.63 0.23 -0.55 8.43 8.22 1rjwA1 GLY 26 HA2 -0.35 -0.00 0.30 -0.51 4.01 3.45 1rjwA1 GLY 26 HA3 -0.35 0.04 0.46 -0.51 4.01 3.65 1rjwA1 GLU 27 H -0.06 0.38 -0.04 -0.55 8.60 8.33 1rjwA1 GLU 27 HA -0.02 0.08 1.23 -0.75 4.29 4.83 1rjwA1 GLU 27 HB2 0.02 -0.12 -0.01 -0.04 2.09 1.94 1rjwA1 GLU 27 HB3 0.04 0.09 0.12 -0.04 1.99 2.21 1rjwA1 GLU 27 HG2 0.04 0.02 -0.24 -0.04 2.34 2.13 1rjwA1 GLU 27 HG3 0.03 0.19 -0.44 -0.04 2.34 2.08 1rjwA1 VAL 28 H 0.01 0.62 0.36 -0.55 8.24 8.67 1rjwA1 VAL 28 HA -0.00 0.19 0.93 -0.75 4.13 4.50 1rjwA1 VAL 28 HB -0.00 0.06 -0.01 -0.04 2.12 2.14 1rjwA1 VAL 28 HG13 -0.04 -0.04 -0.19 -0.04 0.97 0.66 1rjwA1 VAL 28 HG23 -0.00 -0.00 -0.25 -0.04 0.95 0.65 1rjwA1 LEU 29 H 0.02 0.55 0.30 -0.55 8.37 8.69 1rjwA1 LEU 29 HA 0.07 0.20 0.80 -0.75 4.35 4.66 1rjwA1 LEU 29 HB2 0.01 -0.01 0.02 -0.04 1.64 1.62 1rjwA1 LEU 29 HB3 0.05 -0.14 0.05 -0.04 1.64 1.56 1rjwA1 LEU 29 HG -0.02 0.07 -0.15 -0.04 1.64 1.50 1rjwA1 LEU 29 HD13 -0.18 -0.00 -0.10 -0.04 0.93 0.61 1rjwA1 LEU 29 HD23 0.14 0.03 -0.16 -0.04 0.89 0.86 1rjwA1 VAL 30 H 0.11 0.62 0.21 -0.55 8.24 8.63 1rjwA1 VAL 30 HA 0.05 0.21 1.09 -0.75 4.13 4.73 1rjwA1 VAL 30 HB 0.04 0.07 -0.07 -0.04 2.12 2.12 1rjwA1 VAL 30 HG13 -0.03 -0.01 -0.56 -0.04 0.97 0.33 1rjwA1 VAL 30 HG23 0.03 -0.01 -0.43 -0.04 0.95 0.50 1rjwA1 ARG 31 H 0.00 0.72 0.30 -0.55 8.46 8.93 1rjwA1 ARG 31 HA -0.52 0.27 0.79 -0.75 4.34 4.13 1rjwA1 ARG 31 HB2 0.00 -0.03 0.17 -0.04 1.90 2.01 1rjwA1 ARG 31 HB3 -0.14 -0.13 0.22 -0.04 1.80 1.71 1rjwA1 ARG 31 HG2 -0.49 -0.02 0.07 -0.04 1.67 1.19 1rjwA1 ARG 31 HG3 -0.13 -0.06 0.03 -0.04 1.67 1.47 1rjwA1 ARG 31 HD2 -0.28 -0.06 -0.18 -0.04 3.22 2.67 1rjwA1 ARG 31 HD3 -0.58 0.38 0.21 -0.04 3.22 3.19 1rjwA1 ILE 32 H -0.27 0.50 0.13 -0.55 8.25 8.06 1rjwA1 ILE 32 HA -0.19 -0.01 0.42 -0.75 4.18 3.64 1rjwA1 ILE 32 HB -0.14 0.18 0.14 -0.04 1.89 2.04 1rjwA1 ILE 32 HG12 -0.08 0.03 -0.25 -0.04 1.49 1.16 1rjwA1 ILE 32 HG13 -0.02 0.05 -0.09 -0.04 1.21 1.10 1rjwA1 ILE 32 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.69 1rjwA1 ILE 32 HD13 -0.04 -0.06 -0.33 -0.04 0.88 0.40 1rjwA1 LYS 33 H -0.34 0.62 0.57 -0.55 8.42 8.72 1rjwA1 LYS 33 HA -0.25 0.15 0.80 -0.75 4.32 4.26 1rjwA1 LYS 33 HB2 -0.97 0.05 0.14 -0.04 1.87 1.05 1rjwA1 LYS 33 HB3 -0.45 -0.10 0.05 -0.04 1.79 1.26 1rjwA1 LYS 33 HG2 -0.65 0.06 0.05 -0.04 1.46 0.88 1rjwA1 LYS 33 HG3 -1.41 -0.03 0.00 -0.04 1.46 -0.02 1rjwA1 LYS 33 HD2 -0.21 -0.06 0.01 -0.04 1.69 1.39 1rjwA1 LYS 33 HD3 -0.25 0.09 -0.06 -0.04 1.68 1.42 1rjwA1 LYS 33 HE2 -0.21 0.05 -0.05 -0.04 2.99 2.73 1rjwA1 LYS 33 HE3 -0.13 -0.02 -0.03 -0.04 2.99 2.78 1rjwA1 ALA 34 H -0.19 0.47 0.41 -0.55 8.40 8.54 1rjwA1 ALA 34 HA -0.08 0.22 0.75 -0.75 4.34 4.48 1rjwA1 ALA 34 HB3 0.00 -0.01 -0.13 -0.04 1.41 1.23 1rjwA1 CYS 35 H -0.05 0.58 0.24 -0.55 8.50 8.72 1rjwA1 CYS 35 HA 0.00 0.37 0.73 -0.75 4.58 4.93 1rjwA1 CYS 35 HB2 0.02 0.19 -0.22 -0.04 2.97 2.91 1rjwA1 CYS 35 HB3 -0.02 -0.05 -0.10 -0.04 2.97 2.77 1rjwA1 GLY 36 H 0.04 0.44 0.15 -0.55 8.43 8.52 1rjwA1 GLY 36 HA2 0.03 0.15 0.66 -0.51 4.01 4.33 1rjwA1 GLY 36 HA3 0.06 0.00 0.25 -0.51 4.01 3.81 1rjwA1 VAL 37 H 0.03 0.74 0.37 -0.55 8.24 8.83 1rjwA1 VAL 37 HA 0.18 0.08 0.85 -0.75 4.13 4.49 1rjwA1 VAL 37 HB 0.00 -0.01 0.15 -0.04 2.12 2.22 1rjwA1 VAL 37 HG13 0.15 -0.01 -0.18 -0.04 0.97 0.89 1rjwA1 VAL 37 HG23 -0.14 0.02 -0.13 -0.04 0.95 0.65 1rjwA1 CYS 38 H 0.12 0.17 0.17 -0.55 8.50 8.41 1rjwA1 CYS 38 HA 0.09 0.23 0.93 -0.75 4.58 5.08 1rjwA1 CYS 38 HB2 0.02 0.09 -0.12 -0.04 2.97 2.92 1rjwA1 CYS 38 HB3 0.02 -0.04 0.09 -0.04 2.97 3.01 1rjwA1 HIS 39 H 0.19 0.24 0.18 -0.55 8.41 8.48 1rjwA1 HIS 39 HA -0.09 0.10 0.40 -0.75 4.63 4.28 1rjwA1 HIS 39 HB2 0.07 -0.02 0.16 -0.04 3.26 3.43 1rjwA1 HIS 39 HB3 -0.01 0.09 0.04 -0.04 3.20 3.28 1rjwA1 HIS 39 HD2 0.06 -0.05 0.12 -0.04 6.97 7.05 1rjwA1 HIS 39 HE1 0.01 0.16 0.03 -0.04 7.75 7.90 1rjwA1 THR 40 H 0.19 0.02 -0.41 -0.55 8.28 7.54 1rjwA1 THR 40 HA 0.14 0.14 0.42 -0.75 4.39 4.33 1rjwA1 THR 40 HB 0.37 -0.07 -0.01 -0.04 4.32 4.58 1rjwA1 THR 40 HG23 0.13 0.04 -0.06 -0.04 1.22 1.29 1rjwA1 ASP 41 H 0.11 0.47 -0.14 -0.55 8.40 8.29 1rjwA1 ASP 41 HA 0.10 0.14 0.52 -0.75 4.63 4.63 1rjwA1 ASP 41 HB2 0.26 0.11 0.16 -0.04 2.71 3.20 1rjwA1 ASP 41 HB3 0.22 0.04 0.08 -0.04 2.70 3.00 1rjwA1 LEU 42 H -0.30 0.22 -0.20 -0.55 8.37 7.55 1rjwA1 LEU 42 HA -1.29 0.05 0.42 -0.75 4.35 2.79 1rjwA1 LEU 42 HB2 -0.60 -0.08 0.12 -0.04 1.64 1.03 1rjwA1 LEU 42 HB3 -0.67 0.19 0.20 -0.04 1.64 1.31 1rjwA1 LEU 42 HG -0.80 0.03 -0.11 -0.04 1.64 0.72 1rjwA1 LEU 42 HD13 -0.84 -0.01 0.03 -0.04 0.93 0.07 1rjwA1 LEU 42 HD23 -0.27 -0.00 -0.00 -0.04 0.89 0.57 1rjwA1 HIS 43 H -0.61 0.42 -0.03 -0.55 8.41 7.65 1rjwA1 HIS 43 HA -0.51 0.03 0.37 -0.75 4.63 3.77 1rjwA1 HIS 43 HB2 -1.34 0.07 0.09 -0.04 3.26 2.05 1rjwA1 HIS 43 HB3 -1.77 -0.00 -0.01 -0.04 3.20 1.37 1rjwA1 HIS 43 HD2 -0.02 -0.10 -0.12 -0.04 6.97 6.68 1rjwA1 HIS 43 HE1 -0.01 0.01 0.01 -0.04 7.75 7.70 1rjwA1 ALA 44 H -0.24 0.32 -0.45 -0.55 8.40 7.47 1rjwA1 ALA 44 HA -0.16 0.06 0.49 -0.75 4.34 3.97 1rjwA1 ALA 44 HB3 0.02 0.04 0.18 -0.04 1.41 1.61 1rjwA1 ALA 45 H -0.22 0.48 -0.06 -0.55 8.40 8.05 1rjwA1 ALA 45 HA 0.10 0.06 0.43 -0.75 4.34 4.18 1rjwA1 ALA 45 HB3 -0.12 0.01 0.13 -0.04 1.41 1.39 1rjwA1 HIS 46 H -0.16 0.38 -0.28 -0.55 8.41 7.81 1rjwA1 HIS 46 HA 0.01 -0.11 0.79 -0.75 4.63 4.56 1rjwA1 HIS 46 HB2 -0.16 0.00 0.08 -0.04 3.26 3.14 1rjwA1 HIS 46 HB3 -0.09 0.00 0.10 -0.04 3.20 3.17 1rjwA1 HIS 46 HD2 -0.05 -0.04 -0.33 -0.04 6.97 6.50 1rjwA1 HIS 46 HE1 -0.08 -0.02 -0.03 -0.04 7.75 7.58 1rjwA1 GLY 47 H -0.21 0.30 -0.40 -0.55 8.43 7.57 1rjwA1 GLY 47 HA2 -0.56 0.04 0.38 -0.51 4.01 3.36 1rjwA1 GLY 47 HA3 -1.47 0.01 0.35 -0.51 4.01 2.39 1rjwA1 ASP 48 H -0.23 0.16 -0.26 -0.55 8.40 7.52 1rjwA1 ASP 48 HA -0.07 0.22 0.61 -0.75 4.63 4.64 1rjwA1 ASP 48 HB2 -0.01 -0.04 0.15 -0.04 2.71 2.77 1rjwA1 ASP 48 HB3 -0.02 0.04 0.01 -0.04 2.70 2.68 1rjwA1 TRP 49 H 0.06 0.11 -0.49 -0.55 7.97 7.10 1rjwA1 TRP 49 HA -0.05 0.20 0.83 -0.75 4.62 4.85 1rjwA1 TRP 49 HB2 0.11 0.06 -0.11 -0.04 3.23 3.24 1rjwA1 TRP 49 HB3 0.01 -0.04 -0.05 -0.04 3.23 3.11 1rjwA1 TRP 49 HD1 -0.12 0.17 -0.14 -0.04 7.22 7.09 1rjwA1 TRP 49 HE1 -0.43 0.05 -0.05 -0.04 10.20 9.73 1rjwA1 TRP 49 HE3 0.11 0.11 -0.07 -0.04 7.59 7.69 1rjwA1 TRP 49 HZ2 -0.18 -0.01 -0.01 -0.04 7.44 7.20 1rjwA1 TRP 49 HZ3 -0.12 -0.01 -0.03 -0.04 7.13 6.93 1rjwA1 TRP 49 HH2 -0.11 -0.13 0.00 -0.04 7.19 6.92 1rjwA1 PRO 50 HA 0.06 0.08 0.37 -0.51 4.44 4.43 1rjwA1 PRO 50 HB2 0.00 0.02 -0.01 -0.04 2.28 2.26 1rjwA1 PRO 50 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1rjwA1 PRO 50 HG2 -0.04 -0.09 0.08 -0.04 2.03 1.94 1rjwA1 PRO 50 HG3 -0.09 0.05 0.06 -0.04 2.03 2.01 1rjwA1 PRO 50 HD2 -0.01 0.07 0.17 -0.04 3.68 3.86 1rjwA1 PRO 50 HD3 0.03 0.15 0.16 -0.04 3.65 3.95 1rjwA1 VAL 51 H 0.11 0.07 -0.19 -0.55 8.24 7.68 1rjwA1 VAL 51 HA 0.10 0.12 0.69 -0.75 4.13 4.28 1rjwA1 VAL 51 HB 0.12 -0.05 0.09 -0.04 2.12 2.25 1rjwA1 VAL 51 HG13 0.12 0.03 -0.10 -0.04 0.97 0.97 1rjwA1 VAL 51 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.87 1rjwA1 LYS 52 H 0.11 0.16 0.09 -0.55 8.42 8.23 1rjwA1 LYS 52 HA 0.10 0.06 0.51 -0.75 4.32 4.24 1rjwA1 LYS 52 HB2 0.07 -0.08 0.10 -0.04 1.87 1.92 1rjwA1 LYS 52 HB3 -0.08 0.07 0.08 -0.04 1.79 1.82 1rjwA1 LYS 52 HG2 -0.16 0.08 0.00 -0.04 1.46 1.34 1rjwA1 LYS 52 HG3 0.02 0.08 -0.02 -0.04 1.46 1.49 1rjwA1 LYS 52 HD2 0.03 -0.09 0.05 -0.04 1.69 1.63 1rjwA1 LYS 52 HD3 -0.16 -0.04 0.06 -0.04 1.68 1.50 1rjwA1 LYS 52 HE2 -0.12 0.30 0.10 -0.04 2.99 3.23 1rjwA1 LYS 52 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1rjwA1 PRO 53 HA -0.07 0.02 0.44 -0.51 4.44 4.32 1rjwA1 PRO 53 HB2 -0.29 0.17 0.12 -0.04 2.28 2.24 1rjwA1 PRO 53 HB3 -1.58 -0.14 0.15 -0.04 2.02 0.41 1rjwA1 PRO 53 HG2 0.23 0.06 -0.01 -0.04 2.03 2.27 1rjwA1 PRO 53 HG3 -0.28 0.04 0.17 -0.04 2.03 1.91 1rjwA1 PRO 53 HD2 -0.29 0.06 0.25 -0.04 3.68 3.66 1rjwA1 PRO 53 HD3 -0.30 0.07 0.22 -0.04 3.65 3.60 1rjwA1 LYS 54 H -0.03 0.32 0.23 -0.55 8.42 8.38 1rjwA1 LYS 54 HA 0.03 0.06 0.51 -0.75 4.32 4.16 1rjwA1 LYS 54 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 1rjwA1 LYS 54 HB3 -0.00 -0.03 0.11 -0.04 1.79 1.83 1rjwA1 LYS 54 HG2 -0.04 -0.01 -0.16 -0.04 1.46 1.21 1rjwA1 LYS 54 HG3 -0.04 0.21 -0.48 -0.04 1.46 1.11 1rjwA1 LYS 54 HD2 -0.03 0.01 -0.11 -0.04 1.69 1.52 1rjwA1 LYS 54 HD3 -0.04 0.09 -0.17 -0.04 1.68 1.52 1rjwA1 LYS 54 HE2 -0.05 -0.16 -0.33 -0.04 2.99 2.41 1rjwA1 LYS 54 HE3 -0.04 0.21 -0.11 -0.04 2.99 3.01 1rjwA1 LEU 55 H -0.03 0.19 0.15 -0.55 8.37 8.12 1rjwA1 LEU 55 HA -0.10 0.04 0.42 -0.75 4.35 3.95 1rjwA1 LEU 55 HB2 -0.15 -0.06 0.02 -0.04 1.64 1.41 1rjwA1 LEU 55 HB3 -0.20 0.06 -0.06 -0.04 1.64 1.41 1rjwA1 LEU 55 HG -0.34 0.11 -0.46 -0.04 1.64 0.91 1rjwA1 LEU 55 HD13 -1.14 0.00 -0.13 -0.04 0.93 -0.38 1rjwA1 LEU 55 HD23 -0.34 0.01 -0.24 -0.04 0.89 0.28 1rjwA1 PRO 56 HA -0.09 0.31 0.45 -0.51 4.44 4.60 1rjwA1 PRO 56 HB2 -0.03 -0.03 -0.10 -0.04 2.28 2.08 1rjwA1 PRO 56 HB3 -0.04 0.01 0.00 -0.04 2.02 1.95 1rjwA1 PRO 56 HG2 -0.03 -0.01 0.06 -0.04 2.03 2.01 1rjwA1 PRO 56 HG3 -0.05 0.04 0.08 -0.04 2.03 2.07 1rjwA1 PRO 56 HD2 -0.03 0.02 0.19 -0.04 3.68 3.81 1rjwA1 PRO 56 HD3 -0.04 0.15 0.46 -0.04 3.65 4.18 1rjwA1 LEU 57 H -0.05 0.37 0.22 -0.55 8.37 8.36 1rjwA1 LEU 57 HA -0.03 0.08 0.74 -0.75 4.35 4.39 1rjwA1 LEU 57 HB2 -0.05 0.63 -0.23 -0.04 1.64 1.95 1rjwA1 LEU 57 HB3 -0.04 -0.11 0.06 -0.04 1.64 1.51 1rjwA1 LEU 57 HG -0.08 0.10 -0.12 -0.04 1.64 1.49 1rjwA1 LEU 57 HD13 -0.03 0.01 -0.43 -0.04 0.93 0.44 1rjwA1 LEU 57 HD23 -0.04 -0.07 -0.36 -0.04 0.89 0.37 1rjwA1 ILE 58 H -0.02 0.16 0.06 -0.55 8.25 7.90 1rjwA1 ILE 58 HA 0.02 0.35 0.93 -0.75 4.18 4.71 1rjwA1 ILE 58 HB 0.01 -0.18 0.26 -0.04 1.89 1.94 1rjwA1 ILE 58 HG12 0.03 0.10 -0.14 -0.04 1.49 1.44 1rjwA1 ILE 58 HG13 0.01 -0.08 -0.11 -0.04 1.21 0.98 1rjwA1 ILE 58 HG23 0.06 0.07 -0.16 -0.04 0.93 0.85 1rjwA1 ILE 58 HD13 0.03 0.01 -0.08 -0.04 0.88 0.81 1rjwA1 PRO 59 HA -0.11 0.26 0.55 -0.51 4.44 4.62 1rjwA1 PRO 59 HB2 -1.18 -0.07 0.05 -0.04 2.28 1.04 1rjwA1 PRO 59 HB3 -0.21 0.02 0.21 -0.04 2.02 1.99 1rjwA1 PRO 59 HG2 0.04 -0.02 0.04 -0.04 2.03 2.05 1rjwA1 PRO 59 HG3 -0.04 0.13 -0.00 -0.04 2.03 2.08 1rjwA1 PRO 59 HD2 -0.02 0.13 0.24 -0.04 3.68 3.99 1rjwA1 PRO 59 HD3 -0.00 0.46 0.42 -0.04 3.65 4.48 1rjwA1 GLY 60 H -0.19 0.15 0.15 -0.55 8.43 7.99 1rjwA1 GLY 60 HA2 -0.10 -0.02 0.41 -0.51 4.01 3.79 1rjwA1 GLY 60 HA3 -0.05 0.10 0.71 -0.51 4.01 4.26 1rjwA1 HIS 61 H -0.33 0.10 0.08 -0.55 8.41 7.71 1rjwA1 HIS 61 HA 0.18 0.33 0.78 -0.75 4.63 5.18 1rjwA1 HIS 61 HB2 0.39 -0.09 -0.01 -0.04 3.26 3.52 1rjwA1 HIS 61 HB3 0.37 0.43 -0.09 -0.04 3.20 3.86 1rjwA1 HIS 61 HD2 0.40 0.12 -0.09 -0.04 6.97 7.36 1rjwA1 HIS 61 HE1 0.07 -0.07 -0.03 -0.04 7.75 7.68 1rjwA1 GLU 62 H 0.04 0.06 -0.11 -0.55 8.60 8.05 1rjwA1 GLU 62 HA 0.15 0.26 0.67 -0.75 4.29 4.62 1rjwA1 GLU 62 HB2 0.04 0.07 0.14 -0.04 2.09 2.29 1rjwA1 GLU 62 HB3 0.10 0.10 0.13 -0.04 1.99 2.28 1rjwA1 GLU 62 HG2 0.18 0.20 -0.27 -0.04 2.34 2.41 1rjwA1 GLU 62 HG3 -0.13 -0.11 -0.28 -0.04 2.34 1.78 1rjwA1 GLY 63 H 0.03 0.27 -0.11 -0.55 8.43 8.08 1rjwA1 GLY 63 HA2 -0.03 0.25 0.94 -0.51 4.01 4.66 1rjwA1 GLY 63 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 1rjwA1 VAL 64 H -0.10 0.73 0.46 -0.55 8.24 8.78 1rjwA1 VAL 64 HA -0.18 0.28 1.11 -0.75 4.13 4.60 1rjwA1 VAL 64 HB 0.20 0.07 0.01 -0.04 2.12 2.36 1rjwA1 VAL 64 HG13 -0.37 -0.02 -0.34 -0.04 0.97 0.20 1rjwA1 VAL 64 HG23 0.08 0.01 0.04 -0.04 0.95 1.04 1rjwA1 GLY 65 H -0.01 0.73 0.31 -0.55 8.43 8.91 1rjwA1 GLY 65 HA2 -0.65 -0.03 0.59 -0.51 4.01 3.40 1rjwA1 GLY 65 HA3 -0.22 0.24 0.44 -0.51 4.01 3.95 1rjwA1 ILE 66 H -0.12 0.59 0.30 -0.55 8.25 8.46 1rjwA1 ILE 66 HA 0.07 0.36 1.05 -0.75 4.18 4.91 1rjwA1 ILE 66 HB -0.02 -0.03 0.10 -0.04 1.89 1.89 1rjwA1 ILE 66 HG12 0.09 0.00 -0.03 -0.04 1.49 1.51 1rjwA1 ILE 66 HG13 0.19 0.12 -0.11 -0.04 1.21 1.37 1rjwA1 ILE 66 HG23 0.04 0.02 -0.21 -0.04 0.93 0.74 1rjwA1 ILE 66 HD13 -0.06 -0.09 -0.23 -0.04 0.88 0.46 1rjwA1 VAL 67 H 0.03 0.62 0.18 -0.55 8.24 8.52 1rjwA1 VAL 67 HA 0.03 0.18 0.59 -0.75 4.13 4.18 1rjwA1 VAL 67 HB 0.01 -0.08 0.17 -0.04 2.12 2.18 1rjwA1 VAL 67 HG13 -0.00 -0.01 -0.36 -0.04 0.97 0.56 1rjwA1 VAL 67 HG23 -0.00 0.04 -0.13 -0.04 0.95 0.82 1rjwA1 GLU 68 H 0.06 0.59 0.40 -0.55 8.60 9.10 1rjwA1 GLU 68 HA 0.05 0.09 0.65 -0.75 4.29 4.33 1rjwA1 GLU 68 HB2 0.12 -0.00 0.04 -0.04 2.09 2.20 1rjwA1 GLU 68 HB3 0.08 -0.00 0.01 -0.04 1.99 2.03 1rjwA1 GLU 68 HG2 0.10 0.02 -0.05 -0.04 2.34 2.37 1rjwA1 GLU 68 HG3 0.38 -0.00 -0.04 -0.04 2.34 2.64 1rjwA1 GLU 69 H 0.03 0.25 0.18 -0.55 8.60 8.52 1rjwA1 GLU 69 HA 0.01 0.09 0.48 -0.75 4.29 4.11 1rjwA1 GLU 69 HB2 -0.00 0.08 0.01 -0.04 2.09 2.14 1rjwA1 GLU 69 HB3 0.00 0.16 -0.00 -0.04 1.99 2.11 1rjwA1 GLU 69 HG2 -0.00 -0.07 -0.18 -0.04 2.34 2.05 1rjwA1 GLU 69 HG3 0.00 -0.09 -0.11 -0.04 2.34 2.10 1rjwA1 VAL 70 H -0.00 0.21 0.15 -0.55 8.24 8.04 1rjwA1 VAL 70 HA -0.02 0.14 1.00 -0.75 4.13 4.50 1rjwA1 VAL 70 HB -0.03 0.03 0.05 -0.04 2.12 2.12 1rjwA1 VAL 70 HG13 -0.03 0.03 -0.27 -0.04 0.97 0.66 1rjwA1 VAL 70 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.89 1rjwA1 GLY 71 H -0.02 0.56 0.32 -0.55 8.43 8.74 1rjwA1 GLY 71 HA2 0.01 0.10 0.54 -0.51 4.01 4.16 1rjwA1 GLY 71 HA3 -0.01 0.21 0.33 -0.51 4.01 4.03 1rjwA1 PRO 72 HA 0.06 0.08 0.48 -0.51 4.44 4.55 1rjwA1 PRO 72 HB2 0.25 -0.05 0.06 -0.04 2.28 2.50 1rjwA1 PRO 72 HB3 0.12 0.06 0.11 -0.04 2.02 2.27 1rjwA1 PRO 72 HG2 0.08 0.03 0.06 -0.04 2.03 2.17 1rjwA1 PRO 72 HG3 0.06 0.10 0.07 -0.04 2.03 2.21 1rjwA1 PRO 72 HD2 0.08 -0.04 -0.27 -0.04 3.68 3.41 1rjwA1 PRO 72 HD3 0.04 0.20 0.10 -0.04 3.65 3.95 1rjwA1 GLY 73 H 0.08 0.18 0.17 -0.55 8.43 8.31 1rjwA1 GLY 73 HA2 0.12 0.03 0.35 -0.51 4.01 4.01 1rjwA1 GLY 73 HA3 0.03 0.07 0.47 -0.51 4.01 4.07 1rjwA1 VAL 74 H -0.04 0.37 -0.31 -0.55 8.24 7.72 1rjwA1 VAL 74 HA 0.00 0.07 0.79 -0.75 4.13 4.24 1rjwA1 VAL 74 HB -0.04 0.13 0.09 -0.04 2.12 2.26 1rjwA1 VAL 74 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.73 1rjwA1 VAL 74 HG23 -0.09 0.03 -0.13 -0.04 0.95 0.72 1rjwA1 THR 75 H 0.12 0.06 0.19 -0.55 8.28 8.10 1rjwA1 THR 75 HA 0.02 0.30 1.00 -0.75 4.39 4.96 1rjwA1 THR 75 HB 0.03 0.02 0.06 -0.04 4.32 4.40 1rjwA1 THR 75 HG23 0.03 0.02 -0.28 -0.04 1.22 0.95 1rjwA1 HIS 76 H 0.34 -0.00 0.12 -0.55 8.41 8.32 1rjwA1 HIS 76 HA -0.01 0.21 0.71 -0.75 4.63 4.79 1rjwA1 HIS 76 HB2 -0.02 0.04 0.13 -0.04 3.26 3.37 1rjwA1 HIS 76 HB3 -0.03 -0.02 0.07 -0.04 3.20 3.18 1rjwA1 HIS 76 HD2 -0.03 -0.00 -0.06 -0.04 6.97 6.83 1rjwA1 HIS 76 HE1 -0.07 -0.13 -0.37 -0.04 7.75 7.14 1rjwA1 LEU 77 H -0.20 0.06 -0.31 -0.55 8.37 7.38 1rjwA1 LEU 77 HA -0.18 0.20 0.85 -0.75 4.35 4.48 1rjwA1 LEU 77 HB2 -0.26 -0.07 -0.10 -0.04 1.64 1.17 1rjwA1 LEU 77 HB3 -0.17 0.03 -0.13 -0.04 1.64 1.33 1rjwA1 LEU 77 HG -1.41 -0.08 -0.30 -0.04 1.64 -0.19 1rjwA1 LEU 77 HD13 -0.15 0.02 -0.13 -0.04 0.93 0.64 1rjwA1 LEU 77 HD23 -0.18 0.07 -0.14 -0.04 0.89 0.60 1rjwA1 LYS 78 H -0.06 0.19 0.07 -0.55 8.42 8.08 1rjwA1 LYS 78 HA -0.03 0.20 0.87 -0.75 4.32 4.61 1rjwA1 LYS 78 HB2 -0.01 -0.01 -0.06 -0.04 1.87 1.75 1rjwA1 LYS 78 HB3 -0.01 0.05 0.01 -0.04 1.79 1.81 1rjwA1 LYS 78 HG2 -0.01 0.06 -0.14 -0.04 1.46 1.33 1rjwA1 LYS 78 HG3 -0.02 -0.03 -0.36 -0.04 1.46 1.00 1rjwA1 LYS 78 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.57 1rjwA1 LYS 78 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 1rjwA1 LYS 78 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.90 1rjwA1 LYS 78 HE3 -0.00 0.02 -0.09 -0.04 2.99 2.88 1rjwA1 VAL 79 H -0.01 0.13 0.08 -0.55 8.24 7.88 1rjwA1 VAL 79 HA 0.00 0.07 0.25 -0.75 4.13 3.70 1rjwA1 VAL 79 HB 0.01 -0.04 0.12 -0.04 2.12 2.16 1rjwA1 VAL 79 HG13 0.02 0.03 -0.06 -0.04 0.97 0.92 1rjwA1 VAL 79 HG23 0.00 -0.02 -0.05 -0.04 0.95 0.84 1rjwA1 GLY 80 H 0.02 0.61 0.33 -0.55 8.43 8.84 1rjwA1 GLY 80 HA2 0.03 -0.02 0.36 -0.51 4.01 3.88 1rjwA1 GLY 80 HA3 0.02 0.15 0.76 -0.51 4.01 4.43 1rjwA1 ASP 81 H 0.01 0.49 -0.04 -0.55 8.40 8.31 1rjwA1 ASP 81 HA 0.02 0.06 0.46 -0.75 4.63 4.42 1rjwA1 ASP 81 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.76 1rjwA1 ASP 81 HB3 0.01 0.03 -0.05 -0.04 2.70 2.65 1rjwA1 ARG 82 H 0.05 0.16 0.23 -0.55 8.46 8.35 1rjwA1 ARG 82 HA 0.19 0.32 0.99 -0.75 4.34 5.09 1rjwA1 ARG 82 HB2 0.02 0.03 0.24 -0.04 1.90 2.15 1rjwA1 ARG 82 HB3 0.12 0.00 0.10 -0.04 1.80 1.98 1rjwA1 ARG 82 HG2 0.21 0.01 -0.01 -0.04 1.67 1.84 1rjwA1 ARG 82 HG3 0.06 0.01 0.08 -0.04 1.67 1.78 1rjwA1 ARG 82 HD2 -0.03 -0.02 0.04 -0.04 3.22 3.17 1rjwA1 ARG 82 HD3 -0.08 0.04 0.05 -0.04 3.22 3.19 1rjwA1 VAL 83 H 0.13 0.47 0.24 -0.55 8.24 8.53 1rjwA1 VAL 83 HA 0.15 0.23 0.91 -0.75 4.13 4.67 1rjwA1 VAL 83 HB 0.10 0.00 -0.13 -0.04 2.12 2.05 1rjwA1 VAL 83 HG13 0.04 -0.01 -0.51 -0.04 0.97 0.45 1rjwA1 VAL 83 HG23 0.03 -0.01 -0.38 -0.04 0.95 0.55 1rjwA1 GLY 84 H 0.20 0.44 0.29 -0.55 8.43 8.80 1rjwA1 GLY 84 HA2 -0.34 0.26 1.02 -0.51 4.01 4.44 1rjwA1 GLY 84 HA3 -1.32 -0.01 0.25 -0.51 4.01 2.43 1rjwA1 ILE 85 H -0.18 0.57 0.12 -0.55 8.25 8.21 1rjwA1 ILE 85 HA 0.13 0.20 0.81 -0.75 4.18 4.56 1rjwA1 ILE 85 HB 0.08 -0.11 0.12 -0.04 1.89 1.94 1rjwA1 ILE 85 HG12 0.05 0.04 -0.28 -0.04 1.49 1.25 1rjwA1 ILE 85 HG13 0.00 -0.07 -0.40 -0.04 1.21 0.70 1rjwA1 ILE 85 HG23 0.18 0.04 -0.08 -0.04 0.93 1.03 1rjwA1 ILE 85 HD13 0.07 0.01 -0.26 -0.04 0.88 0.65 1rjwA1 PRO 86 HA 0.41 0.35 0.63 -0.51 4.44 5.31 1rjwA1 PRO 86 HB2 0.32 -0.14 0.16 -0.04 2.28 2.59 1rjwA1 PRO 86 HB3 0.46 0.06 0.12 -0.04 2.02 2.62 1rjwA1 PRO 86 HG2 0.23 0.09 -0.09 -0.04 2.03 2.21 1rjwA1 PRO 86 HG3 0.25 0.04 0.03 -0.04 2.03 2.31 1rjwA1 PRO 86 HD2 0.22 0.23 0.17 -0.04 3.68 4.26 1rjwA1 PRO 86 HD3 0.43 0.09 -0.08 -0.04 3.65 4.04 1rjwA1 TRP 87 H 0.50 0.20 0.23 -0.55 7.97 8.35 1rjwA1 TRP 87 HA 0.08 0.06 0.46 -0.75 4.62 4.47 1rjwA1 TRP 87 HB2 -0.19 -0.02 0.17 -0.04 3.23 3.15 1rjwA1 TRP 87 HB3 0.02 -0.02 0.18 -0.04 3.23 3.38 1rjwA1 TRP 87 HD1 -0.04 0.00 -0.13 -0.04 7.22 7.01 1rjwA1 TRP 87 HE1 -0.12 0.07 -0.09 -0.04 10.20 10.02 1rjwA1 TRP 87 HE3 -0.65 0.01 0.00 -0.04 7.59 6.92 1rjwA1 TRP 87 HZ2 -0.26 0.06 -0.06 -0.04 7.44 7.13 1rjwA1 TRP 87 HZ3 0.10 0.05 -0.15 -0.04 7.13 7.08 1rjwA1 TRP 87 HH2 -0.58 0.06 -0.07 -0.04 7.19 6.56 1rjwA1 LEU 88 H 0.24 0.08 -0.25 -0.55 8.37 7.90 1rjwA1 LEU 88 HA -0.18 0.13 0.59 -0.75 4.35 4.14 1rjwA1 LEU 88 HB2 0.14 -0.03 0.04 -0.04 1.64 1.75 1rjwA1 LEU 88 HB3 0.13 0.04 0.12 -0.04 1.64 1.89 1rjwA1 LEU 88 HG 0.06 -0.12 -0.19 -0.04 1.64 1.35 1rjwA1 LEU 88 HD13 -0.05 -0.01 -0.29 -0.04 0.93 0.54 1rjwA1 LEU 88 HD23 -0.09 0.04 -0.08 -0.04 0.89 0.72 1rjwA1 TYR 89 H -0.07 0.40 0.35 -0.55 8.29 8.42 1rjwA1 TYR 89 HA 0.01 0.08 0.34 -0.75 4.56 4.24 1rjwA1 TYR 89 HB2 -0.11 -0.11 -0.05 -0.04 3.06 2.75 1rjwA1 TYR 89 HB3 -0.16 0.18 -0.18 -0.04 2.98 2.78 1rjwA1 TYR 89 HD2 -0.03 0.02 -0.16 -0.04 7.15 6.94 1rjwA1 TYR 89 HE2 0.01 0.17 0.01 -0.04 6.85 6.99 1rjwA1 SER 90 H -0.14 0.39 0.10 -0.55 8.46 8.26 1rjwA1 SER 90 HA -1.37 0.08 0.37 -0.75 4.49 2.82 1rjwA1 SER 90 HB2 -0.24 0.01 0.13 -0.04 3.95 3.81 1rjwA1 SER 90 HB3 -0.19 0.10 -0.18 -0.04 3.93 3.62 1rjwA1 ALA 91 H -1.11 0.31 0.16 -0.55 8.40 7.22 1rjwA1 ALA 91 HA -0.13 0.18 0.59 -0.75 4.34 4.23 1rjwA1 ALA 91 HB3 -0.06 -0.01 0.00 -0.04 1.41 1.31 1rjwA1 CYS 92 H 0.02 0.02 0.07 -0.55 8.50 8.06 1rjwA1 CYS 92 HA 0.01 0.26 0.47 -0.75 4.58 4.56 1rjwA1 CYS 92 HB2 -0.07 0.13 0.08 -0.04 2.97 3.07 1rjwA1 CYS 92 HB3 -0.12 0.08 0.09 -0.04 2.97 2.98 1rjwA1 GLY 93 H 0.01 -0.05 -0.09 -0.55 8.43 7.75 1rjwA1 GLY 93 HA2 -0.07 0.00 0.24 -0.51 4.01 3.67 1rjwA1 GLY 93 HA3 -0.24 0.21 0.37 -0.51 4.01 3.84 1rjwA1 HIS 94 H -0.04 -0.28 -0.21 -0.55 8.41 7.34 1rjwA1 HIS 94 HA 0.01 0.28 0.82 -0.75 4.63 4.99 1rjwA1 HIS 94 HB2 -0.04 -0.06 -0.11 -0.04 3.26 3.01 1rjwA1 HIS 94 HB3 -0.02 0.01 0.03 -0.04 3.20 3.19 1rjwA1 HIS 94 HD2 -0.01 0.01 -0.06 -0.04 6.97 6.87 1rjwA1 HIS 94 HE1 0.01 -0.03 0.01 -0.04 7.75 7.69 1rjwA1 CYS 95 H 0.04 -0.23 0.09 -0.55 8.50 7.85 1rjwA1 CYS 95 HA 0.02 0.25 0.52 -0.75 4.58 4.62 1rjwA1 CYS 95 HB2 0.04 0.06 0.18 -0.04 2.97 3.21 1rjwA1 CYS 95 HB3 0.06 0.09 0.13 -0.04 2.97 3.21 1rjwA1 ASP 96 H -0.11 0.19 0.14 -0.55 8.40 8.07 1rjwA1 ASP 96 HA -0.05 0.17 0.34 -0.75 4.63 4.33 1rjwA1 ASP 96 HB2 -0.36 -0.04 0.11 -0.04 2.71 2.38 1rjwA1 ASP 96 HB3 -0.18 0.09 -0.03 -0.04 2.70 2.54 1rjwA1 TYR 97 H -0.24 0.05 -0.19 -0.55 8.29 7.36 1rjwA1 TYR 97 HA 0.02 0.21 0.28 -0.75 4.56 4.32 1rjwA1 TYR 97 HB2 0.04 -0.18 -0.10 -0.04 3.06 2.77 1rjwA1 TYR 97 HB3 0.02 0.26 -0.14 -0.04 2.98 3.08 1rjwA1 TYR 97 HD2 0.03 -0.08 -0.05 -0.04 7.15 7.01 1rjwA1 TYR 97 HE2 0.01 0.03 0.00 -0.04 6.85 6.86 1rjwA1 CYS 98 H 0.13 0.00 -0.35 -0.55 8.50 7.74 1rjwA1 CYS 98 HA 0.09 -0.04 0.28 -0.75 4.58 4.16 1rjwA1 CYS 98 HB2 0.03 0.05 -0.08 -0.04 2.97 2.93 1rjwA1 CYS 98 HB3 0.01 0.13 -0.08 -0.04 2.97 2.99 1rjwA1 LEU 99 H 0.03 0.37 -0.45 -0.55 8.37 7.78 1rjwA1 LEU 99 HA 0.01 0.13 0.57 -0.75 4.35 4.31 1rjwA1 LEU 99 HB2 0.01 0.04 -0.04 -0.04 1.64 1.61 1rjwA1 LEU 99 HB3 0.01 -0.00 0.03 -0.04 1.64 1.65 1rjwA1 LEU 99 HG 0.03 -0.01 -0.32 -0.04 1.64 1.29 1rjwA1 LEU 99 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.84 1rjwA1 LEU 99 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 1rjwA1 SER 100 H 0.04 0.24 -0.43 -0.55 8.46 7.77 1rjwA1 SER 100 HA 0.02 0.22 0.84 -0.75 4.49 4.81 1rjwA1 SER 100 HB2 0.03 0.00 0.15 -0.04 3.95 4.09 1rjwA1 SER 100 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.88 1rjwA1 GLY 101 H 0.03 0.21 -0.41 -0.55 8.43 7.71 1rjwA1 GLY 101 HA2 0.04 -0.06 0.31 -0.51 4.01 3.79 1rjwA1 GLY 101 HA3 0.03 0.09 0.37 -0.51 4.01 3.98 1rjwA1 GLN 102 H 0.08 0.48 -0.15 -0.55 8.47 8.34 1rjwA1 GLN 102 HA 0.04 0.18 0.77 -0.75 4.36 4.61 1rjwA1 GLN 102 HB2 0.19 -0.08 0.07 -0.04 2.15 2.29 1rjwA1 GLN 102 HB3 0.07 -0.06 0.14 -0.04 2.02 2.12 1rjwA1 GLN 102 HG2 0.05 0.07 -0.08 -0.04 2.40 2.40 1rjwA1 GLN 102 HG3 0.08 0.34 -0.38 -0.04 2.39 2.39 1rjwA1 GLN 102 HE21 0.12 -0.03 -0.05 -0.04 6.97 6.97 1rjwA1 GLN 102 HE22 0.10 0.07 -0.04 -0.04 7.69 7.77 1rjwA1 GLU 103 H 0.07 0.19 -0.10 -0.55 8.60 8.21 1rjwA1 GLU 103 HA 0.09 -0.08 0.23 -0.75 4.29 3.78 1rjwA1 GLU 103 HB2 0.14 0.05 0.01 -0.04 2.09 2.25 1rjwA1 GLU 103 HB3 0.12 0.07 0.11 -0.04 1.99 2.25 1rjwA1 GLU 103 HG2 0.08 -0.12 0.03 -0.04 2.34 2.28 1rjwA1 GLU 103 HG3 0.12 0.13 -0.09 -0.04 2.34 2.45 1rjwA1 THR 104 H 0.04 0.08 -0.45 -0.55 8.28 7.40 1rjwA1 THR 104 HA 0.05 0.09 0.31 -0.75 4.39 4.08 1rjwA1 THR 104 HB 0.05 0.09 -0.01 -0.04 4.32 4.41 1rjwA1 THR 104 HG23 0.08 -0.05 -0.23 -0.04 1.22 0.97 1rjwA1 LEU 105 H -0.06 0.49 -0.45 -0.55 8.37 7.80 1rjwA1 LEU 105 HA -0.18 0.26 0.80 -0.75 4.35 4.47 1rjwA1 LEU 105 HB2 -0.54 0.01 0.02 -0.04 1.64 1.09 1rjwA1 LEU 105 HB3 -0.76 -0.03 0.09 -0.04 1.64 0.90 1rjwA1 LEU 105 HG -0.11 -0.08 -0.12 -0.04 1.64 1.28 1rjwA1 LEU 105 HD13 -0.14 0.01 -0.01 -0.04 0.93 0.75 1rjwA1 LEU 105 HD23 -0.14 0.05 -0.14 -0.04 0.89 0.62 1rjwA1 CYS 106 H -0.01 0.37 -0.19 -0.55 8.50 8.12 1rjwA1 CYS 106 HA 0.22 -0.12 0.39 -0.75 4.58 4.32 1rjwA1 CYS 106 HB2 0.10 -0.07 0.15 -0.04 2.97 3.11 1rjwA1 CYS 106 HB3 0.03 0.21 0.16 -0.04 2.97 3.34 1rjwA1 GLU 107 H 0.19 0.04 0.24 -0.55 8.60 8.53 1rjwA1 GLU 107 HA -0.06 0.21 0.45 -0.75 4.29 4.14 1rjwA1 GLU 107 HB2 -0.11 -0.11 0.13 -0.04 2.09 1.96 1rjwA1 GLU 107 HB3 -0.19 0.07 0.11 -0.04 1.99 1.93 1rjwA1 GLU 107 HG2 -0.01 0.09 0.08 -0.04 2.34 2.46 1rjwA1 GLU 107 HG3 0.14 -0.01 0.14 -0.04 2.34 2.57 1rjwA1 HIS 108 H 0.26 -0.15 -0.32 -0.55 8.41 7.66 1rjwA1 HIS 108 HA -0.00 0.32 0.80 -0.75 4.63 5.00 1rjwA1 HIS 108 HB2 0.02 -0.19 0.05 -0.04 3.26 3.09 1rjwA1 HIS 108 HB3 0.01 0.10 0.12 -0.04 3.20 3.39 1rjwA1 HIS 108 HD2 0.03 0.08 -0.02 -0.04 6.97 7.01 1rjwA1 HIS 108 HE1 0.05 -0.02 0.01 -0.04 7.75 7.75 1rjwA1 GLN 109 H -0.01 0.35 -0.42 -0.55 8.47 7.84 1rjwA1 GLN 109 HA -0.07 0.12 0.62 -0.75 4.36 4.28 1rjwA1 GLN 109 HB2 -0.13 0.04 0.07 -0.04 2.15 2.09 1rjwA1 GLN 109 HB3 -0.06 -0.13 0.10 -0.04 2.02 1.89 1rjwA1 GLN 109 HG2 -0.06 0.14 0.01 -0.04 2.40 2.45 1rjwA1 GLN 109 HG3 -0.13 -0.07 -0.25 -0.04 2.39 1.90 1rjwA1 GLN 109 HE21 -0.01 0.46 -0.13 -0.04 6.97 7.25 1rjwA1 GLN 109 HE22 -0.05 0.26 -0.29 -0.04 7.69 7.58 1rjwA1 LYS 110 H -0.10 0.44 0.31 -0.55 8.42 8.53 1rjwA1 LYS 110 HA -0.12 0.17 0.79 -0.75 4.32 4.41 1rjwA1 LYS 110 HB2 0.09 -0.07 0.05 -0.04 1.87 1.90 1rjwA1 LYS 110 HB3 -0.14 -0.00 -0.11 -0.04 1.79 1.50 1rjwA1 LYS 110 HG2 -0.05 0.06 -0.06 -0.04 1.46 1.37 1rjwA1 LYS 110 HG3 -0.01 0.07 -0.22 -0.04 1.46 1.26 1rjwA1 LYS 110 HD2 0.07 -0.02 -0.10 -0.04 1.69 1.60 1rjwA1 LYS 110 HD3 0.05 -0.03 -0.10 -0.04 1.68 1.56 1rjwA1 LYS 110 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.90 1rjwA1 LYS 110 HE3 -0.03 0.06 -0.05 -0.04 2.99 2.92 1rjwA1 ASN 111 H -0.28 0.13 0.14 -0.55 8.53 7.98 1rjwA1 ASN 111 HA -0.53 0.32 1.29 -0.75 4.76 5.08 1rjwA1 ASN 111 HB2 -0.90 -0.12 0.09 -0.04 2.88 1.91 1rjwA1 ASN 111 HB3 -2.51 0.07 0.06 -0.04 2.79 0.37 1rjwA1 ASN 111 HD21 -0.58 0.00 -0.18 -0.04 7.03 6.23 1rjwA1 ASN 111 HD22 -1.92 0.19 -0.17 -0.04 7.74 5.80 1rjwA1 ALA 112 H -0.14 0.40 0.25 -0.55 8.40 8.36 1rjwA1 ALA 112 HA -0.06 0.08 0.36 -0.75 4.34 3.97 1rjwA1 ALA 112 HB3 0.24 0.01 0.01 -0.04 1.41 1.63 1rjwA1 GLY 113 H -0.00 0.41 -0.12 -0.55 8.43 8.17 1rjwA1 GLY 113 HA2 0.02 0.26 0.40 -0.51 4.01 4.18 1rjwA1 GLY 113 HA3 0.14 -0.22 0.26 -0.51 4.01 3.69 1rjwA1 TYR 114 H 0.05 0.20 -0.21 -0.55 8.29 7.78 1rjwA1 TYR 114 HA 0.10 0.18 0.79 -0.75 4.56 4.88 1rjwA1 TYR 114 HB2 0.21 -0.00 -0.29 -0.04 3.06 2.93 1rjwA1 TYR 114 HB3 -0.14 -0.09 0.04 -0.04 2.98 2.74 1rjwA1 TYR 114 HD2 0.27 -0.03 -0.16 -0.04 7.15 7.20 1rjwA1 TYR 114 HE2 0.23 0.05 -0.20 -0.04 6.85 6.88 1rjwA1 SER 115 H -0.01 0.35 0.26 -0.55 8.46 8.52 1rjwA1 SER 115 HA 0.03 0.16 0.89 -0.75 4.49 4.81 1rjwA1 SER 115 HB2 -0.03 0.04 0.17 -0.04 3.95 4.09 1rjwA1 SER 115 HB3 0.06 0.08 0.08 -0.04 3.93 4.11 1rjwA1 VAL 116 H -0.11 0.19 0.12 -0.55 8.24 7.89 1rjwA1 VAL 116 HA -0.14 0.16 0.62 -0.75 4.13 4.02 1rjwA1 VAL 116 HB -0.45 0.05 0.07 -0.04 2.12 1.74 1rjwA1 VAL 116 HG13 -0.33 -0.01 -0.18 -0.04 0.97 0.41 1rjwA1 VAL 116 HG23 -0.79 -0.00 -0.27 -0.04 0.95 -0.16 1rjwA1 ASP 117 H -0.10 0.12 0.13 -0.55 8.40 8.01 1rjwA1 ASP 117 HA -0.03 0.09 0.57 -0.75 4.63 4.50 1rjwA1 ASP 117 HB2 -0.01 -0.03 0.16 -0.04 2.71 2.78 1rjwA1 ASP 117 HB3 0.01 0.12 0.10 -0.04 2.70 2.89 1rjwA1 GLY 118 H -0.01 0.80 0.36 -0.55 8.43 9.03 1rjwA1 GLY 118 HA2 0.07 0.10 0.77 -0.51 4.01 4.44 1rjwA1 GLY 118 HA3 0.03 0.06 0.25 -0.51 4.01 3.85 1rjwA1 GLY 119 H 0.09 0.26 0.21 -0.55 8.43 8.45 1rjwA1 GLY 119 HA2 0.06 0.20 0.47 -0.51 4.01 4.23 1rjwA1 GLY 119 HA3 0.09 -0.14 0.31 -0.51 4.01 3.77 1rjwA1 TYR 120 H 0.18 0.52 -0.23 -0.55 8.29 8.21 1rjwA1 TYR 120 HA -0.03 0.03 0.46 -0.75 4.56 4.27 1rjwA1 TYR 120 HB2 0.02 0.15 0.10 -0.04 3.06 3.28 1rjwA1 TYR 120 HB3 -0.02 -0.10 0.27 -0.04 2.98 3.09 1rjwA1 TYR 120 HD2 -0.01 -0.00 -0.17 -0.04 7.15 6.93 1rjwA1 TYR 120 HE2 -0.02 0.03 -0.09 -0.04 6.85 6.74 1rjwA1 ALA 121 H 0.05 0.62 -0.59 -0.55 8.40 7.93 1rjwA1 ALA 121 HA 0.02 0.05 0.61 -0.75 4.34 4.26 1rjwA1 ALA 121 HB3 0.06 0.07 -0.01 -0.04 1.41 1.49 1rjwA1 GLU 122 H -0.01 0.48 0.27 -0.55 8.60 8.80 1rjwA1 GLU 122 HA -0.18 0.14 0.54 -0.75 4.29 4.03 1rjwA1 GLU 122 HB2 0.01 -0.01 0.18 -0.04 2.09 2.23 1rjwA1 GLU 122 HB3 -0.28 -0.01 0.18 -0.04 1.99 1.84 1rjwA1 GLU 122 HG2 -0.09 0.15 0.19 -0.04 2.34 2.55 1rjwA1 GLU 122 HG3 -0.03 0.04 0.20 -0.04 2.34 2.51 1rjwA1 TYR 123 H 0.07 0.18 -0.14 -0.55 8.29 7.85 1rjwA1 TYR 123 HA -0.01 0.33 0.99 -0.75 4.56 5.12 1rjwA1 TYR 123 HB2 0.00 -0.01 0.00 -0.04 3.06 3.02 1rjwA1 TYR 123 HB3 0.01 -0.03 -0.06 -0.04 2.98 2.86 1rjwA1 TYR 123 HD2 -0.01 -0.04 -0.18 -0.04 7.15 6.89 1rjwA1 TYR 123 HE2 -0.01 -0.04 -0.05 -0.04 6.85 6.71 1rjwA1 CYS 124 H 0.16 0.36 0.22 -0.55 8.50 8.69 1rjwA1 CYS 124 HA 0.10 0.13 0.69 -0.75 4.58 4.74 1rjwA1 CYS 124 HB2 0.07 0.11 -0.30 -0.04 2.97 2.80 1rjwA1 CYS 124 HB3 0.07 -0.11 -0.11 -0.04 2.97 2.78 1rjwA1 ARG 125 H 0.10 0.16 0.11 -0.55 8.46 8.28 1rjwA1 ARG 125 HA 0.09 0.15 0.70 -0.75 4.34 4.52 1rjwA1 ARG 125 HB2 0.07 -0.01 -0.01 -0.04 1.90 1.91 1rjwA1 ARG 125 HB3 0.11 -0.02 0.08 -0.04 1.80 1.93 1rjwA1 ARG 125 HG2 0.13 -0.02 -0.16 -0.04 1.67 1.58 1rjwA1 ARG 125 HG3 0.07 -0.03 -0.06 -0.04 1.67 1.61 1rjwA1 ARG 125 HD2 0.07 -0.13 0.00 -0.04 3.22 3.13 1rjwA1 ARG 125 HD3 0.05 0.48 0.07 -0.04 3.22 3.78 1rjwA1 ALA 126 H 0.08 0.51 0.33 -0.55 8.40 8.77 1rjwA1 ALA 126 HA 0.10 0.17 0.71 -0.75 4.34 4.56 1rjwA1 ALA 126 HB3 0.01 0.02 -0.19 -0.04 1.41 1.21 1rjwA1 ALA 127 H -0.72 0.27 0.13 -0.55 8.40 7.54 1rjwA1 ALA 127 HA -0.05 0.16 0.73 -0.75 4.34 4.42 1rjwA1 ALA 127 HB3 -0.14 0.06 0.18 -0.04 1.41 1.48 1rjwA1 ALA 128 H -0.02 0.60 0.39 -0.55 8.40 8.83 1rjwA1 ALA 128 HA 0.01 0.03 0.25 -0.75 4.34 3.88 1rjwA1 ALA 128 HB3 0.03 -0.01 -0.11 -0.04 1.41 1.28 1rjwA1 ASP 129 H 0.01 0.14 -0.09 -0.55 8.40 7.91 1rjwA1 ASP 129 HA -0.16 0.07 0.45 -0.75 4.63 4.23 1rjwA1 ASP 129 HB2 -0.19 -0.00 0.05 -0.04 2.71 2.53 1rjwA1 ASP 129 HB3 -0.51 0.00 0.08 -0.04 2.70 2.23 1rjwA1 TYR 130 H 0.08 0.30 -0.39 -0.55 8.29 7.72 1rjwA1 TYR 130 HA 0.01 0.18 1.08 -0.75 4.56 5.07 1rjwA1 TYR 130 HB2 -0.14 0.24 0.13 -0.04 3.06 3.25 1rjwA1 TYR 130 HB3 -0.03 0.11 0.07 -0.04 2.98 3.09 1rjwA1 TYR 130 HD2 -0.04 0.02 -0.02 -0.04 7.15 7.07 1rjwA1 TYR 130 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.75 1rjwA1 VAL 131 H 0.06 0.19 -0.07 -0.55 8.24 7.87 1rjwA1 VAL 131 HA 0.13 0.17 0.68 -0.75 4.13 4.36 1rjwA1 VAL 131 HB 0.08 0.00 -0.01 -0.04 2.12 2.15 1rjwA1 VAL 131 HG13 0.02 0.03 -0.16 -0.04 0.97 0.81 1rjwA1 VAL 131 HG23 0.04 0.03 -0.19 -0.04 0.95 0.79 1rjwA1 VAL 132 H 0.27 0.42 0.28 -0.55 8.24 8.66 1rjwA1 VAL 132 HA 0.11 0.16 0.93 -0.75 4.13 4.58 1rjwA1 VAL 132 HB 0.26 -0.06 0.04 -0.04 2.12 2.32 1rjwA1 VAL 132 HG13 0.01 0.04 -0.12 -0.04 0.97 0.86 1rjwA1 VAL 132 HG23 0.10 0.02 -0.17 -0.04 0.95 0.87 1rjwA1 LYS 133 H 0.08 0.12 0.10 -0.55 8.42 8.17 1rjwA1 LYS 133 HA 0.10 0.17 0.58 -0.75 4.32 4.42 1rjwA1 LYS 133 HB2 0.04 -0.05 0.07 -0.04 1.87 1.90 1rjwA1 LYS 133 HB3 0.04 0.06 -0.02 -0.04 1.79 1.84 1rjwA1 LYS 133 HG2 0.03 0.01 -0.01 -0.04 1.46 1.45 1rjwA1 LYS 133 HG3 0.05 -0.02 0.01 -0.04 1.46 1.45 1rjwA1 LYS 133 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 1rjwA1 LYS 133 HD3 0.02 -0.00 0.00 -0.04 1.68 1.66 1rjwA1 LYS 133 HE2 0.02 0.03 0.02 -0.04 2.99 3.01 1rjwA1 LYS 133 HE3 0.02 0.00 0.04 -0.04 2.99 3.01 1rjwA1 ILE 134 H 0.09 0.65 0.29 -0.55 8.25 8.73 1rjwA1 ILE 134 HA 0.11 0.15 0.77 -0.75 4.18 4.46 1rjwA1 ILE 134 HB 0.04 -0.02 -0.02 -0.04 1.89 1.85 1rjwA1 ILE 134 HG12 0.44 0.00 -0.23 -0.04 1.49 1.66 1rjwA1 ILE 134 HG13 0.26 -0.00 -0.29 -0.04 1.21 1.14 1rjwA1 ILE 134 HG23 0.02 0.04 -0.19 -0.04 0.93 0.75 1rjwA1 ILE 134 HD13 0.19 -0.02 -0.25 -0.04 0.88 0.76 1rjwA1 PRO 135 HA -0.02 -0.01 0.38 -0.51 4.44 4.29 1rjwA1 PRO 135 HB2 -0.02 -0.01 -0.02 -0.04 2.28 2.19 1rjwA1 PRO 135 HB3 -0.03 0.02 0.03 -0.04 2.02 2.01 1rjwA1 PRO 135 HG2 -0.02 0.10 -0.16 -0.04 2.03 1.91 1rjwA1 PRO 135 HG3 -0.02 0.05 -0.03 -0.04 2.03 1.99 1rjwA1 PRO 135 HD2 0.02 0.06 0.13 -0.04 3.68 3.85 1rjwA1 PRO 135 HD3 0.02 0.29 0.17 -0.04 3.65 4.09 1rjwA1 ASP 136 H -0.03 0.10 0.17 -0.55 8.40 8.10 1rjwA1 ASP 136 HA -0.06 0.13 0.40 -0.75 4.63 4.36 1rjwA1 ASP 136 HB2 -0.03 -0.03 0.12 -0.04 2.71 2.73 1rjwA1 ASP 136 HB3 -0.03 0.02 0.05 -0.04 2.70 2.69 1rjwA1 ASN 137 H -0.04 0.06 -0.22 -0.55 8.53 7.79 1rjwA1 ASN 137 HA -0.05 0.16 0.64 -0.75 4.76 4.76 1rjwA1 ASN 137 HB2 -0.03 0.01 0.17 -0.04 2.88 2.99 1rjwA1 ASN 137 HB3 -0.03 -0.05 0.05 -0.04 2.79 2.72 1rjwA1 ASN 137 HD21 -0.02 0.65 0.18 -0.04 7.03 7.79 1rjwA1 ASN 137 HD22 -0.02 -0.09 0.09 -0.04 7.74 7.68 1rjwA1 LEU 138 H -0.07 0.51 -0.59 -0.55 8.37 7.68 1rjwA1 LEU 138 HA -0.03 0.13 0.86 -0.75 4.35 4.55 1rjwA1 LEU 138 HB2 -0.02 -0.06 -0.15 -0.04 1.64 1.37 1rjwA1 LEU 138 HB3 -0.04 0.03 -0.06 -0.04 1.64 1.53 1rjwA1 LEU 138 HG 0.01 -0.06 -0.19 -0.04 1.64 1.37 1rjwA1 LEU 138 HD13 -0.00 0.01 -0.18 -0.04 0.93 0.72 1rjwA1 LEU 138 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.80 1rjwA1 SER 139 H -0.04 0.14 0.07 -0.55 8.46 8.09 1rjwA1 SER 139 HA -0.18 0.20 0.51 -0.75 4.49 4.27 1rjwA1 SER 139 HB2 0.00 -0.03 0.09 -0.04 3.95 3.97 1rjwA1 SER 139 HB3 -0.02 0.14 0.07 -0.04 3.93 4.08 1rjwA1 PHE 140 H -0.15 0.22 0.13 -0.55 8.34 7.99 1rjwA1 PHE 140 HA 0.03 0.12 0.29 -0.75 4.62 4.31 1rjwA1 PHE 140 HB2 -0.01 -0.03 0.06 -0.04 3.15 3.13 1rjwA1 PHE 140 HB3 -0.02 0.01 -0.08 -0.04 3.06 2.93 1rjwA1 PHE 140 HD2 -0.01 -0.04 -0.03 -0.04 7.28 7.16 1rjwA1 PHE 140 HE2 -0.01 0.08 0.00 -0.04 7.38 7.41 1rjwA1 PHE 140 HZ -0.01 0.06 -0.09 -0.04 7.32 7.24 1rjwA1 GLU 141 H 0.14 0.09 -0.25 -0.55 8.60 8.04 1rjwA1 GLU 141 HA 0.08 0.06 0.29 -0.75 4.29 3.97 1rjwA1 GLU 141 HB2 0.05 -0.02 -0.02 -0.04 2.09 2.06 1rjwA1 GLU 141 HB3 0.04 0.05 -0.10 -0.04 1.99 1.94 1rjwA1 GLU 141 HG2 0.04 0.05 -0.04 -0.04 2.34 2.35 1rjwA1 GLU 141 HG3 0.04 0.02 -0.06 -0.04 2.34 2.31 1rjwA1 GLU 142 H 0.05 0.11 -0.32 -0.55 8.60 7.90 1rjwA1 GLU 142 HA 0.06 0.07 0.43 -0.75 4.29 4.10 1rjwA1 GLU 142 HB2 0.03 0.08 0.03 -0.04 2.09 2.19 1rjwA1 GLU 142 HB3 0.03 0.04 0.02 -0.04 1.99 2.04 1rjwA1 GLU 142 HG2 0.03 0.05 0.01 -0.04 2.34 2.38 1rjwA1 GLU 142 HG3 0.02 -0.14 0.02 -0.04 2.34 2.20 1rjwA1 ALA 143 H 0.09 0.48 -0.23 -0.55 8.40 8.20 1rjwA1 ALA 143 HA 0.15 0.05 0.38 -0.75 4.34 4.17 1rjwA1 ALA 143 HB3 0.21 0.01 -0.09 -0.04 1.41 1.50 1rjwA1 ALA 144 H 0.15 0.57 -0.16 -0.55 8.40 8.41 1rjwA1 ALA 144 HA 0.13 0.02 0.21 -0.75 4.34 3.95 1rjwA1 ALA 144 HB3 0.07 0.01 -0.01 -0.04 1.41 1.45 1rjwA1 PRO 145 HA 0.14 -0.05 0.42 -0.51 4.44 4.44 1rjwA1 PRO 145 HB2 0.11 -0.02 -0.05 -0.04 2.28 2.28 1rjwA1 PRO 145 HB3 0.10 -0.01 0.01 -0.04 2.02 2.07 1rjwA1 PRO 145 HG2 0.11 0.19 -0.08 -0.04 2.03 2.20 1rjwA1 PRO 145 HG3 0.09 0.04 -0.05 -0.04 2.03 2.07 1rjwA1 PRO 145 HD2 0.12 0.14 -0.56 -0.04 3.68 3.35 1rjwA1 PRO 145 HD3 0.09 0.08 -0.01 -0.04 3.65 3.77 1rjwA1 ILE 146 H 0.20 0.57 -0.46 -0.55 8.25 8.01 1rjwA1 ILE 146 HA 0.13 -0.12 0.49 -0.75 4.18 3.92 1rjwA1 ILE 146 HB 0.09 0.21 0.03 -0.04 1.89 2.18 1rjwA1 ILE 146 HG12 0.12 0.19 0.05 -0.04 1.49 1.81 1rjwA1 ILE 146 HG13 0.09 0.03 -0.03 -0.04 1.21 1.25 1rjwA1 ILE 146 HG23 0.05 -0.02 -0.22 -0.04 0.93 0.70 1rjwA1 ILE 146 HD13 0.11 -0.03 -0.13 -0.04 0.88 0.79 1rjwA1 PHE 147 H 0.45 0.51 -0.14 -0.55 8.34 8.61 1rjwA1 PHE 147 HA 0.12 0.06 0.31 -0.75 4.62 4.35 1rjwA1 PHE 147 HB2 0.12 0.18 0.10 -0.04 3.15 3.52 1rjwA1 PHE 147 HB3 0.16 0.00 0.03 -0.04 3.06 3.22 1rjwA1 PHE 147 HD2 0.12 0.11 -0.16 -0.04 7.28 7.30 1rjwA1 PHE 147 HE2 0.09 0.02 -0.16 -0.04 7.38 7.29 1rjwA1 PHE 147 HZ 0.08 0.17 -0.18 -0.04 7.32 7.35 1rjwA1 CYS 148 H 0.21 0.11 -0.58 -0.55 8.50 7.69 1rjwA1 CYS 148 HA 0.19 0.21 0.85 -0.75 4.58 5.08 1rjwA1 CYS 148 HB2 0.37 0.12 -0.10 -0.04 2.97 3.32 1rjwA1 CYS 148 HB3 0.20 -0.09 0.05 -0.04 2.97 3.10 1rjwA1 ALA 149 H 0.14 0.22 0.15 -0.55 8.40 8.36 1rjwA1 ALA 149 HA 0.08 0.03 0.47 -0.75 4.34 4.18 1rjwA1 ALA 149 HB3 0.10 0.04 0.10 -0.04 1.41 1.61 1rjwA1 GLY 150 H 0.11 0.38 0.12 -0.55 8.43 8.50 1rjwA1 GLY 150 HA2 0.20 0.05 0.32 -0.51 4.01 4.07 1rjwA1 GLY 150 HA3 0.16 0.07 0.31 -0.51 4.01 4.04 1rjwA1 VAL 151 H 0.04 0.56 -0.14 -0.55 8.24 8.14 1rjwA1 VAL 151 HA -0.02 0.05 0.27 -0.75 4.13 3.68 1rjwA1 VAL 151 HB -0.02 0.07 -0.04 -0.04 2.12 2.09 1rjwA1 VAL 151 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.75 1rjwA1 VAL 151 HG23 0.05 0.03 -0.37 -0.04 0.95 0.62 1rjwA1 THR 152 H 0.03 0.41 -0.42 -0.55 8.28 7.74 1rjwA1 THR 152 HA -0.01 0.15 0.31 -0.75 4.39 4.08 1rjwA1 THR 152 HB 0.03 0.10 0.23 -0.04 4.32 4.64 1rjwA1 THR 152 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1rjwA1 THR 153 H -0.01 0.51 -0.12 -0.55 8.28 8.12 1rjwA1 THR 153 HA -0.02 0.04 0.43 -0.75 4.39 4.09 1rjwA1 THR 153 HB 0.05 -0.05 -0.02 -0.04 4.32 4.25 1rjwA1 THR 153 HG23 0.04 0.05 -0.00 -0.04 1.22 1.27 1rjwA1 TYR 154 H -0.20 0.53 -0.17 -0.55 8.29 7.89 1rjwA1 TYR 154 HA -0.42 0.05 0.35 -0.75 4.56 3.79 1rjwA1 TYR 154 HB2 -1.48 0.01 0.03 -0.04 3.06 1.58 1rjwA1 TYR 154 HB3 -0.44 0.05 0.11 -0.04 2.98 2.66 1rjwA1 TYR 154 HD2 -0.25 -0.00 -0.07 -0.04 7.15 6.78 1rjwA1 TYR 154 HE2 -0.01 0.00 -0.07 -0.04 6.85 6.73 1rjwA1 LYS 155 H -0.12 0.67 -0.14 -0.55 8.42 8.28 1rjwA1 LYS 155 HA -0.36 -0.00 0.43 -0.75 4.32 3.63 1rjwA1 LYS 155 HB2 -0.07 -0.11 0.10 -0.04 1.87 1.75 1rjwA1 LYS 155 HB3 -0.07 0.21 0.09 -0.04 1.79 1.98 1rjwA1 LYS 155 HG2 -0.04 0.01 0.04 -0.04 1.46 1.42 1rjwA1 LYS 155 HG3 -0.07 -0.00 -0.22 -0.04 1.46 1.12 1rjwA1 LYS 155 HD2 -0.14 -0.02 0.09 -0.04 1.69 1.58 1rjwA1 LYS 155 HD3 -0.10 -0.09 0.06 -0.04 1.68 1.51 1rjwA1 LYS 155 HE2 -0.05 0.05 -0.02 -0.04 2.99 2.94 1rjwA1 LYS 155 HE3 -0.05 0.03 0.01 -0.04 2.99 2.94 1rjwA1 ALA 156 H -0.10 0.49 -0.27 -0.55 8.40 7.97 1rjwA1 ALA 156 HA -0.06 0.01 0.32 -0.75 4.34 3.85 1rjwA1 ALA 156 HB3 -0.03 0.03 0.01 -0.04 1.41 1.37 1rjwA1 LEU 157 H -0.13 0.46 -0.39 -0.55 8.37 7.76 1rjwA1 LEU 157 HA -0.04 -0.01 0.40 -0.75 4.35 3.95 1rjwA1 LEU 157 HB2 -0.12 0.16 0.06 -0.04 1.64 1.70 1rjwA1 LEU 157 HB3 -0.05 0.01 -0.08 -0.04 1.64 1.48 1rjwA1 LEU 157 HG -0.02 0.01 -0.04 -0.04 1.64 1.55 1rjwA1 LEU 157 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 1rjwA1 LEU 157 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 1rjwA1 LYS 158 H -0.26 0.35 -0.21 -0.55 8.42 7.74 1rjwA1 LYS 158 HA -0.13 0.10 0.45 -0.75 4.32 3.98 1rjwA1 LYS 158 HB2 -0.29 0.04 0.19 -0.04 1.87 1.77 1rjwA1 LYS 158 HB3 -0.16 -0.05 -0.01 -0.04 1.79 1.53 1rjwA1 LYS 158 HG2 -0.19 0.01 -0.00 -0.04 1.46 1.24 1rjwA1 LYS 158 HG3 -0.50 0.08 -0.02 -0.04 1.46 0.98 1rjwA1 LYS 158 HD2 -0.46 -0.01 -0.07 -0.04 1.69 1.11 1rjwA1 LYS 158 HD3 -0.89 -0.05 -0.10 -0.04 1.68 0.60 1rjwA1 LYS 158 HE2 -0.15 0.03 -0.02 -0.04 2.99 2.81 1rjwA1 LYS 158 HE3 -0.07 0.02 -0.03 -0.04 2.99 2.87 1rjwA1 VAL 159 H -0.11 0.57 -0.19 -0.55 8.24 7.96 1rjwA1 VAL 159 HA -0.05 0.01 0.30 -0.75 4.13 3.63 1rjwA1 VAL 159 HB -0.05 0.10 0.04 -0.04 2.12 2.18 1rjwA1 VAL 159 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.73 1rjwA1 VAL 159 HG23 -0.06 0.04 -0.03 -0.04 0.95 0.86 1rjwA1 THR 160 H -0.04 0.27 -0.51 -0.55 8.28 7.45 1rjwA1 THR 160 HA -0.00 -0.02 0.30 -0.75 4.39 3.91 1rjwA1 THR 160 HB 0.02 -0.05 0.01 -0.04 4.32 4.26 1rjwA1 THR 160 HG23 0.01 0.04 -0.03 -0.04 1.22 1.20 1rjwA1 GLY 161 H -0.03 0.37 -0.39 -0.55 8.43 7.83 1rjwA1 GLY 161 HA2 -0.02 0.03 0.23 -0.51 4.01 3.74 1rjwA1 GLY 161 HA3 -0.01 0.07 0.45 -0.51 4.01 4.01 1rjwA1 ALA 162 H -0.02 0.02 -0.33 -0.55 8.40 7.52 1rjwA1 ALA 162 HA -0.03 0.04 0.36 -0.75 4.34 3.95 1rjwA1 ALA 162 HB3 -0.01 -0.01 -0.11 -0.04 1.41 1.24 1rjwA1 LYS 163 H -0.09 0.06 0.16 -0.55 8.42 7.99 1rjwA1 LYS 163 HA -0.04 0.23 0.83 -0.75 4.32 4.57 1rjwA1 LYS 163 HB2 -0.04 0.02 0.13 -0.04 1.87 1.93 1rjwA1 LYS 163 HB3 -0.04 0.02 0.03 -0.04 1.79 1.77 1rjwA1 LYS 163 HG2 -0.08 -0.05 0.09 -0.04 1.46 1.38 1rjwA1 LYS 163 HG3 -0.09 0.09 -0.14 -0.04 1.46 1.28 1rjwA1 LYS 163 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 1rjwA1 LYS 163 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.62 1rjwA1 LYS 163 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 1rjwA1 LYS 163 HE3 -0.04 0.05 -0.02 -0.04 2.99 2.94 1rjwA1 PRO 164 HA -0.08 0.20 0.35 -0.51 4.44 4.40 1rjwA1 PRO 164 HB2 -0.04 -0.07 0.11 -0.04 2.28 2.23 1rjwA1 PRO 164 HB3 -0.04 0.02 0.16 -0.04 2.02 2.12 1rjwA1 PRO 164 HG2 -0.01 -0.06 0.09 -0.04 2.03 2.01 1rjwA1 PRO 164 HG3 -0.02 0.26 0.12 -0.04 2.03 2.35 1rjwA1 PRO 164 HD2 -0.03 0.02 0.19 -0.04 3.68 3.82 1rjwA1 PRO 164 HD3 -0.02 0.12 0.23 -0.04 3.65 3.94 1rjwA1 GLY 165 H -0.15 0.73 0.42 -0.55 8.43 8.89 1rjwA1 GLY 165 HA2 -0.15 -0.05 0.41 -0.51 4.01 3.71 1rjwA1 GLY 165 HA3 -0.09 0.09 0.77 -0.51 4.01 4.27 1rjwA1 GLU 166 H -0.18 0.58 -0.09 -0.55 8.60 8.35 1rjwA1 GLU 166 HA -0.21 0.14 0.72 -0.75 4.29 4.18 1rjwA1 GLU 166 HB2 -0.24 0.04 0.05 -0.04 2.09 1.89 1rjwA1 GLU 166 HB3 -0.86 -0.08 0.15 -0.04 1.99 1.16 1rjwA1 GLU 166 HG2 -0.50 0.01 -0.04 -0.04 2.34 1.77 1rjwA1 GLU 166 HG3 -0.23 0.15 -0.10 -0.04 2.34 2.12 1rjwA1 TRP 167 H 0.69 0.14 0.23 -0.55 7.97 8.49 1rjwA1 TRP 167 HA 0.07 0.37 1.13 -0.75 4.62 5.42 1rjwA1 TRP 167 HB2 0.20 -0.00 0.17 -0.04 3.23 3.56 1rjwA1 TRP 167 HB3 0.10 -0.04 -0.07 -0.04 3.23 3.17 1rjwA1 TRP 167 HD1 0.17 0.03 0.03 -0.04 7.22 7.41 1rjwA1 TRP 167 HE1 0.04 0.03 -0.01 -0.04 10.20 10.22 1rjwA1 TRP 167 HE3 0.06 0.00 -0.36 -0.04 7.59 7.25 1rjwA1 TRP 167 HZ2 0.02 0.02 -0.05 -0.04 7.44 7.39 1rjwA1 TRP 167 HZ3 0.05 0.03 -0.30 -0.04 7.13 6.87 1rjwA1 TRP 167 HH2 0.03 0.01 -0.11 -0.04 7.19 7.08 1rjwA1 VAL 168 H 0.21 0.65 0.36 -0.55 8.24 8.91 1rjwA1 VAL 168 HA 0.18 0.30 1.08 -0.75 4.13 4.94 1rjwA1 VAL 168 HB 0.09 -0.03 -0.12 -0.04 2.12 2.02 1rjwA1 VAL 168 HG13 0.06 0.01 -0.25 -0.04 0.97 0.75 1rjwA1 VAL 168 HG23 0.05 -0.00 -0.16 -0.04 0.95 0.80 1rjwA1 ALA 169 H 0.16 0.60 0.44 -0.55 8.40 9.05 1rjwA1 ALA 169 HA 0.13 0.24 1.03 -0.75 4.34 4.98 1rjwA1 ALA 169 HB3 0.18 -0.02 0.05 -0.04 1.41 1.58 1rjwA1 ILE 170 H 0.04 0.65 0.30 -0.55 8.25 8.69 1rjwA1 ILE 170 HA 0.12 0.21 1.01 -0.75 4.18 4.77 1rjwA1 ILE 170 HB 0.03 -0.10 0.14 -0.04 1.89 1.92 1rjwA1 ILE 170 HG12 0.07 0.03 -0.21 -0.04 1.49 1.34 1rjwA1 ILE 170 HG13 0.05 -0.00 -0.18 -0.04 1.21 1.04 1rjwA1 ILE 170 HG23 0.07 0.02 -0.10 -0.04 0.93 0.88 1rjwA1 ILE 170 HD13 0.07 0.03 -0.23 -0.04 0.88 0.71 1rjwA1 TYR 171 H 0.29 0.71 0.32 -0.55 8.29 9.05 1rjwA1 TYR 171 HA 0.03 0.12 0.91 -0.75 4.56 4.87 1rjwA1 TYR 171 HB2 0.05 0.04 0.24 -0.04 3.06 3.34 1rjwA1 TYR 171 HB3 0.04 -0.08 0.05 -0.04 2.98 2.96 1rjwA1 TYR 171 HD2 0.03 -0.00 -0.12 -0.04 7.15 7.02 1rjwA1 TYR 171 HE2 0.02 0.01 -0.09 -0.04 6.85 6.75 1rjwA1 GLY 172 H -0.01 0.86 0.39 -0.55 8.43 9.13 1rjwA1 GLY 172 HA2 0.04 -0.07 0.53 -0.51 4.01 4.00 1rjwA1 GLY 172 HA3 0.08 0.03 0.75 -0.51 4.01 4.35 1rjwA1 ILE 173 H 0.03 0.12 0.07 -0.55 8.25 7.92 1rjwA1 ILE 173 HA 0.08 0.14 0.81 -0.75 4.18 4.45 1rjwA1 ILE 173 HB 0.02 -0.07 0.12 -0.04 1.89 1.92 1rjwA1 ILE 173 HG12 -0.00 -0.07 -0.24 -0.04 1.49 1.14 1rjwA1 ILE 173 HG13 0.01 0.06 -0.16 -0.04 1.21 1.07 1rjwA1 ILE 173 HG23 0.07 0.05 -0.06 -0.04 0.93 0.95 1rjwA1 ILE 173 HD13 0.03 0.06 -0.27 -0.04 0.88 0.66 1rjwA1 GLY 174 H 0.10 0.08 -0.26 -0.55 8.43 7.80 1rjwA1 GLY 174 HA2 0.06 0.32 0.90 -0.51 4.01 4.77 1rjwA1 GLY 174 HA3 0.08 0.02 0.38 -0.51 4.01 3.99 1rjwA1 GLY 175 H 0.13 0.21 0.17 -0.55 8.43 8.39 1rjwA1 GLY 175 HA2 0.24 0.11 0.30 -0.51 4.01 4.15 1rjwA1 GLY 175 HA3 0.17 0.08 0.35 -0.51 4.01 4.10 1rjwA1 LEU 176 H 0.12 0.02 -0.09 -0.55 8.37 7.87 1rjwA1 LEU 176 HA 0.06 0.19 0.68 -0.75 4.35 4.53 1rjwA1 LEU 176 HB2 0.07 -0.06 0.12 -0.04 1.64 1.74 1rjwA1 LEU 176 HB3 0.06 0.09 -0.03 -0.04 1.64 1.71 1rjwA1 LEU 176 HG 0.07 0.08 0.08 -0.04 1.64 1.83 1rjwA1 LEU 176 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.91 1rjwA1 LEU 176 HD23 0.04 0.03 0.02 -0.04 0.89 0.94 1rjwA1 GLY 177 H 0.10 -0.10 -0.11 -0.55 8.43 7.77 1rjwA1 GLY 177 HA2 0.07 0.09 0.35 -0.51 4.01 4.02 1rjwA1 GLY 177 HA3 0.09 0.20 0.49 -0.51 4.01 4.28 1rjwA1 HIS 178 H 0.28 0.49 -0.27 -0.55 8.41 8.36 1rjwA1 HIS 178 HA 0.02 0.05 0.34 -0.75 4.63 4.28 1rjwA1 HIS 178 HB2 0.02 0.04 0.02 -0.04 3.26 3.30 1rjwA1 HIS 178 HB3 0.03 0.01 -0.04 -0.04 3.20 3.15 1rjwA1 HIS 178 HD2 0.01 0.11 -0.07 -0.04 6.97 6.98 1rjwA1 HIS 178 HE1 0.05 -0.02 0.06 -0.04 7.75 7.79 1rjwA1 VAL 179 H -0.28 0.22 -0.50 -0.55 8.24 7.13 1rjwA1 VAL 179 HA -0.23 0.13 0.52 -0.75 4.13 3.80 1rjwA1 VAL 179 HB -0.08 0.14 0.08 -0.04 2.12 2.21 1rjwA1 VAL 179 HG13 0.14 -0.02 -0.16 -0.04 0.97 0.88 1rjwA1 VAL 179 HG23 -0.50 -0.00 -0.07 -0.04 0.95 0.34 1rjwA1 ALA 180 H 0.02 0.42 -0.04 -0.55 8.40 8.26 1rjwA1 ALA 180 HA 0.15 0.02 0.32 -0.75 4.34 4.07 1rjwA1 ALA 180 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 1rjwA1 VAL 181 H 0.03 0.48 -0.20 -0.55 8.24 8.00 1rjwA1 VAL 181 HA 0.03 -0.02 0.22 -0.75 4.13 3.60 1rjwA1 VAL 181 HB 0.03 0.17 0.02 -0.04 2.12 2.29 1rjwA1 VAL 181 HG13 0.02 0.03 -0.29 -0.04 0.97 0.69 1rjwA1 VAL 181 HG23 0.04 0.01 -0.03 -0.04 0.95 0.93 1rjwA1 GLN 182 H -0.04 0.17 -0.47 -0.55 8.47 7.59 1rjwA1 GLN 182 HA -0.07 0.18 0.47 -0.75 4.36 4.19 1rjwA1 GLN 182 HB2 -0.22 -0.00 0.15 -0.04 2.15 2.04 1rjwA1 GLN 182 HB3 -0.18 0.18 0.17 -0.04 2.02 2.15 1rjwA1 GLN 182 HG2 -0.04 0.16 0.13 -0.04 2.40 2.60 1rjwA1 GLN 182 HG3 -0.04 0.09 0.16 -0.04 2.39 2.55 1rjwA1 GLN 182 HE21 -0.00 0.33 0.09 -0.04 6.97 7.35 1rjwA1 GLN 182 HE22 -0.06 0.31 -0.01 -0.04 7.69 7.89 1rjwA1 TYR 183 H -0.01 0.42 -0.09 -0.55 8.29 8.06 1rjwA1 TYR 183 HA -0.24 0.04 0.38 -0.75 4.56 3.99 1rjwA1 TYR 183 HB2 -0.04 0.04 0.06 -0.04 3.06 3.08 1rjwA1 TYR 183 HB3 -0.04 0.01 -0.11 -0.04 2.98 2.79 1rjwA1 TYR 183 HD2 -0.31 0.04 -0.11 -0.04 7.15 6.72 1rjwA1 TYR 183 HE2 -0.13 -0.06 -0.02 -0.04 6.85 6.60 1rjwA1 ALA 184 H 0.05 0.60 -0.21 -0.55 8.40 8.30 1rjwA1 ALA 184 HA -0.01 0.03 0.25 -0.75 4.34 3.85 1rjwA1 ALA 184 HB3 0.00 0.02 -0.09 -0.04 1.41 1.30 1rjwA1 LYS 185 H -0.04 0.42 -0.26 -0.55 8.42 7.99 1rjwA1 LYS 185 HA -0.07 0.18 0.49 -0.75 4.32 4.17 1rjwA1 LYS 185 HB2 -0.05 0.12 0.16 -0.04 1.87 2.06 1rjwA1 LYS 185 HB3 -0.05 -0.05 0.08 -0.04 1.79 1.73 1rjwA1 LYS 185 HG2 -0.03 0.23 0.05 -0.04 1.46 1.66 1rjwA1 LYS 185 HG3 -0.03 0.01 0.04 -0.04 1.46 1.44 1rjwA1 LYS 185 HD2 -0.08 0.07 -0.05 -0.04 1.69 1.59 1rjwA1 LYS 185 HD3 -0.05 -0.11 -0.03 -0.04 1.68 1.45 1rjwA1 LYS 185 HE2 -0.05 0.06 0.09 -0.04 2.99 3.06 1rjwA1 LYS 185 HE3 -0.07 -0.05 0.10 -0.04 2.99 2.93 1rjwA1 ALA 186 H -0.09 0.46 -0.22 -0.55 8.40 8.01 1rjwA1 ALA 186 HA 0.00 0.02 0.47 -0.75 4.34 4.08 1rjwA1 ALA 186 HB3 -0.14 0.01 0.10 -0.04 1.41 1.34 1rjwA1 MET 187 H -0.06 0.29 -0.62 -0.55 8.47 7.54 1rjwA1 MET 187 HA 0.04 0.09 0.72 -0.75 4.52 4.61 1rjwA1 MET 187 HB2 -0.03 0.05 0.04 -0.04 2.15 2.17 1rjwA1 MET 187 HB3 -0.01 -0.03 0.08 -0.04 2.03 2.03 1rjwA1 MET 187 HG2 0.05 -0.06 -0.08 -0.04 2.63 2.50 1rjwA1 MET 187 HG3 -0.14 0.05 -0.17 -0.04 2.56 2.26 1rjwA1 MET 187 HE3 -0.10 -0.00 -0.19 -0.04 2.10 1.77 1rjwA1 GLY 188 H -0.03 0.45 -0.43 -0.55 8.43 7.87 1rjwA1 GLY 188 HA2 -0.05 0.04 0.31 -0.51 4.01 3.79 1rjwA1 GLY 188 HA3 -0.04 -0.01 0.48 -0.51 4.01 3.92 1rjwA1 LEU 189 H -0.08 0.51 -0.09 -0.55 8.37 8.17 1rjwA1 LEU 189 HA -0.18 0.10 0.78 -0.75 4.35 4.29 1rjwA1 LEU 189 HB2 -0.08 -0.07 -0.19 -0.04 1.64 1.25 1rjwA1 LEU 189 HB3 -0.10 0.01 -0.08 -0.04 1.64 1.43 1rjwA1 LEU 189 HG -0.06 0.08 -0.36 -0.04 1.64 1.26 1rjwA1 LEU 189 HD13 -0.03 -0.04 -0.15 -0.04 0.93 0.67 1rjwA1 LEU 189 HD23 -0.08 0.02 -0.47 -0.04 0.89 0.32 1rjwA1 ASN 190 H -0.46 0.67 0.25 -0.55 8.53 8.44 1rjwA1 ASN 190 HA -0.48 0.14 0.78 -0.75 4.76 4.44 1rjwA1 ASN 190 HB2 -2.39 0.01 -0.01 -0.04 2.88 0.44 1rjwA1 ASN 190 HB3 -2.53 -0.05 -0.00 -0.04 2.79 0.16 1rjwA1 ASN 190 HD21 -0.38 -0.01 -0.02 -0.04 7.03 6.58 1rjwA1 ASN 190 HD22 -1.13 0.06 -0.13 -0.04 7.74 6.50 1rjwA1 VAL 191 H -0.14 0.16 0.20 -0.55 8.24 7.91 1rjwA1 VAL 191 HA 0.16 0.38 1.25 -0.75 4.13 5.17 1rjwA1 VAL 191 HB 0.04 -0.04 0.07 -0.04 2.12 2.14 1rjwA1 VAL 191 HG13 0.07 -0.03 -0.27 -0.04 0.97 0.70 1rjwA1 VAL 191 HG23 -0.01 0.07 -0.29 -0.04 0.95 0.67 1rjwA1 VAL 192 H 0.23 0.62 0.34 -0.55 8.24 8.88 1rjwA1 VAL 192 HA 0.21 0.25 0.91 -0.75 4.13 4.75 1rjwA1 VAL 192 HB 0.15 -0.06 0.12 -0.04 2.12 2.30 1rjwA1 VAL 192 HG13 0.07 -0.02 -0.31 -0.04 0.97 0.67 1rjwA1 VAL 192 HG23 0.25 0.02 -0.20 -0.04 0.95 0.98 1rjwA1 ALA 193 H 0.04 0.74 0.31 -0.55 8.40 8.94 1rjwA1 ALA 193 HA -0.02 0.13 0.84 -0.75 4.34 4.53 1rjwA1 ALA 193 HB3 0.00 -0.01 0.06 -0.04 1.41 1.43 1rjwA1 VAL 194 H -0.16 0.68 0.35 -0.55 8.24 8.56 1rjwA1 VAL 194 HA -0.21 0.34 1.12 -0.75 4.13 4.61 1rjwA1 VAL 194 HB -0.85 -0.09 0.14 -0.04 2.12 1.29 1rjwA1 VAL 194 HG13 -0.36 -0.01 -0.08 -0.04 0.97 0.49 1rjwA1 VAL 194 HG23 -0.50 0.05 -0.28 -0.04 0.95 0.18 1rjwA1 ASP 195 H -0.11 0.57 0.30 -0.55 8.40 8.61 1rjwA1 ASP 195 HA -0.02 0.03 0.63 -0.75 4.63 4.52 1rjwA1 ASP 195 HB2 -0.03 0.09 -0.29 -0.04 2.71 2.43 1rjwA1 ASP 195 HB3 -0.03 0.08 -0.08 -0.04 2.70 2.63 1rjwA1 ILE 196 H 0.00 0.17 0.19 -0.55 8.25 8.06 1rjwA1 ILE 196 HA -0.02 0.04 0.58 -0.75 4.18 4.02 1rjwA1 ILE 196 HB 0.00 0.06 0.15 -0.04 1.89 2.07 1rjwA1 ILE 196 HG12 0.01 -0.09 0.12 -0.04 1.49 1.49 1rjwA1 ILE 196 HG13 0.01 0.04 -0.23 -0.04 1.21 0.98 1rjwA1 ILE 196 HG23 0.02 -0.00 0.05 -0.04 0.93 0.95 1rjwA1 ILE 196 HD13 0.02 0.03 0.01 -0.04 0.88 0.90 1rjwA1 GLY 197 H -0.01 0.03 -0.25 -0.55 8.43 7.66 1rjwA1 GLY 197 HA2 -0.01 0.25 0.95 -0.51 4.01 4.70 1rjwA1 GLY 197 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 1rjwA1 ASP 198 H -0.01 0.30 0.12 -0.55 8.40 8.26 1rjwA1 ASP 198 HA -0.02 0.07 0.31 -0.75 4.63 4.23 1rjwA1 ASP 198 HB2 -0.01 0.02 0.09 -0.04 2.71 2.77 1rjwA1 ASP 198 HB3 -0.01 0.07 0.01 -0.04 2.70 2.73 1rjwA1 GLU 199 H -0.01 0.07 -0.34 -0.55 8.60 7.77 1rjwA1 GLU 199 HA -0.01 0.13 0.39 -0.75 4.29 4.05 1rjwA1 GLU 199 HB2 -0.00 0.06 0.07 -0.04 2.09 2.17 1rjwA1 GLU 199 HB3 -0.00 -0.09 0.06 -0.04 1.99 1.91 1rjwA1 GLU 199 HG2 -0.01 0.01 -0.38 -0.04 2.34 1.92 1rjwA1 GLU 199 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.32 1rjwA1 LYS 200 H -0.01 0.14 -0.16 -0.55 8.42 7.84 1rjwA1 LYS 200 HA -0.01 0.10 0.40 -0.75 4.32 4.06 1rjwA1 LYS 200 HB2 -0.00 0.03 0.08 -0.04 1.87 1.94 1rjwA1 LYS 200 HB3 0.01 0.07 0.11 -0.04 1.79 1.94 1rjwA1 LYS 200 HG2 -0.00 -0.09 0.10 -0.04 1.46 1.44 1rjwA1 LYS 200 HG3 0.01 -0.11 0.07 -0.04 1.46 1.38 1rjwA1 LYS 200 HD2 -0.00 0.24 0.11 -0.04 1.69 2.00 1rjwA1 LYS 200 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1rjwA1 LYS 200 HE2 -0.00 0.03 0.03 -0.04 2.99 3.01 1rjwA1 LYS 200 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1rjwA1 LEU 201 H -0.01 0.27 -0.27 -0.55 8.37 7.81 1rjwA1 LEU 201 HA -0.01 0.03 0.39 -0.75 4.35 4.01 1rjwA1 LEU 201 HB2 -0.02 0.10 0.05 -0.04 1.64 1.72 1rjwA1 LEU 201 HB3 -0.03 0.03 -0.06 -0.04 1.64 1.54 1rjwA1 LEU 201 HG -0.04 0.03 -0.17 -0.04 1.64 1.42 1rjwA1 LEU 201 HD13 -0.08 0.02 -0.24 -0.04 0.93 0.59 1rjwA1 LEU 201 HD23 -0.06 -0.03 -0.17 -0.04 0.89 0.60 1rjwA1 GLU 202 H -0.01 0.54 -0.14 -0.55 8.60 8.45 1rjwA1 GLU 202 HA 0.00 0.06 0.43 -0.75 4.29 4.03 1rjwA1 GLU 202 HB2 -0.00 0.11 0.13 -0.04 2.09 2.29 1rjwA1 GLU 202 HB3 0.00 -0.00 0.05 -0.04 1.99 2.00 1rjwA1 GLU 202 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.27 1rjwA1 GLU 202 HG3 -0.00 0.32 0.09 -0.04 2.34 2.71 1rjwA1 LEU 203 H -0.00 0.34 -0.26 -0.55 8.37 7.90 1rjwA1 LEU 203 HA 0.00 0.05 0.40 -0.75 4.35 4.06 1rjwA1 LEU 203 HB2 -0.01 0.03 0.13 -0.04 1.64 1.75 1rjwA1 LEU 203 HB3 0.01 0.13 0.15 -0.04 1.64 1.88 1rjwA1 LEU 203 HG -0.03 -0.02 -0.00 -0.04 1.64 1.55 1rjwA1 LEU 203 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.79 1rjwA1 LEU 203 HD23 0.02 0.00 -0.05 -0.04 0.89 0.81 1rjwA1 ALA 204 H 0.01 0.52 -0.09 -0.55 8.40 8.30 1rjwA1 ALA 204 HA 0.04 0.03 0.36 -0.75 4.34 4.01 1rjwA1 ALA 204 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1rjwA1 LYS 205 H 0.02 0.42 -0.34 -0.55 8.42 7.96 1rjwA1 LYS 205 HA 0.03 0.16 0.42 -0.75 4.32 4.18 1rjwA1 LYS 205 HB2 0.02 0.11 0.12 -0.04 1.87 2.07 1rjwA1 LYS 205 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 1rjwA1 LYS 205 HG2 0.03 0.01 -0.10 -0.04 1.46 1.36 1rjwA1 LYS 205 HG3 0.02 0.24 0.02 -0.04 1.46 1.69 1rjwA1 LYS 205 HD2 0.01 -0.11 -0.11 -0.04 1.69 1.44 1rjwA1 LYS 205 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1rjwA1 LYS 205 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.88 1rjwA1 LYS 205 HE3 0.03 0.06 -0.03 -0.04 2.99 3.00 1rjwA1 GLU 206 H 0.01 0.36 -0.19 -0.55 8.60 8.24 1rjwA1 GLU 206 HA 0.01 0.04 0.43 -0.75 4.29 4.01 1rjwA1 GLU 206 HB2 0.01 0.07 0.11 -0.04 2.09 2.25 1rjwA1 GLU 206 HB3 0.01 -0.06 0.09 -0.04 1.99 1.98 1rjwA1 GLU 206 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 1rjwA1 GLU 206 HG3 0.01 0.51 0.24 -0.04 2.34 3.06 1rjwA1 LEU 207 H 0.02 0.29 -0.29 -0.55 8.37 7.85 1rjwA1 LEU 207 HA 0.01 0.11 0.61 -0.75 4.35 4.33 1rjwA1 LEU 207 HB2 0.04 -0.05 0.07 -0.04 1.64 1.66 1rjwA1 LEU 207 HB3 0.02 -0.02 0.11 -0.04 1.64 1.71 1rjwA1 LEU 207 HG 0.04 0.13 -0.05 -0.04 1.64 1.72 1rjwA1 LEU 207 HD13 0.13 -0.01 -0.02 -0.04 0.93 0.99 1rjwA1 LEU 207 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 1rjwA1 GLY 208 H 0.01 0.32 -0.50 -0.55 8.43 7.72 1rjwA1 GLY 208 HA2 0.00 0.02 0.23 -0.51 4.01 3.75 1rjwA1 GLY 208 HA3 -0.01 0.18 0.89 -0.51 4.01 4.56 1rjwA1 ALA 209 H 0.02 0.59 0.10 -0.55 8.40 8.56 1rjwA1 ALA 209 HA 0.04 -0.05 0.38 -0.75 4.34 3.96 1rjwA1 ALA 209 HB3 0.05 -0.04 -0.17 -0.04 1.41 1.21 1rjwA1 ASP 210 H 0.11 0.18 0.37 -0.55 8.40 8.51 1rjwA1 ASP 210 HA 0.10 0.15 0.68 -0.75 4.63 4.81 1rjwA1 ASP 210 HB2 0.34 0.05 0.19 -0.04 2.71 3.24 1rjwA1 ASP 210 HB3 0.27 -0.02 0.10 -0.04 2.70 3.01 1rjwA1 LEU 211 H 0.23 0.44 0.29 -0.55 8.37 8.78 1rjwA1 LEU 211 HA 0.17 0.16 0.75 -0.75 4.35 4.68 1rjwA1 LEU 211 HB2 0.29 0.01 -0.04 -0.04 1.64 1.87 1rjwA1 LEU 211 HB3 0.32 -0.06 -0.10 -0.04 1.64 1.76 1rjwA1 LEU 211 HG 0.24 -0.03 0.03 -0.04 1.64 1.84 1rjwA1 LEU 211 HD13 0.18 0.08 -0.08 -0.04 0.93 1.07 1rjwA1 LEU 211 HD23 -0.19 -0.01 -0.13 -0.04 0.89 0.52 1rjwA1 VAL 212 H 0.08 0.30 0.19 -0.55 8.24 8.25 1rjwA1 VAL 212 HA -0.06 0.27 0.96 -0.75 4.13 4.55 1rjwA1 VAL 212 HB -0.06 -0.09 0.03 -0.04 2.12 1.96 1rjwA1 VAL 212 HG13 0.01 0.03 -0.24 -0.04 0.97 0.74 1rjwA1 VAL 212 HG23 -0.02 -0.00 -0.13 -0.04 0.95 0.76 1rjwA1 VAL 213 H -0.21 0.48 0.27 -0.55 8.24 8.23 1rjwA1 VAL 213 HA -0.40 0.09 0.55 -0.75 4.13 3.62 1rjwA1 VAL 213 HB -1.55 0.14 -0.27 -0.04 2.12 0.40 1rjwA1 VAL 213 HG13 -0.33 -0.00 -0.15 -0.04 0.97 0.45 1rjwA1 VAL 213 HG23 -0.51 0.00 -0.24 -0.04 0.95 0.17 1rjwA1 ASN 214 H -0.17 0.23 0.07 -0.55 8.53 8.11 1rjwA1 ASN 214 HA -0.09 0.34 0.89 -0.75 4.76 5.14 1rjwA1 ASN 214 HB2 -0.07 0.04 0.03 -0.04 2.88 2.84 1rjwA1 ASN 214 HB3 -0.06 -0.02 0.19 -0.04 2.79 2.85 1rjwA1 ASN 214 HD21 -0.02 0.38 -0.01 -0.04 7.03 7.34 1rjwA1 ASN 214 HD22 -0.03 -0.07 -0.10 -0.04 7.74 7.50 1rjwA1 PRO 215 HA -0.03 0.24 0.48 -0.51 4.44 4.62 1rjwA1 PRO 215 HB2 0.01 0.01 -0.03 -0.04 2.28 2.24 1rjwA1 PRO 215 HB3 0.04 0.03 0.09 -0.04 2.02 2.13 1rjwA1 PRO 215 HG2 0.00 -0.02 -0.04 -0.04 2.03 1.94 1rjwA1 PRO 215 HG3 -0.05 0.06 0.00 -0.04 2.03 2.01 1rjwA1 PRO 215 HD2 -0.04 0.01 -0.14 -0.04 3.68 3.47 1rjwA1 PRO 215 HD3 -0.10 0.34 0.25 -0.04 3.65 4.10 1rjwA1 LEU 216 H -0.02 0.02 -0.34 -0.55 8.37 7.48 1rjwA1 LEU 216 HA 0.00 0.14 0.56 -0.75 4.35 4.30 1rjwA1 LEU 216 HB2 -0.01 -0.05 0.11 -0.04 1.64 1.65 1rjwA1 LEU 216 HB3 -0.00 0.07 -0.01 -0.04 1.64 1.65 1rjwA1 LEU 216 HG 0.00 0.05 0.05 -0.04 1.64 1.71 1rjwA1 LEU 216 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 1rjwA1 LEU 216 HD23 0.00 0.02 0.07 -0.04 0.89 0.93 1rjwA1 LYS 217 H -0.03 0.19 -0.14 -0.55 8.42 7.89 1rjwA1 LYS 217 HA -0.01 0.20 0.79 -0.75 4.32 4.54 1rjwA1 LYS 217 HB2 -0.03 -0.00 0.07 -0.04 1.87 1.87 1rjwA1 LYS 217 HB3 -0.01 0.03 0.13 -0.04 1.79 1.89 1rjwA1 LYS 217 HG2 -0.01 0.06 -0.08 -0.04 1.46 1.39 1rjwA1 LYS 217 HG3 -0.02 -0.11 -0.00 -0.04 1.46 1.28 1rjwA1 LYS 217 HD2 -0.01 0.05 0.02 -0.04 1.69 1.71 1rjwA1 LYS 217 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1rjwA1 LYS 217 HE2 -0.03 -0.08 0.02 -0.04 2.99 2.85 1rjwA1 LYS 217 HE3 -0.03 0.04 0.01 -0.04 2.99 2.97 1rjwA1 GLU 218 H -0.02 0.28 -0.18 -0.55 8.60 8.14 1rjwA1 GLU 218 HA 0.01 0.08 0.40 -0.75 4.29 4.03 1rjwA1 GLU 218 HB2 0.02 0.20 0.03 -0.04 2.09 2.30 1rjwA1 GLU 218 HB3 -0.03 -0.09 -0.31 -0.04 1.99 1.51 1rjwA1 GLU 218 HG2 0.03 -0.04 -0.53 -0.04 2.34 1.77 1rjwA1 GLU 218 HG3 0.06 -0.10 0.01 -0.04 2.34 2.28 1rjwA1 ASP 219 H 0.03 0.19 0.07 -0.55 8.40 8.15 1rjwA1 ASP 219 HA 0.03 0.11 0.54 -0.75 4.63 4.55 1rjwA1 ASP 219 HB2 0.03 0.11 0.12 -0.04 2.71 2.92 1rjwA1 ASP 219 HB3 0.04 -0.01 0.17 -0.04 2.70 2.87 1rjwA1 ALA 220 H 0.02 0.23 0.21 -0.55 8.40 8.32 1rjwA1 ALA 220 HA -0.03 0.09 0.23 -0.75 4.34 3.87 1rjwA1 ALA 220 HB3 0.00 0.01 -0.01 -0.04 1.41 1.38 1rjwA1 ALA 221 H 0.07 0.09 -0.11 -0.55 8.40 7.90 1rjwA1 ALA 221 HA 0.08 0.11 0.31 -0.75 4.34 4.08 1rjwA1 ALA 221 HB3 0.05 0.09 -0.13 -0.04 1.41 1.38 1rjwA1 LYS 222 H 0.06 0.00 -0.37 -0.55 8.42 7.55 1rjwA1 LYS 222 HA 0.01 0.13 0.40 -0.75 4.32 4.11 1rjwA1 LYS 222 HB2 0.03 -0.02 0.05 -0.04 1.87 1.88 1rjwA1 LYS 222 HB3 0.05 0.05 0.07 -0.04 1.79 1.92 1rjwA1 LYS 222 HG2 0.01 0.02 -0.20 -0.04 1.46 1.25 1rjwA1 LYS 222 HG3 0.00 0.04 0.01 -0.04 1.46 1.47 1rjwA1 LYS 222 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.62 1rjwA1 LYS 222 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 1rjwA1 LYS 222 HE2 0.02 -0.05 0.00 -0.04 2.99 2.92 1rjwA1 LYS 222 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1rjwA1 PHE 223 H 0.18 0.50 -0.18 -0.55 8.34 8.29 1rjwA1 PHE 223 HA -0.04 0.03 0.39 -0.75 4.62 4.24 1rjwA1 PHE 223 HB2 -0.03 -0.02 0.00 -0.04 3.15 3.06 1rjwA1 PHE 223 HB3 -0.03 0.12 0.13 -0.04 3.06 3.23 1rjwA1 PHE 223 HD2 -0.05 0.00 -0.19 -0.04 7.28 7.00 1rjwA1 PHE 223 HE2 -0.05 -0.01 -0.11 -0.04 7.38 7.17 1rjwA1 PHE 223 HZ -0.03 -0.00 -0.01 -0.04 7.32 7.23 1rjwA1 MET 224 H 0.21 0.55 -0.15 -0.55 8.47 8.52 1rjwA1 MET 224 HA -0.09 0.02 0.38 -0.75 4.52 4.07 1rjwA1 MET 224 HB2 0.06 0.14 0.11 -0.04 2.15 2.41 1rjwA1 MET 224 HB3 -0.02 -0.03 -0.02 -0.04 2.03 1.93 1rjwA1 MET 224 HG2 0.14 -0.02 -0.09 -0.04 2.63 2.62 1rjwA1 MET 224 HG3 0.25 0.04 -0.05 -0.04 2.56 2.76 1rjwA1 MET 224 HE3 0.09 -0.03 -0.26 -0.04 2.10 1.86 1rjwA1 LYS 225 H -0.03 0.44 -0.25 -0.55 8.42 8.03 1rjwA1 LYS 225 HA -0.09 0.00 0.42 -0.75 4.32 3.90 1rjwA1 LYS 225 HB2 -0.03 0.10 0.20 -0.04 1.87 2.10 1rjwA1 LYS 225 HB3 -0.05 -0.02 -0.03 -0.04 1.79 1.64 1rjwA1 LYS 225 HG2 -0.03 -0.04 -0.04 -0.04 1.46 1.31 1rjwA1 LYS 225 HG3 -0.05 -0.01 -0.05 -0.04 1.46 1.31 1rjwA1 LYS 225 HD2 -0.06 -0.13 -0.17 -0.04 1.69 1.28 1rjwA1 LYS 225 HD3 -0.03 0.08 -0.01 -0.04 1.68 1.68 1rjwA1 LYS 225 HE2 -0.06 -0.04 -0.16 -0.04 2.99 2.69 1rjwA1 LYS 225 HE3 -0.06 0.10 -0.42 -0.04 2.99 2.58 1rjwA1 GLU 226 H -0.12 0.53 -0.13 -0.55 8.60 8.34 1rjwA1 GLU 226 HA -0.11 0.08 0.48 -0.75 4.29 3.98 1rjwA1 GLU 226 HB2 -0.17 0.05 0.16 -0.04 2.09 2.09 1rjwA1 GLU 226 HB3 -0.14 -0.03 -0.02 -0.04 1.99 1.75 1rjwA1 GLU 226 HG2 -0.07 -0.02 0.01 -0.04 2.34 2.22 1rjwA1 GLU 226 HG3 -0.06 0.03 0.02 -0.04 2.34 2.29 1rjwA1 LYS 227 H -0.36 0.63 0.03 -0.55 8.42 8.16 1rjwA1 LYS 227 HA -0.29 0.09 0.54 -0.75 4.32 3.90 1rjwA1 LYS 227 HB2 -0.64 -0.01 0.07 -0.04 1.87 1.25 1rjwA1 LYS 227 HB3 -0.47 -0.01 -0.05 -0.04 1.79 1.22 1rjwA1 LYS 227 HG2 -0.82 0.01 0.04 -0.04 1.46 0.65 1rjwA1 LYS 227 HG3 -1.40 -0.08 -0.03 -0.04 1.46 -0.08 1rjwA1 LYS 227 HD2 -0.29 0.01 0.01 -0.04 1.69 1.38 1rjwA1 LYS 227 HD3 -0.29 0.05 -0.02 -0.04 1.68 1.38 1rjwA1 LYS 227 HE2 -0.29 -0.03 -0.02 -0.04 2.99 2.61 1rjwA1 LYS 227 HE3 -0.26 -0.03 -0.01 -0.04 2.99 2.66 1rjwA1 VAL 228 H -0.34 0.35 -0.04 -0.55 8.24 7.67 1rjwA1 VAL 228 HA -0.38 0.26 1.01 -0.75 4.13 4.28 1rjwA1 VAL 228 HB -1.03 0.03 0.02 -0.04 2.12 1.10 1rjwA1 VAL 228 HG13 -1.55 -0.03 -0.25 -0.04 0.97 -0.90 1rjwA1 VAL 228 HG23 -0.43 -0.02 -0.25 -0.04 0.95 0.21 1rjwA1 GLY 229 H -0.20 0.17 -0.08 -0.55 8.43 7.78 1rjwA1 GLY 229 HA2 -0.11 0.13 0.40 -0.51 4.01 3.93 1rjwA1 GLY 229 HA3 -0.12 0.06 0.61 -0.51 4.01 4.05 1rjwA1 GLY 230 H -0.15 0.25 -0.16 -0.55 8.43 7.82 1rjwA1 GLY 230 HA2 -0.07 0.05 0.21 -0.51 4.01 3.69 1rjwA1 GLY 230 HA3 -0.10 0.12 0.47 -0.51 4.01 3.99 1rjwA1 VAL 231 H -0.01 0.25 0.08 -0.55 8.24 8.02 1rjwA1 VAL 231 HA 0.11 0.08 0.47 -0.75 4.13 4.04 1rjwA1 VAL 231 HB 0.20 0.12 -0.06 -0.04 2.12 2.34 1rjwA1 VAL 231 HG13 0.14 -0.03 -0.21 -0.04 0.97 0.83 1rjwA1 VAL 231 HG23 0.09 -0.00 -0.21 -0.04 0.95 0.78 1rjwA1 HIS 232 H 0.37 0.44 0.38 -0.55 8.41 9.05 1rjwA1 HIS 232 HA 0.04 0.14 0.62 -0.75 4.63 4.67 1rjwA1 HIS 232 HB2 0.08 0.04 0.15 -0.04 3.26 3.50 1rjwA1 HIS 232 HB3 0.04 0.03 0.10 -0.04 3.20 3.33 1rjwA1 HIS 232 HD2 0.04 0.04 0.04 -0.04 6.97 7.04 1rjwA1 HIS 232 HE1 0.26 0.08 0.11 -0.04 7.75 8.15 1rjwA1 ALA 233 H 0.16 0.29 0.17 -0.55 8.40 8.47 1rjwA1 ALA 233 HA 0.05 0.26 0.66 -0.75 4.34 4.55 1rjwA1 ALA 233 HB3 0.06 0.03 0.02 -0.04 1.41 1.48 1rjwA1 ALA 234 H 0.05 0.61 0.42 -0.55 8.40 8.93 1rjwA1 ALA 234 HA 0.14 0.14 0.98 -0.75 4.34 4.85 1rjwA1 ALA 234 HB3 0.09 -0.01 -0.01 -0.04 1.41 1.44 1rjwA1 VAL 235 H 0.15 0.69 0.36 -0.55 8.24 8.90 1rjwA1 VAL 235 HA 0.06 0.33 0.98 -0.75 4.13 4.74 1rjwA1 VAL 235 HB 0.08 -0.07 0.17 -0.04 2.12 2.26 1rjwA1 VAL 235 HG13 0.04 -0.02 -0.18 -0.04 0.97 0.78 1rjwA1 VAL 235 HG23 0.04 0.03 -0.22 -0.04 0.95 0.76 1rjwA1 VAL 236 H 0.06 0.81 0.27 -0.55 8.24 8.83 1rjwA1 VAL 236 HA 0.15 0.06 0.92 -0.75 4.13 4.52 1rjwA1 VAL 236 HB 0.05 -0.04 0.18 -0.04 2.12 2.28 1rjwA1 VAL 236 HG13 0.05 -0.05 -0.26 -0.04 0.97 0.68 1rjwA1 VAL 236 HG23 -0.01 0.05 -0.16 -0.04 0.95 0.79 1rjwA1 THR 237 H 0.11 0.58 0.30 -0.55 8.28 8.72 1rjwA1 THR 237 HA 0.04 0.12 0.64 -0.75 4.39 4.43 1rjwA1 THR 237 HB 0.06 -0.15 0.09 -0.04 4.32 4.27 1rjwA1 THR 237 HG23 0.07 0.03 -0.09 -0.04 1.22 1.19 1rjwA1 ALA 238 H 0.09 0.24 -0.02 -0.55 8.40 8.15 1rjwA1 ALA 238 HA 0.02 0.20 0.87 -0.75 4.34 4.67 1rjwA1 ALA 238 HB3 0.05 -0.01 0.10 -0.04 1.41 1.51 1rjwA1 VAL 239 H 0.01 0.18 -0.15 -0.55 8.24 7.73 1rjwA1 VAL 239 HA 0.03 -0.00 0.37 -0.75 4.13 3.78 1rjwA1 VAL 239 HB -0.03 0.01 0.01 -0.04 2.12 2.07 1rjwA1 VAL 239 HG13 -0.07 0.02 -0.16 -0.04 0.97 0.72 1rjwA1 VAL 239 HG23 -0.02 0.06 0.04 -0.04 0.95 0.99 1rjwA1 SER 240 H 0.05 0.26 0.27 -0.55 8.46 8.49 1rjwA1 SER 240 HA 0.01 0.16 0.52 -0.75 4.49 4.42 1rjwA1 SER 240 HB2 0.03 0.03 0.12 -0.04 3.95 4.09 1rjwA1 SER 240 HB3 0.03 0.16 -0.20 -0.04 3.93 3.88 1rjwA1 LYS 241 H 0.02 0.21 0.12 -0.55 8.42 8.23 1rjwA1 LYS 241 HA 0.08 0.10 0.36 -0.75 4.32 4.11 1rjwA1 LYS 241 HB2 0.02 0.02 0.18 -0.04 1.87 2.05 1rjwA1 LYS 241 HB3 0.03 0.03 0.12 -0.04 1.79 1.93 1rjwA1 LYS 241 HG2 0.05 -0.02 0.01 -0.04 1.46 1.45 1rjwA1 LYS 241 HG3 0.03 0.08 0.11 -0.04 1.46 1.64 1rjwA1 LYS 241 HD2 0.01 0.01 0.06 -0.04 1.69 1.72 1rjwA1 LYS 241 HD3 0.01 -0.02 0.01 -0.04 1.68 1.65 1rjwA1 LYS 241 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1rjwA1 LYS 241 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1rjwA1 PRO 242 HA 0.03 0.12 0.51 -0.51 4.44 4.59 1rjwA1 PRO 242 HB2 0.04 0.04 -0.03 -0.04 2.28 2.29 1rjwA1 PRO 242 HB3 0.03 0.08 0.08 -0.04 2.02 2.17 1rjwA1 PRO 242 HG2 0.04 -0.04 0.01 -0.04 2.03 2.00 1rjwA1 PRO 242 HG3 0.03 0.11 0.04 -0.04 2.03 2.16 1rjwA1 PRO 242 HD2 0.04 -0.04 -0.00 -0.04 3.68 3.63 1rjwA1 PRO 242 HD3 0.03 0.19 0.12 -0.04 3.65 3.94 1rjwA1 ALA 243 H 0.06 0.15 -0.23 -0.55 8.40 7.83 1rjwA1 ALA 243 HA 0.08 0.04 0.46 -0.75 4.34 4.16 1rjwA1 ALA 243 HB3 0.09 -0.01 0.10 -0.04 1.41 1.54 1rjwA1 PHE 244 H 0.14 0.59 -0.04 -0.55 8.34 8.47 1rjwA1 PHE 244 HA -0.14 0.02 0.39 -0.75 4.62 4.13 1rjwA1 PHE 244 HB2 -0.05 -0.08 0.04 -0.04 3.15 3.02 1rjwA1 PHE 244 HB3 -0.05 0.13 0.10 -0.04 3.06 3.20 1rjwA1 PHE 244 HD2 -0.05 -0.01 -0.08 -0.04 7.28 7.10 1rjwA1 PHE 244 HE2 -0.02 0.11 -0.14 -0.04 7.38 7.29 1rjwA1 PHE 244 HZ 0.09 0.03 -0.11 -0.04 7.32 7.29 1rjwA1 GLN 245 H 0.01 0.45 -0.14 -0.55 8.47 8.24 1rjwA1 GLN 245 HA -0.34 0.09 0.39 -0.75 4.36 3.75 1rjwA1 GLN 245 HB2 -0.04 0.05 0.11 -0.04 2.15 2.23 1rjwA1 GLN 245 HB3 -0.03 0.01 0.15 -0.04 2.02 2.11 1rjwA1 GLN 245 HG2 -0.05 -0.02 -0.29 -0.04 2.40 2.00 1rjwA1 GLN 245 HG3 -0.12 0.01 0.01 -0.04 2.39 2.26 1rjwA1 GLN 245 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1rjwA1 GLN 245 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.55 1rjwA1 SER 246 H -0.06 0.45 -0.20 -0.55 8.46 8.10 1rjwA1 SER 246 HA 0.01 0.01 0.40 -0.75 4.49 4.14 1rjwA1 SER 246 HB2 0.07 0.05 0.14 -0.04 3.95 4.17 1rjwA1 SER 246 HB3 0.06 0.10 0.17 -0.04 3.93 4.22 1rjwA1 ALA 247 H -0.43 0.58 -0.12 -0.55 8.40 7.89 1rjwA1 ALA 247 HA -0.25 -0.02 0.33 -0.75 4.34 3.65 1rjwA1 ALA 247 HB3 -0.66 0.01 0.02 -0.04 1.41 0.73 1rjwA1 TYR 248 H -0.29 0.62 -0.19 -0.55 8.29 7.88 1rjwA1 TYR 248 HA -0.23 0.04 0.32 -0.75 4.56 3.93 1rjwA1 TYR 248 HB2 -0.91 -0.01 0.07 -0.04 3.06 2.17 1rjwA1 TYR 248 HB3 -0.46 0.08 0.12 -0.04 2.98 2.68 1rjwA1 TYR 248 HD2 -0.19 0.03 -0.28 -0.04 7.15 6.67 1rjwA1 TYR 248 HE2 -0.02 -0.02 -0.10 -0.04 6.85 6.66 1rjwA1 ASN 249 H -0.00 0.32 -0.43 -0.55 8.53 7.87 1rjwA1 ASN 249 HA 0.06 0.13 0.57 -0.75 4.76 4.77 1rjwA1 ASN 249 HB2 0.02 0.05 0.15 -0.04 2.88 3.05 1rjwA1 ASN 249 HB3 0.03 -0.11 0.02 -0.04 2.79 2.69 1rjwA1 ASN 249 HD21 -0.00 -0.06 -0.04 -0.04 7.03 6.89 1rjwA1 ASN 249 HD22 0.01 -0.10 -0.05 -0.04 7.74 7.56 1rjwA1 SER 250 H -0.01 0.33 -0.23 -0.55 8.46 8.01 1rjwA1 SER 250 HA 0.02 0.15 0.75 -0.75 4.49 4.65 1rjwA1 SER 250 HB2 0.09 -0.09 0.04 -0.04 3.95 3.95 1rjwA1 SER 250 HB3 0.12 -0.16 -0.03 -0.04 3.93 3.82 1rjwA1 ILE 251 H -0.07 0.23 -0.27 -0.55 8.25 7.58 1rjwA1 ILE 251 HA -0.03 0.07 0.47 -0.75 4.18 3.94 1rjwA1 ILE 251 HB -0.16 0.03 -0.08 -0.04 1.89 1.64 1rjwA1 ILE 251 HG12 0.01 -0.07 -0.32 -0.04 1.49 1.07 1rjwA1 ILE 251 HG13 -0.03 0.01 -0.11 -0.04 1.21 1.04 1rjwA1 ILE 251 HG23 -0.07 0.10 -0.26 -0.04 0.93 0.66 1rjwA1 ILE 251 HD13 -0.07 -0.03 -0.28 -0.04 0.88 0.46 1rjwA1 ARG 252 H -0.08 0.66 0.12 -0.55 8.46 8.60 1rjwA1 ARG 252 HA -0.09 0.05 0.58 -0.75 4.34 4.12 1rjwA1 ARG 252 HB2 -0.11 -0.10 0.14 -0.04 1.90 1.79 1rjwA1 ARG 252 HB3 -0.14 0.13 0.08 -0.04 1.80 1.84 1rjwA1 ARG 252 HG2 -0.19 0.16 -0.12 -0.04 1.67 1.48 1rjwA1 ARG 252 HG3 -0.11 0.10 -0.20 -0.04 1.67 1.41 1rjwA1 ARG 252 HD2 -0.45 -0.11 -0.05 -0.04 3.22 2.57 1rjwA1 ARG 252 HD3 -0.17 -0.06 -0.01 -0.04 3.22 2.94 1rjwA1 ARG 253 H -0.07 0.05 0.15 -0.55 8.46 8.03 1rjwA1 ARG 253 HA -0.08 0.05 0.41 -0.75 4.34 3.97 1rjwA1 ARG 253 HB2 -0.05 -0.05 0.13 -0.04 1.90 1.89 1rjwA1 ARG 253 HB3 -0.05 0.09 0.07 -0.04 1.80 1.86 1rjwA1 ARG 253 HG2 -0.06 -0.01 0.12 -0.04 1.67 1.67 1rjwA1 ARG 253 HG3 -0.06 -0.03 0.12 -0.04 1.67 1.66 1rjwA1 ARG 253 HD2 -0.04 -0.03 0.05 -0.04 3.22 3.16 1rjwA1 ARG 253 HD3 -0.04 0.04 0.05 -0.04 3.22 3.23 1rjwA1 GLY 254 H -0.07 0.59 0.19 -0.55 8.43 8.60 1rjwA1 GLY 254 HA2 -0.03 0.25 0.45 -0.51 4.01 4.17 1rjwA1 GLY 254 HA3 -0.02 -0.05 0.52 -0.51 4.01 3.95 1rjwA1 GLY 255 H -0.07 0.23 -0.26 -0.55 8.43 7.79 1rjwA1 GLY 255 HA2 0.00 0.17 0.60 -0.51 4.01 4.28 1rjwA1 GLY 255 HA3 -0.04 0.04 0.28 -0.51 4.01 3.78 1rjwA1 ALA 256 H 0.01 0.39 0.39 -0.55 8.40 8.65 1rjwA1 ALA 256 HA -0.02 0.19 1.12 -0.75 4.34 4.88 1rjwA1 ALA 256 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 1rjwA1 CYS 257 H 0.01 0.79 0.33 -0.55 8.50 9.08 1rjwA1 CYS 257 HA 0.02 0.08 0.96 -0.75 4.58 4.88 1rjwA1 CYS 257 HB2 -0.05 0.06 -0.05 -0.04 2.97 2.90 1rjwA1 CYS 257 HB3 0.11 -0.02 0.24 -0.04 2.97 3.26 1rjwA1 VAL 258 H 0.04 0.81 0.33 -0.55 8.24 8.87 1rjwA1 VAL 258 HA 0.02 0.32 1.04 -0.75 4.13 4.76 1rjwA1 VAL 258 HB 0.02 -0.06 0.17 -0.04 2.12 2.20 1rjwA1 VAL 258 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.71 1rjwA1 VAL 258 HG23 0.00 0.03 -0.19 -0.04 0.95 0.75 1rjwA1 LEU 259 H 0.00 0.80 0.45 -0.55 8.37 9.08 1rjwA1 LEU 259 HA 0.02 -0.01 0.90 -0.75 4.35 4.50 1rjwA1 LEU 259 HB2 -0.06 0.02 0.16 -0.04 1.64 1.72 1rjwA1 LEU 259 HB3 -0.06 -0.04 0.06 -0.04 1.64 1.56 1rjwA1 LEU 259 HG 0.02 0.13 -0.07 -0.04 1.64 1.69 1rjwA1 LEU 259 HD13 -0.26 -0.00 -0.08 -0.04 0.93 0.55 1rjwA1 LEU 259 HD23 0.12 -0.02 -0.14 -0.04 0.89 0.80 1rjwA1 VAL 260 H -0.00 0.35 0.38 -0.55 8.24 8.43 1rjwA1 VAL 260 HA -0.04 0.42 1.09 -0.75 4.13 4.85 1rjwA1 VAL 260 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 1rjwA1 VAL 260 HG13 -0.00 -0.03 -0.02 -0.04 0.97 0.88 1rjwA1 VAL 260 HG23 -0.01 0.03 -0.18 -0.04 0.95 0.75 1rjwA1 GLY 261 H -0.02 -0.02 0.21 -0.55 8.43 8.06 1rjwA1 GLY 261 HA2 -0.02 0.08 0.56 -0.51 4.01 4.12 1rjwA1 GLY 261 HA3 -0.02 -0.15 0.36 -0.51 4.01 3.69 1rjwA1 LEU 262 H -0.01 0.06 0.08 -0.55 8.37 7.96 1rjwA1 LEU 262 HA -0.11 0.30 0.91 -0.75 4.35 4.70 1rjwA1 LEU 262 HB2 0.05 -0.11 0.15 -0.04 1.64 1.69 1rjwA1 LEU 262 HB3 -0.15 0.04 0.13 -0.04 1.64 1.61 1rjwA1 LEU 262 HG -0.13 0.06 -0.28 -0.04 1.64 1.25 1rjwA1 LEU 262 HD13 -0.30 -0.03 -0.02 -0.04 0.93 0.54 1rjwA1 LEU 262 HD23 -0.27 0.04 -0.04 -0.04 0.89 0.58 1rjwA1 PRO 263 HA 0.00 0.16 0.67 -0.51 4.44 4.76 1rjwA1 PRO 263 HB2 -0.03 -0.08 -0.01 -0.04 2.28 2.13 1rjwA1 PRO 263 HB3 -0.01 0.08 0.04 -0.04 2.02 2.09 1rjwA1 PRO 263 HG2 -0.08 0.11 -0.05 -0.04 2.03 1.98 1rjwA1 PRO 263 HG3 -0.06 -0.06 -0.16 -0.04 2.03 1.71 1rjwA1 PRO 263 HD2 -0.08 0.30 -0.16 -0.04 3.68 3.69 1rjwA1 PRO 263 HD3 -0.04 -0.10 -0.30 -0.04 3.65 3.17 1rjwA1 PRO 264 HA -0.04 0.20 0.62 -0.51 4.44 4.70 1rjwA1 PRO 264 HB2 0.01 0.02 0.14 -0.04 2.28 2.41 1rjwA1 PRO 264 HB3 0.04 0.07 0.09 -0.04 2.02 2.18 1rjwA1 PRO 264 HG2 0.01 -0.01 -0.02 -0.04 2.03 1.97 1rjwA1 PRO 264 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 1rjwA1 PRO 264 HD2 0.01 0.02 0.22 -0.04 3.68 3.89 1rjwA1 PRO 264 HD3 0.03 0.19 0.20 -0.04 3.65 4.03 1rjwA1 GLU 265 H -0.03 -0.01 -0.37 -0.55 8.60 7.64 1rjwA1 GLU 265 HA -0.03 0.20 0.77 -0.75 4.29 4.49 1rjwA1 GLU 265 HB2 -0.01 -0.02 0.01 -0.04 2.09 2.02 1rjwA1 GLU 265 HB3 -0.03 -0.04 -0.07 -0.04 1.99 1.81 1rjwA1 GLU 265 HG2 -0.03 0.00 0.18 -0.04 2.34 2.45 1rjwA1 GLU 265 HG3 -0.01 0.04 0.11 -0.04 2.34 2.43 1rjwA1 GLU 266 H -0.04 0.12 0.13 -0.55 8.60 8.27 1rjwA1 GLU 266 HA -0.08 0.21 0.82 -0.75 4.29 4.49 1rjwA1 GLU 266 HB2 -0.05 0.03 -0.05 -0.04 2.09 1.98 1rjwA1 GLU 266 HB3 -0.04 0.06 -0.02 -0.04 1.99 1.94 1rjwA1 GLU 266 HG2 -0.03 0.03 -0.01 -0.04 2.34 2.29 1rjwA1 GLU 266 HG3 -0.03 -0.07 0.12 -0.04 2.34 2.32 1rjwA1 MET 267 H -0.12 0.22 0.07 -0.55 8.47 8.09 1rjwA1 MET 267 HA -0.07 0.18 0.88 -0.75 4.52 4.76 1rjwA1 MET 267 HB2 -0.37 0.01 0.06 -0.04 2.15 1.82 1rjwA1 MET 267 HB3 -0.48 0.06 -0.10 -0.04 2.03 1.47 1rjwA1 MET 267 HG2 -0.23 0.02 -0.28 -0.04 2.63 2.09 1rjwA1 MET 267 HG3 -0.57 0.01 -0.12 -0.04 2.56 1.84 1rjwA1 MET 267 HE3 -0.05 -0.01 -0.34 -0.04 2.10 1.66 1rjwA1 PRO 268 HA -0.00 0.07 0.56 -0.51 4.44 4.55 1rjwA1 PRO 268 HB2 -0.00 -0.00 0.01 -0.04 2.28 2.24 1rjwA1 PRO 268 HB3 -0.01 0.03 0.02 -0.04 2.02 2.02 1rjwA1 PRO 268 HG2 -0.00 0.02 0.03 -0.04 2.03 2.04 1rjwA1 PRO 268 HG3 -0.01 0.04 -0.08 -0.04 2.03 1.95 1rjwA1 PRO 268 HD2 0.04 0.05 0.21 -0.04 3.68 3.93 1rjwA1 PRO 268 HD3 -0.01 0.33 0.18 -0.04 3.65 4.12 1rjwA1 ILE 269 H 0.01 0.19 0.16 -0.55 8.25 8.06 1rjwA1 ILE 269 HA -0.08 0.25 0.91 -0.75 4.18 4.51 1rjwA1 ILE 269 HB 0.09 0.07 -0.06 -0.04 1.89 1.96 1rjwA1 ILE 269 HG12 0.03 -0.03 0.07 -0.04 1.49 1.53 1rjwA1 ILE 269 HG13 0.05 -0.08 -0.19 -0.04 1.21 0.94 1rjwA1 ILE 269 HG23 0.24 0.04 -0.26 -0.04 0.93 0.90 1rjwA1 ILE 269 HD13 0.08 0.02 -0.07 -0.04 0.88 0.87 1rjwA1 PRO 270 HA 0.01 0.03 0.53 -0.51 4.44 4.50 1rjwA1 PRO 270 HB2 0.03 -0.08 0.11 -0.04 2.28 2.31 1rjwA1 PRO 270 HB3 0.02 0.02 0.08 -0.04 2.02 2.11 1rjwA1 PRO 270 HG2 -0.27 0.10 0.04 -0.04 2.03 1.86 1rjwA1 PRO 270 HG3 -0.14 0.06 -0.00 -0.04 2.03 1.90 1rjwA1 PRO 270 HD2 -0.66 0.14 0.15 -0.04 3.68 3.27 1rjwA1 PRO 270 HD3 -0.39 0.24 0.16 -0.04 3.65 3.62 1rjwA1 ILE 271 H 0.06 0.17 0.24 -0.55 8.25 8.17 1rjwA1 ILE 271 HA 0.07 0.17 0.44 -0.75 4.18 4.10 1rjwA1 ILE 271 HB 0.09 -0.06 0.13 -0.04 1.89 2.01 1rjwA1 ILE 271 HG12 0.04 0.06 0.05 -0.04 1.49 1.60 1rjwA1 ILE 271 HG13 0.04 0.02 0.18 -0.04 1.21 1.41 1rjwA1 ILE 271 HG23 0.06 0.02 -0.04 -0.04 0.93 0.92 1rjwA1 ILE 271 HD13 0.03 0.01 0.05 -0.04 0.88 0.92 1rjwA1 PHE 272 H 0.21 0.07 0.02 -0.55 8.34 8.09 1rjwA1 PHE 272 HA 0.02 0.12 0.39 -0.75 4.62 4.39 1rjwA1 PHE 272 HB2 0.01 0.01 0.12 -0.04 3.15 3.24 1rjwA1 PHE 272 HB3 0.01 -0.04 0.07 -0.04 3.06 3.06 1rjwA1 PHE 272 HD2 0.01 -0.01 -0.05 -0.04 7.28 7.19 1rjwA1 PHE 272 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 1rjwA1 PHE 272 HZ 0.00 0.03 -0.01 -0.04 7.32 7.30 1rjwA1 ASP 273 H 0.17 0.00 -0.29 -0.55 8.40 7.73 1rjwA1 ASP 273 HA -0.05 0.10 0.40 -0.75 4.63 4.33 1rjwA1 ASP 273 HB2 0.18 0.04 0.03 -0.04 2.71 2.92 1rjwA1 ASP 273 HB3 0.18 0.11 -0.04 -0.04 2.70 2.90 1rjwA1 THR 274 H 0.13 0.40 -0.21 -0.55 8.28 8.06 1rjwA1 THR 274 HA 0.07 0.03 0.36 -0.75 4.39 4.10 1rjwA1 THR 274 HB 0.09 0.02 0.14 -0.04 4.32 4.52 1rjwA1 THR 274 HG23 0.07 0.00 -0.12 -0.04 1.22 1.13 1rjwA1 VAL 275 H -0.01 0.46 -0.15 -0.55 8.24 7.99 1rjwA1 VAL 275 HA -0.02 0.09 0.46 -0.75 4.13 3.90 1rjwA1 VAL 275 HB -0.07 0.03 0.15 -0.04 2.12 2.19 1rjwA1 VAL 275 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.77 1rjwA1 VAL 275 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 1rjwA1 LEU 276 H -0.19 0.41 -0.06 -0.55 8.37 7.98 1rjwA1 LEU 276 HA -0.15 0.03 0.45 -0.75 4.35 3.92 1rjwA1 LEU 276 HB2 -0.56 0.04 0.18 -0.04 1.64 1.26 1rjwA1 LEU 276 HB3 -0.28 0.03 0.12 -0.04 1.64 1.47 1rjwA1 LEU 276 HG -0.15 0.03 -0.01 -0.04 1.64 1.47 1rjwA1 LEU 276 HD13 -0.24 -0.02 0.04 -0.04 0.93 0.67 1rjwA1 LEU 276 HD23 -0.25 -0.02 -0.04 -0.04 0.89 0.55 1rjwA1 ASN 277 H -0.09 0.51 -0.20 -0.55 8.53 8.21 1rjwA1 ASN 277 HA -0.07 0.15 0.81 -0.75 4.76 4.89 1rjwA1 ASN 277 HB2 -0.08 0.11 0.06 -0.04 2.88 2.94 1rjwA1 ASN 277 HB3 -0.09 -0.06 0.12 -0.04 2.79 2.71 1rjwA1 ASN 277 HD21 -0.01 -0.09 -0.02 -0.04 7.03 6.87 1rjwA1 ASN 277 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.65 1rjwA1 GLY 278 H -0.06 0.25 -0.41 -0.55 8.43 7.67 1rjwA1 GLY 278 HA2 -0.03 0.04 0.35 -0.51 4.01 3.86 1rjwA1 GLY 278 HA3 -0.04 -0.02 0.38 -0.51 4.01 3.82 1rjwA1 ILE 279 H -0.06 0.20 -0.12 -0.55 8.25 7.72 1rjwA1 ILE 279 HA -0.09 0.27 0.56 -0.75 4.18 4.16 1rjwA1 ILE 279 HB -0.14 -0.13 0.03 -0.04 1.89 1.61 1rjwA1 ILE 279 HG12 -0.23 0.11 -0.11 -0.04 1.49 1.22 1rjwA1 ILE 279 HG13 -0.16 -0.04 -0.19 -0.04 1.21 0.77 1rjwA1 ILE 279 HG23 -0.29 -0.02 -0.23 -0.04 0.93 0.35 1rjwA1 ILE 279 HD13 -0.55 -0.01 -0.12 -0.04 0.88 0.17 1rjwA1 LYS 280 H -0.05 0.69 0.35 -0.55 8.42 8.86 1rjwA1 LYS 280 HA 0.01 0.12 0.96 -0.75 4.32 4.65 1rjwA1 LYS 280 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.92 1rjwA1 LYS 280 HB3 0.00 -0.06 -0.02 -0.04 1.79 1.67 1rjwA1 LYS 280 HG2 -0.01 -0.05 -0.15 -0.04 1.46 1.22 1rjwA1 LYS 280 HG3 -0.02 0.19 -0.22 -0.04 1.46 1.38 1rjwA1 LYS 280 HD2 -0.00 0.05 -0.07 -0.04 1.69 1.62 1rjwA1 LYS 280 HD3 -0.00 -0.09 -0.05 -0.04 1.68 1.50 1rjwA1 LYS 280 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1rjwA1 LYS 280 HE3 -0.00 -0.10 -0.03 -0.04 2.99 2.81 1rjwA1 ILE 281 H 0.04 0.23 0.13 -0.55 8.25 8.10 1rjwA1 ILE 281 HA 0.09 0.28 1.01 -0.75 4.18 4.80 1rjwA1 ILE 281 HB 0.08 -0.03 0.14 -0.04 1.89 2.04 1rjwA1 ILE 281 HG12 0.26 0.06 -0.11 -0.04 1.49 1.66 1rjwA1 ILE 281 HG13 0.15 -0.01 -0.33 -0.04 1.21 0.97 1rjwA1 ILE 281 HG23 0.10 -0.01 -0.10 -0.04 0.93 0.88 1rjwA1 ILE 281 HD13 0.37 -0.02 -0.09 -0.04 0.88 1.10 1rjwA1 ILE 282 H 0.03 0.65 0.29 -0.55 8.25 8.67 1rjwA1 ILE 282 HA -0.01 0.16 1.04 -0.75 4.18 4.62 1rjwA1 ILE 282 HB -0.00 -0.03 -0.07 -0.04 1.89 1.74 1rjwA1 ILE 282 HG12 -0.00 0.04 -0.23 -0.04 1.49 1.27 1rjwA1 ILE 282 HG13 0.01 -0.15 -0.53 -0.04 1.21 0.51 1rjwA1 ILE 282 HG23 -0.02 0.05 -0.07 -0.04 0.93 0.84 1rjwA1 ILE 282 HD13 -0.00 0.02 -0.13 -0.04 0.88 0.73 1rjwA1 GLY 283 H -0.03 0.17 0.20 -0.55 8.43 8.23 1rjwA1 GLY 283 HA2 -0.04 0.19 0.98 -0.51 4.01 4.63 1rjwA1 GLY 283 HA3 -0.06 -0.00 0.33 -0.51 4.01 3.77 1rjwA1 SER 284 H -0.05 0.69 0.33 -0.55 8.46 8.89 1rjwA1 SER 284 HA -0.05 0.09 0.75 -0.75 4.49 4.53 1rjwA1 SER 284 HB2 -0.04 0.05 -0.26 -0.04 3.95 3.66 1rjwA1 SER 284 HB3 -0.04 -0.03 -0.04 -0.04 3.93 3.78 1rjwA1 ILE 285 H -0.05 0.26 0.10 -0.55 8.25 8.00 1rjwA1 ILE 285 HA -0.07 0.13 0.86 -0.75 4.18 4.35 1rjwA1 ILE 285 HB -0.11 -0.00 -0.21 -0.04 1.89 1.52 1rjwA1 ILE 285 HG12 -0.12 0.22 0.05 -0.04 1.49 1.60 1rjwA1 ILE 285 HG13 -0.22 -0.04 -0.03 -0.04 1.21 0.88 1rjwA1 ILE 285 HG23 -0.12 -0.02 -0.19 -0.04 0.93 0.56 1rjwA1 ILE 285 HD13 -0.14 -0.05 0.13 -0.04 0.88 0.78 1rjwA1 VAL 286 H -0.05 0.09 0.14 -0.55 8.24 7.87 1rjwA1 VAL 286 HA 0.02 0.02 0.28 -0.75 4.13 3.70 1rjwA1 VAL 286 HB 0.12 -0.04 0.24 -0.04 2.12 2.41 1rjwA1 VAL 286 HG13 -0.06 -0.01 0.05 -0.04 0.97 0.90 1rjwA1 VAL 286 HG23 0.11 0.01 -0.22 -0.04 0.95 0.80 1rjwA1 GLY 287 H 0.09 0.24 0.22 -0.55 8.43 8.44 1rjwA1 GLY 287 HA2 0.02 0.10 0.41 -0.51 4.01 4.03 1rjwA1 GLY 287 HA3 0.04 0.06 0.30 -0.51 4.01 3.90 1rjwA1 THR 288 H 0.04 0.15 0.14 -0.55 8.28 8.07 1rjwA1 THR 288 HA 0.08 0.11 0.44 -0.75 4.39 4.26 1rjwA1 THR 288 HB 0.05 -0.05 0.19 -0.04 4.32 4.47 1rjwA1 THR 288 HG23 0.04 0.05 0.04 -0.04 1.22 1.31 1rjwA1 ARG 289 H 0.07 0.16 0.17 -0.55 8.46 8.30 1rjwA1 ARG 289 HA 0.06 0.18 0.45 -0.75 4.34 4.27 1rjwA1 ARG 289 HB2 0.02 -0.08 0.16 -0.04 1.90 1.95 1rjwA1 ARG 289 HB3 0.01 0.09 0.01 -0.04 1.80 1.87 1rjwA1 ARG 289 HG2 0.08 0.17 0.01 -0.04 1.67 1.89 1rjwA1 ARG 289 HG3 0.13 -0.10 0.07 -0.04 1.67 1.73 1rjwA1 ARG 289 HD2 -0.12 0.10 0.08 -0.04 3.22 3.25 1rjwA1 ARG 289 HD3 -0.14 0.08 0.13 -0.04 3.22 3.26 1rjwA1 LYS 290 H 0.03 0.03 -0.09 -0.55 8.42 7.84 1rjwA1 LYS 290 HA 0.02 0.14 0.42 -0.75 4.32 4.15 1rjwA1 LYS 290 HB2 0.02 -0.05 0.12 -0.04 1.87 1.93 1rjwA1 LYS 290 HB3 0.04 0.06 -0.03 -0.04 1.79 1.82 1rjwA1 LYS 290 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 1rjwA1 LYS 290 HG3 0.02 0.06 0.01 -0.04 1.46 1.51 1rjwA1 LYS 290 HD2 0.05 0.03 -0.10 -0.04 1.69 1.62 1rjwA1 LYS 290 HD3 0.02 -0.05 0.06 -0.04 1.68 1.67 1rjwA1 LYS 290 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1rjwA1 LYS 290 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1rjwA1 ASP 291 H 0.06 -0.03 -0.26 -0.55 8.40 7.62 1rjwA1 ASP 291 HA 0.21 0.12 0.32 -0.75 4.63 4.53 1rjwA1 ASP 291 HB2 0.07 0.08 0.00 -0.04 2.71 2.82 1rjwA1 ASP 291 HB3 0.12 0.09 -0.03 -0.04 2.70 2.84 1rjwA1 LEU 292 H 0.03 0.42 -0.41 -0.55 8.37 7.87 1rjwA1 LEU 292 HA -0.05 -0.00 0.35 -0.75 4.35 3.90 1rjwA1 LEU 292 HB2 -0.02 0.03 -0.00 -0.04 1.64 1.61 1rjwA1 LEU 292 HB3 -0.04 0.11 0.08 -0.04 1.64 1.76 1rjwA1 LEU 292 HG -0.37 0.04 -0.22 -0.04 1.64 1.04 1rjwA1 LEU 292 HD13 -0.49 -0.04 -0.10 -0.04 0.93 0.26 1rjwA1 LEU 292 HD23 -0.13 0.01 -0.03 -0.04 0.89 0.70 1rjwA1 GLN 293 H -0.01 0.48 -0.16 -0.55 8.47 8.23 1rjwA1 GLN 293 HA -0.06 0.07 0.44 -0.75 4.36 4.06 1rjwA1 GLN 293 HB2 -0.01 0.08 0.18 -0.04 2.15 2.36 1rjwA1 GLN 293 HB3 -0.02 -0.03 0.01 -0.04 2.02 1.94 1rjwA1 GLN 293 HG2 -0.00 -0.00 0.05 -0.04 2.40 2.41 1rjwA1 GLN 293 HG3 -0.00 0.22 0.12 -0.04 2.39 2.68 1rjwA1 GLN 293 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.91 1rjwA1 GLN 293 HE22 0.02 0.01 0.02 -0.04 7.69 7.69 1rjwA1 GLU 294 H 0.01 0.56 -0.17 -0.55 8.60 8.46 1rjwA1 GLU 294 HA -0.08 0.03 0.41 -0.75 4.29 3.90 1rjwA1 GLU 294 HB2 0.17 0.10 0.11 -0.04 2.09 2.43 1rjwA1 GLU 294 HB3 0.09 0.01 -0.05 -0.04 1.99 1.99 1rjwA1 GLU 294 HG2 0.05 -0.00 -0.00 -0.04 2.34 2.35 1rjwA1 GLU 294 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 1rjwA1 ALA 295 H -0.11 0.45 -0.27 -0.55 8.40 7.93 1rjwA1 ALA 295 HA -0.22 0.05 0.36 -0.75 4.34 3.78 1rjwA1 ALA 295 HB3 -0.14 0.01 -0.04 -0.04 1.41 1.20 1rjwA1 LEU 296 H -0.07 0.59 -0.19 -0.55 8.37 8.16 1rjwA1 LEU 296 HA 0.01 -0.02 0.41 -0.75 4.35 4.00 1rjwA1 LEU 296 HB2 -0.06 0.15 0.16 -0.04 1.64 1.84 1rjwA1 LEU 296 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.54 1rjwA1 LEU 296 HG -0.21 0.04 -0.03 -0.04 1.64 1.40 1rjwA1 LEU 296 HD13 -0.27 0.00 -0.12 -0.04 0.93 0.50 1rjwA1 LEU 296 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 1rjwA1 GLN 297 H -0.07 0.48 -0.31 -0.55 8.47 8.03 1rjwA1 GLN 297 HA -0.08 -0.03 0.38 -0.75 4.36 3.87 1rjwA1 GLN 297 HB2 -0.13 0.10 0.12 -0.04 2.15 2.20 1rjwA1 GLN 297 HB3 -0.30 0.15 0.10 -0.04 2.02 1.93 1rjwA1 GLN 297 HG2 -0.18 -0.01 -0.02 -0.04 2.40 2.15 1rjwA1 GLN 297 HG3 -0.25 0.01 -0.11 -0.04 2.39 2.00 1rjwA1 GLN 297 HE21 -0.07 -0.04 -0.03 -0.04 6.97 6.79 1rjwA1 GLN 297 HE22 -0.11 0.04 -0.04 -0.04 7.69 7.54 1rjwA1 PHE 298 H 0.03 0.41 -0.26 -0.55 8.34 7.97 1rjwA1 PHE 298 HA -0.05 0.06 0.36 -0.75 4.62 4.24 1rjwA1 PHE 298 HB2 0.03 0.15 0.09 -0.04 3.15 3.39 1rjwA1 PHE 298 HB3 -0.14 -0.05 -0.10 -0.04 3.06 2.74 1rjwA1 PHE 298 HD2 -0.15 0.04 0.00 -0.04 7.28 7.13 1rjwA1 PHE 298 HE2 -0.05 0.03 -0.07 -0.04 7.38 7.25 1rjwA1 PHE 298 HZ 0.09 0.01 -0.07 -0.04 7.32 7.31 1rjwA1 ALA 299 H 0.08 0.32 -0.33 -0.55 8.40 7.93 1rjwA1 ALA 299 HA -0.02 0.08 0.50 -0.75 4.34 4.14 1rjwA1 ALA 299 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1rjwA1 ALA 300 H -0.01 0.61 -0.06 -0.55 8.40 8.39 1rjwA1 ALA 300 HA -0.02 0.02 0.30 -0.75 4.34 3.89 1rjwA1 ALA 300 HB3 -0.04 -0.00 0.05 -0.04 1.41 1.38 1rjwA1 GLU 301 H -0.03 0.34 -0.52 -0.55 8.60 7.84 1rjwA1 GLU 301 HA -0.03 0.07 0.62 -0.75 4.29 4.19 1rjwA1 GLU 301 HB2 -0.04 0.08 0.11 -0.04 2.09 2.20 1rjwA1 GLU 301 HB3 -0.03 -0.03 0.12 -0.04 1.99 2.01 1rjwA1 GLU 301 HG2 -0.06 -0.05 0.01 -0.04 2.34 2.19 1rjwA1 GLU 301 HG3 -0.09 0.02 -0.05 -0.04 2.34 2.17 1rjwA1 GLY 302 H -0.01 0.51 -0.41 -0.55 8.43 7.97 1rjwA1 GLY 302 HA2 -0.01 0.03 0.29 -0.51 4.01 3.81 1rjwA1 GLY 302 HA3 -0.01 0.04 0.45 -0.51 4.01 3.98 1rjwA1 LYS 303 H 0.01 0.42 -0.07 -0.55 8.42 8.23 1rjwA1 LYS 303 HA -0.02 0.16 0.64 -0.75 4.32 4.35 1rjwA1 LYS 303 HB2 0.12 -0.00 0.02 -0.04 1.87 1.96 1rjwA1 LYS 303 HB3 0.01 -0.00 0.06 -0.04 1.79 1.82 1rjwA1 LYS 303 HG2 0.04 0.01 -0.04 -0.04 1.46 1.43 1rjwA1 LYS 303 HG3 0.04 0.05 -0.17 -0.04 1.46 1.34 1rjwA1 LYS 303 HD2 0.31 -0.05 0.01 -0.04 1.69 1.92 1rjwA1 LYS 303 HD3 0.20 0.03 0.04 -0.04 1.68 1.91 1rjwA1 LYS 303 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1rjwA1 LYS 303 HE3 0.08 -0.02 0.01 -0.04 2.99 3.01 1rjwA1 VAL 304 H -0.07 0.20 -0.12 -0.55 8.24 7.70 1rjwA1 VAL 304 HA -0.18 0.20 0.77 -0.75 4.13 4.17 1rjwA1 VAL 304 HB -0.30 -0.07 -0.16 -0.04 2.12 1.55 1rjwA1 VAL 304 HG13 -0.42 -0.02 -0.19 -0.04 0.97 0.30 1rjwA1 VAL 304 HG23 -0.85 -0.00 -0.42 -0.04 0.95 -0.36 1rjwA1 LYS 305 H -0.08 0.30 0.07 -0.55 8.42 8.16 1rjwA1 LYS 305 HA -0.01 0.11 0.75 -0.75 4.32 4.41 1rjwA1 LYS 305 HB2 0.01 0.01 -0.04 -0.04 1.87 1.81 1rjwA1 LYS 305 HB3 0.02 -0.00 -0.06 -0.04 1.79 1.70 1rjwA1 LYS 305 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.35 1rjwA1 LYS 305 HG3 -0.02 0.02 -0.79 -0.04 1.46 0.62 1rjwA1 LYS 305 HD2 -0.01 0.01 -0.14 -0.04 1.69 1.52 1rjwA1 LYS 305 HD3 0.00 -0.06 -0.08 -0.04 1.68 1.50 1rjwA1 LYS 305 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1rjwA1 LYS 305 HE3 -0.01 0.19 -0.13 -0.04 2.99 3.00 1rjwA1 THR 306 H 0.04 0.17 0.08 -0.55 8.28 8.02 1rjwA1 THR 306 HA 0.12 0.13 0.69 -0.75 4.39 4.57 1rjwA1 THR 306 HB 0.09 0.02 -0.05 -0.04 4.32 4.34 1rjwA1 THR 306 HG23 0.13 0.01 -0.10 -0.04 1.22 1.23 1rjwA1 ILE 307 H 0.65 0.13 0.11 -0.55 8.25 8.58 1rjwA1 ILE 307 HA 0.05 0.13 0.58 -0.75 4.18 4.19 1rjwA1 ILE 307 HB -0.23 -0.12 0.17 -0.04 1.89 1.67 1rjwA1 ILE 307 HG12 0.00 0.06 -0.03 -0.04 1.49 1.48 1rjwA1 ILE 307 HG13 0.08 0.03 -0.03 -0.04 1.21 1.25 1rjwA1 ILE 307 HG23 -0.05 0.01 -0.11 -0.04 0.93 0.74 1rjwA1 ILE 307 HD13 -0.17 -0.00 -0.04 -0.04 0.88 0.62 1rjwA1 ILE 308 H 0.04 0.23 0.20 -0.55 8.25 8.16 1rjwA1 ILE 308 HA 0.04 0.33 1.26 -0.75 4.18 5.06 1rjwA1 ILE 308 HB 0.03 -0.04 -0.08 -0.04 1.89 1.76 1rjwA1 ILE 308 HG12 0.04 0.09 -0.03 -0.04 1.49 1.55 1rjwA1 ILE 308 HG13 0.02 -0.02 -0.16 -0.04 1.21 1.00 1rjwA1 ILE 308 HG23 0.07 0.03 -0.35 -0.04 0.93 0.65 1rjwA1 ILE 308 HD13 0.03 0.02 -0.21 -0.04 0.88 0.68 1rjwA1 GLU 309 H 0.01 0.56 0.36 -0.55 8.60 8.99 1rjwA1 GLU 309 HA -0.00 0.13 0.83 -0.75 4.29 4.50 1rjwA1 GLU 309 HB2 -0.01 0.05 -0.09 -0.04 2.09 2.01 1rjwA1 GLU 309 HB3 -0.01 -0.06 0.08 -0.04 1.99 1.96 1rjwA1 GLU 309 HG2 -0.02 0.08 -0.26 -0.04 2.34 2.10 1rjwA1 GLU 309 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.30 1rjwA1 VAL 310 H -0.01 0.18 0.13 -0.55 8.24 7.99 1rjwA1 VAL 310 HA -0.02 0.31 0.93 -0.75 4.13 4.59 1rjwA1 VAL 310 HB -0.01 -0.01 0.12 -0.04 2.12 2.18 1rjwA1 VAL 310 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.78 1rjwA1 VAL 310 HG23 0.00 -0.00 -0.08 -0.04 0.95 0.84 1rjwA1 GLN 311 H -0.06 0.61 0.35 -0.55 8.47 8.82 1rjwA1 GLN 311 HA -0.05 0.18 0.80 -0.75 4.36 4.54 1rjwA1 GLN 311 HB2 -0.09 -0.05 -0.10 -0.04 2.15 1.86 1rjwA1 GLN 311 HB3 -0.08 0.03 -0.04 -0.04 2.02 1.88 1rjwA1 GLN 311 HG2 -0.04 0.02 -0.68 -0.04 2.40 1.66 1rjwA1 GLN 311 HG3 -0.06 -0.05 -0.19 -0.04 2.39 2.05 1rjwA1 GLN 311 HE21 -0.03 -0.04 0.03 -0.04 6.97 6.88 1rjwA1 GLN 311 HE22 -0.03 0.26 0.06 -0.04 7.69 7.94 1rjwA1 PRO 312 HA -0.08 0.24 0.64 -0.51 4.44 4.72 1rjwA1 PRO 312 HB2 -0.06 -0.07 0.05 -0.04 2.28 2.16 1rjwA1 PRO 312 HB3 -0.05 0.11 0.11 -0.04 2.02 2.14 1rjwA1 PRO 312 HG2 -0.06 -0.11 0.05 -0.04 2.03 1.86 1rjwA1 PRO 312 HG3 -0.04 0.11 0.06 -0.04 2.03 2.12 1rjwA1 PRO 312 HD2 -0.06 0.12 0.23 -0.04 3.68 3.94 1rjwA1 PRO 312 HD3 -0.05 0.20 0.14 -0.04 3.65 3.90 1rjwA1 LEU 313 H -0.10 0.37 0.18 -0.55 8.37 8.27 1rjwA1 LEU 313 HA -0.20 0.06 0.29 -0.75 4.35 3.75 1rjwA1 LEU 313 HB2 -0.11 0.10 -0.00 -0.04 1.64 1.58 1rjwA1 LEU 313 HB3 -0.08 -0.03 0.03 -0.04 1.64 1.52 1rjwA1 LEU 313 HG -0.09 -0.03 -0.31 -0.04 1.64 1.18 1rjwA1 LEU 313 HD13 -0.19 0.00 -0.04 -0.04 0.93 0.67 1rjwA1 LEU 313 HD23 -0.04 0.01 -0.22 -0.04 0.89 0.59 1rjwA1 GLU 314 H -0.08 0.09 -0.25 -0.55 8.60 7.82 1rjwA1 GLU 314 HA -0.06 0.08 0.33 -0.75 4.29 3.88 1rjwA1 GLU 314 HB2 -0.05 -0.01 -0.02 -0.04 2.09 1.97 1rjwA1 GLU 314 HB3 -0.04 0.05 0.03 -0.04 1.99 1.98 1rjwA1 GLU 314 HG2 -0.03 0.05 0.00 -0.04 2.34 2.31 1rjwA1 GLU 314 HG3 -0.04 0.06 0.02 -0.04 2.34 2.34 1rjwA1 LYS 315 H -0.10 0.46 -0.48 -0.55 8.42 7.75 1rjwA1 LYS 315 HA -0.07 0.14 0.70 -0.75 4.32 4.33 1rjwA1 LYS 315 HB2 -0.09 0.17 0.03 -0.04 1.87 1.94 1rjwA1 LYS 315 HB3 -0.08 -0.09 0.13 -0.04 1.79 1.72 1rjwA1 LYS 315 HG2 -0.05 0.01 -0.00 -0.04 1.46 1.38 1rjwA1 LYS 315 HG3 -0.05 -0.04 -0.07 -0.04 1.46 1.26 1rjwA1 LYS 315 HD2 -0.05 0.01 0.04 -0.04 1.69 1.66 1rjwA1 LYS 315 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 1rjwA1 LYS 315 HE2 -0.03 0.03 0.01 -0.04 2.99 2.96 1rjwA1 LYS 315 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 1rjwA1 ILE 316 H -0.17 0.55 -0.36 -0.55 8.25 7.72 1rjwA1 ILE 316 HA -0.35 0.01 0.27 -0.75 4.18 3.37 1rjwA1 ILE 316 HB -0.34 0.15 0.11 -0.04 1.89 1.77 1rjwA1 ILE 316 HG12 -0.28 0.05 -0.06 -0.04 1.49 1.16 1rjwA1 ILE 316 HG13 -0.80 -0.03 -0.26 -0.04 1.21 0.08 1rjwA1 ILE 316 HG23 -0.13 0.02 -0.03 -0.04 0.93 0.76 1rjwA1 ILE 316 HD13 -0.74 -0.03 -0.01 -0.04 0.88 0.07 1rjwA1 ASN 317 H -0.12 0.25 -0.15 -0.55 8.53 7.97 1rjwA1 ASN 317 HA -0.00 0.05 0.43 -0.75 4.76 4.48 1rjwA1 ASN 317 HB2 -0.02 0.05 0.06 -0.04 2.88 2.93 1rjwA1 ASN 317 HB3 0.04 0.04 0.03 -0.04 2.79 2.86 1rjwA1 ASN 317 HD21 0.02 0.49 0.11 -0.04 7.03 7.61 1rjwA1 ASN 317 HD22 -0.01 0.01 0.07 -0.04 7.74 7.77 1rjwA1 GLU 318 H -0.07 0.17 -0.38 -0.55 8.60 7.77 1rjwA1 GLU 318 HA -0.01 0.07 0.43 -0.75 4.29 4.04 1rjwA1 GLU 318 HB2 -0.06 0.23 0.18 -0.04 2.09 2.40 1rjwA1 GLU 318 HB3 -0.03 -0.01 -0.03 -0.04 1.99 1.88 1rjwA1 GLU 318 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 1rjwA1 GLU 318 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.28 1rjwA1 VAL 319 H -0.12 0.55 -0.09 -0.55 8.24 8.03 1rjwA1 VAL 319 HA -0.04 0.02 0.29 -0.75 4.13 3.64 1rjwA1 VAL 319 HB -0.27 0.16 0.12 -0.04 2.12 2.09 1rjwA1 VAL 319 HG13 -0.06 -0.03 -0.19 -0.04 0.97 0.64 1rjwA1 VAL 319 HG23 -0.12 0.05 -0.09 -0.04 0.95 0.75 1rjwA1 PHE 320 H -0.11 0.59 -0.11 -0.55 8.34 8.15 1rjwA1 PHE 320 HA -0.08 -0.04 0.35 -0.75 4.62 4.10 1rjwA1 PHE 320 HB2 -0.01 0.10 0.11 -0.04 3.15 3.31 1rjwA1 PHE 320 HB3 -0.04 0.01 -0.04 -0.04 3.06 2.95 1rjwA1 PHE 320 HD2 -0.04 -0.02 -0.07 -0.04 7.28 7.12 1rjwA1 PHE 320 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.26 1rjwA1 PHE 320 HZ 0.14 -0.02 -0.15 -0.04 7.32 7.24 1rjwA1 ASP 321 H 0.11 0.43 -0.41 -0.55 8.40 7.98 1rjwA1 ASP 321 HA 0.08 0.02 0.41 -0.75 4.63 4.38 1rjwA1 ASP 321 HB2 0.05 0.23 0.27 -0.04 2.71 3.22 1rjwA1 ASP 321 HB3 0.03 0.02 0.09 -0.04 2.70 2.80 1rjwA1 ARG 322 H 0.03 0.56 -0.06 -0.55 8.46 8.44 1rjwA1 ARG 322 HA 0.02 0.04 0.37 -0.75 4.34 4.02 1rjwA1 ARG 322 HB2 0.01 0.05 -0.06 -0.04 1.90 1.85 1rjwA1 ARG 322 HB3 0.01 0.00 -0.03 -0.04 1.80 1.74 1rjwA1 ARG 322 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.57 1rjwA1 ARG 322 HG3 0.00 0.32 -0.03 -0.04 1.67 1.92 1rjwA1 ARG 322 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.17 1rjwA1 ARG 322 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.07 1rjwA1 MET 323 H 0.04 0.41 -0.53 -0.55 8.47 7.85 1rjwA1 MET 323 HA 0.00 -0.05 0.39 -0.75 4.52 4.12 1rjwA1 MET 323 HB2 0.03 0.15 0.07 -0.04 2.15 2.36 1rjwA1 MET 323 HB3 -0.01 0.17 0.17 -0.04 2.03 2.32 1rjwA1 MET 323 HG2 -0.37 -0.01 -0.07 -0.04 2.63 2.14 1rjwA1 MET 323 HG3 -0.30 -0.05 0.02 -0.04 2.56 2.19 1rjwA1 MET 323 HE3 -0.07 0.02 -0.14 -0.04 2.10 1.87 1rjwA1 LEU 324 H 0.03 0.61 0.01 -0.55 8.37 8.48 1rjwA1 LEU 324 HA 0.05 -0.01 0.42 -0.75 4.35 4.05 1rjwA1 LEU 324 HB2 0.05 0.16 0.16 -0.04 1.64 1.97 1rjwA1 LEU 324 HB3 0.05 -0.03 0.03 -0.04 1.64 1.65 1rjwA1 LEU 324 HG -0.01 0.09 0.10 -0.04 1.64 1.78 1rjwA1 LEU 324 HD13 0.13 -0.01 -0.01 -0.04 0.93 1.00 1rjwA1 LEU 324 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 1rjwA1 LYS 325 H 0.04 0.28 -0.45 -0.55 8.42 7.73 1rjwA1 LYS 325 HA 0.04 0.17 0.77 -0.75 4.32 4.54 1rjwA1 LYS 325 HB2 0.03 0.02 0.07 -0.04 1.87 1.94 1rjwA1 LYS 325 HB3 0.03 -0.03 0.14 -0.04 1.79 1.88 1rjwA1 LYS 325 HG2 0.03 0.01 -0.09 -0.04 1.46 1.37 1rjwA1 LYS 325 HG3 0.04 0.04 -0.08 -0.04 1.46 1.42 1rjwA1 LYS 325 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1rjwA1 LYS 325 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 1rjwA1 LYS 325 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.93 1rjwA1 LYS 325 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1rjwA1 GLY 326 H 0.06 0.44 -0.50 -0.55 8.43 7.89 1rjwA1 GLY 326 HA2 0.07 -0.00 0.37 -0.51 4.01 3.94 1rjwA1 GLY 326 HA3 0.05 -0.03 0.38 -0.51 4.01 3.89 1rjwA1 GLN 327 H 0.03 0.81 -0.14 -0.55 8.47 8.62 1rjwA1 GLN 327 HA 0.02 0.14 0.66 -0.75 4.36 4.43 1rjwA1 GLN 327 HB2 0.02 -0.01 0.11 -0.04 2.15 2.23 1rjwA1 GLN 327 HB3 0.01 -0.07 0.18 -0.04 2.02 2.10 1rjwA1 GLN 327 HG2 0.01 0.01 -0.02 -0.04 2.40 2.36 1rjwA1 GLN 327 HG3 0.02 0.10 -0.10 -0.04 2.39 2.36 1rjwA1 GLN 327 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1rjwA1 GLN 327 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 1rjwA1 ILE 328 H 0.03 0.13 -0.52 -0.55 8.25 7.35 1rjwA1 ILE 328 HA 0.01 0.21 0.94 -0.75 4.18 4.58 1rjwA1 ILE 328 HB 0.03 -0.04 -0.02 -0.04 1.89 1.82 1rjwA1 ILE 328 HG12 0.00 0.08 -0.28 -0.04 1.49 1.25 1rjwA1 ILE 328 HG13 0.01 -0.02 -0.65 -0.04 1.21 0.52 1rjwA1 ILE 328 HG23 0.01 -0.00 -0.42 -0.04 0.93 0.47 1rjwA1 ILE 328 HD13 -0.01 -0.00 -0.16 -0.04 0.88 0.66 1rjwA1 ASN 329 H -0.00 0.25 -0.02 -0.55 8.53 8.20 1rjwA1 ASN 329 HA -0.01 0.07 0.77 -0.75 4.76 4.84 1rjwA1 ASN 329 HB2 -0.03 0.03 0.12 -0.04 2.88 2.96 1rjwA1 ASN 329 HB3 -0.04 -0.01 0.00 -0.04 2.79 2.71 1rjwA1 ASN 329 HD21 -0.00 0.03 -0.07 -0.04 7.03 6.94 1rjwA1 ASN 329 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.69 1rjwA1 GLY 330 H -0.02 0.08 0.06 -0.55 8.43 8.00 1rjwA1 GLY 330 HA2 -0.12 -0.02 0.25 -0.51 4.01 3.62 1rjwA1 GLY 330 HA3 -0.06 0.28 0.79 -0.51 4.01 4.51 1rjwA1 ARG 331 H 0.06 0.77 0.36 -0.55 8.46 9.11 1rjwA1 ARG 331 HA 0.07 0.15 1.02 -0.75 4.34 4.82 1rjwA1 ARG 331 HB2 0.11 0.05 0.03 -0.04 1.90 2.05 1rjwA1 ARG 331 HB3 0.08 0.00 0.05 -0.04 1.80 1.89 1rjwA1 ARG 331 HG2 0.18 -0.07 -0.37 -0.04 1.67 1.37 1rjwA1 ARG 331 HG3 0.15 0.02 -0.03 -0.04 1.67 1.77 1rjwA1 ARG 331 HD2 0.11 0.07 0.13 -0.04 3.22 3.48 1rjwA1 ARG 331 HD3 0.14 -0.13 -0.02 -0.04 3.22 3.17 1rjwA1 VAL 332 H 0.03 0.18 0.21 -0.55 8.24 8.11 1rjwA1 VAL 332 HA -0.00 0.31 1.06 -0.75 4.13 4.74 1rjwA1 VAL 332 HB -0.03 -0.08 0.10 -0.04 2.12 2.08 1rjwA1 VAL 332 HG13 -0.07 0.02 -0.21 -0.04 0.97 0.67 1rjwA1 VAL 332 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.74 1rjwA1 VAL 333 H -0.02 0.73 0.32 -0.55 8.24 8.73 1rjwA1 VAL 333 HA -0.02 0.11 0.98 -0.75 4.13 4.45 1rjwA1 VAL 333 HB 0.01 -0.03 0.02 -0.04 2.12 2.07 1rjwA1 VAL 333 HG13 0.01 0.01 -0.25 -0.04 0.97 0.70 1rjwA1 VAL 333 HG23 0.04 0.03 -0.23 -0.04 0.95 0.75 1rjwA1 LEU 334 H -0.09 0.75 0.26 -0.55 8.37 8.74 1rjwA1 LEU 334 HA -0.12 0.40 0.77 -0.75 4.35 4.65 1rjwA1 LEU 334 HB2 -0.22 -0.01 0.04 -0.04 1.64 1.42 1rjwA1 LEU 334 HB3 -0.22 -0.03 -0.12 -0.04 1.64 1.23 1rjwA1 LEU 334 HG -0.28 -0.01 -0.09 -0.04 1.64 1.22 1rjwA1 LEU 334 HD13 -0.82 -0.01 -0.10 -0.04 0.93 -0.04 1rjwA1 LEU 334 HD23 -0.24 0.00 -0.26 -0.04 0.89 0.35 1rjwA1 THR 335 H -0.09 0.46 0.26 -0.55 8.28 8.36 1rjwA1 THR 335 HA -0.07 0.26 0.97 -0.75 4.39 4.80 1rjwA1 THR 335 HB -0.04 0.02 0.00 -0.04 4.32 4.26 1rjwA1 THR 335 HG23 -0.05 0.01 -0.09 -0.04 1.22 1.05 1rjwA1 LEU 336 H -0.10 0.52 -0.03 -0.55 8.37 8.21 1rjwA1 LEU 336 HA -0.08 0.05 0.84 -0.75 4.35 4.41 1rjwA1 LEU 336 HB2 -0.12 0.16 -0.15 -0.04 1.64 1.49 1rjwA1 LEU 336 HB3 -0.10 0.01 0.06 -0.04 1.64 1.57 1rjwA1 LEU 336 HG -0.10 -0.11 -0.26 -0.04 1.64 1.13 1rjwA1 LEU 336 HD13 -0.11 -0.06 -0.48 -0.04 0.93 0.24 1rjwA1 LEU 336 HD23 -0.05 0.05 -0.28 -0.04 0.89 0.56 1rjwA1 GLU 337 H -0.07 0.06 -0.31 -0.55 8.60 7.73 1rjwA1 GLU 337 HA -0.08 0.24 0.76 -0.75 4.29 4.45 1rjwA1 GLU 337 HB2 -0.06 0.02 0.13 -0.04 2.09 2.13 1rjwA1 GLU 337 HB3 -0.04 -0.04 0.20 -0.04 1.99 2.06 1rjwA1 GLU 337 HG2 -0.03 -0.02 0.06 -0.04 2.34 2.31 1rjwA1 GLU 337 HG3 -0.03 -0.02 0.08 -0.04 2.34 2.32 1rjwA1 ASP 338 H -0.06 0.67 -0.24 -0.55 8.40 8.23 1rjwA1 ASP 338 HA -0.03 0.09 0.49 -0.75 4.63 4.42 1rjwA1 ASP 338 HB2 -0.04 0.06 -0.29 -0.04 2.71 2.40 1rjwA1 ASP 338 HB3 -0.04 -0.04 -0.15 -0.04 2.70 2.42 1rjwA1 LYS 339 H -0.02 0.16 0.03 -0.55 8.42 8.03 1rjwA1 LYS 339 HA -0.02 0.29 0.84 -0.75 4.32 4.67 1rjwA1 LYS 339 HB2 -0.00 0.00 0.07 -0.04 1.87 1.90 1rjwA1 LYS 339 HB3 0.01 0.05 0.06 -0.04 1.79 1.87 1rjwA1 LYS 339 HG2 -0.01 0.10 -0.14 -0.04 1.46 1.37 1rjwA1 LYS 339 HG3 -0.02 -0.08 -0.23 -0.04 1.46 1.09 1rjwA1 LYS 339 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.62 1rjwA1 LYS 339 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 1rjwA1 LYS 339 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1rjwA1 LYS 339 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94