============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 5 1.000 30.144 32.943 5.427 -99.200 -91.000 PHE 6 1.000 24.169 39.435 5.628 -99.200 -91.000 PHE 8 1.000 24.077 40.778 16.718 -99.200 -91.000 HIS 22 0.900 25.845 50.003 24.216 -99.200 -91.000 TYR 32 0.840 27.440 58.182 42.326 -99.200 -91.000 TYR 43 0.840 30.521 50.334 28.841 -99.200 -91.000 PHE 51 1.000 34.836 46.056 22.681 -99.200 -91.000 TYR 54 0.840 42.297 42.621 24.579 -99.200 -91.000 TYR 59 0.840 36.925 34.806 23.311 -99.200 -91.000 TYR 76 0.840 32.959 59.325 36.032 -99.200 -91.000 PHE 78 1.000 29.417 54.289 38.627 -99.200 -91.000 TYR 80 0.840 31.282 45.763 38.299 -99.200 -91.000 PHE 84 1.000 28.170 46.309 33.041 -99.200 -91.000 TRP 85 1.040 28.347 39.522 30.404 -99.200 -91.000 TRP6 85 1.020 29.079 41.368 29.097 -99.200 -91.000 HIS 88 0.900 26.346 44.326 27.824 -99.200 -91.000 HIS 91 0.900 23.154 44.928 24.792 -99.200 -91.000 TYR 94 0.840 14.151 48.973 26.573 -99.200 -91.000 TYR 98 0.840 21.126 49.445 11.017 -99.200 -91.000 TYR 112 0.840 22.960 33.529 -3.375 -99.200 -91.000 HIS 113 0.900 26.297 28.610 5.100 -99.200 -91.000 TYR 123 0.840 25.541 39.433 25.784 -99.200 -91.000 HIS 126 0.900 21.863 41.155 21.288 -99.200 -91.000 PHE 136 1.000 22.252 35.006 10.819 -99.200 -91.000 PHE 147 1.000 44.231 33.278 16.935 -99.200 -91.000 PHE 148 1.000 38.556 39.372 20.632 -99.200 -91.000 HIS 151 0.900 44.485 35.098 13.536 -99.200 -91.000 PHE 155 1.000 37.224 37.501 8.428 -99.200 -91.000 TYR 171 0.840 32.349 39.659 7.427 -99.200 -91.000 PHE 201 1.000 39.430 55.108 7.044 -99.200 -91.000 TRP 202 1.040 32.946 54.569 1.448 -99.200 -91.000 TRP6 202 1.020 31.348 55.614 0.060 -99.200 -91.000 PHE 207 1.000 30.783 44.725 -5.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x42A1 ILE 2 HA 0.04 -0.01 0.16 -0.75 4.18 3.62 1x42A1 ILE 2 HB -0.06 -0.04 -0.02 -0.04 1.89 1.73 1x42A1 ILE 2 HG12 -0.02 -0.01 -0.08 -0.04 1.49 1.34 1x42A1 ILE 2 HG13 -0.09 -0.08 -0.10 -0.04 1.21 0.89 1x42A1 ILE 2 HG23 -0.11 -0.03 -0.24 -0.04 0.93 0.51 1x42A1 ILE 2 HD13 0.00 0.01 -0.15 -0.04 0.88 0.70 1x42A1 ARG 3 H 0.09 0.50 0.32 -0.55 8.46 8.81 1x42A1 ARG 3 HA 0.24 0.25 0.99 -0.75 4.34 5.07 1x42A1 ARG 3 HB2 0.08 -0.01 0.11 -0.04 1.90 2.04 1x42A1 ARG 3 HB3 0.08 -0.04 0.18 -0.04 1.80 1.98 1x42A1 ARG 3 HG2 0.08 0.11 -0.05 -0.04 1.67 1.77 1x42A1 ARG 3 HG3 0.07 -0.01 -0.08 -0.04 1.67 1.60 1x42A1 ARG 3 HD2 0.04 -0.00 0.05 -0.04 3.22 3.27 1x42A1 ARG 3 HD3 0.03 -0.04 0.02 -0.04 3.22 3.19 1x42A1 ALA 4 H 0.08 0.41 0.26 -0.55 8.40 8.60 1x42A1 ALA 4 HA 0.07 0.16 0.95 -0.75 4.34 4.77 1x42A1 ALA 4 HB3 -0.06 -0.00 -0.11 -0.04 1.41 1.19 1x42A1 VAL 5 H -0.13 0.77 0.28 -0.55 8.24 8.61 1x42A1 VAL 5 HA -0.09 0.14 0.95 -0.75 4.13 4.37 1x42A1 VAL 5 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 1x42A1 VAL 5 HG13 -0.38 -0.02 -0.17 -0.04 0.97 0.35 1x42A1 VAL 5 HG23 -0.27 0.00 -0.26 -0.04 0.95 0.38 1x42A1 PHE 6 H 0.15 0.79 0.30 -0.55 8.34 9.03 1x42A1 PHE 6 HA 0.23 0.23 1.04 -0.75 4.62 5.37 1x42A1 PHE 6 HB2 0.34 0.05 0.08 -0.04 3.15 3.58 1x42A1 PHE 6 HB3 0.36 0.02 -0.23 -0.04 3.06 3.17 1x42A1 PHE 6 HD2 0.16 0.07 -0.17 -0.04 7.28 7.30 1x42A1 PHE 6 HE2 0.12 0.02 -0.22 -0.04 7.38 7.25 1x42A1 PHE 6 HZ -0.02 0.08 -0.28 -0.04 7.32 7.05 1x42A1 PHE 7 H 0.53 0.63 0.64 -0.55 8.34 9.58 1x42A1 PHE 7 HA -0.01 0.12 1.21 -0.75 4.62 5.18 1x42A1 PHE 7 HB2 0.28 0.02 0.05 -0.04 3.15 3.46 1x42A1 PHE 7 HB3 0.15 0.06 0.03 -0.04 3.06 3.26 1x42A1 PHE 7 HD2 0.14 0.08 -0.07 -0.04 7.28 7.38 1x42A1 PHE 7 HE2 0.01 -0.01 -0.12 -0.04 7.38 7.21 1x42A1 PHE 7 HZ -0.02 -0.01 -0.15 -0.04 7.32 7.10 1x42A1 ASP 8 H -0.02 0.43 0.38 -0.55 8.40 8.64 1x42A1 ASP 8 HA 0.28 0.51 0.70 -0.75 4.63 5.36 1x42A1 ASP 8 HB2 -0.03 0.04 0.26 -0.04 2.71 2.94 1x42A1 ASP 8 HB3 0.09 -0.12 0.06 -0.04 2.70 2.70 1x42A1 PHE 9 H 0.27 0.04 0.16 -0.55 8.34 8.25 1x42A1 PHE 9 HA 0.07 0.25 0.95 -0.75 4.62 5.14 1x42A1 PHE 9 HB2 0.00 0.16 -0.08 -0.04 3.15 3.19 1x42A1 PHE 9 HB3 0.04 -0.10 0.18 -0.04 3.06 3.14 1x42A1 PHE 9 HD2 0.01 -0.01 -0.01 -0.04 7.28 7.23 1x42A1 PHE 9 HE2 -0.13 0.03 -0.10 -0.04 7.38 7.14 1x42A1 PHE 9 HZ -0.86 0.09 -0.16 -0.04 7.32 6.35 1x42A1 VAL 10 H 0.02 0.14 0.19 -0.55 8.24 8.04 1x42A1 VAL 10 HA -0.40 0.06 0.49 -0.75 4.13 3.53 1x42A1 VAL 10 HB 0.00 -0.00 0.14 -0.04 2.12 2.22 1x42A1 VAL 10 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.87 1x42A1 VAL 10 HG23 -0.13 0.02 0.06 -0.04 0.95 0.86 1x42A1 GLY 11 H -0.06 0.49 0.22 -0.55 8.43 8.54 1x42A1 GLY 11 HA2 0.14 -0.04 0.39 -0.51 4.01 3.98 1x42A1 GLY 11 HA3 0.09 0.10 0.59 -0.51 4.01 4.28 1x42A1 THR 12 H 0.10 0.18 -0.70 -0.55 8.28 7.32 1x42A1 THR 12 HA 0.14 0.16 0.81 -0.75 4.39 4.73 1x42A1 THR 12 HB 0.17 0.09 -0.30 -0.04 4.32 4.24 1x42A1 THR 12 HG23 0.22 0.03 -0.20 -0.04 1.22 1.22 1x42A1 LEU 13 H 0.14 0.48 0.19 -0.55 8.37 8.63 1x42A1 LEU 13 HA 0.20 0.12 0.87 -0.75 4.35 4.78 1x42A1 LEU 13 HB2 0.31 -0.01 0.13 -0.04 1.64 2.03 1x42A1 LEU 13 HB3 0.16 -0.04 0.03 -0.04 1.64 1.75 1x42A1 LEU 13 HG 0.25 0.19 -0.00 -0.04 1.64 2.04 1x42A1 LEU 13 HD13 0.29 0.00 -0.07 -0.04 0.93 1.11 1x42A1 LEU 13 HD23 -0.10 0.01 -0.13 -0.04 0.89 0.63 1x42A1 LEU 14 H -0.15 0.41 0.21 -0.55 8.37 8.30 1x42A1 LEU 14 HA -0.19 0.18 0.66 -0.75 4.35 4.24 1x42A1 LEU 14 HB2 -0.76 0.05 -0.03 -0.04 1.64 0.86 1x42A1 LEU 14 HB3 -0.53 -0.20 0.09 -0.04 1.64 0.96 1x42A1 LEU 14 HG -0.18 0.07 -0.12 -0.04 1.64 1.37 1x42A1 LEU 14 HD13 -0.05 0.03 -0.10 -0.04 0.93 0.78 1x42A1 LEU 14 HD23 -0.14 -0.00 -0.05 -0.04 0.89 0.65 1x42A1 SER 15 H -0.39 0.70 0.35 -0.55 8.46 8.58 1x42A1 SER 15 HA -1.26 0.04 0.40 -0.75 4.49 2.91 1x42A1 SER 15 HB2 -0.80 0.08 -0.05 -0.04 3.95 3.13 1x42A1 SER 15 HB3 -0.33 0.33 0.17 -0.04 3.93 4.06 1x42A1 VAL 16 H 0.05 0.21 0.22 -0.55 8.24 8.17 1x42A1 VAL 16 HA -0.01 0.10 0.45 -0.75 4.13 3.92 1x42A1 VAL 16 HB 0.14 -0.03 0.17 -0.04 2.12 2.35 1x42A1 VAL 16 HG13 0.07 0.02 -0.09 -0.04 0.97 0.92 1x42A1 VAL 16 HG23 0.13 0.03 0.12 -0.04 0.95 1.19 1x42A1 GLU 17 H 0.01 0.09 -0.05 -0.55 8.60 8.10 1x42A1 GLU 17 HA 0.00 0.11 0.41 -0.75 4.29 4.05 1x42A1 GLU 17 HB2 -0.01 0.02 0.01 -0.04 2.09 2.08 1x42A1 GLU 17 HB3 0.01 0.08 0.04 -0.04 1.99 2.08 1x42A1 GLU 17 HG2 0.06 0.08 0.03 -0.04 2.34 2.47 1x42A1 GLU 17 HG3 0.06 0.01 0.03 -0.04 2.34 2.40 1x42A1 GLY 18 H -0.11 -0.01 -0.40 -0.55 8.43 7.37 1x42A1 GLY 18 HA2 -0.07 0.12 0.47 -0.51 4.01 4.02 1x42A1 GLY 18 HA3 -0.10 0.08 0.32 -0.51 4.01 3.80 1x42A1 GLU 19 H -0.13 0.41 -0.09 -0.55 8.60 8.24 1x42A1 GLU 19 HA -0.30 0.09 0.39 -0.75 4.29 3.71 1x42A1 GLU 19 HB2 -0.13 0.03 0.11 -0.04 2.09 2.05 1x42A1 GLU 19 HB3 -0.34 0.01 -0.00 -0.04 1.99 1.62 1x42A1 GLU 19 HG2 -0.32 0.03 0.07 -0.04 2.34 2.08 1x42A1 GLU 19 HG3 0.03 -0.01 -0.00 -0.04 2.34 2.31 1x42A1 ALA 20 H -0.11 0.41 -0.28 -0.55 8.40 7.87 1x42A1 ALA 20 HA -0.01 0.01 0.35 -0.75 4.34 3.93 1x42A1 ALA 20 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 1x42A1 LYS 21 H -0.09 0.39 -0.18 -0.55 8.42 7.98 1x42A1 LYS 21 HA -0.09 0.01 0.47 -0.75 4.32 3.96 1x42A1 LYS 21 HB2 -0.07 -0.04 0.12 -0.04 1.87 1.84 1x42A1 LYS 21 HB3 -0.09 0.14 0.20 -0.04 1.79 2.01 1x42A1 LYS 21 HG2 -0.20 0.02 -0.29 -0.04 1.46 0.95 1x42A1 LYS 21 HG3 -0.13 -0.05 -0.00 -0.04 1.46 1.24 1x42A1 LYS 21 HD2 -0.03 -0.07 0.00 -0.04 1.69 1.55 1x42A1 LYS 21 HD3 -0.02 0.10 0.02 -0.04 1.68 1.74 1x42A1 LYS 21 HE2 0.10 0.04 -0.01 -0.04 2.99 3.08 1x42A1 LYS 21 HE3 -0.08 0.01 -0.05 -0.04 2.99 2.83 1x42A1 THR 22 H -0.18 0.58 -0.11 -0.55 8.28 8.03 1x42A1 THR 22 HA -0.18 0.02 0.34 -0.75 4.39 3.82 1x42A1 THR 22 HB -0.41 0.01 0.18 -0.04 4.32 4.06 1x42A1 THR 22 HG23 -0.66 -0.01 -0.10 -0.04 1.22 0.41 1x42A1 HIS 23 H -0.19 0.85 -0.04 -0.55 8.41 8.49 1x42A1 HIS 23 HA -0.12 -0.00 0.43 -0.75 4.63 4.19 1x42A1 HIS 23 HB2 0.00 0.07 0.14 -0.04 3.26 3.43 1x42A1 HIS 23 HB3 0.03 -0.06 0.01 -0.04 3.20 3.13 1x42A1 HIS 23 HD2 -0.13 0.02 -0.07 -0.04 6.97 6.74 1x42A1 HIS 23 HE1 0.22 -0.07 -0.05 -0.04 7.75 7.81 1x42A1 LEU 24 H -0.02 0.52 -0.23 -0.55 8.37 8.09 1x42A1 LEU 24 HA -0.02 -0.02 0.44 -0.75 4.35 3.99 1x42A1 LEU 24 HB2 -0.03 -0.01 0.12 -0.04 1.64 1.68 1x42A1 LEU 24 HB3 -0.08 0.10 0.14 -0.04 1.64 1.77 1x42A1 LEU 24 HG -0.07 0.05 -0.10 -0.04 1.64 1.48 1x42A1 LEU 24 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.78 1x42A1 LEU 24 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.76 1x42A1 LYS 25 H -0.13 0.47 -0.21 -0.55 8.42 7.99 1x42A1 LYS 25 HA -0.13 -0.01 0.43 -0.75 4.32 3.85 1x42A1 LYS 25 HB2 -0.19 0.17 0.12 -0.04 1.87 1.92 1x42A1 LYS 25 HB3 -0.18 -0.08 -0.03 -0.04 1.79 1.46 1x42A1 LYS 25 HG2 -0.38 0.22 0.03 -0.04 1.46 1.29 1x42A1 LYS 25 HG3 -0.84 -0.07 -0.03 -0.04 1.46 0.48 1x42A1 LYS 25 HD2 -0.24 -0.03 -0.00 -0.04 1.69 1.38 1x42A1 LYS 25 HD3 -0.20 -0.01 -0.09 -0.04 1.68 1.34 1x42A1 LYS 25 HE2 -0.32 -0.00 -0.04 -0.04 2.99 2.59 1x42A1 LYS 25 HE3 -0.46 -0.02 -0.04 -0.04 2.99 2.44 1x42A1 ILE 26 H -0.08 0.46 -0.20 -0.55 8.25 7.88 1x42A1 ILE 26 HA -0.03 -0.00 0.26 -0.75 4.18 3.65 1x42A1 ILE 26 HB -0.06 0.16 0.15 -0.04 1.89 2.10 1x42A1 ILE 26 HG12 -0.10 0.00 -0.11 -0.04 1.49 1.25 1x42A1 ILE 26 HG13 -0.11 0.19 0.01 -0.04 1.21 1.26 1x42A1 ILE 26 HG23 0.05 -0.05 0.01 -0.04 0.93 0.91 1x42A1 ILE 26 HD13 -0.24 -0.01 -0.02 -0.04 0.88 0.57 1x42A1 GLU 28 HA -0.08 -0.10 0.38 -0.75 4.29 3.75 1x42A1 GLU 28 HB2 -0.07 0.11 0.14 -0.04 2.09 2.23 1x42A1 GLU 28 HB3 -0.06 -0.06 0.02 -0.04 1.99 1.85 1x42A1 GLU 28 HG2 -0.06 -0.08 0.11 -0.04 2.34 2.27 1x42A1 GLU 28 HG3 -0.07 0.09 0.16 -0.04 2.34 2.48 1x42A1 GLU 29 H -0.05 0.65 -0.87 -0.55 8.60 7.79 1x42A1 GLU 29 HA -0.02 -0.03 0.45 -0.75 4.29 3.93 1x42A1 GLU 29 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 1x42A1 GLU 29 HB3 -0.01 0.14 0.16 -0.04 1.99 2.23 1x42A1 GLU 29 HG2 0.01 -0.06 -0.07 -0.04 2.34 2.19 1x42A1 GLU 29 HG3 0.01 -0.02 -0.16 -0.04 2.34 2.12 1x42A1 VAL 30 H -0.02 0.74 0.36 -0.55 8.24 8.76 1x42A1 VAL 30 HA 0.00 -0.02 0.49 -0.75 4.13 3.85 1x42A1 VAL 30 HB -0.08 0.02 0.01 -0.04 2.12 2.03 1x42A1 VAL 30 HG13 -0.09 -0.02 -0.14 -0.04 0.97 0.68 1x42A1 VAL 30 HG23 0.19 0.03 0.07 -0.04 0.95 1.19 1x42A1 LEU 31 H -0.15 0.12 -0.31 -0.55 8.37 7.49 1x42A1 LEU 31 HA -0.31 0.02 0.32 -0.75 4.35 3.63 1x42A1 LEU 31 HB2 -0.13 0.10 0.10 -0.04 1.64 1.67 1x42A1 LEU 31 HB3 -0.09 0.05 -0.08 -0.04 1.64 1.48 1x42A1 LEU 31 HG -0.40 -0.05 -0.10 -0.04 1.64 1.04 1x42A1 LEU 31 HD13 -0.16 0.04 -0.09 -0.04 0.93 0.68 1x42A1 LEU 31 HD23 -0.76 -0.02 -0.12 -0.04 0.89 -0.05 1x42A1 GLY 32 H -0.05 0.66 0.04 -0.55 8.43 8.53 1x42A1 GLY 32 HA2 -0.01 0.04 0.36 -0.51 4.01 3.88 1x42A1 GLY 32 HA3 0.00 -0.02 0.52 -0.51 4.01 4.00 1x42A1 ASP 33 H 0.03 0.10 0.23 -0.55 8.40 8.21 1x42A1 ASP 33 HA 0.00 0.18 0.71 -0.75 4.63 4.77 1x42A1 ASP 33 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 1x42A1 ASP 33 HB3 0.00 -0.02 0.13 -0.04 2.70 2.77 1x42A1 TYR 34 H 0.13 0.43 -0.20 -0.55 8.29 8.10 1x42A1 TYR 34 HA 0.01 0.03 0.43 -0.75 4.56 4.28 1x42A1 TYR 34 HB2 -0.01 0.11 0.18 -0.04 3.06 3.30 1x42A1 TYR 34 HB3 -0.10 -0.06 0.05 -0.04 2.98 2.83 1x42A1 TYR 34 HD2 0.03 -0.07 -0.10 -0.04 7.15 6.97 1x42A1 TYR 34 HE2 0.17 0.03 -0.12 -0.04 6.85 6.90 1x42A1 PRO 35 HA -0.09 0.12 0.40 -0.51 4.44 4.36 1x42A1 PRO 35 HB2 -0.13 -0.03 0.22 -0.04 2.28 2.30 1x42A1 PRO 35 HB3 -0.14 0.03 0.15 -0.04 2.02 2.01 1x42A1 PRO 35 HG2 -0.43 0.04 -0.01 -0.04 2.03 1.59 1x42A1 PRO 35 HG3 -0.30 0.00 0.09 -0.04 2.03 1.78 1x42A1 PRO 35 HD2 -1.64 0.08 0.11 -0.04 3.68 2.19 1x42A1 PRO 35 HD3 -0.37 0.13 0.23 -0.04 3.65 3.59 1x42A1 LEU 36 H 0.03 0.62 -0.32 -0.55 8.37 8.16 1x42A1 LEU 36 HA -0.01 0.12 0.82 -0.75 4.35 4.53 1x42A1 LEU 36 HB2 0.25 0.06 -0.13 -0.04 1.64 1.78 1x42A1 LEU 36 HB3 0.06 0.03 -0.08 -0.04 1.64 1.61 1x42A1 LEU 36 HG -0.19 -0.01 -0.30 -0.04 1.64 1.10 1x42A1 LEU 36 HD13 -0.26 -0.01 0.01 -0.04 0.93 0.63 1x42A1 LEU 36 HD23 -0.26 0.00 -0.12 -0.04 0.89 0.47 1x42A1 ASN 37 H -0.05 0.12 0.08 -0.55 8.53 8.13 1x42A1 ASN 37 HA -0.04 0.22 0.48 -0.75 4.76 4.66 1x42A1 ASN 37 HB2 -0.03 0.10 0.12 -0.04 2.88 3.03 1x42A1 ASN 37 HB3 -0.04 -0.07 0.20 -0.04 2.79 2.84 1x42A1 ASN 37 HD21 -0.02 0.03 0.00 -0.04 7.03 7.01 1x42A1 ASN 37 HD22 -0.02 0.05 0.02 -0.04 7.74 7.76 1x42A1 PRO 38 HA -0.10 0.05 0.41 -0.51 4.44 4.30 1x42A1 PRO 38 HB2 -0.06 0.11 0.09 -0.04 2.28 2.38 1x42A1 PRO 38 HB3 -0.08 0.13 0.20 -0.04 2.02 2.23 1x42A1 PRO 38 HG2 -0.05 -0.10 0.14 -0.04 2.03 1.98 1x42A1 PRO 38 HG3 -0.05 0.12 0.15 -0.04 2.03 2.20 1x42A1 PRO 38 HD2 -0.04 -0.01 0.29 -0.04 3.68 3.88 1x42A1 PRO 38 HD3 -0.06 0.37 0.31 -0.04 3.65 4.23 1x42A1 LYS 39 H -0.04 0.14 -0.23 -0.55 8.42 7.73 1x42A1 LYS 39 HA -0.01 0.11 0.39 -0.75 4.32 4.05 1x42A1 LYS 39 HB2 -0.02 -0.01 0.03 -0.04 1.87 1.83 1x42A1 LYS 39 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 1x42A1 LYS 39 HG2 -0.02 0.04 0.02 -0.04 1.46 1.47 1x42A1 LYS 39 HG3 -0.02 0.01 0.04 -0.04 1.46 1.45 1x42A1 LYS 39 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1x42A1 LYS 39 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 1x42A1 LYS 39 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1x42A1 LYS 39 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1x42A1 THR 40 H -0.04 0.26 -0.29 -0.55 8.28 7.66 1x42A1 THR 40 HA -0.00 0.04 0.44 -0.75 4.39 4.12 1x42A1 THR 40 HB -0.09 0.14 0.15 -0.04 4.32 4.48 1x42A1 THR 40 HG23 -0.03 0.00 -0.06 -0.04 1.22 1.10 1x42A1 LEU 41 H -0.10 0.45 -0.13 -0.55 8.37 8.05 1x42A1 LEU 41 HA -0.06 0.01 0.31 -0.75 4.35 3.86 1x42A1 LEU 41 HB2 -0.18 0.00 -0.03 -0.04 1.64 1.39 1x42A1 LEU 41 HB3 -0.09 0.17 0.06 -0.04 1.64 1.74 1x42A1 LEU 41 HG 0.01 -0.02 -0.25 -0.04 1.64 1.34 1x42A1 LEU 41 HD13 0.19 -0.02 -0.05 -0.04 0.93 1.01 1x42A1 LEU 41 HD23 -0.22 0.02 -0.15 -0.04 0.89 0.51 1x42A1 LEU 42 H -0.01 0.64 -0.21 -0.55 8.37 8.24 1x42A1 LEU 42 HA 0.07 0.02 0.36 -0.75 4.35 4.05 1x42A1 LEU 42 HB2 0.01 0.12 0.04 -0.04 1.64 1.77 1x42A1 LEU 42 HB3 0.03 0.05 0.16 -0.04 1.64 1.83 1x42A1 LEU 42 HG 0.10 -0.07 -0.29 -0.04 1.64 1.33 1x42A1 LEU 42 HD13 0.14 0.00 -0.16 -0.04 0.93 0.86 1x42A1 LEU 42 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1x42A1 ASP 43 H 0.04 0.59 -0.16 -0.55 8.40 8.32 1x42A1 ASP 43 HA 0.07 -0.04 0.40 -0.75 4.63 4.32 1x42A1 ASP 43 HB2 0.04 0.05 0.16 -0.04 2.71 2.92 1x42A1 ASP 43 HB3 0.04 0.15 0.20 -0.04 2.70 3.05 1x42A1 GLU 44 H 0.09 0.52 -0.21 -0.55 8.60 8.45 1x42A1 GLU 44 HA 0.08 -0.02 0.42 -0.75 4.29 4.02 1x42A1 GLU 44 HB2 0.14 0.16 0.17 -0.04 2.09 2.52 1x42A1 GLU 44 HB3 0.19 -0.02 -0.06 -0.04 1.99 2.06 1x42A1 GLU 44 HG2 0.14 -0.02 0.02 -0.04 2.34 2.44 1x42A1 GLU 44 HG3 0.32 0.01 -0.02 -0.04 2.34 2.60 1x42A1 TYR 45 H 0.22 0.63 -0.10 -0.55 8.29 8.49 1x42A1 TYR 45 HA 0.03 0.00 0.44 -0.75 4.56 4.28 1x42A1 TYR 45 HB2 0.06 0.09 0.10 -0.04 3.06 3.26 1x42A1 TYR 45 HB3 0.04 0.09 0.16 -0.04 2.98 3.23 1x42A1 TYR 45 HD2 0.01 0.01 -0.08 -0.04 7.15 7.05 1x42A1 TYR 45 HE2 0.06 0.04 -0.03 -0.04 6.85 6.88 1x42A1 GLU 46 H 0.17 0.71 -0.10 -0.55 8.60 8.84 1x42A1 GLU 46 HA 0.05 -0.03 0.37 -0.75 4.29 3.93 1x42A1 GLU 46 HB2 0.10 0.15 0.21 -0.04 2.09 2.51 1x42A1 GLU 46 HB3 0.10 -0.08 0.04 -0.04 1.99 2.00 1x42A1 GLU 46 HG2 0.23 -0.08 0.02 -0.04 2.34 2.47 1x42A1 GLU 46 HG3 0.22 0.16 0.07 -0.04 2.34 2.75 1x42A1 LYS 47 H 0.04 0.56 -0.06 -0.55 8.42 8.41 1x42A1 LYS 47 HA -0.01 -0.04 0.33 -0.75 4.32 3.85 1x42A1 LYS 47 HB2 0.03 0.00 0.14 -0.04 1.87 2.00 1x42A1 LYS 47 HB3 0.02 0.13 0.19 -0.04 1.79 2.09 1x42A1 LYS 47 HG2 -0.01 0.01 -0.23 -0.04 1.46 1.19 1x42A1 LYS 47 HG3 0.00 -0.06 0.02 -0.04 1.46 1.38 1x42A1 LYS 47 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 1x42A1 LYS 47 HD3 0.03 0.03 -0.00 -0.04 1.68 1.69 1x42A1 LYS 47 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1x42A1 LYS 47 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 1x42A1 LEU 48 H -0.06 0.68 -0.10 -0.55 8.37 8.34 1x42A1 LEU 48 HA -0.10 0.00 0.52 -0.75 4.35 4.02 1x42A1 LEU 48 HB2 -0.12 0.10 0.17 -0.04 1.64 1.74 1x42A1 LEU 48 HB3 -0.12 -0.06 0.06 -0.04 1.64 1.49 1x42A1 LEU 48 HG -0.01 0.09 0.10 -0.04 1.64 1.78 1x42A1 LEU 48 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1x42A1 LEU 48 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.79 1x42A1 THR 49 H -0.34 0.78 -0.01 -0.55 8.28 8.15 1x42A1 THR 49 HA -0.57 0.02 0.54 -0.75 4.39 3.63 1x42A1 THR 49 HB -0.89 -0.12 0.03 -0.04 4.32 3.30 1x42A1 THR 49 HG23 -0.87 0.03 0.07 -0.04 1.22 0.41 1x42A1 ARG 50 H -0.19 0.79 -0.02 -0.55 8.46 8.49 1x42A1 ARG 50 HA 0.01 -0.05 0.42 -0.75 4.34 3.96 1x42A1 ARG 50 HB2 -0.03 0.26 0.18 -0.04 1.90 2.26 1x42A1 ARG 50 HB3 -0.00 -0.01 -0.04 -0.04 1.80 1.71 1x42A1 ARG 50 HG2 0.06 -0.04 -0.01 -0.04 1.67 1.64 1x42A1 ARG 50 HG3 0.10 -0.07 0.05 -0.04 1.67 1.71 1x42A1 ARG 50 HD2 0.09 -0.01 0.03 -0.04 3.22 3.29 1x42A1 ARG 50 HD3 0.05 0.03 -0.13 -0.04 3.22 3.13 1x42A1 GLU 51 H -0.10 0.60 -0.11 -0.55 8.60 8.44 1x42A1 GLU 51 HA -0.03 -0.01 0.46 -0.75 4.29 3.96 1x42A1 GLU 51 HB2 -0.05 0.05 0.15 -0.04 2.09 2.20 1x42A1 GLU 51 HB3 -0.08 0.10 0.15 -0.04 1.99 2.12 1x42A1 GLU 51 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.24 1x42A1 GLU 51 HG3 -0.05 -0.01 -0.14 -0.04 2.34 2.11 1x42A1 ALA 52 H -0.19 0.57 -0.14 -0.55 8.40 8.08 1x42A1 ALA 52 HA -0.03 0.02 0.46 -0.75 4.34 4.04 1x42A1 ALA 52 HB3 -0.17 0.01 0.13 -0.04 1.41 1.34 1x42A1 PHE 53 H -0.32 0.70 -0.02 -0.55 8.34 8.15 1x42A1 PHE 53 HA -0.06 -0.03 0.35 -0.75 4.62 4.12 1x42A1 PHE 53 HB2 -0.03 0.14 0.12 -0.04 3.15 3.33 1x42A1 PHE 53 HB3 -0.09 -0.10 0.00 -0.04 3.06 2.83 1x42A1 PHE 53 HD2 -0.08 -0.02 -0.02 -0.04 7.28 7.11 1x42A1 PHE 53 HE2 -0.01 -0.05 -0.03 -0.04 7.38 7.25 1x42A1 PHE 53 HZ 0.06 -0.03 -0.02 -0.04 7.32 7.28 1x42A1 SER 54 H 0.07 0.47 -0.39 -0.55 8.46 8.06 1x42A1 SER 54 HA 0.06 -0.07 0.41 -0.75 4.49 4.14 1x42A1 SER 54 HB2 0.03 0.12 0.18 -0.04 3.95 4.24 1x42A1 SER 54 HB3 -0.00 0.23 0.16 -0.04 3.93 4.28 1x42A1 ASN 55 H -0.01 0.45 -0.15 -0.55 8.53 8.26 1x42A1 ASN 55 HA -0.08 0.00 0.43 -0.75 4.76 4.36 1x42A1 ASN 55 HB2 -0.29 0.14 0.12 -0.04 2.88 2.81 1x42A1 ASN 55 HB3 -0.30 -0.07 0.05 -0.04 2.79 2.43 1x42A1 ASN 55 HD21 -0.08 -0.06 -0.02 -0.04 7.03 6.83 1x42A1 ASN 55 HD22 -0.13 -0.03 0.03 -0.04 7.74 7.57 1x42A1 TYR 56 H 0.12 0.30 -0.36 -0.55 8.29 7.80 1x42A1 TYR 56 HA 0.08 0.15 0.68 -0.75 4.56 4.71 1x42A1 TYR 56 HB2 -0.22 0.02 0.09 -0.04 3.06 2.91 1x42A1 TYR 56 HB3 0.02 -0.08 0.08 -0.04 2.98 2.96 1x42A1 TYR 56 HD2 0.07 0.15 -0.06 -0.04 7.15 7.27 1x42A1 TYR 56 HE2 -0.00 -0.02 -0.06 -0.04 6.85 6.72 1x42A1 ALA 57 H 0.07 0.37 -0.25 -0.55 8.40 8.04 1x42A1 ALA 57 HA 0.12 -0.01 0.45 -0.75 4.34 4.14 1x42A1 ALA 57 HB3 0.07 -0.02 0.14 -0.04 1.41 1.57 1x42A1 GLY 58 H 0.25 0.37 -0.14 -0.55 8.43 8.37 1x42A1 GLY 58 HA2 0.28 -0.13 0.25 -0.51 4.01 3.90 1x42A1 GLY 58 HA3 0.19 0.03 0.34 -0.51 4.01 4.06 1x42A1 LYS 59 H 0.34 0.52 -0.43 -0.55 8.42 8.29 1x42A1 LYS 59 HA 0.31 0.16 0.87 -0.75 4.32 4.91 1x42A1 LYS 59 HB2 0.34 0.05 0.08 -0.04 1.87 2.30 1x42A1 LYS 59 HB3 0.20 -0.03 0.15 -0.04 1.79 2.08 1x42A1 LYS 59 HG2 0.15 -0.07 -0.13 -0.04 1.46 1.37 1x42A1 LYS 59 HG3 0.15 0.24 -0.25 -0.04 1.46 1.55 1x42A1 LYS 59 HD2 -0.01 -0.00 0.06 -0.04 1.69 1.70 1x42A1 LYS 59 HD3 0.05 -0.11 0.02 -0.04 1.68 1.60 1x42A1 LYS 59 HE2 0.03 -0.12 0.01 -0.04 2.99 2.86 1x42A1 LYS 59 HE3 0.01 0.17 0.06 -0.04 2.99 3.19 1x42A1 PRO 60 HA -0.74 0.19 0.67 -0.51 4.44 4.06 1x42A1 PRO 60 HB2 -0.08 -0.01 0.02 -0.04 2.28 2.18 1x42A1 PRO 60 HB3 -0.32 0.05 0.16 -0.04 2.02 1.87 1x42A1 PRO 60 HG2 0.02 -0.00 0.11 -0.04 2.03 2.11 1x42A1 PRO 60 HG3 0.01 0.04 0.13 -0.04 2.03 2.17 1x42A1 PRO 60 HD2 0.12 0.08 0.21 -0.04 3.68 4.05 1x42A1 PRO 60 HD3 0.23 0.13 0.22 -0.04 3.65 4.19 1x42A1 TYR 61 H -0.44 0.52 0.01 -0.55 8.29 7.83 1x42A1 TYR 61 HA -1.16 0.01 0.31 -0.75 4.56 2.97 1x42A1 TYR 61 HB2 -0.63 -0.01 -0.30 -0.04 3.06 2.08 1x42A1 TYR 61 HB3 -0.43 0.07 -0.02 -0.04 2.98 2.57 1x42A1 TYR 61 HD2 -0.53 0.04 -0.25 -0.04 7.15 6.37 1x42A1 TYR 61 HE2 -0.08 -0.04 -0.14 -0.04 6.85 6.56 1x42A1 ARG 62 H -0.78 0.25 0.11 -0.55 8.46 7.48 1x42A1 ARG 62 HA -0.44 0.17 0.63 -0.75 4.34 3.95 1x42A1 ARG 62 HB2 -0.21 0.13 -0.10 -0.04 1.90 1.68 1x42A1 ARG 62 HB3 -0.45 -0.03 -0.01 -0.04 1.80 1.26 1x42A1 ARG 62 HG2 -0.33 0.01 -0.25 -0.04 1.67 1.06 1x42A1 ARG 62 HG3 -0.23 0.00 0.02 -0.04 1.67 1.43 1x42A1 ARG 62 HD2 -0.07 0.05 -0.06 -0.04 3.22 3.10 1x42A1 ARG 62 HD3 -0.53 -0.01 -0.10 -0.04 3.22 2.54 1x42A1 PRO 63 HA -0.33 -0.05 0.41 -0.51 4.44 3.96 1x42A1 PRO 63 HB2 -0.21 -0.07 0.13 -0.04 2.28 2.09 1x42A1 PRO 63 HB3 -0.10 -0.02 0.13 -0.04 2.02 1.98 1x42A1 PRO 63 HG2 -0.09 0.11 0.08 -0.04 2.03 2.09 1x42A1 PRO 63 HG3 0.00 0.05 0.06 -0.04 2.03 2.11 1x42A1 PRO 63 HD2 -0.24 0.13 0.16 -0.04 3.68 3.69 1x42A1 PRO 63 HD3 -0.30 0.25 0.14 -0.04 3.65 3.69 1x42A1 ILE 64 H -0.01 0.09 0.19 -0.55 8.25 7.97 1x42A1 ILE 64 HA -0.04 0.19 0.49 -0.75 4.18 4.07 1x42A1 ILE 64 HB 0.08 -0.12 0.11 -0.04 1.89 1.92 1x42A1 ILE 64 HG12 -0.10 0.11 0.01 -0.04 1.49 1.47 1x42A1 ILE 64 HG13 0.20 0.04 0.02 -0.04 1.21 1.43 1x42A1 ILE 64 HG23 0.12 0.03 -0.06 -0.04 0.93 0.98 1x42A1 ILE 64 HD13 0.12 -0.06 -0.18 -0.04 0.88 0.72 1x42A1 ARG 65 H -0.24 0.01 -0.13 -0.55 8.46 7.55 1x42A1 ARG 65 HA -2.10 0.11 0.35 -0.75 4.34 1.95 1x42A1 ARG 65 HB2 -1.05 0.00 0.09 -0.04 1.90 0.91 1x42A1 ARG 65 HB3 -0.53 -0.06 0.06 -0.04 1.80 1.23 1x42A1 ARG 65 HG2 -0.81 0.06 -0.37 -0.04 1.67 0.51 1x42A1 ARG 65 HG3 -2.56 0.01 0.00 -0.04 1.67 -0.92 1x42A1 ARG 65 HD2 -0.46 -0.02 -0.01 -0.04 3.22 2.69 1x42A1 ARG 65 HD3 -0.32 0.02 -0.05 -0.04 3.22 2.83 1x42A1 ASP 66 H -0.33 0.08 -0.41 -0.55 8.40 7.19 1x42A1 ASP 66 HA -0.24 0.06 0.35 -0.75 4.63 4.04 1x42A1 ASP 66 HB2 -0.22 0.19 0.06 -0.04 2.71 2.70 1x42A1 ASP 66 HB3 -0.16 0.04 -0.03 -0.04 2.70 2.52 1x42A1 ILE 67 H -0.19 0.32 -0.18 -0.55 8.25 7.65 1x42A1 ILE 67 HA -0.10 0.09 0.47 -0.75 4.18 3.87 1x42A1 ILE 67 HB 0.02 0.01 0.12 -0.04 1.89 2.00 1x42A1 ILE 67 HG12 -0.28 0.03 -0.05 -0.04 1.49 1.14 1x42A1 ILE 67 HG13 -0.26 0.02 -0.05 -0.04 1.21 0.88 1x42A1 ILE 67 HG23 -0.06 -0.00 -0.13 -0.04 0.93 0.70 1x42A1 ILE 67 HD13 -0.40 -0.02 -0.10 -0.04 0.88 0.31 1x42A1 GLU 68 H -0.08 0.51 -0.10 -0.55 8.60 8.38 1x42A1 GLU 68 HA -0.01 0.06 0.55 -0.75 4.29 4.14 1x42A1 GLU 68 HB2 0.17 0.02 0.10 -0.04 2.09 2.34 1x42A1 GLU 68 HB3 0.64 0.01 0.02 -0.04 1.99 2.61 1x42A1 GLU 68 HG2 0.15 -0.00 0.01 -0.04 2.34 2.45 1x42A1 GLU 68 HG3 0.30 0.06 0.04 -0.04 2.34 2.70 1x42A1 GLU 69 H -0.11 0.53 -0.10 -0.55 8.60 8.37 1x42A1 GLU 69 HA 0.18 0.01 0.37 -0.75 4.29 4.09 1x42A1 GLU 69 HB2 -0.13 0.04 0.14 -0.04 2.09 2.11 1x42A1 GLU 69 HB3 -0.08 0.01 -0.03 -0.04 1.99 1.85 1x42A1 GLU 69 HG2 0.47 -0.03 0.03 -0.04 2.34 2.77 1x42A1 GLU 69 HG3 -0.03 0.02 0.05 -0.04 2.34 2.34 1x42A1 GLU 70 H -0.10 0.39 -0.27 -0.55 8.60 8.07 1x42A1 GLU 70 HA -0.15 -0.02 0.39 -0.75 4.29 3.76 1x42A1 GLU 70 HB2 -0.10 0.09 0.16 -0.04 2.09 2.20 1x42A1 GLU 70 HB3 -0.09 0.17 0.16 -0.04 1.99 2.19 1x42A1 GLU 70 HG2 -0.07 -0.01 -0.13 -0.04 2.34 2.09 1x42A1 GLU 70 HG3 -0.08 -0.04 0.01 -0.04 2.34 2.18 1x42A1 VAL 71 H -0.08 0.35 -0.26 -0.55 8.24 7.70 1x42A1 VAL 71 HA -0.08 -0.01 0.22 -0.75 4.13 3.51 1x42A1 VAL 71 HB -0.11 0.20 0.18 -0.04 2.12 2.34 1x42A1 VAL 71 HG13 -0.14 -0.02 0.08 -0.04 0.97 0.85 1x42A1 VAL 71 HG23 -0.20 0.03 -0.04 -0.04 0.95 0.69 1x42A1 ARG 73 HA -0.35 -0.13 0.34 -0.75 4.34 3.45 1x42A1 ARG 73 HB2 -0.30 0.14 0.11 -0.04 1.90 1.81 1x42A1 ARG 73 HB3 -0.28 -0.08 -0.02 -0.04 1.80 1.37 1x42A1 ARG 73 HG2 -1.08 -0.09 0.06 -0.04 1.67 0.51 1x42A1 ARG 73 HG3 -1.15 0.13 0.09 -0.04 1.67 0.71 1x42A1 ARG 73 HD2 -0.29 0.01 -0.06 -0.04 3.22 2.84 1x42A1 ARG 73 HD3 -0.28 -0.03 -0.01 -0.04 3.22 2.85 1x42A1 LYS 74 H -0.13 0.67 -1.04 -0.55 8.42 7.36 1x42A1 LYS 74 HA -0.12 -0.02 0.52 -0.75 4.32 3.95 1x42A1 LYS 74 HB2 -0.09 0.04 0.09 -0.04 1.87 1.86 1x42A1 LYS 74 HB3 -0.07 0.18 0.19 -0.04 1.79 2.05 1x42A1 LYS 74 HG2 -0.08 -0.05 -0.12 -0.04 1.46 1.17 1x42A1 LYS 74 HG3 -0.08 -0.05 0.05 -0.04 1.46 1.34 1x42A1 LYS 74 HD2 -0.07 0.00 -0.02 -0.04 1.69 1.56 1x42A1 LYS 74 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.57 1x42A1 LYS 74 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.85 1x42A1 LYS 74 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.86 1x42A1 LEU 75 H -0.03 0.58 0.29 -0.55 8.37 8.67 1x42A1 LEU 75 HA 0.00 0.05 0.52 -0.75 4.35 4.16 1x42A1 LEU 75 HB2 0.18 0.05 -0.04 -0.04 1.64 1.79 1x42A1 LEU 75 HB3 0.37 -0.05 -0.06 -0.04 1.64 1.87 1x42A1 LEU 75 HG 0.09 0.21 0.05 -0.04 1.64 1.95 1x42A1 LEU 75 HD13 0.27 -0.01 -0.10 -0.04 0.93 1.05 1x42A1 LEU 75 HD23 0.20 -0.01 -0.06 -0.04 0.89 0.98 1x42A1 ALA 76 H -0.21 0.20 -0.26 -0.55 8.40 7.58 1x42A1 ALA 76 HA -2.15 -0.02 0.31 -0.75 4.34 1.73 1x42A1 ALA 76 HB3 -0.37 0.10 -0.07 -0.04 1.41 1.03 1x42A1 GLU 77 H -0.23 0.43 -0.25 -0.55 8.60 8.00 1x42A1 GLU 77 HA -0.16 0.03 0.40 -0.75 4.29 3.81 1x42A1 GLU 77 HB2 -0.14 0.14 0.16 -0.04 2.09 2.21 1x42A1 GLU 77 HB3 -0.14 0.09 0.13 -0.04 1.99 2.04 1x42A1 GLU 77 HG2 -0.09 -0.01 -0.05 -0.04 2.34 2.14 1x42A1 GLU 77 HG3 -0.09 -0.04 0.05 -0.04 2.34 2.22 1x42A1 LYS 78 H -0.20 0.49 -0.12 -0.55 8.42 8.04 1x42A1 LYS 78 HA -0.21 -0.00 0.40 -0.75 4.32 3.75 1x42A1 LYS 78 HB2 -0.24 0.01 0.14 -0.04 1.87 1.74 1x42A1 LYS 78 HB3 -0.37 0.04 0.19 -0.04 1.79 1.61 1x42A1 LYS 78 HG2 -1.37 0.00 -0.27 -0.04 1.46 -0.21 1x42A1 LYS 78 HG3 -0.40 -0.04 0.03 -0.04 1.46 1.01 1x42A1 LYS 78 HD2 -0.20 -0.00 -0.01 -0.04 1.69 1.44 1x42A1 LYS 78 HD3 -0.31 -0.02 -0.03 -0.04 1.68 1.28 1x42A1 LYS 78 HE2 -0.26 -0.01 -0.04 -0.04 2.99 2.63 1x42A1 LYS 78 HE3 -0.18 -0.01 -0.01 -0.04 2.99 2.75 1x42A1 TYR 79 H -0.15 0.54 -0.20 -0.55 8.29 7.93 1x42A1 TYR 79 HA 0.09 0.18 0.85 -0.75 4.56 4.93 1x42A1 TYR 79 HB2 0.29 0.04 0.03 -0.04 3.06 3.39 1x42A1 TYR 79 HB3 0.37 -0.06 0.06 -0.04 2.98 3.30 1x42A1 TYR 79 HD2 0.18 0.08 -0.01 -0.04 7.15 7.36 1x42A1 TYR 79 HE2 0.09 -0.03 -0.04 -0.04 6.85 6.82 1x42A1 GLY 80 H -0.13 0.44 -0.22 -0.55 8.43 7.98 1x42A1 GLY 80 HA2 -0.02 0.01 0.32 -0.51 4.01 3.81 1x42A1 GLY 80 HA3 0.17 0.05 0.55 -0.51 4.01 4.27 1x42A1 PHE 81 H -0.35 0.03 -0.22 -0.55 8.34 7.24 1x42A1 PHE 81 HA -0.50 0.11 0.73 -0.75 4.62 4.20 1x42A1 PHE 81 HB2 -0.48 0.05 0.07 -0.04 3.15 2.75 1x42A1 PHE 81 HB3 -1.76 -0.01 0.00 -0.04 3.06 1.25 1x42A1 PHE 81 HD2 -0.18 0.15 -0.25 -0.04 7.28 6.95 1x42A1 PHE 81 HE2 0.04 -0.01 -0.18 -0.04 7.38 7.19 1x42A1 PHE 81 HZ 0.03 -0.05 -0.29 -0.04 7.32 6.96 1x42A1 LYS 82 H 0.05 0.11 0.10 -0.55 8.42 8.13 1x42A1 LYS 82 HA -0.01 0.09 0.54 -0.75 4.32 4.18 1x42A1 LYS 82 HB2 0.05 -0.02 0.13 -0.04 1.87 1.99 1x42A1 LYS 82 HB3 0.04 0.01 -0.14 -0.04 1.79 1.66 1x42A1 LYS 82 HG2 0.02 0.03 -0.01 -0.04 1.46 1.46 1x42A1 LYS 82 HG3 0.03 -0.03 0.00 -0.04 1.46 1.42 1x42A1 LYS 82 HD2 0.04 -0.03 0.06 -0.04 1.69 1.72 1x42A1 LYS 82 HD3 0.03 -0.02 0.01 -0.04 1.68 1.65 1x42A1 LYS 82 HE2 0.04 -0.04 0.01 -0.04 2.99 2.96 1x42A1 LYS 82 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 1x42A1 TYR 83 H 0.09 0.11 0.11 -0.55 8.29 8.05 1x42A1 TYR 83 HA 0.03 0.13 0.47 -0.75 4.56 4.43 1x42A1 TYR 83 HB2 -0.11 0.01 0.12 -0.04 3.06 3.05 1x42A1 TYR 83 HB3 -0.04 -0.06 0.15 -0.04 2.98 2.98 1x42A1 TYR 83 HD2 -0.06 -0.06 -0.06 -0.04 7.15 6.94 1x42A1 TYR 83 HE2 -0.12 -0.07 -0.01 -0.04 6.85 6.61 1x42A1 PRO 84 HA -0.13 0.03 0.50 -0.51 4.44 4.32 1x42A1 PRO 84 HB2 -0.04 -0.12 -0.05 -0.04 2.28 2.04 1x42A1 PRO 84 HB3 -0.03 0.18 0.11 -0.04 2.02 2.23 1x42A1 PRO 84 HG2 -0.13 -0.13 0.15 -0.04 2.03 1.89 1x42A1 PRO 84 HG3 0.06 0.10 0.10 -0.04 2.03 2.25 1x42A1 PRO 84 HD2 -0.23 0.05 0.21 -0.04 3.68 3.66 1x42A1 PRO 84 HD3 0.04 0.33 0.25 -0.04 3.65 4.23 1x42A1 GLU 85 H -0.09 0.19 0.19 -0.55 8.60 8.35 1x42A1 GLU 85 HA -0.01 0.15 0.42 -0.75 4.29 4.09 1x42A1 GLU 85 HB2 0.02 -0.01 0.15 -0.04 2.09 2.20 1x42A1 GLU 85 HB3 0.06 -0.01 0.06 -0.04 1.99 2.06 1x42A1 GLU 85 HG2 0.05 0.11 0.08 -0.04 2.34 2.54 1x42A1 GLU 85 HG3 0.06 -0.00 0.05 -0.04 2.34 2.41 1x42A1 ASN 86 H -0.00 0.13 -0.28 -0.55 8.53 7.83 1x42A1 ASN 86 HA 0.11 0.14 0.64 -0.75 4.76 4.90 1x42A1 ASN 86 HB2 0.05 -0.03 0.15 -0.04 2.88 3.01 1x42A1 ASN 86 HB3 0.05 0.05 0.03 -0.04 2.79 2.88 1x42A1 ASN 86 HD21 0.02 0.09 -0.06 -0.04 7.03 7.05 1x42A1 ASN 86 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.70 1x42A1 PHE 87 H 0.12 0.48 -0.56 -0.55 8.34 7.82 1x42A1 PHE 87 HA 0.04 0.08 0.36 -0.75 4.62 4.35 1x42A1 PHE 87 HB2 -0.17 0.22 0.14 -0.04 3.15 3.30 1x42A1 PHE 87 HB3 0.26 -0.03 0.09 -0.04 3.06 3.33 1x42A1 PHE 87 HD2 0.28 -0.01 -0.03 -0.04 7.28 7.47 1x42A1 PHE 87 HE2 0.28 0.00 -0.12 -0.04 7.38 7.51 1x42A1 PHE 87 HZ 0.14 0.00 -0.07 -0.04 7.32 7.35 1x42A1 TRP 88 H 0.43 0.18 -0.19 -0.55 7.97 7.85 1x42A1 TRP 88 HA -0.25 0.08 0.30 -0.75 4.62 4.00 1x42A1 TRP 88 HB2 0.09 0.05 0.07 -0.04 3.23 3.40 1x42A1 TRP 88 HB3 0.05 0.03 -0.02 -0.04 3.23 3.25 1x42A1 TRP 88 HD1 0.08 0.04 -0.05 -0.04 7.22 7.24 1x42A1 TRP 88 HE1 0.06 -0.08 0.00 -0.04 10.20 10.15 1x42A1 TRP 88 HE3 -0.28 0.03 -0.08 -0.04 7.59 7.23 1x42A1 TRP 88 HZ2 -0.53 -0.12 -0.04 -0.04 7.44 6.71 1x42A1 TRP 88 HZ3 -0.34 0.07 -0.05 -0.04 7.13 6.76 1x42A1 TRP 88 HH2 -0.44 0.01 -0.12 -0.04 7.19 6.61 1x42A1 GLU 89 H 0.14 0.16 -0.39 -0.55 8.60 7.97 1x42A1 GLU 89 HA -0.02 0.04 0.45 -0.75 4.29 4.01 1x42A1 GLU 89 HB2 0.06 0.07 0.13 -0.04 2.09 2.31 1x42A1 GLU 89 HB3 0.01 0.04 -0.09 -0.04 1.99 1.92 1x42A1 GLU 89 HG2 0.02 0.01 0.03 -0.04 2.34 2.37 1x42A1 GLU 89 HG3 0.08 -0.06 0.00 -0.04 2.34 2.33 1x42A1 ILE 90 H -0.01 0.45 -0.13 -0.55 8.25 8.02 1x42A1 ILE 90 HA -0.03 0.01 0.42 -0.75 4.18 3.83 1x42A1 ILE 90 HB -0.03 0.17 0.19 -0.04 1.89 2.18 1x42A1 ILE 90 HG12 0.02 -0.02 -0.00 -0.04 1.49 1.44 1x42A1 ILE 90 HG13 0.03 0.06 0.02 -0.04 1.21 1.28 1x42A1 ILE 90 HG23 -0.00 0.00 -0.14 -0.04 0.93 0.75 1x42A1 ILE 90 HD13 0.08 -0.02 -0.10 -0.04 0.88 0.81 1x42A1 HIS 91 H -0.22 0.48 -0.14 -0.55 8.41 8.00 1x42A1 HIS 91 HA -0.17 0.04 0.32 -0.75 4.63 4.07 1x42A1 HIS 91 HB2 -0.83 0.04 0.04 -0.04 3.26 2.47 1x42A1 HIS 91 HB3 -0.83 0.06 0.11 -0.04 3.20 2.49 1x42A1 HIS 91 HD2 0.03 0.02 -0.05 -0.04 6.97 6.93 1x42A1 HIS 91 HE1 -0.49 -0.06 -0.07 -0.04 7.75 7.08 1x42A1 LEU 92 H -0.20 0.34 -0.27 -0.55 8.37 7.70 1x42A1 LEU 92 HA -0.26 0.00 0.43 -0.75 4.35 3.77 1x42A1 LEU 92 HB2 -0.45 -0.07 0.09 -0.04 1.64 1.16 1x42A1 LEU 92 HB3 -0.23 0.06 0.13 -0.04 1.64 1.56 1x42A1 LEU 92 HG -0.30 0.03 -0.26 -0.04 1.64 1.08 1x42A1 LEU 92 HD13 -1.14 -0.02 -0.04 -0.04 0.93 -0.31 1x42A1 LEU 92 HD23 -0.27 -0.02 -0.03 -0.04 0.89 0.52 1x42A1 ARG 93 H -0.10 0.48 -0.11 -0.55 8.46 8.17 1x42A1 ARG 93 HA -0.08 -0.04 0.21 -0.75 4.34 3.67 1x42A1 ARG 93 HB2 -0.05 0.03 0.14 -0.04 1.90 1.97 1x42A1 ARG 93 HB3 -0.04 0.16 0.17 -0.04 1.80 2.05 1x42A1 ARG 93 HG2 -0.02 -0.00 0.08 -0.04 1.67 1.68 1x42A1 ARG 93 HG3 -0.04 -0.05 0.08 -0.04 1.67 1.61 1x42A1 ARG 93 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 1x42A1 ARG 93 HD3 -0.02 0.01 0.00 -0.04 3.22 3.17 1x42A1 HIS 95 HA -0.07 -0.17 0.30 -0.75 4.63 3.94 1x42A1 HIS 95 HB2 -0.29 0.17 0.15 -0.04 3.26 3.25 1x42A1 HIS 95 HB3 -0.70 -0.10 -0.06 -0.04 3.20 2.30 1x42A1 HIS 95 HD2 0.08 -0.09 -0.01 -0.04 6.97 6.92 1x42A1 HIS 95 HE1 -0.61 -0.04 -0.02 -0.04 7.75 7.04 1x42A1 GLN 96 H -0.07 0.61 -0.66 -0.55 8.47 7.80 1x42A1 GLN 96 HA 0.02 -0.01 0.44 -0.75 4.36 4.06 1x42A1 GLN 96 HB2 -0.08 0.10 0.16 -0.04 2.15 2.29 1x42A1 GLN 96 HB3 -0.05 -0.06 0.07 -0.04 2.02 1.93 1x42A1 GLN 96 HG2 -0.08 -0.05 -0.04 -0.04 2.40 2.19 1x42A1 GLN 96 HG3 -0.16 0.28 -0.04 -0.04 2.39 2.42 1x42A1 GLN 96 HE21 -0.10 -0.07 -0.06 -0.04 6.97 6.70 1x42A1 GLN 96 HE22 -0.10 0.15 -0.09 -0.04 7.69 7.61 1x42A1 ARG 97 H -0.09 0.46 0.24 -0.55 8.46 8.51 1x42A1 ARG 97 HA -0.20 0.13 0.58 -0.75 4.34 4.10 1x42A1 ARG 97 HB2 -0.21 -0.03 0.10 -0.04 1.90 1.71 1x42A1 ARG 97 HB3 -0.22 0.07 0.09 -0.04 1.80 1.70 1x42A1 ARG 97 HG2 -0.53 -0.04 -0.05 -0.04 1.67 1.00 1x42A1 ARG 97 HG3 -1.88 0.01 -0.37 -0.04 1.67 -0.61 1x42A1 ARG 97 HD2 -0.56 -0.02 -0.00 -0.04 3.22 2.59 1x42A1 ARG 97 HD3 -0.31 0.04 0.11 -0.04 3.22 3.02 1x42A1 TYR 98 H -0.02 0.12 -0.18 -0.55 8.29 7.66 1x42A1 TYR 98 HA -0.05 0.26 0.94 -0.75 4.56 4.96 1x42A1 TYR 98 HB2 -0.12 0.01 -0.04 -0.04 3.06 2.88 1x42A1 TYR 98 HB3 -0.08 -0.07 0.05 -0.04 2.98 2.84 1x42A1 TYR 98 HD2 -0.07 0.02 -0.08 -0.04 7.15 6.98 1x42A1 TYR 98 HE2 -0.04 -0.01 -0.07 -0.04 6.85 6.68 1x42A1 GLY 99 H 0.02 0.36 -0.22 -0.55 8.43 8.05 1x42A1 GLY 99 HA2 0.02 -0.11 0.36 -0.51 4.01 3.77 1x42A1 GLY 99 HA3 0.12 0.10 0.30 -0.51 4.01 4.02 1x42A1 GLU 100 H -0.04 0.07 0.21 -0.55 8.60 8.29 1x42A1 GLU 100 HA -0.02 0.24 0.80 -0.75 4.29 4.56 1x42A1 GLU 100 HB2 -0.04 0.06 0.07 -0.04 2.09 2.13 1x42A1 GLU 100 HB3 -0.02 0.17 -0.02 -0.04 1.99 2.08 1x42A1 GLU 100 HG2 -0.06 0.01 0.12 -0.04 2.34 2.37 1x42A1 GLU 100 HG3 -0.12 -0.19 0.04 -0.04 2.34 2.03 1x42A1 LEU 101 H -0.03 0.23 0.13 -0.55 8.37 8.16 1x42A1 LEU 101 HA -0.11 0.09 0.79 -0.75 4.35 4.37 1x42A1 LEU 101 HB2 0.00 0.02 0.08 -0.04 1.64 1.70 1x42A1 LEU 101 HB3 0.02 0.01 0.12 -0.04 1.64 1.75 1x42A1 LEU 101 HG 0.03 0.03 -0.04 -0.04 1.64 1.61 1x42A1 LEU 101 HD13 0.03 0.01 -0.04 -0.04 0.93 0.88 1x42A1 LEU 101 HD23 0.10 -0.03 -0.16 -0.04 0.89 0.76 1x42A1 TYR 102 H -0.03 0.52 0.26 -0.55 8.29 8.49 1x42A1 TYR 102 HA 0.01 0.08 0.53 -0.75 4.56 4.42 1x42A1 TYR 102 HB2 0.01 0.04 0.15 -0.04 3.06 3.21 1x42A1 TYR 102 HB3 0.01 -0.08 0.09 -0.04 2.98 2.96 1x42A1 TYR 102 HD2 0.01 0.13 -0.13 -0.04 7.15 7.12 1x42A1 TYR 102 HE2 0.01 0.02 -0.27 -0.04 6.85 6.57 1x42A1 PRO 103 HA 0.04 0.15 0.41 -0.51 4.44 4.52 1x42A1 PRO 103 HB2 0.04 0.04 0.03 -0.04 2.28 2.35 1x42A1 PRO 103 HB3 0.04 0.08 0.16 -0.04 2.02 2.26 1x42A1 PRO 103 HG2 0.07 -0.06 0.11 -0.04 2.03 2.12 1x42A1 PRO 103 HG3 0.07 0.08 0.11 -0.04 2.03 2.26 1x42A1 PRO 103 HD2 0.28 0.02 0.27 -0.04 3.68 4.21 1x42A1 PRO 103 HD3 0.13 0.20 0.25 -0.04 3.65 4.18 1x42A1 GLU 104 H 0.07 0.05 -0.27 -0.55 8.60 7.90 1x42A1 GLU 104 HA 0.01 0.25 0.73 -0.75 4.29 4.52 1x42A1 GLU 104 HB2 0.00 0.04 0.10 -0.04 2.09 2.20 1x42A1 GLU 104 HB3 0.02 0.03 0.03 -0.04 1.99 2.02 1x42A1 GLU 104 HG2 0.01 0.10 -0.22 -0.04 2.34 2.18 1x42A1 GLU 104 HG3 0.00 -0.19 0.01 -0.04 2.34 2.12 1x42A1 VAL 105 H 0.05 0.49 -0.23 -0.55 8.24 7.99 1x42A1 VAL 105 HA -0.05 0.02 0.33 -0.75 4.13 3.68 1x42A1 VAL 105 HB 0.02 0.11 0.13 -0.04 2.12 2.34 1x42A1 VAL 105 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.75 1x42A1 VAL 105 HG23 0.09 -0.00 0.15 -0.04 0.95 1.15 1x42A1 VAL 106 H -0.03 0.20 -0.06 -0.55 8.24 7.80 1x42A1 VAL 106 HA -0.09 0.08 0.37 -0.75 4.13 3.74 1x42A1 VAL 106 HB -0.03 -0.01 0.08 -0.04 2.12 2.12 1x42A1 VAL 106 HG13 -0.05 0.02 -0.09 -0.04 0.97 0.81 1x42A1 VAL 106 HG23 -0.03 0.02 0.03 -0.04 0.95 0.93 1x42A1 GLU 107 H -0.03 0.09 -0.27 -0.55 8.60 7.85 1x42A1 GLU 107 HA -0.03 0.06 0.33 -0.75 4.29 3.90 1x42A1 GLU 107 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.12 1x42A1 GLU 107 HB3 -0.02 0.07 0.11 -0.04 1.99 2.11 1x42A1 GLU 107 HG2 -0.01 0.02 -0.25 -0.04 2.34 2.06 1x42A1 GLU 107 HG3 -0.01 0.02 0.02 -0.04 2.34 2.32 1x42A1 VAL 108 H -0.05 0.48 -0.15 -0.55 8.24 7.97 1x42A1 VAL 108 HA -0.02 0.01 0.40 -0.75 4.13 3.77 1x42A1 VAL 108 HB -0.09 0.09 0.09 -0.04 2.12 2.17 1x42A1 VAL 108 HG13 0.04 -0.00 -0.17 -0.04 0.97 0.80 1x42A1 VAL 108 HG23 -0.00 -0.03 -0.20 -0.04 0.95 0.67 1x42A1 LEU 109 H -0.16 0.60 0.02 -0.55 8.37 8.29 1x42A1 LEU 109 HA -0.20 0.03 0.36 -0.75 4.35 3.79 1x42A1 LEU 109 HB2 -0.23 -0.01 0.15 -0.04 1.64 1.51 1x42A1 LEU 109 HB3 -0.38 0.10 0.03 -0.04 1.64 1.35 1x42A1 LEU 109 HG -0.35 0.03 0.00 -0.04 1.64 1.28 1x42A1 LEU 109 HD13 -0.36 -0.02 -0.10 -0.04 0.93 0.40 1x42A1 LEU 109 HD23 -0.66 0.01 -0.06 -0.04 0.89 0.13 1x42A1 LYS 110 H -0.10 0.62 -0.04 -0.55 8.42 8.34 1x42A1 LYS 110 HA -0.08 0.02 0.42 -0.75 4.32 3.92 1x42A1 LYS 110 HB2 -0.06 0.12 0.17 -0.04 1.87 2.07 1x42A1 LYS 110 HB3 -0.04 -0.03 -0.01 -0.04 1.79 1.66 1x42A1 LYS 110 HG2 -0.08 -0.03 0.06 -0.04 1.46 1.37 1x42A1 LYS 110 HG3 -0.05 -0.08 -0.01 -0.04 1.46 1.27 1x42A1 LYS 110 HD2 -0.06 0.05 0.06 -0.04 1.69 1.69 1x42A1 LYS 110 HD3 -0.06 -0.03 0.00 -0.04 1.68 1.55 1x42A1 LYS 110 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 1x42A1 LYS 110 HE3 -0.04 0.04 -0.02 -0.04 2.99 2.93 1x42A1 SER 111 H -0.03 0.53 -0.10 -0.55 8.46 8.31 1x42A1 SER 111 HA -0.01 0.01 0.39 -0.75 4.49 4.12 1x42A1 SER 111 HB2 0.01 -0.08 0.07 -0.04 3.95 3.92 1x42A1 SER 111 HB3 -0.00 -0.00 0.15 -0.04 3.93 4.03 1x42A1 LEU 112 H 0.02 0.44 -0.14 -0.55 8.37 8.14 1x42A1 LEU 112 HA 0.20 0.00 0.49 -0.75 4.35 4.28 1x42A1 LEU 112 HB2 0.07 0.10 0.09 -0.04 1.64 1.86 1x42A1 LEU 112 HB3 0.18 -0.05 -0.04 -0.04 1.64 1.68 1x42A1 LEU 112 HG 0.08 0.02 0.01 -0.04 1.64 1.71 1x42A1 LEU 112 HD13 0.20 -0.04 -0.13 -0.04 0.93 0.93 1x42A1 LEU 112 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.77 1x42A1 LYS 113 H -0.03 0.43 -0.12 -0.55 8.42 8.16 1x42A1 LYS 113 HA -0.04 0.04 0.48 -0.75 4.32 4.04 1x42A1 LYS 113 HB2 -0.07 0.16 0.24 -0.04 1.87 2.16 1x42A1 LYS 113 HB3 -0.06 -0.08 0.00 -0.04 1.79 1.61 1x42A1 LYS 113 HG2 -0.14 0.08 0.09 -0.04 1.46 1.45 1x42A1 LYS 113 HG3 -0.12 -0.08 0.04 -0.04 1.46 1.26 1x42A1 LYS 113 HD2 -0.08 -0.07 0.09 -0.04 1.69 1.60 1x42A1 LYS 113 HD3 -0.11 -0.03 0.13 -0.04 1.68 1.63 1x42A1 LYS 113 HE2 -0.11 -0.11 -0.13 -0.04 2.99 2.59 1x42A1 LYS 113 HE3 -0.16 0.37 -0.25 -0.04 2.99 2.90 1x42A1 GLY 114 H -0.05 0.16 0.14 -0.55 8.43 8.13 1x42A1 GLY 114 HA2 -0.05 -0.07 0.40 -0.51 4.01 3.78 1x42A1 GLY 114 HA3 -0.05 0.15 0.71 -0.51 4.01 4.30 1x42A1 LYS 115 H -0.09 0.45 -0.57 -0.55 8.42 7.65 1x42A1 LYS 115 HA -0.28 0.05 0.70 -0.75 4.32 4.04 1x42A1 LYS 115 HB2 -0.32 0.08 0.10 -0.04 1.87 1.70 1x42A1 LYS 115 HB3 -0.76 -0.05 0.03 -0.04 1.79 0.96 1x42A1 LYS 115 HG2 -0.13 -0.10 0.02 -0.04 1.46 1.21 1x42A1 LYS 115 HG3 -0.13 -0.07 -0.07 -0.04 1.46 1.15 1x42A1 LYS 115 HD2 -0.02 -0.13 0.07 -0.04 1.69 1.57 1x42A1 LYS 115 HD3 -0.01 0.29 0.11 -0.04 1.68 2.02 1x42A1 LYS 115 HE2 0.08 0.06 -0.09 -0.04 2.99 3.01 1x42A1 LYS 115 HE3 0.19 -0.06 -0.01 -0.04 2.99 3.07 1x42A1 TYR 116 H -0.04 0.61 0.14 -0.55 8.29 8.45 1x42A1 TYR 116 HA 0.01 0.27 0.86 -0.75 4.56 4.95 1x42A1 TYR 116 HB2 -0.01 -0.05 -0.15 -0.04 3.06 2.80 1x42A1 TYR 116 HB3 -0.01 -0.02 -0.21 -0.04 2.98 2.71 1x42A1 TYR 116 HD2 -0.00 0.01 -0.14 -0.04 7.15 6.97 1x42A1 TYR 116 HE2 -0.01 0.10 -0.05 -0.04 6.85 6.85 1x42A1 HIS 117 H 0.20 0.74 0.38 -0.55 8.41 9.18 1x42A1 HIS 117 HA -0.00 0.02 0.63 -0.75 4.63 4.53 1x42A1 HIS 117 HB2 0.00 0.09 0.13 -0.04 3.26 3.44 1x42A1 HIS 117 HB3 -0.06 -0.03 0.20 -0.04 3.20 3.27 1x42A1 HIS 117 HD2 -0.53 -0.10 -0.44 -0.04 6.97 5.86 1x42A1 HIS 117 HE1 0.07 0.13 -0.32 -0.04 7.75 7.59 1x42A1 VAL 118 H -0.34 0.13 0.21 -0.55 8.24 7.69 1x42A1 VAL 118 HA -0.01 0.32 1.02 -0.75 4.13 4.71 1x42A1 VAL 118 HB -0.15 -0.03 0.28 -0.04 2.12 2.18 1x42A1 VAL 118 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 1x42A1 VAL 118 HG23 -0.00 0.07 -0.16 -0.04 0.95 0.81 1x42A1 GLY 119 H -0.04 0.70 0.26 -0.55 8.43 8.81 1x42A1 GLY 119 HA2 0.31 0.28 1.02 -0.51 4.01 5.10 1x42A1 GLY 119 HA3 0.25 0.02 0.19 -0.51 4.01 3.96 1x42A1 ILE 121 HA 0.03 0.01 0.34 -0.75 4.18 3.80 1x42A1 ILE 121 HB 0.22 -0.04 -0.06 -0.04 1.89 1.97 1x42A1 ILE 121 HG12 -0.09 -0.03 -0.04 -0.04 1.49 1.29 1x42A1 ILE 121 HG13 0.29 -0.02 -0.27 -0.04 1.21 1.17 1x42A1 ILE 121 HG23 -0.38 -0.02 -0.25 -0.04 0.93 0.24 1x42A1 ILE 121 HD13 -0.54 0.01 -0.15 -0.04 0.88 0.16 1x42A1 THR 122 H 0.01 0.50 0.33 -0.55 8.28 8.56 1x42A1 THR 122 HA 0.14 0.10 0.91 -0.75 4.39 4.79 1x42A1 THR 122 HB 0.15 0.13 -0.18 -0.04 4.32 4.38 1x42A1 THR 122 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 1x42A1 ASP 123 H 0.11 0.19 0.19 -0.55 8.40 8.34 1x42A1 ASP 123 HA 0.19 0.00 0.71 -0.75 4.63 4.78 1x42A1 ASP 123 HB2 0.04 0.01 0.28 -0.04 2.71 2.99 1x42A1 ASP 123 HB3 0.14 0.06 0.12 -0.04 2.70 2.98 1x42A1 SER 124 H 0.13 0.04 0.32 -0.55 8.46 8.40 1x42A1 SER 124 HA 0.14 0.15 0.58 -0.75 4.49 4.60 1x42A1 SER 124 HB2 0.07 -0.02 -0.22 -0.04 3.95 3.74 1x42A1 SER 124 HB3 0.14 0.08 -0.08 -0.04 3.93 4.03 1x42A1 ASP 125 H 0.16 0.23 0.15 -0.55 8.40 8.39 1x42A1 ASP 125 HA 0.18 0.11 0.75 -0.75 4.63 4.92 1x42A1 ASP 125 HB2 0.23 0.06 0.20 -0.04 2.71 3.17 1x42A1 ASP 125 HB3 0.22 0.05 0.10 -0.04 2.70 3.02 1x42A1 THR 126 H 0.01 0.17 0.12 -0.55 8.28 8.03 1x42A1 THR 126 HA 0.02 0.07 0.18 -0.75 4.39 3.92 1x42A1 THR 126 HB -0.01 -0.01 0.10 -0.04 4.32 4.36 1x42A1 THR 126 HG23 -0.02 0.05 -0.12 -0.04 1.22 1.09 1x42A1 GLU 127 H 0.08 0.04 -0.05 -0.55 8.60 8.12 1x42A1 GLU 127 HA 0.04 0.16 0.38 -0.75 4.29 4.11 1x42A1 GLU 127 HB2 0.06 0.01 0.09 -0.04 2.09 2.21 1x42A1 GLU 127 HB3 0.13 -0.12 0.06 -0.04 1.99 2.02 1x42A1 GLU 127 HG2 0.07 0.05 -0.22 -0.04 2.34 2.20 1x42A1 GLU 127 HG3 0.04 0.06 0.02 -0.04 2.34 2.42 1x42A1 TYR 128 H 0.27 -0.07 -0.23 -0.55 8.29 7.71 1x42A1 TYR 128 HA 0.03 0.11 0.40 -0.75 4.56 4.35 1x42A1 TYR 128 HB2 0.21 -0.07 0.07 -0.04 3.06 3.23 1x42A1 TYR 128 HB3 0.15 -0.01 0.08 -0.04 2.98 3.16 1x42A1 TYR 128 HD2 -0.11 -0.01 -0.26 -0.04 7.15 6.72 1x42A1 TYR 128 HE2 -0.67 0.03 -0.09 -0.04 6.85 6.07 1x42A1 LEU 129 H 0.24 0.41 -0.23 -0.55 8.37 8.25 1x42A1 LEU 129 HA 0.25 -0.02 0.21 -0.75 4.35 4.04 1x42A1 LEU 129 HB2 0.12 -0.11 -0.03 -0.04 1.64 1.58 1x42A1 LEU 129 HB3 0.04 0.20 0.07 -0.04 1.64 1.91 1x42A1 LEU 129 HG -0.17 0.03 0.03 -0.04 1.64 1.48 1x42A1 LEU 129 HD13 -0.32 -0.02 -0.03 -0.04 0.93 0.53 1x42A1 LEU 129 HD23 -0.10 -0.01 -0.12 -0.04 0.89 0.62 1x42A1 ALA 131 HA -0.05 -0.08 0.34 -0.75 4.34 3.80 1x42A1 ALA 131 HB3 -0.15 0.01 0.07 -0.04 1.41 1.30 1x42A1 HIS 132 H -0.01 0.68 -0.85 -0.55 8.41 7.69 1x42A1 HIS 132 HA -0.06 0.06 0.46 -0.75 4.63 4.34 1x42A1 HIS 132 HB2 -0.07 0.07 0.01 -0.04 3.26 3.24 1x42A1 HIS 132 HB3 0.08 0.03 0.09 -0.04 3.20 3.35 1x42A1 HIS 132 HD2 0.49 -0.08 -0.08 -0.04 6.97 7.27 1x42A1 HIS 132 HE1 0.22 0.03 -0.07 -0.04 7.75 7.88 1x42A1 LEU 133 H -0.04 0.79 0.29 -0.55 8.37 8.87 1x42A1 LEU 133 HA -0.11 0.04 0.39 -0.75 4.35 3.92 1x42A1 LEU 133 HB2 -0.10 0.06 -0.01 -0.04 1.64 1.55 1x42A1 LEU 133 HB3 -0.09 -0.11 -0.07 -0.04 1.64 1.33 1x42A1 LEU 133 HG -0.41 0.19 0.07 -0.04 1.64 1.45 1x42A1 LEU 133 HD13 -0.33 0.01 -0.07 -0.04 0.93 0.49 1x42A1 LEU 133 HD23 -0.85 -0.02 -0.10 -0.04 0.89 -0.12 1x42A1 ASP 134 H -0.01 0.23 -0.33 -0.55 8.40 7.74 1x42A1 ASP 134 HA -0.00 -0.05 0.47 -0.75 4.63 4.30 1x42A1 ASP 134 HB2 -0.01 0.04 0.09 -0.04 2.71 2.78 1x42A1 ASP 134 HB3 -0.01 0.12 -0.01 -0.04 2.70 2.76 1x42A1 ALA 135 H 0.02 0.50 -0.09 -0.55 8.40 8.29 1x42A1 ALA 135 HA -0.00 0.02 0.41 -0.75 4.34 4.01 1x42A1 ALA 135 HB3 0.02 0.05 0.16 -0.04 1.41 1.59 1x42A1 LEU 136 H 0.07 0.23 -0.43 -0.55 8.37 7.70 1x42A1 LEU 136 HA 0.05 0.17 0.53 -0.75 4.35 4.35 1x42A1 LEU 136 HB2 0.07 0.02 0.09 -0.04 1.64 1.78 1x42A1 LEU 136 HB3 0.06 -0.10 -0.06 -0.04 1.64 1.50 1x42A1 LEU 136 HG 0.09 -0.14 -0.11 -0.04 1.64 1.44 1x42A1 LEU 136 HD13 0.13 0.01 -0.13 -0.04 0.93 0.90 1x42A1 LEU 136 HD23 0.12 0.03 -0.13 -0.04 0.89 0.86 1x42A1 GLY 137 H 0.02 0.33 -0.45 -0.55 8.43 7.77 1x42A1 GLY 137 HA2 0.00 0.05 0.31 -0.51 4.01 3.86 1x42A1 GLY 137 HA3 -0.00 0.08 0.44 -0.51 4.01 4.02 1x42A1 ILE 138 H 0.03 0.40 -0.00 -0.55 8.25 8.12 1x42A1 ILE 138 HA -0.01 0.29 1.03 -0.75 4.18 4.73 1x42A1 ILE 138 HB 0.06 -0.02 0.02 -0.04 1.89 1.91 1x42A1 ILE 138 HG12 0.06 0.05 -0.10 -0.04 1.49 1.45 1x42A1 ILE 138 HG13 0.11 -0.01 -0.22 -0.04 1.21 1.05 1x42A1 ILE 138 HG23 0.01 0.04 -0.26 -0.04 0.93 0.68 1x42A1 ILE 138 HD13 0.19 -0.01 -0.12 -0.04 0.88 0.89 1x42A1 LYS 139 H 0.03 0.24 -0.13 -0.55 8.42 8.01 1x42A1 LYS 139 HA 0.10 0.04 0.19 -0.75 4.32 3.90 1x42A1 LYS 139 HB2 -0.00 -0.10 -0.23 -0.04 1.87 1.49 1x42A1 LYS 139 HB3 0.01 0.02 -0.07 -0.04 1.79 1.71 1x42A1 LYS 139 HG2 0.02 0.08 -0.24 -0.04 1.46 1.28 1x42A1 LYS 139 HG3 -0.00 -0.01 -0.04 -0.04 1.46 1.36 1x42A1 LYS 139 HD2 -0.02 0.01 -0.11 -0.04 1.69 1.53 1x42A1 LYS 139 HD3 -0.02 -0.05 -0.13 -0.04 1.68 1.44 1x42A1 LYS 139 HE2 -0.00 -0.00 -0.09 -0.04 2.99 2.85 1x42A1 LYS 139 HE3 0.00 0.04 -0.11 -0.04 2.99 2.88 1x42A1 ASP 140 H 0.02 0.07 -0.42 -0.55 8.40 7.53 1x42A1 ASP 140 HA 0.03 0.21 0.54 -0.75 4.63 4.66 1x42A1 ASP 140 HB2 -0.01 0.02 -0.05 -0.04 2.71 2.63 1x42A1 ASP 140 HB3 -0.01 0.05 0.10 -0.04 2.70 2.79 1x42A1 LEU 141 H -0.04 0.67 -0.37 -0.55 8.37 8.08 1x42A1 LEU 141 HA -0.16 0.14 0.63 -0.75 4.35 4.21 1x42A1 LEU 141 HB2 -0.45 0.06 0.04 -0.04 1.64 1.24 1x42A1 LEU 141 HB3 -0.37 -0.04 0.09 -0.04 1.64 1.28 1x42A1 LEU 141 HG -0.10 -0.05 -0.04 -0.04 1.64 1.40 1x42A1 LEU 141 HD13 -0.13 -0.03 0.02 -0.04 0.93 0.76 1x42A1 LEU 141 HD23 -0.11 0.01 -0.05 -0.04 0.89 0.70 1x42A1 PHE 142 H 0.08 0.23 -0.39 -0.55 8.34 7.71 1x42A1 PHE 142 HA -0.07 0.24 1.11 -0.75 4.62 5.15 1x42A1 PHE 142 HB2 -0.03 0.04 -0.01 -0.04 3.15 3.11 1x42A1 PHE 142 HB3 -0.01 0.06 -0.01 -0.04 3.06 3.06 1x42A1 PHE 142 HD2 -0.00 0.06 -0.12 -0.04 7.28 7.18 1x42A1 PHE 142 HE2 0.01 -0.01 -0.14 -0.04 7.38 7.20 1x42A1 PHE 142 HZ -0.07 -0.08 -0.12 -0.04 7.32 7.01 1x42A1 ASP 143 H -0.11 0.68 0.40 -0.55 8.40 8.82 1x42A1 ASP 143 HA -0.04 0.09 0.64 -0.75 4.63 4.57 1x42A1 ASP 143 HB2 -1.02 0.01 0.12 -0.04 2.71 1.78 1x42A1 ASP 143 HB3 -0.27 0.02 0.07 -0.04 2.70 2.48 1x42A1 SER 144 H 0.10 0.31 0.14 -0.55 8.46 8.47 1x42A1 SER 144 HA 0.14 0.13 0.46 -0.75 4.49 4.46 1x42A1 SER 144 HB2 0.23 -0.04 -0.03 -0.04 3.95 4.07 1x42A1 SER 144 HB3 0.39 0.17 -0.23 -0.04 3.93 4.22 1x42A1 ILE 145 H 0.07 0.31 0.09 -0.55 8.25 8.17 1x42A1 ILE 145 HA -0.04 0.15 0.78 -0.75 4.18 4.31 1x42A1 ILE 145 HB -0.05 -0.01 0.06 -0.04 1.89 1.85 1x42A1 ILE 145 HG12 -0.41 0.08 -0.05 -0.04 1.49 1.07 1x42A1 ILE 145 HG13 0.00 -0.02 -0.60 -0.04 1.21 0.55 1x42A1 ILE 145 HG23 -0.17 -0.02 -0.12 -0.04 0.93 0.58 1x42A1 ILE 145 HD13 -0.10 0.01 -0.06 -0.04 0.88 0.69 1x42A1 THR 146 H 0.01 0.31 0.18 -0.55 8.28 8.23 1x42A1 THR 146 HA -0.03 0.15 0.94 -0.75 4.39 4.70 1x42A1 THR 146 HB -0.02 0.01 0.08 -0.04 4.32 4.35 1x42A1 THR 146 HG23 -0.08 0.01 -0.11 -0.04 1.22 0.99 1x42A1 THR 147 H -0.08 0.16 0.23 -0.55 8.28 8.05 1x42A1 THR 147 HA -0.04 0.46 1.13 -0.75 4.39 5.18 1x42A1 THR 147 HB -0.05 0.00 0.17 -0.04 4.32 4.40 1x42A1 THR 147 HG23 -0.04 0.04 -0.23 -0.04 1.22 0.95 1x42A1 SER 148 H -0.04 0.15 0.46 -0.55 8.46 8.49 1x42A1 SER 148 HA -0.13 0.23 0.53 -0.75 4.49 4.37 1x42A1 SER 148 HB2 -0.24 0.08 -0.14 -0.04 3.95 3.61 1x42A1 SER 148 HB3 0.10 -0.00 0.23 -0.04 3.93 4.22 1x42A1 GLU 149 H -0.34 0.14 -0.02 -0.55 8.60 7.83 1x42A1 GLU 149 HA -1.81 0.11 0.35 -0.75 4.29 2.18 1x42A1 GLU 149 HB2 -0.60 0.01 0.24 -0.04 2.09 1.70 1x42A1 GLU 149 HB3 -0.32 -0.06 0.13 -0.04 1.99 1.70 1x42A1 GLU 149 HG2 -0.35 0.14 -0.09 -0.04 2.34 2.00 1x42A1 GLU 149 HG3 -0.78 0.06 0.06 -0.04 2.34 1.64 1x42A1 GLU 150 H -0.23 -0.01 -0.27 -0.55 8.60 7.54 1x42A1 GLU 150 HA -0.16 0.11 0.49 -0.75 4.29 3.98 1x42A1 GLU 150 HB2 -0.11 -0.01 0.22 -0.04 2.09 2.16 1x42A1 GLU 150 HB3 -0.08 0.10 0.03 -0.04 1.99 2.01 1x42A1 GLU 150 HG2 -0.08 0.07 0.04 -0.04 2.34 2.34 1x42A1 GLU 150 HG3 -0.11 -0.20 0.06 -0.04 2.34 2.05 1x42A1 ALA 151 H -0.15 0.35 -0.00 -0.55 8.40 8.05 1x42A1 ALA 151 HA -0.04 0.12 0.39 -0.75 4.34 4.05 1x42A1 ALA 151 HB3 -0.05 -0.01 -0.03 -0.04 1.41 1.27 1x42A1 GLY 152 H -0.27 0.42 -0.29 -0.55 8.43 7.74 1x42A1 GLY 152 HA2 -0.33 -0.00 0.32 -0.51 4.01 3.49 1x42A1 GLY 152 HA3 -0.31 0.14 0.61 -0.51 4.01 3.94 1x42A1 PHE 153 H -0.10 0.14 -0.12 -0.55 8.34 7.71 1x42A1 PHE 153 HA -0.22 0.21 0.67 -0.75 4.62 4.52 1x42A1 PHE 153 HB2 -0.30 -0.18 -0.20 -0.04 3.15 2.44 1x42A1 PHE 153 HB3 -0.26 0.13 -0.15 -0.04 3.06 2.73 1x42A1 PHE 153 HD2 -0.28 0.07 -0.37 -0.04 7.28 6.66 1x42A1 PHE 153 HE2 -0.11 0.01 -0.02 -0.04 7.38 7.23 1x42A1 PHE 153 HZ -0.08 -0.03 0.00 -0.04 7.32 7.18 1x42A1 PHE 154 H 0.24 0.68 0.08 -0.55 8.34 8.79 1x42A1 PHE 154 HA 0.07 -0.04 0.70 -0.75 4.62 4.60 1x42A1 PHE 154 HB2 0.14 0.20 0.14 -0.04 3.15 3.59 1x42A1 PHE 154 HB3 0.09 0.02 0.06 -0.04 3.06 3.19 1x42A1 PHE 154 HD2 0.09 0.09 -0.01 -0.04 7.28 7.41 1x42A1 PHE 154 HE2 -0.12 -0.03 -0.03 -0.04 7.38 7.16 1x42A1 PHE 154 HZ -0.36 0.30 0.03 -0.04 7.32 7.25 1x42A1 LYS 155 H 0.19 0.02 0.15 -0.55 8.42 8.23 1x42A1 LYS 155 HA 0.13 0.14 0.40 -0.75 4.32 4.23 1x42A1 LYS 155 HB2 0.14 -0.09 0.04 -0.04 1.87 1.93 1x42A1 LYS 155 HB3 0.23 0.21 0.05 -0.04 1.79 2.24 1x42A1 LYS 155 HG2 -0.35 0.09 -0.08 -0.04 1.46 1.08 1x42A1 LYS 155 HG3 -0.01 -0.13 -0.01 -0.04 1.46 1.27 1x42A1 LYS 155 HD2 0.32 0.10 -0.12 -0.04 1.69 1.95 1x42A1 LYS 155 HD3 0.00 0.10 -0.16 -0.04 1.68 1.58 1x42A1 LYS 155 HE2 0.12 -0.17 0.00 -0.04 2.99 2.91 1x42A1 LYS 155 HE3 0.16 -0.03 -0.03 -0.04 2.99 3.06 1x42A1 PRO 156 HA 0.34 0.06 0.36 -0.51 4.44 4.70 1x42A1 PRO 156 HB2 0.12 0.06 0.15 -0.04 2.28 2.57 1x42A1 PRO 156 HB3 0.15 -0.01 0.24 -0.04 2.02 2.36 1x42A1 PRO 156 HG2 0.09 0.08 -0.08 -0.04 2.03 2.08 1x42A1 PRO 156 HG3 0.08 0.01 -0.04 -0.04 2.03 2.04 1x42A1 PRO 156 HD2 0.14 0.14 0.11 -0.04 3.68 4.04 1x42A1 PRO 156 HD3 0.12 0.02 0.16 -0.04 3.65 3.91 1x42A1 HIS 157 H 0.27 0.42 0.17 -0.55 8.41 8.72 1x42A1 HIS 157 HA 0.02 0.14 0.43 -0.75 4.63 4.47 1x42A1 HIS 157 HB2 0.13 0.18 0.07 -0.04 3.26 3.60 1x42A1 HIS 157 HB3 0.07 -0.18 -0.13 -0.04 3.20 2.91 1x42A1 HIS 157 HD2 -0.08 0.35 0.09 -0.04 6.97 7.29 1x42A1 HIS 157 HE1 -0.65 0.01 -0.01 -0.04 7.75 7.05 1x42A1 PRO 158 HA 0.25 0.15 0.45 -0.51 4.44 4.78 1x42A1 PRO 158 HB2 -0.04 0.01 -0.02 -0.04 2.28 2.19 1x42A1 PRO 158 HB3 -0.05 0.12 0.09 -0.04 2.02 2.14 1x42A1 PRO 158 HG2 -0.32 -0.03 0.08 -0.04 2.03 1.72 1x42A1 PRO 158 HG3 -0.23 0.08 0.08 -0.04 2.03 1.92 1x42A1 PRO 158 HD2 -1.08 0.08 0.24 -0.04 3.68 2.88 1x42A1 PRO 158 HD3 -0.24 0.23 0.22 -0.04 3.65 3.82 1x42A1 ARG 159 H 0.39 0.16 -0.28 -0.55 8.46 8.18 1x42A1 ARG 159 HA 0.03 0.06 0.30 -0.75 4.34 3.99 1x42A1 ARG 159 HB2 -0.06 -0.01 -0.03 -0.04 1.90 1.77 1x42A1 ARG 159 HB3 0.07 0.08 -0.10 -0.04 1.80 1.82 1x42A1 ARG 159 HG2 0.01 -0.03 -0.00 -0.04 1.67 1.61 1x42A1 ARG 159 HG3 -0.09 0.03 -0.01 -0.04 1.67 1.56 1x42A1 ARG 159 HD2 0.05 -0.03 0.02 -0.04 3.22 3.21 1x42A1 ARG 159 HD3 0.04 -0.01 0.00 -0.04 3.22 3.21 1x42A1 ILE 160 H 0.00 0.26 -0.40 -0.55 8.25 7.57 1x42A1 ILE 160 HA -0.12 0.03 0.38 -0.75 4.18 3.72 1x42A1 ILE 160 HB -0.12 0.10 -0.07 -0.04 1.89 1.76 1x42A1 ILE 160 HG12 -0.35 0.04 -0.28 -0.04 1.49 0.86 1x42A1 ILE 160 HG13 -0.17 -0.01 -0.17 -0.04 1.21 0.81 1x42A1 ILE 160 HG23 -0.72 0.09 -0.19 -0.04 0.93 0.06 1x42A1 ILE 160 HD13 -0.13 -0.01 -0.22 -0.04 0.88 0.48 1x42A1 PHE 161 H -0.21 0.27 -0.29 -0.55 8.34 7.56 1x42A1 PHE 161 HA -0.27 0.03 0.38 -0.75 4.62 4.01 1x42A1 PHE 161 HB2 -0.13 0.14 0.06 -0.04 3.15 3.18 1x42A1 PHE 161 HB3 -0.22 0.04 -0.04 -0.04 3.06 2.79 1x42A1 PHE 161 HD2 -0.31 0.05 -0.12 -0.04 7.28 6.86 1x42A1 PHE 161 HE2 -0.64 -0.01 -0.16 -0.04 7.38 6.52 1x42A1 PHE 161 HZ -0.10 0.04 -0.01 -0.04 7.32 7.20 1x42A1 GLU 162 H 0.04 0.59 -0.07 -0.55 8.60 8.62 1x42A1 GLU 162 HA -0.01 0.05 0.31 -0.75 4.29 3.89 1x42A1 GLU 162 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 1x42A1 GLU 162 HB3 -0.00 -0.03 -0.01 -0.04 1.99 1.91 1x42A1 GLU 162 HG2 0.00 -0.00 -0.01 -0.04 2.34 2.29 1x42A1 GLU 162 HG3 0.03 0.30 -0.05 -0.04 2.34 2.58 1x42A1 LEU 163 H -0.04 0.54 -0.27 -0.55 8.37 8.05 1x42A1 LEU 163 HA -0.02 0.03 0.39 -0.75 4.35 4.00 1x42A1 LEU 163 HB2 -0.03 0.02 0.07 -0.04 1.64 1.67 1x42A1 LEU 163 HB3 -0.06 0.08 0.11 -0.04 1.64 1.72 1x42A1 LEU 163 HG -0.03 -0.01 -0.28 -0.04 1.64 1.28 1x42A1 LEU 163 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1x42A1 LEU 163 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.69 1x42A1 ALA 164 H -0.12 0.41 -0.26 -0.55 8.40 7.89 1x42A1 ALA 164 HA 0.01 -0.03 0.34 -0.75 4.34 3.91 1x42A1 ALA 164 HB3 -0.30 0.02 0.03 -0.04 1.41 1.11 1x42A1 LEU 165 H -0.13 0.61 -0.16 -0.55 8.37 8.14 1x42A1 LEU 165 HA 0.04 0.02 0.27 -0.75 4.35 3.93 1x42A1 LEU 165 HB2 -0.03 0.04 0.10 -0.04 1.64 1.70 1x42A1 LEU 165 HB3 0.00 0.25 -0.01 -0.04 1.64 1.85 1x42A1 LEU 165 HG -0.15 0.11 -0.05 -0.04 1.64 1.51 1x42A1 LEU 165 HD13 -0.03 -0.05 -0.09 -0.04 0.93 0.72 1x42A1 LEU 165 HD23 -0.01 0.00 -0.31 -0.04 0.89 0.53 1x42A1 LYS 166 H -0.01 0.51 -0.20 -0.55 8.42 8.16 1x42A1 LYS 166 HA 0.00 0.02 0.49 -0.75 4.32 4.09 1x42A1 LYS 166 HB2 -0.00 0.06 0.15 -0.04 1.87 2.03 1x42A1 LYS 166 HB3 0.00 -0.05 0.02 -0.04 1.79 1.72 1x42A1 LYS 166 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.39 1x42A1 LYS 166 HG3 -0.01 0.17 0.04 -0.04 1.46 1.62 1x42A1 LYS 166 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 1x42A1 LYS 166 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1x42A1 LYS 166 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1x42A1 LYS 166 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 1x42A1 LYS 167 H 0.02 0.61 -0.08 -0.55 8.42 8.41 1x42A1 LYS 167 HA 0.03 -0.03 0.34 -0.75 4.32 3.91 1x42A1 LYS 167 HB2 0.09 0.11 0.10 -0.04 1.87 2.14 1x42A1 LYS 167 HB3 0.10 -0.03 -0.04 -0.04 1.79 1.77 1x42A1 LYS 167 HG2 0.03 -0.05 0.04 -0.04 1.46 1.44 1x42A1 LYS 167 HG3 0.02 0.13 0.04 -0.04 1.46 1.61 1x42A1 LYS 167 HD2 0.07 -0.05 -0.11 -0.04 1.69 1.56 1x42A1 LYS 167 HD3 0.07 -0.01 -0.01 -0.04 1.68 1.69 1x42A1 LYS 167 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1x42A1 LYS 167 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.86 1x42A1 ALA 168 H 0.02 0.36 -0.44 -0.55 8.40 7.79 1x42A1 ALA 168 HA -0.25 0.12 0.62 -0.75 4.34 4.07 1x42A1 ALA 168 HB3 -0.42 -0.02 -0.06 -0.04 1.41 0.87 1x42A1 GLY 169 H -0.01 0.30 -0.31 -0.55 8.43 7.86 1x42A1 GLY 169 HA2 0.00 -0.03 0.31 -0.51 4.01 3.78 1x42A1 GLY 169 HA3 -0.00 0.01 0.46 -0.51 4.01 3.97 1x42A1 VAL 170 H 0.02 0.55 0.05 -0.55 8.24 8.31 1x42A1 VAL 170 HA 0.03 0.14 0.80 -0.75 4.13 4.35 1x42A1 VAL 170 HB 0.07 0.01 -0.05 -0.04 2.12 2.11 1x42A1 VAL 170 HG13 0.03 0.03 -0.33 -0.04 0.97 0.65 1x42A1 VAL 170 HG23 0.15 -0.02 -0.27 -0.04 0.95 0.76 1x42A1 LYS 171 H 0.03 0.12 0.10 -0.55 8.42 8.12 1x42A1 LYS 171 HA 0.01 0.15 0.67 -0.75 4.32 4.39 1x42A1 LYS 171 HB2 0.01 -0.08 0.06 -0.04 1.87 1.82 1x42A1 LYS 171 HB3 0.01 0.04 0.09 -0.04 1.79 1.89 1x42A1 LYS 171 HG2 0.02 0.04 0.06 -0.04 1.46 1.54 1x42A1 LYS 171 HG3 0.03 -0.02 0.04 -0.04 1.46 1.46 1x42A1 LYS 171 HD2 0.01 0.01 -0.02 -0.04 1.69 1.66 1x42A1 LYS 171 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1x42A1 LYS 171 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1x42A1 LYS 171 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 1x42A1 GLY 172 H 0.00 0.15 0.16 -0.55 8.43 8.20 1x42A1 GLY 172 HA2 0.01 0.03 0.26 -0.51 4.01 3.80 1x42A1 GLY 172 HA3 -0.01 0.46 0.40 -0.51 4.01 4.34 1x42A1 GLU 173 H 0.01 -0.04 -0.12 -0.55 8.60 7.90 1x42A1 GLU 173 HA 0.02 0.43 0.46 -0.75 4.29 4.44 1x42A1 GLU 173 HB2 0.02 0.02 -0.00 -0.04 2.09 2.08 1x42A1 GLU 173 HB3 0.01 0.03 0.14 -0.04 1.99 2.13 1x42A1 GLU 173 HG2 0.01 -0.08 -0.02 -0.04 2.34 2.21 1x42A1 GLU 173 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1x42A1 GLU 174 H 0.04 0.29 -0.59 -0.55 8.60 7.79 1x42A1 GLU 174 HA 0.04 0.23 0.77 -0.75 4.29 4.57 1x42A1 GLU 174 HB2 0.06 0.08 0.06 -0.04 2.09 2.24 1x42A1 GLU 174 HB3 0.06 -0.12 0.22 -0.04 1.99 2.11 1x42A1 GLU 174 HG2 0.04 0.09 -0.04 -0.04 2.34 2.39 1x42A1 GLU 174 HG3 0.03 -0.13 -0.04 -0.04 2.34 2.17 1x42A1 ALA 175 H 0.06 0.64 -0.38 -0.55 8.40 8.18 1x42A1 ALA 175 HA 0.11 0.22 1.11 -0.75 4.34 5.02 1x42A1 ALA 175 HB3 0.28 -0.03 -0.18 -0.04 1.41 1.44 1x42A1 VAL 176 H 0.11 0.43 0.32 -0.55 8.24 8.56 1x42A1 VAL 176 HA 0.04 0.49 0.94 -0.75 4.13 4.84 1x42A1 VAL 176 HB -0.10 0.00 0.19 -0.04 2.12 2.17 1x42A1 VAL 176 HG13 -0.15 -0.05 -0.23 -0.04 0.97 0.50 1x42A1 VAL 176 HG23 -0.11 0.00 -0.14 -0.04 0.95 0.66 1x42A1 TYR 177 H 0.11 0.67 0.33 -0.55 8.29 8.85 1x42A1 TYR 177 HA 0.06 0.24 0.97 -0.75 4.56 5.08 1x42A1 TYR 177 HB2 0.03 0.06 -0.12 -0.04 3.06 2.99 1x42A1 TYR 177 HB3 -0.01 -0.07 -0.00 -0.04 2.98 2.86 1x42A1 TYR 177 HD2 0.14 0.03 -0.22 -0.04 7.15 7.05 1x42A1 TYR 177 HE2 0.21 0.01 -0.20 -0.04 6.85 6.83 1x42A1 VAL 178 H -0.47 0.72 0.31 -0.55 8.24 8.25 1x42A1 VAL 178 HA -0.21 0.32 1.01 -0.75 4.13 4.50 1x42A1 VAL 178 HB -0.51 0.00 0.21 -0.04 2.12 1.79 1x42A1 VAL 178 HG13 0.00 -0.03 -0.11 -0.04 0.97 0.78 1x42A1 VAL 178 HG23 -0.40 0.02 -0.15 -0.04 0.95 0.38 1x42A1 GLY 179 H -0.15 0.55 0.33 -0.55 8.43 8.62 1x42A1 GLY 179 HA2 -0.10 0.11 0.68 -0.51 4.01 4.19 1x42A1 GLY 179 HA3 -0.13 -0.03 0.33 -0.51 4.01 3.67 1x42A1 ASP 180 H 0.05 0.13 0.12 -0.55 8.40 8.16 1x42A1 ASP 180 HA 0.04 0.28 1.19 -0.75 4.63 5.39 1x42A1 ASP 180 HB2 0.07 0.07 0.25 -0.04 2.71 3.06 1x42A1 ASP 180 HB3 0.07 0.08 -0.12 -0.04 2.70 2.68 1x42A1 ASN 181 H 0.08 0.06 -0.03 -0.55 8.53 8.09 1x42A1 ASN 181 HA 0.05 0.30 0.90 -0.75 4.76 5.26 1x42A1 ASN 181 HB2 0.07 0.10 0.01 -0.04 2.88 3.02 1x42A1 ASN 181 HB3 0.09 -0.11 0.17 -0.04 2.79 2.90 1x42A1 ASN 181 HD21 0.01 0.08 0.01 -0.04 7.03 7.09 1x42A1 ASN 181 HD22 0.05 0.05 0.01 -0.04 7.74 7.81 1x42A1 PRO 182 HA 0.08 0.04 0.30 -0.51 4.44 4.35 1x42A1 PRO 182 HB2 0.05 0.02 0.07 -0.04 2.28 2.37 1x42A1 PRO 182 HB3 0.18 0.20 0.02 -0.04 2.02 2.39 1x42A1 PRO 182 HG2 0.27 0.05 0.03 -0.04 2.03 2.33 1x42A1 PRO 182 HG3 0.20 0.05 -0.06 -0.04 2.03 2.19 1x42A1 PRO 182 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 1x42A1 PRO 182 HD3 0.09 0.30 0.11 -0.04 3.65 4.11 1x42A1 VAL 183 H -0.04 0.10 -0.15 -0.55 8.24 7.60 1x42A1 VAL 183 HA 0.03 0.19 0.51 -0.75 4.13 4.11 1x42A1 VAL 183 HB -0.03 -0.05 0.06 -0.04 2.12 2.06 1x42A1 VAL 183 HG13 0.02 0.04 -0.12 -0.04 0.97 0.86 1x42A1 VAL 183 HG23 -0.09 0.02 -0.00 -0.04 0.95 0.83 1x42A1 LYS 184 H 0.05 0.03 -0.08 -0.55 8.42 7.88 1x42A1 LYS 184 HA 0.11 0.17 0.43 -0.75 4.32 4.28 1x42A1 LYS 184 HB2 0.12 -0.09 0.05 -0.04 1.87 1.90 1x42A1 LYS 184 HB3 0.17 -0.02 -0.17 -0.04 1.79 1.73 1x42A1 LYS 184 HG2 0.10 0.12 -0.14 -0.04 1.46 1.50 1x42A1 LYS 184 HG3 0.06 -0.03 -0.01 -0.04 1.46 1.44 1x42A1 LYS 184 HD2 0.09 -0.08 -0.03 -0.04 1.69 1.63 1x42A1 LYS 184 HD3 0.10 -0.01 -0.09 -0.04 1.68 1.64 1x42A1 LYS 184 HE2 0.05 0.12 -0.03 -0.04 2.99 3.09 1x42A1 LYS 184 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.97 1x42A1 ASP 185 H 0.14 0.46 -0.09 -0.55 8.40 8.36 1x42A1 ASP 185 HA 0.44 0.17 0.69 -0.75 4.63 5.18 1x42A1 ASP 185 HB2 0.14 0.07 0.04 -0.04 2.71 2.92 1x42A1 ASP 185 HB3 0.25 0.08 -0.12 -0.04 2.70 2.87 1x42A1 CYS 186 H 0.10 0.16 -0.04 -0.55 8.50 8.17 1x42A1 CYS 186 HA 0.07 0.05 0.37 -0.75 4.58 4.31 1x42A1 CYS 186 HB2 0.06 0.25 0.06 -0.04 2.97 3.30 1x42A1 CYS 186 HB3 0.04 0.10 -0.01 -0.04 2.97 3.06 1x42A1 GLY 187 H 0.04 0.39 -0.06 -0.55 8.43 8.26 1x42A1 GLY 187 HA2 -0.01 0.06 0.43 -0.51 4.01 3.98 1x42A1 GLY 187 HA3 0.01 0.10 0.36 -0.51 4.01 3.97 1x42A1 GLY 188 H 0.01 0.12 -0.53 -0.55 8.43 7.48 1x42A1 GLY 188 HA2 -0.06 0.09 0.41 -0.51 4.01 3.94 1x42A1 GLY 188 HA3 0.02 0.08 0.32 -0.51 4.01 3.92 1x42A1 SER 189 H -0.41 0.60 -0.16 -0.55 8.46 7.95 1x42A1 SER 189 HA -1.36 -0.01 0.34 -0.75 4.49 2.71 1x42A1 SER 189 HB2 -0.27 0.04 -0.07 -0.04 3.95 3.61 1x42A1 SER 189 HB3 -0.47 -0.07 0.02 -0.04 3.93 3.37 1x42A1 LYS 190 H -0.18 0.47 -0.32 -0.55 8.42 7.84 1x42A1 LYS 190 HA -0.09 0.03 0.36 -0.75 4.32 3.87 1x42A1 LYS 190 HB2 -0.05 0.14 0.16 -0.04 1.87 2.07 1x42A1 LYS 190 HB3 -0.07 0.11 0.10 -0.04 1.79 1.90 1x42A1 LYS 190 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.38 1x42A1 LYS 190 HG3 -0.04 -0.05 -0.02 -0.04 1.46 1.30 1x42A1 LYS 190 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.64 1x42A1 LYS 190 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 1x42A1 LYS 190 HE2 -0.04 -0.00 0.06 -0.04 2.99 2.96 1x42A1 LYS 190 HE3 -0.01 0.05 -0.07 -0.04 2.99 2.92 1x42A1 ASN 191 H -0.18 0.39 -0.38 -0.55 8.53 7.82 1x42A1 ASN 191 HA -0.07 0.03 0.42 -0.75 4.76 4.38 1x42A1 ASN 191 HB2 -0.12 0.19 0.10 -0.04 2.88 3.01 1x42A1 ASN 191 HB3 -0.08 -0.09 0.08 -0.04 2.79 2.66 1x42A1 ASN 191 HD21 -0.04 -0.09 -0.02 -0.04 7.03 6.85 1x42A1 ASN 191 HD22 -0.06 0.05 0.07 -0.04 7.74 7.76 1x42A1 LEU 192 H -0.18 0.46 -0.46 -0.55 8.37 7.64 1x42A1 LEU 192 HA -0.06 0.11 0.80 -0.75 4.35 4.45 1x42A1 LEU 192 HB2 -0.16 0.20 0.05 -0.04 1.64 1.69 1x42A1 LEU 192 HB3 -0.06 -0.09 0.12 -0.04 1.64 1.57 1x42A1 LEU 192 HG 0.03 -0.10 -0.10 -0.04 1.64 1.43 1x42A1 LEU 192 HD13 -0.02 0.00 0.00 -0.04 0.93 0.87 1x42A1 LEU 192 HD23 -0.07 0.02 -0.21 -0.04 0.89 0.59 1x42A1 GLY 193 H -0.07 0.55 -0.41 -0.55 8.43 7.95 1x42A1 GLY 193 HA2 -0.03 0.06 0.18 -0.51 4.01 3.71 1x42A1 GLY 193 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.81 1x42A1 THR 195 HA 0.06 -0.13 0.18 -0.75 4.39 3.75 1x42A1 THR 195 HB 0.03 0.02 0.13 -0.04 4.32 4.45 1x42A1 THR 195 HG23 0.17 -0.04 -0.19 -0.04 1.22 1.12 1x42A1 SER 196 H 0.08 0.05 0.17 -0.55 8.46 8.22 1x42A1 SER 196 HA 0.07 0.30 0.98 -0.75 4.49 5.09 1x42A1 SER 196 HB2 0.06 -0.09 0.04 -0.04 3.95 3.92 1x42A1 SER 196 HB3 0.04 0.13 0.09 -0.04 3.93 4.14 1x42A1 ILE 197 H -0.00 0.72 0.36 -0.55 8.25 8.77 1x42A1 ILE 197 HA 0.07 0.19 0.88 -0.75 4.18 4.56 1x42A1 ILE 197 HB -0.10 -0.01 0.06 -0.04 1.89 1.79 1x42A1 ILE 197 HG12 -0.09 0.02 -0.17 -0.04 1.49 1.21 1x42A1 ILE 197 HG13 -0.06 0.06 -0.47 -0.04 1.21 0.70 1x42A1 ILE 197 HG23 -0.06 -0.04 -0.31 -0.04 0.93 0.47 1x42A1 ILE 197 HD13 -0.24 -0.01 -0.15 -0.04 0.88 0.45 1x42A1 LEU 198 H -0.05 0.85 0.32 -0.55 8.37 8.93 1x42A1 LEU 198 HA -0.03 0.19 0.87 -0.75 4.35 4.63 1x42A1 LEU 198 HB2 -0.03 -0.02 -0.01 -0.04 1.64 1.55 1x42A1 LEU 198 HB3 -0.19 0.00 0.15 -0.04 1.64 1.56 1x42A1 LEU 198 HG -0.03 0.02 -0.50 -0.04 1.64 1.09 1x42A1 LEU 198 HD13 0.06 0.07 -0.23 -0.04 0.93 0.78 1x42A1 LEU 198 HD23 0.05 -0.02 -0.15 -0.04 0.89 0.73 1x42A1 LEU 199 H -0.02 0.69 0.33 -0.55 8.37 8.82 1x42A1 LEU 199 HA -0.06 0.17 0.75 -0.75 4.35 4.44 1x42A1 LEU 199 HB2 -0.01 0.01 -0.05 -0.04 1.64 1.56 1x42A1 LEU 199 HB3 0.00 0.00 0.07 -0.04 1.64 1.67 1x42A1 LEU 199 HG -0.08 -0.14 -0.23 -0.04 1.64 1.15 1x42A1 LEU 199 HD13 -0.09 0.04 -0.30 -0.04 0.93 0.53 1x42A1 LEU 199 HD23 -0.11 0.04 0.03 -0.04 0.89 0.80 1x42A1 ASP 200 H -0.06 0.79 0.15 -0.55 8.40 8.73 1x42A1 ASP 200 HA 0.08 0.13 0.80 -0.75 4.63 4.88 1x42A1 ASP 200 HB2 0.11 0.10 -0.14 -0.04 2.71 2.73 1x42A1 ASP 200 HB3 0.08 0.10 0.15 -0.04 2.70 2.98 1x42A1 ARG 201 H -0.02 0.21 0.03 -0.55 8.46 8.13 1x42A1 ARG 201 HA -0.04 0.18 0.54 -0.75 4.34 4.27 1x42A1 ARG 201 HB2 -0.05 -0.07 0.14 -0.04 1.90 1.87 1x42A1 ARG 201 HB3 -0.08 0.05 0.09 -0.04 1.80 1.82 1x42A1 ARG 201 HG2 -0.22 0.24 0.08 -0.04 1.67 1.72 1x42A1 ARG 201 HG3 -0.23 -0.02 0.03 -0.04 1.67 1.40 1x42A1 ARG 201 HD2 -1.36 0.04 -0.00 -0.04 3.22 1.86 1x42A1 ARG 201 HD3 -0.52 -0.06 0.04 -0.04 3.22 2.64 1x42A1 LYS 202 H 0.07 -0.01 -0.13 -0.55 8.42 7.80 1x42A1 LYS 202 HA 0.06 0.29 0.88 -0.75 4.32 4.79 1x42A1 LYS 202 HB2 0.07 -0.06 -0.02 -0.04 1.87 1.81 1x42A1 LYS 202 HB3 0.05 0.08 0.12 -0.04 1.79 2.00 1x42A1 LYS 202 HG2 0.05 -0.11 -0.06 -0.04 1.46 1.30 1x42A1 LYS 202 HG3 0.05 0.03 -0.00 -0.04 1.46 1.50 1x42A1 LYS 202 HD2 0.04 0.04 0.01 -0.04 1.69 1.74 1x42A1 LYS 202 HD3 0.04 0.13 -0.16 -0.04 1.68 1.64 1x42A1 LYS 202 HE2 0.06 -0.08 -0.04 -0.04 2.99 2.89 1x42A1 LYS 202 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 1x42A1 GLY 203 H 0.17 0.29 -0.32 -0.55 8.43 8.03 1x42A1 GLY 203 HA2 0.45 -0.02 0.30 -0.51 4.01 4.23 1x42A1 GLY 203 HA3 0.20 0.13 0.34 -0.51 4.01 4.18 1x42A1 GLU 204 H 0.18 -0.01 -0.05 -0.55 8.60 8.18 1x42A1 GLU 204 HA 0.04 0.30 0.82 -0.75 4.29 4.69 1x42A1 GLU 204 HB2 0.11 -0.03 -0.02 -0.04 2.09 2.10 1x42A1 GLU 204 HB3 0.07 0.05 0.10 -0.04 1.99 2.18 1x42A1 GLU 204 HG2 0.06 0.15 -0.13 -0.04 2.34 2.37 1x42A1 GLU 204 HG3 0.09 -0.18 -0.43 -0.04 2.34 1.77 1x42A1 LYS 205 H 0.26 0.04 -0.03 -0.55 8.42 8.13 1x42A1 LYS 205 HA 0.16 0.31 1.00 -0.75 4.32 5.04 1x42A1 LYS 205 HB2 0.43 0.02 0.06 -0.04 1.87 2.33 1x42A1 LYS 205 HB3 0.40 -0.01 0.17 -0.04 1.79 2.31 1x42A1 LYS 205 HG2 0.21 0.07 -0.02 -0.04 1.46 1.68 1x42A1 LYS 205 HG3 0.18 -0.13 -0.34 -0.04 1.46 1.13 1x42A1 LYS 205 HD2 0.17 -0.00 0.07 -0.04 1.69 1.89 1x42A1 LYS 205 HD3 0.13 0.05 0.07 -0.04 1.68 1.89 1x42A1 LYS 205 HE2 0.17 -0.19 0.06 -0.04 2.99 2.98 1x42A1 LYS 205 HE3 0.22 -0.05 0.03 -0.04 2.99 3.15 1x42A1 ARG 206 H -0.35 0.25 -0.24 -0.55 8.46 7.56 1x42A1 ARG 206 HA -2.45 0.06 0.32 -0.75 4.34 1.50 1x42A1 ARG 206 HB2 -0.57 0.05 0.02 -0.04 1.90 1.36 1x42A1 ARG 206 HB3 -0.64 0.08 -0.10 -0.04 1.80 1.09 1x42A1 ARG 206 HG2 -1.83 0.03 0.03 -0.04 1.67 -0.13 1x42A1 ARG 206 HG3 -2.36 -0.08 -0.01 -0.04 1.67 -0.82 1x42A1 ARG 206 HD2 -0.43 0.04 -0.01 -0.04 3.22 2.79 1x42A1 ARG 206 HD3 -0.48 0.03 -0.01 -0.04 3.22 2.72 1x42A1 GLU 207 H -0.31 0.10 -0.42 -0.55 8.60 7.43 1x42A1 GLU 207 HA -0.35 0.11 0.38 -0.75 4.29 3.67 1x42A1 GLU 207 HB2 -0.32 -0.00 0.05 -0.04 2.09 1.78 1x42A1 GLU 207 HB3 -0.77 0.01 -0.03 -0.04 1.99 1.15 1x42A1 GLU 207 HG2 -0.69 0.03 0.04 -0.04 2.34 1.68 1x42A1 GLU 207 HG3 -0.31 0.01 0.05 -0.04 2.34 2.04 1x42A1 PHE 208 H -0.04 0.53 -0.34 -0.55 8.34 7.93 1x42A1 PHE 208 HA 0.07 0.24 0.91 -0.75 4.62 5.09 1x42A1 PHE 208 HB2 0.15 0.07 0.06 -0.04 3.15 3.39 1x42A1 PHE 208 HB3 0.11 -0.07 0.13 -0.04 3.06 3.19 1x42A1 PHE 208 HD2 0.05 0.02 -0.01 -0.04 7.28 7.30 1x42A1 PHE 208 HE2 0.03 0.03 -0.03 -0.04 7.38 7.36 1x42A1 PHE 208 HZ 0.02 0.03 -0.04 -0.04 7.32 7.29 1x42A1 TRP 209 H 0.19 0.36 -0.14 -0.55 7.97 7.83 1x42A1 TRP 209 HA 0.07 0.01 0.31 -0.75 4.62 4.26 1x42A1 TRP 209 HB2 0.00 0.13 0.09 -0.04 3.23 3.41 1x42A1 TRP 209 HB3 0.01 0.06 -0.04 -0.04 3.23 3.22 1x42A1 TRP 209 HD1 0.09 0.04 -0.23 -0.04 7.22 7.07 1x42A1 TRP 209 HE1 0.05 -0.20 -0.26 -0.04 10.20 9.75 1x42A1 TRP 209 HE3 -0.00 0.08 -0.03 -0.04 7.59 7.60 1x42A1 TRP 209 HZ2 0.02 -0.11 -0.03 -0.04 7.44 7.28 1x42A1 TRP 209 HZ3 0.00 0.05 -0.02 -0.04 7.13 7.12 1x42A1 TRP 209 HH2 0.01 0.04 -0.03 -0.04 7.19 7.17 1x42A1 ASP 210 H 0.17 0.11 -0.38 -0.55 8.40 7.75 1x42A1 ASP 210 HA 0.09 0.17 0.41 -0.75 4.63 4.55 1x42A1 ASP 210 HB2 0.04 0.04 0.07 -0.04 2.71 2.82 1x42A1 ASP 210 HB3 0.06 -0.02 0.04 -0.04 2.70 2.73 1x42A1 LYS 211 H 0.17 0.41 -0.47 -0.55 8.42 7.98 1x42A1 LYS 211 HA 0.07 0.10 0.45 -0.75 4.32 4.19 1x42A1 LYS 211 HB2 0.14 -0.03 -0.05 -0.04 1.87 1.88 1x42A1 LYS 211 HB3 0.09 -0.02 0.00 -0.04 1.79 1.82 1x42A1 LYS 211 HG2 0.22 -0.02 0.00 -0.04 1.46 1.62 1x42A1 LYS 211 HG3 0.23 -0.14 -0.02 -0.04 1.46 1.48 1x42A1 LYS 211 HD2 0.09 -0.01 -0.04 -0.04 1.69 1.70 1x42A1 LYS 211 HD3 0.10 0.06 -0.10 -0.04 1.68 1.70 1x42A1 LYS 211 HE2 0.13 0.02 -0.04 -0.04 2.99 3.05 1x42A1 LYS 211 HE3 0.20 0.01 -0.03 -0.04 2.99 3.13 1x42A1 CYS 212 H 0.08 0.44 -0.32 -0.55 8.50 8.15 1x42A1 CYS 212 HA 0.02 0.17 0.88 -0.75 4.58 4.90 1x42A1 CYS 212 HB2 -0.02 0.07 -0.06 -0.04 2.97 2.92 1x42A1 CYS 212 HB3 0.00 -0.03 -0.05 -0.04 2.97 2.84 1x42A1 ASP 213 H 0.02 0.10 0.19 -0.55 8.40 8.16 1x42A1 ASP 213 HA -0.16 0.10 0.54 -0.75 4.63 4.35 1x42A1 ASP 213 HB2 0.20 0.29 0.28 -0.04 2.71 3.45 1x42A1 ASP 213 HB3 -0.09 0.01 0.05 -0.04 2.70 2.63 1x42A1 PHE 214 H 0.11 0.33 0.19 -0.55 8.34 8.42 1x42A1 PHE 214 HA -0.10 0.19 0.77 -0.75 4.62 4.73 1x42A1 PHE 214 HB2 -0.09 -0.05 0.03 -0.04 3.15 3.01 1x42A1 PHE 214 HB3 -0.10 -0.02 -0.03 -0.04 3.06 2.87 1x42A1 PHE 214 HD2 -0.05 0.02 -0.09 -0.04 7.28 7.12 1x42A1 PHE 214 HE2 -0.03 0.01 -0.06 -0.04 7.38 7.25 1x42A1 PHE 214 HZ -0.02 0.04 -0.06 -0.04 7.32 7.24 1x42A1 ILE 215 H -0.12 0.28 0.16 -0.55 8.25 8.02 1x42A1 ILE 215 HA -0.29 0.20 1.00 -0.75 4.18 4.34 1x42A1 ILE 215 HB -0.82 -0.01 0.05 -0.04 1.89 1.07 1x42A1 ILE 215 HG12 -0.45 0.06 -0.18 -0.04 1.49 0.89 1x42A1 ILE 215 HG13 -1.57 -0.06 -0.06 -0.04 1.21 -0.52 1x42A1 ILE 215 HG23 -1.21 -0.02 -0.08 -0.04 0.93 -0.42 1x42A1 ILE 215 HD13 -0.39 0.08 -0.20 -0.04 0.88 0.33 1x42A1 VAL 216 H -0.17 0.78 0.33 -0.55 8.24 8.63 1x42A1 VAL 216 HA -0.10 0.19 0.81 -0.75 4.13 4.28 1x42A1 VAL 216 HB -0.05 -0.08 0.08 -0.04 2.12 2.02 1x42A1 VAL 216 HG13 -0.05 0.02 -0.29 -0.04 0.97 0.61 1x42A1 VAL 216 HG23 -0.06 0.01 -0.28 -0.04 0.95 0.58 1x42A1 SER 217 H -0.05 0.15 0.18 -0.55 8.46 8.20 1x42A1 SER 217 HA -0.05 0.12 0.68 -0.75 4.49 4.50 1x42A1 SER 217 HB2 0.00 0.16 0.20 -0.04 3.95 4.27 1x42A1 SER 217 HB3 0.00 0.03 -0.01 -0.04 3.93 3.91 1x42A1 ASP 218 H -0.04 0.12 0.09 -0.55 8.40 8.02 1x42A1 ASP 218 HA -0.07 0.16 0.73 -0.75 4.63 4.70 1x42A1 ASP 218 HB2 -0.02 0.13 -0.11 -0.04 2.71 2.66 1x42A1 ASP 218 HB3 -0.02 -0.02 0.06 -0.04 2.70 2.68 1x42A1 LEU 219 H -0.03 0.20 0.09 -0.55 8.37 8.08 1x42A1 LEU 219 HA 0.03 0.14 0.33 -0.75 4.35 4.09 1x42A1 LEU 219 HB2 0.02 -0.04 -0.02 -0.04 1.64 1.55 1x42A1 LEU 219 HB3 0.08 0.10 0.01 -0.04 1.64 1.79 1x42A1 LEU 219 HG -0.01 -0.09 -0.00 -0.04 1.64 1.50 1x42A1 LEU 219 HD13 0.05 0.07 -0.01 -0.04 0.93 1.00 1x42A1 LEU 219 HD23 0.18 0.03 -0.08 -0.04 0.89 0.98 1x42A1 ARG 220 H -0.00 0.04 -0.29 -0.55 8.46 7.66 1x42A1 ARG 220 HA 0.01 0.16 0.50 -0.75 4.34 4.26 1x42A1 ARG 220 HB2 -0.00 -0.02 -0.00 -0.04 1.90 1.83 1x42A1 ARG 220 HB3 -0.00 0.08 0.06 -0.04 1.80 1.90 1x42A1 ARG 220 HG2 -0.00 0.09 0.00 -0.04 1.67 1.72 1x42A1 ARG 220 HG3 -0.00 -0.13 0.01 -0.04 1.67 1.51 1x42A1 ARG 220 HD2 -0.00 0.06 -0.01 -0.04 3.22 3.24 1x42A1 ARG 220 HD3 -0.00 0.03 0.00 -0.04 3.22 3.21 1x42A1 GLU 221 H -0.01 0.39 -0.39 -0.55 8.60 8.03 1x42A1 GLU 221 HA -0.02 0.10 0.48 -0.75 4.29 4.09 1x42A1 GLU 221 HB2 -0.04 0.12 0.11 -0.04 2.09 2.24 1x42A1 GLU 221 HB3 -0.04 0.05 0.05 -0.04 1.99 2.01 1x42A1 GLU 221 HG2 -0.02 0.06 0.04 -0.04 2.34 2.39 1x42A1 GLU 221 HG3 -0.02 -0.08 0.04 -0.04 2.34 2.24 1x42A1 VAL 222 H -0.01 0.39 -0.44 -0.55 8.24 7.63 1x42A1 VAL 222 HA -0.11 0.06 0.37 -0.75 4.13 3.69 1x42A1 VAL 222 HB 0.06 0.12 0.06 -0.04 2.12 2.33 1x42A1 VAL 222 HG13 -0.09 0.02 -0.18 -0.04 0.97 0.68 1x42A1 VAL 222 HG23 0.03 -0.03 -0.02 -0.04 0.95 0.88 1x42A1 ILE 223 H -0.02 0.22 -0.18 -0.55 8.25 7.72 1x42A1 ILE 223 HA -0.08 0.16 0.42 -0.75 4.18 3.92 1x42A1 ILE 223 HB 0.03 0.08 0.02 -0.04 1.89 1.98 1x42A1 ILE 223 HG12 -0.00 0.01 -0.28 -0.04 1.49 1.18 1x42A1 ILE 223 HG13 0.01 0.02 -0.04 -0.04 1.21 1.17 1x42A1 ILE 223 HG23 0.03 0.01 -0.00 -0.04 0.93 0.92 1x42A1 ILE 223 HD13 -0.01 -0.13 0.08 -0.04 0.88 0.79 1x42A1 LYS 224 H -0.04 0.15 -0.34 -0.55 8.42 7.63 1x42A1 LYS 224 HA -0.03 0.06 0.37 -0.75 4.32 3.98 1x42A1 LYS 224 HB2 -0.04 0.13 0.09 -0.04 1.87 2.00 1x42A1 LYS 224 HB3 -0.02 -0.00 -0.00 -0.04 1.79 1.72 1x42A1 LYS 224 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 1x42A1 LYS 224 HG3 -0.02 0.01 0.05 -0.04 1.46 1.45 1x42A1 LYS 224 HD2 -0.02 -0.05 0.04 -0.04 1.69 1.62 1x42A1 LYS 224 HD3 -0.01 0.00 0.00 -0.04 1.68 1.64 1x42A1 LYS 224 HE2 -0.00 -0.06 -0.04 -0.04 2.99 2.84 1x42A1 LYS 224 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1x42A1 ILE 225 H -0.13 0.38 -0.20 -0.55 8.25 7.75 1x42A1 ILE 225 HA -0.21 0.03 0.44 -0.75 4.18 3.69 1x42A1 ILE 225 HB -0.33 0.09 0.09 -0.04 1.89 1.70 1x42A1 ILE 225 HG12 -0.27 -0.02 -0.01 -0.04 1.49 1.15 1x42A1 ILE 225 HG13 -0.16 0.10 0.05 -0.04 1.21 1.16 1x42A1 ILE 225 HG23 -1.10 0.01 -0.18 -0.04 0.93 -0.38 1x42A1 ILE 225 HD13 -0.22 -0.03 -0.15 -0.04 0.88 0.44 1x42A1 VAL 226 H -0.19 0.44 -0.23 -0.55 8.24 7.71 1x42A1 VAL 226 HA -0.20 0.07 0.31 -0.75 4.13 3.56 1x42A1 VAL 226 HB -0.25 0.03 0.09 -0.04 2.12 1.95 1x42A1 VAL 226 HG13 -0.56 0.02 -0.18 -0.04 0.97 0.20 1x42A1 VAL 226 HG23 -0.32 0.03 -0.05 -0.04 0.95 0.57 1x42A1 ASP 227 H -0.06 0.48 -0.18 -0.55 8.40 8.10 1x42A1 ASP 227 HA 0.04 0.08 0.42 -0.75 4.63 4.41 1x42A1 ASP 227 HB2 -0.00 0.02 0.12 -0.04 2.71 2.81 1x42A1 ASP 227 HB3 0.02 -0.05 0.01 -0.04 2.70 2.64 1x42A1 GLU 228 H -0.05 0.49 -0.23 -0.55 8.60 8.28 1x42A1 GLU 228 HA 0.00 -0.04 0.37 -0.75 4.29 3.87 1x42A1 GLU 228 HB2 -0.01 -0.07 0.11 -0.04 2.09 2.08 1x42A1 GLU 228 HB3 -0.05 0.14 0.20 -0.04 1.99 2.24 1x42A1 GLU 228 HG2 0.05 0.05 -0.20 -0.04 2.34 2.21 1x42A1 GLU 228 HG3 0.03 -0.06 0.03 -0.04 2.34 2.30 1x42A1 LEU 229 H -0.06 0.41 -0.33 -0.55 8.37 7.85 1x42A1 LEU 229 HA 0.03 -0.01 0.56 -0.75 4.35 4.18 1x42A1 LEU 229 HB2 -0.07 0.11 0.09 -0.04 1.64 1.73 1x42A1 LEU 229 HB3 -0.00 -0.00 0.01 -0.04 1.64 1.60 1x42A1 LEU 229 HG -0.11 0.03 -0.03 -0.04 1.64 1.48 1x42A1 LEU 229 HD13 -0.19 -0.02 -0.13 -0.04 0.93 0.54 1x42A1 LEU 229 HD23 0.16 -0.02 -0.01 -0.04 0.89 0.98 1x42A1 ASN 230 H -0.00 0.43 -0.24 -0.55 8.53 8.18 1x42A1 ASN 230 HA 0.03 0.13 0.54 -0.75 4.76 4.70 1x42A1 ASN 230 HB2 0.06 0.02 0.15 -0.04 2.88 3.07 1x42A1 ASN 230 HB3 0.06 -0.12 0.09 -0.04 2.79 2.78 1x42A1 ASN 230 HD21 0.05 0.61 -0.01 -0.04 7.03 7.65 1x42A1 ASN 230 HD22 0.03 -0.08 -0.18 -0.04 7.74 7.47