============================================================================= 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 13 1.000 44.009 73.733 86.625 -99.200 -91.000 TYR 25 0.840 45.105 56.278 100.088 -99.200 -91.000 TYR 33 0.840 44.265 64.835 83.589 -99.200 -91.000 TYR 39 0.840 44.927 76.426 77.474 -99.200 -91.000 TYR 48 0.840 39.264 61.346 79.478 -99.200 -91.000 TRP 56 1.040 49.823 61.151 88.971 -99.200 -91.000 TRP6 56 1.020 47.683 60.570 89.779 -99.200 -91.000 PHE 59 1.000 53.470 62.187 83.570 -99.200 -91.000 PHE 85 1.000 43.317 64.467 67.057 -99.200 -91.000 TYR 91 0.840 43.344 61.117 50.695 -99.200 -91.000 TYR 97 0.840 45.992 57.867 38.823 -99.200 -91.000 HIS 98 0.900 46.136 49.069 42.683 -99.200 -91.000 TYR 106 0.840 41.314 56.861 61.458 -99.200 -91.000 TRP 117 1.040 46.628 65.968 58.298 -99.200 -91.000 TRP6 117 1.020 44.382 65.245 58.213 -99.200 -91.000 HIS 140 0.900 42.589 68.713 27.638 -99.200 -91.000 TYR 143 0.840 32.966 59.829 25.053 -99.200 -91.000 PHE 146 1.000 43.301 63.340 36.597 -99.200 -91.000 TYR 147 0.840 40.188 59.813 28.822 -99.200 -91.000 TYR 155 0.840 45.696 65.459 22.259 -99.200 -91.000 TYR 161 0.840 46.530 74.155 12.733 -99.200 -91.000 TRP 176 1.040 50.641 61.616 27.838 -99.200 -91.000 TRP6 176 1.020 48.388 60.919 27.746 -99.200 -91.000 HIS 189 0.900 44.364 55.234 -0.695 -99.200 -91.000 TYR 196 0.840 41.971 40.896 4.353 -99.200 -91.000 PHE 201 1.000 39.787 50.921 2.789 -99.200 -91.000 TYR 205 0.840 42.442 56.470 5.149 -99.200 -91.000 TYR 207 0.840 43.074 62.767 13.905 -99.200 -91.000 PHE 213 1.000 48.425 47.430 7.122 -99.200 -91.000 TYR 217 0.840 42.327 30.777 2.685 -99.200 -91.000 TYR 219 0.840 50.567 35.074 2.214 -99.200 -91.000 TRP 235 1.040 54.629 55.563 4.748 -99.200 -91.000 TRP6 235 1.020 52.579 55.257 3.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ridA1 CYS 1 HA -0.06 -0.12 -0.18 -0.75 4.58 3.46 1ridA1 CYS 1 HB2 -0.08 -0.03 -0.05 -0.04 2.97 2.77 1ridA1 CYS 1 HB3 -0.11 0.09 -0.13 -0.04 2.97 2.77 1ridA1 CYS 2 H -0.22 0.13 -0.14 -0.55 8.50 7.72 1ridA1 CYS 2 HA -0.41 0.14 0.81 -0.75 4.58 4.36 1ridA1 CYS 2 HB2 -0.26 0.17 -0.16 -0.04 2.97 2.68 1ridA1 CYS 2 HB3 -0.37 0.13 -0.16 -0.04 2.97 2.52 1ridA1 THR 3 H -0.61 0.06 0.06 -0.55 8.28 7.24 1ridA1 THR 3 HA -0.13 0.16 0.72 -0.75 4.39 4.38 1ridA1 THR 3 HB -0.08 0.09 0.06 -0.04 4.32 4.35 1ridA1 THR 3 HG23 -0.04 -0.04 0.07 -0.04 1.22 1.17 1ridA1 ILE 4 H 0.06 0.06 0.13 -0.55 8.25 7.95 1ridA1 ILE 4 HA 0.14 0.08 0.43 -0.75 4.18 4.08 1ridA1 ILE 4 HB 0.09 0.09 0.09 -0.04 1.89 2.12 1ridA1 ILE 4 HG12 0.06 -0.07 0.09 -0.04 1.49 1.53 1ridA1 ILE 4 HG13 0.14 0.02 -0.02 -0.04 1.21 1.31 1ridA1 ILE 4 HG23 0.04 -0.01 0.06 -0.04 0.93 0.97 1ridA1 ILE 4 HD13 0.06 0.01 -0.02 -0.04 0.88 0.89 1ridA1 PRO 5 HA -0.01 0.05 0.36 -0.51 4.44 4.33 1ridA1 PRO 5 HB2 -0.02 0.09 0.13 -0.04 2.28 2.43 1ridA1 PRO 5 HB3 -0.02 -0.01 0.15 -0.04 2.02 2.09 1ridA1 PRO 5 HG2 0.05 0.06 0.05 -0.04 2.03 2.15 1ridA1 PRO 5 HG3 0.05 0.05 0.10 -0.04 2.03 2.19 1ridA1 PRO 5 HD2 0.09 0.06 0.19 -0.04 3.68 3.98 1ridA1 PRO 5 HD3 0.12 0.13 0.21 -0.04 3.65 4.07 1ridA1 SER 6 H -0.18 0.05 0.15 -0.55 8.46 7.93 1ridA1 SER 6 HA -0.05 0.07 0.52 -0.75 4.49 4.28 1ridA1 SER 6 HB2 -0.17 0.00 0.05 -0.04 3.95 3.79 1ridA1 SER 6 HB3 -0.28 -0.04 0.11 -0.04 3.93 3.67 1ridA1 ARG 7 H -0.02 0.06 0.18 -0.55 8.46 8.13 1ridA1 ARG 7 HA -0.01 0.16 0.77 -0.75 4.34 4.51 1ridA1 ARG 7 HB2 0.03 -0.01 0.12 -0.04 1.90 2.00 1ridA1 ARG 7 HB3 0.01 0.01 0.10 -0.04 1.80 1.88 1ridA1 ARG 7 HG2 0.01 -0.03 -0.08 -0.04 1.67 1.53 1ridA1 ARG 7 HG3 0.02 0.02 0.00 -0.04 1.67 1.67 1ridA1 ARG 7 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 1ridA1 ARG 7 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1ridA1 PRO 8 HA -0.03 -0.05 0.36 -0.51 4.44 4.21 1ridA1 PRO 8 HB2 -0.13 -0.02 -0.09 -0.04 2.28 2.01 1ridA1 PRO 8 HB3 -0.06 0.11 0.02 -0.04 2.02 2.04 1ridA1 PRO 8 HG2 -0.03 0.07 0.07 -0.04 2.03 2.09 1ridA1 PRO 8 HG3 -0.01 0.05 0.09 -0.04 2.03 2.13 1ridA1 PRO 8 HD2 -0.05 -0.09 0.21 -0.04 3.68 3.70 1ridA1 PRO 8 HD3 0.00 0.11 0.20 -0.04 3.65 3.92 1ridA1 ILE 9 H -0.03 0.09 0.15 -0.55 8.25 7.91 1ridA1 ILE 9 HA -0.01 0.14 0.69 -0.75 4.18 4.23 1ridA1 ILE 9 HB 0.01 -0.00 0.08 -0.04 1.89 1.93 1ridA1 ILE 9 HG12 0.02 0.03 0.01 -0.04 1.49 1.51 1ridA1 ILE 9 HG13 0.00 -0.01 -0.00 -0.04 1.21 1.16 1ridA1 ILE 9 HG23 0.03 -0.00 0.03 -0.04 0.93 0.96 1ridA1 ILE 9 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 1ridA1 ASN 10 H 0.01 0.10 0.13 -0.55 8.53 8.23 1ridA1 ASN 10 HA -0.05 -0.02 0.38 -0.75 4.76 4.32 1ridA1 ASN 10 HB2 0.05 0.12 -0.03 -0.04 2.88 2.99 1ridA1 ASN 10 HB3 0.15 0.03 0.17 -0.04 2.79 3.10 1ridA1 ASN 10 HD21 0.06 -0.01 -0.02 -0.04 7.03 7.01 1ridA1 ASN 10 HD22 0.05 0.03 -0.11 -0.04 7.74 7.67 1ridA1 MET 11 H -0.26 0.17 0.05 -0.55 8.47 7.88 1ridA1 MET 11 HA -0.21 0.11 0.59 -0.75 4.52 4.25 1ridA1 MET 11 HB2 -0.21 0.07 -0.66 -0.04 2.15 1.31 1ridA1 MET 11 HB3 -0.40 0.12 -0.18 -0.04 2.03 1.53 1ridA1 MET 11 HG2 -0.26 -0.27 0.08 -0.04 2.63 2.13 1ridA1 MET 11 HG3 -0.15 0.04 0.10 -0.04 2.56 2.50 1ridA1 MET 11 HE3 -0.36 0.02 -0.09 -0.04 2.10 1.62 1ridA1 LYS 12 H -0.35 0.05 0.01 -0.55 8.42 7.58 1ridA1 LYS 12 HA -0.15 0.16 0.59 -0.75 4.32 4.16 1ridA1 LYS 12 HB2 -0.08 0.02 -0.15 -0.04 1.87 1.62 1ridA1 LYS 12 HB3 -0.16 -0.00 -0.16 -0.04 1.79 1.43 1ridA1 LYS 12 HG2 -0.49 -0.09 -0.05 -0.04 1.46 0.79 1ridA1 LYS 12 HG3 -1.12 0.01 -0.12 -0.04 1.46 0.18 1ridA1 LYS 12 HD2 -0.30 0.01 -0.12 -0.04 1.69 1.24 1ridA1 LYS 12 HD3 -0.25 0.09 -0.16 -0.04 1.68 1.32 1ridA1 LYS 12 HE2 -0.45 -0.27 0.08 -0.04 2.99 2.31 1ridA1 LYS 12 HE3 -1.15 0.01 -0.03 -0.04 2.99 1.79 1ridA1 PHE 13 H 0.14 0.60 0.36 -0.55 8.34 8.89 1ridA1 PHE 13 HA 0.00 0.18 0.87 -0.75 4.62 4.92 1ridA1 PHE 13 HB2 -0.03 0.03 0.04 -0.04 3.15 3.15 1ridA1 PHE 13 HB3 -0.02 -0.01 0.03 -0.04 3.06 3.02 1ridA1 PHE 13 HD2 -0.07 -0.00 0.02 -0.04 7.28 7.19 1ridA1 PHE 13 HE2 -0.08 -0.02 0.00 -0.04 7.38 7.25 1ridA1 PHE 13 HZ -0.06 -0.05 0.00 -0.04 7.32 7.18 1ridA1 LYS 14 H 0.17 0.21 0.15 -0.55 8.42 8.40 1ridA1 LYS 14 HA 0.03 0.22 1.07 -0.75 4.32 4.88 1ridA1 LYS 14 HB2 -0.03 0.01 0.19 -0.04 1.87 2.00 1ridA1 LYS 14 HB3 -0.11 0.04 0.08 -0.04 1.79 1.77 1ridA1 LYS 14 HG2 -0.37 0.05 -0.17 -0.04 1.46 0.93 1ridA1 LYS 14 HG3 0.04 -0.06 -0.13 -0.04 1.46 1.27 1ridA1 LYS 14 HD2 -0.11 0.02 0.05 -0.04 1.69 1.61 1ridA1 LYS 14 HD3 -0.25 -0.01 -0.02 -0.04 1.68 1.36 1ridA1 LYS 14 HE2 -0.49 0.01 -0.01 -0.04 2.99 2.46 1ridA1 LYS 14 HE3 -0.37 -0.02 -0.07 -0.04 2.99 2.50 1ridA1 ASN 15 H 0.00 0.25 -0.04 -0.55 8.53 8.20 1ridA1 ASN 15 HA -0.01 0.10 0.55 -0.75 4.76 4.64 1ridA1 ASN 15 HB2 -0.00 0.06 -0.23 -0.04 2.88 2.67 1ridA1 ASN 15 HB3 -0.00 -0.01 0.06 -0.04 2.79 2.80 1ridA1 ASN 15 HD21 -0.02 -0.01 -0.05 -0.04 7.03 6.90 1ridA1 ASN 15 HD22 -0.02 -0.00 -0.02 -0.04 7.74 7.65 1ridA1 SER 16 H -0.03 0.33 -0.00 -0.55 8.46 8.21 1ridA1 SER 16 HA -0.03 0.09 0.51 -0.75 4.49 4.31 1ridA1 SER 16 HB2 -0.07 -0.01 0.05 -0.04 3.95 3.88 1ridA1 SER 16 HB3 -0.06 0.17 -0.06 -0.04 3.93 3.95 1ridA1 VAL 17 H -0.03 0.17 0.10 -0.55 8.24 7.93 1ridA1 VAL 17 HA -0.02 0.03 0.28 -0.75 4.13 3.66 1ridA1 VAL 17 HB -0.03 0.04 -0.01 -0.04 2.12 2.07 1ridA1 VAL 17 HG13 -0.02 0.01 0.07 -0.04 0.97 0.99 1ridA1 VAL 17 HG23 -0.03 0.00 0.08 -0.04 0.95 0.96 1ridA1 GLU 18 H -0.03 1.56 0.93 -0.55 8.60 10.52 1ridA1 GLU 18 HA -0.01 0.15 0.89 -0.75 4.29 4.57 1ridA1 GLU 18 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.06 1ridA1 GLU 18 HB3 0.00 -0.05 0.09 -0.04 1.99 1.99 1ridA1 GLU 18 HG2 0.01 -0.02 0.01 -0.04 2.34 2.29 1ridA1 GLU 18 HG3 -0.00 0.03 0.13 -0.04 2.34 2.45 1ridA1 THR 19 H -0.00 0.21 -0.16 -0.55 8.28 7.78 1ridA1 THR 19 HA -0.00 0.21 0.91 -0.75 4.39 4.76 1ridA1 THR 19 HB -0.01 -0.02 0.12 -0.04 4.32 4.38 1ridA1 THR 19 HG23 -0.00 0.03 0.01 -0.04 1.22 1.22 1ridA1 ASP 20 H 0.02 0.20 -0.11 -0.55 8.40 7.95 1ridA1 ASP 20 HA 0.02 0.18 0.89 -0.75 4.63 4.97 1ridA1 ASP 20 HB2 0.03 0.02 -0.12 -0.04 2.71 2.59 1ridA1 ASP 20 HB3 0.03 -0.00 -0.04 -0.04 2.70 2.65 1ridA1 ALA 21 H 0.03 0.09 0.10 -0.55 8.40 8.07 1ridA1 ALA 21 HA 0.03 0.13 0.55 -0.75 4.34 4.30 1ridA1 ALA 21 HB3 0.03 -0.01 0.10 -0.04 1.41 1.48 1ridA1 ASN 22 H 0.05 0.06 0.06 -0.55 8.53 8.15 1ridA1 ASN 22 HA 0.09 0.14 0.69 -0.75 4.76 4.93 1ridA1 ASN 22 HB2 0.08 -0.06 0.15 -0.04 2.88 3.00 1ridA1 ASN 22 HB3 0.20 0.10 -0.00 -0.04 2.79 3.04 1ridA1 ASN 22 HD21 0.06 0.01 -0.03 -0.04 7.03 7.03 1ridA1 ASN 22 HD22 0.05 -0.04 0.01 -0.04 7.74 7.72 1ridA1 ALA 23 H 0.09 0.18 -0.05 -0.55 8.40 8.08 1ridA1 ALA 23 HA 0.09 0.11 0.61 -0.75 4.34 4.40 1ridA1 ALA 23 HB3 0.08 0.02 -0.05 -0.04 1.41 1.42 1ridA1 ASN 24 H 0.14 0.08 0.06 -0.55 8.53 8.26 1ridA1 ASN 24 HA 0.11 0.01 0.29 -0.75 4.76 4.42 1ridA1 ASN 24 HB2 0.02 0.07 -0.11 -0.04 2.88 2.82 1ridA1 ASN 24 HB3 0.12 -0.04 -0.00 -0.04 2.79 2.83 1ridA1 ASN 24 HD21 0.42 0.01 0.00 -0.04 7.03 7.42 1ridA1 ASN 24 HD22 0.33 0.10 -0.00 -0.04 7.74 8.13 1ridA1 TYR 25 H 0.13 0.08 0.01 -0.55 8.29 7.95 1ridA1 TYR 25 HA -0.04 0.12 0.62 -0.75 4.56 4.51 1ridA1 TYR 25 HB2 -0.01 0.06 0.04 -0.04 3.06 3.11 1ridA1 TYR 25 HB3 -0.02 -0.15 0.20 -0.04 2.98 2.97 1ridA1 TYR 25 HD2 -0.01 0.11 -0.11 -0.04 7.15 7.10 1ridA1 TYR 25 HE2 -0.00 -0.05 -0.05 -0.04 6.85 6.71 1ridA1 ASN 26 H 0.17 0.22 0.11 -0.55 8.53 8.48 1ridA1 ASN 26 HA -0.01 0.16 0.81 -0.75 4.76 4.96 1ridA1 ASN 26 HB2 -0.00 0.00 0.05 -0.04 2.88 2.89 1ridA1 ASN 26 HB3 0.00 0.16 0.01 -0.04 2.79 2.92 1ridA1 ASN 26 HD21 0.08 0.01 0.03 -0.04 7.03 7.11 1ridA1 ASN 26 HD22 0.18 -0.11 0.05 -0.04 7.74 7.82 1ridA1 ILE 27 H -0.01 0.18 0.05 -0.55 8.25 7.92 1ridA1 ILE 27 HA 0.00 -0.01 0.38 -0.75 4.18 3.80 1ridA1 ILE 27 HB 0.01 0.10 0.07 -0.04 1.89 2.02 1ridA1 ILE 27 HG12 -0.00 0.01 0.06 -0.04 1.49 1.52 1ridA1 ILE 27 HG13 -0.00 -0.03 0.04 -0.04 1.21 1.17 1ridA1 ILE 27 HG23 0.01 -0.00 0.04 -0.04 0.93 0.93 1ridA1 ILE 27 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 1ridA1 GLY 28 H 0.02 0.02 -0.08 -0.55 8.43 7.83 1ridA1 GLY 28 HA2 0.02 -0.00 0.17 -0.51 4.01 3.69 1ridA1 GLY 28 HA3 0.02 0.19 0.67 -0.51 4.01 4.38 1ridA1 ASP 29 H 0.03 0.19 0.06 -0.55 8.40 8.14 1ridA1 ASP 29 HA 0.05 0.17 0.78 -0.75 4.63 4.87 1ridA1 ASP 29 HB2 0.05 -0.08 0.02 -0.04 2.71 2.65 1ridA1 ASP 29 HB3 0.15 0.04 -0.08 -0.04 2.70 2.77 1ridA1 THR 30 H 0.02 0.27 0.02 -0.55 8.28 8.05 1ridA1 THR 30 HA 0.04 0.36 0.91 -0.75 4.39 4.94 1ridA1 THR 30 HB -0.01 -0.04 0.12 -0.04 4.32 4.35 1ridA1 THR 30 HG23 0.02 0.01 -0.09 -0.04 1.22 1.11 1ridA1 ILE 31 H -0.04 0.71 0.19 -0.55 8.25 8.55 1ridA1 ILE 31 HA -0.12 0.27 1.23 -0.75 4.18 4.81 1ridA1 ILE 31 HB -0.41 -0.06 -0.08 -0.04 1.89 1.31 1ridA1 ILE 31 HG12 -0.02 0.02 -0.09 -0.04 1.49 1.36 1ridA1 ILE 31 HG13 0.01 -0.02 -0.16 -0.04 1.21 0.99 1ridA1 ILE 31 HG23 -0.17 0.03 0.08 -0.04 0.93 0.83 1ridA1 ILE 31 HD13 -0.23 -0.00 -0.07 -0.04 0.88 0.54 1ridA1 GLU 32 H -0.23 0.18 0.14 -0.55 8.60 8.14 1ridA1 GLU 32 HA -0.31 0.08 0.79 -0.75 4.29 4.10 1ridA1 GLU 32 HB2 -0.28 -0.03 0.05 -0.04 2.09 1.80 1ridA1 GLU 32 HB3 -0.50 0.10 0.02 -0.04 1.99 1.57 1ridA1 GLU 32 HG2 -1.22 0.01 -0.06 -0.04 2.34 1.03 1ridA1 GLU 32 HG3 -0.37 -0.02 -0.16 -0.04 2.34 1.75 1ridA1 TYR 33 H 0.29 0.15 0.17 -0.55 8.29 8.34 1ridA1 TYR 33 HA -0.01 0.29 0.98 -0.75 4.56 5.06 1ridA1 TYR 33 HB2 0.07 -0.02 0.01 -0.04 3.06 3.07 1ridA1 TYR 33 HB3 -0.02 0.02 -0.12 -0.04 2.98 2.81 1ridA1 TYR 33 HD2 -0.05 0.05 -0.24 -0.04 7.15 6.88 1ridA1 TYR 33 HE2 -0.21 0.02 -0.09 -0.04 6.85 6.52 1ridA1 LEU 34 H 0.16 0.79 0.35 -0.55 8.37 9.13 1ridA1 LEU 34 HA 0.09 0.15 0.93 -0.75 4.35 4.77 1ridA1 LEU 34 HB2 0.07 -0.02 0.07 -0.04 1.64 1.71 1ridA1 LEU 34 HB3 0.05 0.09 -0.03 -0.04 1.64 1.71 1ridA1 LEU 34 HG 0.03 -0.02 -0.22 -0.04 1.64 1.39 1ridA1 LEU 34 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 1ridA1 LEU 34 HD23 0.03 0.01 0.05 -0.04 0.89 0.94 1ridA1 CYS 35 H 0.06 0.20 0.13 -0.55 8.50 8.33 1ridA1 CYS 35 HA -0.02 0.13 0.85 -0.75 4.58 4.78 1ridA1 CYS 35 HB2 0.05 0.07 -0.03 -0.04 2.97 3.02 1ridA1 CYS 35 HB3 0.04 0.05 -0.03 -0.04 2.97 2.99 1ridA1 LEU 36 H -0.17 0.09 0.03 -0.55 8.37 7.77 1ridA1 LEU 36 HA 0.02 0.11 0.45 -0.75 4.35 4.17 1ridA1 LEU 36 HB2 -0.19 -0.01 0.02 -0.04 1.64 1.41 1ridA1 LEU 36 HB3 0.09 0.01 0.02 -0.04 1.64 1.71 1ridA1 LEU 36 HG -0.05 -0.01 0.00 -0.04 1.64 1.55 1ridA1 LEU 36 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1ridA1 LEU 36 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 1ridA1 PRO 37 HA 0.05 0.06 0.40 -0.51 4.44 4.44 1ridA1 PRO 37 HB2 0.07 -0.07 0.11 -0.04 2.28 2.35 1ridA1 PRO 37 HB3 0.04 0.03 0.07 -0.04 2.02 2.12 1ridA1 PRO 37 HG2 0.04 0.02 0.07 -0.04 2.03 2.13 1ridA1 PRO 37 HG3 0.03 0.04 0.09 -0.04 2.03 2.16 1ridA1 PRO 37 HD2 0.05 0.06 0.17 -0.04 3.68 3.93 1ridA1 PRO 37 HD3 0.03 0.14 0.17 -0.04 3.65 3.95 1ridA1 GLY 38 H 0.10 0.10 -0.14 -0.55 8.43 7.95 1ridA1 GLY 38 HA2 0.04 0.20 0.90 -0.51 4.01 4.64 1ridA1 GLY 38 HA3 0.01 -0.04 0.32 -0.51 4.01 3.79 1ridA1 TYR 39 H 0.12 0.43 -0.05 -0.55 8.29 8.24 1ridA1 TYR 39 HA -0.02 0.13 0.75 -0.75 4.56 4.67 1ridA1 TYR 39 HB2 0.01 0.17 -0.19 -0.04 3.06 3.00 1ridA1 TYR 39 HB3 -0.01 -0.05 -0.11 -0.04 2.98 2.77 1ridA1 TYR 39 HD2 -0.01 -0.02 -0.30 -0.04 7.15 6.78 1ridA1 TYR 39 HE2 -0.01 0.09 -0.12 -0.04 6.85 6.77 1ridA1 ARG 40 H 0.02 0.66 0.34 -0.55 8.46 8.93 1ridA1 ARG 40 HA 0.00 0.17 0.88 -0.75 4.34 4.64 1ridA1 ARG 40 HB2 -0.06 -0.10 -0.07 -0.04 1.90 1.62 1ridA1 ARG 40 HB3 -0.09 -0.02 0.20 -0.04 1.80 1.85 1ridA1 ARG 40 HG2 -0.04 -0.06 -0.17 -0.04 1.67 1.36 1ridA1 ARG 40 HG3 -0.06 -0.03 -0.18 -0.04 1.67 1.36 1ridA1 ARG 40 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 1ridA1 ARG 40 HD3 -0.01 -0.06 -0.15 -0.04 3.22 2.96 1ridA1 LYS 41 H -0.10 0.00 0.27 -0.55 8.42 8.04 1ridA1 LYS 41 HA -0.06 0.31 0.93 -0.75 4.32 4.75 1ridA1 LYS 41 HB2 -0.14 -0.67 0.30 -0.04 1.87 1.32 1ridA1 LYS 41 HB3 -0.11 0.22 0.26 -0.04 1.79 2.11 1ridA1 LYS 41 HG2 -0.06 0.08 -0.04 -0.04 1.46 1.40 1ridA1 LYS 41 HG3 -0.04 -0.00 0.01 -0.04 1.46 1.39 1ridA1 LYS 41 HD2 -0.10 -0.05 0.01 -0.04 1.69 1.51 1ridA1 LYS 41 HD3 -0.09 0.08 0.01 -0.04 1.68 1.65 1ridA1 LYS 41 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 1ridA1 LYS 41 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1ridA1 GLN 42 H -0.10 0.40 0.22 -0.55 8.47 8.45 1ridA1 GLN 42 HA -0.10 0.20 0.95 -0.75 4.36 4.65 1ridA1 GLN 42 HB2 -0.06 -0.03 -0.10 -0.04 2.15 1.92 1ridA1 GLN 42 HB3 -0.05 0.15 0.00 -0.04 2.02 2.09 1ridA1 GLN 42 HG2 -0.05 -0.01 -0.24 -0.04 2.40 2.05 1ridA1 GLN 42 HG3 -0.04 0.00 -0.17 -0.04 2.39 2.15 1ridA1 GLN 42 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.89 1ridA1 GLN 42 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.61 1ridA1 LYS 43 H -0.06 0.12 0.07 -0.55 8.42 7.99 1ridA1 LYS 43 HA -0.07 -0.11 0.36 -0.75 4.32 3.75 1ridA1 LYS 43 HB2 -0.03 0.06 -0.07 -0.04 1.87 1.79 1ridA1 LYS 43 HB3 -0.04 -0.04 -0.02 -0.04 1.79 1.64 1ridA1 LYS 43 HG2 -0.06 -0.01 0.08 -0.04 1.46 1.43 1ridA1 LYS 43 HG3 -0.03 0.04 0.06 -0.04 1.46 1.48 1ridA1 LYS 43 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.59 1ridA1 LYS 43 HD3 -0.02 0.02 0.00 -0.04 1.68 1.63 1ridA1 LYS 43 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.91 1ridA1 LYS 43 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1ridA1 MET 44 H -0.02 0.01 0.12 -0.55 8.47 8.03 1ridA1 MET 44 HA 0.01 -0.10 0.43 -0.75 4.52 4.10 1ridA1 MET 44 HB2 0.02 0.20 0.48 -0.04 2.15 2.81 1ridA1 MET 44 HB3 0.03 0.02 0.19 -0.04 2.03 2.23 1ridA1 MET 44 HG2 -0.01 -0.03 0.01 -0.04 2.63 2.56 1ridA1 MET 44 HG3 -0.00 -0.06 -0.00 -0.04 2.56 2.46 1ridA1 MET 44 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.03 1ridA1 GLY 45 H 0.00 -0.02 0.16 -0.55 8.43 8.02 1ridA1 GLY 45 HA2 0.03 -0.12 0.31 -0.51 4.01 3.72 1ridA1 GLY 45 HA3 0.01 0.14 0.61 -0.51 4.01 4.26 1ridA1 PRO 46 HA -0.04 0.14 0.38 -0.51 4.44 4.40 1ridA1 PRO 46 HB2 -0.02 -0.01 -0.04 -0.04 2.28 2.18 1ridA1 PRO 46 HB3 -0.01 0.03 0.03 -0.04 2.02 2.02 1ridA1 PRO 46 HG2 0.00 -0.02 0.12 -0.04 2.03 2.09 1ridA1 PRO 46 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 1ridA1 PRO 46 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 1ridA1 PRO 46 HD3 0.01 -0.01 0.28 -0.04 3.65 3.88 1ridA1 ILE 47 H -0.02 0.06 0.03 -0.55 8.25 7.77 1ridA1 ILE 47 HA -0.14 0.17 0.75 -0.75 4.18 4.20 1ridA1 ILE 47 HB 0.05 -0.13 0.15 -0.04 1.89 1.93 1ridA1 ILE 47 HG12 0.02 -0.05 0.04 -0.04 1.49 1.46 1ridA1 ILE 47 HG13 0.03 0.11 -0.04 -0.04 1.21 1.27 1ridA1 ILE 47 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 1ridA1 ILE 47 HD13 0.05 -0.00 -0.02 -0.04 0.88 0.87 1ridA1 TYR 48 H 0.13 0.04 0.08 -0.55 8.29 7.98 1ridA1 TYR 48 HA 0.07 0.10 0.46 -0.75 4.56 4.43 1ridA1 TYR 48 HB2 -0.02 -0.03 0.02 -0.04 3.06 2.98 1ridA1 TYR 48 HB3 -0.10 0.24 0.22 -0.04 2.98 3.30 1ridA1 TYR 48 HD2 0.02 -0.07 0.10 -0.04 7.15 7.15 1ridA1 TYR 48 HE2 0.03 0.07 0.04 -0.04 6.85 6.95 1ridA1 ALA 49 H -0.06 0.36 0.24 -0.55 8.40 8.39 1ridA1 ALA 49 HA 0.09 0.03 0.42 -0.75 4.34 4.12 1ridA1 ALA 49 HB3 -0.27 -0.01 0.05 -0.04 1.41 1.14 1ridA1 LYS 50 H 0.15 0.27 0.28 -0.55 8.42 8.56 1ridA1 LYS 50 HA 0.12 0.29 0.98 -0.75 4.32 4.95 1ridA1 LYS 50 HB2 0.09 0.15 0.16 -0.04 1.87 2.24 1ridA1 LYS 50 HB3 0.07 -0.03 -0.01 -0.04 1.79 1.78 1ridA1 LYS 50 HG2 0.06 0.07 0.13 -0.04 1.46 1.68 1ridA1 LYS 50 HG3 0.07 0.02 -0.16 -0.04 1.46 1.35 1ridA1 LYS 50 HD2 0.05 0.01 -0.01 -0.04 1.69 1.71 1ridA1 LYS 50 HD3 0.05 -0.02 0.01 -0.04 1.68 1.67 1ridA1 LYS 50 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.97 1ridA1 LYS 50 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 1ridA1 CYS 51 H 0.07 0.25 0.23 -0.55 8.50 8.50 1ridA1 CYS 51 HA -0.04 0.12 1.06 -0.75 4.58 4.97 1ridA1 CYS 51 HB2 -0.05 -0.03 -0.08 -0.04 2.97 2.76 1ridA1 CYS 51 HB3 -0.03 -0.10 0.09 -0.04 2.97 2.89 1ridA1 THR 52 H -0.11 0.45 0.36 -0.55 8.28 8.43 1ridA1 THR 52 HA -0.04 0.11 0.82 -0.75 4.39 4.53 1ridA1 THR 52 HB -0.01 0.03 -0.02 -0.04 4.32 4.27 1ridA1 THR 52 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 1ridA1 GLY 53 H -0.05 0.11 0.12 -0.55 8.43 8.06 1ridA1 GLY 53 HA2 -0.13 0.27 0.55 -0.51 4.01 4.18 1ridA1 GLY 53 HA3 -0.07 0.05 0.37 -0.51 4.01 3.85 1ridA1 THR 54 H -0.12 0.28 0.18 -0.55 8.28 8.07 1ridA1 THR 54 HA -0.05 0.01 0.36 -0.75 4.39 3.95 1ridA1 THR 54 HB -0.02 -0.04 -0.19 -0.04 4.32 4.02 1ridA1 THR 54 HG23 0.00 -0.02 -0.23 -0.04 1.22 0.94 1ridA1 GLY 55 H -0.06 0.36 0.09 -0.55 8.43 8.27 1ridA1 GLY 55 HA2 -0.08 0.10 0.59 -0.51 4.01 4.11 1ridA1 GLY 55 HA3 0.10 0.04 0.30 -0.51 4.01 3.94 1ridA1 TRP 56 H 0.31 0.14 0.17 -0.55 7.97 8.04 1ridA1 TRP 56 HA -0.03 0.11 0.70 -0.75 4.62 4.65 1ridA1 TRP 56 HB2 -0.43 -0.04 0.17 -0.04 3.23 2.88 1ridA1 TRP 56 HB3 -0.19 0.00 0.04 -0.04 3.23 3.04 1ridA1 TRP 56 HD1 -0.04 -0.02 0.05 -0.04 7.22 7.16 1ridA1 TRP 56 HE1 -0.02 0.51 -0.08 -0.04 10.20 10.57 1ridA1 TRP 56 HE3 -0.06 0.05 -0.20 -0.04 7.59 7.34 1ridA1 TRP 56 HZ2 -0.03 0.20 -0.24 -0.04 7.44 7.33 1ridA1 TRP 56 HZ3 -0.05 -0.05 -0.19 -0.04 7.13 6.80 1ridA1 TRP 56 HH2 -0.04 -0.05 -0.07 -0.04 7.19 6.98 1ridA1 THR 57 H 0.16 0.57 0.34 -0.55 8.28 8.81 1ridA1 THR 57 HA 0.24 0.19 1.06 -0.75 4.39 5.13 1ridA1 THR 57 HB 0.08 -0.01 0.03 -0.04 4.32 4.39 1ridA1 THR 57 HG23 0.10 0.01 -0.07 -0.04 1.22 1.21 1ridA1 LEU 58 H 0.23 0.24 -0.07 -0.55 8.37 8.22 1ridA1 LEU 58 HA 0.09 0.00 0.33 -0.75 4.35 4.01 1ridA1 LEU 58 HB2 0.08 -0.08 -0.22 -0.04 1.64 1.38 1ridA1 LEU 58 HB3 0.06 0.09 -0.18 -0.04 1.64 1.56 1ridA1 LEU 58 HG 0.06 0.29 -0.13 -0.04 1.64 1.82 1ridA1 LEU 58 HD13 0.02 -0.11 -0.03 -0.04 0.93 0.77 1ridA1 LEU 58 HD23 0.06 0.03 0.12 -0.04 0.89 1.06 1ridA1 PHE 59 H 0.02 0.03 -0.13 -0.55 8.34 7.71 1ridA1 PHE 59 HA 0.03 -0.24 0.42 -0.75 4.62 4.07 1ridA1 PHE 59 HB2 0.03 -0.08 -0.30 -0.04 3.15 2.76 1ridA1 PHE 59 HB3 -0.00 0.12 0.12 -0.04 3.06 3.26 1ridA1 PHE 59 HD2 0.03 0.06 -0.01 -0.04 7.28 7.33 1ridA1 PHE 59 HE2 0.08 -0.02 0.08 -0.04 7.38 7.47 1ridA1 PHE 59 HZ 0.13 -0.02 0.06 -0.04 7.32 7.44 1ridA1 ASN 60 H -0.34 -0.01 0.10 -0.55 8.53 7.73 1ridA1 ASN 60 HA -0.22 0.09 0.37 -0.75 4.76 4.25 1ridA1 ASN 60 HB2 -0.73 -0.00 -0.02 -0.04 2.88 2.08 1ridA1 ASN 60 HB3 -0.54 -0.03 0.06 -0.04 2.79 2.25 1ridA1 ASN 60 HD21 -0.51 0.01 0.05 -0.04 7.03 6.55 1ridA1 ASN 60 HD22 -0.57 -0.05 0.07 -0.04 7.74 7.15 1ridA1 GLN 61 H -0.22 0.20 0.17 -0.55 8.47 8.08 1ridA1 GLN 61 HA -0.14 0.06 0.50 -0.75 4.36 4.03 1ridA1 GLN 61 HB2 -0.05 0.15 -0.24 -0.04 2.15 1.97 1ridA1 GLN 61 HB3 -0.06 -0.11 -0.13 -0.04 2.02 1.69 1ridA1 GLN 61 HG2 -0.05 -0.02 0.08 -0.04 2.40 2.38 1ridA1 GLN 61 HG3 -0.03 0.15 0.15 -0.04 2.39 2.62 1ridA1 GLN 61 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 1ridA1 GLN 61 HE22 -0.01 0.03 0.00 -0.04 7.69 7.68 1ridA1 CYS 62 H -0.09 0.32 0.18 -0.55 8.50 8.36 1ridA1 CYS 62 HA -0.02 0.22 1.03 -0.75 4.58 5.06 1ridA1 CYS 62 HB2 -0.15 -0.17 -0.17 -0.04 2.97 2.44 1ridA1 CYS 62 HB3 -0.14 -0.04 -0.02 -0.04 2.97 2.72 1ridA1 ILE 63 H 0.05 0.48 0.12 -0.55 8.25 8.35 1ridA1 ILE 63 HA 0.09 0.19 0.68 -0.75 4.18 4.38 1ridA1 ILE 63 HB -0.03 -0.08 0.14 -0.04 1.89 1.87 1ridA1 ILE 63 HG12 -0.03 -0.04 -0.21 -0.04 1.49 1.16 1ridA1 ILE 63 HG13 -0.04 0.06 -0.24 -0.04 1.21 0.95 1ridA1 ILE 63 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.67 1ridA1 ILE 63 HD13 -0.05 0.00 -0.09 -0.04 0.88 0.70 1ridA1 LYS 64 H -0.09 0.22 0.05 -0.55 8.42 8.05 1ridA1 LYS 64 HA -0.11 -0.02 0.57 -0.75 4.32 4.01 1ridA1 LYS 64 HB2 -0.38 0.07 -0.09 -0.04 1.87 1.43 1ridA1 LYS 64 HB3 -0.17 -0.02 0.15 -0.04 1.79 1.71 1ridA1 LYS 64 HG2 -0.10 -0.03 -0.17 -0.04 1.46 1.11 1ridA1 LYS 64 HG3 -0.15 -0.02 -0.10 -0.04 1.46 1.15 1ridA1 LYS 64 HD2 -0.28 0.16 0.04 -0.04 1.69 1.57 1ridA1 LYS 64 HD3 -0.14 -0.06 -0.01 -0.04 1.68 1.43 1ridA1 LYS 64 HE2 -0.07 -0.05 -0.07 -0.04 2.99 2.77 1ridA1 LYS 64 HE3 -0.08 -0.02 -0.10 -0.04 2.99 2.75 1ridA1 ARG 65 H -0.07 0.20 -0.04 -0.55 8.46 8.00 1ridA1 ARG 65 HA -0.04 0.03 0.46 -0.75 4.34 4.03 1ridA1 ARG 65 HB2 -0.06 -0.13 -0.30 -0.04 1.90 1.36 1ridA1 ARG 65 HB3 -0.06 0.12 -0.18 -0.04 1.80 1.64 1ridA1 ARG 65 HG2 -0.02 0.05 0.03 -0.04 1.67 1.68 1ridA1 ARG 65 HG3 -0.04 0.10 0.17 -0.04 1.67 1.86 1ridA1 ARG 65 HD2 -0.03 0.02 -0.07 -0.04 3.22 3.10 1ridA1 ARG 65 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1ridA1 ARG 66 H -0.02 0.08 0.04 -0.55 8.46 8.01 1ridA1 ARG 66 HA -0.01 0.31 0.76 -0.75 4.34 4.66 1ridA1 ARG 66 HB2 0.02 -0.00 -0.02 -0.04 1.90 1.86 1ridA1 ARG 66 HB3 0.03 0.04 0.19 -0.04 1.80 2.02 1ridA1 ARG 66 HG2 0.02 -0.03 -0.03 -0.04 1.67 1.59 1ridA1 ARG 66 HG3 -0.00 0.03 -0.17 -0.04 1.67 1.49 1ridA1 ARG 66 HD2 -0.02 -0.11 -0.13 -0.04 3.22 2.92 1ridA1 ARG 66 HD3 0.00 0.04 -0.06 -0.04 3.22 3.16 1ridA1 CYS 67 H 0.04 0.61 0.30 -0.55 8.50 8.90 1ridA1 CYS 67 HA -0.09 0.15 0.78 -0.75 4.58 4.67 1ridA1 CYS 67 HB2 -0.06 -0.08 0.20 -0.04 2.97 2.99 1ridA1 CYS 67 HB3 -0.28 0.03 0.10 -0.04 2.97 2.78 1ridA1 PRO 68 HA 0.13 0.05 0.38 -0.51 4.44 4.48 1ridA1 PRO 68 HB2 0.23 0.06 0.09 -0.04 2.28 2.62 1ridA1 PRO 68 HB3 0.12 -0.02 0.11 -0.04 2.02 2.19 1ridA1 PRO 68 HG2 0.37 -0.01 0.05 -0.04 2.03 2.41 1ridA1 PRO 68 HG3 0.13 -0.01 0.07 -0.04 2.03 2.18 1ridA1 PRO 68 HD2 -0.14 0.05 0.23 -0.04 3.68 3.78 1ridA1 PRO 68 HD3 0.01 0.25 0.24 -0.04 3.65 4.10 1ridA1 SER 69 H 0.15 0.03 0.13 -0.55 8.46 8.22 1ridA1 SER 69 HA 0.17 0.11 0.45 -0.75 4.49 4.47 1ridA1 SER 69 HB2 0.04 0.09 0.08 -0.04 3.95 4.12 1ridA1 SER 69 HB3 0.07 -0.04 0.12 -0.04 3.93 4.04 1ridA1 PRO 70 HA -0.60 0.02 0.45 -0.51 4.44 3.80 1ridA1 PRO 70 HB2 -0.25 0.06 -0.08 -0.04 2.28 1.97 1ridA1 PRO 70 HB3 -0.37 -0.01 0.03 -0.04 2.02 1.63 1ridA1 PRO 70 HG2 -0.08 0.02 0.10 -0.04 2.03 2.02 1ridA1 PRO 70 HG3 -0.04 0.09 0.08 -0.04 2.03 2.12 1ridA1 PRO 70 HD2 0.02 0.04 0.22 -0.04 3.68 3.91 1ridA1 PRO 70 HD3 0.12 0.14 0.22 -0.04 3.65 4.08 1ridA1 ARG 71 H -0.47 0.10 0.13 -0.55 8.46 7.67 1ridA1 ARG 71 HA -0.10 0.00 0.37 -0.75 4.34 3.86 1ridA1 ARG 71 HB2 -0.09 0.02 -0.07 -0.04 1.90 1.72 1ridA1 ARG 71 HB3 -0.14 0.00 0.08 -0.04 1.80 1.70 1ridA1 ARG 71 HG2 -0.19 -0.03 0.10 -0.04 1.67 1.51 1ridA1 ARG 71 HG3 -0.14 0.06 0.02 -0.04 1.67 1.57 1ridA1 ARG 71 HD2 -0.23 -0.02 0.02 -0.04 3.22 2.95 1ridA1 ARG 71 HD3 -0.67 -0.02 0.10 -0.04 3.22 2.59 1ridA1 ASP 72 H -0.05 0.12 0.17 -0.55 8.40 8.09 1ridA1 ASP 72 HA -0.04 0.12 0.82 -0.75 4.63 4.78 1ridA1 ASP 72 HB2 -0.03 -0.07 0.22 -0.04 2.71 2.79 1ridA1 ASP 72 HB3 -0.02 0.06 0.08 -0.04 2.70 2.78 1ridA1 ILE 73 H -0.01 0.18 0.03 -0.55 8.25 7.90 1ridA1 ILE 73 HA -0.03 0.13 0.60 -0.75 4.18 4.14 1ridA1 ILE 73 HB -0.04 0.07 -0.09 -0.04 1.89 1.80 1ridA1 ILE 73 HG12 -0.06 0.02 0.05 -0.04 1.49 1.45 1ridA1 ILE 73 HG13 -0.04 -0.24 0.15 -0.04 1.21 1.04 1ridA1 ILE 73 HG23 -0.03 -0.03 -0.13 -0.04 0.93 0.70 1ridA1 ILE 73 HD13 -0.04 0.04 -0.03 -0.04 0.88 0.81 1ridA1 ASP 74 H -0.05 0.08 0.12 -0.55 8.40 8.00 1ridA1 ASP 74 HA -0.00 0.19 0.73 -0.75 4.63 4.80 1ridA1 ASP 74 HB2 -0.06 -0.03 0.15 -0.04 2.71 2.72 1ridA1 ASP 74 HB3 -0.05 -0.01 0.03 -0.04 2.70 2.63 1ridA1 ASN 75 H -0.15 0.09 0.04 -0.55 8.53 7.96 1ridA1 ASN 75 HA -0.21 0.19 0.92 -0.75 4.76 4.91 1ridA1 ASN 75 HB2 -0.58 -0.01 0.09 -0.04 2.88 2.34 1ridA1 ASN 75 HB3 -0.72 0.00 0.05 -0.04 2.79 2.08 1ridA1 ASN 75 HD21 -0.73 -0.03 0.04 -0.04 7.03 6.27 1ridA1 ASN 75 HD22 -0.48 -0.05 0.04 -0.04 7.74 7.21 1ridA1 GLY 76 H -0.06 0.25 -0.08 -0.55 8.43 7.99 1ridA1 GLY 76 HA2 0.05 0.06 0.28 -0.51 4.01 3.89 1ridA1 GLY 76 HA3 0.17 0.06 0.41 -0.51 4.01 4.14 1ridA1 GLN 77 H -0.05 0.33 0.30 -0.55 8.47 8.50 1ridA1 GLN 77 HA -0.18 0.24 1.04 -0.75 4.36 4.71 1ridA1 GLN 77 HB2 -0.05 0.01 0.02 -0.04 2.15 2.09 1ridA1 GLN 77 HB3 -0.08 -0.01 -0.08 -0.04 2.02 1.82 1ridA1 GLN 77 HG2 -0.07 0.05 0.10 -0.04 2.40 2.43 1ridA1 GLN 77 HG3 -0.04 0.08 -0.05 -0.04 2.39 2.33 1ridA1 GLN 77 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 1ridA1 GLN 77 HE22 0.02 0.03 -0.03 -0.04 7.69 7.66 1ridA1 LEU 78 H -0.24 0.29 0.21 -0.55 8.37 8.09 1ridA1 LEU 78 HA -0.22 0.34 1.04 -0.75 4.35 4.75 1ridA1 LEU 78 HB2 -0.22 -0.07 0.05 -0.04 1.64 1.35 1ridA1 LEU 78 HB3 -0.48 0.15 -0.05 -0.04 1.64 1.23 1ridA1 LEU 78 HG -0.33 -0.02 -0.07 -0.04 1.64 1.17 1ridA1 LEU 78 HD13 -1.04 -0.01 -0.19 -0.04 0.93 -0.35 1ridA1 LEU 78 HD23 -0.20 0.02 0.05 -0.04 0.89 0.71 1ridA1 ASP 79 H -0.10 0.18 0.08 -0.55 8.40 8.02 1ridA1 ASP 79 HA -0.06 0.25 0.93 -0.75 4.63 4.99 1ridA1 ASP 79 HB2 -0.05 -0.02 0.13 -0.04 2.71 2.73 1ridA1 ASP 79 HB3 -0.03 -0.00 0.17 -0.04 2.70 2.79 1ridA1 ILE 80 H -0.06 0.45 -0.13 -0.55 8.25 7.96 1ridA1 ILE 80 HA -0.02 0.13 0.80 -0.75 4.18 4.33 1ridA1 ILE 80 HB -0.02 0.05 -0.08 -0.04 1.89 1.80 1ridA1 ILE 80 HG12 -0.05 -0.14 -0.09 -0.04 1.49 1.16 1ridA1 ILE 80 HG13 -0.01 0.04 -0.10 -0.04 1.21 1.10 1ridA1 ILE 80 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1ridA1 ILE 80 HD13 -0.03 0.05 -0.01 -0.04 0.88 0.85 1ridA1 GLY 81 H -0.00 0.09 0.03 -0.55 8.43 8.00 1ridA1 GLY 81 HA2 -0.00 0.08 0.34 -0.51 4.01 3.91 1ridA1 GLY 81 HA3 0.01 -0.04 0.40 -0.51 4.01 3.87 1ridA1 GLY 82 H 0.02 0.15 0.16 -0.55 8.43 8.21 1ridA1 GLY 82 HA2 0.06 0.23 0.84 -0.51 4.01 4.63 1ridA1 GLY 82 HA3 0.04 0.01 0.27 -0.51 4.01 3.81 1ridA1 VAL 83 H 0.09 0.33 0.11 -0.55 8.24 8.21 1ridA1 VAL 83 HA 0.04 0.06 0.68 -0.75 4.13 4.16 1ridA1 VAL 83 HB 0.05 0.01 -0.53 -0.04 2.12 1.62 1ridA1 VAL 83 HG13 0.10 0.03 -0.24 -0.04 0.97 0.83 1ridA1 VAL 83 HG23 0.01 -0.03 -0.20 -0.04 0.95 0.69 1ridA1 ASP 84 H 0.04 0.09 0.08 -0.55 8.40 8.06 1ridA1 ASP 84 HA 0.05 0.11 0.63 -0.75 4.63 4.66 1ridA1 ASP 84 HB2 0.06 -0.06 0.18 -0.04 2.71 2.85 1ridA1 ASP 84 HB3 0.05 0.07 0.08 -0.04 2.70 2.86 1ridA1 PHE 85 H 0.12 0.18 0.03 -0.55 8.34 8.11 1ridA1 PHE 85 HA -0.09 0.03 0.32 -0.75 4.62 4.12 1ridA1 PHE 85 HB2 -0.08 0.08 0.16 -0.04 3.15 3.27 1ridA1 PHE 85 HB3 -0.05 0.13 0.26 -0.04 3.06 3.36 1ridA1 PHE 85 HD2 -0.11 -0.00 0.04 -0.04 7.28 7.17 1ridA1 PHE 85 HE2 -0.10 0.06 -0.12 -0.04 7.38 7.18 1ridA1 PHE 85 HZ -0.07 -0.10 -0.25 -0.04 7.32 6.86 1ridA1 GLY 86 H -0.14 0.10 -0.13 -0.55 8.43 7.72 1ridA1 GLY 86 HA2 -0.07 0.06 0.30 -0.51 4.01 3.78 1ridA1 GLY 86 HA3 0.01 0.11 0.63 -0.51 4.01 4.25 1ridA1 SER 87 H -0.10 0.32 0.18 -0.55 8.46 8.31 1ridA1 SER 87 HA -0.02 0.09 0.42 -0.75 4.49 4.23 1ridA1 SER 87 HB2 -0.01 0.02 0.04 -0.04 3.95 3.97 1ridA1 SER 87 HB3 -0.00 0.16 -0.07 -0.04 3.93 3.97 1ridA1 SER 88 H -0.05 0.23 0.15 -0.55 8.46 8.24 1ridA1 SER 88 HA -0.37 0.23 0.95 -0.75 4.49 4.55 1ridA1 SER 88 HB2 -0.37 0.04 -0.01 -0.04 3.95 3.57 1ridA1 SER 88 HB3 -0.23 0.00 -0.05 -0.04 3.93 3.61 1ridA1 ILE 89 H -0.13 0.77 0.31 -0.55 8.25 8.66 1ridA1 ILE 89 HA -0.05 0.18 0.97 -0.75 4.18 4.53 1ridA1 ILE 89 HB -0.03 -0.02 -0.16 -0.04 1.89 1.64 1ridA1 ILE 89 HG12 0.17 0.08 0.03 -0.04 1.49 1.73 1ridA1 ILE 89 HG13 0.02 0.01 -0.11 -0.04 1.21 1.09 1ridA1 ILE 89 HG23 -0.09 -0.01 -0.06 -0.04 0.93 0.73 1ridA1 ILE 89 HD13 0.66 -0.02 -0.21 -0.04 0.88 1.27 1ridA1 THR 90 H -0.08 0.18 0.16 -0.55 8.28 7.99 1ridA1 THR 90 HA 0.02 0.12 0.88 -0.75 4.39 4.65 1ridA1 THR 90 HB -0.04 -0.02 0.04 -0.04 4.32 4.26 1ridA1 THR 90 HG23 0.00 0.04 -0.06 -0.04 1.22 1.16 1ridA1 TYR 91 H 0.16 0.14 0.08 -0.55 8.29 8.12 1ridA1 TYR 91 HA -0.06 0.27 0.74 -0.75 4.56 4.76 1ridA1 TYR 91 HB2 -0.05 -0.03 0.01 -0.04 3.06 2.96 1ridA1 TYR 91 HB3 -0.06 0.00 -0.15 -0.04 2.98 2.73 1ridA1 TYR 91 HD2 -0.08 -0.08 -0.20 -0.04 7.15 6.74 1ridA1 TYR 91 HE2 -0.15 0.01 -0.14 -0.04 6.85 6.54 1ridA1 SER 92 H -0.05 0.46 0.35 -0.55 8.46 8.67 1ridA1 SER 92 HA 0.01 0.16 0.96 -0.75 4.49 4.86 1ridA1 SER 92 HB2 -0.01 0.02 0.02 -0.04 3.95 3.93 1ridA1 SER 92 HB3 -0.02 0.01 -0.07 -0.04 3.93 3.80 1ridA1 CYS 93 H -0.01 0.28 0.14 -0.55 8.50 8.37 1ridA1 CYS 93 HA -0.07 0.11 0.70 -0.75 4.58 4.57 1ridA1 CYS 93 HB2 -0.04 0.02 -0.14 -0.04 2.97 2.77 1ridA1 CYS 93 HB3 -0.09 0.09 -0.10 -0.04 2.97 2.83 1ridA1 ASN 94 H -0.01 0.13 0.07 -0.55 8.53 8.17 1ridA1 ASN 94 HA 0.05 0.12 0.66 -0.75 4.76 4.83 1ridA1 ASN 94 HB2 0.18 0.02 0.06 -0.04 2.88 3.10 1ridA1 ASN 94 HB3 0.13 0.03 0.07 -0.04 2.79 2.97 1ridA1 ASN 94 HD21 0.09 -0.01 -0.02 -0.04 7.03 7.05 1ridA1 ASN 94 HD22 0.10 0.01 0.02 -0.04 7.74 7.82 1ridA1 SER 95 H 0.05 0.10 0.12 -0.55 8.46 8.18 1ridA1 SER 95 HA 0.00 0.03 0.33 -0.75 4.49 4.10 1ridA1 SER 95 HB2 0.01 0.04 0.05 -0.04 3.95 4.00 1ridA1 SER 95 HB3 0.02 0.02 0.14 -0.04 3.93 4.07 1ridA1 GLY 96 H -0.04 0.23 0.01 -0.55 8.43 8.08 1ridA1 GLY 96 HA2 -0.06 -0.06 0.29 -0.51 4.01 3.67 1ridA1 GLY 96 HA3 -0.05 -0.02 0.52 -0.51 4.01 3.94 1ridA1 TYR 97 H 0.11 0.06 -0.00 -0.55 8.29 7.91 1ridA1 TYR 97 HA -0.04 0.01 -0.08 -0.75 4.56 3.69 1ridA1 TYR 97 HB2 -0.09 -0.02 -0.24 -0.04 3.06 2.67 1ridA1 TYR 97 HB3 -0.07 -0.03 -0.43 -0.04 2.98 2.42 1ridA1 TYR 97 HD2 -0.10 0.09 -0.03 -0.04 7.15 7.07 1ridA1 TYR 97 HE2 -0.18 0.01 -0.05 -0.04 6.85 6.58 1ridA1 HIS 98 H 0.17 0.34 -0.07 -0.55 8.41 8.31 1ridA1 HIS 98 HA 0.03 0.15 0.91 -0.75 4.63 4.97 1ridA1 HIS 98 HB2 0.01 0.12 0.14 -0.04 3.26 3.48 1ridA1 HIS 98 HB3 0.00 0.02 -0.00 -0.04 3.20 3.18 1ridA1 HIS 98 HD2 -0.01 0.24 0.05 -0.04 6.97 7.20 1ridA1 HIS 98 HE1 0.01 -0.06 0.01 -0.04 7.75 7.65 1ridA1 LEU 99 H 0.09 0.13 0.12 -0.55 8.37 8.16 1ridA1 LEU 99 HA -0.01 0.12 0.52 -0.75 4.35 4.22 1ridA1 LEU 99 HB2 0.01 -0.01 0.04 -0.04 1.64 1.64 1ridA1 LEU 99 HB3 -0.05 0.07 -0.21 -0.04 1.64 1.41 1ridA1 LEU 99 HG -0.00 -0.05 -0.13 -0.04 1.64 1.41 1ridA1 LEU 99 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 1ridA1 LEU 99 HD23 -0.07 -0.00 -0.22 -0.04 0.89 0.56 1ridA1 ILE 100 H -0.03 0.53 0.12 -0.55 8.25 8.32 1ridA1 ILE 100 HA -0.00 0.13 0.85 -0.75 4.18 4.40 1ridA1 ILE 100 HB -0.02 -0.12 0.28 -0.04 1.89 1.99 1ridA1 ILE 100 HG12 -0.00 -0.01 -0.02 -0.04 1.49 1.41 1ridA1 ILE 100 HG13 0.01 0.16 0.03 -0.04 1.21 1.36 1ridA1 ILE 100 HG23 -0.01 -0.01 -0.02 -0.04 0.93 0.84 1ridA1 ILE 100 HD13 -0.01 -0.05 0.02 -0.04 0.88 0.80 1ridA1 GLY 101 H -0.01 0.34 0.09 -0.55 8.43 8.31 1ridA1 GLY 101 HA2 -0.01 -0.04 0.28 -0.51 4.01 3.73 1ridA1 GLY 101 HA3 -0.03 0.15 0.61 -0.51 4.01 4.23 1ridA1 GLU 102 H 0.01 0.07 0.13 -0.55 8.60 8.27 1ridA1 GLU 102 HA 0.02 0.05 0.46 -0.75 4.29 4.06 1ridA1 GLU 102 HB2 0.03 -0.03 0.13 -0.04 2.09 2.17 1ridA1 GLU 102 HB3 0.05 0.06 0.04 -0.04 1.99 2.10 1ridA1 GLU 102 HG2 0.04 -0.03 0.06 -0.04 2.34 2.37 1ridA1 GLU 102 HG3 0.04 -0.01 -0.00 -0.04 2.34 2.33 1ridA1 SER 103 H 0.03 0.11 0.11 -0.55 8.46 8.17 1ridA1 SER 103 HA 0.02 0.17 0.77 -0.75 4.49 4.69 1ridA1 SER 103 HB2 0.03 0.06 0.04 -0.04 3.95 4.03 1ridA1 SER 103 HB3 0.03 -0.03 0.22 -0.04 3.93 4.11 1ridA1 LYS 104 H 0.04 0.41 0.04 -0.55 8.42 8.36 1ridA1 LYS 104 HA 0.01 0.03 0.37 -0.75 4.32 3.98 1ridA1 LYS 104 HB2 0.12 -0.01 -0.20 -0.04 1.87 1.73 1ridA1 LYS 104 HB3 0.10 -0.04 -0.15 -0.04 1.79 1.65 1ridA1 LYS 104 HG2 -0.09 -0.03 0.03 -0.04 1.46 1.33 1ridA1 LYS 104 HG3 0.02 0.11 0.20 -0.04 1.46 1.75 1ridA1 LYS 104 HD2 0.15 -0.00 -0.01 -0.04 1.69 1.79 1ridA1 LYS 104 HD3 0.24 -0.03 -0.05 -0.04 1.68 1.79 1ridA1 LYS 104 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1ridA1 LYS 104 HE3 0.04 0.02 0.00 -0.04 2.99 3.01 1ridA1 SER 105 H -0.03 0.67 0.29 -0.55 8.46 8.85 1ridA1 SER 105 HA 0.13 0.16 1.06 -0.75 4.49 5.09 1ridA1 SER 105 HB2 0.22 0.01 0.07 -0.04 3.95 4.20 1ridA1 SER 105 HB3 0.20 0.03 0.01 -0.04 3.93 4.13 1ridA1 TYR 106 H 0.29 0.22 0.23 -0.55 8.29 8.49 1ridA1 TYR 106 HA 0.10 0.21 0.98 -0.75 4.56 5.09 1ridA1 TYR 106 HB2 0.04 -0.04 -0.02 -0.04 3.06 3.01 1ridA1 TYR 106 HB3 -0.04 0.16 -0.00 -0.04 2.98 3.06 1ridA1 TYR 106 HD2 -0.02 0.03 -0.08 -0.04 7.15 7.04 1ridA1 TYR 106 HE2 -0.00 -0.00 -0.10 -0.04 6.85 6.71 1ridA1 CYS 107 H -0.10 0.20 0.15 -0.55 8.50 8.20 1ridA1 CYS 107 HA -0.28 0.03 0.65 -0.75 4.58 4.23 1ridA1 CYS 107 HB2 -1.16 0.01 -0.01 -0.04 2.97 1.76 1ridA1 CYS 107 HB3 -0.73 -0.03 0.03 -0.04 2.97 2.20 1ridA1 GLU 108 H -0.02 0.58 0.05 -0.55 8.60 8.67 1ridA1 GLU 108 HA 0.04 0.01 0.25 -0.75 4.29 3.84 1ridA1 GLU 108 HB2 0.04 0.12 0.07 -0.04 2.09 2.28 1ridA1 GLU 108 HB3 0.04 -0.04 -0.11 -0.04 1.99 1.84 1ridA1 GLU 108 HG2 0.07 -0.02 -0.18 -0.04 2.34 2.17 1ridA1 GLU 108 HG3 0.05 0.02 -0.08 -0.04 2.34 2.29 1ridA1 LEU 109 H 0.07 0.16 0.11 -0.55 8.37 8.16 1ridA1 LEU 109 HA 0.39 0.10 0.83 -0.75 4.35 4.91 1ridA1 LEU 109 HB2 0.14 0.09 -0.12 -0.04 1.64 1.71 1ridA1 LEU 109 HB3 0.27 0.07 -0.08 -0.04 1.64 1.86 1ridA1 LEU 109 HG 0.00 -0.07 0.11 -0.04 1.64 1.64 1ridA1 LEU 109 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1ridA1 LEU 109 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.77 1ridA1 GLY 110 H -0.08 0.04 -0.07 -0.55 8.43 7.78 1ridA1 GLY 110 HA2 -0.02 0.10 0.76 -0.51 4.01 4.35 1ridA1 GLY 110 HA3 -0.06 -0.06 0.18 -0.51 4.01 3.56 1ridA1 SER 111 H -0.16 -0.16 -0.22 -0.55 8.46 7.37 1ridA1 SER 111 HA -0.09 0.30 0.54 -0.75 4.49 4.48 1ridA1 SER 111 HB2 -0.09 0.47 -0.01 -0.04 3.95 4.27 1ridA1 SER 111 HB3 -0.13 -0.24 0.03 -0.04 3.93 3.55 1ridA1 THR 112 H -0.19 -0.09 0.15 -0.55 8.28 7.61 1ridA1 THR 112 HA -0.06 0.29 1.00 -0.75 4.39 4.87 1ridA1 THR 112 HB -0.08 -0.09 0.09 -0.04 4.32 4.20 1ridA1 THR 112 HG23 0.04 0.03 0.07 -0.04 1.22 1.32 1ridA1 GLY 113 H -0.24 -0.15 0.18 -0.55 8.43 7.68 1ridA1 GLY 113 HA2 -0.19 -0.08 0.49 -0.51 4.01 3.72 1ridA1 GLY 113 HA3 -0.26 0.37 0.44 -0.51 4.01 4.05 1ridA1 SER 114 H -0.54 0.02 -0.05 -0.55 8.46 7.35 1ridA1 SER 114 HA -1.28 0.01 0.16 -0.75 4.49 2.62 1ridA1 SER 114 HB2 0.05 0.18 0.40 -0.04 3.95 4.54 1ridA1 SER 114 HB3 -0.06 0.06 -0.50 -0.04 3.93 3.39 1ridA1 MET 115 H 0.10 0.24 0.06 -0.55 8.47 8.32 1ridA1 MET 115 HA -0.04 0.11 0.57 -0.75 4.52 4.41 1ridA1 MET 115 HB2 -0.02 -0.03 -0.29 -0.04 2.15 1.77 1ridA1 MET 115 HB3 0.02 0.06 0.05 -0.04 2.03 2.12 1ridA1 MET 115 HG2 -0.05 0.06 0.02 -0.04 2.63 2.62 1ridA1 MET 115 HG3 -0.02 -0.05 -0.09 -0.04 2.56 2.36 1ridA1 MET 115 HE3 0.02 0.04 0.03 -0.04 2.10 2.15 1ridA1 VAL 116 H 0.01 0.07 0.13 -0.55 8.24 7.91 1ridA1 VAL 116 HA 0.02 0.14 0.59 -0.75 4.13 4.13 1ridA1 VAL 116 HB 0.08 0.12 0.04 -0.04 2.12 2.31 1ridA1 VAL 116 HG13 0.15 -0.03 0.11 -0.04 0.97 1.15 1ridA1 VAL 116 HG23 0.04 -0.01 0.06 -0.04 0.95 1.00 1ridA1 TRP 117 H 0.36 0.10 0.15 -0.55 7.97 8.03 1ridA1 TRP 117 HA 0.06 -0.04 0.49 -0.75 4.62 4.38 1ridA1 TRP 117 HB2 0.03 -0.02 -0.00 -0.04 3.23 3.20 1ridA1 TRP 117 HB3 0.04 0.06 -0.07 -0.04 3.23 3.22 1ridA1 TRP 117 HD1 0.04 -0.06 0.04 -0.04 7.22 7.20 1ridA1 TRP 117 HE1 0.04 0.16 -0.25 -0.04 10.20 10.10 1ridA1 TRP 117 HE3 0.04 0.06 -0.31 -0.04 7.59 7.35 1ridA1 TRP 117 HZ2 0.02 0.29 -0.16 -0.04 7.44 7.55 1ridA1 TRP 117 HZ3 -0.01 -0.03 -0.28 -0.04 7.13 6.77 1ridA1 TRP 117 HH2 -0.02 -0.03 -0.16 -0.04 7.19 6.94 1ridA1 ASN 118 H 0.37 0.57 0.28 -0.55 8.53 9.20 1ridA1 ASN 118 HA 0.12 0.05 0.63 -0.75 4.76 4.81 1ridA1 ASN 118 HB2 0.11 -0.07 -0.11 -0.04 2.88 2.77 1ridA1 ASN 118 HB3 0.19 0.05 0.16 -0.04 2.79 3.15 1ridA1 ASN 118 HD21 0.04 -0.02 -0.02 -0.04 7.03 6.98 1ridA1 ASN 118 HD22 0.05 -0.03 -0.05 -0.04 7.74 7.67 1ridA1 PRO 119 HA 0.02 -0.04 0.63 -0.51 4.44 4.55 1ridA1 PRO 119 HB2 -0.08 0.10 0.04 -0.04 2.28 2.30 1ridA1 PRO 119 HB3 0.00 -0.03 0.16 -0.04 2.02 2.11 1ridA1 PRO 119 HG2 0.04 -0.05 0.22 -0.04 2.03 2.20 1ridA1 PRO 119 HG3 0.07 0.27 0.25 -0.04 2.03 2.58 1ridA1 PRO 119 HD2 0.22 0.01 0.36 -0.04 3.68 4.23 1ridA1 PRO 119 HD3 0.15 0.09 0.27 -0.04 3.65 4.12 1ridA1 GLU 120 H -0.00 -0.10 0.31 -0.55 8.60 8.27 1ridA1 GLU 120 HA -0.10 0.16 0.65 -0.75 4.29 4.25 1ridA1 GLU 120 HB2 0.06 0.02 -0.38 -0.04 2.09 1.75 1ridA1 GLU 120 HB3 0.03 -0.02 -0.00 -0.04 1.99 1.95 1ridA1 GLU 120 HG2 -0.07 0.02 0.03 -0.04 2.34 2.28 1ridA1 GLU 120 HG3 -0.00 -0.05 -0.04 -0.04 2.34 2.20 1ridA1 ALA 121 H -0.00 -0.01 0.22 -0.55 8.40 8.07 1ridA1 ALA 121 HA -0.02 0.05 0.40 -0.75 4.34 4.02 1ridA1 ALA 121 HB3 -0.00 -0.01 0.14 -0.04 1.41 1.50 1ridA1 PRO 122 HA -0.04 -0.03 0.53 -0.51 4.44 4.38 1ridA1 PRO 122 HB2 -0.08 -0.15 0.01 -0.04 2.28 2.01 1ridA1 PRO 122 HB3 -0.04 0.04 0.40 -0.04 2.02 2.38 1ridA1 PRO 122 HG2 -0.10 0.02 -0.07 -0.04 2.03 1.83 1ridA1 PRO 122 HG3 -0.04 -0.09 0.15 -0.04 2.03 2.01 1ridA1 PRO 122 HD2 -0.05 -0.22 -0.13 -0.04 3.68 3.24 1ridA1 PRO 122 HD3 -0.02 0.02 0.20 -0.04 3.65 3.81 1ridA1 ILE 123 H -0.05 0.11 0.27 -0.55 8.25 8.03 1ridA1 ILE 123 HA -0.11 0.26 0.91 -0.75 4.18 4.48 1ridA1 ILE 123 HB -0.04 -0.01 -0.08 -0.04 1.89 1.72 1ridA1 ILE 123 HG12 -0.03 -0.05 -0.01 -0.04 1.49 1.36 1ridA1 ILE 123 HG13 -0.05 0.18 -0.11 -0.04 1.21 1.18 1ridA1 ILE 123 HG23 -0.07 -0.02 0.09 -0.04 0.93 0.88 1ridA1 ILE 123 HD13 -0.02 -0.03 0.05 -0.04 0.88 0.84 1ridA1 CYS 124 H -0.10 0.21 0.15 -0.55 8.50 8.21 1ridA1 CYS 124 HA -0.02 0.26 0.68 -0.75 4.58 4.75 1ridA1 CYS 124 HB2 -0.10 -0.02 -0.05 -0.04 2.97 2.76 1ridA1 CYS 124 HB3 -0.20 0.18 0.18 -0.04 2.97 3.09 1ridA1 GLU 125 H 0.08 0.96 0.32 -0.55 8.60 9.41 1ridA1 GLU 125 HA 0.35 -0.02 0.37 -0.75 4.29 4.23 1ridA1 GLU 125 HB2 0.07 0.11 -0.59 -0.04 2.09 1.63 1ridA1 GLU 125 HB3 0.04 0.04 -0.18 -0.04 1.99 1.84 1ridA1 GLU 125 HG2 0.01 -0.15 0.05 -0.04 2.34 2.21 1ridA1 GLU 125 HG3 0.13 0.02 0.07 -0.04 2.34 2.51 1ridA1 SER 126 H -0.02 0.06 -0.01 -0.55 8.46 7.95 1ridA1 SER 126 HA -0.03 -0.05 0.36 -0.75 4.49 4.02 1ridA1 SER 126 HB2 0.03 0.12 -0.07 -0.04 3.95 3.99 1ridA1 SER 126 HB3 0.05 0.04 0.35 -0.04 3.93 4.33 1ridA1 VAL 127 H -0.09 0.09 0.04 -0.55 8.24 7.74 1ridA1 VAL 127 HA -0.09 -0.04 0.32 -0.75 4.13 3.56 1ridA1 VAL 127 HB 0.03 0.42 0.52 -0.04 2.12 3.05 1ridA1 VAL 127 HG13 -0.05 -0.03 -0.07 -0.04 0.97 0.78 1ridA1 VAL 127 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.83 1ridA1 LYS 128 H -0.22 0.05 0.05 -0.55 8.42 7.75 1ridA1 LYS 128 HA -0.37 0.25 0.57 -0.75 4.32 4.01 1ridA1 LYS 128 HB2 -1.29 0.12 -0.14 -0.04 1.87 0.52 1ridA1 LYS 128 HB3 -1.06 0.06 -0.40 -0.04 1.79 0.34 1ridA1 LYS 128 HG2 -0.39 -0.06 -0.15 -0.04 1.46 0.82 1ridA1 LYS 128 HG3 -0.30 -0.11 -0.15 -0.04 1.46 0.85 1ridA1 LYS 128 HD2 -0.31 -0.05 -0.45 -0.04 1.69 0.84 1ridA1 LYS 128 HD3 -0.26 0.07 -0.25 -0.04 1.68 1.20 1ridA1 LYS 128 HE2 -0.05 0.02 -0.05 -0.04 2.99 2.87 1ridA1 LYS 128 HE3 -0.14 0.00 -0.04 -0.04 2.99 2.76 1ridA1 CYS 129 H -0.29 0.43 0.18 -0.55 8.50 8.27 1ridA1 CYS 129 HA -0.40 0.03 0.97 -0.75 4.58 4.43 1ridA1 CYS 129 HB2 -0.05 0.20 -0.10 -0.04 2.97 2.99 1ridA1 CYS 129 HB3 -0.24 0.03 0.00 -0.04 2.97 2.72 1ridA1 GLN 130 H -0.26 0.10 0.04 -0.55 8.47 7.80 1ridA1 GLN 130 HA 0.30 0.14 0.74 -0.75 4.36 4.80 1ridA1 GLN 130 HB2 0.07 -0.00 -0.01 -0.04 2.15 2.17 1ridA1 GLN 130 HB3 0.26 0.02 0.09 -0.04 2.02 2.35 1ridA1 GLN 130 HG2 -0.02 0.03 -0.07 -0.04 2.40 2.31 1ridA1 GLN 130 HG3 -0.04 -0.06 -0.21 -0.04 2.39 2.04 1ridA1 GLN 130 HE21 0.04 0.02 -0.04 -0.04 6.97 6.95 1ridA1 GLN 130 HE22 0.00 -0.03 -0.07 -0.04 7.69 7.55 1ridA1 SER 131 H 0.47 0.11 0.08 -0.55 8.46 8.57 1ridA1 SER 131 HA -0.06 0.16 0.54 -0.75 4.49 4.38 1ridA1 SER 131 HB2 -0.31 -0.09 0.02 -0.04 3.95 3.53 1ridA1 SER 131 HB3 -0.03 -0.02 0.10 -0.04 3.93 3.94 1ridA1 PRO 132 HA -0.51 0.05 0.30 -0.51 4.44 3.77 1ridA1 PRO 132 HB2 -0.59 -0.04 -0.03 -0.04 2.28 1.58 1ridA1 PRO 132 HB3 -0.59 0.05 -0.01 -0.04 2.02 1.43 1ridA1 PRO 132 HG2 -0.29 0.02 0.02 -0.04 2.03 1.73 1ridA1 PRO 132 HG3 -0.22 0.01 0.04 -0.04 2.03 1.83 1ridA1 PRO 132 HD2 -0.26 0.04 0.13 -0.04 3.68 3.54 1ridA1 PRO 132 HD3 0.03 0.27 0.23 -0.04 3.65 4.14 1ridA1 PRO 133 HA -0.05 0.04 0.47 -0.51 4.44 4.39 1ridA1 PRO 133 HB2 -0.09 0.09 -0.10 -0.04 2.28 2.14 1ridA1 PRO 133 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 1ridA1 PRO 133 HG2 -0.47 0.03 0.03 -0.04 2.03 1.58 1ridA1 PRO 133 HG3 -0.23 -0.01 0.02 -0.04 2.03 1.77 1ridA1 PRO 133 HD2 -1.21 0.05 0.13 -0.04 3.68 2.60 1ridA1 PRO 133 HD3 -0.38 0.10 0.05 -0.04 3.65 3.37 1ridA1 SER 134 H -0.01 0.07 0.16 -0.55 8.46 8.14 1ridA1 SER 134 HA 0.09 0.02 0.45 -0.75 4.49 4.30 1ridA1 SER 134 HB2 0.03 0.12 0.07 -0.04 3.95 4.13 1ridA1 SER 134 HB3 0.07 -0.03 0.14 -0.04 3.93 4.06 1ridA1 ILE 135 H 0.04 0.07 0.06 -0.55 8.25 7.86 1ridA1 ILE 135 HA -0.10 0.15 0.52 -0.75 4.18 3.99 1ridA1 ILE 135 HB -0.22 0.22 0.04 -0.04 1.89 1.88 1ridA1 ILE 135 HG12 -0.12 -0.01 -0.33 -0.04 1.49 1.00 1ridA1 ILE 135 HG13 -0.14 -0.07 -0.58 -0.04 1.21 0.38 1ridA1 ILE 135 HG23 -0.34 0.01 -0.05 -0.04 0.93 0.50 1ridA1 ILE 135 HD13 -0.25 0.03 -0.33 -0.04 0.88 0.29 1ridA1 SER 136 H -0.11 0.16 0.09 -0.55 8.46 8.05 1ridA1 SER 136 HA -0.06 0.09 0.41 -0.75 4.49 4.17 1ridA1 SER 136 HB2 -0.11 -0.11 0.22 -0.04 3.95 3.91 1ridA1 SER 136 HB3 -0.06 0.03 0.08 -0.04 3.93 3.93 1ridA1 ASN 137 H -0.19 0.09 -0.06 -0.55 8.53 7.83 1ridA1 ASN 137 HA -0.09 0.21 0.83 -0.75 4.76 4.96 1ridA1 ASN 137 HB2 -0.28 -0.02 0.12 -0.04 2.88 2.66 1ridA1 ASN 137 HB3 -0.29 -0.04 0.10 -0.04 2.79 2.51 1ridA1 ASN 137 HD21 0.03 -0.00 0.00 -0.04 7.03 7.02 1ridA1 ASN 137 HD22 0.01 -0.05 -0.00 -0.04 7.74 7.65 1ridA1 GLY 138 H -0.06 0.40 -0.07 -0.55 8.43 8.16 1ridA1 GLY 138 HA2 -0.06 -0.02 0.47 -0.51 4.01 3.90 1ridA1 GLY 138 HA3 -0.04 0.04 0.30 -0.51 4.01 3.80 1ridA1 ARG 139 H 0.03 0.44 0.09 -0.55 8.46 8.47 1ridA1 ARG 139 HA -0.01 0.21 0.88 -0.75 4.34 4.67 1ridA1 ARG 139 HB2 -0.03 -0.06 -0.11 -0.04 1.90 1.65 1ridA1 ARG 139 HB3 -0.11 0.06 -0.05 -0.04 1.80 1.66 1ridA1 ARG 139 HG2 -0.07 0.02 -0.07 -0.04 1.67 1.51 1ridA1 ARG 139 HG3 -0.05 0.09 -0.08 -0.04 1.67 1.58 1ridA1 ARG 139 HD2 -0.02 -0.13 -0.36 -0.04 3.22 2.67 1ridA1 ARG 139 HD3 -0.02 -0.00 -0.21 -0.04 3.22 2.95 1ridA1 HIS 140 H -0.35 0.22 0.12 -0.55 8.41 7.85 1ridA1 HIS 140 HA -0.26 0.10 1.07 -0.75 4.63 4.80 1ridA1 HIS 140 HB2 -0.34 0.05 -0.00 -0.04 3.26 2.93 1ridA1 HIS 140 HB3 -0.39 0.04 -0.08 -0.04 3.20 2.73 1ridA1 HIS 140 HD2 -0.05 -0.01 -0.05 -0.04 6.97 6.81 1ridA1 HIS 140 HE1 -0.09 -0.03 -0.02 -0.04 7.75 7.57 1ridA1 ASN 141 H -0.09 0.27 0.09 -0.55 8.53 8.25 1ridA1 ASN 141 HA -0.08 0.20 0.93 -0.75 4.76 5.05 1ridA1 ASN 141 HB2 -0.06 -0.05 -0.06 -0.04 2.88 2.67 1ridA1 ASN 141 HB3 -0.10 0.02 -0.11 -0.04 2.79 2.55 1ridA1 ASN 141 HD21 -0.07 0.00 -0.18 -0.04 7.03 6.74 1ridA1 ASN 141 HD22 -0.07 -0.11 -0.44 -0.04 7.74 7.08 1ridA1 GLY 142 H -0.02 0.36 0.16 -0.55 8.43 8.38 1ridA1 GLY 142 HA2 -0.04 0.07 0.71 -0.51 4.01 4.24 1ridA1 GLY 142 HA3 0.25 0.08 0.24 -0.51 4.01 4.06 1ridA1 TYR 143 H 0.09 0.09 0.13 -0.55 8.29 8.05 1ridA1 TYR 143 HA 0.02 0.07 0.49 -0.75 4.56 4.38 1ridA1 TYR 143 HB2 -0.04 -0.06 0.17 -0.04 3.06 3.08 1ridA1 TYR 143 HB3 -0.00 0.02 0.03 -0.04 2.98 2.98 1ridA1 TYR 143 HD2 -0.07 0.01 0.06 -0.04 7.15 7.11 1ridA1 TYR 143 HE2 -0.04 0.01 0.00 -0.04 6.85 6.78 1ridA1 GLU 144 H 0.30 0.01 -0.05 -0.55 8.60 8.31 1ridA1 GLU 144 HA 0.11 0.18 0.69 -0.75 4.29 4.53 1ridA1 GLU 144 HB2 0.12 -0.05 0.10 -0.04 2.09 2.23 1ridA1 GLU 144 HB3 0.13 -0.00 -0.04 -0.04 1.99 2.04 1ridA1 GLU 144 HG2 0.48 0.18 -0.16 -0.04 2.34 2.80 1ridA1 GLU 144 HG3 0.21 0.02 -0.06 -0.04 2.34 2.47 1ridA1 ASP 145 H 0.09 0.07 -0.06 -0.55 8.40 7.95 1ridA1 ASP 145 HA -0.14 0.18 0.62 -0.75 4.63 4.53 1ridA1 ASP 145 HB2 -0.10 0.00 0.12 -0.04 2.71 2.68 1ridA1 ASP 145 HB3 -0.48 -0.06 0.16 -0.04 2.70 2.28 1ridA1 PHE 146 H -0.55 0.08 0.08 -0.55 8.34 7.40 1ridA1 PHE 146 HA -0.20 0.08 0.15 -0.75 4.62 3.90 1ridA1 PHE 146 HB2 0.12 -0.02 0.07 -0.04 3.15 3.27 1ridA1 PHE 146 HB3 0.04 0.20 0.14 -0.04 3.06 3.40 1ridA1 PHE 146 HD2 0.03 -0.16 0.11 -0.04 7.28 7.22 1ridA1 PHE 146 HE2 -0.00 0.02 0.06 -0.04 7.38 7.41 1ridA1 PHE 146 HZ -0.01 0.13 0.06 -0.04 7.32 7.45 1ridA1 TYR 147 H -0.19 0.20 0.01 -0.55 8.29 7.75 1ridA1 TYR 147 HA 0.12 0.12 1.11 -0.75 4.56 5.16 1ridA1 TYR 147 HB2 0.08 -0.02 -0.00 -0.04 3.06 3.07 1ridA1 TYR 147 HB3 0.09 -0.05 -0.13 -0.04 2.98 2.85 1ridA1 TYR 147 HD2 0.10 -0.07 -0.07 -0.04 7.15 7.07 1ridA1 TYR 147 HE2 0.10 -0.05 -0.06 -0.04 6.85 6.81 1ridA1 THR 148 H 0.15 0.17 0.03 -0.55 8.28 8.08 1ridA1 THR 148 HA 0.03 0.30 0.36 -0.75 4.39 4.33 1ridA1 THR 148 HB 0.02 -0.13 0.10 -0.04 4.32 4.27 1ridA1 THR 148 HG23 0.06 0.03 -0.01 -0.04 1.22 1.26 1ridA1 ASP 149 H -0.00 0.07 -0.00 -0.55 8.40 7.92 1ridA1 ASP 149 HA -0.10 -0.02 0.43 -0.75 4.63 4.19 1ridA1 ASP 149 HB2 -0.07 0.06 -0.13 -0.04 2.71 2.54 1ridA1 ASP 149 HB3 -0.03 0.03 0.13 -0.04 2.70 2.80 1ridA1 GLY 150 H -0.02 0.04 0.15 -0.55 8.43 8.06 1ridA1 GLY 150 HA2 0.02 0.12 0.59 -0.51 4.01 4.23 1ridA1 GLY 150 HA3 0.01 -0.04 0.40 -0.51 4.01 3.87 1ridA1 SER 151 H 0.08 0.24 0.39 -0.55 8.46 8.62 1ridA1 SER 151 HA 0.03 0.05 0.62 -0.75 4.49 4.44 1ridA1 SER 151 HB2 0.01 -0.11 0.14 -0.04 3.95 3.94 1ridA1 SER 151 HB3 0.06 0.00 -0.17 -0.04 3.93 3.78 1ridA1 VAL 152 H 0.00 0.12 0.18 -0.55 8.24 7.99 1ridA1 VAL 152 HA 0.08 0.21 0.88 -0.75 4.13 4.54 1ridA1 VAL 152 HB 0.01 -0.03 0.12 -0.04 2.12 2.18 1ridA1 VAL 152 HG13 0.05 0.02 0.03 -0.04 0.97 1.02 1ridA1 VAL 152 HG23 0.02 0.01 0.00 -0.04 0.95 0.94 1ridA1 VAL 153 H 0.15 0.11 0.40 -0.55 8.24 8.35 1ridA1 VAL 153 HA 0.21 0.21 0.95 -0.75 4.13 4.75 1ridA1 VAL 153 HB 0.22 -0.18 0.13 -0.04 2.12 2.25 1ridA1 VAL 153 HG13 0.13 0.04 0.02 -0.04 0.97 1.11 1ridA1 VAL 153 HG23 0.49 0.27 -0.14 -0.04 0.95 1.53 1ridA1 THR 154 H 0.07 0.29 0.24 -0.55 8.28 8.33 1ridA1 THR 154 HA 0.10 0.12 0.99 -0.75 4.39 4.85 1ridA1 THR 154 HB -0.02 0.19 0.08 -0.04 4.32 4.53 1ridA1 THR 154 HG23 -0.00 0.01 0.06 -0.04 1.22 1.24 1ridA1 TYR 155 H 0.24 0.18 0.19 -0.55 8.29 8.35 1ridA1 TYR 155 HA 0.04 0.17 1.04 -0.75 4.56 5.05 1ridA1 TYR 155 HB2 0.07 -0.07 -0.02 -0.04 3.06 3.00 1ridA1 TYR 155 HB3 0.02 0.06 -0.07 -0.04 2.98 2.95 1ridA1 TYR 155 HD2 -0.03 0.00 -0.17 -0.04 7.15 6.91 1ridA1 TYR 155 HE2 -0.20 -0.01 -0.12 -0.04 6.85 6.48 1ridA1 SER 156 H 0.16 0.74 0.37 -0.55 8.46 9.18 1ridA1 SER 156 HA 0.10 0.17 0.97 -0.75 4.49 4.97 1ridA1 SER 156 HB2 0.01 0.01 -0.12 -0.04 3.95 3.80 1ridA1 SER 156 HB3 0.02 0.03 0.00 -0.04 3.93 3.94 1ridA1 CYS 157 H 0.06 0.23 0.17 -0.55 8.50 8.41 1ridA1 CYS 157 HA -0.02 0.15 0.79 -0.75 4.58 4.75 1ridA1 CYS 157 HB2 0.02 -0.02 -0.25 -0.04 2.97 2.67 1ridA1 CYS 157 HB3 0.08 -0.00 -0.18 -0.04 2.97 2.82 1ridA1 ASN 158 H 0.04 0.24 -0.02 -0.55 8.53 8.25 1ridA1 ASN 158 HA 0.05 0.10 0.68 -0.75 4.76 4.83 1ridA1 ASN 158 HB2 0.13 0.03 0.04 -0.04 2.88 3.05 1ridA1 ASN 158 HB3 0.06 0.05 -0.06 -0.04 2.79 2.81 1ridA1 ASN 158 HD21 -0.01 0.03 -0.20 -0.04 7.03 6.81 1ridA1 ASN 158 HD22 -0.01 0.00 -0.15 -0.04 7.74 7.54 1ridA1 SER 159 H 0.04 0.16 0.11 -0.55 8.46 8.23 1ridA1 SER 159 HA 0.05 -0.08 0.31 -0.75 4.49 4.02 1ridA1 SER 159 HB2 0.02 0.01 0.12 -0.04 3.95 4.05 1ridA1 SER 159 HB3 0.01 0.03 0.09 -0.04 3.93 4.01 1ridA1 GLY 160 H 0.06 -0.04 0.07 -0.55 8.43 7.97 1ridA1 GLY 160 HA2 -0.02 -0.04 0.28 -0.51 4.01 3.71 1ridA1 GLY 160 HA3 -0.06 0.16 0.87 -0.51 4.01 4.47 1ridA1 TYR 161 H 0.09 0.17 0.18 -0.55 8.29 8.18 1ridA1 TYR 161 HA -0.02 0.14 0.53 -0.75 4.56 4.45 1ridA1 TYR 161 HB2 -0.01 -0.06 -0.23 -0.04 3.06 2.71 1ridA1 TYR 161 HB3 -0.03 -0.00 -0.17 -0.04 2.98 2.74 1ridA1 TYR 161 HD2 -0.03 0.02 -0.21 -0.04 7.15 6.89 1ridA1 TYR 161 HE2 -0.03 -0.00 -0.06 -0.04 6.85 6.72 1ridA1 SER 162 H 0.17 0.61 0.33 -0.55 8.46 9.02 1ridA1 SER 162 HA 0.03 0.07 0.99 -0.75 4.49 4.83 1ridA1 SER 162 HB2 -0.00 -0.02 0.30 -0.04 3.95 4.19 1ridA1 SER 162 HB3 -0.03 0.10 0.06 -0.04 3.93 4.03 1ridA1 LEU 163 H -0.31 0.08 0.18 -0.55 8.37 7.77 1ridA1 LEU 163 HA -0.25 0.41 1.17 -0.75 4.35 4.93 1ridA1 LEU 163 HB2 -0.93 -0.07 0.02 -0.04 1.64 0.62 1ridA1 LEU 163 HB3 -0.38 0.04 -0.01 -0.04 1.64 1.25 1ridA1 LEU 163 HG -0.14 -0.01 -0.35 -0.04 1.64 1.10 1ridA1 LEU 163 HD13 0.12 -0.01 -0.16 -0.04 0.93 0.83 1ridA1 LEU 163 HD23 -0.07 0.01 -0.30 -0.04 0.89 0.50 1ridA1 ILE 164 H -0.26 0.43 0.34 -0.55 8.25 8.21 1ridA1 ILE 164 HA -0.23 0.13 1.11 -0.75 4.18 4.43 1ridA1 ILE 164 HB -0.08 0.02 0.09 -0.04 1.89 1.87 1ridA1 ILE 164 HG12 -0.13 -0.02 0.12 -0.04 1.49 1.43 1ridA1 ILE 164 HG13 -0.08 0.22 -0.02 -0.04 1.21 1.29 1ridA1 ILE 164 HG23 -0.11 0.01 -0.36 -0.04 0.93 0.43 1ridA1 ILE 164 HD13 -0.10 -0.00 -0.14 -0.04 0.88 0.60 1ridA1 GLY 165 H -0.03 0.26 0.28 -0.55 8.43 8.40 1ridA1 GLY 165 HA2 -0.01 0.17 0.44 -0.51 4.01 4.10 1ridA1 GLY 165 HA3 0.05 -0.03 0.25 -0.51 4.01 3.77 1ridA1 ASN 166 H 0.06 0.17 0.12 -0.55 8.53 8.33 1ridA1 ASN 166 HA 0.05 0.15 0.13 -0.75 4.76 4.33 1ridA1 ASN 166 HB2 0.06 -0.00 0.20 -0.04 2.88 3.09 1ridA1 ASN 166 HB3 0.04 0.01 -0.06 -0.04 2.79 2.74 1ridA1 ASN 166 HD21 0.05 0.01 -0.06 -0.04 7.03 6.99 1ridA1 ASN 166 HD22 0.04 0.00 -0.15 -0.04 7.74 7.60 1ridA1 SER 167 H 0.06 0.23 0.02 -0.55 8.46 8.23 1ridA1 SER 167 HA 0.06 0.05 0.22 -0.75 4.49 4.06 1ridA1 SER 167 HB2 0.00 -0.02 0.13 -0.04 3.95 4.03 1ridA1 SER 167 HB3 0.00 0.21 0.00 -0.04 3.93 4.10 1ridA1 GLY 168 H 0.10 0.05 0.02 -0.55 8.43 8.06 1ridA1 GLY 168 HA2 0.09 0.10 0.40 -0.51 4.01 4.09 1ridA1 GLY 168 HA3 0.07 0.20 0.73 -0.51 4.01 4.50 1ridA1 VAL 169 H 0.15 0.42 0.40 -0.55 8.24 8.67 1ridA1 VAL 169 HA 0.18 0.08 0.65 -0.75 4.13 4.29 1ridA1 VAL 169 HB 0.24 -0.15 0.19 -0.04 2.12 2.37 1ridA1 VAL 169 HG13 0.25 0.03 -0.08 -0.04 0.97 1.13 1ridA1 VAL 169 HG23 0.28 0.06 -0.15 -0.04 0.95 1.09 1ridA1 LEU 170 H 0.21 0.22 0.17 -0.55 8.37 8.43 1ridA1 LEU 170 HA 0.16 0.30 1.02 -0.75 4.35 5.08 1ridA1 LEU 170 HB2 0.10 0.04 -0.17 -0.04 1.64 1.57 1ridA1 LEU 170 HB3 0.10 0.03 0.06 -0.04 1.64 1.80 1ridA1 LEU 170 HG 0.05 -0.06 -0.11 -0.04 1.64 1.48 1ridA1 LEU 170 HD13 0.05 0.03 0.01 -0.04 0.93 0.98 1ridA1 LEU 170 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.81 1ridA1 CYS 171 H 0.06 0.33 0.20 -0.55 8.50 8.54 1ridA1 CYS 171 HA -0.05 0.07 0.63 -0.75 4.58 4.47 1ridA1 CYS 171 HB2 -0.43 0.44 0.35 -0.04 2.97 3.29 1ridA1 CYS 171 HB3 -0.18 -0.04 -0.12 -0.04 2.97 2.59 1ridA1 SER 172 H -0.08 0.19 -0.03 -0.55 8.46 7.98 1ridA1 SER 172 HA -0.08 0.10 0.64 -0.75 4.49 4.40 1ridA1 SER 172 HB2 -0.02 0.06 -0.23 -0.04 3.95 3.72 1ridA1 SER 172 HB3 -0.03 0.04 0.06 -0.04 3.93 3.96 1ridA1 GLY 173 H -0.15 0.10 0.05 -0.55 8.43 7.89 1ridA1 GLY 173 HA2 -0.12 -0.18 0.35 -0.51 4.01 3.56 1ridA1 GLY 173 HA3 -0.08 0.28 0.93 -0.51 4.01 4.63 1ridA1 GLY 174 H -0.23 -0.04 0.19 -0.55 8.43 7.81 1ridA1 GLY 174 HA2 -0.26 0.07 0.36 -0.51 4.01 3.67 1ridA1 GLY 174 HA3 -0.15 0.17 0.90 -0.51 4.01 4.42 1ridA1 GLU 175 H -0.38 0.22 0.23 -0.55 8.60 8.12 1ridA1 GLU 175 HA -0.15 0.13 0.44 -0.75 4.29 3.96 1ridA1 GLU 175 HB2 -0.09 -0.08 -0.40 -0.04 2.09 1.49 1ridA1 GLU 175 HB3 -0.04 0.01 -0.17 -0.04 1.99 1.75 1ridA1 GLU 175 HG2 0.00 -0.02 0.10 -0.04 2.34 2.38 1ridA1 GLU 175 HG3 -0.04 0.18 0.17 -0.04 2.34 2.60 1ridA1 TRP 176 H 0.12 0.25 0.15 -0.55 7.97 7.94 1ridA1 TRP 176 HA 0.03 0.23 1.03 -0.75 4.62 5.15 1ridA1 TRP 176 HB2 0.02 -0.01 0.13 -0.04 3.23 3.33 1ridA1 TRP 176 HB3 0.04 0.06 -0.01 -0.04 3.23 3.28 1ridA1 TRP 176 HD1 0.02 0.00 -0.05 -0.04 7.22 7.15 1ridA1 TRP 176 HE1 0.01 0.03 -0.12 -0.04 10.20 10.08 1ridA1 TRP 176 HE3 0.07 0.01 -0.08 -0.04 7.59 7.55 1ridA1 TRP 176 HZ2 -0.02 0.03 -0.52 -0.04 7.44 6.89 1ridA1 TRP 176 HZ3 0.09 0.01 -0.15 -0.04 7.13 7.03 1ridA1 TRP 176 HH2 -0.03 0.13 -0.04 -0.04 7.19 7.21 1ridA1 SER 177 H 0.27 0.73 0.21 -0.55 8.46 9.13 1ridA1 SER 177 HA 0.12 0.17 0.88 -0.75 4.49 4.90 1ridA1 SER 177 HB2 0.07 0.01 0.10 -0.04 3.95 4.09 1ridA1 SER 177 HB3 0.07 -0.02 -0.15 -0.04 3.93 3.79 1ridA1 ASP 178 H 0.13 0.21 -0.27 -0.55 8.40 7.93 1ridA1 ASP 178 HA 0.05 0.05 0.41 -0.75 4.63 4.38 1ridA1 ASP 178 HB2 0.11 0.24 0.38 -0.04 2.71 3.41 1ridA1 ASP 178 HB3 0.12 -0.08 0.10 -0.04 2.70 2.80 1ridA1 PRO 179 HA -0.08 0.14 0.53 -0.51 4.44 4.52 1ridA1 PRO 179 HB2 -0.06 0.06 -0.08 -0.04 2.28 2.15 1ridA1 PRO 179 HB3 -0.03 0.02 0.04 -0.04 2.02 2.01 1ridA1 PRO 179 HG2 -0.03 0.07 0.02 -0.04 2.03 2.06 1ridA1 PRO 179 HG3 -0.00 0.05 0.01 -0.04 2.03 2.04 1ridA1 PRO 179 HD2 0.01 0.03 0.13 -0.04 3.68 3.80 1ridA1 PRO 179 HD3 0.03 0.09 0.08 -0.04 3.65 3.80 1ridA1 PRO 180 HA -0.37 0.12 0.53 -0.51 4.44 4.21 1ridA1 PRO 180 HB2 -0.60 -0.07 0.02 -0.04 2.28 1.59 1ridA1 PRO 180 HB3 -1.08 0.03 0.04 -0.04 2.02 0.96 1ridA1 PRO 180 HG2 -0.26 -0.03 0.10 -0.04 2.03 1.80 1ridA1 PRO 180 HG3 -0.38 0.09 0.04 -0.04 2.03 1.75 1ridA1 PRO 180 HD2 -0.16 0.03 0.20 -0.04 3.68 3.71 1ridA1 PRO 180 HD3 -0.21 0.30 0.34 -0.04 3.65 4.03 1ridA1 THR 181 H -0.25 0.30 0.32 -0.55 8.28 8.11 1ridA1 THR 181 HA -0.18 0.04 0.76 -0.75 4.39 4.25 1ridA1 THR 181 HB -0.11 -0.00 -0.17 -0.04 4.32 4.00 1ridA1 THR 181 HG23 -0.09 0.02 0.02 -0.04 1.22 1.13 1ridA1 CYS 182 H -0.20 0.15 0.17 -0.55 8.50 8.06 1ridA1 CYS 182 HA -0.16 0.33 1.01 -0.75 4.58 5.01 1ridA1 CYS 182 HB2 -0.46 -0.01 0.18 -0.04 2.97 2.64 1ridA1 CYS 182 HB3 -0.97 -0.02 0.01 -0.04 2.97 1.95 1ridA1 GLN 183 H 0.05 0.87 0.43 -0.55 8.47 9.27 1ridA1 GLN 183 HA 0.26 0.12 0.68 -0.75 4.36 4.66 1ridA1 GLN 183 HB2 -0.00 -0.01 -0.38 -0.04 2.15 1.72 1ridA1 GLN 183 HB3 -0.00 0.03 -0.18 -0.04 2.02 1.83 1ridA1 GLN 183 HG2 -0.01 -0.00 -0.07 -0.04 2.40 2.28 1ridA1 GLN 183 HG3 0.02 -0.15 0.08 -0.04 2.39 2.31 1ridA1 GLN 183 HE21 0.04 -0.00 0.06 -0.04 6.97 7.02 1ridA1 GLN 183 HE22 0.04 -0.04 0.08 -0.04 7.69 7.72 1ridA1 ILE 184 H 0.01 0.19 0.09 -0.55 8.25 8.00 1ridA1 ILE 184 HA -0.02 0.09 0.78 -0.75 4.18 4.27 1ridA1 ILE 184 HB -0.05 -0.01 0.25 -0.04 1.89 2.04 1ridA1 ILE 184 HG12 -0.16 0.03 0.02 -0.04 1.49 1.35 1ridA1 ILE 184 HG13 -0.22 0.02 -0.07 -0.04 1.21 0.90 1ridA1 ILE 184 HG23 -0.06 0.00 -0.03 -0.04 0.93 0.80 1ridA1 ILE 184 HD13 -0.15 -0.01 0.07 -0.04 0.88 0.75 1ridA1 VAL 185 H -0.01 0.41 0.03 -0.55 8.24 8.12 1ridA1 VAL 185 HA -0.04 0.07 0.62 -0.75 4.13 4.03 1ridA1 VAL 185 HB -0.04 -0.02 -0.31 -0.04 2.12 1.72 1ridA1 VAL 185 HG13 -0.05 -0.01 -0.29 -0.04 0.97 0.59 1ridA1 VAL 185 HG23 -0.07 -0.01 0.07 -0.04 0.95 0.90 1ridA1 LYS 186 H -0.05 0.21 0.20 -0.55 8.42 8.23 1ridA1 LYS 186 HA -0.01 0.17 1.10 -0.75 4.32 4.83 1ridA1 LYS 186 HB2 -0.03 -0.10 0.11 -0.04 1.87 1.80 1ridA1 LYS 186 HB3 -0.02 0.26 0.08 -0.04 1.79 2.06 1ridA1 LYS 186 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.39 1ridA1 LYS 186 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.45 1ridA1 LYS 186 HD2 -0.02 -0.11 -0.32 -0.04 1.69 1.20 1ridA1 LYS 186 HD3 -0.03 -0.00 -0.07 -0.04 1.68 1.54 1ridA1 LYS 186 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.86 1ridA1 LYS 186 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.83 1ridA1 CYS 187 H 0.01 0.28 0.01 -0.55 8.50 8.24 1ridA1 CYS 187 HA -0.12 0.16 0.85 -0.75 4.58 4.71 1ridA1 CYS 187 HB2 -0.03 0.13 -0.02 -0.04 2.97 3.01 1ridA1 CYS 187 HB3 -0.02 -0.01 -0.11 -0.04 2.97 2.79 1ridA1 PRO 188 HA -0.01 0.05 0.56 -0.51 4.44 4.52 1ridA1 PRO 188 HB2 -0.03 0.05 -0.00 -0.04 2.28 2.26 1ridA1 PRO 188 HB3 -0.10 -0.02 0.06 -0.04 2.02 1.93 1ridA1 PRO 188 HG2 -1.00 0.04 -0.02 -0.04 2.03 1.00 1ridA1 PRO 188 HG3 -0.44 -0.01 0.05 -0.04 2.03 1.59 1ridA1 PRO 188 HD2 -0.39 0.09 0.18 -0.04 3.68 3.52 1ridA1 PRO 188 HD3 -0.24 0.30 0.31 -0.04 3.65 3.98 1ridA1 HIS 189 H 0.11 0.04 0.14 -0.55 8.41 8.15 1ridA1 HIS 189 HA 0.25 0.07 0.35 -0.75 4.63 4.55 1ridA1 HIS 189 HB2 0.19 -0.09 0.08 -0.04 3.26 3.40 1ridA1 HIS 189 HB3 0.21 0.08 -0.15 -0.04 3.20 3.29 1ridA1 HIS 189 HD2 0.17 0.01 0.08 -0.04 6.97 7.18 1ridA1 HIS 189 HE1 0.03 -0.08 0.08 -0.04 7.75 7.73 1ridA1 PRO 190 HA 0.16 0.07 0.44 -0.51 4.44 4.60 1ridA1 PRO 190 HB2 0.43 0.02 -0.10 -0.04 2.28 2.59 1ridA1 PRO 190 HB3 0.30 -0.01 0.02 -0.04 2.02 2.29 1ridA1 PRO 190 HG2 0.37 -0.01 0.07 -0.04 2.03 2.42 1ridA1 PRO 190 HG3 0.18 -0.00 0.04 -0.04 2.03 2.21 1ridA1 PRO 190 HD2 0.43 0.05 0.18 -0.04 3.68 4.31 1ridA1 PRO 190 HD3 0.16 0.15 0.14 -0.04 3.65 4.06 1ridA1 THR 191 H -0.45 0.14 0.17 -0.55 8.28 7.60 1ridA1 THR 191 HA -0.01 0.11 0.70 -0.75 4.39 4.44 1ridA1 THR 191 HB -0.08 -0.03 -0.04 -0.04 4.32 4.14 1ridA1 THR 191 HG23 0.22 0.04 -0.04 -0.04 1.22 1.40 1ridA1 ILE 192 H -0.08 0.31 0.15 -0.55 8.25 8.07 1ridA1 ILE 192 HA -0.25 0.10 0.58 -0.75 4.18 3.86 1ridA1 ILE 192 HB -0.56 0.13 -0.41 -0.04 1.89 1.01 1ridA1 ILE 192 HG12 -0.29 -0.11 -0.43 -0.04 1.49 0.61 1ridA1 ILE 192 HG13 -0.34 -0.12 0.06 -0.04 1.21 0.76 1ridA1 ILE 192 HG23 -0.15 0.01 -0.21 -0.04 0.93 0.54 1ridA1 ILE 192 HD13 -0.82 0.04 -0.20 -0.04 0.88 -0.13 1ridA1 SER 193 H -0.16 0.11 0.08 -0.55 8.46 7.94 1ridA1 SER 193 HA -0.07 0.12 0.59 -0.75 4.49 4.38 1ridA1 SER 193 HB2 -0.10 -0.04 0.18 -0.04 3.95 3.94 1ridA1 SER 193 HB3 -0.06 0.01 0.05 -0.04 3.93 3.89 1ridA1 ASN 194 H -0.17 0.11 0.03 -0.55 8.53 7.95 1ridA1 ASN 194 HA -0.12 0.18 0.85 -0.75 4.76 4.92 1ridA1 ASN 194 HB2 -0.37 0.10 0.21 -0.04 2.88 2.78 1ridA1 ASN 194 HB3 -0.39 -0.03 0.08 -0.04 2.79 2.40 1ridA1 ASN 194 HD21 -0.04 0.01 -0.10 -0.04 7.03 6.86 1ridA1 ASN 194 HD22 -0.10 -0.04 -0.09 -0.04 7.74 7.46 1ridA1 GLY 195 H -0.07 0.36 -0.03 -0.55 8.43 8.14 1ridA1 GLY 195 HA2 -0.16 0.09 0.43 -0.51 4.01 3.86 1ridA1 GLY 195 HA3 -0.19 0.04 0.30 -0.51 4.01 3.64 1ridA1 TYR 196 H -0.30 0.69 0.28 -0.55 8.29 8.40 1ridA1 TYR 196 HA 0.08 0.20 0.86 -0.75 4.56 4.96 1ridA1 TYR 196 HB2 -0.03 0.03 0.00 -0.04 3.06 3.02 1ridA1 TYR 196 HB3 -0.02 0.04 -0.08 -0.04 2.98 2.88 1ridA1 TYR 196 HD2 -0.03 -0.02 -0.25 -0.04 7.15 6.81 1ridA1 TYR 196 HE2 -0.04 -0.03 -0.19 -0.04 6.85 6.55 1ridA1 LEU 197 H 0.24 0.24 0.13 -0.55 8.37 8.44 1ridA1 LEU 197 HA 0.06 0.15 0.99 -0.75 4.35 4.80 1ridA1 LEU 197 HB2 -0.10 0.12 0.00 -0.04 1.64 1.62 1ridA1 LEU 197 HB3 0.08 0.00 -0.15 -0.04 1.64 1.53 1ridA1 LEU 197 HG 0.07 0.02 -0.08 -0.04 1.64 1.61 1ridA1 LEU 197 HD13 0.50 0.01 0.06 -0.04 0.93 1.45 1ridA1 LEU 197 HD23 0.28 -0.01 -0.15 -0.04 0.89 0.97 1ridA1 SER 198 H 0.04 0.26 0.00 -0.55 8.46 8.21 1ridA1 SER 198 HA 0.08 0.11 0.76 -0.75 4.49 4.68 1ridA1 SER 198 HB2 0.06 0.04 -0.20 -0.04 3.95 3.82 1ridA1 SER 198 HB3 0.07 0.01 0.08 -0.04 3.93 4.05 1ridA1 SER 199 H 0.14 0.25 -0.27 -0.55 8.46 8.04 1ridA1 SER 199 HA 0.05 0.01 0.41 -0.75 4.49 4.21 1ridA1 SER 199 HB2 0.01 0.16 0.08 -0.04 3.95 4.17 1ridA1 SER 199 HB3 0.00 -0.02 0.02 -0.04 3.93 3.89 1ridA1 GLY 200 H 0.08 0.11 0.06 -0.55 8.43 8.15 1ridA1 GLY 200 HA2 0.10 0.01 0.32 -0.51 4.01 3.92 1ridA1 GLY 200 HA3 0.09 0.08 0.36 -0.51 4.01 4.03 1ridA1 PHE 201 H 0.25 0.06 -0.01 -0.55 8.34 8.08 1ridA1 PHE 201 HA 0.24 0.21 0.76 -0.75 4.62 5.08 1ridA1 PHE 201 HB2 0.10 -0.09 -0.00 -0.04 3.15 3.11 1ridA1 PHE 201 HB3 0.07 -0.05 0.15 -0.04 3.06 3.19 1ridA1 PHE 201 HD2 0.12 -0.05 -0.08 -0.04 7.28 7.23 1ridA1 PHE 201 HE2 0.15 -0.04 -0.01 -0.04 7.38 7.44 1ridA1 PHE 201 HZ 0.13 -0.01 0.02 -0.04 7.32 7.42 1ridA1 LYS 202 H -0.25 0.27 0.14 -0.55 8.42 8.02 1ridA1 LYS 202 HA -0.18 0.13 0.82 -0.75 4.32 4.33 1ridA1 LYS 202 HB2 -1.01 0.06 -0.11 -0.04 1.87 0.77 1ridA1 LYS 202 HB3 -0.41 -0.05 0.06 -0.04 1.79 1.35 1ridA1 LYS 202 HG2 -0.09 -0.02 -0.06 -0.04 1.46 1.24 1ridA1 LYS 202 HG3 -0.03 0.00 -0.25 -0.04 1.46 1.14 1ridA1 LYS 202 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 1ridA1 LYS 202 HD3 -0.10 0.03 0.04 -0.04 1.68 1.62 1ridA1 LYS 202 HE2 0.04 0.02 -0.03 -0.04 2.99 2.97 1ridA1 LYS 202 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 1ridA1 ARG 203 H -0.25 0.08 0.14 -0.55 8.46 7.87 1ridA1 ARG 203 HA -0.14 0.15 0.58 -0.75 4.34 4.17 1ridA1 ARG 203 HB2 -0.11 -0.06 0.17 -0.04 1.90 1.87 1ridA1 ARG 203 HB3 -0.04 0.02 0.04 -0.04 1.80 1.79 1ridA1 ARG 203 HG2 0.02 0.04 -0.00 -0.04 1.67 1.69 1ridA1 ARG 203 HG3 -0.04 -0.03 0.05 -0.04 1.67 1.60 1ridA1 ARG 203 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.18 1ridA1 ARG 203 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 1ridA1 SER 204 H -0.28 0.08 0.11 -0.55 8.46 7.83 1ridA1 SER 204 HA -0.29 0.21 0.88 -0.75 4.49 4.53 1ridA1 SER 204 HB2 -0.10 -0.01 -0.03 -0.04 3.95 3.76 1ridA1 SER 204 HB3 -0.12 -0.06 0.08 -0.04 3.93 3.79 1ridA1 TYR 205 H -0.04 0.27 0.13 -0.55 8.29 8.09 1ridA1 TYR 205 HA -0.05 0.10 0.98 -0.75 4.56 4.84 1ridA1 TYR 205 HB2 -0.07 0.46 0.03 -0.04 3.06 3.44 1ridA1 TYR 205 HB3 -0.02 -0.06 0.01 -0.04 2.98 2.87 1ridA1 TYR 205 HD2 -0.13 -0.02 -0.07 -0.04 7.15 6.89 1ridA1 TYR 205 HE2 -0.13 0.10 0.05 -0.04 6.85 6.83 1ridA1 SER 206 H 0.17 0.04 0.17 -0.55 8.46 8.29 1ridA1 SER 206 HA 0.04 0.11 0.94 -0.75 4.49 4.82 1ridA1 SER 206 HB2 0.07 0.05 0.15 -0.04 3.95 4.17 1ridA1 SER 206 HB3 0.05 0.03 0.03 -0.04 3.93 3.99 1ridA1 TYR 207 H 0.26 -0.05 0.22 -0.55 8.29 8.18 1ridA1 TYR 207 HA 0.01 0.43 0.51 -0.75 4.56 4.75 1ridA1 TYR 207 HB2 0.04 -0.10 0.26 -0.04 3.06 3.21 1ridA1 TYR 207 HB3 0.03 0.08 0.13 -0.04 2.98 3.19 1ridA1 TYR 207 HD2 0.02 -0.11 0.11 -0.04 7.15 7.13 1ridA1 TYR 207 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.79 1ridA1 ASN 208 H 0.44 -0.02 0.15 -0.55 8.53 8.56 1ridA1 ASN 208 HA 0.05 -0.08 0.48 -0.75 4.76 4.46 1ridA1 ASN 208 HB2 0.12 -0.05 0.01 -0.04 2.88 2.92 1ridA1 ASN 208 HB3 0.09 0.49 -0.27 -0.04 2.79 3.06 1ridA1 ASN 208 HD21 0.17 -0.03 -0.09 -0.04 7.03 7.05 1ridA1 ASN 208 HD22 0.10 0.07 -0.08 -0.04 7.74 7.78 1ridA1 ASP 209 H 0.04 0.12 0.20 -0.55 8.40 8.21 1ridA1 ASP 209 HA -0.04 -0.06 0.63 -0.75 4.63 4.41 1ridA1 ASP 209 HB2 -0.04 0.14 -0.40 -0.04 2.71 2.38 1ridA1 ASP 209 HB3 0.07 -0.03 0.02 -0.04 2.70 2.71 1ridA1 ASN 210 H -0.02 0.02 0.03 -0.55 8.53 8.02 1ridA1 ASN 210 HA 0.10 -0.04 0.26 -0.75 4.76 4.32 1ridA1 ASN 210 HB2 0.13 0.32 0.01 -0.04 2.88 3.30 1ridA1 ASN 210 HB3 0.08 -0.12 0.13 -0.04 2.79 2.84 1ridA1 ASN 210 HD21 -0.11 -0.14 -0.00 -0.04 7.03 6.74 1ridA1 ASN 210 HD22 0.13 0.02 -0.07 -0.04 7.74 7.78 1ridA1 VAL 211 H -0.19 0.08 0.07 -0.55 8.24 7.65 1ridA1 VAL 211 HA -0.13 0.10 0.37 -0.75 4.13 3.73 1ridA1 VAL 211 HB -0.21 -0.03 0.14 -0.04 2.12 1.97 1ridA1 VAL 211 HG13 -0.09 0.01 0.03 -0.04 0.97 0.87 1ridA1 VAL 211 HG23 -0.36 0.01 -0.04 -0.04 0.95 0.52 1ridA1 ASP 212 H -0.18 0.09 0.09 -0.55 8.40 7.85 1ridA1 ASP 212 HA -0.12 0.11 0.57 -0.75 4.63 4.44 1ridA1 ASP 212 HB2 -0.08 -0.05 0.06 -0.04 2.71 2.59 1ridA1 ASP 212 HB3 -0.05 0.05 0.03 -0.04 2.70 2.69 1ridA1 PHE 213 H 0.07 0.17 0.11 -0.55 8.34 8.13 1ridA1 PHE 213 HA -0.06 0.17 0.90 -0.75 4.62 4.88 1ridA1 PHE 213 HB2 -0.08 -0.02 -0.11 -0.04 3.15 2.90 1ridA1 PHE 213 HB3 -0.11 0.02 -0.15 -0.04 3.06 2.78 1ridA1 PHE 213 HD2 -0.03 -0.05 -0.30 -0.04 7.28 6.86 1ridA1 PHE 213 HE2 -0.02 0.02 -0.18 -0.04 7.38 7.16 1ridA1 PHE 213 HZ -0.06 -0.06 -0.17 -0.04 7.32 6.99 1ridA1 LYS 214 H -0.08 0.73 0.33 -0.55 8.42 8.85 1ridA1 LYS 214 HA -0.13 0.12 0.87 -0.75 4.32 4.42 1ridA1 LYS 214 HB2 -0.15 -0.03 0.00 -0.04 1.87 1.66 1ridA1 LYS 214 HB3 -0.58 0.08 0.12 -0.04 1.79 1.37 1ridA1 LYS 214 HG2 -0.13 -0.06 -0.03 -0.04 1.46 1.20 1ridA1 LYS 214 HG3 -0.51 0.16 -0.14 -0.04 1.46 0.93 1ridA1 LYS 214 HD2 -0.07 -0.00 0.06 -0.04 1.69 1.63 1ridA1 LYS 214 HD3 -0.04 -0.03 0.04 -0.04 1.68 1.61 1ridA1 LYS 214 HE2 -0.04 0.02 0.09 -0.04 2.99 3.02 1ridA1 LYS 214 HE3 -0.14 -0.19 0.27 -0.04 2.99 2.89 1ridA1 CYS 215 H -0.15 0.16 0.15 -0.55 8.50 8.11 1ridA1 CYS 215 HA -0.22 0.15 0.86 -0.75 4.58 4.62 1ridA1 CYS 215 HB2 -0.00 0.04 -0.02 -0.04 2.97 2.95 1ridA1 CYS 215 HB3 -0.01 0.00 -0.04 -0.04 2.97 2.89 1ridA1 LYS 216 H -0.03 0.17 0.01 -0.55 8.42 8.02 1ridA1 LYS 216 HA 0.11 0.12 0.83 -0.75 4.32 4.62 1ridA1 LYS 216 HB2 0.23 0.02 -0.04 -0.04 1.87 2.03 1ridA1 LYS 216 HB3 0.09 -0.01 0.02 -0.04 1.79 1.85 1ridA1 LYS 216 HG2 0.30 -0.00 -0.35 -0.04 1.46 1.36 1ridA1 LYS 216 HG3 0.19 -0.00 -0.09 -0.04 1.46 1.52 1ridA1 LYS 216 HD2 0.17 0.00 -0.05 -0.04 1.69 1.77 1ridA1 LYS 216 HD3 0.61 0.01 -0.10 -0.04 1.68 2.16 1ridA1 LYS 216 HE2 0.33 -0.01 -0.12 -0.04 2.99 3.14 1ridA1 LYS 216 HE3 0.24 0.01 -0.06 -0.04 2.99 3.14 1ridA1 TYR 217 H -0.09 0.09 0.12 -0.55 8.29 7.87 1ridA1 TYR 217 HA 0.07 0.03 0.27 -0.75 4.56 4.17 1ridA1 TYR 217 HB2 0.10 0.11 -0.15 -0.04 3.06 3.08 1ridA1 TYR 217 HB3 0.03 -0.12 0.21 -0.04 2.98 3.06 1ridA1 TYR 217 HD2 0.05 0.01 -0.03 -0.04 7.15 7.14 1ridA1 TYR 217 HE2 0.03 0.01 -0.00 -0.04 6.85 6.84 1ridA1 GLY 218 H 0.15 0.08 0.11 -0.55 8.43 8.22 1ridA1 GLY 218 HA2 0.08 0.11 0.36 -0.51 4.01 4.06 1ridA1 GLY 218 HA3 0.02 -0.03 0.33 -0.51 4.01 3.82 1ridA1 TYR 219 H 0.17 0.34 0.18 -0.55 8.29 8.43 1ridA1 TYR 219 HA 0.01 0.06 0.69 -0.75 4.56 4.56 1ridA1 TYR 219 HB2 0.00 -0.03 -0.16 -0.04 3.06 2.82 1ridA1 TYR 219 HB3 -0.01 0.05 -0.37 -0.04 2.98 2.62 1ridA1 TYR 219 HD2 0.02 0.09 -0.24 -0.04 7.15 6.98 1ridA1 TYR 219 HE2 0.04 -0.03 -0.01 -0.04 6.85 6.81 1ridA1 LYS 220 H 0.13 0.71 0.16 -0.55 8.42 8.87 1ridA1 LYS 220 HA 0.05 0.14 0.99 -0.75 4.32 4.74 1ridA1 LYS 220 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 1ridA1 LYS 220 HB3 0.03 0.04 -0.03 -0.04 1.79 1.79 1ridA1 LYS 220 HG2 0.01 0.02 0.03 -0.04 1.46 1.49 1ridA1 LYS 220 HG3 0.02 -0.02 0.12 -0.04 1.46 1.54 1ridA1 LYS 220 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 1ridA1 LYS 220 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1ridA1 LYS 220 HE2 0.03 0.10 -0.22 -0.04 2.99 2.85 1ridA1 LYS 220 HE3 0.01 -0.04 -0.22 -0.04 2.99 2.70 1ridA1 LEU 221 H 0.02 0.14 0.19 -0.55 8.37 8.16 1ridA1 LEU 221 HA -0.01 0.16 0.86 -0.75 4.35 4.61 1ridA1 LEU 221 HB2 0.01 -0.05 0.16 -0.04 1.64 1.71 1ridA1 LEU 221 HB3 0.00 0.12 -0.05 -0.04 1.64 1.66 1ridA1 LEU 221 HG 0.02 0.02 -0.04 -0.04 1.64 1.60 1ridA1 LEU 221 HD13 -0.02 0.01 -0.25 -0.04 0.93 0.63 1ridA1 LEU 221 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1ridA1 SER 222 H -0.02 0.67 0.25 -0.55 8.46 8.81 1ridA1 SER 222 HA -0.00 0.12 0.89 -0.75 4.49 4.74 1ridA1 SER 222 HB2 -0.00 0.02 -0.08 -0.04 3.95 3.84 1ridA1 SER 222 HB3 -0.01 0.01 0.19 -0.04 3.93 4.07 1ridA1 GLY 223 H -0.00 0.24 -0.15 -0.55 8.43 7.97 1ridA1 GLY 223 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.81 1ridA1 GLY 223 HA3 -0.02 0.11 0.51 -0.51 4.01 4.10 1ridA1 SER 224 H 0.01 0.10 0.12 -0.55 8.46 8.14 1ridA1 SER 224 HA 0.02 0.03 0.46 -0.75 4.49 4.24 1ridA1 SER 224 HB2 0.01 -0.04 0.10 -0.04 3.95 3.99 1ridA1 SER 224 HB3 0.02 0.06 0.09 -0.04 3.93 4.05 1ridA1 SER 225 H 0.03 0.10 0.10 -0.55 8.46 8.14 1ridA1 SER 225 HA 0.06 0.27 0.95 -0.75 4.49 5.03 1ridA1 SER 225 HB2 0.03 -0.06 0.19 -0.04 3.95 4.07 1ridA1 SER 225 HB3 0.04 -0.03 0.07 -0.04 3.93 3.97 1ridA1 SER 226 H 0.04 0.38 -0.12 -0.55 8.46 8.21 1ridA1 SER 226 HA 0.01 0.00 0.35 -0.75 4.49 4.09 1ridA1 SER 226 HB2 0.03 -0.05 -0.01 -0.04 3.95 3.87 1ridA1 SER 226 HB3 0.02 0.14 0.14 -0.04 3.93 4.18 1ridA1 SER 227 H 0.02 0.21 0.04 -0.55 8.46 8.19 1ridA1 SER 227 HA 0.05 0.01 0.70 -0.75 4.49 4.51 1ridA1 SER 227 HB2 0.06 0.07 -0.37 -0.04 3.95 3.67 1ridA1 SER 227 HB3 0.08 -0.09 0.05 -0.04 3.93 3.92 1ridA1 THR 228 H 0.06 0.27 0.17 -0.55 8.28 8.23 1ridA1 THR 228 HA 0.04 0.12 0.27 -0.75 4.39 4.07 1ridA1 THR 228 HB 0.04 0.06 -0.03 -0.04 4.32 4.35 1ridA1 THR 228 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.05 1ridA1 CYS 229 H 0.01 0.08 0.20 -0.55 8.50 8.24 1ridA1 CYS 229 HA 0.04 0.22 0.87 -0.75 4.58 4.95 1ridA1 CYS 229 HB2 0.01 -0.18 0.19 -0.04 2.97 2.95 1ridA1 CYS 229 HB3 -0.04 -0.10 0.06 -0.04 2.97 2.85 1ridA1 SER 230 H -0.05 0.59 0.18 -0.55 8.46 8.63 1ridA1 SER 230 HA -0.03 0.15 0.72 -0.75 4.49 4.57 1ridA1 SER 230 HB2 -0.04 -0.06 -0.19 -0.04 3.95 3.61 1ridA1 SER 230 HB3 -0.02 0.03 -0.07 -0.04 3.93 3.83 1ridA1 PRO 231 HA -0.06 0.05 0.32 -0.51 4.44 4.24 1ridA1 PRO 231 HB2 -0.03 0.01 -0.04 -0.04 2.28 2.18 1ridA1 PRO 231 HB3 -0.04 0.01 0.01 -0.04 2.02 1.96 1ridA1 PRO 231 HG2 -0.03 0.01 0.05 -0.04 2.03 2.02 1ridA1 PRO 231 HG3 -0.03 0.03 0.02 -0.04 2.03 2.01 1ridA1 PRO 231 HD2 -0.03 0.06 0.12 -0.04 3.68 3.79 1ridA1 PRO 231 HD3 -0.04 0.16 0.12 -0.04 3.65 3.85 1ridA1 GLY 232 H -0.06 0.17 0.16 -0.55 8.43 8.15 1ridA1 GLY 232 HA2 -0.06 -0.01 0.35 -0.51 4.01 3.78 1ridA1 GLY 232 HA3 -0.06 0.09 0.77 -0.51 4.01 4.30 1ridA1 ASN 233 H -0.10 0.17 -0.06 -0.55 8.53 8.00 1ridA1 ASN 233 HA -0.26 0.22 0.70 -0.75 4.76 4.67 1ridA1 ASN 233 HB2 -0.13 0.01 -0.15 -0.04 2.88 2.57 1ridA1 ASN 233 HB3 -0.13 -0.06 0.16 -0.04 2.79 2.72 1ridA1 ASN 233 HD21 -0.24 -0.01 -0.01 -0.04 7.03 6.73 1ridA1 ASN 233 HD22 -0.17 -0.05 0.05 -0.04 7.74 7.53 1ridA1 THR 234 H -0.27 0.41 -0.03 -0.55 8.28 7.85 1ridA1 THR 234 HA -0.28 0.14 0.72 -0.75 4.39 4.22 1ridA1 THR 234 HB 0.00 0.03 -0.20 -0.04 4.32 4.11 1ridA1 THR 234 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 1ridA1 TRP 235 H 0.30 0.19 0.15 -0.55 7.97 8.07 1ridA1 TRP 235 HA 0.00 0.26 0.94 -0.75 4.62 5.07 1ridA1 TRP 235 HB2 0.02 0.02 -0.12 -0.04 3.23 3.11 1ridA1 TRP 235 HB3 0.02 0.25 0.06 -0.04 3.23 3.51 1ridA1 TRP 235 HD1 0.01 -0.05 0.17 -0.04 7.22 7.32 1ridA1 TRP 235 HE1 0.02 0.00 0.03 -0.04 10.20 10.21 1ridA1 TRP 235 HE3 0.03 0.14 -0.11 -0.04 7.59 7.60 1ridA1 TRP 235 HZ2 0.03 -0.05 -0.01 -0.04 7.44 7.38 1ridA1 TRP 235 HZ3 0.06 0.21 -0.41 -0.04 7.13 6.95 1ridA1 TRP 235 HH2 0.07 0.23 -0.01 -0.04 7.19 7.45 1ridA1 LYS 236 H 0.16 0.89 0.11 -0.55 8.42 9.02 1ridA1 LYS 236 HA 0.12 -0.12 0.65 -0.75 4.32 4.21 1ridA1 LYS 236 HB2 0.08 -0.03 -0.36 -0.04 1.87 1.51 1ridA1 LYS 236 HB3 0.06 0.01 -0.03 -0.04 1.79 1.79 1ridA1 LYS 236 HG2 0.05 0.01 -0.11 -0.04 1.46 1.37 1ridA1 LYS 236 HG3 0.06 -0.04 0.08 -0.04 1.46 1.52 1ridA1 LYS 236 HD2 0.03 0.00 -0.09 -0.04 1.69 1.59 1ridA1 LYS 236 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 1ridA1 LYS 236 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 1ridA1 LYS 236 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 1ridA1 PRO 237 HA 0.07 -0.01 0.42 -0.51 4.44 4.40 1ridA1 PRO 237 HB2 0.02 0.11 0.01 -0.04 2.28 2.38 1ridA1 PRO 237 HB3 0.03 -0.05 0.12 -0.04 2.02 2.08 1ridA1 PRO 237 HG2 0.03 0.13 0.07 -0.04 2.03 2.23 1ridA1 PRO 237 HG3 0.03 -0.06 0.09 -0.04 2.03 2.05 1ridA1 PRO 237 HD2 0.05 0.27 0.46 -0.04 3.68 4.42 1ridA1 PRO 237 HD3 0.04 0.00 0.27 -0.04 3.65 3.93 1ridA1 GLU 238 H 0.06 0.02 0.13 -0.55 8.60 8.26 1ridA1 GLU 238 HA -0.00 0.02 0.34 -0.75 4.29 3.89 1ridA1 GLU 238 HB2 0.06 -0.03 0.20 -0.04 2.09 2.27 1ridA1 GLU 238 HB3 -0.03 -0.00 0.04 -0.04 1.99 1.95 1ridA1 GLU 238 HG2 -0.03 -0.03 0.03 -0.04 2.34 2.27 1ridA1 GLU 238 HG3 -0.25 0.05 0.05 -0.04 2.34 2.15 1ridA1 LEU 239 H -0.70 0.02 0.15 -0.55 8.37 7.28 1ridA1 LEU 239 HA -0.20 0.10 0.35 -0.75 4.35 3.85 1ridA1 LEU 239 HB2 -0.43 0.21 0.01 -0.04 1.64 1.39 1ridA1 LEU 239 HB3 -0.89 -0.08 0.15 -0.04 1.64 0.78 1ridA1 LEU 239 HG -0.79 -0.11 0.15 -0.04 1.64 0.85 1ridA1 LEU 239 HD13 -0.86 -0.04 0.08 -0.04 0.93 0.06 1ridA1 LEU 239 HD23 -0.28 0.06 -0.05 -0.04 0.89 0.58 1ridA1 PRO 240 HA -0.10 0.09 0.45 -0.51 4.44 4.37 1ridA1 PRO 240 HB2 -0.05 -0.05 -0.20 -0.04 2.28 1.94 1ridA1 PRO 240 HB3 -0.01 0.04 -0.11 -0.04 2.02 1.90 1ridA1 PRO 240 HG2 0.15 -0.08 -0.09 -0.04 2.03 1.97 1ridA1 PRO 240 HG3 0.14 0.12 -0.05 -0.04 2.03 2.20 1ridA1 PRO 240 HD2 0.09 0.00 0.10 -0.04 3.68 3.83 1ridA1 PRO 240 HD3 0.03 0.24 0.08 -0.04 3.65 3.96 1ridA1 LYS 241 H -0.10 0.26 0.12 -0.55 8.42 8.15 1ridA1 LYS 241 HA -0.22 0.13 0.92 -0.75 4.32 4.40 1ridA1 LYS 241 HB2 -0.12 0.10 -0.05 -0.04 1.87 1.75 1ridA1 LYS 241 HB3 -0.08 0.01 0.04 -0.04 1.79 1.71 1ridA1 LYS 241 HG2 -0.10 0.05 -0.11 -0.04 1.46 1.26 1ridA1 LYS 241 HG3 -0.13 -0.15 0.08 -0.04 1.46 1.22 1ridA1 LYS 241 HD2 -0.06 0.03 -0.04 -0.04 1.69 1.58 1ridA1 LYS 241 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.53 1ridA1 LYS 241 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1ridA1 LYS 241 HE3 -0.09 -0.08 -0.01 -0.04 2.99 2.77 1ridA1 CYS 242 H -0.17 0.13 0.12 -0.55 8.50 8.03 1ridA1 CYS 242 HA -0.05 0.20 0.95 -0.75 4.58 4.92 1ridA1 CYS 242 HB2 -0.14 -0.05 -0.10 -0.04 2.97 2.64 1ridA1 CYS 242 HB3 -0.21 0.34 0.24 -0.04 2.97 3.30 1ridA1 VAL 243 H 0.04 0.60 0.31 -0.55 8.24 8.64 1ridA1 VAL 243 HA 0.15 0.09 0.99 -0.75 4.13 4.61 1ridA1 VAL 243 HB 0.07 0.01 -0.01 -0.04 2.12 2.14 1ridA1 VAL 243 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1ridA1 VAL 243 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 1ridA1 ARG 244 H 0.43 0.11 0.09 -0.55 8.46 8.54 1ridA1 ARG 244 HA -0.06 0.05 0.45 -0.75 4.34 4.02 1ridA1 ARG 244 HB2 -1.56 0.10 0.11 -0.04 1.90 0.51 1ridA1 ARG 244 HB3 -0.13 -0.02 0.14 -0.04 1.80 1.75 1ridA1 ARG 244 HG2 -0.15 -0.03 0.08 -0.04 1.67 1.53 1ridA1 ARG 244 HG3 -0.33 0.13 0.12 -0.04 1.67 1.54 1ridA1 ARG 244 HD2 -0.32 0.02 0.04 -0.04 3.22 2.92 1ridA1 ARG 244 HD3 -0.11 -0.03 0.04 -0.04 3.22 3.08