============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 27 0.840 -0.684 49.383 62.560 -99.200 -91.000 PHE 29 1.000 5.954 50.643 63.403 -99.200 -91.000 TYR 32 0.840 -3.191 52.491 66.379 -99.200 -91.000 TRP 33 1.040 1.792 52.841 73.541 -99.200 -91.000 TRP6 33 1.020 3.899 52.882 74.582 -99.200 -91.000 TRP 36 1.040 7.440 43.151 71.384 -99.200 -91.000 TRP6 36 1.020 7.877 41.761 69.534 -99.200 -91.000 HIS 43 0.900 4.391 26.261 82.014 -99.200 -91.000 TRP 47 1.040 1.951 43.575 78.207 -99.200 -91.000 TRP6 47 1.020 2.939 45.274 79.519 -99.200 -91.000 TYR 59 0.840 5.398 49.164 82.228 -99.200 -91.000 TYR 60 0.840 11.816 47.222 78.213 -99.200 -91.000 PHE 64 1.000 9.375 38.721 80.758 -99.200 -91.000 PHE 70 1.000 9.823 45.302 74.536 -99.200 -91.000 TYR 80 0.840 13.798 45.141 64.156 -99.200 -91.000 TYR 94 0.840 9.567 34.577 73.221 -99.200 -91.000 TYR 95 0.840 1.468 34.348 70.172 -99.200 -91.000 TYR 103 0.840 -2.886 43.337 74.189 -99.200 -91.000 TYR 105 0.840 -6.386 44.499 63.691 -99.200 -91.000 TRP 106 1.040 -3.658 38.907 69.437 -99.200 -91.000 TRP6 106 1.020 -2.406 38.336 71.321 -99.200 -91.000 PHE 125 1.000 15.312 3.391 63.794 -99.200 -91.000 TYR 148 0.840 12.665 15.334 64.817 -99.200 -91.000 PHE 149 1.000 17.861 21.085 68.207 -99.200 -91.000 TRP 157 1.040 1.465 7.567 57.759 -99.200 -91.000 TRP6 157 1.020 2.625 5.565 58.276 -99.200 -91.000 HIS 167 0.900 -5.165 9.146 65.649 -99.200 -91.000 PHE 169 1.000 0.053 9.307 68.609 -99.200 -91.000 TYR 178 0.840 12.655 18.617 69.610 -99.200 -91.000 HIS 202 0.900 15.385 17.630 60.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mlbB1 GLN 1 HA -0.02 -0.05 0.20 -0.75 4.36 3.74 1mlbB1 GLN 1 HB2 0.01 0.06 -0.06 -0.04 2.15 2.11 1mlbB1 GLN 1 HB3 0.01 -0.02 0.04 -0.04 2.02 2.01 1mlbB1 GLN 1 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.33 1mlbB1 GLN 1 HG3 0.00 -0.04 -0.14 -0.04 2.39 2.17 1mlbB1 GLN 1 HE21 0.02 0.01 -0.02 -0.04 6.97 6.93 1mlbB1 GLN 1 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 1mlbB1 VAL 2 H -0.15 0.06 0.09 -0.55 8.24 7.69 1mlbB1 VAL 2 HA -0.08 0.34 0.76 -0.75 4.13 4.39 1mlbB1 VAL 2 HB -1.16 -0.05 0.15 -0.04 2.12 1.02 1mlbB1 VAL 2 HG13 -0.73 -0.02 -0.12 -0.04 0.97 0.06 1mlbB1 VAL 2 HG23 -0.50 0.02 0.04 -0.04 0.95 0.46 1mlbB1 GLN 3 H 0.00 0.42 0.18 -0.55 8.47 8.52 1mlbB1 GLN 3 HA 0.02 0.18 0.90 -0.75 4.36 4.70 1mlbB1 GLN 3 HB2 0.00 0.08 -0.04 -0.04 2.15 2.15 1mlbB1 GLN 3 HB3 0.00 -0.05 -0.18 -0.04 2.02 1.75 1mlbB1 GLN 3 HG2 0.01 -0.02 -0.10 -0.04 2.40 2.25 1mlbB1 GLN 3 HG3 0.03 -0.08 -0.04 -0.04 2.39 2.25 1mlbB1 GLN 3 HE21 0.02 0.01 -0.05 -0.04 6.97 6.90 1mlbB1 GLN 3 HE22 0.02 -0.03 -0.04 -0.04 7.69 7.60 1mlbB1 LEU 4 H 0.05 0.24 0.01 -0.55 8.37 8.12 1mlbB1 LEU 4 HA 0.02 0.33 0.77 -0.75 4.35 4.72 1mlbB1 LEU 4 HB2 0.07 0.10 -0.14 -0.04 1.64 1.62 1mlbB1 LEU 4 HB3 0.01 -0.09 -0.12 -0.04 1.64 1.40 1mlbB1 LEU 4 HG 0.00 -0.01 -0.37 -0.04 1.64 1.22 1mlbB1 LEU 4 HD13 -0.09 -0.01 -0.37 -0.04 0.93 0.41 1mlbB1 LEU 4 HD23 0.11 0.10 -0.12 -0.04 0.89 0.94 1mlbB1 GLN 5 H 0.00 0.62 0.18 -0.55 8.47 8.73 1mlbB1 GLN 5 HA 0.04 0.08 1.03 -0.75 4.36 4.75 1mlbB1 GLN 5 HB2 -0.00 -0.00 0.13 -0.04 2.15 2.23 1mlbB1 GLN 5 HB3 0.01 0.10 -0.05 -0.04 2.02 2.05 1mlbB1 GLN 5 HG2 0.03 0.02 -0.02 -0.04 2.40 2.38 1mlbB1 GLN 5 HG3 0.01 -0.04 -0.12 -0.04 2.39 2.20 1mlbB1 GLN 5 HE21 0.00 0.00 -0.03 -0.04 6.97 6.91 1mlbB1 GLN 5 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 1mlbB1 GLU 6 H 0.06 0.05 0.20 -0.55 8.60 8.37 1mlbB1 GLU 6 HA 0.07 0.28 0.86 -0.75 4.29 4.75 1mlbB1 GLU 6 HB2 0.09 0.17 -0.10 -0.04 2.09 2.21 1mlbB1 GLU 6 HB3 0.15 0.10 0.16 -0.04 1.99 2.36 1mlbB1 GLU 6 HG2 0.06 -0.00 -0.13 -0.04 2.34 2.22 1mlbB1 GLU 6 HG3 0.10 -0.18 0.05 -0.04 2.34 2.27 1mlbB1 SER 7 H 0.10 0.23 0.24 -0.55 8.46 8.49 1mlbB1 SER 7 HA 0.05 0.08 0.63 -0.75 4.49 4.49 1mlbB1 SER 7 HB2 0.06 0.09 0.13 -0.04 3.95 4.18 1mlbB1 SER 7 HB3 0.07 -0.04 0.13 -0.04 3.93 4.05 1mlbB1 GLY 8 H 0.03 0.05 0.16 -0.55 8.43 8.13 1mlbB1 GLY 8 HA2 0.03 0.04 0.35 -0.51 4.01 3.92 1mlbB1 GLY 8 HA3 0.02 0.02 0.38 -0.51 4.01 3.92 1mlbB1 ALA 9 H 0.02 0.03 0.21 -0.55 8.40 8.10 1mlbB1 ALA 9 HA 0.04 0.12 0.50 -0.75 4.34 4.25 1mlbB1 ALA 9 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 1mlbB1 GLU 10 H 0.05 0.69 0.46 -0.55 8.60 9.25 1mlbB1 GLU 10 HA 0.03 0.15 0.87 -0.75 4.29 4.59 1mlbB1 GLU 10 HB2 0.04 -0.06 0.05 -0.04 2.09 2.08 1mlbB1 GLU 10 HB3 0.03 -0.01 -0.07 -0.04 1.99 1.89 1mlbB1 GLU 10 HG2 0.04 0.12 -0.14 -0.04 2.34 2.31 1mlbB1 GLU 10 HG3 0.02 -0.09 -0.10 -0.04 2.34 2.12 1mlbB1 VAL 11 H 0.04 0.26 0.15 -0.55 8.24 8.14 1mlbB1 VAL 11 HA 0.10 0.33 0.85 -0.75 4.13 4.66 1mlbB1 VAL 11 HB 0.07 -0.02 0.19 -0.04 2.12 2.31 1mlbB1 VAL 11 HG13 0.30 0.00 -0.15 -0.04 0.97 1.08 1mlbB1 VAL 11 HG23 -0.04 -0.02 -0.11 -0.04 0.95 0.74 1mlbB1 MET 12 H 0.09 0.56 0.31 -0.55 8.47 8.88 1mlbB1 MET 12 HA 0.05 0.20 0.93 -0.75 4.52 4.94 1mlbB1 MET 12 HB2 0.04 -0.03 -0.21 -0.04 2.15 1.90 1mlbB1 MET 12 HB3 0.02 -0.00 -0.07 -0.04 2.03 1.94 1mlbB1 MET 12 HG2 0.03 -0.07 -0.36 -0.04 2.63 2.19 1mlbB1 MET 12 HG3 0.01 -0.02 -0.25 -0.04 2.56 2.25 1mlbB1 MET 12 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.04 1mlbB1 LYS 13 H 0.03 0.10 0.14 -0.55 8.42 8.13 1mlbB1 LYS 13 HA 0.02 0.23 0.46 -0.75 4.32 4.29 1mlbB1 LYS 13 HB2 0.01 -0.07 0.09 -0.04 1.87 1.87 1mlbB1 LYS 13 HB3 0.00 0.09 -0.01 -0.04 1.79 1.83 1mlbB1 LYS 13 HG2 -0.00 0.02 0.02 -0.04 1.46 1.45 1mlbB1 LYS 13 HG3 0.02 0.12 -0.05 -0.04 1.46 1.51 1mlbB1 LYS 13 HD2 0.02 -0.04 0.03 -0.04 1.69 1.65 1mlbB1 LYS 13 HD3 0.00 -0.03 0.01 -0.04 1.68 1.63 1mlbB1 LYS 13 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 1mlbB1 LYS 13 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 1mlbB1 PRO 14 HA 0.01 0.03 0.27 -0.51 4.44 4.24 1mlbB1 PRO 14 HB2 -0.00 0.08 -0.02 -0.04 2.28 2.29 1mlbB1 PRO 14 HB3 0.00 -0.05 -0.09 -0.04 2.02 1.85 1mlbB1 PRO 14 HG2 -0.01 0.07 0.04 -0.04 2.03 2.09 1mlbB1 PRO 14 HG3 -0.01 -0.02 -0.02 -0.04 2.03 1.94 1mlbB1 PRO 14 HD2 -0.01 0.17 0.03 -0.04 3.68 3.83 1mlbB1 PRO 14 HD3 0.01 0.03 -0.08 -0.04 3.65 3.57 1mlbB1 GLY 15 H -0.00 0.95 0.25 -0.55 8.43 9.07 1mlbB1 GLY 15 HA2 -0.02 -0.05 0.35 -0.51 4.01 3.79 1mlbB1 GLY 15 HA3 -0.01 0.09 0.70 -0.51 4.01 4.28 1mlbB1 ALA 16 H -0.00 0.40 -0.31 -0.55 8.40 7.93 1mlbB1 ALA 16 HA -0.02 0.15 0.69 -0.75 4.34 4.41 1mlbB1 ALA 16 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.45 1mlbB1 SER 17 H -0.02 0.25 0.20 -0.55 8.46 8.34 1mlbB1 SER 17 HA -0.04 0.33 1.04 -0.75 4.49 5.06 1mlbB1 SER 17 HB2 -0.04 -0.07 0.04 -0.04 3.95 3.84 1mlbB1 SER 17 HB3 -0.05 -0.00 -0.19 -0.04 3.93 3.65 1mlbB1 VAL 18 H -0.07 0.62 0.33 -0.55 8.24 8.57 1mlbB1 VAL 18 HA -0.03 0.15 0.89 -0.75 4.13 4.39 1mlbB1 VAL 18 HB -0.03 -0.02 -0.19 -0.04 2.12 1.84 1mlbB1 VAL 18 HG13 -0.10 0.01 -0.12 -0.04 0.97 0.71 1mlbB1 VAL 18 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 1mlbB1 LYS 19 H -0.03 0.24 0.13 -0.55 8.42 8.21 1mlbB1 LYS 19 HA -0.06 0.30 0.91 -0.75 4.32 4.71 1mlbB1 LYS 19 HB2 -0.05 -0.01 -0.05 -0.04 1.87 1.71 1mlbB1 LYS 19 HB3 -0.01 -0.00 0.08 -0.04 1.79 1.82 1mlbB1 LYS 19 HG2 -0.00 -0.03 -0.21 -0.04 1.46 1.17 1mlbB1 LYS 19 HG3 0.00 0.03 -0.19 -0.04 1.46 1.27 1mlbB1 LYS 19 HD2 -0.11 0.02 -0.12 -0.04 1.69 1.44 1mlbB1 LYS 19 HD3 -0.12 -0.01 -0.09 -0.04 1.68 1.42 1mlbB1 LYS 19 HE2 -0.37 -0.01 -0.16 -0.04 2.99 2.41 1mlbB1 LYS 19 HE3 -0.21 0.01 -0.11 -0.04 2.99 2.63 1mlbB1 ILE 20 H -0.07 0.67 0.23 -0.55 8.25 8.53 1mlbB1 ILE 20 HA 0.07 0.09 0.77 -0.75 4.18 4.35 1mlbB1 ILE 20 HB -0.20 -0.00 0.09 -0.04 1.89 1.73 1mlbB1 ILE 20 HG12 0.01 0.09 -0.13 -0.04 1.49 1.42 1mlbB1 ILE 20 HG13 -0.09 -0.11 -0.36 -0.04 1.21 0.61 1mlbB1 ILE 20 HG23 0.21 0.01 -0.13 -0.04 0.93 0.99 1mlbB1 ILE 20 HD13 -0.16 0.01 -0.14 -0.04 0.88 0.55 1mlbB1 SER 21 H 0.13 0.15 0.19 -0.55 8.46 8.38 1mlbB1 SER 21 HA -0.03 0.35 0.90 -0.75 4.49 4.96 1mlbB1 SER 21 HB2 -0.30 0.06 0.05 -0.04 3.95 3.71 1mlbB1 SER 21 HB3 0.16 -0.01 -0.02 -0.04 3.93 4.02 1mlbB1 CYS 22 H -0.04 0.55 0.11 -0.55 8.50 8.58 1mlbB1 CYS 22 HA 0.04 0.15 0.61 -0.75 4.58 4.62 1mlbB1 CYS 22 HB2 -0.02 0.01 -0.20 -0.04 2.97 2.72 1mlbB1 CYS 22 HB3 0.02 -0.06 0.08 -0.04 2.97 2.97 1mlbB1 LYS 23 H -0.03 0.77 0.24 -0.55 8.42 8.84 1mlbB1 LYS 23 HA -0.17 0.15 0.91 -0.75 4.32 4.45 1mlbB1 LYS 23 HB2 -0.07 -0.05 0.11 -0.04 1.87 1.82 1mlbB1 LYS 23 HB3 -0.05 -0.09 0.10 -0.04 1.79 1.71 1mlbB1 LYS 23 HG2 -0.18 0.23 0.22 -0.04 1.46 1.69 1mlbB1 LYS 23 HG3 -0.12 -0.05 0.02 -0.04 1.46 1.27 1mlbB1 LYS 23 HD2 -0.06 -0.08 -0.02 -0.04 1.69 1.49 1mlbB1 LYS 23 HD3 -0.07 -0.06 -0.13 -0.04 1.68 1.37 1mlbB1 LYS 23 HE2 -0.09 -0.05 0.06 -0.04 2.99 2.87 1mlbB1 LYS 23 HE3 -0.09 -0.10 0.03 -0.04 2.99 2.79 1mlbB1 ALA 24 H -0.28 0.83 0.48 -0.55 8.40 8.88 1mlbB1 ALA 24 HA 0.02 0.25 1.06 -0.75 4.34 4.92 1mlbB1 ALA 24 HB3 -0.09 -0.04 0.01 -0.04 1.41 1.26 1mlbB1 THR 25 H 0.07 0.60 0.41 -0.55 8.28 8.81 1mlbB1 THR 25 HA -0.11 0.05 0.71 -0.75 4.39 4.30 1mlbB1 THR 25 HB -0.01 -0.03 0.02 -0.04 4.32 4.25 1mlbB1 THR 25 HG23 -0.02 0.04 0.07 -0.04 1.22 1.27 1mlbB1 GLY 26 H -0.02 0.13 0.23 -0.55 8.43 8.22 1mlbB1 GLY 26 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 1mlbB1 GLY 26 HA3 0.02 0.36 0.24 -0.51 4.01 4.11 1mlbB1 TYR 27 H -0.04 0.22 0.00 -0.55 8.29 7.91 1mlbB1 TYR 27 HA -0.00 0.11 0.46 -0.75 4.56 4.37 1mlbB1 TYR 27 HB2 -0.04 -0.08 0.10 -0.04 3.06 3.00 1mlbB1 TYR 27 HB3 -0.14 0.24 -0.32 -0.04 2.98 2.72 1mlbB1 TYR 27 HD2 -0.03 0.13 -0.27 -0.04 7.15 6.94 1mlbB1 TYR 27 HE2 0.03 0.05 -0.12 -0.04 6.85 6.76 1mlbB1 THR 28 H 0.33 0.21 0.07 -0.55 8.28 8.34 1mlbB1 THR 28 HA -0.01 0.17 0.82 -0.75 4.39 4.61 1mlbB1 THR 28 HB 0.13 0.01 0.18 -0.04 4.32 4.60 1mlbB1 THR 28 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.10 1mlbB1 PHE 29 H -0.05 0.33 0.12 -0.55 8.34 8.19 1mlbB1 PHE 29 HA -0.46 0.08 0.09 -0.75 4.62 3.58 1mlbB1 PHE 29 HB2 -0.38 0.10 0.02 -0.04 3.15 2.85 1mlbB1 PHE 29 HB3 -0.18 0.01 0.11 -0.04 3.06 2.95 1mlbB1 PHE 29 HD2 -0.12 0.01 -0.09 -0.04 7.28 7.04 1mlbB1 PHE 29 HE2 -0.03 -0.02 -0.25 -0.04 7.38 7.03 1mlbB1 PHE 29 HZ -0.02 0.03 -0.43 -0.04 7.32 6.87 1mlbB1 SER 30 H -0.04 0.04 -0.30 -0.55 8.46 7.61 1mlbB1 SER 30 HA -0.39 0.01 0.27 -0.75 4.49 3.63 1mlbB1 SER 30 HB2 -0.09 0.04 -0.09 -0.04 3.95 3.77 1mlbB1 SER 30 HB3 -0.12 0.01 -0.01 -0.04 3.93 3.77 1mlbB1 THR 31 H -0.03 0.47 -0.22 -0.55 8.28 7.95 1mlbB1 THR 31 HA -0.22 0.02 0.44 -0.75 4.39 3.88 1mlbB1 THR 31 HB -0.01 0.17 0.21 -0.04 4.32 4.66 1mlbB1 THR 31 HG23 -0.85 -0.01 -0.03 -0.04 1.22 0.29 1mlbB1 TYR 32 H 0.30 0.18 -0.08 -0.55 8.29 8.14 1mlbB1 TYR 32 HA 0.01 0.08 0.65 -0.75 4.56 4.55 1mlbB1 TYR 32 HB2 0.11 -0.02 -0.07 -0.04 3.06 3.03 1mlbB1 TYR 32 HB3 0.07 0.17 0.07 -0.04 2.98 3.25 1mlbB1 TYR 32 HD2 0.17 0.14 0.03 -0.04 7.15 7.45 1mlbB1 TYR 32 HE2 0.11 -0.05 0.02 -0.04 6.85 6.88 1mlbB1 TRP 33 H 0.36 0.10 0.19 -0.55 7.97 8.08 1mlbB1 TRP 33 HA -0.01 0.25 0.62 -0.75 4.62 4.73 1mlbB1 TRP 33 HB2 0.07 -0.09 0.10 -0.04 3.23 3.26 1mlbB1 TRP 33 HB3 0.06 0.03 -0.17 -0.04 3.23 3.10 1mlbB1 TRP 33 HD1 0.00 0.01 0.04 -0.04 7.22 7.23 1mlbB1 TRP 33 HE1 -0.01 0.02 -0.01 -0.04 10.20 10.15 1mlbB1 TRP 33 HE3 0.04 0.01 -0.38 -0.04 7.59 7.22 1mlbB1 TRP 33 HZ2 0.02 0.01 -0.05 -0.04 7.44 7.37 1mlbB1 TRP 33 HZ3 0.07 0.08 -0.30 -0.04 7.13 6.94 1mlbB1 TRP 33 HH2 0.06 -0.05 -0.23 -0.04 7.19 6.94 1mlbB1 ILE 34 H 0.08 0.59 0.40 -0.55 8.25 8.78 1mlbB1 ILE 34 HA -0.09 0.16 0.83 -0.75 4.18 4.33 1mlbB1 ILE 34 HB -0.04 -0.02 0.23 -0.04 1.89 2.02 1mlbB1 ILE 34 HG12 0.01 0.05 -0.09 -0.04 1.49 1.41 1mlbB1 ILE 34 HG13 0.06 -0.01 0.02 -0.04 1.21 1.25 1mlbB1 ILE 34 HG23 -0.49 0.00 -0.04 -0.04 0.93 0.35 1mlbB1 ILE 34 HD13 0.09 -0.01 -0.10 -0.04 0.88 0.82 1mlbB1 GLU 35 H -0.27 0.62 0.34 -0.55 8.60 8.74 1mlbB1 GLU 35 HA -0.08 0.18 1.00 -0.75 4.29 4.63 1mlbB1 GLU 35 HB2 -0.59 -0.04 -0.09 -0.04 2.09 1.32 1mlbB1 GLU 35 HB3 -0.13 0.02 -0.02 -0.04 1.99 1.82 1mlbB1 GLU 35 HG2 -0.06 0.06 -0.15 -0.04 2.34 2.15 1mlbB1 GLU 35 HG3 -0.28 -0.02 -0.22 -0.04 2.34 1.78 1mlbB1 TRP 36 H -0.30 0.56 0.32 -0.55 7.97 8.01 1mlbB1 TRP 36 HA -0.13 0.37 1.04 -0.75 4.62 5.15 1mlbB1 TRP 36 HB2 -0.29 -0.10 -0.01 -0.04 3.23 2.78 1mlbB1 TRP 36 HB3 -0.04 0.04 -0.04 -0.04 3.23 3.15 1mlbB1 TRP 36 HD1 -1.20 -0.04 -0.37 -0.04 7.22 5.57 1mlbB1 TRP 36 HE1 -0.23 0.00 -0.21 -0.04 10.20 9.72 1mlbB1 TRP 36 HE3 0.06 0.06 -0.24 -0.04 7.59 7.43 1mlbB1 TRP 36 HZ2 0.00 -0.06 -0.47 -0.04 7.44 6.86 1mlbB1 TRP 36 HZ3 0.05 -0.00 -0.32 -0.04 7.13 6.81 1mlbB1 TRP 36 HH2 0.00 0.01 -0.58 -0.04 7.19 6.59 1mlbB1 VAL 37 H 0.23 0.90 0.36 -0.55 8.24 9.17 1mlbB1 VAL 37 HA 0.12 0.26 1.06 -0.75 4.13 4.81 1mlbB1 VAL 37 HB 0.37 -0.02 0.01 -0.04 2.12 2.43 1mlbB1 VAL 37 HG13 0.34 0.01 -0.20 -0.04 0.97 1.08 1mlbB1 VAL 37 HG23 0.04 -0.02 -0.30 -0.04 0.95 0.63 1mlbB1 LYS 38 H 0.13 0.68 0.35 -0.55 8.42 9.03 1mlbB1 LYS 38 HA -0.06 0.22 1.06 -0.75 4.32 4.78 1mlbB1 LYS 38 HB2 0.13 -0.02 -0.03 -0.04 1.87 1.91 1mlbB1 LYS 38 HB3 0.12 -0.06 0.10 -0.04 1.79 1.91 1mlbB1 LYS 38 HG2 -0.10 -0.00 -0.50 -0.04 1.46 0.81 1mlbB1 LYS 38 HG3 -0.24 0.05 -0.17 -0.04 1.46 1.05 1mlbB1 LYS 38 HD2 0.36 -0.04 -0.11 -0.04 1.69 1.85 1mlbB1 LYS 38 HD3 0.17 -0.05 -0.17 -0.04 1.68 1.60 1mlbB1 LYS 38 HE2 0.11 0.08 -0.20 -0.04 2.99 2.94 1mlbB1 LYS 38 HE3 0.32 0.02 -0.14 -0.04 2.99 3.14 1mlbB1 GLN 39 H -0.15 0.96 0.33 -0.55 8.47 9.06 1mlbB1 GLN 39 HA 0.10 0.19 1.00 -0.75 4.36 4.89 1mlbB1 GLN 39 HB2 0.25 -0.08 -0.13 -0.04 2.15 2.15 1mlbB1 GLN 39 HB3 0.16 -0.03 0.13 -0.04 2.02 2.23 1mlbB1 GLN 39 HG2 0.08 -0.02 -0.26 -0.04 2.40 2.15 1mlbB1 GLN 39 HG3 0.10 0.41 0.12 -0.04 2.39 2.98 1mlbB1 GLN 39 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 1mlbB1 GLN 39 HE22 0.05 0.13 -0.02 -0.04 7.69 7.81 1mlbB1 ARG 40 H 0.10 0.19 0.05 -0.55 8.46 8.25 1mlbB1 ARG 40 HA 0.05 0.14 0.64 -0.75 4.34 4.41 1mlbB1 ARG 40 HB2 0.20 -0.05 -0.04 -0.04 1.90 1.97 1mlbB1 ARG 40 HB3 0.26 0.09 -0.11 -0.04 1.80 2.01 1mlbB1 ARG 40 HG2 0.08 0.27 0.02 -0.04 1.67 2.00 1mlbB1 ARG 40 HG3 0.08 -0.12 -0.10 -0.04 1.67 1.49 1mlbB1 ARG 40 HD2 0.06 0.05 -0.00 -0.04 3.22 3.28 1mlbB1 ARG 40 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.10 1mlbB1 PRO 41 HA 0.02 -0.05 0.32 -0.51 4.44 4.22 1mlbB1 PRO 41 HB2 0.05 0.04 0.16 -0.04 2.28 2.49 1mlbB1 PRO 41 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 1mlbB1 PRO 41 HG2 0.08 0.04 0.06 -0.04 2.03 2.17 1mlbB1 PRO 41 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 1mlbB1 PRO 41 HD2 0.15 0.13 0.09 -0.04 3.68 4.01 1mlbB1 PRO 41 HD3 0.07 0.21 0.25 -0.04 3.65 4.14 1mlbB1 GLY 42 H -0.02 0.04 0.21 -0.55 8.43 8.11 1mlbB1 GLY 42 HA2 -0.07 -0.10 0.44 -0.51 4.01 3.77 1mlbB1 GLY 42 HA3 -0.16 0.01 0.42 -0.51 4.01 3.77 1mlbB1 HIS 43 H 0.03 0.05 0.17 -0.55 8.41 8.12 1mlbB1 HIS 43 HA 0.04 0.07 0.45 -0.75 4.63 4.44 1mlbB1 HIS 43 HB2 0.05 0.00 -0.22 -0.04 3.26 3.05 1mlbB1 HIS 43 HB3 0.06 -0.08 0.14 -0.04 3.20 3.28 1mlbB1 HIS 43 HD2 0.04 -0.13 0.12 -0.04 6.97 6.95 1mlbB1 HIS 43 HE1 0.03 -0.09 0.01 -0.04 7.75 7.66 1mlbB1 GLY 44 H 0.06 -0.02 0.17 -0.55 8.43 8.09 1mlbB1 GLY 44 HA2 0.07 0.00 0.34 -0.51 4.01 3.91 1mlbB1 GLY 44 HA3 0.10 0.12 0.61 -0.51 4.01 4.33 1mlbB1 LEU 45 H 0.12 0.25 0.22 -0.55 8.37 8.41 1mlbB1 LEU 45 HA 0.16 0.17 0.68 -0.75 4.35 4.60 1mlbB1 LEU 45 HB2 0.12 -0.06 0.06 -0.04 1.64 1.72 1mlbB1 LEU 45 HB3 0.19 0.00 -0.07 -0.04 1.64 1.73 1mlbB1 LEU 45 HG 0.06 -0.02 -0.31 -0.04 1.64 1.32 1mlbB1 LEU 45 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.82 1mlbB1 LEU 45 HD23 0.13 0.02 -0.11 -0.04 0.89 0.89 1mlbB1 GLU 46 H 0.18 0.66 0.29 -0.55 8.60 9.18 1mlbB1 GLU 46 HA 0.23 0.18 1.08 -0.75 4.29 5.02 1mlbB1 GLU 46 HB2 0.19 -0.01 0.11 -0.04 2.09 2.34 1mlbB1 GLU 46 HB3 0.28 0.04 -0.07 -0.04 1.99 2.19 1mlbB1 GLU 46 HG2 0.21 -0.01 -0.02 -0.04 2.34 2.49 1mlbB1 GLU 46 HG3 0.18 0.01 -0.25 -0.04 2.34 2.25 1mlbB1 TRP 47 H 0.37 0.16 0.15 -0.55 7.97 8.11 1mlbB1 TRP 47 HA 0.06 0.12 0.65 -0.75 4.62 4.70 1mlbB1 TRP 47 HB2 0.12 0.00 0.06 -0.04 3.23 3.37 1mlbB1 TRP 47 HB3 0.12 -0.02 0.15 -0.04 3.23 3.43 1mlbB1 TRP 47 HD1 -0.04 -0.02 -0.04 -0.04 7.22 7.08 1mlbB1 TRP 47 HE1 -0.02 -0.05 -0.03 -0.04 10.20 10.06 1mlbB1 TRP 47 HE3 0.16 -0.03 -0.14 -0.04 7.59 7.54 1mlbB1 TRP 47 HZ2 0.04 -0.03 -0.24 -0.04 7.44 7.17 1mlbB1 TRP 47 HZ3 0.50 -0.02 -0.22 -0.04 7.13 7.35 1mlbB1 TRP 47 HH2 0.76 -0.03 -0.20 -0.04 7.19 7.68 1mlbB1 ILE 48 H -0.36 0.76 0.47 -0.55 8.25 8.57 1mlbB1 ILE 48 HA -0.76 0.08 0.80 -0.75 4.18 3.55 1mlbB1 ILE 48 HB -0.14 0.02 0.04 -0.04 1.89 1.77 1mlbB1 ILE 48 HG12 -1.23 0.01 -0.11 -0.04 1.49 0.13 1mlbB1 ILE 48 HG13 -0.30 0.02 -0.14 -0.04 1.21 0.74 1mlbB1 ILE 48 HG23 -0.38 -0.01 -0.09 -0.04 0.93 0.41 1mlbB1 ILE 48 HD13 0.12 -0.01 -0.26 -0.04 0.88 0.68 1mlbB1 GLY 49 H -0.98 0.37 0.34 -0.55 8.43 7.60 1mlbB1 GLY 49 HA2 -1.63 -0.02 0.31 -0.51 4.01 2.16 1mlbB1 GLY 49 HA3 -0.22 0.19 0.67 -0.51 4.01 4.13 1mlbB1 GLU 50 H -0.11 0.66 0.39 -0.55 8.60 9.00 1mlbB1 GLU 50 HA -0.18 0.18 0.70 -0.75 4.29 4.24 1mlbB1 GLU 50 HB2 0.52 -0.04 0.01 -0.04 2.09 2.54 1mlbB1 GLU 50 HB3 0.29 -0.02 0.05 -0.04 1.99 2.27 1mlbB1 GLU 50 HG2 0.46 -0.03 -0.16 -0.04 2.34 2.56 1mlbB1 GLU 50 HG3 0.11 -0.08 -0.19 -0.04 2.34 2.13 1mlbB1 ILE 51 H 0.27 0.53 0.34 -0.55 8.25 8.84 1mlbB1 ILE 51 HA 0.31 0.22 0.90 -0.75 4.18 4.86 1mlbB1 ILE 51 HB 0.15 -0.00 -0.26 -0.04 1.89 1.74 1mlbB1 ILE 51 HG12 -0.01 0.03 -0.24 -0.04 1.49 1.23 1mlbB1 ILE 51 HG13 0.18 0.11 -0.13 -0.04 1.21 1.33 1mlbB1 ILE 51 HG23 0.14 0.01 -0.03 -0.04 0.93 1.02 1mlbB1 ILE 51 HD13 0.15 -0.02 -0.41 -0.04 0.88 0.56 1mlbB1 LEU 52 H -0.59 0.54 0.11 -0.55 8.37 7.88 1mlbB1 LEU 52 HA -0.91 0.25 0.82 -0.75 4.35 3.76 1mlbB1 LEU 52 HB2 -3.35 -0.00 0.03 -0.04 1.64 -1.72 1mlbB1 LEU 52 HB3 -0.97 -0.16 0.20 -0.04 1.64 0.67 1mlbB1 LEU 52 HG -0.51 -0.28 -0.02 -0.04 1.64 0.79 1mlbB1 LEU 52 HD13 -0.66 0.09 -0.16 -0.04 0.93 0.16 1mlbB1 LEU 52 HD23 -0.52 0.01 0.03 -0.04 0.89 0.36 1mlbB1 PRO 53 HA -0.18 0.06 0.21 -0.51 4.44 4.03 1mlbB1 PRO 53 HB2 -0.78 -0.07 -0.22 -0.04 2.28 1.18 1mlbB1 PRO 53 HB3 -0.57 -0.07 -0.10 -0.04 2.02 1.24 1mlbB1 PRO 53 HG2 -1.16 0.52 0.04 -0.04 2.03 1.39 1mlbB1 PRO 53 HG3 -0.78 -0.05 -0.01 -0.04 2.03 1.15 1mlbB1 PRO 53 HD2 -0.49 0.25 0.09 -0.04 3.68 3.49 1mlbB1 PRO 53 HD3 -0.37 0.27 0.27 -0.04 3.65 3.78 1mlbB1 GLY 54 H -0.32 0.24 -0.23 -0.55 8.43 7.57 1mlbB1 GLY 54 HA2 -0.11 0.02 0.45 -0.51 4.01 3.86 1mlbB1 GLY 54 HA3 -0.16 0.05 0.29 -0.51 4.01 3.68 1mlbB1 SER 55 H -0.19 0.05 0.02 -0.55 8.46 7.79 1mlbB1 SER 55 HA -0.05 0.08 0.47 -0.75 4.49 4.24 1mlbB1 SER 55 HB2 -0.04 -0.03 -0.04 -0.04 3.95 3.79 1mlbB1 SER 55 HB3 -0.06 0.04 0.10 -0.04 3.93 3.96 1mlbB1 GLY 56 H -0.16 0.17 0.09 -0.55 8.43 7.98 1mlbB1 GLY 56 HA2 -0.03 0.06 0.14 -0.51 4.01 3.67 1mlbB1 GLY 56 HA3 0.00 0.16 0.68 -0.51 4.01 4.34 1mlbB1 SER 57 H -0.05 -0.13 0.06 -0.55 8.46 7.79 1mlbB1 SER 57 HA 0.13 0.11 0.34 -0.75 4.49 4.32 1mlbB1 SER 57 HB2 0.43 -0.00 -0.06 -0.04 3.95 4.28 1mlbB1 SER 57 HB3 0.18 0.05 0.06 -0.04 3.93 4.19 1mlbB1 THR 58 H 0.23 0.19 0.13 -0.55 8.28 8.28 1mlbB1 THR 58 HA 0.35 0.16 0.96 -0.75 4.39 5.11 1mlbB1 THR 58 HB -0.01 0.00 0.03 -0.04 4.32 4.31 1mlbB1 THR 58 HG23 0.22 0.11 -0.13 -0.04 1.22 1.38 1mlbB1 TYR 59 H 0.31 0.23 0.15 -0.55 8.29 8.43 1mlbB1 TYR 59 HA 0.05 0.14 0.90 -0.75 4.56 4.90 1mlbB1 TYR 59 HB2 0.07 -0.01 0.01 -0.04 3.06 3.09 1mlbB1 TYR 59 HB3 0.06 -0.04 0.07 -0.04 2.98 3.02 1mlbB1 TYR 59 HD2 0.50 -0.04 -0.08 -0.04 7.15 7.50 1mlbB1 TYR 59 HE2 0.48 -0.03 -0.07 -0.04 6.85 7.18 1mlbB1 TYR 60 H -0.35 0.23 0.22 -0.55 8.29 7.85 1mlbB1 TYR 60 HA -0.16 0.16 1.06 -0.75 4.56 4.87 1mlbB1 TYR 60 HB2 -0.14 -0.06 -0.05 -0.04 3.06 2.77 1mlbB1 TYR 60 HB3 -0.10 0.11 -0.13 -0.04 2.98 2.82 1mlbB1 TYR 60 HD2 -0.20 -0.04 -0.05 -0.04 7.15 6.81 1mlbB1 TYR 60 HE2 -0.91 -0.09 -0.13 -0.04 6.85 5.67 1mlbB1 ASN 61 H -0.09 0.87 0.37 -0.55 8.53 9.14 1mlbB1 ASN 61 HA 0.16 -0.04 0.54 -0.75 4.76 4.66 1mlbB1 ASN 61 HB2 0.05 0.10 -0.00 -0.04 2.88 2.98 1mlbB1 ASN 61 HB3 0.38 -0.02 0.24 -0.04 2.79 3.35 1mlbB1 ASN 61 HD21 0.36 -0.11 0.09 -0.04 7.03 7.33 1mlbB1 ASN 61 HD22 0.40 0.71 0.21 -0.04 7.74 9.02 1mlbB1 GLU 62 H 0.14 0.17 0.21 -0.55 8.60 8.57 1mlbB1 GLU 62 HA 0.05 0.12 0.36 -0.75 4.29 4.06 1mlbB1 GLU 62 HB2 0.10 0.03 0.22 -0.04 2.09 2.40 1mlbB1 GLU 62 HB3 0.07 -0.08 0.18 -0.04 1.99 2.12 1mlbB1 GLU 62 HG2 0.03 0.02 -0.05 -0.04 2.34 2.29 1mlbB1 GLU 62 HG3 0.05 0.02 0.08 -0.04 2.34 2.45 1mlbB1 LYS 63 H 0.09 0.07 -0.13 -0.55 8.42 7.90 1mlbB1 LYS 63 HA -0.10 0.06 0.31 -0.75 4.32 3.83 1mlbB1 LYS 63 HB2 0.03 -0.04 0.09 -0.04 1.87 1.91 1mlbB1 LYS 63 HB3 0.00 0.05 -0.08 -0.04 1.79 1.72 1mlbB1 LYS 63 HG2 -0.46 0.04 0.05 -0.04 1.46 1.04 1mlbB1 LYS 63 HG3 -0.13 -0.01 0.07 -0.04 1.46 1.34 1mlbB1 LYS 63 HD2 0.04 -0.02 0.00 -0.04 1.69 1.66 1mlbB1 LYS 63 HD3 -0.21 0.03 -0.06 -0.04 1.68 1.40 1mlbB1 LYS 63 HE2 -0.15 -0.00 0.00 -0.04 2.99 2.80 1mlbB1 LYS 63 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 1mlbB1 PHE 64 H 0.16 0.81 -0.66 -0.55 8.34 8.10 1mlbB1 PHE 64 HA -0.05 0.17 0.87 -0.75 4.62 4.86 1mlbB1 PHE 64 HB2 -0.00 0.11 0.14 -0.04 3.15 3.36 1mlbB1 PHE 64 HB3 -0.06 -0.09 0.17 -0.04 3.06 3.04 1mlbB1 PHE 64 HD2 0.02 -0.06 -0.05 -0.04 7.28 7.15 1mlbB1 PHE 64 HE2 0.10 0.01 -0.09 -0.04 7.38 7.35 1mlbB1 PHE 64 HZ 0.09 0.01 -0.10 -0.04 7.32 7.29 1mlbB1 LYS 65 H -0.03 0.53 -0.03 -0.55 8.42 8.33 1mlbB1 LYS 65 HA -0.16 0.02 0.32 -0.75 4.32 3.75 1mlbB1 LYS 65 HB2 -0.07 0.03 0.20 -0.04 1.87 1.99 1mlbB1 LYS 65 HB3 -0.09 -0.02 0.07 -0.04 1.79 1.71 1mlbB1 LYS 65 HG2 -0.01 0.05 0.17 -0.04 1.46 1.63 1mlbB1 LYS 65 HG3 -0.02 -0.06 0.10 -0.04 1.46 1.44 1mlbB1 LYS 65 HD2 -0.06 0.02 0.05 -0.04 1.69 1.65 1mlbB1 LYS 65 HD3 0.03 -0.04 0.03 -0.04 1.68 1.65 1mlbB1 LYS 65 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1mlbB1 LYS 65 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.89 1mlbB1 GLY 66 H -0.12 0.10 -0.08 -0.55 8.43 7.78 1mlbB1 GLY 66 HA2 -0.23 0.28 0.56 -0.51 4.01 4.11 1mlbB1 GLY 66 HA3 -0.13 -0.05 0.29 -0.51 4.01 3.61 1mlbB1 LYS 67 H -0.14 0.36 -0.38 -0.55 8.42 7.70 1mlbB1 LYS 67 HA -0.10 0.20 0.97 -0.75 4.32 4.63 1mlbB1 LYS 67 HB2 -0.06 0.03 0.02 -0.04 1.87 1.81 1mlbB1 LYS 67 HB3 -0.04 -0.02 0.03 -0.04 1.79 1.71 1mlbB1 LYS 67 HG2 0.14 -0.02 -0.19 -0.04 1.46 1.35 1mlbB1 LYS 67 HG3 -0.03 -0.12 -0.00 -0.04 1.46 1.27 1mlbB1 LYS 67 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.60 1mlbB1 LYS 67 HD3 0.05 -0.06 -0.06 -0.04 1.68 1.57 1mlbB1 LYS 67 HE2 -0.04 0.34 0.12 -0.04 2.99 3.38 1mlbB1 LYS 67 HE3 -0.04 -0.08 0.00 -0.04 2.99 2.84 1mlbB1 ALA 68 H -0.19 0.46 0.17 -0.55 8.40 8.28 1mlbB1 ALA 68 HA -0.24 0.34 0.90 -0.75 4.34 4.58 1mlbB1 ALA 68 HB3 -0.21 -0.02 0.01 -0.04 1.41 1.15 1mlbB1 THR 69 H -0.36 0.26 0.17 -0.55 8.28 7.80 1mlbB1 THR 69 HA -0.31 0.12 0.68 -0.75 4.39 4.13 1mlbB1 THR 69 HB -0.15 -0.08 0.03 -0.04 4.32 4.08 1mlbB1 THR 69 HG23 -0.06 -0.01 -0.19 -0.04 1.22 0.92 1mlbB1 PHE 70 H -0.14 0.19 0.06 -0.55 8.34 7.90 1mlbB1 PHE 70 HA -0.00 0.39 0.81 -0.75 4.62 5.07 1mlbB1 PHE 70 HB2 0.08 0.01 0.01 -0.04 3.15 3.20 1mlbB1 PHE 70 HB3 0.16 0.03 -0.03 -0.04 3.06 3.19 1mlbB1 PHE 70 HD2 -0.41 0.12 -0.08 -0.04 7.28 6.87 1mlbB1 PHE 70 HE2 -0.50 0.03 -0.11 -0.04 7.38 6.76 1mlbB1 PHE 70 HZ -0.12 -0.06 -0.28 -0.04 7.32 6.82 1mlbB1 THR 71 H 0.29 0.36 0.33 -0.55 8.28 8.72 1mlbB1 THR 71 HA 0.17 0.16 0.57 -0.75 4.39 4.53 1mlbB1 THR 71 HB 0.10 0.00 0.11 -0.04 4.32 4.49 1mlbB1 THR 71 HG23 0.06 0.04 -0.33 -0.04 1.22 0.94 1mlbB1 ALA 72 H 0.19 0.35 0.20 -0.55 8.40 8.59 1mlbB1 ALA 72 HA 0.30 0.21 0.87 -0.75 4.34 4.97 1mlbB1 ALA 72 HB3 0.20 0.03 -0.15 -0.04 1.41 1.45 1mlbB1 ASP 73 H 0.20 0.74 0.24 -0.55 8.40 9.04 1mlbB1 ASP 73 HA 0.13 0.15 0.82 -0.75 4.63 4.97 1mlbB1 ASP 73 HB2 0.19 0.13 0.01 -0.04 2.71 2.99 1mlbB1 ASP 73 HB3 0.21 0.04 0.14 -0.04 2.70 3.05 1mlbB1 THR 74 H 0.12 0.31 0.07 -0.55 8.28 8.24 1mlbB1 THR 74 HA 0.32 0.05 0.19 -0.75 4.39 4.19 1mlbB1 THR 74 HB 0.10 0.01 0.02 -0.04 4.32 4.40 1mlbB1 THR 74 HG23 0.11 0.02 -0.11 -0.04 1.22 1.20 1mlbB1 SER 75 H 0.04 0.01 -0.28 -0.55 8.46 7.68 1mlbB1 SER 75 HA 0.00 0.12 0.46 -0.75 4.49 4.32 1mlbB1 SER 75 HB2 0.02 -0.01 0.09 -0.04 3.95 4.00 1mlbB1 SER 75 HB3 0.01 -0.03 0.07 -0.04 3.93 3.94 1mlbB1 SER 76 H -0.03 0.05 -0.16 -0.55 8.46 7.77 1mlbB1 SER 76 HA -0.07 0.21 0.65 -0.75 4.49 4.52 1mlbB1 SER 76 HB2 -0.05 0.04 0.09 -0.04 3.95 3.99 1mlbB1 SER 76 HB3 -0.01 -0.05 0.01 -0.04 3.93 3.84 1mlbB1 ASN 77 H -0.24 0.20 -0.10 -0.55 8.53 7.85 1mlbB1 ASN 77 HA -1.51 -0.06 0.26 -0.75 4.76 2.70 1mlbB1 ASN 77 HB2 -0.33 0.22 -0.08 -0.04 2.88 2.65 1mlbB1 ASN 77 HB3 -0.63 -0.04 0.22 -0.04 2.79 2.30 1mlbB1 ASN 77 HD21 0.06 0.01 0.06 -0.04 7.03 7.12 1mlbB1 ASN 77 HD22 -0.22 -0.09 0.02 -0.04 7.74 7.41 1mlbB1 THR 78 H -0.37 0.28 0.08 -0.55 8.28 7.71 1mlbB1 THR 78 HA -0.33 0.28 1.11 -0.75 4.39 4.71 1mlbB1 THR 78 HB -0.18 -0.11 -0.01 -0.04 4.32 3.99 1mlbB1 THR 78 HG23 -0.73 0.02 -0.21 -0.04 1.22 0.25 1mlbB1 ALA 79 H -0.02 0.53 0.28 -0.55 8.40 8.64 1mlbB1 ALA 79 HA 0.24 0.18 0.86 -0.75 4.34 4.86 1mlbB1 ALA 79 HB3 0.32 0.02 0.11 -0.04 1.41 1.82 1mlbB1 TYR 80 H 0.36 0.58 0.24 -0.55 8.29 8.92 1mlbB1 TYR 80 HA 0.14 0.32 0.81 -0.75 4.56 5.08 1mlbB1 TYR 80 HB2 0.06 -0.09 -0.06 -0.04 3.06 2.94 1mlbB1 TYR 80 HB3 -0.01 0.02 -0.11 -0.04 2.98 2.84 1mlbB1 TYR 80 HD2 0.06 -0.02 -0.41 -0.04 7.15 6.74 1mlbB1 TYR 80 HE2 0.04 -0.03 -0.19 -0.04 6.85 6.63 1mlbB1 MET 81 H -0.31 0.68 0.25 -0.55 8.47 8.54 1mlbB1 MET 81 HA -0.20 0.21 0.50 -0.75 4.52 4.27 1mlbB1 MET 81 HB2 -1.92 -0.00 -0.04 -0.04 2.15 0.15 1mlbB1 MET 81 HB3 -1.10 -0.03 0.04 -0.04 2.03 0.89 1mlbB1 MET 81 HG2 -0.36 0.09 -0.39 -0.04 2.63 1.93 1mlbB1 MET 81 HG3 -0.22 -0.06 -0.12 -0.04 2.56 2.12 1mlbB1 MET 81 HE3 -0.03 -0.01 -0.13 -0.04 2.10 1.89 1mlbB1 GLN 82 H -0.17 0.58 0.16 -0.55 8.47 8.50 1mlbB1 GLN 82 HA -0.13 0.27 1.24 -0.75 4.36 4.99 1mlbB1 GLN 82 HB2 -0.09 -0.02 0.01 -0.04 2.15 2.01 1mlbB1 GLN 82 HB3 -0.12 -0.01 -0.01 -0.04 2.02 1.84 1mlbB1 GLN 82 HG2 -0.09 0.18 -0.10 -0.04 2.40 2.34 1mlbB1 GLN 82 HG3 -0.08 -0.10 -0.13 -0.04 2.39 2.03 1mlbB1 GLN 82 HE21 -0.07 -0.02 -0.12 -0.04 6.97 6.73 1mlbB1 GLN 82 HE22 -0.07 -0.03 -0.17 -0.04 7.69 7.38 1mlbB1 LEU 83 H -0.14 0.94 0.38 -0.55 8.37 9.00 1mlbB1 LEU 83 HA -0.13 0.43 0.93 -0.75 4.35 4.83 1mlbB1 LEU 83 HB2 -0.15 -0.09 0.10 -0.04 1.64 1.45 1mlbB1 LEU 83 HB3 -0.10 0.03 -0.01 -0.04 1.64 1.52 1mlbB1 LEU 83 HG -0.30 -0.07 -0.39 -0.04 1.64 0.84 1mlbB1 LEU 83 HD13 -0.58 -0.01 -0.13 -0.04 0.93 0.17 1mlbB1 LEU 83 HD23 -0.11 0.03 -0.12 -0.04 0.89 0.65 1mlbB1 SER 84 H -0.08 0.46 0.24 -0.55 8.46 8.53 1mlbB1 SER 84 HA -0.06 0.08 0.80 -0.75 4.49 4.55 1mlbB1 SER 84 HB2 -0.07 -0.06 -0.00 -0.04 3.95 3.78 1mlbB1 SER 84 HB3 -0.09 0.02 -0.16 -0.04 3.93 3.65 1mlbB1 SER 85 H -0.04 0.18 0.05 -0.55 8.46 8.10 1mlbB1 SER 85 HA -0.03 0.04 0.33 -0.75 4.49 4.07 1mlbB1 SER 85 HB2 -0.03 -0.03 0.09 -0.04 3.95 3.95 1mlbB1 SER 85 HB3 -0.04 -0.02 -0.04 -0.04 3.93 3.79 1mlbB1 LEU 86 H -0.02 0.53 -0.03 -0.55 8.37 8.30 1mlbB1 LEU 86 HA 0.00 0.03 0.28 -0.75 4.35 3.91 1mlbB1 LEU 86 HB2 -0.00 -0.08 0.04 -0.04 1.64 1.56 1mlbB1 LEU 86 HB3 0.02 0.00 -0.13 -0.04 1.64 1.49 1mlbB1 LEU 86 HG -0.02 0.26 -0.33 -0.04 1.64 1.51 1mlbB1 LEU 86 HD13 -0.00 -0.04 -0.36 -0.04 0.93 0.49 1mlbB1 LEU 86 HD23 -0.01 0.01 -0.25 -0.04 0.89 0.60 1mlbB1 THR 87 H 0.02 0.21 0.21 -0.55 8.28 8.18 1mlbB1 THR 87 HA 0.01 0.12 0.57 -0.75 4.39 4.33 1mlbB1 THR 87 HB -0.00 0.01 0.18 -0.04 4.32 4.46 1mlbB1 THR 87 HG23 -0.01 0.08 -0.16 -0.04 1.22 1.09 1mlbB1 SER 88 H 0.02 0.21 0.17 -0.55 8.46 8.30 1mlbB1 SER 88 HA 0.04 0.14 0.07 -0.75 4.49 3.99 1mlbB1 SER 88 HB2 0.04 0.07 0.00 -0.04 3.95 4.02 1mlbB1 SER 88 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 1mlbB1 GLU 89 H 0.03 -0.02 -0.21 -0.55 8.60 7.85 1mlbB1 GLU 89 HA 0.05 0.19 0.59 -0.75 4.29 4.37 1mlbB1 GLU 89 HB2 0.02 -0.07 0.01 -0.04 2.09 2.01 1mlbB1 GLU 89 HB3 0.02 0.08 0.05 -0.04 1.99 2.10 1mlbB1 GLU 89 HG2 0.02 0.08 0.08 -0.04 2.34 2.47 1mlbB1 GLU 89 HG3 0.01 -0.07 0.04 -0.04 2.34 2.27 1mlbB1 ASP 90 H 0.07 0.30 -0.55 -0.55 8.40 7.67 1mlbB1 ASP 90 HA 0.18 0.11 0.49 -0.75 4.63 4.65 1mlbB1 ASP 90 HB2 0.08 0.20 0.00 -0.04 2.71 2.95 1mlbB1 ASP 90 HB3 0.12 -0.01 -0.12 -0.04 2.70 2.65 1mlbB1 SER 91 H 0.10 0.17 -0.22 -0.55 8.46 7.97 1mlbB1 SER 91 HA 0.14 0.33 0.64 -0.75 4.49 4.84 1mlbB1 SER 91 HB2 0.09 0.00 0.25 -0.04 3.95 4.26 1mlbB1 SER 91 HB3 0.10 -0.01 0.21 -0.04 3.93 4.19 1mlbB1 ALA 92 H 0.10 0.48 0.42 -0.55 8.40 8.85 1mlbB1 ALA 92 HA -0.03 0.02 0.41 -0.75 4.34 3.98 1mlbB1 ALA 92 HB3 -0.18 0.06 -0.31 -0.04 1.41 0.94 1mlbB1 VAL 93 H -0.18 0.67 0.31 -0.55 8.24 8.49 1mlbB1 VAL 93 HA -0.13 0.22 0.86 -0.75 4.13 4.33 1mlbB1 VAL 93 HB -0.16 -0.01 0.16 -0.04 2.12 2.07 1mlbB1 VAL 93 HG13 -0.38 -0.01 -0.17 -0.04 0.97 0.38 1mlbB1 VAL 93 HG23 -0.04 -0.00 -0.03 -0.04 0.95 0.84 1mlbB1 TYR 94 H -0.02 0.59 0.32 -0.55 8.29 8.63 1mlbB1 TYR 94 HA 0.06 0.24 1.11 -0.75 4.56 5.22 1mlbB1 TYR 94 HB2 0.10 -0.02 0.10 -0.04 3.06 3.20 1mlbB1 TYR 94 HB3 0.23 0.00 -0.07 -0.04 2.98 3.10 1mlbB1 TYR 94 HD2 0.06 0.06 -0.09 -0.04 7.15 7.14 1mlbB1 TYR 94 HE2 0.06 0.02 -0.08 -0.04 6.85 6.81 1mlbB1 TYR 95 H 0.34 0.96 0.41 -0.55 8.29 9.45 1mlbB1 TYR 95 HA 0.18 0.04 0.87 -0.75 4.56 4.90 1mlbB1 TYR 95 HB2 0.30 -0.06 0.06 -0.04 3.06 3.33 1mlbB1 TYR 95 HB3 0.39 0.11 -0.06 -0.04 2.98 3.37 1mlbB1 TYR 95 HD2 0.22 0.05 -0.13 -0.04 7.15 7.26 1mlbB1 TYR 95 HE2 0.03 0.07 -0.20 -0.04 6.85 6.71 1mlbB1 CYS 96 H -0.02 0.08 0.19 -0.55 8.50 8.21 1mlbB1 CYS 96 HA -0.89 0.50 0.84 -0.75 4.58 4.28 1mlbB1 CYS 96 HB2 -1.02 0.03 0.10 -0.04 2.97 2.04 1mlbB1 CYS 96 HB3 -2.01 0.02 0.01 -0.04 2.97 0.96 1mlbB1 ALA 97 H -0.57 0.47 0.26 -0.55 8.40 8.02 1mlbB1 ALA 97 HA -0.40 0.19 0.67 -0.75 4.34 4.04 1mlbB1 ALA 97 HB3 -1.25 0.01 -0.15 -0.04 1.41 -0.02 1mlbB1 ARG 98 H -0.20 0.42 0.22 -0.55 8.46 8.34 1mlbB1 ARG 98 HA -0.07 0.11 0.75 -0.75 4.34 4.37 1mlbB1 ARG 98 HB2 -0.22 -0.02 0.03 -0.04 1.90 1.66 1mlbB1 ARG 98 HB3 -0.14 -0.08 0.08 -0.04 1.80 1.62 1mlbB1 ARG 98 HG2 -0.11 0.20 -0.10 -0.04 1.67 1.62 1mlbB1 ARG 98 HG3 -0.09 0.00 -0.08 -0.04 1.67 1.46 1mlbB1 ARG 98 HD2 -1.47 -0.05 -0.09 -0.04 3.22 1.56 1mlbB1 ARG 98 HD3 -1.07 -0.02 -0.08 -0.04 3.22 2.01 1mlbB1 GLY 99 H 0.14 1.03 0.43 -0.55 8.43 9.48 1mlbB1 GLY 99 HA2 0.28 -0.02 0.17 -0.51 4.01 3.93 1mlbB1 GLY 99 HA3 0.26 -0.02 0.28 -0.51 4.01 4.02 1mlbB1 ASP 100 H 0.02 0.02 0.09 -0.55 8.40 7.98 1mlbB1 ASP 100 HA 0.10 0.05 0.45 -0.75 4.63 4.48 1mlbB1 ASP 100 HB2 -0.02 0.34 0.08 -0.04 2.71 3.06 1mlbB1 ASP 100 HB3 0.01 -0.09 0.25 -0.04 2.70 2.83 1mlbB1 GLY 101 H -0.08 0.06 0.05 -0.55 8.43 7.92 1mlbB1 GLY 101 HA2 -0.19 -0.00 0.41 -0.51 4.01 3.72 1mlbB1 GLY 101 HA3 -0.13 0.17 0.79 -0.51 4.01 4.32 1mlbB1 ASN 102 H -0.17 0.59 -0.44 -0.55 8.53 7.96 1mlbB1 ASN 102 HA -0.48 0.14 0.71 -0.75 4.76 4.38 1mlbB1 ASN 102 HB2 -0.12 0.03 -0.05 -0.04 2.88 2.70 1mlbB1 ASN 102 HB3 -0.15 0.01 -0.05 -0.04 2.79 2.56 1mlbB1 ASN 102 HD21 -0.07 0.00 -0.09 -0.04 7.03 6.83 1mlbB1 ASN 102 HD22 -0.08 0.02 -0.32 -0.04 7.74 7.31 1mlbB1 TYR 103 H -0.21 0.19 0.04 -0.55 8.29 7.76 1mlbB1 TYR 103 HA -0.20 0.32 0.82 -0.75 4.56 4.74 1mlbB1 TYR 103 HB2 -0.21 0.01 0.03 -0.04 3.06 2.85 1mlbB1 TYR 103 HB3 -0.89 0.05 -0.09 -0.04 2.98 2.01 1mlbB1 TYR 103 HD2 -0.04 0.12 -0.23 -0.04 7.15 6.96 1mlbB1 TYR 103 HE2 -0.01 -0.04 -0.15 -0.04 6.85 6.61 1mlbB1 GLY 104 H -0.09 0.20 0.13 -0.55 8.43 8.13 1mlbB1 GLY 104 HA2 -0.02 0.20 0.76 -0.51 4.01 4.45 1mlbB1 GLY 104 HA3 -0.30 0.03 0.21 -0.51 4.01 3.44 1mlbB1 TYR 105 H -0.09 0.06 0.11 -0.55 8.29 7.82 1mlbB1 TYR 105 HA 0.07 0.23 0.83 -0.75 4.56 4.93 1mlbB1 TYR 105 HB2 -0.20 -0.13 0.12 -0.04 3.06 2.81 1mlbB1 TYR 105 HB3 -0.09 0.08 -0.05 -0.04 2.98 2.89 1mlbB1 TYR 105 HD2 -0.13 0.02 0.02 -0.04 7.15 7.01 1mlbB1 TYR 105 HE2 -0.09 0.00 0.00 -0.04 6.85 6.73 1mlbB1 TRP 106 H 0.34 0.31 0.11 -0.55 7.97 8.18 1mlbB1 TRP 106 HA -0.02 0.13 0.87 -0.75 4.62 4.83 1mlbB1 TRP 106 HB2 -0.03 -0.02 0.04 -0.04 3.23 3.18 1mlbB1 TRP 106 HB3 -0.05 0.17 0.05 -0.04 3.23 3.36 1mlbB1 TRP 106 HD1 -0.06 -0.01 -0.50 -0.04 7.22 6.61 1mlbB1 TRP 106 HE1 0.02 0.28 -0.13 -0.04 10.20 10.33 1mlbB1 TRP 106 HE3 -0.27 0.08 -0.05 -0.04 7.59 7.30 1mlbB1 TRP 106 HZ2 0.15 -0.02 -0.07 -0.04 7.44 7.46 1mlbB1 TRP 106 HZ3 -0.25 -0.04 -0.14 -0.04 7.13 6.66 1mlbB1 TRP 106 HH2 -0.03 -0.04 -0.12 -0.04 7.19 6.96 1mlbB1 GLY 107 H 0.14 0.57 0.26 -0.55 8.43 8.85 1mlbB1 GLY 107 HA2 0.11 0.53 0.86 -0.51 4.01 5.00 1mlbB1 GLY 107 HA3 0.09 -0.12 0.32 -0.51 4.01 3.80 1mlbB1 GLN 108 H 0.12 0.14 0.26 -0.55 8.47 8.43 1mlbB1 GLN 108 HA 0.18 0.13 0.41 -0.75 4.36 4.32 1mlbB1 GLN 108 HB2 0.08 0.01 0.18 -0.04 2.15 2.38 1mlbB1 GLN 108 HB3 0.08 -0.02 0.20 -0.04 2.02 2.25 1mlbB1 GLN 108 HG2 0.07 0.26 -0.24 -0.04 2.40 2.44 1mlbB1 GLN 108 HG3 0.05 -0.02 0.03 -0.04 2.39 2.42 1mlbB1 GLN 108 HE21 0.05 0.25 0.06 -0.04 6.97 7.29 1mlbB1 GLN 108 HE22 0.04 0.01 -0.02 -0.04 7.69 7.67 1mlbB1 GLY 109 H 0.18 -0.09 -0.49 -0.55 8.43 7.48 1mlbB1 GLY 109 HA2 -0.10 0.14 0.40 -0.51 4.01 3.94 1mlbB1 GLY 109 HA3 -0.27 0.07 0.46 -0.51 4.01 3.76 1mlbB1 THR 110 H -0.04 0.50 0.29 -0.55 8.28 8.49 1mlbB1 THR 110 HA 0.04 0.20 0.90 -0.75 4.39 4.77 1mlbB1 THR 110 HB 0.16 -0.11 0.06 -0.04 4.32 4.39 1mlbB1 THR 110 HG23 0.08 0.02 -0.22 -0.04 1.22 1.06 1mlbB1 THR 111 H 0.03 0.15 0.12 -0.55 8.28 8.03 1mlbB1 THR 111 HA 0.04 0.21 0.95 -0.75 4.39 4.83 1mlbB1 THR 111 HB 0.02 -0.05 0.14 -0.04 4.32 4.39 1mlbB1 THR 111 HG23 0.03 0.01 -0.21 -0.04 1.22 1.00 1mlbB1 LEU 112 H 0.15 0.63 0.40 -0.55 8.37 9.01 1mlbB1 LEU 112 HA 0.10 0.27 0.98 -0.75 4.35 4.94 1mlbB1 LEU 112 HB2 0.20 -0.02 -0.04 -0.04 1.64 1.73 1mlbB1 LEU 112 HB3 0.39 0.07 0.21 -0.04 1.64 2.26 1mlbB1 LEU 112 HG 0.12 -0.06 -0.54 -0.04 1.64 1.12 1mlbB1 LEU 112 HD13 0.04 0.02 -0.18 -0.04 0.93 0.77 1mlbB1 LEU 112 HD23 0.05 0.05 -0.20 -0.04 0.89 0.74 1mlbB1 THR 113 H 0.09 0.76 0.35 -0.55 8.28 8.93 1mlbB1 THR 113 HA 0.12 0.10 0.85 -0.75 4.39 4.70 1mlbB1 THR 113 HB 0.09 0.03 0.22 -0.04 4.32 4.61 1mlbB1 THR 113 HG23 0.23 -0.01 -0.19 -0.04 1.22 1.21 1mlbB1 VAL 114 H 0.11 0.20 0.15 -0.55 8.24 8.15 1mlbB1 VAL 114 HA 0.08 0.23 0.63 -0.75 4.13 4.32 1mlbB1 VAL 114 HB 0.07 -0.01 0.10 -0.04 2.12 2.24 1mlbB1 VAL 114 HG13 0.04 -0.02 -0.52 -0.04 0.97 0.42 1mlbB1 VAL 114 HG23 0.07 0.05 -0.22 -0.04 0.95 0.81 1mlbB1 SER 115 H 0.07 0.77 0.30 -0.55 8.46 9.06 1mlbB1 SER 115 HA -0.00 -0.03 0.52 -0.75 4.49 4.22 1mlbB1 SER 115 HB2 0.15 0.16 -0.36 -0.04 3.95 3.85 1mlbB1 SER 115 HB3 0.24 0.08 -0.24 -0.04 3.93 3.98 1mlbB1 SER 116 H -0.09 0.10 0.16 -0.55 8.46 8.08 1mlbB1 SER 116 HA -0.06 0.14 0.55 -0.75 4.49 4.37 1mlbB1 SER 116 HB2 -0.09 0.02 0.01 -0.04 3.95 3.84 1mlbB1 SER 116 HB3 -0.06 0.03 0.13 -0.04 3.93 4.00 1mlbB1 ALA 117 H -0.42 -0.06 -0.20 -0.55 8.40 7.18 1mlbB1 ALA 117 HA -0.30 0.08 0.40 -0.75 4.34 3.76 1mlbB1 ALA 117 HB3 -1.12 -0.00 0.05 -0.04 1.41 0.29 1mlbB1 SER 118 H -0.17 0.22 0.09 -0.55 8.46 8.05 1mlbB1 SER 118 HA 0.09 0.16 0.74 -0.75 4.49 4.73 1mlbB1 SER 118 HB2 0.05 -0.01 0.02 -0.04 3.95 3.97 1mlbB1 SER 118 HB3 -0.00 0.05 -0.12 -0.04 3.93 3.82 1mlbB1 THR 119 H 0.16 0.09 0.04 -0.55 8.28 8.02 1mlbB1 THR 119 HA 0.28 0.22 0.34 -0.75 4.39 4.48 1mlbB1 THR 119 HB 0.10 -0.03 0.10 -0.04 4.32 4.45 1mlbB1 THR 119 HG23 0.12 0.04 -0.19 -0.04 1.22 1.15 1mlbB1 THR 120 H 0.26 0.46 0.35 -0.55 8.28 8.80 1mlbB1 THR 120 HA 0.08 0.09 0.68 -0.75 4.39 4.48 1mlbB1 THR 120 HB 0.12 -0.17 0.09 -0.04 4.32 4.32 1mlbB1 THR 120 HG23 0.03 0.05 0.01 -0.04 1.22 1.27 1mlbB1 PRO 121 HA -0.10 0.02 0.61 -0.51 4.44 4.46 1mlbB1 PRO 121 HB2 -0.01 0.09 -0.02 -0.04 2.28 2.30 1mlbB1 PRO 121 HB3 0.06 -0.03 0.07 -0.04 2.02 2.08 1mlbB1 PRO 121 HG2 0.02 0.04 0.02 -0.04 2.03 2.06 1mlbB1 PRO 121 HG3 0.04 0.04 0.05 -0.04 2.03 2.13 1mlbB1 PRO 121 HD2 0.03 0.12 0.18 -0.04 3.68 3.97 1mlbB1 PRO 121 HD3 0.06 0.15 0.19 -0.04 3.65 4.01 1mlbB1 PRO 122 HA -0.00 0.35 0.24 -0.51 4.44 4.51 1mlbB1 PRO 122 HB2 -0.14 -0.03 -0.30 -0.04 2.28 1.77 1mlbB1 PRO 122 HB3 -0.09 -0.01 -0.23 -0.04 2.02 1.65 1mlbB1 PRO 122 HG2 -0.17 -0.01 -0.15 -0.04 2.03 1.65 1mlbB1 PRO 122 HG3 -0.37 -0.00 -0.12 -0.04 2.03 1.50 1mlbB1 PRO 122 HD2 -0.10 0.06 0.08 -0.04 3.68 3.69 1mlbB1 PRO 122 HD3 -0.39 0.09 0.17 -0.04 3.65 3.48 1mlbB1 SER 123 H -0.11 0.78 0.26 -0.55 8.46 8.85 1mlbB1 SER 123 HA -0.23 0.16 0.84 -0.75 4.49 4.51 1mlbB1 SER 123 HB2 -0.46 -0.09 0.13 -0.04 3.95 3.50 1mlbB1 SER 123 HB3 -0.63 -0.02 -0.02 -0.04 3.93 3.22 1mlbB1 VAL 124 H -0.32 0.21 0.03 -0.55 8.24 7.62 1mlbB1 VAL 124 HA -0.28 0.30 0.86 -0.75 4.13 4.26 1mlbB1 VAL 124 HB -0.14 -0.02 0.09 -0.04 2.12 2.01 1mlbB1 VAL 124 HG13 -0.13 -0.00 -0.18 -0.04 0.97 0.62 1mlbB1 VAL 124 HG23 -0.16 0.00 -0.21 -0.04 0.95 0.54 1mlbB1 PHE 125 H -0.10 0.84 0.37 -0.55 8.34 8.90 1mlbB1 PHE 125 HA 0.01 0.20 0.91 -0.75 4.62 4.99 1mlbB1 PHE 125 HB2 0.03 -0.11 0.08 -0.04 3.15 3.11 1mlbB1 PHE 125 HB3 0.03 0.09 -0.02 -0.04 3.06 3.12 1mlbB1 PHE 125 HD2 0.02 0.04 -0.08 -0.04 7.28 7.22 1mlbB1 PHE 125 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.26 1mlbB1 PHE 125 HZ 0.01 0.00 -0.07 -0.04 7.32 7.23 1mlbB1 PRO 126 HA 0.13 0.13 0.65 -0.51 4.44 4.84 1mlbB1 PRO 126 HB2 0.10 -0.01 0.04 -0.04 2.28 2.37 1mlbB1 PRO 126 HB3 0.08 0.06 -0.04 -0.04 2.02 2.09 1mlbB1 PRO 126 HG2 0.09 0.00 0.18 -0.04 2.03 2.26 1mlbB1 PRO 126 HG3 0.09 0.06 0.13 -0.04 2.03 2.27 1mlbB1 PRO 126 HD2 0.23 0.07 0.30 -0.04 3.68 4.24 1mlbB1 PRO 126 HD3 0.14 0.20 0.17 -0.04 3.65 4.13 1mlbB1 LEU 127 H 0.17 0.74 0.29 -0.55 8.37 9.02 1mlbB1 LEU 127 HA 0.09 0.16 0.80 -0.75 4.35 4.64 1mlbB1 LEU 127 HB2 0.13 -0.11 0.06 -0.04 1.64 1.68 1mlbB1 LEU 127 HB3 0.09 0.03 -0.07 -0.04 1.64 1.65 1mlbB1 LEU 127 HG 0.15 0.02 -0.39 -0.04 1.64 1.38 1mlbB1 LEU 127 HD13 0.13 -0.03 -0.18 -0.04 0.93 0.81 1mlbB1 LEU 127 HD23 0.11 0.03 -0.20 -0.04 0.89 0.79 1mlbB1 ALA 128 H 0.06 0.24 0.04 -0.55 8.40 8.20 1mlbB1 ALA 128 HA 0.06 0.12 0.73 -0.75 4.34 4.49 1mlbB1 ALA 128 HB3 0.05 -0.01 -0.06 -0.04 1.41 1.35 1mlbB1 PRO 129 HA 0.02 -0.02 0.45 -0.51 4.44 4.39 1mlbB1 PRO 129 HB2 0.01 0.12 0.01 -0.04 2.28 2.37 1mlbB1 PRO 129 HB3 0.02 0.10 0.14 -0.04 2.02 2.23 1mlbB1 PRO 129 HG2 0.02 -0.00 0.01 -0.04 2.03 2.01 1mlbB1 PRO 129 HG3 0.01 0.05 0.02 -0.04 2.03 2.08 1mlbB1 PRO 129 HD2 0.03 0.04 0.11 -0.04 3.68 3.82 1mlbB1 PRO 129 HD3 0.03 0.15 0.21 -0.04 3.65 4.00 1mlbB1 GLY 130 H 0.02 0.09 0.18 -0.55 8.43 8.17 1mlbB1 GLY 130 HA2 0.01 0.08 0.51 -0.51 4.01 4.10 1mlbB1 GLY 130 HA3 0.01 0.01 0.37 -0.51 4.01 3.89 1mlbB1 SER 131 H 0.01 0.14 0.18 -0.55 8.46 8.24 1mlbB1 SER 131 HA 0.01 0.11 0.38 -0.75 4.49 4.24 1mlbB1 SER 131 HB2 0.00 0.00 0.11 -0.04 3.95 4.03 1mlbB1 SER 131 HB3 0.01 0.09 0.16 -0.04 3.93 4.15 1mlbB1 ALA 132 H 0.01 -0.00 -0.48 -0.55 8.40 7.38 1mlbB1 ALA 132 HA 0.00 0.11 0.79 -0.75 4.34 4.49 1mlbB1 ALA 132 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 1mlbB1 ALA 133 H 0.00 0.14 0.14 -0.55 8.40 8.14 1mlbB1 ALA 133 HA 0.00 0.04 0.29 -0.75 4.34 3.93 1mlbB1 ALA 133 HB3 0.00 0.04 -0.02 -0.04 1.41 1.39 1mlbB1 GLN 134 H 0.00 -0.02 -0.71 -0.55 8.47 7.20 1mlbB1 GLN 134 HA 0.01 0.08 0.51 -0.75 4.36 4.20 1mlbB1 GLN 134 HB2 0.01 0.53 -0.11 -0.04 2.15 2.54 1mlbB1 GLN 134 HB3 0.01 -0.12 -0.04 -0.04 2.02 1.83 1mlbB1 GLN 134 HG2 0.01 -0.05 -0.02 -0.04 2.40 2.30 1mlbB1 GLN 134 HG3 0.01 0.03 -0.14 -0.04 2.39 2.26 1mlbB1 GLN 134 HE21 0.00 0.01 -0.11 -0.04 6.97 6.83 1mlbB1 GLN 134 HE22 0.01 0.00 -0.10 -0.04 7.69 7.55 1mlbB1 THR 135 H 0.00 -0.04 -0.03 -0.55 8.28 7.66 1mlbB1 THR 135 HA 0.00 0.05 0.34 -0.75 4.39 4.03 1mlbB1 THR 135 HB 0.00 -0.07 0.05 -0.04 4.32 4.26 1mlbB1 THR 135 HG23 0.00 0.00 -0.08 -0.04 1.22 1.10 1mlbB1 ASN 136 H -0.00 0.36 0.29 -0.55 8.53 8.63 1mlbB1 ASN 136 HA -0.00 -0.04 0.35 -0.75 4.76 4.31 1mlbB1 ASN 136 HB2 -0.00 0.35 0.05 -0.04 2.88 3.23 1mlbB1 ASN 136 HB3 -0.00 0.29 0.01 -0.04 2.79 3.04 1mlbB1 ASN 136 HD21 -0.00 -0.07 0.06 -0.04 7.03 6.98 1mlbB1 ASN 136 HD22 -0.00 0.13 0.11 -0.04 7.74 7.94 1mlbB1 SER 137 H -0.00 0.05 0.20 -0.55 8.46 8.16 1mlbB1 SER 137 HA -0.01 0.16 0.80 -0.75 4.49 4.69 1mlbB1 SER 137 HB2 -0.00 0.02 0.08 -0.04 3.95 4.01 1mlbB1 SER 137 HB3 -0.01 -0.03 0.17 -0.04 3.93 4.03 1mlbB1 MET 138 H -0.01 -0.02 0.15 -0.55 8.47 8.04 1mlbB1 MET 138 HA -0.02 0.05 0.50 -0.75 4.52 4.29 1mlbB1 MET 138 HB2 -0.01 -0.03 -0.02 -0.04 2.15 2.04 1mlbB1 MET 138 HB3 -0.02 0.04 -0.10 -0.04 2.03 1.91 1mlbB1 MET 138 HG2 -0.01 -0.07 -0.03 -0.04 2.63 2.48 1mlbB1 MET 138 HG3 -0.02 0.03 -0.08 -0.04 2.56 2.46 1mlbB1 MET 138 HE3 -0.04 -0.01 -0.24 -0.04 2.10 1.78 1mlbB1 VAL 139 H -0.04 0.59 0.35 -0.55 8.24 8.59 1mlbB1 VAL 139 HA -0.01 0.14 0.56 -0.75 4.13 4.06 1mlbB1 VAL 139 HB -0.01 0.12 -0.09 -0.04 2.12 2.09 1mlbB1 VAL 139 HG13 -0.02 -0.01 -0.24 -0.04 0.97 0.65 1mlbB1 VAL 139 HG23 -0.01 -0.02 -0.20 -0.04 0.95 0.69 1mlbB1 THR 140 H -0.01 0.24 0.13 -0.55 8.28 8.09 1mlbB1 THR 140 HA -0.07 0.27 1.16 -0.75 4.39 5.00 1mlbB1 THR 140 HB 0.01 -0.02 0.08 -0.04 4.32 4.35 1mlbB1 THR 140 HG23 0.02 0.02 -0.15 -0.04 1.22 1.07 1mlbB1 LEU 141 H -0.14 0.56 0.36 -0.55 8.37 8.61 1mlbB1 LEU 141 HA 0.04 0.19 0.69 -0.75 4.35 4.51 1mlbB1 LEU 141 HB2 -0.15 0.03 0.12 -0.04 1.64 1.60 1mlbB1 LEU 141 HB3 -0.05 -0.03 0.08 -0.04 1.64 1.60 1mlbB1 LEU 141 HG 0.07 0.03 0.06 -0.04 1.64 1.76 1mlbB1 LEU 141 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 1mlbB1 LEU 141 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.76 1mlbB1 GLY 142 H 0.20 0.64 0.38 -0.55 8.43 9.10 1mlbB1 GLY 142 HA2 0.36 0.26 0.94 -0.51 4.01 5.06 1mlbB1 GLY 142 HA3 0.21 -0.02 0.32 -0.51 4.01 4.02 1mlbB1 CYS 143 H 0.36 0.54 0.37 -0.55 8.50 9.22 1mlbB1 CYS 143 HA 0.12 0.23 1.02 -0.75 4.58 5.20 1mlbB1 CYS 143 HB2 -0.14 -0.03 -0.03 -0.04 2.97 2.73 1mlbB1 CYS 143 HB3 -0.06 -0.08 -0.03 -0.04 2.97 2.77 1mlbB1 LEU 144 H 0.12 0.95 0.33 -0.55 8.37 9.22 1mlbB1 LEU 144 HA 0.11 0.16 0.90 -0.75 4.35 4.76 1mlbB1 LEU 144 HB2 0.16 -0.01 -0.00 -0.04 1.64 1.74 1mlbB1 LEU 144 HB3 0.25 0.01 0.15 -0.04 1.64 2.00 1mlbB1 LEU 144 HG 0.19 -0.01 -0.13 -0.04 1.64 1.65 1mlbB1 LEU 144 HD13 0.12 0.02 -0.06 -0.04 0.93 0.96 1mlbB1 LEU 144 HD23 0.21 -0.00 -0.06 -0.04 0.89 0.99 1mlbB1 VAL 145 H 0.07 0.72 0.25 -0.55 8.24 8.73 1mlbB1 VAL 145 HA -0.11 0.14 0.73 -0.75 4.13 4.14 1mlbB1 VAL 145 HB 0.04 -0.06 0.10 -0.04 2.12 2.16 1mlbB1 VAL 145 HG13 -0.18 -0.00 -0.21 -0.04 0.97 0.54 1mlbB1 VAL 145 HG23 -0.07 0.01 -0.33 -0.04 0.95 0.52 1mlbB1 LYS 146 H -0.14 0.88 0.22 -0.55 8.42 8.83 1mlbB1 LYS 146 HA 0.10 0.06 0.78 -0.75 4.32 4.50 1mlbB1 LYS 146 HB2 0.10 -0.06 -0.10 -0.04 1.87 1.78 1mlbB1 LYS 146 HB3 -0.04 0.13 0.07 -0.04 1.79 1.91 1mlbB1 LYS 146 HG2 0.17 0.01 -0.08 -0.04 1.46 1.52 1mlbB1 LYS 146 HG3 0.08 0.03 -0.09 -0.04 1.46 1.43 1mlbB1 LYS 146 HD2 0.12 -0.03 -0.05 -0.04 1.69 1.68 1mlbB1 LYS 146 HD3 0.23 -0.00 -0.06 -0.04 1.68 1.81 1mlbB1 LYS 146 HE2 0.07 -0.01 -0.05 -0.04 2.99 2.96 1mlbB1 LYS 146 HE3 0.09 -0.01 -0.05 -0.04 2.99 2.98 1mlbB1 GLY 147 H 0.04 0.19 0.18 -0.55 8.43 8.29 1mlbB1 GLY 147 HA2 -0.03 -0.04 0.30 -0.51 4.01 3.73 1mlbB1 GLY 147 HA3 0.02 -0.01 0.31 -0.51 4.01 3.82 1mlbB1 TYR 148 H -0.19 0.27 0.13 -0.55 8.29 7.94 1mlbB1 TYR 148 HA -0.06 0.41 0.63 -0.75 4.56 4.79 1mlbB1 TYR 148 HB2 -0.56 0.07 -0.01 -0.04 3.06 2.52 1mlbB1 TYR 148 HB3 -0.22 -0.06 -0.27 -0.04 2.98 2.39 1mlbB1 TYR 148 HD2 0.04 0.10 -0.41 -0.04 7.15 6.84 1mlbB1 TYR 148 HE2 0.01 -0.03 -0.26 -0.04 6.85 6.53 1mlbB1 PHE 149 H 0.27 0.73 0.22 -0.55 8.34 9.01 1mlbB1 PHE 149 HA 0.22 -0.07 0.42 -0.75 4.62 4.43 1mlbB1 PHE 149 HB2 -0.03 0.07 -0.07 -0.04 3.15 3.08 1mlbB1 PHE 149 HB3 0.07 0.15 -0.11 -0.04 3.06 3.13 1mlbB1 PHE 149 HD2 -0.08 -0.00 -0.27 -0.04 7.28 6.88 1mlbB1 PHE 149 HE2 -0.02 0.02 -0.18 -0.04 7.38 7.17 1mlbB1 PHE 149 HZ 0.05 -0.01 -0.19 -0.04 7.32 7.13 1mlbB1 PRO 150 HA -0.70 0.05 0.23 -0.51 4.44 3.51 1mlbB1 PRO 150 HB2 -0.44 0.06 0.04 -0.04 2.28 1.89 1mlbB1 PRO 150 HB3 -1.44 0.02 -0.05 -0.04 2.02 0.52 1mlbB1 PRO 150 HG2 -0.12 0.15 -0.06 -0.04 2.03 1.96 1mlbB1 PRO 150 HG3 -0.08 0.03 -0.06 -0.04 2.03 1.88 1mlbB1 PRO 150 HD2 -0.06 0.02 0.15 -0.04 3.68 3.75 1mlbB1 PRO 150 HD3 0.10 0.12 0.24 -0.04 3.65 4.08 1mlbB1 GLU 151 H -0.12 0.06 0.02 -0.55 8.60 8.01 1mlbB1 GLU 151 HA 0.16 0.02 0.47 -0.75 4.29 4.19 1mlbB1 GLU 151 HB2 -0.15 -0.01 0.04 -0.04 2.09 1.93 1mlbB1 GLU 151 HB3 -0.11 0.03 -0.01 -0.04 1.99 1.86 1mlbB1 GLU 151 HG2 -1.00 -0.04 -0.07 -0.04 2.34 1.18 1mlbB1 GLU 151 HG3 -0.71 0.02 -0.03 -0.04 2.34 1.58 1mlbB1 PRO 152 HA 0.02 -0.03 0.38 -0.51 4.44 4.30 1mlbB1 PRO 152 HB2 -0.04 0.13 0.01 -0.04 2.28 2.34 1mlbB1 PRO 152 HB3 -0.04 -0.01 0.02 -0.04 2.02 1.95 1mlbB1 PRO 152 HG2 -0.06 0.01 -0.08 -0.04 2.03 1.86 1mlbB1 PRO 152 HG3 -0.05 0.01 0.02 -0.04 2.03 1.97 1mlbB1 PRO 152 HD2 -0.09 0.02 0.25 -0.04 3.68 3.82 1mlbB1 PRO 152 HD3 -0.05 0.10 0.25 -0.04 3.65 3.90 1mlbB1 VAL 153 H -0.09 0.11 0.17 -0.55 8.24 7.88 1mlbB1 VAL 153 HA -0.08 0.28 1.04 -0.75 4.13 4.62 1mlbB1 VAL 153 HB -0.25 0.06 0.03 -0.04 2.12 1.92 1mlbB1 VAL 153 HG13 -0.91 -0.02 -0.13 -0.04 0.97 -0.13 1mlbB1 VAL 153 HG23 -0.31 -0.03 -0.18 -0.04 0.95 0.39 1mlbB1 THR 154 H -0.10 0.79 0.37 -0.55 8.28 8.80 1mlbB1 THR 154 HA -0.07 0.13 0.84 -0.75 4.39 4.54 1mlbB1 THR 154 HB -0.06 0.02 0.06 -0.04 4.32 4.30 1mlbB1 THR 154 HG23 -0.06 -0.02 -0.17 -0.04 1.22 0.93 1mlbB1 VAL 155 H -0.07 0.24 0.11 -0.55 8.24 7.97 1mlbB1 VAL 155 HA -0.19 0.50 1.09 -0.75 4.13 4.77 1mlbB1 VAL 155 HB -0.07 -0.02 0.07 -0.04 2.12 2.06 1mlbB1 VAL 155 HG13 -0.34 -0.00 -0.21 -0.04 0.97 0.38 1mlbB1 VAL 155 HG23 -0.12 -0.01 -0.26 -0.04 0.95 0.52 1mlbB1 THR 156 H -0.21 0.52 0.29 -0.55 8.28 8.34 1mlbB1 THR 156 HA 0.03 0.19 0.64 -0.75 4.39 4.50 1mlbB1 THR 156 HB 0.02 -0.00 0.01 -0.04 4.32 4.31 1mlbB1 THR 156 HG23 -0.03 0.03 -0.25 -0.04 1.22 0.93 1mlbB1 TRP 157 H 0.26 0.33 0.11 -0.55 7.97 8.12 1mlbB1 TRP 157 HA -0.01 0.26 1.07 -0.75 4.62 5.19 1mlbB1 TRP 157 HB2 -0.02 0.14 0.10 -0.04 3.23 3.41 1mlbB1 TRP 157 HB3 -0.01 0.00 0.04 -0.04 3.23 3.23 1mlbB1 TRP 157 HD1 -0.03 0.04 -0.22 -0.04 7.22 6.96 1mlbB1 TRP 157 HE1 -0.01 0.01 -0.33 -0.04 10.20 9.83 1mlbB1 TRP 157 HE3 0.01 -0.01 -0.26 -0.04 7.59 7.28 1mlbB1 TRP 157 HZ2 0.04 0.22 -0.36 -0.04 7.44 7.30 1mlbB1 TRP 157 HZ3 0.02 0.00 -0.24 -0.04 7.13 6.88 1mlbB1 TRP 157 HH2 0.04 0.01 -0.44 -0.04 7.19 6.76 1mlbB1 ASN 158 H 0.17 0.77 0.31 -0.55 8.53 9.24 1mlbB1 ASN 158 HA 0.08 0.06 0.34 -0.75 4.76 4.48 1mlbB1 ASN 158 HB2 0.11 -0.06 -0.19 -0.04 2.88 2.69 1mlbB1 ASN 158 HB3 0.06 0.06 0.22 -0.04 2.79 3.09 1mlbB1 ASN 158 HD21 0.06 0.12 0.04 -0.04 7.03 7.20 1mlbB1 ASN 158 HD22 0.05 -0.03 -0.02 -0.04 7.74 7.71 1mlbB1 SER 159 H 0.03 0.09 -0.25 -0.55 8.46 7.78 1mlbB1 SER 159 HA -0.00 0.02 0.13 -0.75 4.49 3.88 1mlbB1 SER 159 HB2 0.01 0.10 -0.09 -0.04 3.95 3.93 1mlbB1 SER 159 HB3 0.00 0.04 0.12 -0.04 3.93 4.05 1mlbB1 GLY 160 H 0.06 0.13 -0.49 -0.55 8.43 7.58 1mlbB1 GLY 160 HA2 0.04 -0.04 0.21 -0.51 4.01 3.71 1mlbB1 GLY 160 HA3 0.02 0.14 0.45 -0.51 4.01 4.11 1mlbB1 SER 161 H 0.05 0.60 -0.32 -0.55 8.46 8.24 1mlbB1 SER 161 HA 0.02 0.06 0.52 -0.75 4.49 4.34 1mlbB1 SER 161 HB2 0.04 -0.08 0.09 -0.04 3.95 3.95 1mlbB1 SER 161 HB3 0.02 -0.06 0.07 -0.04 3.93 3.92 1mlbB1 LEU 162 H 0.08 0.23 -0.06 -0.55 8.37 8.07 1mlbB1 LEU 162 HA -0.01 0.03 0.46 -0.75 4.35 4.08 1mlbB1 LEU 162 HB2 0.13 -0.07 0.05 -0.04 1.64 1.71 1mlbB1 LEU 162 HB3 -0.07 0.07 -0.01 -0.04 1.64 1.59 1mlbB1 LEU 162 HG 0.04 -0.03 -0.03 -0.04 1.64 1.57 1mlbB1 LEU 162 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1mlbB1 LEU 162 HD23 -0.06 0.03 -0.01 -0.04 0.89 0.80 1mlbB1 SER 163 H -0.01 0.12 0.35 -0.55 8.46 8.37 1mlbB1 SER 163 HA 0.01 0.18 0.79 -0.75 4.49 4.72 1mlbB1 SER 163 HB2 -0.02 -0.05 -0.05 -0.04 3.95 3.79 1mlbB1 SER 163 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.97 1mlbB1 SER 164 H -0.04 -0.01 0.20 -0.55 8.46 8.06 1mlbB1 SER 164 HA -0.08 0.12 0.93 -0.75 4.49 4.71 1mlbB1 SER 164 HB2 -0.05 -0.01 0.19 -0.04 3.95 4.04 1mlbB1 SER 164 HB3 -0.06 0.05 0.05 -0.04 3.93 3.92 1mlbB1 GLY 165 H -0.15 0.24 0.18 -0.55 8.43 8.16 1mlbB1 GLY 165 HA2 -0.15 0.03 0.32 -0.51 4.01 3.70 1mlbB1 GLY 165 HA3 -0.15 0.21 0.62 -0.51 4.01 4.18 1mlbB1 VAL 166 H -0.20 0.10 -0.24 -0.55 8.24 7.34 1mlbB1 VAL 166 HA -0.22 0.31 0.66 -0.75 4.13 4.12 1mlbB1 VAL 166 HB -0.09 0.06 0.01 -0.04 2.12 2.07 1mlbB1 VAL 166 HG13 0.16 -0.02 -0.21 -0.04 0.97 0.86 1mlbB1 VAL 166 HG23 -0.15 0.01 -0.32 -0.04 0.95 0.46 1mlbB1 HIS 167 H -0.05 0.67 0.37 -0.55 8.41 8.85 1mlbB1 HIS 167 HA -0.21 0.14 0.74 -0.75 4.63 4.55 1mlbB1 HIS 167 HB2 -0.30 -0.05 0.14 -0.04 3.26 3.02 1mlbB1 HIS 167 HB3 -0.80 0.01 0.01 -0.04 3.20 2.39 1mlbB1 HIS 167 HD2 -0.01 0.05 -0.09 -0.04 6.97 6.87 1mlbB1 HIS 167 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.63 1mlbB1 THR 168 H -0.15 0.23 0.10 -0.55 8.28 7.91 1mlbB1 THR 168 HA -0.01 0.19 1.10 -0.75 4.39 4.92 1mlbB1 THR 168 HB -0.01 -0.02 0.12 -0.04 4.32 4.37 1mlbB1 THR 168 HG23 0.03 0.02 -0.08 -0.04 1.22 1.16 1mlbB1 PHE 169 H 0.21 0.55 0.29 -0.55 8.34 8.83 1mlbB1 PHE 169 HA 0.06 0.13 0.66 -0.75 4.62 4.71 1mlbB1 PHE 169 HB2 0.07 -0.06 0.13 -0.04 3.15 3.25 1mlbB1 PHE 169 HB3 0.05 0.07 0.11 -0.04 3.06 3.25 1mlbB1 PHE 169 HD2 0.06 0.07 -0.06 -0.04 7.28 7.30 1mlbB1 PHE 169 HE2 0.00 -0.01 -0.08 -0.04 7.38 7.25 1mlbB1 PHE 169 HZ -0.07 0.00 -0.06 -0.04 7.32 7.16 1mlbB1 PRO 170 HA 0.07 0.01 0.53 -0.51 4.44 4.54 1mlbB1 PRO 170 HB2 0.09 0.01 0.07 -0.04 2.28 2.41 1mlbB1 PRO 170 HB3 0.06 0.03 0.09 -0.04 2.02 2.16 1mlbB1 PRO 170 HG2 0.10 0.01 0.11 -0.04 2.03 2.21 1mlbB1 PRO 170 HG3 0.06 0.04 0.10 -0.04 2.03 2.19 1mlbB1 PRO 170 HD2 0.24 0.06 0.27 -0.04 3.68 4.20 1mlbB1 PRO 170 HD3 0.08 0.27 0.13 -0.04 3.65 4.09 1mlbB1 ALA 171 H 0.04 0.02 0.19 -0.55 8.40 8.09 1mlbB1 ALA 171 HA 0.13 0.17 0.36 -0.75 4.34 4.25 1mlbB1 ALA 171 HB3 0.03 -0.03 -0.03 -0.04 1.41 1.33 1mlbB1 VAL 172 H 0.13 0.59 0.43 -0.55 8.24 8.83 1mlbB1 VAL 172 HA 0.12 0.11 0.76 -0.75 4.13 4.36 1mlbB1 VAL 172 HB 0.07 -0.03 0.15 -0.04 2.12 2.27 1mlbB1 VAL 172 HG13 0.06 0.03 -0.05 -0.04 0.97 0.98 1mlbB1 VAL 172 HG23 0.05 0.03 -0.12 -0.04 0.95 0.87 1mlbB1 LEU 173 H 0.10 0.13 0.16 -0.55 8.37 8.21 1mlbB1 LEU 173 HA -0.10 0.35 0.79 -0.75 4.35 4.64 1mlbB1 LEU 173 HB2 0.07 0.01 0.11 -0.04 1.64 1.78 1mlbB1 LEU 173 HB3 -0.02 -0.05 0.10 -0.04 1.64 1.63 1mlbB1 LEU 173 HG -0.17 -0.21 -0.02 -0.04 1.64 1.20 1mlbB1 LEU 173 HD13 -0.87 0.15 -0.38 -0.04 0.93 -0.21 1mlbB1 LEU 173 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 1mlbB1 GLN 174 H -0.09 0.92 0.15 -0.55 8.47 8.91 1mlbB1 GLN 174 HA -0.02 0.04 0.52 -0.75 4.36 4.14 1mlbB1 GLN 174 HB2 -0.00 0.01 0.13 -0.04 2.15 2.24 1mlbB1 GLN 174 HB3 0.01 0.05 -0.25 -0.04 2.02 1.78 1mlbB1 GLN 174 HG2 -0.00 -0.02 -0.01 -0.04 2.40 2.32 1mlbB1 GLN 174 HG3 -0.00 0.01 -0.04 -0.04 2.39 2.32 1mlbB1 GLN 174 HE21 0.02 -0.00 -0.04 -0.04 6.97 6.91 1mlbB1 GLN 174 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1mlbB1 SER 175 H -0.04 0.17 0.04 -0.55 8.46 8.09 1mlbB1 SER 175 HA -0.05 0.04 0.31 -0.75 4.49 4.04 1mlbB1 SER 175 HB2 -0.04 0.01 0.13 -0.04 3.95 4.01 1mlbB1 SER 175 HB3 -0.03 -0.01 -0.11 -0.04 3.93 3.74 1mlbB1 ASP 176 H -0.11 0.04 -0.08 -0.55 8.40 7.70 1mlbB1 ASP 176 HA -0.18 -0.00 0.26 -0.75 4.63 3.95 1mlbB1 ASP 176 HB2 -0.13 0.26 -0.53 -0.04 2.71 2.27 1mlbB1 ASP 176 HB3 -0.22 -0.04 0.09 -0.04 2.70 2.49 1mlbB1 LEU 177 H -0.15 0.07 -0.95 -0.55 8.37 6.79 1mlbB1 LEU 177 HA -0.15 0.23 0.58 -0.75 4.35 4.26 1mlbB1 LEU 177 HB2 -0.08 0.12 -0.02 -0.04 1.64 1.62 1mlbB1 LEU 177 HB3 -0.08 -0.06 -0.01 -0.04 1.64 1.46 1mlbB1 LEU 177 HG -0.10 0.04 -0.22 -0.04 1.64 1.32 1mlbB1 LEU 177 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.84 1mlbB1 LEU 177 HD23 -0.05 0.04 -0.18 -0.04 0.89 0.65 1mlbB1 TYR 178 H -0.29 0.74 0.24 -0.55 8.29 8.44 1mlbB1 TYR 178 HA -0.16 0.32 1.02 -0.75 4.56 4.99 1mlbB1 TYR 178 HB2 -1.47 0.03 -0.06 -0.04 3.06 1.52 1mlbB1 TYR 178 HB3 -0.47 -0.02 -0.11 -0.04 2.98 2.33 1mlbB1 TYR 178 HD2 -0.16 0.08 -0.33 -0.04 7.15 6.69 1mlbB1 TYR 178 HE2 -0.11 -0.06 -0.12 -0.04 6.85 6.52 1mlbB1 THR 179 H 0.09 0.60 0.35 -0.55 8.28 8.77 1mlbB1 THR 179 HA 0.14 0.29 1.01 -0.75 4.39 5.07 1mlbB1 THR 179 HB 0.07 -0.00 0.02 -0.04 4.32 4.37 1mlbB1 THR 179 HG23 0.10 -0.00 -0.18 -0.04 1.22 1.09 1mlbB1 LEU 180 H 0.21 0.62 0.30 -0.55 8.37 8.94 1mlbB1 LEU 180 HA 0.16 0.15 0.59 -0.75 4.35 4.49 1mlbB1 LEU 180 HB2 0.21 -0.05 -0.10 -0.04 1.64 1.66 1mlbB1 LEU 180 HB3 0.22 0.03 0.02 -0.04 1.64 1.87 1mlbB1 LEU 180 HG 0.14 0.09 -0.06 -0.04 1.64 1.77 1mlbB1 LEU 180 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.91 1mlbB1 LEU 180 HD23 0.02 -0.03 -0.31 -0.04 0.89 0.53 1mlbB1 SER 181 H 0.22 0.30 0.21 -0.55 8.46 8.65 1mlbB1 SER 181 HA 0.16 0.34 0.95 -0.75 4.49 5.19 1mlbB1 SER 181 HB2 0.21 0.04 0.01 -0.04 3.95 4.17 1mlbB1 SER 181 HB3 0.13 -0.01 -0.05 -0.04 3.93 3.96 1mlbB1 SER 182 H 0.25 0.50 0.37 -0.55 8.46 9.04 1mlbB1 SER 182 HA 0.27 0.33 0.85 -0.75 4.49 5.17 1mlbB1 SER 182 HB2 0.19 0.01 0.22 -0.04 3.95 4.32 1mlbB1 SER 182 HB3 0.16 -0.07 -0.03 -0.04 3.93 3.95 1mlbB1 SER 183 H 0.23 0.54 0.34 -0.55 8.46 9.02 1mlbB1 SER 183 HA 0.17 0.25 1.11 -0.75 4.49 5.27 1mlbB1 SER 183 HB2 0.09 0.11 0.05 -0.04 3.95 4.16 1mlbB1 SER 183 HB3 0.27 -0.06 0.02 -0.04 3.93 4.12 1mlbB1 VAL 184 H -0.63 0.30 0.13 -0.55 8.24 7.49 1mlbB1 VAL 184 HA -0.45 0.16 0.48 -0.75 4.13 3.56 1mlbB1 VAL 184 HB -2.04 -0.04 -0.12 -0.04 2.12 -0.12 1mlbB1 VAL 184 HG13 -1.05 -0.02 -0.08 -0.04 0.97 -0.22 1mlbB1 VAL 184 HG23 -0.47 0.01 -0.17 -0.04 0.95 0.28 1mlbB1 THR 185 H -0.19 0.20 0.11 -0.55 8.28 7.85 1mlbB1 THR 185 HA -0.13 0.39 1.35 -0.75 4.39 5.25 1mlbB1 THR 185 HB -0.06 -0.06 0.06 -0.04 4.32 4.22 1mlbB1 THR 185 HG23 -0.04 -0.02 -0.26 -0.04 1.22 0.87 1mlbB1 VAL 186 H -0.08 0.83 0.38 -0.55 8.24 8.81 1mlbB1 VAL 186 HA -0.06 0.15 0.82 -0.75 4.13 4.29 1mlbB1 VAL 186 HB -0.05 0.04 0.12 -0.04 2.12 2.18 1mlbB1 VAL 186 HG13 -0.12 -0.02 -0.32 -0.04 0.97 0.47 1mlbB1 VAL 186 HG23 -0.06 0.03 -0.11 -0.04 0.95 0.78 1mlbB1 PRO 187 HA -0.02 0.16 0.72 -0.51 4.44 4.79 1mlbB1 PRO 187 HB2 -0.01 -0.13 0.04 -0.04 2.28 2.14 1mlbB1 PRO 187 HB3 -0.02 0.04 0.15 -0.04 2.02 2.15 1mlbB1 PRO 187 HG2 -0.02 0.00 0.22 -0.04 2.03 2.18 1mlbB1 PRO 187 HG3 -0.02 0.06 0.13 -0.04 2.03 2.16 1mlbB1 PRO 187 HD2 -0.04 0.15 0.31 -0.04 3.68 4.05 1mlbB1 PRO 187 HD3 -0.03 0.12 0.15 -0.04 3.65 3.85 1mlbB1 SER 188 H -0.01 1.19 0.42 -0.55 8.46 9.51 1mlbB1 SER 188 HA -0.01 0.06 0.23 -0.75 4.49 4.01 1mlbB1 SER 188 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.94 1mlbB1 SER 188 HB3 -0.01 0.01 -0.07 -0.04 3.93 3.83 1mlbB1 SER 189 H -0.01 -0.12 -0.90 -0.55 8.46 6.88 1mlbB1 SER 189 HA -0.00 0.09 0.62 -0.75 4.49 4.44 1mlbB1 SER 189 HB2 -0.01 0.00 0.04 -0.04 3.95 3.95 1mlbB1 SER 189 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.88 1mlbB1 PRO 190 HA -0.00 -0.00 0.37 -0.51 4.44 4.30 1mlbB1 PRO 190 HB2 -0.01 -0.09 0.16 -0.04 2.28 2.30 1mlbB1 PRO 190 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 1mlbB1 PRO 190 HG2 -0.02 -0.01 0.13 -0.04 2.03 2.09 1mlbB1 PRO 190 HG3 -0.01 -0.02 0.07 -0.04 2.03 2.03 1mlbB1 PRO 190 HD2 -0.01 0.46 0.11 -0.04 3.68 4.19 1mlbB1 PRO 190 HD3 -0.01 -0.02 0.09 -0.04 3.65 3.67 1mlbB1 ARG 191 H -0.01 0.13 -0.02 -0.55 8.46 8.00 1mlbB1 ARG 191 HA 0.01 0.05 0.47 -0.75 4.34 4.12 1mlbB1 ARG 191 HB2 -0.01 -0.05 0.05 -0.04 1.90 1.86 1mlbB1 ARG 191 HB3 0.01 0.04 -0.07 -0.04 1.80 1.74 1mlbB1 ARG 191 HG2 0.03 0.28 0.10 -0.04 1.67 2.04 1mlbB1 ARG 191 HG3 0.02 -0.10 0.04 -0.04 1.67 1.59 1mlbB1 ARG 191 HD2 0.03 -0.02 0.10 -0.04 3.22 3.29 1mlbB1 ARG 191 HD3 0.05 0.08 0.11 -0.04 3.22 3.41 1mlbB1 PRO 192 HA 0.02 0.07 0.32 -0.51 4.44 4.34 1mlbB1 PRO 192 HB2 0.02 0.01 0.15 -0.04 2.28 2.42 1mlbB1 PRO 192 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 1mlbB1 PRO 192 HG2 0.01 0.01 0.05 -0.04 2.03 2.05 1mlbB1 PRO 192 HG3 0.01 -0.02 0.01 -0.04 2.03 2.00 1mlbB1 PRO 192 HD2 0.01 0.11 0.35 -0.04 3.68 4.11 1mlbB1 PRO 192 HD3 0.01 0.11 -0.25 -0.04 3.65 3.48 1mlbB1 SER 193 H 0.01 0.58 0.03 -0.55 8.46 8.53 1mlbB1 SER 193 HA 0.01 0.05 0.67 -0.75 4.49 4.46 1mlbB1 SER 193 HB2 0.01 -0.10 0.06 -0.04 3.95 3.87 1mlbB1 SER 193 HB3 0.01 -0.08 0.05 -0.04 3.93 3.87 1mlbB1 GLU 194 H 0.01 0.48 -0.18 -0.55 8.60 8.37 1mlbB1 GLU 194 HA 0.01 0.12 0.79 -0.75 4.29 4.46 1mlbB1 GLU 194 HB2 0.01 -0.19 -0.24 -0.04 2.09 1.63 1mlbB1 GLU 194 HB3 0.01 0.03 -0.16 -0.04 1.99 1.84 1mlbB1 GLU 194 HG2 0.00 0.11 -0.01 -0.04 2.34 2.40 1mlbB1 GLU 194 HG3 0.00 -0.05 -0.03 -0.04 2.34 2.23 1mlbB1 THR 195 H 0.02 0.16 -0.03 -0.55 8.28 7.88 1mlbB1 THR 195 HA 0.04 0.10 0.39 -0.75 4.39 4.16 1mlbB1 THR 195 HB 0.03 -0.02 0.11 -0.04 4.32 4.40 1mlbB1 THR 195 HG23 0.04 -0.02 -0.19 -0.04 1.22 1.01 1mlbB1 VAL 196 H 0.07 0.25 0.19 -0.55 8.24 8.20 1mlbB1 VAL 196 HA 0.11 0.11 0.77 -0.75 4.13 4.37 1mlbB1 VAL 196 HB 0.11 0.03 0.16 -0.04 2.12 2.37 1mlbB1 VAL 196 HG13 0.24 -0.02 -0.18 -0.04 0.97 0.98 1mlbB1 VAL 196 HG23 0.02 0.04 -0.10 -0.04 0.95 0.87 1mlbB1 THR 197 H 0.18 0.14 0.13 -0.55 8.28 8.18 1mlbB1 THR 197 HA 0.10 0.25 0.98 -0.75 4.39 4.96 1mlbB1 THR 197 HB 0.05 -0.08 -0.04 -0.04 4.32 4.21 1mlbB1 THR 197 HG23 -0.02 -0.00 -0.39 -0.04 1.22 0.77 1mlbB1 CYS 198 H -0.06 0.77 0.15 -0.55 8.50 8.82 1mlbB1 CYS 198 HA -0.77 0.11 0.81 -0.75 4.58 3.97 1mlbB1 CYS 198 HB2 -0.48 -0.01 0.03 -0.04 2.97 2.47 1mlbB1 CYS 198 HB3 -0.25 0.07 0.21 -0.04 2.97 2.96 1mlbB1 ASN 199 H -0.35 0.55 0.30 -0.55 8.53 8.48 1mlbB1 ASN 199 HA -0.14 0.52 1.04 -0.75 4.76 5.43 1mlbB1 ASN 199 HB2 -0.12 -0.08 0.07 -0.04 2.88 2.72 1mlbB1 ASN 199 HB3 -0.09 0.08 0.03 -0.04 2.79 2.77 1mlbB1 ASN 199 HD21 -0.03 -0.06 -0.17 -0.04 7.03 6.73 1mlbB1 ASN 199 HD22 -0.06 0.16 -0.11 -0.04 7.74 7.69 1mlbB1 VAL 200 H -0.13 0.54 0.38 -0.55 8.24 8.48 1mlbB1 VAL 200 HA -0.16 0.48 1.11 -0.75 4.13 4.80 1mlbB1 VAL 200 HB -0.14 -0.08 0.03 -0.04 2.12 1.89 1mlbB1 VAL 200 HG13 -0.18 -0.01 -0.27 -0.04 0.97 0.47 1mlbB1 VAL 200 HG23 -0.22 -0.00 -0.37 -0.04 0.95 0.32 1mlbB1 ALA 201 H -0.11 0.57 0.38 -0.55 8.40 8.69 1mlbB1 ALA 201 HA -0.05 0.36 1.08 -0.75 4.34 4.97 1mlbB1 ALA 201 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.32 1mlbB1 HIS 202 H 0.02 0.95 0.26 -0.55 8.41 9.10 1mlbB1 HIS 202 HA -0.12 0.29 0.99 -0.75 4.63 5.03 1mlbB1 HIS 202 HB2 -0.15 0.02 -0.01 -0.04 3.26 3.08 1mlbB1 HIS 202 HB3 -0.06 -0.11 0.22 -0.04 3.20 3.21 1mlbB1 HIS 202 HD2 -0.20 0.06 -0.12 -0.04 6.97 6.66 1mlbB1 HIS 202 HE1 0.13 0.40 -0.14 -0.04 7.75 8.09 1mlbB1 PRO 203 HA -0.08 0.06 0.39 -0.51 4.44 4.30 1mlbB1 PRO 203 HB2 -0.12 0.07 0.02 -0.04 2.28 2.21 1mlbB1 PRO 203 HB3 -0.07 0.02 0.06 -0.04 2.02 1.99 1mlbB1 PRO 203 HG2 -0.11 0.11 0.06 -0.04 2.03 2.05 1mlbB1 PRO 203 HG3 -0.08 -0.00 0.00 -0.04 2.03 1.92 1mlbB1 PRO 203 HD2 -0.26 0.32 0.21 -0.04 3.68 3.92 1mlbB1 PRO 203 HD3 -0.09 0.18 0.07 -0.04 3.65 3.78 1mlbB1 ALA 204 H -0.41 0.23 -0.09 -0.55 8.40 7.59 1mlbB1 ALA 204 HA -0.11 0.04 0.41 -0.75 4.34 3.93 1mlbB1 ALA 204 HB3 -0.31 0.03 0.08 -0.04 1.41 1.17 1mlbB1 SER 205 H -0.13 0.09 -0.35 -0.55 8.46 7.53 1mlbB1 SER 205 HA 0.07 0.15 0.52 -0.75 4.49 4.48 1mlbB1 SER 205 HB2 0.17 -0.07 -0.14 -0.04 3.95 3.87 1mlbB1 SER 205 HB3 0.13 0.02 0.03 -0.04 3.93 4.07 1mlbB1 SER 206 H -0.03 0.29 -0.17 -0.55 8.46 8.01 1mlbB1 SER 206 HA -0.01 -0.04 0.27 -0.75 4.49 3.95 1mlbB1 SER 206 HB2 0.01 0.21 -0.04 -0.04 3.95 4.09 1mlbB1 SER 206 HB3 -0.00 -0.10 0.20 -0.04 3.93 3.99 1mlbB1 THR 207 H 0.04 0.38 -0.01 -0.55 8.28 8.14 1mlbB1 THR 207 HA 0.00 0.15 0.73 -0.75 4.39 4.53 1mlbB1 THR 207 HB 0.03 -0.13 0.03 -0.04 4.32 4.21 1mlbB1 THR 207 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.08 1mlbB1 LYS 208 H -0.02 0.30 0.15 -0.55 8.42 8.30 1mlbB1 LYS 208 HA -0.04 0.23 0.87 -0.75 4.32 4.62 1mlbB1 LYS 208 HB2 -0.02 0.02 0.03 -0.04 1.87 1.86 1mlbB1 LYS 208 HB3 -0.03 -0.02 -0.04 -0.04 1.79 1.65 1mlbB1 LYS 208 HG2 -0.04 -0.01 -0.06 -0.04 1.46 1.31 1mlbB1 LYS 208 HG3 -0.03 0.03 -0.03 -0.04 1.46 1.39 1mlbB1 LYS 208 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.52 1mlbB1 LYS 208 HD3 -0.02 0.03 -0.11 -0.04 1.68 1.54 1mlbB1 LYS 208 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.88 1mlbB1 LYS 208 HE3 -0.02 -0.00 -0.07 -0.04 2.99 2.85 1mlbB1 VAL 209 H -0.07 0.91 0.32 -0.55 8.24 8.85 1mlbB1 VAL 209 HA -0.05 0.12 0.87 -0.75 4.13 4.32 1mlbB1 VAL 209 HB -0.10 -0.05 0.12 -0.04 2.12 2.05 1mlbB1 VAL 209 HG13 -0.06 -0.00 -0.07 -0.04 0.97 0.80 1mlbB1 VAL 209 HG23 -0.06 0.02 -0.20 -0.04 0.95 0.66 1mlbB1 ASP 210 H -0.04 0.25 0.08 -0.55 8.40 8.14 1mlbB1 ASP 210 HA -0.07 0.15 0.70 -0.75 4.63 4.66 1mlbB1 ASP 210 HB2 -0.02 0.01 0.19 -0.04 2.71 2.85 1mlbB1 ASP 210 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.60 1mlbB1 LYS 211 H -0.09 0.87 0.07 -0.55 8.42 8.71 1mlbB1 LYS 211 HA -0.01 0.16 0.93 -0.75 4.32 4.64 1mlbB1 LYS 211 HB2 -0.07 -0.03 -0.04 -0.04 1.87 1.69 1mlbB1 LYS 211 HB3 -0.07 -0.06 0.07 -0.04 1.79 1.69 1mlbB1 LYS 211 HG2 0.01 0.11 -0.15 -0.04 1.46 1.39 1mlbB1 LYS 211 HG3 0.03 0.02 -0.16 -0.04 1.46 1.31 1mlbB1 LYS 211 HD2 0.03 0.00 0.12 -0.04 1.69 1.80 1mlbB1 LYS 211 HD3 -0.00 -0.01 0.11 -0.04 1.68 1.74 1mlbB1 LYS 211 HE2 0.08 0.01 0.10 -0.04 2.99 3.14 1mlbB1 LYS 211 HE3 0.04 -0.05 0.08 -0.04 2.99 3.03 1mlbB1 LYS 212 H 0.02 0.19 0.11 -0.55 8.42 8.19 1mlbB1 LYS 212 HA 0.06 0.09 0.68 -0.75 4.32 4.40 1mlbB1 LYS 212 HB2 0.03 -0.02 0.04 -0.04 1.87 1.88 1mlbB1 LYS 212 HB3 0.04 -0.01 0.00 -0.04 1.79 1.78 1mlbB1 LYS 212 HG2 0.06 0.08 -0.12 -0.04 1.46 1.44 1mlbB1 LYS 212 HG3 0.05 -0.01 -0.10 -0.04 1.46 1.37 1mlbB1 LYS 212 HD2 0.03 0.04 -0.10 -0.04 1.69 1.63 1mlbB1 LYS 212 HD3 0.03 -0.03 -0.08 -0.04 1.68 1.56 1mlbB1 LYS 212 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 1mlbB1 LYS 212 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1mlbB1 ILE 213 H 0.11 0.44 0.22 -0.55 8.25 8.48 1mlbB1 ILE 213 HA 0.09 0.13 0.76 -0.75 4.18 4.41 1mlbB1 ILE 213 HB 0.12 -0.04 0.18 -0.04 1.89 2.12 1mlbB1 ILE 213 HG12 0.24 -0.03 -0.00 -0.04 1.49 1.65 1mlbB1 ILE 213 HG13 0.35 -0.05 -0.04 -0.04 1.21 1.44 1mlbB1 ILE 213 HG23 0.11 0.01 -0.15 -0.04 0.93 0.85 1mlbB1 ILE 213 HD13 0.23 0.03 -0.05 -0.04 0.88 1.05 1mlbB1 VAL 214 H 0.05 0.23 0.06 -0.55 8.24 8.04 1mlbB1 VAL 214 HA 0.04 0.18 0.92 -0.75 4.13 4.52 1mlbB1 VAL 214 HB 0.03 0.09 -0.01 -0.04 2.12 2.19 1mlbB1 VAL 214 HG13 0.03 -0.02 0.01 -0.04 0.97 0.96 1mlbB1 VAL 214 HG23 0.04 0.00 0.05 -0.04 0.95 0.99 1mlbB1 PRO 215 HA 0.03 0.06 0.38 -0.51 4.44 4.39 1mlbB1 PRO 215 HB2 0.02 -0.05 0.07 -0.04 2.28 2.28 1mlbB1 PRO 215 HB3 0.02 0.06 0.01 -0.04 2.02 2.07 1mlbB1 PRO 215 HG2 0.02 0.07 0.10 -0.04 2.03 2.18 1mlbB1 PRO 215 HG3 0.02 0.06 0.06 -0.04 2.03 2.14 1mlbB1 PRO 215 HD2 0.03 0.07 0.25 -0.04 3.68 3.99 1mlbB1 PRO 215 HD3 0.03 0.32 0.19 -0.04 3.65 4.15 1mlbB1 ARG 216 H 0.02 0.23 0.05 -0.55 8.46 8.21 1mlbB1 ARG 216 HA 0.02 0.09 0.69 -0.75 4.34 4.39 1mlbB1 ARG 216 HB2 0.02 0.15 0.15 -0.04 1.90 2.17 1mlbB1 ARG 216 HB3 0.01 -0.07 0.18 -0.04 1.80 1.88 1mlbB1 ARG 216 HG2 0.01 -0.04 0.01 -0.04 1.67 1.62 1mlbB1 ARG 216 HG3 0.02 0.06 -0.05 -0.04 1.67 1.66 1mlbB1 ARG 216 HD2 0.02 0.20 -0.22 -0.04 3.22 3.17 1mlbB1 ARG 216 HD3 0.01 -0.14 0.03 -0.04 3.22 3.08 1mlbB1 ASP 217 H 0.01 0.36 -0.13 -0.55 8.40 8.10 1mlbB1 ASP 217 HA 0.01 0.18 0.71 -0.75 4.63 4.78 1mlbB1 ASP 217 HB2 0.01 -0.00 -0.08 -0.04 2.71 2.60 1mlbB1 ASP 217 HB3 0.01 0.02 -0.04 -0.04 2.70 2.64 1mlbB1 CYS 218 H 0.01 0.06 -0.00 -0.55 8.50 8.02 1mlbB1 CYS 218 HA 0.01 0.12 0.23 -0.75 4.58 4.18 1mlbB1 CYS 218 HB2 0.01 0.01 0.07 -0.04 2.97 3.02 1mlbB1 CYS 218 HB3 0.01 0.03 0.07 -0.04 2.97 3.04