============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. PHE 4 1.000 74.350 20.615 7.637 -99.200 -91.000 TRP 5 1.040 69.564 14.323 10.424 -99.200 -91.000 TRP6 5 1.020 70.597 12.322 9.724 -99.200 -91.000 TYR 10 0.840 62.957 20.143 1.912 -99.200 -91.000 PHE 11 1.000 68.039 23.573 -3.989 -99.200 -91.000 TRP 16 1.040 72.580 21.367 1.595 -99.200 -91.000 TRP6 16 1.020 74.680 20.292 1.650 -99.200 -91.000 TYR 22 0.840 80.469 26.387 -12.581 -99.200 -91.000 PHE 28 1.000 86.576 18.525 -12.261 -99.200 -91.000 TRP 32 1.040 80.248 21.851 -12.127 -99.200 -91.000 TRP6 32 1.020 80.700 19.583 -11.581 -99.200 -91.000 PHE 39 1.000 67.363 16.817 -3.398 -99.200 -91.000 TYR 54 0.840 79.281 13.063 -31.364 -99.200 -91.000 PHE 57 1.000 79.920 12.724 -22.632 -99.200 -91.000 TYR 62 0.840 72.563 19.574 -2.799 -99.200 -91.000 TYR 68 0.840 79.030 23.160 7.558 -99.200 -91.000 TYR 70 0.840 90.734 22.034 12.833 -99.200 -91.000 TYR 73 0.840 83.646 17.686 7.919 -99.200 -91.000 PHE 89 1.000 81.336 14.134 2.556 -99.200 -91.000 PHE 90 1.000 84.914 18.034 -3.387 -99.200 -91.000 TYR 92 0.840 87.678 23.792 -3.277 -99.200 -91.000 HIS 97 0.900 86.534 30.213 2.942 -99.200 -91.000 TRP 101 1.040 92.493 23.299 -3.304 -99.200 -91.000 TRP6 101 1.020 93.448 22.527 -5.286 -99.200 -91.000 PHE 108 1.000 83.353 5.574 -2.773 -99.200 -91.000 PHE 118 1.000 90.109 6.568 2.605 -99.200 -91.000 TYR 120 0.840 96.700 15.539 3.675 -99.200 -91.000 TYR 121 0.840 94.833 18.497 -3.869 -99.200 -91.000 HIS 128 0.900 99.202 15.128 0.978 -99.200 -91.000 PHE 136 1.000 82.264 -2.168 1.374 -99.200 -91.000 PHE 142 1.000 72.255 4.450 -0.796 -99.200 -91.000 HIS 143 0.900 79.041 -0.814 2.328 -99.200 -91.000 TYR 145 0.840 81.977 4.702 1.890 -99.200 -91.000 PHE 147 1.000 86.531 14.374 5.514 -99.200 -91.000 TRP 149 1.040 90.419 19.151 9.063 -99.200 -91.000 TRP6 149 1.020 89.042 20.847 8.160 -99.200 -91.000 TYR 153 0.840 93.217 13.159 14.720 -99.200 -91.000 TRP 156 1.040 90.077 9.870 4.758 -99.200 -91.000 TRP6 156 1.020 92.231 10.833 4.944 -99.200 -91.000 TYR 157 0.840 87.319 6.690 11.737 -99.200 -91.000 HIS 164 0.900 95.497 7.266 4.921 -99.200 -91.000 TRP 182 1.040 84.376 14.761 -11.280 -99.200 -91.000 TRP6 182 1.020 86.608 14.517 -11.994 -99.200 -91.000 TRP 190 1.040 93.189 9.436 -10.627 -99.200 -91.000 TRP6 190 1.020 91.782 11.338 -10.584 -99.200 -91.000 TYR 194 0.840 81.903 8.830 -19.816 -99.200 -91.000 TYR 201 0.840 70.779 8.362 -12.990 -99.200 -91.000 TYR 204 0.840 76.494 11.693 -2.920 -99.200 -91.000 TRP 206 1.040 72.601 8.954 6.551 -99.200 -91.000 TRP6 206 1.020 74.634 8.904 7.770 -99.200 -91.000 TYR 209 0.840 81.038 19.951 11.334 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1macA1 GLY 1 HA2 -0.02 -0.07 0.08 -0.51 4.01 3.49 1macA1 GLY 1 HA3 -0.03 -0.15 0.09 -0.51 4.01 3.41 1macA1 SER 2 H 0.00 0.02 0.09 -0.55 8.46 8.03 1macA1 SER 2 HA 0.02 0.11 0.65 -0.75 4.49 4.51 1macA1 SER 2 HB2 0.07 0.02 0.06 -0.04 3.95 4.06 1macA1 SER 2 HB3 0.04 -0.00 0.09 -0.04 3.93 4.01 1macA1 VAL 3 H 0.07 0.15 0.18 -0.55 8.24 8.09 1macA1 VAL 3 HA 0.04 0.37 1.22 -0.75 4.13 5.01 1macA1 VAL 3 HB 0.04 -0.05 0.13 -0.04 2.12 2.20 1macA1 VAL 3 HG13 0.11 -0.02 -0.39 -0.04 0.97 0.62 1macA1 VAL 3 HG23 -0.03 0.03 -0.15 -0.04 0.95 0.76 1macA1 PHE 4 H 0.35 0.79 0.36 -0.55 8.34 9.29 1macA1 PHE 4 HA 0.22 0.10 0.78 -0.75 4.62 4.97 1macA1 PHE 4 HB2 0.36 0.02 0.07 -0.04 3.15 3.56 1macA1 PHE 4 HB3 0.34 -0.02 0.26 -0.04 3.06 3.61 1macA1 PHE 4 HD2 0.11 0.00 0.00 -0.04 7.28 7.35 1macA1 PHE 4 HE2 0.23 -0.01 -0.04 -0.04 7.38 7.52 1macA1 PHE 4 HZ 0.44 -0.01 -0.04 -0.04 7.32 7.67 1macA1 TRP 5 H 0.18 0.25 0.12 -0.55 7.97 7.97 1macA1 TRP 5 HA -0.12 0.21 1.00 -0.75 4.62 4.96 1macA1 TRP 5 HB2 -0.08 0.02 -0.01 -0.04 3.23 3.12 1macA1 TRP 5 HB3 -0.05 -0.01 0.17 -0.04 3.23 3.31 1macA1 TRP 5 HD1 -0.04 -0.02 0.02 -0.04 7.22 7.13 1macA1 TRP 5 HE1 -0.06 -0.01 -0.05 -0.04 10.20 10.04 1macA1 TRP 5 HE3 -0.18 0.01 -0.06 -0.04 7.59 7.32 1macA1 TRP 5 HZ2 -0.20 0.02 -0.06 -0.04 7.44 7.16 1macA1 TRP 5 HZ3 -1.17 -0.04 -0.19 -0.04 7.13 5.69 1macA1 TRP 5 HH2 -1.07 0.00 -0.11 -0.04 7.19 5.97 1macA1 GLU 6 H -0.54 0.77 0.22 -0.55 8.60 8.51 1macA1 GLU 6 HA -0.46 0.16 0.94 -0.75 4.29 4.17 1macA1 GLU 6 HB2 -0.50 -0.00 -0.00 -0.04 2.09 1.54 1macA1 GLU 6 HB3 -0.24 0.04 0.15 -0.04 1.99 1.90 1macA1 GLU 6 HG2 -0.08 0.03 -0.04 -0.04 2.34 2.20 1macA1 GLU 6 HG3 -0.25 -0.05 -0.19 -0.04 2.34 1.81 1macA1 PRO 7 HA -0.55 0.19 0.67 -0.51 4.44 4.23 1macA1 PRO 7 HB2 -0.06 0.08 0.05 -0.04 2.28 2.31 1macA1 PRO 7 HB3 -0.22 0.03 0.05 -0.04 2.02 1.84 1macA1 PRO 7 HG2 -0.06 -0.06 0.02 -0.04 2.03 1.89 1macA1 PRO 7 HG3 -0.05 0.07 0.04 -0.04 2.03 2.05 1macA1 PRO 7 HD2 -0.24 -0.00 0.24 -0.04 3.68 3.65 1macA1 PRO 7 HD3 -0.56 0.37 0.18 -0.04 3.65 3.60 1macA1 LEU 8 H -0.21 -0.02 -0.22 -0.55 8.37 7.37 1macA1 LEU 8 HA -0.08 -0.06 0.20 -0.75 4.35 3.66 1macA1 LEU 8 HB2 -0.02 0.50 -0.31 -0.04 1.64 1.76 1macA1 LEU 8 HB3 0.02 -0.10 0.01 -0.04 1.64 1.52 1macA1 LEU 8 HG -0.18 -0.00 -0.35 -0.04 1.64 1.07 1macA1 LEU 8 HD13 -0.08 -0.01 -0.43 -0.04 0.93 0.37 1macA1 LEU 8 HD23 -0.42 -0.02 -0.11 -0.04 0.89 0.30 1macA1 SER 9 H -0.04 -0.03 -0.17 -0.55 8.46 7.68 1macA1 SER 9 HA 0.09 0.20 0.61 -0.75 4.49 4.64 1macA1 SER 9 HB2 0.25 -0.08 -0.02 -0.04 3.95 4.07 1macA1 SER 9 HB3 0.12 0.00 -0.01 -0.04 3.93 4.00 1macA1 TYR 10 H -0.26 0.13 0.00 -0.55 8.29 7.61 1macA1 TYR 10 HA -0.83 0.17 0.37 -0.75 4.56 3.51 1macA1 TYR 10 HB2 -0.20 -0.04 0.09 -0.04 3.06 2.87 1macA1 TYR 10 HB3 -0.15 0.14 -0.09 -0.04 2.98 2.84 1macA1 TYR 10 HD2 -0.09 -0.01 -0.19 -0.04 7.15 6.83 1macA1 TYR 10 HE2 -0.04 -0.00 -0.06 -0.04 6.85 6.71 1macA1 PHE 11 H -0.34 0.18 0.05 -0.55 8.34 7.68 1macA1 PHE 11 HA -0.24 0.04 0.42 -0.75 4.62 4.09 1macA1 PHE 11 HB2 0.13 0.05 0.02 -0.04 3.15 3.32 1macA1 PHE 11 HB3 0.01 0.01 0.14 -0.04 3.06 3.17 1macA1 PHE 11 HD2 0.26 -0.02 -0.07 -0.04 7.28 7.40 1macA1 PHE 11 HE2 0.11 0.01 -0.26 -0.04 7.38 7.20 1macA1 PHE 11 HZ 0.09 0.02 0.02 -0.04 7.32 7.41 1macA1 ASN 12 H -0.10 0.19 0.15 -0.55 8.53 8.22 1macA1 ASN 12 HA -0.34 0.26 0.95 -0.75 4.76 4.88 1macA1 ASN 12 HB2 -0.47 0.09 0.00 -0.04 2.88 2.46 1macA1 ASN 12 HB3 -0.04 -0.01 0.20 -0.04 2.79 2.90 1macA1 ASN 12 HD21 -0.02 0.02 -0.00 -0.04 7.03 6.99 1macA1 ASN 12 HD22 -0.08 0.16 0.08 -0.04 7.74 7.86 1macA1 PRO 13 HA -0.42 0.33 0.42 -0.51 4.44 4.26 1macA1 PRO 13 HB2 -0.14 0.03 0.01 -0.04 2.28 2.14 1macA1 PRO 13 HB3 -0.18 0.05 0.14 -0.04 2.02 1.99 1macA1 PRO 13 HG2 -0.17 0.04 0.07 -0.04 2.03 1.92 1macA1 PRO 13 HG3 -0.53 0.05 0.03 -0.04 2.03 1.53 1macA1 PRO 13 HD2 -0.24 0.09 0.22 -0.04 3.68 3.70 1macA1 PRO 13 HD3 -0.66 0.43 -0.11 -0.04 3.65 3.26 1macA1 SER 14 H -0.11 0.02 -0.45 -0.55 8.46 7.38 1macA1 SER 14 HA -0.06 0.15 0.52 -0.75 4.49 4.35 1macA1 SER 14 HB2 -0.04 0.03 0.06 -0.04 3.95 3.96 1macA1 SER 14 HB3 -0.04 -0.03 0.05 -0.04 3.93 3.87 1macA1 THR 15 H -0.02 0.21 -0.02 -0.55 8.28 7.90 1macA1 THR 15 HA -0.24 0.18 1.01 -0.75 4.39 4.59 1macA1 THR 15 HB 0.24 0.03 0.07 -0.04 4.32 4.62 1macA1 THR 15 HG23 -0.35 -0.01 0.05 -0.04 1.22 0.87 1macA1 TRP 16 H 0.08 0.44 0.17 -0.55 7.97 8.12 1macA1 TRP 16 HA -0.13 0.24 0.96 -0.75 4.62 4.94 1macA1 TRP 16 HB2 -0.02 -0.08 -0.09 -0.04 3.23 2.99 1macA1 TRP 16 HB3 -0.98 0.03 -0.07 -0.04 3.23 2.17 1macA1 TRP 16 HD1 0.06 -0.01 -0.07 -0.04 7.22 7.16 1macA1 TRP 16 HE1 0.29 -0.03 -0.07 -0.04 10.20 10.36 1macA1 TRP 16 HE3 -0.37 0.01 -0.39 -0.04 7.59 6.80 1macA1 TRP 16 HZ2 0.45 -0.03 -0.07 -0.04 7.44 7.76 1macA1 TRP 16 HZ3 0.07 0.09 -0.18 -0.04 7.13 7.08 1macA1 TRP 16 HH2 0.24 -0.02 -0.09 -0.04 7.19 7.29 1macA1 GLU 17 H -0.02 0.72 0.28 -0.55 8.60 9.04 1macA1 GLU 17 HA 0.28 0.12 0.85 -0.75 4.29 4.78 1macA1 GLU 17 HB2 0.07 -0.01 0.03 -0.04 2.09 2.14 1macA1 GLU 17 HB3 0.03 0.06 -0.16 -0.04 1.99 1.88 1macA1 GLU 17 HG2 -0.04 0.08 -0.03 -0.04 2.34 2.31 1macA1 GLU 17 HG3 -0.01 -0.06 -0.25 -0.04 2.34 1.97 1macA1 LYS 18 H 0.07 0.16 0.13 -0.55 8.42 8.22 1macA1 LYS 18 HA 0.03 0.15 0.94 -0.75 4.32 4.69 1macA1 LYS 18 HB2 -0.07 -0.05 0.18 -0.04 1.87 1.89 1macA1 LYS 18 HB3 -0.01 0.08 0.01 -0.04 1.79 1.83 1macA1 LYS 18 HG2 0.04 0.03 0.07 -0.04 1.46 1.56 1macA1 LYS 18 HG3 -0.26 -0.08 -0.04 -0.04 1.46 1.04 1macA1 LYS 18 HD2 -0.22 -0.08 0.09 -0.04 1.69 1.44 1macA1 LYS 18 HD3 -0.12 0.20 0.18 -0.04 1.68 1.91 1macA1 LYS 18 HE2 -0.56 -0.06 -0.04 -0.04 2.99 2.29 1macA1 LYS 18 HE3 -1.22 -0.06 0.01 -0.04 2.99 1.67 1macA1 ALA 19 H -0.11 0.43 0.20 -0.55 8.40 8.37 1macA1 ALA 19 HA 0.07 0.06 0.39 -0.75 4.34 4.11 1macA1 ALA 19 HB3 -0.41 -0.02 0.03 -0.04 1.41 0.97 1macA1 ASP 20 H 0.32 0.25 0.17 -0.55 8.40 8.60 1macA1 ASP 20 HA 0.17 0.14 0.37 -0.75 4.63 4.56 1macA1 ASP 20 HB2 0.09 0.11 -0.11 -0.04 2.71 2.76 1macA1 ASP 20 HB3 0.11 0.06 -0.01 -0.04 2.70 2.82 1macA1 GLY 21 H 0.13 0.21 0.32 -0.55 8.43 8.55 1macA1 GLY 21 HA2 0.10 -0.01 0.35 -0.51 4.01 3.94 1macA1 GLY 21 HA3 0.13 0.05 0.41 -0.51 4.01 4.09 1macA1 TYR 22 H 0.08 0.26 -0.07 -0.55 8.29 8.00 1macA1 TYR 22 HA -0.01 0.13 0.63 -0.75 4.56 4.57 1macA1 TYR 22 HB2 0.00 -0.03 0.14 -0.04 3.06 3.13 1macA1 TYR 22 HB3 0.04 0.16 -0.22 -0.04 2.98 2.91 1macA1 TYR 22 HD2 0.07 0.24 -0.24 -0.04 7.15 7.18 1macA1 TYR 22 HE2 0.08 -0.06 -0.11 -0.04 6.85 6.72 1macA1 SER 23 H 0.06 0.26 0.18 -0.55 8.46 8.42 1macA1 SER 23 HA -0.68 0.16 1.09 -0.75 4.49 4.31 1macA1 SER 23 HB2 -0.25 0.09 -0.06 -0.04 3.95 3.68 1macA1 SER 23 HB3 -0.12 0.00 0.07 -0.04 3.93 3.85 1macA1 ASN 24 H -0.64 0.19 0.14 -0.55 8.53 7.68 1macA1 ASN 24 HA -0.10 0.09 0.53 -0.75 4.76 4.53 1macA1 ASN 24 HB2 -1.10 -0.03 0.03 -0.04 2.88 1.74 1macA1 ASN 24 HB3 -0.69 0.04 -0.00 -0.04 2.79 2.09 1macA1 ASN 24 HD21 -0.31 0.00 -0.10 -0.04 7.03 6.58 1macA1 ASN 24 HD22 -1.74 -0.01 -0.08 -0.04 7.74 5.86 1macA1 GLY 25 H -0.17 -0.08 -0.38 -0.55 8.43 7.24 1macA1 GLY 25 HA2 -0.04 0.09 0.24 -0.51 4.01 3.79 1macA1 GLY 25 HA3 -0.04 0.06 0.25 -0.51 4.01 3.77 1macA1 GLY 26 H 0.01 0.09 0.11 -0.55 8.43 8.09 1macA1 GLY 26 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 1macA1 GLY 26 HA3 0.06 0.07 0.46 -0.51 4.01 4.08 1macA1 VAL 27 H 0.08 0.14 0.13 -0.55 8.24 8.03 1macA1 VAL 27 HA 0.06 0.24 0.42 -0.75 4.13 4.10 1macA1 VAL 27 HB 0.15 -0.00 0.02 -0.04 2.12 2.25 1macA1 VAL 27 HG13 0.07 0.01 0.04 -0.04 0.97 1.05 1macA1 VAL 27 HG23 0.08 -0.02 -0.21 -0.04 0.95 0.76 1macA1 PHE 28 H 0.22 0.24 -0.51 -0.55 8.34 7.73 1macA1 PHE 28 HA -0.01 0.06 0.39 -0.75 4.62 4.31 1macA1 PHE 28 HB2 -0.30 0.15 -0.04 -0.04 3.15 2.92 1macA1 PHE 28 HB3 -0.46 -0.05 -0.08 -0.04 3.06 2.42 1macA1 PHE 28 HD2 -0.58 0.06 -0.09 -0.04 7.28 6.63 1macA1 PHE 28 HE2 -0.92 0.00 -0.15 -0.04 7.38 6.27 1macA1 PHE 28 HZ -0.68 0.01 -0.16 -0.04 7.32 6.45 1macA1 ASN 29 H 0.06 0.57 0.26 -0.55 8.53 8.88 1macA1 ASN 29 HA -0.01 0.11 0.54 -0.75 4.76 4.65 1macA1 ASN 29 HB2 -0.01 0.02 -0.10 -0.04 2.88 2.75 1macA1 ASN 29 HB3 -0.09 -0.00 0.07 -0.04 2.79 2.72 1macA1 ASN 29 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.92 1macA1 ASN 29 HD22 -0.07 0.06 -0.14 -0.04 7.74 7.55 1macA1 CYS 30 H -0.13 0.27 -0.22 -0.55 8.50 7.87 1macA1 CYS 30 HA -0.01 0.19 0.68 -0.75 4.58 4.69 1macA1 CYS 30 HB2 -0.04 0.05 -0.09 -0.04 2.97 2.85 1macA1 CYS 30 HB3 0.01 0.11 -0.21 -0.04 2.97 2.84 1macA1 THR 31 H -0.09 0.56 0.35 -0.55 8.28 8.55 1macA1 THR 31 HA -0.38 0.17 0.83 -0.75 4.39 4.26 1macA1 THR 31 HB -0.05 -0.02 0.05 -0.04 4.32 4.26 1macA1 THR 31 HG23 -0.03 0.00 -0.27 -0.04 1.22 0.88 1macA1 TRP 32 H -0.50 0.79 0.31 -0.55 7.97 8.02 1macA1 TRP 32 HA -0.07 0.11 0.36 -0.75 4.62 4.26 1macA1 TRP 32 HB2 -0.37 -0.12 -0.09 -0.04 3.23 2.60 1macA1 TRP 32 HB3 -0.14 0.08 -0.25 -0.04 3.23 2.88 1macA1 TRP 32 HD1 -1.94 -0.01 -0.18 -0.04 7.22 5.05 1macA1 TRP 32 HE1 -0.53 0.00 -0.13 -0.04 10.20 9.50 1macA1 TRP 32 HE3 -0.01 0.04 -0.53 -0.04 7.59 7.04 1macA1 TRP 32 HZ2 -0.57 0.00 -0.14 -0.04 7.44 6.70 1macA1 TRP 32 HZ3 0.18 0.12 -0.17 -0.04 7.13 7.21 1macA1 TRP 32 HH2 0.08 -0.01 -0.24 -0.04 7.19 6.97 1macA1 ARG 33 H 0.22 0.65 0.40 -0.55 8.46 9.18 1macA1 ARG 33 HA 0.11 0.01 1.16 -0.75 4.34 4.87 1macA1 ARG 33 HB2 0.08 0.04 0.10 -0.04 1.90 2.09 1macA1 ARG 33 HB3 0.07 -0.11 0.07 -0.04 1.80 1.79 1macA1 ARG 33 HG2 0.07 0.12 0.01 -0.04 1.67 1.83 1macA1 ARG 33 HG3 0.05 -0.00 -0.02 -0.04 1.67 1.65 1macA1 ARG 33 HD2 0.07 -0.08 0.03 -0.04 3.22 3.19 1macA1 ARG 33 HD3 0.05 0.05 -0.84 -0.04 3.22 2.44 1macA1 ALA 34 H 0.08 0.11 0.25 -0.55 8.40 8.29 1macA1 ALA 34 HA 0.03 0.16 0.45 -0.75 4.34 4.22 1macA1 ALA 34 HB3 0.03 0.03 0.11 -0.04 1.41 1.53 1macA1 ASN 35 H 0.05 0.00 -0.32 -0.55 8.53 7.72 1macA1 ASN 35 HA 0.03 0.18 0.42 -0.75 4.76 4.64 1macA1 ASN 35 HB2 0.05 -0.06 0.03 -0.04 2.88 2.86 1macA1 ASN 35 HB3 0.04 0.05 0.05 -0.04 2.79 2.90 1macA1 ASN 35 HD21 0.04 0.01 0.01 -0.04 7.03 7.04 1macA1 ASN 35 HD22 0.04 0.00 0.01 -0.04 7.74 7.75 1macA1 ASN 36 H 0.06 0.48 -0.53 -0.55 8.53 7.99 1macA1 ASN 36 HA 0.07 0.16 0.77 -0.75 4.76 5.00 1macA1 ASN 36 HB2 0.11 0.14 0.12 -0.04 2.88 3.20 1macA1 ASN 36 HB3 0.10 -0.01 0.20 -0.04 2.79 3.05 1macA1 ASN 36 HD21 0.06 -0.22 -0.08 -0.04 7.03 6.76 1macA1 ASN 36 HD22 0.10 0.28 -0.00 -0.04 7.74 8.07 1macA1 VAL 37 H -0.00 0.39 -0.30 -0.55 8.24 7.77 1macA1 VAL 37 HA -0.13 0.12 0.91 -0.75 4.13 4.29 1macA1 VAL 37 HB -0.08 0.05 0.22 -0.04 2.12 2.27 1macA1 VAL 37 HG13 -0.30 -0.02 -0.15 -0.04 0.97 0.46 1macA1 VAL 37 HG23 0.01 -0.02 0.00 -0.04 0.95 0.90 1macA1 ASN 38 H -0.24 0.81 0.26 -0.55 8.53 8.81 1macA1 ASN 38 HA -0.06 0.20 1.02 -0.75 4.76 5.16 1macA1 ASN 38 HB2 -0.10 0.05 -0.04 -0.04 2.88 2.75 1macA1 ASN 38 HB3 -0.04 -0.03 0.00 -0.04 2.79 2.68 1macA1 ASN 38 HD21 0.05 0.11 -0.11 -0.04 7.03 7.03 1macA1 ASN 38 HD22 0.02 -0.01 -0.18 -0.04 7.74 7.53 1macA1 PHE 39 H 0.12 0.22 0.16 -0.55 8.34 8.28 1macA1 PHE 39 HA -0.04 0.44 0.98 -0.75 4.62 5.24 1macA1 PHE 39 HB2 0.04 -0.07 0.08 -0.04 3.15 3.15 1macA1 PHE 39 HB3 0.01 0.20 -0.06 -0.04 3.06 3.17 1macA1 PHE 39 HD2 -0.03 0.17 -0.31 -0.04 7.28 7.07 1macA1 PHE 39 HE2 -0.16 -0.00 -0.24 -0.04 7.38 6.93 1macA1 PHE 39 HZ -0.15 -0.05 -0.25 -0.04 7.32 6.84 1macA1 THR 40 H 0.03 0.58 0.27 -0.55 8.28 8.61 1macA1 THR 40 HA 0.02 0.15 0.69 -0.75 4.39 4.48 1macA1 THR 40 HB 0.00 -0.08 0.11 -0.04 4.32 4.31 1macA1 THR 40 HG23 -0.03 0.06 -0.06 -0.04 1.22 1.14 1macA1 ASN 41 H 0.02 0.15 0.16 -0.55 8.53 8.32 1macA1 ASN 41 HA 0.04 0.17 0.39 -0.75 4.76 4.60 1macA1 ASN 41 HB2 0.02 0.03 0.10 -0.04 2.88 2.98 1macA1 ASN 41 HB3 0.02 0.02 0.12 -0.04 2.79 2.91 1macA1 ASN 41 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 1macA1 ASN 41 HD22 0.01 0.02 0.04 -0.04 7.74 7.76 1macA1 ASP 42 H 0.02 -0.02 -0.35 -0.55 8.40 7.51 1macA1 ASP 42 HA 0.02 0.27 0.96 -0.75 4.63 5.13 1macA1 ASP 42 HB2 0.00 0.05 0.15 -0.04 2.71 2.87 1macA1 ASP 42 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.65 1macA1 GLY 43 H 0.06 0.33 -0.51 -0.55 8.43 7.76 1macA1 GLY 43 HA2 0.11 0.14 0.32 -0.51 4.01 4.06 1macA1 GLY 43 HA3 0.06 0.02 0.26 -0.51 4.01 3.84 1macA1 LYS 44 H 0.06 -0.10 0.07 -0.55 8.42 7.89 1macA1 LYS 44 HA 0.01 0.44 0.99 -0.75 4.32 5.00 1macA1 LYS 44 HB2 0.02 -0.19 -0.07 -0.04 1.87 1.59 1macA1 LYS 44 HB3 0.06 0.03 -0.11 -0.04 1.79 1.73 1macA1 LYS 44 HG2 -0.13 -0.01 -0.28 -0.04 1.46 1.01 1macA1 LYS 44 HG3 -0.09 0.23 -0.35 -0.04 1.46 1.21 1macA1 LYS 44 HD2 0.07 -0.06 -0.15 -0.04 1.69 1.52 1macA1 LYS 44 HD3 -0.80 -0.03 -0.15 -0.04 1.68 0.66 1macA1 LYS 44 HE2 -0.14 0.19 -0.18 -0.04 2.99 2.82 1macA1 LYS 44 HE3 -0.04 -0.16 -0.22 -0.04 2.99 2.53 1macA1 LEU 45 H -0.02 0.66 0.32 -0.55 8.37 8.79 1macA1 LEU 45 HA -0.72 0.14 0.67 -0.75 4.35 3.68 1macA1 LEU 45 HB2 -0.21 0.08 0.14 -0.04 1.64 1.60 1macA1 LEU 45 HB3 -0.06 -0.15 0.12 -0.04 1.64 1.51 1macA1 LEU 45 HG -0.78 -0.03 -0.07 -0.04 1.64 0.72 1macA1 LEU 45 HD13 -0.64 -0.02 -0.12 -0.04 0.93 0.11 1macA1 LEU 45 HD23 -1.28 0.01 -0.10 -0.04 0.89 -0.52 1macA1 LYS 46 H -0.41 1.04 0.26 -0.55 8.42 8.75 1macA1 LYS 46 HA -0.02 0.16 0.78 -0.75 4.32 4.48 1macA1 LYS 46 HB2 -0.13 -0.03 -0.21 -0.04 1.87 1.46 1macA1 LYS 46 HB3 -0.13 -0.07 -0.04 -0.04 1.79 1.51 1macA1 LYS 46 HG2 -0.14 0.07 -0.17 -0.04 1.46 1.18 1macA1 LYS 46 HG3 -0.12 -0.01 -0.11 -0.04 1.46 1.18 1macA1 LYS 46 HD2 -0.19 -0.05 -0.15 -0.04 1.69 1.26 1macA1 LYS 46 HD3 -0.28 -0.00 -0.16 -0.04 1.68 1.19 1macA1 LYS 46 HE2 -1.22 0.01 -0.13 -0.04 2.99 1.60 1macA1 LYS 46 HE3 -0.57 0.02 -0.13 -0.04 2.99 2.27 1macA1 LEU 47 H 0.10 0.53 0.18 -0.55 8.37 8.64 1macA1 LEU 47 HA 0.02 0.19 0.81 -0.75 4.35 4.61 1macA1 LEU 47 HB2 0.23 0.01 0.13 -0.04 1.64 1.96 1macA1 LEU 47 HB3 0.15 -0.03 0.01 -0.04 1.64 1.72 1macA1 LEU 47 HG 0.03 0.01 -0.16 -0.04 1.64 1.48 1macA1 LEU 47 HD13 0.04 0.01 -0.28 -0.04 0.93 0.67 1macA1 LEU 47 HD23 -0.15 0.00 -0.17 -0.04 0.89 0.53 1macA1 GLY 48 H 0.11 0.57 0.28 -0.55 8.43 8.84 1macA1 GLY 48 HA2 0.12 0.31 1.20 -0.51 4.01 5.12 1macA1 GLY 48 HA3 0.22 -0.00 0.27 -0.51 4.01 3.98 1macA1 LEU 49 H -0.17 0.78 0.33 -0.55 8.37 8.77 1macA1 LEU 49 HA 0.04 0.31 1.01 -0.75 4.35 4.96 1macA1 LEU 49 HB2 -0.01 -0.06 -0.08 -0.04 1.64 1.44 1macA1 LEU 49 HB3 -0.09 -0.05 0.16 -0.04 1.64 1.62 1macA1 LEU 49 HG -0.01 0.04 -0.18 -0.04 1.64 1.45 1macA1 LEU 49 HD13 0.04 0.05 -0.09 -0.04 0.93 0.89 1macA1 LEU 49 HD23 -0.29 -0.04 -0.22 -0.04 0.89 0.30 1macA1 THR 50 H 0.05 0.81 0.41 -0.55 8.28 9.01 1macA1 THR 50 HA 0.02 0.17 1.00 -0.75 4.39 4.82 1macA1 THR 50 HB 0.00 -0.03 -0.01 -0.04 4.32 4.24 1macA1 THR 50 HG23 0.00 0.01 -0.25 -0.04 1.22 0.94 1macA1 SER 51 H -0.02 0.24 0.06 -0.55 8.46 8.19 1macA1 SER 51 HA -0.29 0.19 1.19 -0.75 4.49 4.83 1macA1 SER 51 HB2 -0.16 -0.03 -0.01 -0.04 3.95 3.71 1macA1 SER 51 HB3 -0.21 -0.03 0.21 -0.04 3.93 3.86 1macA1 SER 52 H -0.12 0.16 0.04 -0.55 8.46 7.99 1macA1 SER 52 HA -0.04 0.20 0.69 -0.75 4.49 4.58 1macA1 SER 52 HB2 -0.03 -0.01 0.03 -0.04 3.95 3.90 1macA1 SER 52 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 1macA1 ALA 53 H -0.17 0.41 -0.31 -0.55 8.40 7.79 1macA1 ALA 53 HA -0.04 0.11 0.52 -0.75 4.34 4.18 1macA1 ALA 53 HB3 -0.08 -0.00 -0.08 -0.04 1.41 1.20 1macA1 TYR 54 H 0.07 0.13 0.07 -0.55 8.29 8.01 1macA1 TYR 54 HA -0.09 0.13 0.36 -0.75 4.56 4.20 1macA1 TYR 54 HB2 -0.04 0.05 0.11 -0.04 3.06 3.14 1macA1 TYR 54 HB3 -0.04 -0.03 0.16 -0.04 2.98 3.03 1macA1 TYR 54 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.04 1macA1 TYR 54 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 1macA1 ASN 55 H -0.94 0.07 -0.07 -0.55 8.53 7.04 1macA1 ASN 55 HA -0.40 0.44 1.19 -0.75 4.76 5.23 1macA1 ASN 55 HB2 -0.10 0.02 0.17 -0.04 2.88 2.92 1macA1 ASN 55 HB3 -0.67 0.01 -0.02 -0.04 2.79 2.07 1macA1 ASN 55 HD21 -0.12 -0.01 -0.01 -0.04 7.03 6.85 1macA1 ASN 55 HD22 -0.11 0.02 0.02 -0.04 7.74 7.63 1macA1 LYS 56 H -0.40 0.35 -0.73 -0.55 8.42 7.09 1macA1 LYS 56 HA -0.09 0.17 0.88 -0.75 4.32 4.53 1macA1 LYS 56 HB2 -0.16 -0.08 -0.05 -0.04 1.87 1.54 1macA1 LYS 56 HB3 -0.09 0.01 -0.03 -0.04 1.79 1.63 1macA1 LYS 56 HG2 -0.06 0.04 -0.08 -0.04 1.46 1.32 1macA1 LYS 56 HG3 -0.13 0.02 -0.43 -0.04 1.46 0.88 1macA1 LYS 56 HD2 -0.09 -0.05 -0.11 -0.04 1.69 1.40 1macA1 LYS 56 HD3 -0.05 0.05 -0.08 -0.04 1.68 1.56 1macA1 LYS 56 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.89 1macA1 LYS 56 HE3 -0.08 0.08 -0.11 -0.04 2.99 2.84 1macA1 PHE 57 H 0.12 0.19 0.17 -0.55 8.34 8.26 1macA1 PHE 57 HA -0.01 0.29 1.29 -0.75 4.62 5.43 1macA1 PHE 57 HB2 -0.03 0.16 0.23 -0.04 3.15 3.47 1macA1 PHE 57 HB3 -0.02 -0.02 -0.08 -0.04 3.06 2.90 1macA1 PHE 57 HD2 0.05 0.05 -0.17 -0.04 7.28 7.16 1macA1 PHE 57 HE2 0.07 0.06 -0.13 -0.04 7.38 7.34 1macA1 PHE 57 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.19 1macA1 ASP 58 H 0.05 0.88 0.36 -0.55 8.40 9.14 1macA1 ASP 58 HA 0.02 0.12 0.95 -0.75 4.63 4.97 1macA1 ASP 58 HB2 0.03 -0.06 0.08 -0.04 2.71 2.72 1macA1 ASP 58 HB3 0.05 0.07 0.07 -0.04 2.70 2.84 1macA1 CYS 59 H 0.04 0.52 0.27 -0.55 8.50 8.78 1macA1 CYS 59 HA 0.14 0.28 1.00 -0.75 4.58 5.25 1macA1 CYS 59 HB2 0.28 0.36 0.31 -0.04 2.97 3.88 1macA1 CYS 59 HB3 0.07 -0.05 -0.10 -0.04 2.97 2.84 1macA1 ALA 60 H 0.51 0.40 0.25 -0.55 8.40 9.02 1macA1 ALA 60 HA 0.35 0.09 1.03 -0.75 4.34 5.05 1macA1 ALA 60 HB3 0.13 0.03 -0.08 -0.04 1.41 1.45 1macA1 GLU 61 H -0.12 0.28 0.20 -0.55 8.60 8.41 1macA1 GLU 61 HA -0.18 0.35 1.07 -0.75 4.29 4.77 1macA1 GLU 61 HB2 -1.61 -0.01 -0.14 -0.04 2.09 0.29 1macA1 GLU 61 HB3 -1.64 -0.08 0.01 -0.04 1.99 0.23 1macA1 GLU 61 HG2 -0.44 -0.02 -0.30 -0.04 2.34 1.54 1macA1 GLU 61 HG3 -0.31 0.12 -0.10 -0.04 2.34 2.01 1macA1 TYR 62 H -0.02 0.84 0.41 -0.55 8.29 8.96 1macA1 TYR 62 HA -0.03 0.17 1.03 -0.75 4.56 4.97 1macA1 TYR 62 HB2 -0.15 -0.03 -0.04 -0.04 3.06 2.81 1macA1 TYR 62 HB3 -0.14 -0.04 0.12 -0.04 2.98 2.87 1macA1 TYR 62 HD2 -0.28 -0.01 -0.11 -0.04 7.15 6.70 1macA1 TYR 62 HE2 -0.76 -0.02 -0.16 -0.04 6.85 5.88 1macA1 ARG 63 H -0.06 0.65 0.37 -0.55 8.46 8.87 1macA1 ARG 63 HA 0.22 0.28 1.12 -0.75 4.34 5.21 1macA1 ARG 63 HB2 -0.08 0.07 0.10 -0.04 1.90 1.94 1macA1 ARG 63 HB3 -0.12 -0.12 -0.27 -0.04 1.80 1.25 1macA1 ARG 63 HG2 -0.07 0.12 -0.31 -0.04 1.67 1.36 1macA1 ARG 63 HG3 -0.08 -0.01 -0.13 -0.04 1.67 1.41 1macA1 ARG 63 HD2 -0.12 -0.15 -0.16 -0.04 3.22 2.74 1macA1 ARG 63 HD3 -0.07 0.04 -0.13 -0.04 3.22 3.02 1macA1 SER 64 H -0.11 0.55 0.36 -0.55 8.46 8.72 1macA1 SER 64 HA -0.97 0.17 0.58 -0.75 4.49 3.51 1macA1 SER 64 HB2 -0.66 -0.01 0.24 -0.04 3.95 3.48 1macA1 SER 64 HB3 -0.63 -0.01 0.27 -0.04 3.93 3.53 1macA1 THR 65 H -0.48 0.48 0.24 -0.55 8.28 7.97 1macA1 THR 65 HA -0.15 0.13 0.72 -0.75 4.39 4.34 1macA1 THR 65 HB -0.13 -0.03 0.02 -0.04 4.32 4.15 1macA1 THR 65 HG23 -0.11 -0.00 -0.36 -0.04 1.22 0.71 1macA1 ASN 66 H -0.28 -0.01 0.07 -0.55 8.53 7.76 1macA1 ASN 66 HA -0.23 0.21 0.72 -0.75 4.76 4.70 1macA1 ASN 66 HB2 -0.45 -0.03 0.01 -0.04 2.88 2.37 1macA1 ASN 66 HB3 -0.48 -0.01 0.14 -0.04 2.79 2.40 1macA1 ASN 66 HD21 -0.21 0.16 0.08 -0.04 7.03 7.02 1macA1 ASN 66 HD22 -0.32 -0.05 0.13 -0.04 7.74 7.47 1macA1 ILE 67 H -0.41 0.17 0.13 -0.55 8.25 7.59 1macA1 ILE 67 HA -0.04 0.30 0.87 -0.75 4.18 4.55 1macA1 ILE 67 HB -0.07 -0.01 -0.19 -0.04 1.89 1.58 1macA1 ILE 67 HG12 -0.28 -0.03 -0.03 -0.04 1.49 1.11 1macA1 ILE 67 HG13 -0.25 -0.01 -0.26 -0.04 1.21 0.65 1macA1 ILE 67 HG23 -0.18 0.01 -0.34 -0.04 0.93 0.38 1macA1 ILE 67 HD13 -0.40 0.00 -0.15 -0.04 0.88 0.30 1macA1 TYR 68 H 0.15 0.54 0.31 -0.55 8.29 8.75 1macA1 TYR 68 HA -0.20 0.12 0.89 -0.75 4.56 4.61 1macA1 TYR 68 HB2 -0.02 0.04 0.02 -0.04 3.06 3.06 1macA1 TYR 68 HB3 -0.86 0.03 0.02 -0.04 2.98 2.12 1macA1 TYR 68 HD2 -0.44 0.07 -0.08 -0.04 7.15 6.66 1macA1 TYR 68 HE2 -0.40 -0.01 -0.11 -0.04 6.85 6.28 1macA1 GLY 69 H -0.02 0.11 0.06 -0.55 8.43 8.03 1macA1 GLY 69 HA2 -0.25 0.18 0.75 -0.51 4.01 4.18 1macA1 GLY 69 HA3 -0.26 -0.03 0.36 -0.51 4.01 3.56 1macA1 TYR 70 H -0.58 0.05 0.12 -0.55 8.29 7.33 1macA1 TYR 70 HA -0.62 0.20 0.51 -0.75 4.56 3.89 1macA1 TYR 70 HB2 -0.21 -0.19 0.14 -0.04 3.06 2.76 1macA1 TYR 70 HB3 -0.27 0.14 0.25 -0.04 2.98 3.06 1macA1 TYR 70 HD2 -0.95 0.07 -0.11 -0.04 7.15 6.11 1macA1 TYR 70 HE2 -0.28 0.10 -0.11 -0.04 6.85 6.52 1macA1 GLY 71 H 0.30 0.48 0.35 -0.55 8.43 9.02 1macA1 GLY 71 HA2 0.09 0.13 0.28 -0.51 4.01 3.99 1macA1 GLY 71 HA3 0.09 0.23 0.84 -0.51 4.01 4.67 1macA1 LEU 72 H -0.08 0.59 0.27 -0.55 8.37 8.61 1macA1 LEU 72 HA 0.25 0.16 0.99 -0.75 4.35 4.99 1macA1 LEU 72 HB2 0.05 0.03 0.06 -0.04 1.64 1.74 1macA1 LEU 72 HB3 -0.01 -0.02 0.17 -0.04 1.64 1.73 1macA1 LEU 72 HG 0.09 0.02 -0.23 -0.04 1.64 1.48 1macA1 LEU 72 HD13 0.09 0.01 -0.13 -0.04 0.93 0.86 1macA1 LEU 72 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1macA1 TYR 73 H 0.29 0.59 0.40 -0.55 8.29 9.02 1macA1 TYR 73 HA 0.24 0.27 1.16 -0.75 4.56 5.48 1macA1 TYR 73 HB2 -0.75 -0.06 0.25 -0.04 3.06 2.46 1macA1 TYR 73 HB3 0.17 -0.00 0.02 -0.04 2.98 3.12 1macA1 TYR 73 HD2 0.33 0.04 -0.07 -0.04 7.15 7.42 1macA1 TYR 73 HE2 0.44 0.02 -0.13 -0.04 6.85 7.15 1macA1 GLU 74 H 0.24 0.56 0.36 -0.55 8.60 9.21 1macA1 GLU 74 HA 0.08 0.31 1.24 -0.75 4.29 5.17 1macA1 GLU 74 HB2 0.54 -0.04 -0.08 -0.04 2.09 2.47 1macA1 GLU 74 HB3 0.23 -0.02 -0.03 -0.04 1.99 2.13 1macA1 GLU 74 HG2 0.14 0.00 -0.36 -0.04 2.34 2.08 1macA1 GLU 74 HG3 0.19 0.06 -0.22 -0.04 2.34 2.32 1macA1 VAL 75 H -0.11 0.59 0.43 -0.55 8.24 8.60 1macA1 VAL 75 HA -0.34 0.26 1.06 -0.75 4.13 4.36 1macA1 VAL 75 HB -0.87 0.00 -0.16 -0.04 2.12 1.06 1macA1 VAL 75 HG13 -0.30 0.02 -0.01 -0.04 0.97 0.64 1macA1 VAL 75 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.84 1macA1 SER 76 H -0.87 0.53 0.35 -0.55 8.46 7.92 1macA1 SER 76 HA -0.34 0.36 1.08 -0.75 4.49 4.84 1macA1 SER 76 HB2 -1.58 0.01 -0.00 -0.04 3.95 2.33 1macA1 SER 76 HB3 -1.74 -0.12 0.28 -0.04 3.93 2.32 1macA1 MET 77 H 0.13 0.49 0.36 -0.55 8.47 8.91 1macA1 MET 77 HA 0.10 0.14 1.01 -0.75 4.52 5.02 1macA1 MET 77 HB2 -0.60 0.05 0.11 -0.04 2.15 1.67 1macA1 MET 77 HB3 -0.13 -0.03 -0.13 -0.04 2.03 1.69 1macA1 MET 77 HG2 0.20 -0.04 -0.09 -0.04 2.63 2.66 1macA1 MET 77 HG3 -0.15 0.04 -0.32 -0.04 2.56 2.10 1macA1 MET 77 HE3 -0.25 -0.01 -0.25 -0.04 2.10 1.56 1macA1 LYS 78 H -0.47 0.68 0.27 -0.55 8.42 8.34 1macA1 LYS 78 HA -0.43 0.35 0.84 -0.75 4.32 4.33 1macA1 LYS 78 HB2 -1.67 -0.06 -0.31 -0.04 1.87 -0.21 1macA1 LYS 78 HB3 -0.91 -0.09 0.15 -0.04 1.79 0.91 1macA1 LYS 78 HG2 -0.40 -0.09 -0.07 -0.04 1.46 0.86 1macA1 LYS 78 HG3 -0.38 0.18 -0.14 -0.04 1.46 1.07 1macA1 LYS 78 HD2 -0.33 0.05 -0.48 -0.04 1.69 0.89 1macA1 LYS 78 HD3 -0.92 -0.16 -0.29 -0.04 1.68 0.27 1macA1 LYS 78 HE2 -0.15 0.19 -0.10 -0.04 2.99 2.88 1macA1 LYS 78 HE3 -0.13 -0.03 -0.15 -0.04 2.99 2.64 1macA1 PRO 79 HA -0.30 -0.04 0.47 -0.51 4.44 4.05 1macA1 PRO 79 HB2 -0.32 0.15 -0.17 -0.04 2.28 1.90 1macA1 PRO 79 HB3 -0.56 -0.03 0.05 -0.04 2.02 1.45 1macA1 PRO 79 HG2 -0.53 -0.05 -0.16 -0.04 2.03 1.24 1macA1 PRO 79 HG3 -2.02 0.02 -0.03 -0.04 2.03 -0.05 1macA1 PRO 79 HD2 -0.42 0.43 0.09 -0.04 3.68 3.75 1macA1 PRO 79 HD3 -0.72 0.11 -0.04 -0.04 3.65 2.96 1macA1 ALA 80 H -0.13 -0.00 0.12 -0.55 8.40 7.84 1macA1 ALA 80 HA -0.10 0.22 0.70 -0.75 4.34 4.41 1macA1 ALA 80 HB3 -0.07 0.05 -0.11 -0.04 1.41 1.23 1macA1 LYS 81 H -0.07 0.21 0.17 -0.55 8.42 8.18 1macA1 LYS 81 HA -0.09 0.19 1.07 -0.75 4.32 4.72 1macA1 LYS 81 HB2 -0.07 0.03 0.09 -0.04 1.87 1.87 1macA1 LYS 81 HB3 -0.05 -0.01 0.13 -0.04 1.79 1.82 1macA1 LYS 81 HG2 -0.07 0.23 0.09 -0.04 1.46 1.67 1macA1 LYS 81 HG3 -0.06 -0.12 0.03 -0.04 1.46 1.27 1macA1 LYS 81 HD2 -0.04 0.02 -0.02 -0.04 1.69 1.61 1macA1 LYS 81 HD3 -0.04 0.02 -0.06 -0.04 1.68 1.55 1macA1 LYS 81 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 1macA1 LYS 81 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 1macA1 ASN 82 H -0.10 0.40 0.12 -0.55 8.53 8.40 1macA1 ASN 82 HA -0.05 0.04 0.32 -0.75 4.76 4.31 1macA1 ASN 82 HB2 -0.03 0.20 -0.20 -0.04 2.88 2.81 1macA1 ASN 82 HB3 -0.04 -0.04 -0.26 -0.04 2.79 2.41 1macA1 ASN 82 HD21 0.02 -0.18 0.09 -0.04 7.03 6.93 1macA1 ASN 82 HD22 0.15 0.46 -0.00 -0.04 7.74 8.31 1macA1 THR 83 H -0.03 0.11 0.11 -0.55 8.28 7.92 1macA1 THR 83 HA -0.11 0.05 0.54 -0.75 4.39 4.11 1macA1 THR 83 HB -0.06 -0.00 0.13 -0.04 4.32 4.34 1macA1 THR 83 HG23 -0.05 -0.02 0.13 -0.04 1.22 1.25 1macA1 GLY 84 H -0.18 0.56 0.24 -0.55 8.43 8.51 1macA1 GLY 84 HA2 -0.20 0.19 0.12 -0.51 4.01 3.61 1macA1 GLY 84 HA3 -0.05 -0.05 0.08 -0.51 4.01 3.48 1macA1 ILE 85 H -0.31 0.19 -0.16 -0.55 8.25 7.42 1macA1 ILE 85 HA -0.65 0.29 1.19 -0.75 4.18 4.25 1macA1 ILE 85 HB -0.42 0.05 -0.09 -0.04 1.89 1.39 1macA1 ILE 85 HG12 -0.21 0.08 -0.30 -0.04 1.49 1.01 1macA1 ILE 85 HG13 -0.28 -0.10 -0.22 -0.04 1.21 0.57 1macA1 ILE 85 HG23 -0.50 0.03 -0.39 -0.04 0.93 0.03 1macA1 ILE 85 HD13 -0.17 -0.00 -0.35 -0.04 0.88 0.32 1macA1 VAL 86 H -1.05 0.59 0.32 -0.55 8.24 7.56 1macA1 VAL 86 HA -0.44 0.30 1.00 -0.75 4.13 4.24 1macA1 VAL 86 HB -1.35 -0.04 -0.04 -0.04 2.12 0.65 1macA1 VAL 86 HG13 -0.05 0.00 -0.22 -0.04 0.97 0.67 1macA1 VAL 86 HG23 -1.20 -0.00 -0.24 -0.04 0.95 -0.53 1macA1 SER 87 H -0.05 0.53 0.30 -0.55 8.46 8.70 1macA1 SER 87 HA 0.13 0.20 0.92 -0.75 4.49 4.98 1macA1 SER 87 HB2 0.03 0.07 0.24 -0.04 3.95 4.24 1macA1 SER 87 HB3 0.05 0.05 0.08 -0.04 3.93 4.06 1macA1 SER 88 H 0.41 0.48 0.31 -0.55 8.46 9.10 1macA1 SER 88 HA 0.41 0.32 1.15 -0.75 4.49 5.62 1macA1 SER 88 HB2 0.39 0.03 0.00 -0.04 3.95 4.34 1macA1 SER 88 HB3 0.34 -0.10 -0.33 -0.04 3.93 3.80 1macA1 PHE 89 H 0.58 0.57 0.34 -0.55 8.34 9.28 1macA1 PHE 89 HA 0.38 0.24 0.96 -0.75 4.62 5.45 1macA1 PHE 89 HB2 0.44 0.01 -0.03 -0.04 3.15 3.52 1macA1 PHE 89 HB3 0.42 -0.05 0.12 -0.04 3.06 3.51 1macA1 PHE 89 HD2 0.37 -0.03 -0.10 -0.04 7.28 7.48 1macA1 PHE 89 HE2 0.08 -0.03 -0.13 -0.04 7.38 7.27 1macA1 PHE 89 HZ 0.32 -0.02 -0.13 -0.04 7.32 7.45 1macA1 PHE 90 H -0.33 0.81 0.42 -0.55 8.34 8.69 1macA1 PHE 90 HA 0.06 0.13 0.80 -0.75 4.62 4.86 1macA1 PHE 90 HB2 0.14 0.24 0.16 -0.04 3.15 3.65 1macA1 PHE 90 HB3 0.21 -0.14 -0.10 -0.04 3.06 2.98 1macA1 PHE 90 HD2 0.21 0.10 -0.36 -0.04 7.28 7.19 1macA1 PHE 90 HE2 0.01 -0.04 -0.28 -0.04 7.38 7.03 1macA1 PHE 90 HZ -0.09 -0.02 -0.23 -0.04 7.32 6.94 1macA1 THR 91 H 0.14 0.38 0.38 -0.55 8.28 8.63 1macA1 THR 91 HA -0.05 0.36 0.98 -0.75 4.39 4.92 1macA1 THR 91 HB -0.02 0.02 -0.02 -0.04 4.32 4.25 1macA1 THR 91 HG23 -0.12 0.01 -0.11 -0.04 1.22 0.95 1macA1 TYR 92 H 0.10 0.36 0.17 -0.55 8.29 8.37 1macA1 TYR 92 HA 0.19 0.20 0.78 -0.75 4.56 4.98 1macA1 TYR 92 HB2 0.33 0.07 -0.44 -0.04 3.06 2.99 1macA1 TYR 92 HB3 -0.02 -0.01 -0.06 -0.04 2.98 2.84 1macA1 TYR 92 HD2 0.14 0.01 -0.16 -0.04 7.15 7.10 1macA1 TYR 92 HE2 -0.65 -0.08 -0.18 -0.04 6.85 5.90 1macA1 THR 93 H -0.41 0.75 0.30 -0.55 8.28 8.37 1macA1 THR 93 HA -0.30 0.16 1.19 -0.75 4.39 4.68 1macA1 THR 93 HB 0.02 0.16 0.05 -0.04 4.32 4.52 1macA1 THR 93 HG23 -0.04 -0.02 -0.04 -0.04 1.22 1.08 1macA1 GLY 94 H -0.29 -0.03 -0.02 -0.55 8.43 7.54 1macA1 GLY 94 HA2 -0.07 0.31 0.61 -0.51 4.01 4.35 1macA1 GLY 94 HA3 -0.15 0.02 0.34 -0.51 4.01 3.71 1macA1 PRO 95 HA -0.04 0.11 0.62 -0.51 4.44 4.61 1macA1 PRO 95 HB2 -0.03 0.05 -0.01 -0.04 2.28 2.25 1macA1 PRO 95 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 1macA1 PRO 95 HG2 -0.04 0.04 0.04 -0.04 2.03 2.03 1macA1 PRO 95 HG3 0.00 0.07 0.03 -0.04 2.03 2.09 1macA1 PRO 95 HD2 -0.05 0.09 0.16 -0.04 3.68 3.84 1macA1 PRO 95 HD3 0.02 0.21 -0.07 -0.04 3.65 3.77 1macA1 ALA 96 H -0.04 -0.04 -0.39 -0.55 8.40 7.38 1macA1 ALA 96 HA 0.00 0.10 0.31 -0.75 4.34 3.99 1macA1 ALA 96 HB3 0.07 -0.00 0.03 -0.04 1.41 1.47 1macA1 HIS 97 H -0.25 0.11 -0.42 -0.55 8.41 7.30 1macA1 HIS 97 HA -0.02 0.26 0.85 -0.75 4.63 4.97 1macA1 HIS 97 HB2 -0.03 0.02 0.10 -0.04 3.26 3.32 1macA1 HIS 97 HB3 -0.03 0.04 -0.10 -0.04 3.20 3.07 1macA1 HIS 97 HD2 -0.02 -0.03 -0.08 -0.04 6.97 6.80 1macA1 HIS 97 HE1 0.00 -0.02 0.01 -0.04 7.75 7.69 1macA1 GLY 98 H -0.01 0.63 -0.41 -0.55 8.43 8.09 1macA1 GLY 98 HA2 -0.01 -0.00 0.37 -0.51 4.01 3.85 1macA1 GLY 98 HA3 0.01 0.00 0.33 -0.51 4.01 3.85 1macA1 THR 99 H -0.09 0.34 0.09 -0.55 8.28 8.07 1macA1 THR 99 HA -0.00 0.13 0.75 -0.75 4.39 4.51 1macA1 THR 99 HB -0.06 -0.06 0.09 -0.04 4.32 4.25 1macA1 THR 99 HG23 0.06 0.02 0.02 -0.04 1.22 1.28 1macA1 GLN 100 H 0.01 0.08 0.07 -0.55 8.47 8.09 1macA1 GLN 100 HA 0.06 0.13 0.48 -0.75 4.36 4.28 1macA1 GLN 100 HB2 0.05 -0.09 0.00 -0.04 2.15 2.07 1macA1 GLN 100 HB3 0.05 0.06 0.08 -0.04 2.02 2.17 1macA1 GLN 100 HG2 0.04 0.05 0.02 -0.04 2.40 2.46 1macA1 GLN 100 HG3 0.03 0.01 0.07 -0.04 2.39 2.46 1macA1 GLN 100 HE21 0.06 -0.06 -0.04 -0.04 6.97 6.90 1macA1 GLN 100 HE22 0.04 0.00 -0.04 -0.04 7.69 7.66 1macA1 TRP 101 H 0.18 0.10 0.05 -0.55 7.97 7.75 1macA1 TRP 101 HA -0.17 0.58 1.40 -0.75 4.62 5.68 1macA1 TRP 101 HB2 -0.07 -0.00 0.02 -0.04 3.23 3.14 1macA1 TRP 101 HB3 -0.02 -0.04 0.10 -0.04 3.23 3.22 1macA1 TRP 101 HD1 -0.30 0.33 -0.25 -0.04 7.22 6.95 1macA1 TRP 101 HE1 0.09 0.01 -0.30 -0.04 10.20 9.95 1macA1 TRP 101 HE3 -0.03 0.01 -0.00 -0.04 7.59 7.52 1macA1 TRP 101 HZ2 -0.84 -0.01 -0.17 -0.04 7.44 6.38 1macA1 TRP 101 HZ3 -0.11 0.03 -0.03 -0.04 7.13 6.98 1macA1 TRP 101 HH2 -0.45 -0.01 -0.09 -0.04 7.19 6.60 1macA1 ASP 102 H 0.12 0.69 0.32 -0.55 8.40 8.98 1macA1 ASP 102 HA -0.04 0.21 0.80 -0.75 4.63 4.84 1macA1 ASP 102 HB2 0.03 0.08 0.10 -0.04 2.71 2.87 1macA1 ASP 102 HB3 0.00 0.08 0.05 -0.04 2.70 2.79 1macA1 GLU 103 H 0.06 0.81 0.36 -0.55 8.60 9.28 1macA1 GLU 103 HA 0.11 0.14 0.55 -0.75 4.29 4.33 1macA1 GLU 103 HB2 0.67 0.11 -0.00 -0.04 2.09 2.83 1macA1 GLU 103 HB3 0.67 -0.13 -0.24 -0.04 1.99 2.25 1macA1 GLU 103 HG2 0.48 -0.13 -0.34 -0.04 2.34 2.31 1macA1 GLU 103 HG3 0.46 0.22 -0.08 -0.04 2.34 2.90 1macA1 ILE 104 H 0.02 0.32 0.24 -0.55 8.25 8.28 1macA1 ILE 104 HA 0.01 0.22 1.11 -0.75 4.18 4.77 1macA1 ILE 104 HB -0.83 -0.06 0.10 -0.04 1.89 1.07 1macA1 ILE 104 HG12 -0.53 0.01 -0.00 -0.04 1.49 0.93 1macA1 ILE 104 HG13 -0.35 0.09 -0.40 -0.04 1.21 0.51 1macA1 ILE 104 HG23 -1.02 0.01 -0.06 -0.04 0.93 -0.19 1macA1 ILE 104 HD13 -1.32 0.01 -0.14 -0.04 0.88 -0.61 1macA1 ASP 105 H 0.26 0.60 0.37 -0.55 8.40 9.07 1macA1 ASP 105 HA 0.36 0.29 1.38 -0.75 4.63 5.91 1macA1 ASP 105 HB2 0.20 -0.04 -0.12 -0.04 2.71 2.71 1macA1 ASP 105 HB3 0.21 -0.02 -0.25 -0.04 2.70 2.60 1macA1 ILE 106 H 0.44 0.43 0.23 -0.55 8.25 8.81 1macA1 ILE 106 HA 0.30 0.16 0.85 -0.75 4.18 4.73 1macA1 ILE 106 HB 0.61 0.03 0.20 -0.04 1.89 2.69 1macA1 ILE 106 HG12 0.77 0.03 -0.04 -0.04 1.49 2.21 1macA1 ILE 106 HG13 0.88 -0.07 -0.58 -0.04 1.21 1.40 1macA1 ILE 106 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.86 1macA1 ILE 106 HD13 0.78 -0.01 -0.19 -0.04 0.88 1.42 1macA1 GLU 107 H -0.10 0.62 0.29 -0.55 8.60 8.86 1macA1 GLU 107 HA 0.08 0.30 1.11 -0.75 4.29 5.02 1macA1 GLU 107 HB2 0.04 -0.01 -0.01 -0.04 2.09 2.07 1macA1 GLU 107 HB3 0.05 -0.02 -0.08 -0.04 1.99 1.90 1macA1 GLU 107 HG2 0.20 0.04 -0.24 -0.04 2.34 2.31 1macA1 GLU 107 HG3 0.16 -0.03 -0.36 -0.04 2.34 2.07 1macA1 PHE 108 H 0.13 0.65 0.32 -0.55 8.34 8.90 1macA1 PHE 108 HA -0.16 0.17 0.91 -0.75 4.62 4.79 1macA1 PHE 108 HB2 -0.12 -0.05 0.24 -0.04 3.15 3.17 1macA1 PHE 108 HB3 -0.15 0.07 -0.02 -0.04 3.06 2.92 1macA1 PHE 108 HD2 -0.12 0.14 -0.01 -0.04 7.28 7.24 1macA1 PHE 108 HE2 -0.27 0.00 -0.12 -0.04 7.38 6.95 1macA1 PHE 108 HZ -1.88 0.00 -0.10 -0.04 7.32 5.31 1macA1 LEU 109 H -0.15 0.21 0.05 -0.55 8.37 7.93 1macA1 LEU 109 HA -0.37 0.16 0.71 -0.75 4.35 4.09 1macA1 LEU 109 HB2 -0.24 -0.04 0.13 -0.04 1.64 1.45 1macA1 LEU 109 HB3 -0.46 0.04 0.11 -0.04 1.64 1.29 1macA1 LEU 109 HG -0.21 0.00 -0.00 -0.04 1.64 1.39 1macA1 LEU 109 HD13 -0.21 0.03 -0.04 -0.04 0.93 0.67 1macA1 LEU 109 HD23 -0.45 -0.02 -0.20 -0.04 0.89 0.18 1macA1 GLY 110 H -0.29 0.83 0.39 -0.55 8.43 8.82 1macA1 GLY 110 HA2 -0.13 0.20 0.52 -0.51 4.01 4.09 1macA1 GLY 110 HA3 -0.18 0.08 0.36 -0.51 4.01 3.77 1macA1 LYS 111 H -0.20 0.05 -0.28 -0.55 8.42 7.43 1macA1 LYS 111 HA -0.10 0.03 0.34 -0.75 4.32 3.83 1macA1 LYS 111 HB2 -0.10 -0.02 0.06 -0.04 1.87 1.77 1macA1 LYS 111 HB3 -0.15 -0.01 0.11 -0.04 1.79 1.69 1macA1 LYS 111 HG2 -0.17 -0.07 -0.12 -0.04 1.46 1.06 1macA1 LYS 111 HG3 -0.12 0.01 -0.28 -0.04 1.46 1.03 1macA1 LYS 111 HD2 -0.18 -0.01 -0.38 -0.04 1.69 1.08 1macA1 LYS 111 HD3 -0.26 0.01 0.01 -0.04 1.68 1.40 1macA1 LYS 111 HE2 -0.10 -0.05 -0.09 -0.04 2.99 2.71 1macA1 LYS 111 HE3 -0.10 -0.06 -0.16 -0.04 2.99 2.63 1macA1 ASP 112 H -0.12 0.45 -0.42 -0.55 8.40 7.77 1macA1 ASP 112 HA -0.07 0.10 0.54 -0.75 4.63 4.44 1macA1 ASP 112 HB2 -0.08 0.13 -0.20 -0.04 2.71 2.52 1macA1 ASP 112 HB3 -0.10 0.00 0.07 -0.04 2.70 2.64 1macA1 THR 113 H -0.06 0.25 -0.01 -0.55 8.28 7.91 1macA1 THR 113 HA 0.00 0.22 0.47 -0.75 4.39 4.34 1macA1 THR 113 HB -0.08 -0.08 0.16 -0.04 4.32 4.28 1macA1 THR 113 HG23 -0.08 0.05 -0.03 -0.04 1.22 1.13 1macA1 THR 114 H -0.06 0.20 -0.99 -0.55 8.28 6.88 1macA1 THR 114 HA -0.10 0.27 0.89 -0.75 4.39 4.70 1macA1 THR 114 HB -0.06 -0.04 -0.02 -0.04 4.32 4.16 1macA1 THR 114 HG23 -0.07 -0.01 -0.07 -0.04 1.22 1.02 1macA1 LYS 115 H -0.08 0.43 0.18 -0.55 8.42 8.39 1macA1 LYS 115 HA -0.17 0.20 1.06 -0.75 4.32 4.65 1macA1 LYS 115 HB2 -0.12 0.09 0.16 -0.04 1.87 1.97 1macA1 LYS 115 HB3 -0.17 0.01 0.01 -0.04 1.79 1.59 1macA1 LYS 115 HG2 -0.13 0.05 -0.14 -0.04 1.46 1.20 1macA1 LYS 115 HG3 -0.12 -0.05 -0.16 -0.04 1.46 1.09 1macA1 LYS 115 HD2 -0.09 -0.05 -0.03 -0.04 1.69 1.48 1macA1 LYS 115 HD3 -0.10 0.01 -0.04 -0.04 1.68 1.50 1macA1 LYS 115 HE2 -0.07 0.01 -0.05 -0.04 2.99 2.84 1macA1 LYS 115 HE3 -0.08 0.01 -0.09 -0.04 2.99 2.79 1macA1 VAL 116 H -0.31 0.43 0.38 -0.55 8.24 8.18 1macA1 VAL 116 HA -0.53 0.23 1.14 -0.75 4.13 4.22 1macA1 VAL 116 HB -0.91 -0.02 -0.20 -0.04 2.12 0.94 1macA1 VAL 116 HG13 -1.05 0.00 -0.04 -0.04 0.97 -0.15 1macA1 VAL 116 HG23 -0.16 0.02 -0.12 -0.04 0.95 0.64 1macA1 GLN 117 H -0.51 0.73 0.40 -0.55 8.47 8.55 1macA1 GLN 117 HA -0.45 0.32 1.24 -0.75 4.36 4.71 1macA1 GLN 117 HB2 -0.14 -0.05 -0.03 -0.04 2.15 1.88 1macA1 GLN 117 HB3 -0.10 -0.07 0.11 -0.04 2.02 1.92 1macA1 GLN 117 HG2 -0.11 0.14 -0.33 -0.04 2.40 2.06 1macA1 GLN 117 HG3 -0.12 -0.01 -0.08 -0.04 2.39 2.14 1macA1 GLN 117 HE21 0.25 -0.04 -0.13 -0.04 6.97 7.01 1macA1 GLN 117 HE22 0.10 0.01 -0.25 -0.04 7.69 7.51 1macA1 PHE 118 H -0.62 0.72 0.43 -0.55 8.34 8.31 1macA1 PHE 118 HA -0.41 0.29 0.94 -0.75 4.62 4.68 1macA1 PHE 118 HB2 -1.04 0.00 0.09 -0.04 3.15 2.16 1macA1 PHE 118 HB3 -2.18 0.00 0.09 -0.04 3.06 0.94 1macA1 PHE 118 HD2 -0.47 0.07 -0.03 -0.04 7.28 6.80 1macA1 PHE 118 HE2 0.04 0.02 -0.13 -0.04 7.38 7.27 1macA1 PHE 118 HZ 0.14 0.02 -0.16 -0.04 7.32 7.28 1macA1 ASN 119 H 0.02 0.42 0.26 -0.55 8.53 8.68 1macA1 ASN 119 HA 0.01 0.15 0.16 -0.75 4.76 4.33 1macA1 ASN 119 HB2 -0.06 0.17 -0.11 -0.04 2.88 2.84 1macA1 ASN 119 HB3 0.06 -0.01 -0.23 -0.04 2.79 2.56 1macA1 ASN 119 HD21 -0.30 -0.14 -0.04 -0.04 7.03 6.52 1macA1 ASN 119 HD22 0.01 0.06 -0.16 -0.04 7.74 7.61 1macA1 TYR 120 H -0.03 0.20 0.11 -0.55 8.29 8.02 1macA1 TYR 120 HA 0.06 0.16 0.74 -0.75 4.56 4.77 1macA1 TYR 120 HB2 -0.08 0.18 0.15 -0.04 3.06 3.26 1macA1 TYR 120 HB3 0.08 -0.07 0.02 -0.04 2.98 2.97 1macA1 TYR 120 HD2 0.02 -0.04 -0.21 -0.04 7.15 6.87 1macA1 TYR 120 HE2 -0.16 0.13 -0.12 -0.04 6.85 6.67 1macA1 TYR 121 H 0.19 0.62 0.34 -0.55 8.29 8.89 1macA1 TYR 121 HA -0.23 0.42 0.83 -0.75 4.56 4.81 1macA1 TYR 121 HB2 -0.41 -0.07 -0.06 -0.04 3.06 2.48 1macA1 TYR 121 HB3 -1.02 -0.01 -0.20 -0.04 2.98 1.71 1macA1 TYR 121 HD2 -0.38 0.01 -0.47 -0.04 7.15 6.27 1macA1 TYR 121 HE2 -0.11 0.01 -0.18 -0.04 6.85 6.53 1macA1 THR 122 H -0.12 0.58 0.22 -0.55 8.28 8.41 1macA1 THR 122 HA 0.01 -0.03 0.75 -0.75 4.39 4.36 1macA1 THR 122 HB 0.06 0.04 0.17 -0.04 4.32 4.55 1macA1 THR 122 HG23 0.07 -0.02 -0.11 -0.04 1.22 1.11 1macA1 ASN 123 H -0.02 0.13 -0.00 -0.55 8.53 8.09 1macA1 ASN 123 HA 0.00 -0.11 0.32 -0.75 4.76 4.22 1macA1 ASN 123 HB2 -0.00 0.14 0.01 -0.04 2.88 2.99 1macA1 ASN 123 HB3 0.01 0.00 0.21 -0.04 2.79 2.97 1macA1 ASN 123 HD21 0.04 0.02 -0.06 -0.04 7.03 6.99 1macA1 ASN 123 HD22 0.02 0.06 -0.09 -0.04 7.74 7.70 1macA1 GLY 124 H -0.30 0.52 -0.06 -0.55 8.43 8.05 1macA1 GLY 124 HA2 -0.63 -0.03 0.26 -0.51 4.01 3.11 1macA1 GLY 124 HA3 -0.06 0.08 0.49 -0.51 4.01 4.01 1macA1 VAL 125 H -0.15 0.48 -0.43 -0.55 8.24 7.59 1macA1 VAL 125 HA -0.13 0.16 1.09 -0.75 4.13 4.50 1macA1 VAL 125 HB -0.09 0.10 0.15 -0.04 2.12 2.24 1macA1 VAL 125 HG13 -0.16 0.02 -0.07 -0.04 0.97 0.72 1macA1 VAL 125 HG23 -0.06 0.04 -0.10 -0.04 0.95 0.79 1macA1 GLY 126 H -0.29 0.10 0.07 -0.55 8.43 7.77 1macA1 GLY 126 HA2 -0.81 0.48 1.10 -0.51 4.01 4.28 1macA1 GLY 126 HA3 -1.18 -0.15 0.32 -0.51 4.01 2.49 1macA1 GLY 127 H -0.53 0.06 0.14 -0.55 8.43 7.55 1macA1 GLY 127 HA2 -0.33 -0.04 0.39 -0.51 4.01 3.53 1macA1 GLY 127 HA3 -0.37 0.12 0.44 -0.51 4.01 3.69 1macA1 HIS 128 H -0.38 -0.03 0.05 -0.55 8.41 7.50 1macA1 HIS 128 HA -0.18 0.29 0.86 -0.75 4.63 4.85 1macA1 HIS 128 HB2 -0.41 -0.29 0.09 -0.04 3.26 2.61 1macA1 HIS 128 HB3 -0.12 0.01 0.15 -0.04 3.20 3.20 1macA1 HIS 128 HD2 -0.16 -0.04 0.01 -0.04 6.97 6.73 1macA1 HIS 128 HE1 -0.55 0.07 -0.02 -0.04 7.75 7.21 1macA1 GLU 129 H -0.18 -0.07 0.01 -0.55 8.60 7.81 1macA1 GLU 129 HA -0.14 0.32 0.50 -0.75 4.29 4.22 1macA1 GLU 129 HB2 -0.13 -0.00 0.06 -0.04 2.09 1.98 1macA1 GLU 129 HB3 -0.10 0.03 0.02 -0.04 1.99 1.90 1macA1 GLU 129 HG2 -0.11 0.04 -0.02 -0.04 2.34 2.21 1macA1 GLU 129 HG3 -0.12 -0.02 0.04 -0.04 2.34 2.20 1macA1 LYS 130 H -0.24 0.49 0.31 -0.55 8.42 8.43 1macA1 LYS 130 HA -0.21 0.12 0.79 -0.75 4.32 4.27 1macA1 LYS 130 HB2 -0.48 0.16 -0.08 -0.04 1.87 1.42 1macA1 LYS 130 HB3 -0.56 -0.14 0.16 -0.04 1.79 1.22 1macA1 LYS 130 HG2 -1.03 -0.03 0.01 -0.04 1.46 0.37 1macA1 LYS 130 HG3 -0.37 -0.04 -0.19 -0.04 1.46 0.82 1macA1 LYS 130 HD2 -0.16 0.07 0.04 -0.04 1.69 1.61 1macA1 LYS 130 HD3 -0.17 0.06 0.23 -0.04 1.68 1.77 1macA1 LYS 130 HE2 0.00 -0.00 0.08 -0.04 2.99 3.03 1macA1 LYS 130 HE3 0.05 -0.03 0.06 -0.04 2.99 3.03 1macA1 VAL 131 H -0.18 0.20 0.16 -0.55 8.24 7.87 1macA1 VAL 131 HA -0.35 0.38 1.40 -0.75 4.13 4.80 1macA1 VAL 131 HB -0.13 -0.03 0.13 -0.04 2.12 2.05 1macA1 VAL 131 HG13 -0.16 0.01 -0.12 -0.04 0.97 0.66 1macA1 VAL 131 HG23 -0.13 -0.02 -0.09 -0.04 0.95 0.67 1macA1 ILE 132 H -0.38 0.53 0.38 -0.55 8.25 8.23 1macA1 ILE 132 HA -0.12 0.22 1.04 -0.75 4.18 4.56 1macA1 ILE 132 HB -0.04 0.01 0.19 -0.04 1.89 2.01 1macA1 ILE 132 HG12 0.08 0.01 -0.08 -0.04 1.49 1.46 1macA1 ILE 132 HG13 -0.38 -0.06 0.03 -0.04 1.21 0.76 1macA1 ILE 132 HG23 -0.06 0.02 -0.20 -0.04 0.93 0.66 1macA1 ILE 132 HD13 0.02 0.01 -0.24 -0.04 0.88 0.63 1macA1 SER 133 H -0.07 0.17 0.19 -0.55 8.46 8.21 1macA1 SER 133 HA -0.13 0.22 1.26 -0.75 4.49 5.08 1macA1 SER 133 HB2 -0.05 0.01 0.16 -0.04 3.95 4.02 1macA1 SER 133 HB3 -0.08 -0.03 0.15 -0.04 3.93 3.94 1macA1 LEU 134 H -0.21 0.77 0.48 -0.55 8.37 8.87 1macA1 LEU 134 HA -0.31 0.11 0.55 -0.75 4.35 3.94 1macA1 LEU 134 HB2 -0.58 0.26 0.20 -0.04 1.64 1.48 1macA1 LEU 134 HB3 -1.92 -0.05 0.04 -0.04 1.64 -0.33 1macA1 LEU 134 HG -0.24 -0.04 -0.19 -0.04 1.64 1.13 1macA1 LEU 134 HD13 -0.11 0.01 -0.16 -0.04 0.93 0.62 1macA1 LEU 134 HD23 -0.15 -0.01 -0.17 -0.04 0.89 0.53 1macA1 GLY 135 H -0.14 0.13 0.01 -0.55 8.43 7.89 1macA1 GLY 135 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 1macA1 GLY 135 HA3 0.06 0.18 0.66 -0.51 4.01 4.40 1macA1 PHE 136 H -0.32 0.12 -0.32 -0.55 8.34 7.28 1macA1 PHE 136 HA 0.02 0.10 0.58 -0.75 4.62 4.56 1macA1 PHE 136 HB2 0.05 -0.00 -0.05 -0.04 3.15 3.10 1macA1 PHE 136 HB3 0.04 0.11 -0.25 -0.04 3.06 2.93 1macA1 PHE 136 HD2 -0.07 0.04 -0.44 -0.04 7.28 6.76 1macA1 PHE 136 HE2 -0.29 0.02 -0.07 -0.04 7.38 7.01 1macA1 PHE 136 HZ -0.28 -0.06 -0.05 -0.04 7.32 6.88 1macA1 ASP 137 H 0.19 0.18 0.08 -0.55 8.40 8.30 1macA1 ASP 137 HA 0.02 0.23 0.86 -0.75 4.63 4.99 1macA1 ASP 137 HB2 0.03 0.01 0.01 -0.04 2.71 2.72 1macA1 ASP 137 HB3 0.06 0.02 0.15 -0.04 2.70 2.89 1macA1 ALA 138 H 0.02 0.74 0.33 -0.55 8.40 8.94 1macA1 ALA 138 HA 0.29 0.05 0.32 -0.75 4.34 4.24 1macA1 ALA 138 HB3 -0.10 -0.01 0.11 -0.04 1.41 1.37 1macA1 SER 139 H -0.04 0.01 -0.27 -0.55 8.46 7.62 1macA1 SER 139 HA -0.17 0.23 0.53 -0.75 4.49 4.32 1macA1 SER 139 HB2 -0.09 0.03 0.11 -0.04 3.95 3.95 1macA1 SER 139 HB3 -0.11 -0.01 -0.02 -0.04 3.93 3.75 1macA1 LYS 140 H 0.03 0.40 -0.35 -0.55 8.42 7.94 1macA1 LYS 140 HA -0.03 0.13 0.68 -0.75 4.32 4.35 1macA1 LYS 140 HB2 0.06 0.07 0.08 -0.04 1.87 2.03 1macA1 LYS 140 HB3 0.02 -0.04 0.09 -0.04 1.79 1.82 1macA1 LYS 140 HG2 0.00 0.02 -0.10 -0.04 1.46 1.34 1macA1 LYS 140 HG3 0.02 -0.08 -0.07 -0.04 1.46 1.30 1macA1 LYS 140 HD2 0.06 -0.04 0.06 -0.04 1.69 1.73 1macA1 LYS 140 HD3 0.03 0.01 0.02 -0.04 1.68 1.69 1macA1 LYS 140 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1macA1 LYS 140 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1macA1 GLY 141 H -0.00 0.36 -0.05 -0.55 8.43 8.19 1macA1 GLY 141 HA2 -0.08 0.07 0.49 -0.51 4.01 3.98 1macA1 GLY 141 HA3 -0.04 0.01 0.24 -0.51 4.01 3.71 1macA1 PHE 142 H 0.18 0.09 0.10 -0.55 8.34 8.16 1macA1 PHE 142 HA -0.02 0.28 0.54 -0.75 4.62 4.67 1macA1 PHE 142 HB2 -0.07 -0.02 0.08 -0.04 3.15 3.09 1macA1 PHE 142 HB3 -0.09 -0.02 -0.06 -0.04 3.06 2.85 1macA1 PHE 142 HD2 -0.09 -0.03 -0.15 -0.04 7.28 6.96 1macA1 PHE 142 HE2 -0.08 -0.01 -0.25 -0.04 7.38 7.00 1macA1 PHE 142 HZ -0.06 -0.02 -0.16 -0.04 7.32 7.03 1macA1 HIS 143 H 0.17 0.47 0.40 -0.55 8.41 8.90 1macA1 HIS 143 HA -0.11 0.16 0.79 -0.75 4.63 4.72 1macA1 HIS 143 HB2 0.01 0.07 0.05 -0.04 3.26 3.35 1macA1 HIS 143 HB3 -0.35 -0.11 0.11 -0.04 3.20 2.81 1macA1 HIS 143 HD2 0.01 0.25 -0.27 -0.04 6.97 6.91 1macA1 HIS 143 HE1 -1.13 -0.02 -0.08 -0.04 7.75 6.48 1macA1 THR 144 H -0.14 0.14 0.26 -0.55 8.28 8.00 1macA1 THR 144 HA -0.17 0.37 1.20 -0.75 4.39 5.03 1macA1 THR 144 HB 0.03 -0.13 0.16 -0.04 4.32 4.34 1macA1 THR 144 HG23 0.10 0.02 -0.19 -0.04 1.22 1.11 1macA1 TYR 145 H 0.08 0.75 0.51 -0.55 8.29 9.08 1macA1 TYR 145 HA 0.27 0.26 1.12 -0.75 4.56 5.46 1macA1 TYR 145 HB2 0.21 -0.01 0.10 -0.04 3.06 3.31 1macA1 TYR 145 HB3 0.36 0.03 0.07 -0.04 2.98 3.40 1macA1 TYR 145 HD2 0.26 0.05 0.00 -0.04 7.15 7.42 1macA1 TYR 145 HE2 0.22 0.10 -0.03 -0.04 6.85 7.10 1macA1 ALA 146 H 0.42 0.47 0.39 -0.55 8.40 9.13 1macA1 ALA 146 HA 0.14 0.30 1.04 -0.75 4.34 5.07 1macA1 ALA 146 HB3 0.19 -0.04 -0.12 -0.04 1.41 1.40 1macA1 PHE 147 H -0.10 0.49 0.41 -0.55 8.34 8.58 1macA1 PHE 147 HA -0.06 0.43 1.17 -0.75 4.62 5.39 1macA1 PHE 147 HB2 -0.61 -0.04 -0.01 -0.04 3.15 2.44 1macA1 PHE 147 HB3 -0.82 -0.01 -0.01 -0.04 3.06 2.19 1macA1 PHE 147 HD2 0.25 0.02 -0.20 -0.04 7.28 7.31 1macA1 PHE 147 HE2 -0.08 0.06 -0.12 -0.04 7.38 7.20 1macA1 PHE 147 HZ -0.26 -0.04 -0.07 -0.04 7.32 6.91 1macA1 ASP 148 H 0.22 0.52 0.38 -0.55 8.40 8.97 1macA1 ASP 148 HA 0.35 0.20 1.03 -0.75 4.63 5.46 1macA1 ASP 148 HB2 0.35 -0.01 0.03 -0.04 2.71 3.05 1macA1 ASP 148 HB3 0.37 -0.06 0.19 -0.04 2.70 3.15 1macA1 TRP 149 H 0.62 0.86 0.31 -0.55 7.97 9.22 1macA1 TRP 149 HA 0.11 0.25 1.20 -0.75 4.62 5.42 1macA1 TRP 149 HB2 0.20 -0.08 -0.04 -0.04 3.23 3.27 1macA1 TRP 149 HB3 0.49 0.06 0.13 -0.04 3.23 3.87 1macA1 TRP 149 HD1 0.06 0.17 -0.12 -0.04 7.22 7.30 1macA1 TRP 149 HE1 0.22 0.43 -0.25 -0.04 10.20 10.55 1macA1 TRP 149 HE3 0.41 0.04 -0.14 -0.04 7.59 7.86 1macA1 TRP 149 HZ2 -0.03 -0.10 -0.55 -0.04 7.44 6.71 1macA1 TRP 149 HZ3 0.15 0.02 -0.19 -0.04 7.13 7.07 1macA1 TRP 149 HH2 -0.03 0.19 -0.25 -0.04 7.19 7.05 1macA1 GLN 150 H -0.07 0.56 0.32 -0.55 8.47 8.73 1macA1 GLN 150 HA -0.63 0.16 0.97 -0.75 4.36 4.11 1macA1 GLN 150 HB2 -1.14 -0.05 0.05 -0.04 2.15 0.97 1macA1 GLN 150 HB3 -0.54 0.01 0.16 -0.04 2.02 1.60 1macA1 GLN 150 HG2 -0.09 -0.05 -0.34 -0.04 2.40 1.87 1macA1 GLN 150 HG3 -0.17 0.01 -0.09 -0.04 2.39 2.10 1macA1 GLN 150 HE21 0.05 0.22 -0.16 -0.04 6.97 7.04 1macA1 GLN 150 HE22 0.13 -0.12 -0.32 -0.04 7.69 7.35 1macA1 PRO 151 HA -0.40 0.23 0.36 -0.51 4.44 4.12 1macA1 PRO 151 HB2 -0.26 0.01 0.07 -0.04 2.28 2.06 1macA1 PRO 151 HB3 -0.24 0.06 0.14 -0.04 2.02 1.94 1macA1 PRO 151 HG2 -0.44 0.02 0.10 -0.04 2.03 1.67 1macA1 PRO 151 HG3 -1.30 0.04 0.09 -0.04 2.03 0.82 1macA1 PRO 151 HD2 -0.59 0.09 0.22 -0.04 3.68 3.37 1macA1 PRO 151 HD3 -1.31 0.12 0.24 -0.04 3.65 2.65 1macA1 GLY 152 H -0.40 0.01 -0.35 -0.55 8.43 7.14 1macA1 GLY 152 HA2 -0.04 0.23 0.95 -0.51 4.01 4.64 1macA1 GLY 152 HA3 -0.08 -0.04 0.29 -0.51 4.01 3.67 1macA1 TYR 153 H -0.22 0.39 -0.03 -0.55 8.29 7.88 1macA1 TYR 153 HA -0.06 0.29 0.58 -0.75 4.56 4.63 1macA1 TYR 153 HB2 -0.05 0.01 0.11 -0.04 3.06 3.09 1macA1 TYR 153 HB3 -0.03 0.14 -0.06 -0.04 2.98 2.98 1macA1 TYR 153 HD2 -0.02 0.07 -0.61 -0.04 7.15 6.55 1macA1 TYR 153 HE2 0.03 0.02 -0.10 -0.04 6.85 6.75 1macA1 ILE 154 H 0.02 0.44 0.41 -0.55 8.25 8.57 1macA1 ILE 154 HA 0.05 0.35 1.08 -0.75 4.18 4.90 1macA1 ILE 154 HB -0.55 -0.08 0.10 -0.04 1.89 1.32 1macA1 ILE 154 HG12 -0.20 0.03 -0.04 -0.04 1.49 1.23 1macA1 ILE 154 HG13 -0.13 -0.00 -0.45 -0.04 1.21 0.59 1macA1 ILE 154 HG23 -1.37 -0.02 -0.12 -0.04 0.93 -0.62 1macA1 ILE 154 HD13 -0.65 -0.01 -0.08 -0.04 0.88 0.10 1macA1 LYS 155 H -0.12 0.31 0.30 -0.55 8.42 8.36 1macA1 LYS 155 HA -0.23 0.32 1.14 -0.75 4.32 4.81 1macA1 LYS 155 HB2 0.02 -0.05 0.17 -0.04 1.87 1.97 1macA1 LYS 155 HB3 -0.38 0.01 0.06 -0.04 1.79 1.44 1macA1 LYS 155 HG2 -0.29 0.03 0.13 -0.04 1.46 1.29 1macA1 LYS 155 HG3 -0.38 0.01 -0.39 -0.04 1.46 0.65 1macA1 LYS 155 HD2 -0.88 0.00 -0.08 -0.04 1.69 0.69 1macA1 LYS 155 HD3 -0.16 -0.02 -0.03 -0.04 1.68 1.43 1macA1 LYS 155 HE2 -0.24 -0.01 -0.03 -0.04 2.99 2.67 1macA1 LYS 155 HE3 -0.50 0.01 -0.04 -0.04 2.99 2.41 1macA1 TRP 156 H 0.04 0.55 0.35 -0.55 7.97 8.36 1macA1 TRP 156 HA -0.03 0.35 1.23 -0.75 4.62 5.41 1macA1 TRP 156 HB2 -0.62 -0.07 0.15 -0.04 3.23 2.65 1macA1 TRP 156 HB3 -1.14 0.05 0.01 -0.04 3.23 2.12 1macA1 TRP 156 HD1 -0.15 0.05 -0.03 -0.04 7.22 7.05 1macA1 TRP 156 HE1 0.05 0.09 -0.05 -0.04 10.20 10.25 1macA1 TRP 156 HE3 0.03 0.03 -0.26 -0.04 7.59 7.34 1macA1 TRP 156 HZ2 -0.09 0.02 -0.04 -0.04 7.44 7.29 1macA1 TRP 156 HZ3 0.06 -0.02 -0.21 -0.04 7.13 6.92 1macA1 TRP 156 HH2 0.05 0.02 -0.15 -0.04 7.19 7.06 1macA1 TYR 157 H 0.39 0.76 0.43 -0.55 8.29 9.32 1macA1 TYR 157 HA 0.20 0.30 1.00 -0.75 4.56 5.30 1macA1 TYR 157 HB2 0.16 -0.05 -0.17 -0.04 3.06 2.96 1macA1 TYR 157 HB3 0.14 -0.12 -0.38 -0.04 2.98 2.59 1macA1 TYR 157 HD2 0.10 0.03 -0.45 -0.04 7.15 6.80 1macA1 TYR 157 HE2 0.05 -0.01 -0.10 -0.04 6.85 6.75 1macA1 VAL 158 H 0.33 0.51 0.18 -0.55 8.24 8.72 1macA1 VAL 158 HA 0.26 0.27 1.17 -0.75 4.13 5.07 1macA1 VAL 158 HB 0.28 0.06 0.11 -0.04 2.12 2.54 1macA1 VAL 158 HG13 0.32 0.01 -0.04 -0.04 0.97 1.21 1macA1 VAL 158 HG23 0.49 -0.00 -0.27 -0.04 0.95 1.13 1macA1 ASP 159 H 0.03 0.86 0.40 -0.55 8.40 9.14 1macA1 ASP 159 HA 0.06 -0.01 0.45 -0.75 4.63 4.38 1macA1 ASP 159 HB2 0.16 0.12 -0.11 -0.04 2.71 2.84 1macA1 ASP 159 HB3 0.09 0.02 0.28 -0.04 2.70 3.05 1macA1 GLY 160 H 0.17 0.01 -0.69 -0.55 8.43 7.37 1macA1 GLY 160 HA2 0.06 -0.02 0.16 -0.51 4.01 3.69 1macA1 GLY 160 HA3 0.08 0.19 0.52 -0.51 4.01 4.29 1macA1 VAL 161 H 0.22 0.72 -0.14 -0.55 8.24 8.49 1macA1 VAL 161 HA 0.21 0.06 0.74 -0.75 4.13 4.40 1macA1 VAL 161 HB 0.19 0.04 0.16 -0.04 2.12 2.47 1macA1 VAL 161 HG13 0.13 0.04 -0.11 -0.04 0.97 0.98 1macA1 VAL 161 HG23 0.13 0.02 -0.05 -0.04 0.95 1.01 1macA1 LEU 162 H 0.24 0.15 0.17 -0.55 8.37 8.38 1macA1 LEU 162 HA -0.39 0.07 0.41 -0.75 4.35 3.69 1macA1 LEU 162 HB2 0.09 -0.01 0.17 -0.04 1.64 1.85 1macA1 LEU 162 HB3 0.01 0.01 0.06 -0.04 1.64 1.68 1macA1 LEU 162 HG -0.08 -0.01 0.01 -0.04 1.64 1.52 1macA1 LEU 162 HD13 -0.07 -0.01 -0.14 -0.04 0.93 0.67 1macA1 LEU 162 HD23 -0.73 -0.03 0.06 -0.04 0.89 0.15 1macA1 LYS 163 H -0.03 0.65 0.54 -0.55 8.42 9.02 1macA1 LYS 163 HA 0.14 0.21 1.04 -0.75 4.32 4.95 1macA1 LYS 163 HB2 0.33 -0.03 -0.04 -0.04 1.87 2.09 1macA1 LYS 163 HB3 0.33 -0.06 0.01 -0.04 1.79 2.03 1macA1 LYS 163 HG2 0.20 0.29 -0.14 -0.04 1.46 1.78 1macA1 LYS 163 HG3 0.33 -0.11 -0.07 -0.04 1.46 1.57 1macA1 LYS 163 HD2 0.18 -0.02 -0.03 -0.04 1.69 1.78 1macA1 LYS 163 HD3 0.17 -0.06 0.02 -0.04 1.68 1.77 1macA1 LYS 163 HE2 0.13 0.05 0.00 -0.04 2.99 3.13 1macA1 LYS 163 HE3 0.16 0.01 -0.05 -0.04 2.99 3.07 1macA1 HIS 164 H 0.08 0.24 0.34 -0.55 8.41 8.52 1macA1 HIS 164 HA 0.12 0.15 0.65 -0.75 4.63 4.79 1macA1 HIS 164 HB2 0.27 0.12 -0.25 -0.04 3.26 3.37 1macA1 HIS 164 HB3 0.16 -0.11 0.00 -0.04 3.20 3.21 1macA1 HIS 164 HD2 0.10 0.07 0.15 -0.04 6.97 7.23 1macA1 HIS 164 HE1 0.11 0.02 -0.11 -0.04 7.75 7.72 1macA1 THR 165 H -0.53 0.26 0.19 -0.55 8.28 7.65 1macA1 THR 165 HA -0.10 0.30 1.09 -0.75 4.39 4.94 1macA1 THR 165 HB -0.11 -0.02 0.06 -0.04 4.32 4.20 1macA1 THR 165 HG23 -0.15 0.02 0.03 -0.04 1.22 1.08 1macA1 ALA 166 H -0.01 0.53 0.35 -0.55 8.40 8.72 1macA1 ALA 166 HA 0.06 0.16 1.04 -0.75 4.34 4.85 1macA1 ALA 166 HB3 0.22 0.01 0.02 -0.04 1.41 1.62 1macA1 THR 167 H 0.06 0.10 0.19 -0.55 8.28 8.08 1macA1 THR 167 HA 0.05 0.35 1.22 -0.75 4.39 5.26 1macA1 THR 167 HB 0.05 0.10 0.19 -0.04 4.32 4.62 1macA1 THR 167 HG23 0.03 0.01 -0.19 -0.04 1.22 1.03 1macA1 ALA 168 H 0.09 0.05 0.08 -0.55 8.40 8.08 1macA1 ALA 168 HA 0.06 0.19 0.96 -0.75 4.34 4.80 1macA1 ALA 168 HB3 0.09 0.01 0.01 -0.04 1.41 1.48 1macA1 ASN 169 H 0.07 0.15 0.14 -0.55 8.53 8.34 1macA1 ASN 169 HA 0.08 0.05 0.29 -0.75 4.76 4.43 1macA1 ASN 169 HB2 0.12 0.09 0.04 -0.04 2.88 3.09 1macA1 ASN 169 HB3 0.08 -0.01 0.10 -0.04 2.79 2.92 1macA1 ASN 169 HD21 0.04 -0.01 0.02 -0.04 7.03 7.04 1macA1 ASN 169 HD22 0.05 0.03 0.03 -0.04 7.74 7.81 1macA1 ILE 170 H 0.06 0.06 -0.40 -0.55 8.25 7.42 1macA1 ILE 170 HA -0.13 0.05 0.23 -0.75 4.18 3.58 1macA1 ILE 170 HB 0.07 0.04 -0.06 -0.04 1.89 1.90 1macA1 ILE 170 HG12 0.00 0.08 -0.48 -0.04 1.49 1.05 1macA1 ILE 170 HG13 -0.01 -0.08 -0.36 -0.04 1.21 0.72 1macA1 ILE 170 HG23 0.25 0.09 -0.26 -0.04 0.93 0.96 1macA1 ILE 170 HD13 -0.27 0.02 -0.48 -0.04 0.88 0.11 1macA1 PRO 171 HA 0.15 -0.03 0.35 -0.51 4.44 4.40 1macA1 PRO 171 HB2 0.03 0.06 -0.22 -0.04 2.28 2.10 1macA1 PRO 171 HB3 0.01 -0.06 0.17 -0.04 2.02 2.10 1macA1 PRO 171 HG2 -0.57 -0.01 -0.10 -0.04 2.03 1.31 1macA1 PRO 171 HG3 -0.08 0.13 0.02 -0.04 2.03 2.06 1macA1 PRO 171 HD2 -0.19 0.06 0.04 -0.04 3.68 3.56 1macA1 PRO 171 HD3 -0.05 0.19 0.11 -0.04 3.65 3.86 1macA1 SER 172 H 0.23 -0.13 0.18 -0.55 8.46 8.19 1macA1 SER 172 HA 0.43 0.22 0.73 -0.75 4.49 5.11 1macA1 SER 172 HB2 0.18 -0.04 0.09 -0.04 3.95 4.13 1macA1 SER 172 HB3 0.25 0.20 -0.29 -0.04 3.93 4.05 1macA1 THR 173 H 0.20 -0.11 0.15 -0.55 8.28 7.96 1macA1 THR 173 HA 0.10 0.18 0.81 -0.75 4.39 4.73 1macA1 THR 173 HB 0.11 -0.07 0.03 -0.04 4.32 4.35 1macA1 THR 173 HG23 0.21 0.11 0.00 -0.04 1.22 1.50 1macA1 PRO 174 HA 0.35 0.17 0.55 -0.51 4.44 5.00 1macA1 PRO 174 HB2 -0.03 -0.06 -0.14 -0.04 2.28 2.01 1macA1 PRO 174 HB3 -0.00 0.12 -0.28 -0.04 2.02 1.81 1macA1 PRO 174 HG2 -0.07 0.01 -0.00 -0.04 2.03 1.92 1macA1 PRO 174 HG3 -0.12 -0.02 -0.04 -0.04 2.03 1.82 1macA1 PRO 174 HD2 0.06 0.06 0.23 -0.04 3.68 3.98 1macA1 PRO 174 HD3 -0.02 0.33 0.20 -0.04 3.65 4.12 1macA1 GLY 175 H 0.28 0.45 0.30 -0.55 8.43 8.92 1macA1 GLY 175 HA2 0.29 0.16 0.61 -0.51 4.01 4.56 1macA1 GLY 175 HA3 0.14 -0.05 0.06 -0.51 4.01 3.65 1macA1 LYS 176 H 0.12 0.41 0.21 -0.55 8.42 8.61 1macA1 LYS 176 HA 0.10 0.24 0.83 -0.75 4.32 4.73 1macA1 LYS 176 HB2 0.04 -0.04 0.05 -0.04 1.87 1.88 1macA1 LYS 176 HB3 -0.04 -0.01 0.11 -0.04 1.79 1.81 1macA1 LYS 176 HG2 -0.02 0.25 -0.19 -0.04 1.46 1.45 1macA1 LYS 176 HG3 0.08 -0.15 -0.04 -0.04 1.46 1.31 1macA1 LYS 176 HD2 0.06 -0.12 -0.04 -0.04 1.69 1.55 1macA1 LYS 176 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.56 1macA1 LYS 176 HE2 -0.06 0.11 -0.23 -0.04 2.99 2.77 1macA1 LYS 176 HE3 -0.00 -0.09 -0.09 -0.04 2.99 2.77 1macA1 ILE 177 H -0.04 0.14 0.28 -0.55 8.25 8.07 1macA1 ILE 177 HA -0.10 0.19 0.75 -0.75 4.18 4.27 1macA1 ILE 177 HB 0.05 -0.06 0.18 -0.04 1.89 2.02 1macA1 ILE 177 HG12 0.18 0.05 -0.06 -0.04 1.49 1.62 1macA1 ILE 177 HG13 -0.04 -0.02 -0.04 -0.04 1.21 1.08 1macA1 ILE 177 HG23 0.29 0.00 -0.10 -0.04 0.93 1.08 1macA1 ILE 177 HD13 -0.13 -0.00 -0.05 -0.04 0.88 0.66 1macA1 MET 178 H -0.44 0.71 0.43 -0.55 8.47 8.62 1macA1 MET 178 HA -0.10 0.31 1.05 -0.75 4.52 5.01 1macA1 MET 178 HB2 -1.88 -0.01 -0.07 -0.04 2.15 0.15 1macA1 MET 178 HB3 -0.54 -0.04 -0.06 -0.04 2.03 1.34 1macA1 MET 178 HG2 -0.21 0.07 -0.26 -0.04 2.63 2.19 1macA1 MET 178 HG3 -0.33 0.08 -0.41 -0.04 2.56 1.86 1macA1 MET 178 HE3 0.02 0.01 -0.11 -0.04 2.10 1.98 1macA1 MET 179 H -0.05 0.60 0.34 -0.55 8.47 8.81 1macA1 MET 179 HA 0.18 0.29 0.79 -0.75 4.52 5.03 1macA1 MET 179 HB2 -0.18 -0.02 0.13 -0.04 2.15 2.05 1macA1 MET 179 HB3 -0.52 0.01 0.01 -0.04 2.03 1.49 1macA1 MET 179 HG2 -0.50 0.04 0.03 -0.04 2.63 2.15 1macA1 MET 179 HG3 0.22 0.04 -0.08 -0.04 2.56 2.70 1macA1 MET 179 HE3 0.23 -0.05 -0.23 -0.04 2.10 2.01 1macA1 ASN 180 H 0.38 0.34 0.23 -0.55 8.53 8.93 1macA1 ASN 180 HA 0.15 0.28 0.82 -0.75 4.76 5.26 1macA1 ASN 180 HB2 0.28 0.06 0.04 -0.04 2.88 3.21 1macA1 ASN 180 HB3 -0.14 -0.03 -0.06 -0.04 2.79 2.53 1macA1 ASN 180 HD21 0.40 -0.01 -0.23 -0.04 7.03 7.15 1macA1 ASN 180 HD22 0.04 0.01 -0.21 -0.04 7.74 7.54 1macA1 LEU 181 H 0.45 0.55 0.33 -0.55 8.37 9.15 1macA1 LEU 181 HA 0.20 0.33 0.92 -0.75 4.35 5.04 1macA1 LEU 181 HB2 0.17 -0.01 0.02 -0.04 1.64 1.78 1macA1 LEU 181 HB3 0.20 -0.04 0.06 -0.04 1.64 1.82 1macA1 LEU 181 HG 0.02 -0.01 -0.29 -0.04 1.64 1.32 1macA1 LEU 181 HD13 -0.06 0.03 -0.11 -0.04 0.93 0.75 1macA1 LEU 181 HD23 0.03 -0.02 -0.27 -0.04 0.89 0.59 1macA1 TRP 182 H -0.33 0.55 0.27 -0.55 7.97 7.91 1macA1 TRP 182 HA -0.06 0.10 0.47 -0.75 4.62 4.37 1macA1 TRP 182 HB2 -0.08 -0.00 -0.06 -0.04 3.23 3.04 1macA1 TRP 182 HB3 0.15 0.08 -0.17 -0.04 3.23 3.25 1macA1 TRP 182 HD1 0.40 -0.05 -0.59 -0.04 7.22 6.94 1macA1 TRP 182 HE1 0.21 0.02 -0.27 -0.04 10.20 10.12 1macA1 TRP 182 HE3 -0.44 0.16 -0.59 -0.04 7.59 6.68 1macA1 TRP 182 HZ2 0.04 0.02 -0.20 -0.04 7.44 7.26 1macA1 TRP 182 HZ3 -0.40 -0.01 -0.33 -0.04 7.13 6.35 1macA1 TRP 182 HH2 0.12 -0.01 -0.19 -0.04 7.19 7.07 1macA1 ASN 183 H -0.05 0.15 0.04 -0.55 8.53 8.12 1macA1 ASN 183 HA -0.53 0.30 0.95 -0.75 4.76 4.72 1macA1 ASN 183 HB2 -0.66 0.07 0.02 -0.04 2.88 2.27 1macA1 ASN 183 HB3 -1.20 -0.01 -0.04 -0.04 2.79 1.50 1macA1 ASN 183 HD21 -0.26 0.44 0.04 -0.04 7.03 7.20 1macA1 ASN 183 HD22 -0.42 -0.01 -0.06 -0.04 7.74 7.20 1macA1 GLY 184 H -0.32 0.61 0.28 -0.55 8.43 8.46 1macA1 GLY 184 HA2 0.16 0.36 0.79 -0.51 4.01 4.81 1macA1 GLY 184 HA3 -0.01 -0.11 0.24 -0.51 4.01 3.63 1macA1 THR 185 H 0.07 0.54 0.27 -0.55 8.28 8.61 1macA1 THR 185 HA 0.01 0.13 1.06 -0.75 4.39 4.83 1macA1 THR 185 HB 0.02 0.01 -0.12 -0.04 4.32 4.19 1macA1 THR 185 HG23 0.00 0.00 0.02 -0.04 1.22 1.20 1macA1 GLY 186 H 0.02 0.15 0.12 -0.55 8.43 8.17 1macA1 GLY 186 HA2 0.03 0.00 0.33 -0.51 4.01 3.86 1macA1 GLY 186 HA3 0.03 0.19 0.49 -0.51 4.01 4.21 1macA1 VAL 187 H 0.06 0.06 -0.11 -0.55 8.24 7.70 1macA1 VAL 187 HA 0.13 0.23 0.57 -0.75 4.13 4.31 1macA1 VAL 187 HB 0.55 -0.04 0.08 -0.04 2.12 2.68 1macA1 VAL 187 HG13 0.18 0.06 -0.18 -0.04 0.97 1.00 1macA1 VAL 187 HG23 0.20 0.01 -0.29 -0.04 0.95 0.83 1macA1 ASP 188 H 0.04 0.05 0.01 -0.55 8.40 7.95 1macA1 ASP 188 HA -0.02 0.17 0.11 -0.75 4.63 4.14 1macA1 ASP 188 HB2 0.01 0.07 -0.02 -0.04 2.71 2.73 1macA1 ASP 188 HB3 -0.01 0.03 -0.12 -0.04 2.70 2.56 1macA1 ASP 189 H 0.05 0.07 -0.40 -0.55 8.40 7.58 1macA1 ASP 189 HA 0.02 0.07 0.30 -0.75 4.63 4.28 1macA1 ASP 189 HB2 0.04 0.07 -0.03 -0.04 2.71 2.75 1macA1 ASP 189 HB3 0.03 -0.00 0.02 -0.04 2.70 2.70 1macA1 TRP 190 H 0.22 0.57 -0.26 -0.55 7.97 7.96 1macA1 TRP 190 HA -0.06 0.09 0.58 -0.75 4.62 4.48 1macA1 TRP 190 HB2 -0.04 -0.06 0.04 -0.04 3.23 3.14 1macA1 TRP 190 HB3 -0.04 0.07 0.18 -0.04 3.23 3.40 1macA1 TRP 190 HD1 -0.07 0.03 -0.00 -0.04 7.22 7.14 1macA1 TRP 190 HE1 -0.08 -0.00 -0.10 -0.04 10.20 9.98 1macA1 TRP 190 HE3 -0.00 -0.04 -0.07 -0.04 7.59 7.43 1macA1 TRP 190 HZ2 0.00 0.01 -0.15 -0.04 7.44 7.26 1macA1 TRP 190 HZ3 0.25 -0.02 -0.14 -0.04 7.13 7.18 1macA1 TRP 190 HH2 0.23 0.00 -0.16 -0.04 7.19 7.22 1macA1 LEU 191 H -0.04 0.27 -0.10 -0.55 8.37 7.95 1macA1 LEU 191 HA -0.58 0.12 0.49 -0.75 4.35 3.63 1macA1 LEU 191 HB2 -0.26 -0.07 -0.17 -0.04 1.64 1.10 1macA1 LEU 191 HB3 -0.36 -0.02 -0.14 -0.04 1.64 1.08 1macA1 LEU 191 HG -0.84 0.00 -0.25 -0.04 1.64 0.52 1macA1 LEU 191 HD13 -2.17 0.02 -0.25 -0.04 0.93 -1.51 1macA1 LEU 191 HD23 -0.59 -0.01 -0.19 -0.04 0.89 0.07 1macA1 GLY 192 H -0.08 0.67 -0.09 -0.55 8.43 8.38 1macA1 GLY 192 HA2 -0.06 0.08 0.34 -0.51 4.01 3.85 1macA1 GLY 192 HA3 -0.10 0.07 0.52 -0.51 4.01 3.99 1macA1 SER 193 H -0.05 0.14 0.11 -0.55 8.46 8.11 1macA1 SER 193 HA -0.04 0.08 0.78 -0.75 4.49 4.56 1macA1 SER 193 HB2 -0.04 -0.01 0.10 -0.04 3.95 3.96 1macA1 SER 193 HB3 -0.04 0.13 -0.09 -0.04 3.93 3.89 1macA1 TYR 194 H 0.01 0.16 0.16 -0.55 8.29 8.08 1macA1 TYR 194 HA -0.15 0.25 0.54 -0.75 4.56 4.45 1macA1 TYR 194 HB2 -0.22 0.08 0.14 -0.04 3.06 3.02 1macA1 TYR 194 HB3 -0.23 0.04 0.18 -0.04 2.98 2.92 1macA1 TYR 194 HD2 -0.37 0.22 0.00 -0.04 7.15 6.96 1macA1 TYR 194 HE2 -0.81 0.11 -0.10 -0.04 6.85 6.01 1macA1 ASN 195 H -0.30 0.21 0.16 -0.55 8.53 8.06 1macA1 ASN 195 HA -0.24 0.19 0.68 -0.75 4.76 4.64 1macA1 ASN 195 HB2 -0.15 0.03 0.16 -0.04 2.88 2.89 1macA1 ASN 195 HB3 -0.13 0.03 0.06 -0.04 2.79 2.71 1macA1 ASN 195 HD21 -0.07 0.01 0.05 -0.04 7.03 6.98 1macA1 ASN 195 HD22 -0.08 0.03 0.05 -0.04 7.74 7.70 1macA1 GLY 196 H -2.34 0.07 -0.33 -0.55 8.43 5.29 1macA1 GLY 196 HA2 -0.52 0.04 0.18 -0.51 4.01 3.20 1macA1 GLY 196 HA3 -0.15 0.15 0.45 -0.51 4.01 3.94 1macA1 ALA 197 H -0.38 -0.11 -0.46 -0.55 8.40 6.90 1macA1 ALA 197 HA -0.02 0.06 0.34 -0.75 4.34 3.97 1macA1 ALA 197 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40 1macA1 ASN 198 H 0.03 0.26 0.21 -0.55 8.53 8.48 1macA1 ASN 198 HA 0.01 -0.02 0.22 -0.75 4.76 4.22 1macA1 ASN 198 HB2 0.07 0.11 0.22 -0.04 2.88 3.23 1macA1 ASN 198 HB3 0.25 0.17 -0.46 -0.04 2.79 2.71 1macA1 ASN 198 HD21 0.04 -0.06 0.02 -0.04 7.03 6.99 1macA1 ASN 198 HD22 0.15 0.50 -0.04 -0.04 7.74 8.32 1macA1 PRO 199 HA -0.10 0.32 0.56 -0.51 4.44 4.71 1macA1 PRO 199 HB2 -0.53 0.03 -0.06 -0.04 2.28 1.67 1macA1 PRO 199 HB3 -0.11 -0.02 0.05 -0.04 2.02 1.90 1macA1 PRO 199 HG2 0.07 0.01 0.04 -0.04 2.03 2.11 1macA1 PRO 199 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 1macA1 PRO 199 HD2 0.00 0.04 0.20 -0.04 3.68 3.88 1macA1 PRO 199 HD3 0.01 0.14 0.55 -0.04 3.65 4.32 1macA1 LEU 200 H -0.29 0.50 0.34 -0.55 8.37 8.38 1macA1 LEU 200 HA -0.20 0.17 0.83 -0.75 4.35 4.40 1macA1 LEU 200 HB2 -0.12 -0.05 0.02 -0.04 1.64 1.45 1macA1 LEU 200 HB3 -0.10 -0.04 -0.03 -0.04 1.64 1.43 1macA1 LEU 200 HG -0.02 -0.03 -0.43 -0.04 1.64 1.12 1macA1 LEU 200 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.71 1macA1 LEU 200 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.72 1macA1 TYR 201 H 0.00 0.24 0.17 -0.55 8.29 8.15 1macA1 TYR 201 HA 0.00 0.39 1.20 -0.75 4.56 5.39 1macA1 TYR 201 HB2 -0.03 -0.02 -0.01 -0.04 3.06 2.95 1macA1 TYR 201 HB3 -0.02 0.05 -0.10 -0.04 2.98 2.87 1macA1 TYR 201 HD2 -0.00 0.09 -0.16 -0.04 7.15 7.03 1macA1 TYR 201 HE2 0.01 0.01 -0.14 -0.04 6.85 6.69 1macA1 ALA 202 H 0.14 0.54 0.33 -0.55 8.40 8.86 1macA1 ALA 202 HA -0.10 0.25 0.92 -0.75 4.34 4.66 1macA1 ALA 202 HB3 0.02 -0.04 0.05 -0.04 1.41 1.41 1macA1 GLU 203 H -0.29 0.85 0.32 -0.55 8.60 8.93 1macA1 GLU 203 HA 0.03 0.32 1.36 -0.75 4.29 5.25 1macA1 GLU 203 HB2 -0.10 0.00 0.04 -0.04 2.09 2.00 1macA1 GLU 203 HB3 0.24 0.01 -0.06 -0.04 1.99 2.14 1macA1 GLU 203 HG2 0.01 0.04 -0.09 -0.04 2.34 2.25 1macA1 GLU 203 HG3 -0.02 -0.04 -0.43 -0.04 2.34 1.81 1macA1 TYR 204 H 0.22 0.80 0.35 -0.55 8.29 9.11 1macA1 TYR 204 HA 0.10 0.18 1.21 -0.75 4.56 5.30 1macA1 TYR 204 HB2 -0.10 -0.05 0.07 -0.04 3.06 2.94 1macA1 TYR 204 HB3 -0.05 0.04 -0.00 -0.04 2.98 2.92 1macA1 TYR 204 HD2 0.00 0.07 -0.12 -0.04 7.15 7.06 1macA1 TYR 204 HE2 0.14 0.03 -0.18 -0.04 6.85 6.79 1macA1 ASP 205 H -0.02 0.59 0.37 -0.55 8.40 8.79 1macA1 ASP 205 HA -0.06 0.23 0.96 -0.75 4.63 5.01 1macA1 ASP 205 HB2 -0.61 -0.07 0.04 -0.04 2.71 2.03 1macA1 ASP 205 HB3 -0.25 -0.07 0.12 -0.04 2.70 2.46 1macA1 TRP 206 H -0.44 0.17 0.33 -0.55 7.97 7.49 1macA1 TRP 206 HA -0.26 0.21 0.55 -0.75 4.62 4.37 1macA1 TRP 206 HB2 -0.68 0.02 0.02 -0.04 3.23 2.55 1macA1 TRP 206 HB3 -0.40 0.14 0.05 -0.04 3.23 2.97 1macA1 TRP 206 HD1 0.03 0.10 -0.25 -0.04 7.22 7.05 1macA1 TRP 206 HE1 0.09 0.01 -0.08 -0.04 10.20 10.18 1macA1 TRP 206 HE3 0.13 0.02 -0.53 -0.04 7.59 7.16 1macA1 TRP 206 HZ2 0.08 0.01 -0.13 -0.04 7.44 7.36 1macA1 TRP 206 HZ3 0.14 -0.02 -0.30 -0.04 7.13 6.91 1macA1 TRP 206 HH2 0.09 -0.01 -0.19 -0.04 7.19 7.04 1macA1 VAL 207 H -0.04 0.77 0.39 -0.55 8.24 8.81 1macA1 VAL 207 HA 0.20 0.28 1.00 -0.75 4.13 4.87 1macA1 VAL 207 HB 0.12 -0.09 0.05 -0.04 2.12 2.17 1macA1 VAL 207 HG13 0.44 0.01 -0.11 -0.04 0.97 1.27 1macA1 VAL 207 HG23 0.13 -0.00 -0.18 -0.04 0.95 0.85 1macA1 LYS 208 H 0.38 0.56 0.32 -0.55 8.42 9.12 1macA1 LYS 208 HA 0.25 0.32 1.07 -0.75 4.32 5.21 1macA1 LYS 208 HB2 0.55 -0.06 -0.11 -0.04 1.87 2.21 1macA1 LYS 208 HB3 0.29 -0.05 0.01 -0.04 1.79 2.00 1macA1 LYS 208 HG2 0.26 0.13 -0.03 -0.04 1.46 1.77 1macA1 LYS 208 HG3 0.55 -0.04 -0.07 -0.04 1.46 1.87 1macA1 LYS 208 HD2 0.10 -0.05 -0.12 -0.04 1.69 1.58 1macA1 LYS 208 HD3 0.03 0.03 -0.15 -0.04 1.68 1.55 1macA1 LYS 208 HE2 -0.19 0.01 -0.09 -0.04 2.99 2.68 1macA1 LYS 208 HE3 -0.31 -0.00 -0.10 -0.04 2.99 2.54 1macA1 TYR 209 H 0.33 0.53 0.35 -0.55 8.29 8.96 1macA1 TYR 209 HA -0.05 0.40 1.30 -0.75 4.56 5.46 1macA1 TYR 209 HB2 -0.12 -0.01 0.02 -0.04 3.06 2.91 1macA1 TYR 209 HB3 0.19 -0.10 0.17 -0.04 2.98 3.20 1macA1 TYR 209 HD2 -0.46 -0.02 -0.12 -0.04 7.15 6.51 1macA1 TYR 209 HE2 0.00 0.04 -0.28 -0.04 6.85 6.57 1macA1 THR 210 H -0.36 0.65 0.28 -0.55 8.28 8.31 1macA1 THR 210 HA -0.27 0.21 1.04 -0.75 4.39 4.61 1macA1 THR 210 HB -0.13 -0.10 0.20 -0.04 4.32 4.25 1macA1 THR 210 HG23 -0.10 0.05 -0.15 -0.04 1.22 0.98 1macA1 SER 211 H -0.32 0.65 0.21 -0.55 8.46 8.45 1macA1 SER 211 HA -0.36 0.19 0.50 -0.75 4.49 4.06 1macA1 SER 211 HB2 0.08 -0.13 0.20 -0.04 3.95 4.06 1macA1 SER 211 HB3 0.05 0.01 0.12 -0.04 3.93 4.07 1macA1 ASN 212 H 0.03 0.10 0.11 -0.55 8.53 8.22 1macA1 ASN 212 HA 0.02 -0.01 0.18 -0.75 4.76 4.20 1macA1 ASN 212 HB2 -0.02 0.24 0.29 -0.04 2.88 3.35 1macA1 ASN 212 HB3 -0.01 -0.05 0.08 -0.04 2.79 2.77 1macA1 ASN 212 HD21 -0.01 -0.08 -0.03 -0.04 7.03 6.86 1macA1 ASN 212 HD22 -0.02 0.04 0.00 -0.04 7.74 7.72