============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 2 1.000 88.787 57.515 22.191 -99.200 -91.000 TYR 4 0.840 86.232 55.482 28.944 -99.200 -91.000 HIS 5 0.900 93.364 55.554 23.901 -99.200 -91.000 PHE 20 1.000 86.094 53.229 18.881 -99.200 -91.000 HIS 24 0.900 83.919 49.570 17.929 -99.200 -91.000 PHE 26 1.000 92.415 49.459 16.008 -99.200 -91.000 TYR 28 0.840 98.911 51.695 16.260 -99.200 -91.000 TRP 33 1.040 86.603 47.176 15.097 -99.200 -91.000 TRP6 33 1.020 84.435 46.255 14.890 -99.200 -91.000 TYR 53 0.840 62.802 78.342 31.582 -99.200 -91.000 TRP 56 1.040 58.084 73.311 33.746 -99.200 -91.000 TRP6 56 1.020 56.403 74.745 34.593 -99.200 -91.000 PHE 58 1.000 50.457 64.873 36.543 -99.200 -91.000 TYR 65 0.840 47.026 64.282 32.451 -99.200 -91.000 TYR 83 0.840 46.754 71.818 27.298 -99.200 -91.000 TRP 84 1.040 51.214 68.223 32.327 -99.200 -91.000 TRP6 84 1.020 52.410 69.064 34.176 -99.200 -91.000 TYR 93 0.840 52.928 78.659 35.718 -99.200 -91.000 TYR 98 0.840 54.516 70.211 21.410 -99.200 -91.000 PHE 117 1.000 51.922 80.593 23.395 -99.200 -91.000 HIS 123 0.900 58.299 72.986 21.071 -99.200 -91.000 PHE 129 1.000 49.615 68.559 22.682 -99.200 -91.000 HIS 132 0.900 52.183 61.307 22.315 -99.200 -91.000 TRP 134 1.040 47.215 60.836 16.334 -99.200 -91.000 TRP6 134 1.020 45.299 59.996 17.424 -99.200 -91.000 TYR 160 0.840 38.346 58.091 13.844 -99.200 -91.000 HIS 167 0.900 58.889 75.447 16.928 -99.200 -91.000 TYR 180 0.840 56.844 65.704 1.744 -99.200 -91.000 TYR 182 0.840 53.458 62.032 12.065 -99.200 -91.000 PHE 183 1.000 52.006 66.774 9.290 -99.200 -91.000 PHE 186 1.000 48.414 59.986 9.518 -99.200 -91.000 PHE 193 1.000 47.981 75.239 9.243 -99.200 -91.000 HIS 229 0.900 33.772 72.279 21.537 -99.200 -91.000 HIS 233 0.900 29.033 78.647 14.366 -99.200 -91.000 TRP 242 1.040 34.096 63.157 10.531 -99.200 -91.000 TRP6 242 1.020 35.020 61.422 11.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nuiA1 VAL 10 HA 0.24 -0.05 0.20 -0.75 4.13 3.77 1nuiA1 VAL 10 HB 0.06 0.04 -0.05 -0.04 2.12 2.13 1nuiA1 VAL 10 HG13 0.09 0.06 0.02 -0.04 0.97 1.10 1nuiA1 VAL 10 HG23 0.08 -0.00 0.05 -0.04 0.95 1.03 1nuiA1 PHE 11 H 0.19 0.07 0.08 -0.55 8.34 8.13 1nuiA1 PHE 11 HA -0.93 0.05 0.44 -0.75 4.62 3.43 1nuiA1 PHE 11 HB2 -0.35 -0.04 0.04 -0.04 3.15 2.75 1nuiA1 PHE 11 HB3 -0.15 -0.00 0.10 -0.04 3.06 2.96 1nuiA1 PHE 11 HD2 -0.42 0.02 -0.26 -0.04 7.28 6.58 1nuiA1 PHE 11 HE2 -0.37 0.02 -0.16 -0.04 7.38 6.83 1nuiA1 PHE 11 HZ -0.14 -0.08 -0.06 -0.04 7.32 7.00 1nuiA1 LEU 12 H -1.10 0.79 0.46 -0.55 8.37 7.97 1nuiA1 LEU 12 HA -0.28 0.16 0.84 -0.75 4.35 4.31 1nuiA1 LEU 12 HB2 -0.94 0.05 0.07 -0.04 1.64 0.77 1nuiA1 LEU 12 HB3 -0.75 -0.03 -0.06 -0.04 1.64 0.76 1nuiA1 LEU 12 HG -0.33 -0.08 -0.35 -0.04 1.64 0.84 1nuiA1 LEU 12 HD13 -0.25 0.01 -0.18 -0.04 0.93 0.47 1nuiA1 LEU 12 HD23 -0.13 0.01 -0.23 -0.04 0.89 0.50 1nuiA1 TYR 13 H -1.31 0.34 0.31 -0.55 8.29 7.08 1nuiA1 TYR 13 HA -0.32 -0.01 0.36 -0.75 4.56 3.84 1nuiA1 TYR 13 HB2 -0.03 -0.06 0.14 -0.04 3.06 3.07 1nuiA1 TYR 13 HB3 -0.07 0.24 0.27 -0.04 2.98 3.38 1nuiA1 TYR 13 HD2 -0.11 0.22 -0.34 -0.04 7.15 6.88 1nuiA1 TYR 13 HE2 -0.08 0.01 -0.11 -0.04 6.85 6.63 1nuiA1 HIS 14 H 0.41 0.09 0.17 -0.55 8.41 8.53 1nuiA1 HIS 14 HA 0.02 0.04 0.66 -0.75 4.63 4.59 1nuiA1 HIS 14 HB2 0.10 -0.06 0.15 -0.04 3.26 3.41 1nuiA1 HIS 14 HB3 0.07 0.12 0.16 -0.04 3.20 3.51 1nuiA1 HIS 14 HD2 0.37 -0.02 0.07 -0.04 6.97 7.35 1nuiA1 HIS 14 HE1 0.08 -0.05 -0.03 -0.04 7.75 7.70 1nuiA1 ILE 15 H 0.09 0.99 0.43 -0.55 8.25 9.21 1nuiA1 ILE 15 HA 0.08 0.15 0.76 -0.75 4.18 4.42 1nuiA1 ILE 15 HB -0.01 -0.10 -0.17 -0.04 1.89 1.57 1nuiA1 ILE 15 HG12 -0.01 0.02 -0.52 -0.04 1.49 0.94 1nuiA1 ILE 15 HG13 -0.04 -0.04 -0.16 -0.04 1.21 0.93 1nuiA1 ILE 15 HG23 0.02 0.06 -0.03 -0.04 0.93 0.93 1nuiA1 ILE 15 HD13 0.28 0.04 0.01 -0.04 0.88 1.17 1nuiA1 PRO 16 HA 0.03 0.07 0.39 -0.51 4.44 4.42 1nuiA1 PRO 16 HB2 0.01 0.04 -0.02 -0.04 2.28 2.28 1nuiA1 PRO 16 HB3 0.02 0.10 0.19 -0.04 2.02 2.29 1nuiA1 PRO 16 HG2 0.01 -0.03 0.04 -0.04 2.03 2.02 1nuiA1 PRO 16 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 1nuiA1 PRO 16 HD2 0.03 0.09 0.23 -0.04 3.68 3.99 1nuiA1 PRO 16 HD3 0.03 0.14 0.16 -0.04 3.65 3.94 1nuiA1 CYS 17 H 0.02 0.03 -0.13 -0.55 8.50 7.86 1nuiA1 CYS 17 HA 0.00 0.23 0.63 -0.75 4.58 4.69 1nuiA1 CYS 17 HB2 0.00 0.03 -0.01 -0.04 2.97 2.95 1nuiA1 CYS 17 HB3 0.01 -0.23 0.11 -0.04 2.97 2.82 1nuiA1 ASP 18 H 0.00 0.21 0.12 -0.55 8.40 8.18 1nuiA1 ASP 18 HA 0.00 0.20 0.50 -0.75 4.63 4.58 1nuiA1 ASP 18 HB2 0.00 0.04 0.13 -0.04 2.71 2.84 1nuiA1 ASP 18 HB3 -0.00 0.07 0.06 -0.04 2.70 2.78 1nuiA1 ASN 19 H 0.00 -0.19 -0.44 -0.55 8.53 7.36 1nuiA1 ASN 19 HA 0.01 0.34 0.89 -0.75 4.76 5.25 1nuiA1 ASN 19 HB2 0.01 0.06 -0.05 -0.04 2.88 2.85 1nuiA1 ASN 19 HB3 0.01 -0.25 0.14 -0.04 2.79 2.64 1nuiA1 ASN 19 HD21 0.02 0.05 -0.06 -0.04 7.03 7.00 1nuiA1 ASN 19 HD22 0.02 0.01 -0.05 -0.04 7.74 7.67 1nuiA1 CYS 20 H 0.00 -0.01 0.08 -0.55 8.50 8.02 1nuiA1 CYS 20 HA 0.01 0.17 0.36 -0.75 4.58 4.37 1nuiA1 CYS 20 HB2 0.00 0.14 0.05 -0.04 2.97 3.13 1nuiA1 CYS 20 HB3 0.00 -0.06 0.15 -0.04 2.97 3.02 1nuiA1 GLY 21 H 0.01 -0.16 -0.40 -0.55 8.43 7.33 1nuiA1 GLY 21 HA2 0.01 0.24 0.22 -0.51 4.01 3.97 1nuiA1 GLY 21 HA3 0.01 0.20 0.60 -0.51 4.01 4.30 1nuiA1 SER 22 H 0.01 -0.21 -0.03 -0.55 8.46 7.69 1nuiA1 SER 22 HA 0.01 0.24 0.51 -0.75 4.49 4.50 1nuiA1 SER 22 HB2 0.03 -0.00 0.22 -0.04 3.95 4.15 1nuiA1 SER 22 HB3 0.02 0.04 0.09 -0.04 3.93 4.03 1nuiA1 SER 23 H 0.02 -0.05 0.20 -0.55 8.46 8.08 1nuiA1 SER 23 HA 0.01 0.35 1.09 -0.75 4.49 5.19 1nuiA1 SER 23 HB2 0.00 -0.08 0.13 -0.04 3.95 3.96 1nuiA1 SER 23 HB3 0.00 0.08 0.01 -0.04 3.93 3.99 1nuiA1 ASP 24 H 0.02 -0.02 0.20 -0.55 8.40 8.06 1nuiA1 ASP 24 HA 0.08 0.35 0.72 -0.75 4.63 5.03 1nuiA1 ASP 24 HB2 -0.02 -0.05 0.01 -0.04 2.71 2.61 1nuiA1 ASP 24 HB3 -0.08 0.03 0.07 -0.04 2.70 2.68 1nuiA1 GLY 25 H 0.05 -0.10 0.09 -0.55 8.43 7.92 1nuiA1 GLY 25 HA2 0.12 0.18 0.44 -0.51 4.01 4.25 1nuiA1 GLY 25 HA3 0.07 -0.12 0.41 -0.51 4.01 3.86 1nuiA1 ASN 26 H 0.09 0.29 -0.42 -0.55 8.53 7.94 1nuiA1 ASN 26 HA -0.01 0.24 0.76 -0.75 4.76 5.00 1nuiA1 ASN 26 HB2 0.01 -0.30 -0.18 -0.04 2.88 2.37 1nuiA1 ASN 26 HB3 0.02 0.38 -0.25 -0.04 2.79 2.90 1nuiA1 ASN 26 HD21 -0.02 0.02 -0.17 -0.04 7.03 6.82 1nuiA1 ASN 26 HD22 -0.01 0.19 -0.29 -0.04 7.74 7.59 1nuiA1 SER 27 H 0.09 0.41 0.32 -0.55 8.46 8.72 1nuiA1 SER 27 HA -0.26 0.15 0.92 -0.75 4.49 4.54 1nuiA1 SER 27 HB2 0.22 -0.04 0.06 -0.04 3.95 4.16 1nuiA1 SER 27 HB3 -0.20 0.02 -0.05 -0.04 3.93 3.66 1nuiA1 LEU 28 H -0.60 0.51 0.21 -0.55 8.37 7.94 1nuiA1 LEU 28 HA -0.19 0.24 0.86 -0.75 4.35 4.50 1nuiA1 LEU 28 HB2 -0.25 -0.05 -0.08 -0.04 1.64 1.22 1nuiA1 LEU 28 HB3 -0.64 0.14 0.15 -0.04 1.64 1.25 1nuiA1 LEU 28 HG -0.40 0.13 -0.43 -0.04 1.64 0.90 1nuiA1 LEU 28 HD13 -0.16 0.00 -0.19 -0.04 0.93 0.55 1nuiA1 LEU 28 HD23 -0.50 -0.02 -0.18 -0.04 0.89 0.14 1nuiA1 PHE 29 H -0.06 0.53 0.16 -0.55 8.34 8.41 1nuiA1 PHE 29 HA -0.31 0.23 1.09 -0.75 4.62 4.88 1nuiA1 PHE 29 HB2 -0.47 -0.15 -0.03 -0.04 3.15 2.47 1nuiA1 PHE 29 HB3 -0.10 0.10 0.02 -0.04 3.06 3.05 1nuiA1 PHE 29 HD2 -0.27 0.16 -0.24 -0.04 7.28 6.90 1nuiA1 PHE 29 HE2 0.10 -0.02 -0.14 -0.04 7.38 7.28 1nuiA1 PHE 29 HZ 0.26 -0.02 -0.12 -0.04 7.32 7.40 1nuiA1 SER 30 H 0.09 0.65 0.25 -0.55 8.46 8.90 1nuiA1 SER 30 HA -0.04 0.13 0.35 -0.75 4.49 4.18 1nuiA1 SER 30 HB2 0.06 -0.15 0.12 -0.04 3.95 3.94 1nuiA1 SER 30 HB3 0.02 0.01 0.04 -0.04 3.93 3.96 1nuiA1 ASP 31 H 0.11 0.16 -0.02 -0.55 8.40 8.10 1nuiA1 ASP 31 HA 0.06 0.04 0.34 -0.75 4.63 4.32 1nuiA1 ASP 31 HB2 0.31 -0.17 0.00 -0.04 2.71 2.81 1nuiA1 ASP 31 HB3 0.12 -0.01 -0.00 -0.04 2.70 2.77 1nuiA1 GLY 32 H -0.03 0.15 -0.76 -0.55 8.43 7.25 1nuiA1 GLY 32 HA2 -0.07 0.12 0.14 -0.51 4.01 3.69 1nuiA1 GLY 32 HA3 -0.04 0.07 0.84 -0.51 4.01 4.37 1nuiA1 HIS 33 H -0.02 -0.11 -0.16 -0.55 8.41 7.58 1nuiA1 HIS 33 HA -0.28 0.27 0.71 -0.75 4.63 4.58 1nuiA1 HIS 33 HB2 -0.94 0.26 0.04 -0.04 3.26 2.59 1nuiA1 HIS 33 HB3 -0.43 -0.13 0.01 -0.04 3.20 2.60 1nuiA1 HIS 33 HD2 -1.38 0.17 -0.36 -0.04 6.97 5.35 1nuiA1 HIS 33 HE1 -0.59 0.02 -0.11 -0.04 7.75 7.02 1nuiA1 THR 34 H -0.26 0.52 0.36 -0.55 8.28 8.35 1nuiA1 THR 34 HA -0.05 0.41 1.06 -0.75 4.39 5.06 1nuiA1 THR 34 HB -0.02 -0.13 -0.03 -0.04 4.32 4.10 1nuiA1 THR 34 HG23 -0.10 0.02 -0.33 -0.04 1.22 0.77 1nuiA1 PHE 35 H 0.23 0.30 0.30 -0.55 8.34 8.62 1nuiA1 PHE 35 HA 0.13 0.39 1.02 -0.75 4.62 5.40 1nuiA1 PHE 35 HB2 0.39 0.06 -0.08 -0.04 3.15 3.48 1nuiA1 PHE 35 HB3 0.36 -0.03 0.06 -0.04 3.06 3.40 1nuiA1 PHE 35 HD2 0.32 0.02 -0.18 -0.04 7.28 7.41 1nuiA1 PHE 35 HE2 0.22 0.03 -0.16 -0.04 7.38 7.43 1nuiA1 PHE 35 HZ 0.12 0.04 -0.10 -0.04 7.32 7.34 1nuiA1 CYS 36 H -0.16 0.65 0.24 -0.55 8.50 8.68 1nuiA1 CYS 36 HA -0.24 0.37 0.99 -0.75 4.58 4.95 1nuiA1 CYS 36 HB2 -0.06 0.06 0.03 -0.04 2.97 2.96 1nuiA1 CYS 36 HB3 -0.09 -0.18 0.23 -0.04 2.97 2.89 1nuiA1 TYR 37 H -0.22 0.64 0.29 -0.55 8.29 8.45 1nuiA1 TYR 37 HA -0.25 0.11 0.37 -0.75 4.56 4.04 1nuiA1 TYR 37 HB2 -0.01 0.08 0.17 -0.04 3.06 3.26 1nuiA1 TYR 37 HB3 -0.03 -0.13 0.19 -0.04 2.98 2.96 1nuiA1 TYR 37 HD2 0.15 -0.03 -0.07 -0.04 7.15 7.16 1nuiA1 TYR 37 HE2 0.09 0.00 -0.02 -0.04 6.85 6.88 1nuiA1 VAL 38 H 0.04 -0.02 -0.08 -0.55 8.24 7.64 1nuiA1 VAL 38 HA 0.03 0.14 0.35 -0.75 4.13 3.90 1nuiA1 VAL 38 HB 0.00 -0.27 0.14 -0.04 2.12 1.95 1nuiA1 VAL 38 HG13 0.03 0.05 -0.07 -0.04 0.97 0.93 1nuiA1 VAL 38 HG23 0.07 -0.01 0.11 -0.04 0.95 1.07 1nuiA1 CYS 39 H -0.03 -0.10 -0.02 -0.55 8.50 7.80 1nuiA1 CYS 39 HA -0.01 0.20 0.51 -0.75 4.58 4.52 1nuiA1 CYS 39 HB2 0.01 0.12 0.08 -0.04 2.97 3.13 1nuiA1 CYS 39 HB3 -0.00 -0.05 0.11 -0.04 2.97 2.99 1nuiA1 GLU 40 H -0.10 0.21 -0.39 -0.55 8.60 7.77 1nuiA1 GLU 40 HA 0.06 0.18 0.30 -0.75 4.29 4.08 1nuiA1 GLU 40 HB2 0.03 0.30 0.11 -0.04 2.09 2.49 1nuiA1 GLU 40 HB3 0.12 -0.09 0.22 -0.04 1.99 2.20 1nuiA1 GLU 40 HG2 0.02 -0.09 0.01 -0.04 2.34 2.24 1nuiA1 GLU 40 HG3 -0.10 0.30 -0.18 -0.04 2.34 2.32 1nuiA1 LYS 41 H 0.03 -0.08 0.04 -0.55 8.42 7.85 1nuiA1 LYS 41 HA 0.19 0.25 0.82 -0.75 4.32 4.82 1nuiA1 LYS 41 HB2 0.07 0.07 -0.09 -0.04 1.87 1.88 1nuiA1 LYS 41 HB3 0.06 -0.16 0.04 -0.04 1.79 1.68 1nuiA1 LYS 41 HG2 0.10 -0.01 -0.27 -0.04 1.46 1.24 1nuiA1 LYS 41 HG3 0.11 0.07 -0.03 -0.04 1.46 1.57 1nuiA1 LYS 41 HD2 0.04 0.03 -0.06 -0.04 1.69 1.67 1nuiA1 LYS 41 HD3 0.04 -0.12 -0.08 -0.04 1.68 1.48 1nuiA1 LYS 41 HE2 0.03 0.02 -0.06 -0.04 2.99 2.93 1nuiA1 LYS 41 HE3 0.04 -0.01 -0.10 -0.04 2.99 2.88 1nuiA1 TRP 42 H 0.34 0.24 0.10 -0.55 7.97 8.10 1nuiA1 TRP 42 HA 0.22 0.37 1.11 -0.75 4.62 5.56 1nuiA1 TRP 42 HB2 0.19 -0.01 -0.12 -0.04 3.23 3.24 1nuiA1 TRP 42 HB3 0.05 -0.01 0.17 -0.04 3.23 3.40 1nuiA1 TRP 42 HD1 -0.01 -0.05 -0.10 -0.04 7.22 7.02 1nuiA1 TRP 42 HE1 -0.32 -0.02 -0.14 -0.04 10.20 9.68 1nuiA1 TRP 42 HE3 -0.04 -0.02 -0.09 -0.04 7.59 7.40 1nuiA1 TRP 42 HZ2 -0.81 0.00 -0.11 -0.04 7.44 6.48 1nuiA1 TRP 42 HZ3 -0.10 -0.04 -0.08 -0.04 7.13 6.86 1nuiA1 TRP 42 HH2 -0.27 -0.00 -0.09 -0.04 7.19 6.79 1nuiA1 THR 43 H -0.14 0.35 0.20 -0.55 8.28 8.14 1nuiA1 THR 43 HA 0.04 0.17 0.98 -0.75 4.39 4.83 1nuiA1 THR 43 HB -0.03 0.05 0.03 -0.04 4.32 4.32 1nuiA1 THR 43 HG23 0.05 -0.02 -0.15 -0.04 1.22 1.06 1nuiA1 ALA 44 H -0.10 0.11 0.06 -0.55 8.40 7.93 1nuiA1 ALA 44 HA -0.28 0.16 0.71 -0.75 4.34 4.17 1nuiA1 ALA 44 HB3 -0.15 0.04 -0.02 -0.04 1.41 1.24 1nuiA1 THR 49 HA -0.03 -0.07 0.25 -0.75 4.39 3.79 1nuiA1 THR 49 HB -0.07 0.01 -0.13 -0.04 4.32 4.09 1nuiA1 THR 49 HG23 -0.03 -0.02 0.03 -0.04 1.22 1.16 1nuiA1 LYS 50 H -0.03 0.24 0.41 -0.55 8.42 8.49 1nuiA1 LYS 50 HA -0.03 0.15 0.53 -0.75 4.32 4.21 1nuiA1 LYS 50 HB2 -0.02 0.04 0.25 -0.04 1.87 2.09 1nuiA1 LYS 50 HB3 -0.01 -0.06 0.13 -0.04 1.79 1.80 1nuiA1 LYS 50 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.41 1nuiA1 LYS 50 HG3 -0.01 -0.03 -0.03 -0.04 1.46 1.35 1nuiA1 LYS 50 HD2 -0.01 0.09 0.25 -0.04 1.69 1.98 1nuiA1 LYS 50 HD3 -0.00 -0.08 0.10 -0.04 1.68 1.65 1nuiA1 LYS 50 HE2 -0.02 -0.07 0.22 -0.04 2.99 3.07 1nuiA1 LYS 50 HE3 -0.00 0.21 -0.08 -0.04 2.99 3.07 1nuiA1 GLU 51 H -0.02 0.09 -0.42 -0.55 8.60 7.71 1nuiA1 GLU 51 HA -0.01 0.11 0.55 -0.75 4.29 4.18 1nuiA1 GLU 51 HB2 -0.01 0.01 0.07 -0.04 2.09 2.12 1nuiA1 GLU 51 HB3 -0.01 -0.06 0.11 -0.04 1.99 2.00 1nuiA1 GLU 51 HG2 -0.00 0.02 -0.18 -0.04 2.34 2.13 1nuiA1 GLU 51 HG3 -0.00 0.00 0.01 -0.04 2.34 2.31 1nuiA1 ARG 52 H -0.01 0.05 -0.03 -0.55 8.46 7.92 1nuiA1 ARG 52 HA 0.02 -0.02 0.29 -0.75 4.34 3.88 1nuiA1 ARG 52 HB2 -0.00 -0.07 0.16 -0.04 1.90 1.95 1nuiA1 ARG 52 HB3 -0.02 0.11 -0.06 -0.04 1.80 1.80 1nuiA1 ARG 52 HG2 0.10 0.02 0.00 -0.04 1.67 1.75 1nuiA1 ARG 52 HG3 0.04 -0.06 0.04 -0.04 1.67 1.65 1nuiA1 ARG 52 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.21 1nuiA1 ARG 52 HD3 0.17 0.05 -0.07 -0.04 3.22 3.32 1nuiA1 ALA 53 H -0.05 0.64 -0.41 -0.55 8.40 8.03 1nuiA1 ALA 53 HA -0.11 -0.02 0.24 -0.75 4.34 3.70 1nuiA1 ALA 53 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 1nuiA1 SER 54 H -0.02 0.44 -0.15 -0.55 8.46 8.19 1nuiA1 SER 54 HA -0.01 0.01 0.47 -0.75 4.49 4.22 1nuiA1 SER 54 HB2 -0.00 -0.09 0.08 -0.04 3.95 3.90 1nuiA1 SER 54 HB3 -0.00 0.06 0.21 -0.04 3.93 4.16 1nuiA1 LYS 55 H 0.00 0.35 -0.10 -0.55 8.42 8.12 1nuiA1 LYS 55 HA 0.01 -0.03 0.27 -0.75 4.32 3.81 1nuiA1 LYS 55 HB2 0.02 0.18 0.03 -0.04 1.87 2.06 1nuiA1 LYS 55 HB3 0.01 -0.07 0.15 -0.04 1.79 1.84 1nuiA1 LYS 55 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 1nuiA1 LYS 55 HG3 0.00 0.12 -0.03 -0.04 1.46 1.52 1nuiA1 LYS 55 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1nuiA1 LYS 55 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1nuiA1 LYS 55 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1nuiA1 LYS 55 HE3 0.00 -0.03 -0.10 -0.04 2.99 2.82 1nuiA1 ARG 56 H 0.00 0.38 -1.26 -0.55 8.46 7.02 1nuiA1 ARG 56 HA 0.03 0.07 0.78 -0.75 4.34 4.45 1nuiA1 ARG 56 HB2 0.06 -0.04 -0.19 -0.04 1.90 1.69 1nuiA1 ARG 56 HB3 -0.02 0.20 -0.05 -0.04 1.80 1.89 1nuiA1 ARG 56 HG2 -0.03 -0.05 -0.01 -0.04 1.67 1.54 1nuiA1 ARG 56 HG3 0.00 -0.02 0.12 -0.04 1.67 1.73 1nuiA1 ARG 56 HD2 0.05 0.01 0.09 -0.04 3.22 3.33 1nuiA1 ARG 56 HD3 0.13 -0.03 0.01 -0.04 3.22 3.28 1nuiA1 LYS 57 H 0.00 0.74 0.32 -0.55 8.42 8.93 1nuiA1 LYS 57 HA 0.01 0.05 0.57 -0.75 4.32 4.20 1nuiA1 LYS 57 HB2 0.01 -0.02 0.22 -0.04 1.87 2.03 1nuiA1 LYS 57 HB3 0.01 -0.06 0.22 -0.04 1.79 1.92 1nuiA1 LYS 57 HG2 0.01 0.42 -0.17 -0.04 1.46 1.69 1nuiA1 LYS 57 HG3 0.01 -0.08 0.08 -0.04 1.46 1.43 1nuiA1 LYS 57 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 1nuiA1 LYS 57 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 1nuiA1 LYS 57 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1nuiA1 LYS 57 HE3 0.01 0.04 0.05 -0.04 2.99 3.05 1nuiA1 PRO 58 HA 0.02 0.03 0.45 -0.51 4.44 4.43 1nuiA1 PRO 58 HB2 0.02 0.03 0.08 -0.04 2.28 2.37 1nuiA1 PRO 58 HB3 0.02 0.02 0.14 -0.04 2.02 2.15 1nuiA1 PRO 58 HG2 0.02 -0.02 0.03 -0.04 2.03 2.02 1nuiA1 PRO 58 HG3 0.02 -0.00 0.09 -0.04 2.03 2.10 1nuiA1 PRO 58 HD2 0.02 0.01 0.28 -0.04 3.68 3.94 1nuiA1 PRO 58 HD3 0.02 0.26 0.29 -0.04 3.65 4.18 1nuiA1 SER 59 H 0.02 0.20 0.15 -0.55 8.46 8.28 1nuiA1 SER 59 HA 0.02 0.11 0.48 -0.75 4.49 4.35 1nuiA1 SER 59 HB2 0.02 -0.10 0.19 -0.04 3.95 4.02 1nuiA1 SER 59 HB3 0.02 0.21 -0.20 -0.04 3.93 3.92 1nuiA1 GLY 60 H 0.03 0.07 0.13 -0.55 8.43 8.11 1nuiA1 GLY 60 HA2 0.03 -0.03 0.33 -0.51 4.01 3.83 1nuiA1 GLY 60 HA3 0.02 0.13 0.56 -0.51 4.01 4.21 1nuiA1 GLY 61 H 0.03 0.16 0.08 -0.55 8.43 8.15 1nuiA1 GLY 61 HA2 0.03 0.20 0.62 -0.51 4.01 4.35 1nuiA1 GLY 61 HA3 0.03 -0.03 0.22 -0.51 4.01 3.73 1nuiA1 LYS 62 H 0.02 0.07 0.08 -0.55 8.42 8.04 1nuiA1 LYS 62 HA 0.01 0.10 0.38 -0.75 4.32 4.06 1nuiA1 LYS 62 HB2 0.02 -0.05 0.14 -0.04 1.87 1.93 1nuiA1 LYS 62 HB3 0.01 -0.04 0.08 -0.04 1.79 1.80 1nuiA1 LYS 62 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 1nuiA1 LYS 62 HG3 0.00 0.14 -0.01 -0.04 1.46 1.55 1nuiA1 LYS 62 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1nuiA1 LYS 62 HD3 0.01 0.00 0.03 -0.04 1.68 1.69 1nuiA1 LYS 62 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1nuiA1 LYS 62 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1nuiA1 PRO 63 HA -0.00 0.02 0.45 -0.51 4.44 4.39 1nuiA1 PRO 63 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 1nuiA1 PRO 63 HB3 0.00 0.05 0.16 -0.04 2.02 2.18 1nuiA1 PRO 63 HG2 -0.00 0.00 0.10 -0.04 2.03 2.09 1nuiA1 PRO 63 HG3 0.00 0.05 0.10 -0.04 2.03 2.13 1nuiA1 PRO 63 HD2 0.00 0.02 0.22 -0.04 3.68 3.88 1nuiA1 PRO 63 HD3 0.01 0.20 0.22 -0.04 3.65 4.03 1nuiA1 GLY 64 H -0.02 0.15 0.15 -0.55 8.43 8.16 1nuiA1 GLY 64 HA2 -0.06 -0.03 0.38 -0.51 4.01 3.79 1nuiA1 GLY 64 HA3 -0.05 0.14 0.71 -0.51 4.01 4.30 1nuiA1 THR 65 H -0.03 0.44 -0.36 -0.55 8.28 7.79 1nuiA1 THR 65 HA -0.10 -0.00 0.41 -0.75 4.39 3.94 1nuiA1 THR 65 HB 0.04 -0.02 0.06 -0.04 4.32 4.35 1nuiA1 THR 65 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 1nuiA1 TYR 66 H 0.10 0.13 0.17 -0.55 8.29 8.14 1nuiA1 TYR 66 HA 0.06 0.12 0.59 -0.75 4.56 4.58 1nuiA1 TYR 66 HB2 0.09 0.19 0.28 -0.04 3.06 3.58 1nuiA1 TYR 66 HB3 0.19 0.04 0.02 -0.04 2.98 3.20 1nuiA1 TYR 66 HD2 0.06 0.11 0.11 -0.04 7.15 7.38 1nuiA1 TYR 66 HE2 0.05 -0.03 0.03 -0.04 6.85 6.85 1nuiA1 ASN 67 H 0.25 0.13 0.14 -0.55 8.53 8.50 1nuiA1 ASN 67 HA 0.13 0.03 0.45 -0.75 4.76 4.62 1nuiA1 ASN 67 HB2 0.09 0.03 0.08 -0.04 2.88 3.04 1nuiA1 ASN 67 HB3 0.09 -0.02 0.05 -0.04 2.79 2.88 1nuiA1 ASN 67 HD21 0.03 0.00 -0.04 -0.04 7.03 6.98 1nuiA1 ASN 67 HD22 0.02 -0.04 -0.05 -0.04 7.74 7.62 1nuiA1 VAL 68 H 0.13 0.12 0.08 -0.55 8.24 8.02 1nuiA1 VAL 68 HA 0.20 -0.03 0.25 -0.75 4.13 3.79 1nuiA1 VAL 68 HB 0.11 0.00 0.01 -0.04 2.12 2.20 1nuiA1 VAL 68 HG13 0.16 -0.01 -0.38 -0.04 0.97 0.70 1nuiA1 VAL 68 HG23 0.09 -0.00 -0.31 -0.04 0.95 0.69 1nuiA1 TRP 69 H 0.43 0.05 0.01 -0.55 7.97 7.92 1nuiA1 TRP 69 HA 0.05 0.10 0.37 -0.75 4.62 4.39 1nuiA1 TRP 69 HB2 0.21 -0.07 -0.07 -0.04 3.23 3.25 1nuiA1 TRP 69 HB3 0.22 0.03 -0.20 -0.04 3.23 3.24 1nuiA1 TRP 69 HD1 -0.05 0.23 -0.08 -0.04 7.22 7.27 1nuiA1 TRP 69 HE1 -0.34 0.02 -0.11 -0.04 10.20 9.73 1nuiA1 TRP 69 HE3 -0.16 -0.01 -0.19 -0.04 7.59 7.19 1nuiA1 TRP 69 HZ2 -0.48 0.02 -0.11 -0.04 7.44 6.82 1nuiA1 TRP 69 HZ3 -0.51 -0.02 -0.19 -0.04 7.13 6.37 1nuiA1 TRP 69 HH2 -1.30 0.00 -0.15 -0.04 7.19 5.69 1nuiA1 ASN 70 H 0.15 0.19 0.03 -0.55 8.53 8.36 1nuiA1 ASN 70 HA 0.11 0.15 0.65 -0.75 4.76 4.91 1nuiA1 ASN 70 HB2 0.05 0.13 -0.02 -0.04 2.88 3.00 1nuiA1 ASN 70 HB3 0.02 0.00 0.05 -0.04 2.79 2.82 1nuiA1 ASN 70 HD21 -0.00 0.03 -0.03 -0.04 7.03 6.98 1nuiA1 ASN 70 HD22 0.02 0.08 -0.04 -0.04 7.74 7.76 1nuiA1 PHE 71 H -0.09 0.25 0.08 -0.55 8.34 8.02 1nuiA1 PHE 71 HA -1.18 0.05 0.30 -0.75 4.62 3.03 1nuiA1 PHE 71 HB2 -1.02 0.07 0.06 -0.04 3.15 2.22 1nuiA1 PHE 71 HB3 -0.46 -0.05 0.11 -0.04 3.06 2.63 1nuiA1 PHE 71 HD2 -1.31 -0.03 -0.14 -0.04 7.28 5.76 1nuiA1 PHE 71 HE2 -0.37 -0.04 -0.26 -0.04 7.38 6.68 1nuiA1 PHE 71 HZ -0.31 -0.11 -0.19 -0.04 7.32 6.67 1nuiA1 GLY 72 H -0.00 0.13 -0.10 -0.55 8.43 7.92 1nuiA1 GLY 72 HA2 -0.17 0.12 0.34 -0.51 4.01 3.79 1nuiA1 GLY 72 HA3 -0.04 0.07 0.28 -0.51 4.01 3.81 1nuiA1 GLU 73 H -0.08 0.37 -0.87 -0.55 8.60 7.48 1nuiA1 GLU 73 HA -0.07 0.22 0.91 -0.75 4.29 4.60 1nuiA1 GLU 73 HB2 -0.03 -0.04 0.01 -0.04 2.09 1.99 1nuiA1 GLU 73 HB3 -0.06 0.01 0.17 -0.04 1.99 2.07 1nuiA1 GLU 73 HG2 -0.04 0.07 -0.07 -0.04 2.34 2.26 1nuiA1 GLU 73 HG3 -0.04 -0.12 -0.47 -0.04 2.34 1.67 1nuiA1 SER 74 H -0.10 0.36 0.09 -0.55 8.46 8.26 1nuiA1 SER 74 HA -0.04 0.23 0.88 -0.75 4.49 4.81 1nuiA1 SER 74 HB2 0.49 -0.01 -0.01 -0.04 3.95 4.38 1nuiA1 SER 74 HB3 0.30 -0.08 0.04 -0.04 3.93 4.15 1nuiA1 ASN 75 H -0.12 0.14 0.06 -0.55 8.53 8.06 1nuiA1 ASN 75 HA -0.10 0.05 0.31 -0.75 4.76 4.26 1nuiA1 ASN 75 HB2 0.03 0.08 0.55 -0.04 2.88 3.50 1nuiA1 ASN 75 HB3 -0.01 -0.04 0.24 -0.04 2.79 2.93 1nuiA1 ASN 75 HD21 -0.02 -0.15 -0.02 -0.04 7.03 6.80 1nuiA1 ASN 75 HD22 0.01 0.79 0.20 -0.04 7.74 8.70 1nuiA1 GLY 76 H -0.21 0.02 -0.18 -0.55 8.43 7.52 1nuiA1 GLY 76 HA2 0.25 0.59 0.58 -0.51 4.01 4.92 1nuiA1 GLY 76 HA3 -0.63 -0.11 0.29 -0.51 4.01 3.04 1nuiA1 ARG 77 H 0.24 0.48 0.42 -0.55 8.46 9.06 1nuiA1 ARG 77 HA 0.24 0.12 0.67 -0.75 4.34 4.62 1nuiA1 ARG 77 HB2 0.14 -0.04 0.01 -0.04 1.90 1.97 1nuiA1 ARG 77 HB3 0.05 0.15 -0.05 -0.04 1.80 1.91 1nuiA1 ARG 77 HG2 0.17 -0.17 -0.01 -0.04 1.67 1.62 1nuiA1 ARG 77 HG3 0.10 -0.02 -0.08 -0.04 1.67 1.63 1nuiA1 ARG 77 HD2 0.04 0.17 -0.05 -0.04 3.22 3.34 1nuiA1 ARG 77 HD3 0.10 0.07 0.03 -0.04 3.22 3.38 1nuiA1 TYR 78 H 0.31 0.21 0.07 -0.55 8.29 8.33 1nuiA1 TYR 78 HA 0.29 0.14 0.82 -0.75 4.56 5.06 1nuiA1 TYR 78 HB2 0.11 -0.02 0.20 -0.04 3.06 3.32 1nuiA1 TYR 78 HB3 0.12 0.03 0.13 -0.04 2.98 3.22 1nuiA1 TYR 78 HD2 0.13 0.09 0.02 -0.04 7.15 7.35 1nuiA1 TYR 78 HE2 -0.01 -0.02 -0.28 -0.04 6.85 6.50 1nuiA1 SER 79 H 0.28 0.23 0.02 -0.55 8.46 8.45 1nuiA1 SER 79 HA 0.15 0.12 0.69 -0.75 4.49 4.70 1nuiA1 SER 79 HB2 0.11 -0.01 0.09 -0.04 3.95 4.10 1nuiA1 SER 79 HB3 0.15 0.02 -0.01 -0.04 3.93 4.05 1nuiA1 ALA 80 H 0.09 0.13 0.15 -0.55 8.40 8.23 1nuiA1 ALA 80 HA 0.08 0.18 0.38 -0.75 4.34 4.23 1nuiA1 ALA 80 HB3 0.06 -0.00 0.12 -0.04 1.41 1.55 1nuiA1 LEU 81 H 0.04 0.35 0.01 -0.55 8.37 8.22 1nuiA1 LEU 81 HA 0.05 0.14 0.66 -0.75 4.35 4.43 1nuiA1 LEU 81 HB2 -0.02 -0.11 0.18 -0.04 1.64 1.65 1nuiA1 LEU 81 HB3 0.00 0.00 -0.01 -0.04 1.64 1.60 1nuiA1 LEU 81 HG -0.01 0.05 -0.06 -0.04 1.64 1.57 1nuiA1 LEU 81 HD13 -0.21 0.00 -0.09 -0.04 0.93 0.58 1nuiA1 LEU 81 HD23 0.12 0.02 -0.29 -0.04 0.89 0.71 1nuiA1 THR 82 H 0.04 0.35 0.02 -0.55 8.28 8.15 1nuiA1 THR 82 HA 0.04 0.09 0.36 -0.75 4.39 4.12 1nuiA1 THR 82 HB 0.03 -0.00 0.08 -0.04 4.32 4.39 1nuiA1 THR 82 HG23 0.03 0.02 -0.04 -0.04 1.22 1.18 1nuiA1 ALA 83 H 0.03 0.11 -0.09 -0.55 8.40 7.90 1nuiA1 ALA 83 HA 0.02 0.17 0.43 -0.75 4.34 4.21 1nuiA1 ALA 83 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1nuiA1 ARG 84 H 0.03 0.11 -0.99 -0.55 8.46 7.07 1nuiA1 ARG 84 HA 0.04 0.19 0.78 -0.75 4.34 4.60 1nuiA1 ARG 84 HB2 -0.01 0.02 -0.04 -0.04 1.90 1.84 1nuiA1 ARG 84 HB3 -0.01 -0.06 0.01 -0.04 1.80 1.70 1nuiA1 ARG 84 HG2 0.01 -0.14 -0.45 -0.04 1.67 1.04 1nuiA1 ARG 84 HG3 -0.02 -0.03 -0.14 -0.04 1.67 1.44 1nuiA1 ARG 84 HD2 0.02 0.40 -0.19 -0.04 3.22 3.41 1nuiA1 ARG 84 HD3 0.01 -0.01 -0.17 -0.04 3.22 3.01 1nuiA1 GLY 85 H 0.06 0.20 0.11 -0.55 8.43 8.25 1nuiA1 GLY 85 HA2 0.13 0.04 0.31 -0.51 4.01 3.97 1nuiA1 GLY 85 HA3 0.33 0.14 0.52 -0.51 4.01 4.49 1nuiA1 ILE 86 H 0.03 0.33 -0.04 -0.55 8.25 8.01 1nuiA1 ILE 86 HA -0.02 0.22 0.93 -0.75 4.18 4.56 1nuiA1 ILE 86 HB -0.05 -0.10 0.03 -0.04 1.89 1.73 1nuiA1 ILE 86 HG12 -0.12 -0.05 -0.18 -0.04 1.49 1.10 1nuiA1 ILE 86 HG13 -0.12 0.11 -0.29 -0.04 1.21 0.87 1nuiA1 ILE 86 HG23 -0.05 0.05 -0.06 -0.04 0.93 0.83 1nuiA1 ILE 86 HD13 -0.06 -0.04 -0.40 -0.04 0.88 0.33 1nuiA1 SER 87 H 0.01 0.17 0.13 -0.55 8.46 8.23 1nuiA1 SER 87 HA 0.04 0.18 0.71 -0.75 4.49 4.67 1nuiA1 SER 87 HB2 0.04 -0.03 0.15 -0.04 3.95 4.07 1nuiA1 SER 87 HB3 0.04 0.16 0.05 -0.04 3.93 4.13 1nuiA1 LYS 88 H 0.05 0.20 0.13 -0.55 8.42 8.25 1nuiA1 LYS 88 HA 0.09 0.23 0.06 -0.75 4.32 3.95 1nuiA1 LYS 88 HB2 0.06 -0.07 0.14 -0.04 1.87 1.95 1nuiA1 LYS 88 HB3 0.09 0.15 -0.02 -0.04 1.79 1.96 1nuiA1 LYS 88 HG2 0.14 0.25 0.14 -0.04 1.46 1.95 1nuiA1 LYS 88 HG3 0.09 -0.20 0.04 -0.04 1.46 1.35 1nuiA1 LYS 88 HD2 0.09 -0.04 0.09 -0.04 1.69 1.80 1nuiA1 LYS 88 HD3 0.07 -0.03 0.07 -0.04 1.68 1.75 1nuiA1 LYS 88 HE2 0.08 -0.05 0.02 -0.04 2.99 3.01 1nuiA1 LYS 88 HE3 0.13 0.19 0.09 -0.04 2.99 3.36 1nuiA1 GLU 89 H 0.02 0.06 -0.11 -0.55 8.60 8.02 1nuiA1 GLU 89 HA -0.02 0.13 0.30 -0.75 4.29 3.95 1nuiA1 GLU 89 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 1nuiA1 GLU 89 HB3 0.01 -0.05 -0.00 -0.04 1.99 1.91 1nuiA1 GLU 89 HG2 -0.00 0.06 -0.18 -0.04 2.34 2.18 1nuiA1 GLU 89 HG3 -0.01 0.03 0.02 -0.04 2.34 2.35 1nuiA1 THR 90 H 0.00 0.01 -0.47 -0.55 8.28 7.27 1nuiA1 THR 90 HA -0.01 0.17 0.41 -0.75 4.39 4.21 1nuiA1 THR 90 HB -0.01 -0.00 0.12 -0.04 4.32 4.39 1nuiA1 THR 90 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.09 1nuiA1 CYS 91 H 0.01 0.46 -0.03 -0.55 8.50 8.39 1nuiA1 CYS 91 HA 0.10 -0.07 0.38 -0.75 4.58 4.23 1nuiA1 CYS 91 HB2 0.09 0.06 0.17 -0.04 2.97 3.25 1nuiA1 CYS 91 HB3 0.25 0.31 0.12 -0.04 2.97 3.60 1nuiA1 GLN 92 H -0.15 0.80 -0.19 -0.55 8.47 8.38 1nuiA1 GLN 92 HA -1.30 -0.02 0.37 -0.75 4.36 2.65 1nuiA1 GLN 92 HB2 -0.18 0.09 0.03 -0.04 2.15 2.06 1nuiA1 GLN 92 HB3 -0.33 -0.03 0.03 -0.04 2.02 1.65 1nuiA1 GLN 92 HG2 -0.27 -0.09 0.03 -0.04 2.40 2.03 1nuiA1 GLN 92 HG3 -0.12 0.28 0.02 -0.04 2.39 2.52 1nuiA1 GLN 92 HE21 0.08 -0.03 -0.03 -0.04 6.97 6.94 1nuiA1 GLN 92 HE22 0.18 0.00 0.03 -0.04 7.69 7.86 1nuiA1 LYS 93 H -0.11 0.36 -0.32 -0.55 8.42 7.80 1nuiA1 LYS 93 HA -0.12 0.12 0.69 -0.75 4.32 4.26 1nuiA1 LYS 93 HB2 -0.04 -0.01 0.13 -0.04 1.87 1.91 1nuiA1 LYS 93 HB3 -0.08 0.03 0.08 -0.04 1.79 1.77 1nuiA1 LYS 93 HG2 -0.07 -0.06 -0.03 -0.04 1.46 1.26 1nuiA1 LYS 93 HG3 -0.07 0.40 0.15 -0.04 1.46 1.91 1nuiA1 LYS 93 HD2 -0.01 -0.07 -0.07 -0.04 1.69 1.50 1nuiA1 LYS 93 HD3 -0.02 0.06 -0.01 -0.04 1.68 1.67 1nuiA1 LYS 93 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1nuiA1 LYS 93 HE3 -0.02 -0.08 -0.05 -0.04 2.99 2.80 1nuiA1 ALA 94 H -0.03 0.46 0.02 -0.55 8.40 8.29 1nuiA1 ALA 94 HA -0.17 0.13 0.52 -0.75 4.34 4.06 1nuiA1 ALA 94 HB3 0.05 -0.04 -0.02 -0.04 1.41 1.36 1nuiA1 GLY 95 H 0.01 0.35 -0.24 -0.55 8.43 8.00 1nuiA1 GLY 95 HA2 0.19 0.04 0.23 -0.51 4.01 3.96 1nuiA1 GLY 95 HA3 0.20 0.12 0.71 -0.51 4.01 4.53 1nuiA1 TYR 96 H 0.34 0.67 0.19 -0.55 8.29 8.94 1nuiA1 TYR 96 HA 0.27 0.35 1.03 -0.75 4.56 5.46 1nuiA1 TYR 96 HB2 0.29 -0.02 -0.11 -0.04 3.06 3.17 1nuiA1 TYR 96 HB3 0.17 -0.07 0.13 -0.04 2.98 3.16 1nuiA1 TYR 96 HD2 -0.07 0.02 -0.22 -0.04 7.15 6.83 1nuiA1 TYR 96 HE2 -0.18 -0.07 -0.15 -0.04 6.85 6.41 1nuiA1 TRP 97 H -0.10 0.49 0.29 -0.55 7.97 8.10 1nuiA1 TRP 97 HA 0.38 0.21 1.00 -0.75 4.62 5.46 1nuiA1 TRP 97 HB2 0.16 0.01 0.00 -0.04 3.23 3.36 1nuiA1 TRP 97 HB3 -0.01 0.04 -0.24 -0.04 3.23 2.98 1nuiA1 TRP 97 HD1 0.16 0.07 -0.24 -0.04 7.22 7.17 1nuiA1 TRP 97 HE1 0.05 -0.00 -0.17 -0.04 10.20 10.04 1nuiA1 TRP 97 HE3 0.04 0.24 -0.22 -0.04 7.59 7.61 1nuiA1 TRP 97 HZ2 0.13 0.10 -0.27 -0.04 7.44 7.36 1nuiA1 TRP 97 HZ3 -0.00 -0.02 -0.16 -0.04 7.13 6.91 1nuiA1 TRP 97 HH2 0.25 0.02 -0.45 -0.04 7.19 6.97 1nuiA1 ILE 98 H 0.46 0.59 0.39 -0.55 8.25 9.14 1nuiA1 ILE 98 HA -0.06 0.34 1.23 -0.75 4.18 4.94 1nuiA1 ILE 98 HB 0.18 0.03 0.20 -0.04 1.89 2.26 1nuiA1 ILE 98 HG12 0.10 -0.02 -0.07 -0.04 1.49 1.45 1nuiA1 ILE 98 HG13 0.08 0.05 -0.07 -0.04 1.21 1.23 1nuiA1 ILE 98 HG23 0.08 -0.00 -0.17 -0.04 0.93 0.79 1nuiA1 ILE 98 HD13 0.23 -0.10 -0.15 -0.04 0.88 0.83 1nuiA1 ALA 99 H -0.01 0.73 0.40 -0.55 8.40 8.98 1nuiA1 ALA 99 HA 0.25 0.18 0.75 -0.75 4.34 4.77 1nuiA1 ALA 99 HB3 0.12 -0.00 -0.12 -0.04 1.41 1.37 1nuiA1 LYS 100 H 0.13 0.49 0.15 -0.55 8.42 8.64 1nuiA1 LYS 100 HA 0.15 0.43 0.98 -0.75 4.32 5.13 1nuiA1 LYS 100 HB2 0.06 -0.04 -0.03 -0.04 1.87 1.82 1nuiA1 LYS 100 HB3 0.05 -0.02 0.18 -0.04 1.79 1.95 1nuiA1 LYS 100 HG2 0.04 -0.16 -0.18 -0.04 1.46 1.12 1nuiA1 LYS 100 HG3 0.05 0.26 -0.17 -0.04 1.46 1.56 1nuiA1 LYS 100 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 1nuiA1 LYS 100 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.59 1nuiA1 LYS 100 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1nuiA1 LYS 100 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1nuiA1 VAL 101 H 0.34 0.46 -0.06 -0.55 8.24 8.44 1nuiA1 VAL 101 HA -0.01 0.14 0.87 -0.75 4.13 4.38 1nuiA1 VAL 101 HB -0.18 -0.03 -0.09 -0.04 2.12 1.78 1nuiA1 VAL 101 HG13 -0.29 -0.00 -0.16 -0.04 0.97 0.48 1nuiA1 VAL 101 HG23 -0.27 0.01 -0.25 -0.04 0.95 0.40 1nuiA1 ASP 102 H -0.01 0.21 0.12 -0.55 8.40 8.18 1nuiA1 ASP 102 HA 0.01 0.07 0.33 -0.75 4.63 4.28 1nuiA1 ASP 102 HB2 0.11 0.20 -0.21 -0.04 2.71 2.77 1nuiA1 ASP 102 HB3 0.06 -0.01 0.33 -0.04 2.70 3.03 1nuiA1 GLY 103 H 0.03 0.08 -0.26 -0.55 8.43 7.74 1nuiA1 GLY 103 HA2 0.02 0.02 0.24 -0.51 4.01 3.78 1nuiA1 GLY 103 HA3 0.02 0.08 0.35 -0.51 4.01 3.96 1nuiA1 VAL 104 H 0.09 0.25 -1.39 -0.55 8.24 6.64 1nuiA1 VAL 104 HA -0.04 0.03 0.41 -0.75 4.13 3.77 1nuiA1 VAL 104 HB 0.16 0.15 0.02 -0.04 2.12 2.40 1nuiA1 VAL 104 HG13 -0.36 -0.01 0.13 -0.04 0.97 0.68 1nuiA1 VAL 104 HG23 0.05 0.06 0.08 -0.04 0.95 1.10 1nuiA1 MET 105 H -0.27 0.08 0.22 -0.55 8.47 7.96 1nuiA1 MET 105 HA 0.01 0.41 1.16 -0.75 4.52 5.34 1nuiA1 MET 105 HB2 -0.12 -0.12 0.14 -0.04 2.15 2.02 1nuiA1 MET 105 HB3 -0.05 0.01 0.02 -0.04 2.03 1.97 1nuiA1 MET 105 HG2 -0.03 0.00 -0.18 -0.04 2.63 2.38 1nuiA1 MET 105 HG3 -0.02 -0.04 -0.02 -0.04 2.56 2.44 1nuiA1 MET 105 HE3 0.03 -0.02 -0.07 -0.04 2.10 2.00 1nuiA1 TYR 106 H 0.12 0.73 0.42 -0.55 8.29 9.01 1nuiA1 TYR 106 HA -0.13 0.25 1.05 -0.75 4.56 4.98 1nuiA1 TYR 106 HB2 -0.11 -0.06 -0.04 -0.04 3.06 2.81 1nuiA1 TYR 106 HB3 -0.33 0.02 -0.03 -0.04 2.98 2.60 1nuiA1 TYR 106 HD2 0.01 0.07 -0.27 -0.04 7.15 6.92 1nuiA1 TYR 106 HE2 0.06 0.12 -0.13 -0.04 6.85 6.86 1nuiA1 GLN 107 H -0.20 0.65 0.40 -0.55 8.47 8.77 1nuiA1 GLN 107 HA -0.30 0.31 1.07 -0.75 4.36 4.68 1nuiA1 GLN 107 HB2 -0.19 -0.08 0.14 -0.04 2.15 1.98 1nuiA1 GLN 107 HB3 -0.18 0.01 -0.01 -0.04 2.02 1.80 1nuiA1 GLN 107 HG2 0.01 0.05 -0.16 -0.04 2.40 2.25 1nuiA1 GLN 107 HG3 -0.06 0.02 -0.12 -0.04 2.39 2.19 1nuiA1 GLN 107 HE21 0.09 -0.06 -0.12 -0.04 6.97 6.84 1nuiA1 GLN 107 HE22 0.11 0.03 -0.14 -0.04 7.69 7.65 1nuiA1 VAL 108 H -0.88 0.84 0.33 -0.55 8.24 7.98 1nuiA1 VAL 108 HA -0.76 0.30 1.17 -0.75 4.13 4.08 1nuiA1 VAL 108 HB -2.53 -0.05 -0.02 -0.04 2.12 -0.53 1nuiA1 VAL 108 HG13 -0.42 -0.00 -0.27 -0.04 0.97 0.23 1nuiA1 VAL 108 HG23 -1.40 0.02 -0.34 -0.04 0.95 -0.81 1nuiA1 ALA 109 H -0.47 0.55 0.30 -0.55 8.40 8.24 1nuiA1 ALA 109 HA -0.20 0.30 0.99 -0.75 4.34 4.68 1nuiA1 ALA 109 HB3 -0.64 -0.03 0.10 -0.04 1.41 0.81 1nuiA1 ASP 110 H 0.34 0.64 0.21 -0.55 8.40 9.04 1nuiA1 ASP 110 HA 0.24 0.04 0.60 -0.75 4.63 4.75 1nuiA1 ASP 110 HB2 0.27 0.15 0.27 -0.04 2.71 3.35 1nuiA1 ASP 110 HB3 0.15 -0.04 -0.04 -0.04 2.70 2.73 1nuiA1 TYR 111 H 0.45 0.62 0.37 -0.55 8.29 9.17 1nuiA1 TYR 111 HA 0.25 0.04 0.70 -0.75 4.56 4.79 1nuiA1 TYR 111 HB2 0.14 -0.04 0.13 -0.04 3.06 3.26 1nuiA1 TYR 111 HB3 0.14 0.01 -0.02 -0.04 2.98 3.07 1nuiA1 TYR 111 HD2 0.11 0.10 -0.15 -0.04 7.15 7.18 1nuiA1 TYR 111 HE2 -0.02 -0.03 -0.23 -0.04 6.85 6.53 1nuiA1 ARG 112 H 0.04 0.21 0.13 -0.55 8.46 8.29 1nuiA1 ARG 112 HA -0.01 0.13 0.80 -0.75 4.34 4.51 1nuiA1 ARG 112 HB2 -0.84 0.03 -0.03 -0.04 1.90 1.02 1nuiA1 ARG 112 HB3 -0.30 -0.06 -0.21 -0.04 1.80 1.19 1nuiA1 ARG 112 HG2 -0.12 -0.06 -0.47 -0.04 1.67 0.98 1nuiA1 ARG 112 HG3 -0.11 -0.03 -0.33 -0.04 1.67 1.16 1nuiA1 ARG 112 HD2 -0.69 0.07 -0.06 -0.04 3.22 2.50 1nuiA1 ARG 112 HD3 -0.40 0.06 -0.12 -0.04 3.22 2.72 1nuiA1 ASP 113 H -0.04 0.42 0.17 -0.55 8.40 8.40 1nuiA1 ASP 113 HA 0.01 0.21 0.67 -0.75 4.63 4.76 1nuiA1 ASP 113 HB2 0.00 -0.00 0.17 -0.04 2.71 2.84 1nuiA1 ASP 113 HB3 0.01 0.09 0.09 -0.04 2.70 2.85 1nuiA1 GLN 114 H -0.00 0.17 0.14 -0.55 8.47 8.23 1nuiA1 GLN 114 HA 0.01 0.18 0.37 -0.75 4.36 4.17 1nuiA1 GLN 114 HB2 0.01 -0.04 0.08 -0.04 2.15 2.15 1nuiA1 GLN 114 HB3 0.02 0.08 0.07 -0.04 2.02 2.15 1nuiA1 GLN 114 HG2 -0.00 -0.09 0.11 -0.04 2.40 2.38 1nuiA1 GLN 114 HG3 0.02 0.04 0.05 -0.04 2.39 2.45 1nuiA1 GLN 114 HE21 -0.04 0.17 -0.12 -0.04 6.97 6.94 1nuiA1 GLN 114 HE22 -0.03 -0.16 -0.10 -0.04 7.69 7.35 1nuiA1 ASN 115 H -0.01 -0.06 -0.46 -0.55 8.53 7.46 1nuiA1 ASN 115 HA -0.01 0.29 0.83 -0.75 4.76 5.12 1nuiA1 ASN 115 HB2 -0.01 -0.06 0.02 -0.04 2.88 2.79 1nuiA1 ASN 115 HB3 -0.01 0.05 0.13 -0.04 2.79 2.92 1nuiA1 ASN 115 HD21 0.00 0.04 -0.04 -0.04 7.03 7.00 1nuiA1 ASN 115 HD22 -0.00 -0.03 -0.02 -0.04 7.74 7.65 1nuiA1 GLY 116 H -0.06 0.57 -0.32 -0.55 8.43 8.08 1nuiA1 GLY 116 HA2 -0.23 0.04 0.22 -0.51 4.01 3.52 1nuiA1 GLY 116 HA3 -0.11 0.09 0.32 -0.51 4.01 3.80 1nuiA1 ASN 117 H -0.05 -0.06 -0.35 -0.55 8.53 7.52 1nuiA1 ASN 117 HA -0.03 0.18 0.74 -0.75 4.76 4.90 1nuiA1 ASN 117 HB2 -0.01 -0.12 0.01 -0.04 2.88 2.71 1nuiA1 ASN 117 HB3 -0.00 0.09 -0.03 -0.04 2.79 2.81 1nuiA1 ASN 117 HD21 -0.01 0.04 -0.06 -0.04 7.03 6.95 1nuiA1 ASN 117 HD22 -0.02 0.00 -0.05 -0.04 7.74 7.63 1nuiA1 ILE 118 H -0.01 0.17 0.08 -0.55 8.25 7.93 1nuiA1 ILE 118 HA 0.03 0.03 0.27 -0.75 4.18 3.75 1nuiA1 ILE 118 HB 0.06 -0.01 -0.00 -0.04 1.89 1.90 1nuiA1 ILE 118 HG12 0.03 0.03 -0.08 -0.04 1.49 1.44 1nuiA1 ILE 118 HG13 0.00 0.03 0.06 -0.04 1.21 1.26 1nuiA1 ILE 118 HG23 0.12 -0.02 -0.23 -0.04 0.93 0.76 1nuiA1 ILE 118 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.86 1nuiA1 VAL 119 H 0.09 0.54 0.41 -0.55 8.24 8.73 1nuiA1 VAL 119 HA 0.05 0.15 0.87 -0.75 4.13 4.44 1nuiA1 VAL 119 HB 0.10 0.09 0.14 -0.04 2.12 2.41 1nuiA1 VAL 119 HG13 0.06 -0.02 -0.05 -0.04 0.97 0.92 1nuiA1 VAL 119 HG23 0.04 0.03 -0.03 -0.04 0.95 0.94 1nuiA1 SER 120 H 0.15 0.48 0.36 -0.55 8.46 8.90 1nuiA1 SER 120 HA 0.04 0.22 0.69 -0.75 4.49 4.68 1nuiA1 SER 120 HB2 -0.08 0.06 0.09 -0.04 3.95 3.99 1nuiA1 SER 120 HB3 0.10 -0.05 -0.58 -0.04 3.93 3.35 1nuiA1 GLN 121 H -0.14 0.51 0.31 -0.55 8.47 8.59 1nuiA1 GLN 121 HA 0.06 0.34 0.85 -0.75 4.36 4.86 1nuiA1 GLN 121 HB2 -0.22 -0.04 -0.12 -0.04 2.15 1.74 1nuiA1 GLN 121 HB3 -0.20 -0.02 -0.14 -0.04 2.02 1.62 1nuiA1 GLN 121 HG2 0.13 0.07 -0.19 -0.04 2.40 2.37 1nuiA1 GLN 121 HG3 0.06 -0.07 -0.58 -0.04 2.39 1.76 1nuiA1 GLN 121 HE21 0.53 0.31 -0.07 -0.04 6.97 7.69 1nuiA1 GLN 121 HE22 0.34 -0.02 -0.14 -0.04 7.69 7.83 1nuiA1 LYS 122 H -0.19 0.34 0.28 -0.55 8.42 8.30 1nuiA1 LYS 122 HA -0.38 0.22 0.99 -0.75 4.32 4.39 1nuiA1 LYS 122 HB2 -0.30 0.02 0.04 -0.04 1.87 1.58 1nuiA1 LYS 122 HB3 -0.22 -0.09 0.21 -0.04 1.79 1.65 1nuiA1 LYS 122 HG2 -0.39 -0.04 -0.05 -0.04 1.46 0.94 1nuiA1 LYS 122 HG3 -0.25 0.04 0.08 -0.04 1.46 1.29 1nuiA1 LYS 122 HD2 -0.04 0.18 0.09 -0.04 1.69 1.88 1nuiA1 LYS 122 HD3 -0.00 -0.09 0.06 -0.04 1.68 1.61 1nuiA1 LYS 122 HE2 0.32 -0.01 0.02 -0.04 2.99 3.28 1nuiA1 LYS 122 HE3 0.19 0.04 0.08 -0.04 2.99 3.26 1nuiA1 VAL 123 H -0.38 0.84 0.38 -0.55 8.24 8.53 1nuiA1 VAL 123 HA -0.56 0.37 1.17 -0.75 4.13 4.36 1nuiA1 VAL 123 HB -0.56 0.03 0.07 -0.04 2.12 1.62 1nuiA1 VAL 123 HG13 -0.78 -0.00 -0.18 -0.04 0.97 -0.03 1nuiA1 VAL 123 HG23 -1.21 -0.02 -0.27 -0.04 0.95 -0.58 1nuiA1 ARG 124 H -0.34 0.47 0.39 -0.55 8.46 8.43 1nuiA1 ARG 124 HA -0.14 0.57 0.87 -0.75 4.34 4.89 1nuiA1 ARG 124 HB2 -0.17 -0.04 0.01 -0.04 1.90 1.65 1nuiA1 ARG 124 HB3 -0.59 0.01 -0.19 -0.04 1.80 0.98 1nuiA1 ARG 124 HG2 -0.38 0.05 -0.05 -0.04 1.67 1.24 1nuiA1 ARG 124 HG3 -0.19 -0.01 -0.04 -0.04 1.67 1.38 1nuiA1 ARG 124 HD2 -0.15 0.04 -0.08 -0.04 3.22 2.99 1nuiA1 ARG 124 HD3 -0.69 -0.01 -0.12 -0.04 3.22 2.36 1nuiA1 ASP 125 H -0.04 -0.10 0.23 -0.55 8.40 7.93 1nuiA1 ASP 125 HA -0.20 0.35 1.07 -0.75 4.63 5.09 1nuiA1 ASP 125 HB2 -0.26 -0.07 0.30 -0.04 2.71 2.63 1nuiA1 ASP 125 HB3 -0.26 0.13 0.04 -0.04 2.70 2.56 1nuiA1 LYS 126 H -0.14 0.24 0.22 -0.55 8.42 8.19 1nuiA1 LYS 126 HA -0.04 0.11 0.42 -0.75 4.32 4.05 1nuiA1 LYS 126 HB2 -0.05 -0.07 0.19 -0.04 1.87 1.90 1nuiA1 LYS 126 HB3 -0.04 0.07 0.07 -0.04 1.79 1.85 1nuiA1 LYS 126 HG2 -0.13 -0.01 0.24 -0.04 1.46 1.52 1nuiA1 LYS 126 HG3 -0.07 0.05 0.11 -0.04 1.46 1.51 1nuiA1 LYS 126 HD2 -0.04 0.03 0.04 -0.04 1.69 1.69 1nuiA1 LYS 126 HD3 -0.06 -0.02 0.03 -0.04 1.68 1.59 1nuiA1 LYS 126 HE2 -0.04 0.02 0.01 -0.04 2.99 2.93 1nuiA1 LYS 126 HE3 -0.10 0.02 0.03 -0.04 2.99 2.90 1nuiA1 ASP 127 H -0.03 0.10 -0.01 -0.55 8.40 7.90 1nuiA1 ASP 127 HA 0.00 0.10 0.34 -0.75 4.63 4.33 1nuiA1 ASP 127 HB2 0.01 -0.02 -0.10 -0.04 2.71 2.56 1nuiA1 ASP 127 HB3 0.01 0.06 0.09 -0.04 2.70 2.82 1nuiA1 LYS 128 H 0.00 0.09 -1.27 -0.55 8.42 6.69 1nuiA1 LYS 128 HA 0.06 0.07 0.28 -0.75 4.32 3.97 1nuiA1 LYS 128 HB2 0.07 0.31 0.20 -0.04 1.87 2.41 1nuiA1 LYS 128 HB3 0.17 -0.12 0.19 -0.04 1.79 1.99 1nuiA1 LYS 128 HG2 0.06 -0.08 0.00 -0.04 1.46 1.40 1nuiA1 LYS 128 HG3 0.03 0.28 -0.11 -0.04 1.46 1.62 1nuiA1 LYS 128 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 1nuiA1 LYS 128 HD3 0.04 0.04 -0.03 -0.04 1.68 1.69 1nuiA1 LYS 128 HE2 0.10 -0.07 -0.01 -0.04 2.99 2.97 1nuiA1 LYS 128 HE3 0.05 -0.04 -0.00 -0.04 2.99 2.96 1nuiA1 ASN 129 H 0.06 -0.15 0.06 -0.55 8.53 7.95 1nuiA1 ASN 129 HA 0.18 0.20 0.93 -0.75 4.76 5.32 1nuiA1 ASN 129 HB2 0.07 -0.10 0.08 -0.04 2.88 2.89 1nuiA1 ASN 129 HB3 0.10 0.13 -0.03 -0.04 2.79 2.95 1nuiA1 ASN 129 HD21 0.04 0.02 -0.11 -0.04 7.03 6.94 1nuiA1 ASN 129 HD22 0.06 0.04 0.00 -0.04 7.74 7.80 1nuiA1 PHE 130 H 0.43 0.14 0.14 -0.55 8.34 8.50 1nuiA1 PHE 130 HA -0.06 0.25 0.67 -0.75 4.62 4.72 1nuiA1 PHE 130 HB2 -0.01 -0.01 0.13 -0.04 3.15 3.22 1nuiA1 PHE 130 HB3 -0.03 0.01 0.01 -0.04 3.06 3.00 1nuiA1 PHE 130 HD2 -0.02 -0.05 -0.13 -0.04 7.28 7.03 1nuiA1 PHE 130 HE2 -0.02 0.00 -0.06 -0.04 7.38 7.27 1nuiA1 PHE 130 HZ -0.01 -0.08 -0.03 -0.04 7.32 7.16 1nuiA1 LYS 131 H -0.09 0.37 0.37 -0.55 8.42 8.52 1nuiA1 LYS 131 HA 0.09 0.07 0.71 -0.75 4.32 4.44 1nuiA1 LYS 131 HB2 0.05 0.06 -0.13 -0.04 1.87 1.81 1nuiA1 LYS 131 HB3 -0.13 -0.01 0.07 -0.04 1.79 1.68 1nuiA1 LYS 131 HG2 -0.14 -0.01 -0.19 -0.04 1.46 1.08 1nuiA1 LYS 131 HG3 0.21 0.01 0.08 -0.04 1.46 1.71 1nuiA1 LYS 131 HD2 -0.48 0.01 -0.03 -0.04 1.69 1.14 1nuiA1 LYS 131 HD3 0.07 0.01 -0.03 -0.04 1.68 1.70 1nuiA1 LYS 131 HE2 -0.00 0.00 -0.12 -0.04 2.99 2.83 1nuiA1 LYS 131 HE3 0.07 -0.03 -0.11 -0.04 2.99 2.88 1nuiA1 THR 132 H 0.10 0.16 0.20 -0.55 8.28 8.18 1nuiA1 THR 132 HA -0.20 0.28 1.15 -0.75 4.39 4.87 1nuiA1 THR 132 HB 0.04 0.00 0.04 -0.04 4.32 4.36 1nuiA1 THR 132 HG23 -0.21 0.01 0.12 -0.04 1.22 1.10 1nuiA1 THR 133 H -0.14 0.39 0.35 -0.55 8.28 8.33 1nuiA1 THR 133 HA 0.15 0.16 0.65 -0.75 4.39 4.60 1nuiA1 THR 133 HB 0.16 0.13 -0.54 -0.04 4.32 4.03 1nuiA1 THR 133 HG23 -0.10 -0.01 -0.41 -0.04 1.22 0.66 1nuiA1 GLY 134 H 0.11 0.74 0.18 -0.55 8.43 8.92 1nuiA1 GLY 134 HA2 0.07 -0.00 0.33 -0.51 4.01 3.90 1nuiA1 GLY 134 HA3 0.06 0.21 0.62 -0.51 4.01 4.40 1nuiA1 SER 135 H 0.06 0.67 0.22 -0.55 8.46 8.87 1nuiA1 SER 135 HA 0.06 0.13 0.84 -0.75 4.49 4.77 1nuiA1 SER 135 HB2 0.05 0.04 0.21 -0.04 3.95 4.20 1nuiA1 SER 135 HB3 0.05 -0.03 0.08 -0.04 3.93 3.98 1nuiA1 HIS 136 H 0.14 0.25 -0.15 -0.55 8.41 8.10 1nuiA1 HIS 136 HA -0.07 0.04 0.45 -0.75 4.63 4.30 1nuiA1 HIS 136 HB2 -0.06 0.02 0.07 -0.04 3.26 3.25 1nuiA1 HIS 136 HB3 0.05 0.00 0.18 -0.04 3.20 3.39 1nuiA1 HIS 136 HD2 -0.11 -0.02 -0.05 -0.04 6.97 6.74 1nuiA1 HIS 136 HE1 -2.08 -0.06 -0.11 -0.04 7.75 5.46 1nuiA1 LYS 137 H 0.03 0.45 0.11 -0.55 8.42 8.46 1nuiA1 LYS 137 HA 0.03 0.10 0.28 -0.75 4.32 3.97 1nuiA1 LYS 137 HB2 0.01 0.01 0.04 -0.04 1.87 1.88 1nuiA1 LYS 137 HB3 0.01 -0.12 0.15 -0.04 1.79 1.79 1nuiA1 LYS 137 HG2 0.02 -0.00 -0.01 -0.04 1.46 1.43 1nuiA1 LYS 137 HG3 0.04 0.11 -0.08 -0.04 1.46 1.48 1nuiA1 LYS 137 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 1nuiA1 LYS 137 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 1nuiA1 LYS 137 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1nuiA1 LYS 137 HE3 0.03 0.01 0.04 -0.04 2.99 3.04 1nuiA1 SER 138 H 0.01 0.16 0.13 -0.55 8.46 8.22 1nuiA1 SER 138 HA 0.03 0.08 0.41 -0.75 4.49 4.26 1nuiA1 SER 138 HB2 0.01 0.01 0.12 -0.04 3.95 4.04 1nuiA1 SER 138 HB3 0.01 0.07 -0.03 -0.04 3.93 3.93 1nuiA1 ASP 139 H 0.01 0.04 -0.20 -0.55 8.40 7.70 1nuiA1 ASP 139 HA -0.00 0.26 0.49 -0.75 4.63 4.63 1nuiA1 ASP 139 HB2 -0.05 0.06 0.02 -0.04 2.71 2.71 1nuiA1 ASP 139 HB3 -0.01 0.08 -0.04 -0.04 2.70 2.70 1nuiA1 ALA 140 H -0.04 0.33 -0.74 -0.55 8.40 7.40 1nuiA1 ALA 140 HA 0.07 -0.02 0.27 -0.75 4.34 3.90 1nuiA1 ALA 140 HB3 -0.51 -0.03 -0.03 -0.04 1.41 0.80 1nuiA1 LEU 141 H 0.21 0.14 0.08 -0.55 8.37 8.26 1nuiA1 LEU 141 HA 0.19 0.25 0.80 -0.75 4.35 4.83 1nuiA1 LEU 141 HB2 -0.06 0.02 0.16 -0.04 1.64 1.71 1nuiA1 LEU 141 HB3 0.05 -0.08 0.04 -0.04 1.64 1.61 1nuiA1 LEU 141 HG -0.09 0.11 -0.18 -0.04 1.64 1.43 1nuiA1 LEU 141 HD13 -0.23 -0.01 -0.05 -0.04 0.93 0.60 1nuiA1 LEU 141 HD23 0.20 -0.02 -0.00 -0.04 0.89 1.03 1nuiA1 PHE 142 H 0.24 0.14 -0.21 -0.55 8.34 7.95 1nuiA1 PHE 142 HA -0.67 0.05 0.37 -0.75 4.62 3.62 1nuiA1 PHE 142 HB2 -0.77 0.02 -0.04 -0.04 3.15 2.32 1nuiA1 PHE 142 HB3 -0.14 -0.13 0.02 -0.04 3.06 2.76 1nuiA1 PHE 142 HD2 -0.44 -0.06 -0.21 -0.04 7.28 6.53 1nuiA1 PHE 142 HE2 0.02 0.05 -0.16 -0.04 7.38 7.25 1nuiA1 PHE 142 HZ 0.21 -0.01 -0.45 -0.04 7.32 7.03 1nuiA1 GLY 143 H -0.51 0.17 0.27 -0.55 8.43 7.81 1nuiA1 GLY 143 HA2 -0.58 0.12 0.46 -0.51 4.01 3.49 1nuiA1 GLY 143 HA3 -0.22 0.26 0.83 -0.51 4.01 4.36 1nuiA1 LYS 144 H -0.06 0.54 -0.26 -0.55 8.42 8.08 1nuiA1 LYS 144 HA 0.14 0.05 0.28 -0.75 4.32 4.03 1nuiA1 LYS 144 HB2 -0.11 0.01 0.16 -0.04 1.87 1.89 1nuiA1 LYS 144 HB3 -0.08 -0.03 0.16 -0.04 1.79 1.79 1nuiA1 LYS 144 HG2 -0.36 0.00 -0.26 -0.04 1.46 0.81 1nuiA1 LYS 144 HG3 -1.15 0.02 0.04 -0.04 1.46 0.32 1nuiA1 LYS 144 HD2 -0.44 0.04 0.03 -0.04 1.69 1.28 1nuiA1 LYS 144 HD3 -0.23 -0.06 0.00 -0.04 1.68 1.36 1nuiA1 LYS 144 HE2 -0.38 -0.04 -0.03 -0.04 2.99 2.51 1nuiA1 LYS 144 HE3 -1.30 0.01 0.00 -0.04 2.99 1.66 1nuiA1 HIS 145 H -0.06 0.02 -0.32 -0.55 8.41 7.50 1nuiA1 HIS 145 HA -0.10 0.06 0.32 -0.75 4.63 4.16 1nuiA1 HIS 145 HB2 -0.11 0.07 -0.07 -0.04 3.26 3.12 1nuiA1 HIS 145 HB3 -0.10 0.12 -0.18 -0.04 3.20 3.00 1nuiA1 HIS 145 HD2 -0.18 0.02 -0.28 -0.04 6.97 6.49 1nuiA1 HIS 145 HE1 -0.24 0.17 0.03 -0.04 7.75 7.67 1nuiA1 LEU 146 H -0.77 0.63 -0.28 -0.55 8.37 7.41 1nuiA1 LEU 146 HA -0.66 0.11 0.67 -0.75 4.35 3.72 1nuiA1 LEU 146 HB2 -1.85 0.13 0.11 -0.04 1.64 -0.02 1nuiA1 LEU 146 HB3 -1.99 -0.03 0.05 -0.04 1.64 -0.37 1nuiA1 LEU 146 HG -1.54 -0.15 0.02 -0.04 1.64 -0.08 1nuiA1 LEU 146 HD13 -0.47 -0.00 0.08 -0.04 0.93 0.50 1nuiA1 LEU 146 HD23 -0.48 0.04 0.04 -0.04 0.89 0.45 1nuiA1 TRP 147 H -0.19 0.31 -0.10 -0.55 7.97 7.45 1nuiA1 TRP 147 HA 0.07 0.19 1.05 -0.75 4.62 5.16 1nuiA1 TRP 147 HB2 0.36 -0.04 0.05 -0.04 3.23 3.56 1nuiA1 TRP 147 HB3 0.23 0.12 0.04 -0.04 3.23 3.58 1nuiA1 TRP 147 HD1 0.09 0.00 -0.14 -0.04 7.22 7.12 1nuiA1 TRP 147 HE1 -0.10 0.36 0.06 -0.04 10.20 10.47 1nuiA1 TRP 147 HE3 0.02 0.04 -0.08 -0.04 7.59 7.52 1nuiA1 TRP 147 HZ2 -0.10 -0.04 -0.08 -0.04 7.44 7.18 1nuiA1 TRP 147 HZ3 -0.08 0.07 -0.27 -0.04 7.13 6.80 1nuiA1 TRP 147 HH2 -0.08 0.12 -0.26 -0.04 7.19 6.93 1nuiA1 ASN 148 H 0.20 0.19 0.05 -0.55 8.53 8.42 1nuiA1 ASN 148 HA 0.17 0.15 0.64 -0.75 4.76 4.97 1nuiA1 ASN 148 HB2 0.06 -0.00 0.13 -0.04 2.88 3.03 1nuiA1 ASN 148 HB3 0.05 -0.02 0.22 -0.04 2.79 3.00 1nuiA1 ASN 148 HD21 0.03 -0.00 0.00 -0.04 7.03 7.02 1nuiA1 ASN 148 HD22 0.04 -0.03 0.04 -0.04 7.74 7.75 1nuiA1 GLY 149 H 0.26 0.20 -0.55 -0.55 8.43 7.79 1nuiA1 GLY 149 HA2 -1.30 0.02 0.12 -0.51 4.01 2.33 1nuiA1 GLY 149 HA3 -0.40 0.18 0.73 -0.51 4.01 4.00 1nuiA1 GLY 150 H -0.57 0.39 0.17 -0.55 8.43 7.88 1nuiA1 GLY 150 HA2 -0.13 0.00 0.28 -0.51 4.01 3.65 1nuiA1 GLY 150 HA3 -0.14 0.18 0.92 -0.51 4.01 4.46 1nuiA1 LYS 151 H 0.05 0.12 0.19 -0.55 8.42 8.23 1nuiA1 LYS 151 HA 0.00 0.15 0.82 -0.75 4.32 4.53 1nuiA1 LYS 151 HB2 0.04 -0.01 0.14 -0.04 1.87 2.00 1nuiA1 LYS 151 HB3 0.05 -0.01 0.16 -0.04 1.79 1.95 1nuiA1 LYS 151 HG2 0.01 0.02 0.08 -0.04 1.46 1.53 1nuiA1 LYS 151 HG3 0.03 -0.01 0.03 -0.04 1.46 1.46 1nuiA1 LYS 151 HD2 0.03 -0.01 -0.11 -0.04 1.69 1.55 1nuiA1 LYS 151 HD3 0.02 0.00 -0.31 -0.04 1.68 1.35 1nuiA1 LYS 151 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 1nuiA1 LYS 151 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1nuiA1 LYS 152 H 0.10 0.15 0.17 -0.55 8.42 8.28 1nuiA1 LYS 152 HA 0.06 0.18 0.87 -0.75 4.32 4.67 1nuiA1 LYS 152 HB2 -0.08 0.01 -0.04 -0.04 1.87 1.72 1nuiA1 LYS 152 HB3 -0.10 0.02 -0.07 -0.04 1.79 1.60 1nuiA1 LYS 152 HG2 -0.01 0.12 -0.24 -0.04 1.46 1.30 1nuiA1 LYS 152 HG3 0.01 -0.10 -0.23 -0.04 1.46 1.09 1nuiA1 LYS 152 HD2 -0.02 -0.03 -0.10 -0.04 1.69 1.49 1nuiA1 LYS 152 HD3 -0.06 0.06 -0.15 -0.04 1.68 1.49 1nuiA1 LYS 152 HE2 -0.00 0.06 -0.11 -0.04 2.99 2.89 1nuiA1 LYS 152 HE3 0.03 -0.06 -0.08 -0.04 2.99 2.83 1nuiA1 ILE 153 H -0.19 0.31 -0.02 -0.55 8.25 7.80 1nuiA1 ILE 153 HA -0.38 0.27 0.66 -0.75 4.18 3.97 1nuiA1 ILE 153 HB -1.69 0.04 -0.25 -0.04 1.89 -0.06 1nuiA1 ILE 153 HG12 -0.39 -0.05 -0.45 -0.04 1.49 0.56 1nuiA1 ILE 153 HG13 -0.49 -0.02 -0.35 -0.04 1.21 0.31 1nuiA1 ILE 153 HG23 -0.65 0.04 -0.01 -0.04 0.93 0.27 1nuiA1 ILE 153 HD13 -0.47 -0.01 -0.20 -0.04 0.88 0.16 1nuiA1 VAL 154 H -0.32 0.71 0.21 -0.55 8.24 8.29 1nuiA1 VAL 154 HA -0.20 0.07 0.90 -0.75 4.13 4.15 1nuiA1 VAL 154 HB -0.21 0.01 0.17 -0.04 2.12 2.05 1nuiA1 VAL 154 HG13 -0.11 -0.01 -0.12 -0.04 0.97 0.69 1nuiA1 VAL 154 HG23 -0.27 0.02 -0.05 -0.04 0.95 0.62 1nuiA1 VAL 155 H -0.09 0.37 -0.03 -0.55 8.24 7.94 1nuiA1 VAL 155 HA 0.01 0.29 0.91 -0.75 4.13 4.59 1nuiA1 VAL 155 HB 0.07 -0.08 -0.00 -0.04 2.12 2.06 1nuiA1 VAL 155 HG13 0.19 0.02 -0.24 -0.04 0.97 0.90 1nuiA1 VAL 155 HG23 -0.44 0.03 -0.32 -0.04 0.95 0.18 1nuiA1 THR 156 H 0.03 0.37 0.07 -0.55 8.28 8.20 1nuiA1 THR 156 HA 0.08 0.27 0.46 -0.75 4.39 4.45 1nuiA1 THR 156 HB 0.02 -0.32 0.14 -0.04 4.32 4.11 1nuiA1 THR 156 HG23 -0.01 0.06 -0.32 -0.04 1.22 0.91 1nuiA1 GLU 157 H -0.00 0.02 0.20 -0.55 8.60 8.26 1nuiA1 GLU 157 HA -0.32 0.28 0.72 -0.75 4.29 4.22 1nuiA1 GLU 157 HB2 -0.08 -0.00 0.20 -0.04 2.09 2.16 1nuiA1 GLU 157 HB3 -0.02 -0.10 0.22 -0.04 1.99 2.04 1nuiA1 GLU 157 HG2 -0.05 -0.03 -0.09 -0.04 2.34 2.13 1nuiA1 GLU 157 HG3 -0.22 0.11 0.00 -0.04 2.34 2.20 1nuiA1 GLY 158 H 0.00 0.00 0.19 -0.55 8.43 8.08 1nuiA1 GLY 158 HA2 0.04 0.36 0.95 -0.51 4.01 4.85 1nuiA1 GLY 158 HA3 0.04 0.02 0.32 -0.51 4.01 3.88 1nuiA1 GLU 159 H -0.01 0.30 0.12 -0.55 8.60 8.46 1nuiA1 GLU 159 HA 0.09 0.12 0.24 -0.75 4.29 3.99 1nuiA1 GLU 159 HB2 -0.11 -0.03 0.03 -0.04 2.09 1.94 1nuiA1 GLU 159 HB3 -0.40 0.10 -0.06 -0.04 1.99 1.58 1nuiA1 GLU 159 HG2 -0.98 0.08 -0.01 -0.04 2.34 1.38 1nuiA1 GLU 159 HG3 -0.41 0.00 0.00 -0.04 2.34 1.89 1nuiA1 ILE 160 H -0.05 0.07 -0.33 -0.55 8.25 7.40 1nuiA1 ILE 160 HA -0.18 0.17 0.40 -0.75 4.18 3.82 1nuiA1 ILE 160 HB -0.04 -0.06 -0.00 -0.04 1.89 1.75 1nuiA1 ILE 160 HG12 -0.33 0.06 -0.09 -0.04 1.49 1.09 1nuiA1 ILE 160 HG13 -0.10 -0.05 -0.06 -0.04 1.21 0.96 1nuiA1 ILE 160 HG23 -0.08 0.01 -0.11 -0.04 0.93 0.72 1nuiA1 ILE 160 HD13 -0.04 0.03 -0.07 -0.04 0.88 0.75 1nuiA1 ASP 161 H -0.01 0.24 -0.16 -0.55 8.40 7.93 1nuiA1 ASP 161 HA -0.02 -0.01 0.47 -0.75 4.63 4.32 1nuiA1 ASP 161 HB2 0.01 0.04 0.23 -0.04 2.71 2.94 1nuiA1 ASP 161 HB3 0.00 0.11 0.11 -0.04 2.70 2.89 1nuiA1 MET 162 H 0.03 0.41 -0.19 -0.55 8.47 8.17 1nuiA1 MET 162 HA 0.02 0.07 0.23 -0.75 4.52 4.08 1nuiA1 MET 162 HB2 0.12 -0.07 -0.27 -0.04 2.15 1.89 1nuiA1 MET 162 HB3 0.19 0.17 -0.00 -0.04 2.03 2.34 1nuiA1 MET 162 HG2 0.08 0.01 -0.37 -0.04 2.63 2.31 1nuiA1 MET 162 HG3 0.17 0.01 -0.41 -0.04 2.56 2.29 1nuiA1 MET 162 HE3 -0.00 0.05 -0.08 -0.04 2.10 2.04 1nuiA1 LEU 163 H 0.01 0.40 -0.36 -0.55 8.37 7.87 1nuiA1 LEU 163 HA 0.01 0.08 0.30 -0.75 4.35 3.98 1nuiA1 LEU 163 HB2 -0.12 0.01 0.15 -0.04 1.64 1.64 1nuiA1 LEU 163 HB3 -0.12 -0.07 -0.10 -0.04 1.64 1.32 1nuiA1 LEU 163 HG 0.04 0.12 -0.09 -0.04 1.64 1.67 1nuiA1 LEU 163 HD13 -0.61 -0.04 -0.14 -0.04 0.93 0.10 1nuiA1 LEU 163 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 1nuiA1 THR 164 H -0.08 0.38 -0.28 -0.55 8.28 7.76 1nuiA1 THR 164 HA -0.25 0.04 0.37 -0.75 4.39 3.79 1nuiA1 THR 164 HB -0.08 0.06 0.15 -0.04 4.32 4.41 1nuiA1 THR 164 HG23 -0.20 0.01 -0.27 -0.04 1.22 0.73 1nuiA1 VAL 165 H -0.07 0.46 -0.08 -0.55 8.24 8.00 1nuiA1 VAL 165 HA -0.09 -0.00 0.29 -0.75 4.13 3.57 1nuiA1 VAL 165 HB -0.09 0.13 0.04 -0.04 2.12 2.15 1nuiA1 VAL 165 HG13 -0.20 0.02 -0.14 -0.04 0.97 0.61 1nuiA1 VAL 165 HG23 -0.08 0.00 -0.01 -0.04 0.95 0.81 1nuiA1 MET 166 H -0.04 0.34 -0.53 -0.55 8.47 7.69 1nuiA1 MET 166 HA -0.01 0.05 0.33 -0.75 4.52 4.14 1nuiA1 MET 166 HB2 0.01 0.11 0.14 -0.04 2.15 2.36 1nuiA1 MET 166 HB3 0.04 -0.09 -0.01 -0.04 2.03 1.93 1nuiA1 MET 166 HG2 0.07 0.04 -0.04 -0.04 2.63 2.66 1nuiA1 MET 166 HG3 0.04 0.18 -0.03 -0.04 2.56 2.70 1nuiA1 MET 166 HE3 0.35 0.02 -0.05 -0.04 2.10 2.37 1nuiA1 GLU 167 H -0.06 0.59 0.03 -0.55 8.60 8.61 1nuiA1 GLU 167 HA -0.00 -0.09 0.46 -0.75 4.29 3.91 1nuiA1 GLU 167 HB2 -0.18 0.17 0.30 -0.04 2.09 2.34 1nuiA1 GLU 167 HB3 -0.04 0.02 0.06 -0.04 1.99 1.99 1nuiA1 GLU 167 HG2 -0.06 -0.07 0.15 -0.04 2.34 2.32 1nuiA1 GLU 167 HG3 -0.10 0.28 0.20 -0.04 2.34 2.68 1nuiA1 LEU 168 H -0.05 0.51 -0.06 -0.55 8.37 8.23 1nuiA1 LEU 168 HA 0.08 -0.02 0.30 -0.75 4.35 3.96 1nuiA1 LEU 168 HB2 -0.00 0.15 0.01 -0.04 1.64 1.76 1nuiA1 LEU 168 HB3 0.08 -0.04 0.06 -0.04 1.64 1.70 1nuiA1 LEU 168 HG -0.06 0.19 -0.00 -0.04 1.64 1.73 1nuiA1 LEU 168 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.90 1nuiA1 LEU 168 HD23 0.24 -0.03 0.01 -0.04 0.89 1.08 1nuiA1 GLN 169 H 0.03 0.29 -0.62 -0.55 8.47 7.63 1nuiA1 GLN 169 HA 0.23 0.19 0.92 -0.75 4.36 4.95 1nuiA1 GLN 169 HB2 0.01 -0.00 0.04 -0.04 2.15 2.15 1nuiA1 GLN 169 HB3 0.20 -0.09 0.08 -0.04 2.02 2.18 1nuiA1 GLN 169 HG2 -0.12 0.00 -0.17 -0.04 2.40 2.08 1nuiA1 GLN 169 HG3 -0.15 0.18 -0.10 -0.04 2.39 2.27 1nuiA1 GLN 169 HE21 -1.35 0.05 -0.11 -0.04 6.97 5.52 1nuiA1 GLN 169 HE22 -1.94 -0.02 -0.09 -0.04 7.69 5.60 1nuiA1 ASP 170 H 0.07 0.61 -0.02 -0.55 8.40 8.52 1nuiA1 ASP 170 HA 0.06 -0.03 0.37 -0.75 4.63 4.28 1nuiA1 ASP 170 HB2 0.10 -0.02 -0.17 -0.04 2.71 2.57 1nuiA1 ASP 170 HB3 0.10 0.17 0.23 -0.04 2.70 3.17 1nuiA1 CYS 171 H 0.06 0.63 -0.01 -0.55 8.50 8.62 1nuiA1 CYS 171 HA 0.12 -0.03 0.25 -0.75 4.58 4.16 1nuiA1 CYS 171 HB2 0.06 0.12 -0.14 -0.04 2.97 2.96 1nuiA1 CYS 171 HB3 0.11 0.02 0.13 -0.04 2.97 3.19 1nuiA1 LYS 172 H 0.06 0.26 -0.56 -0.55 8.42 7.62 1nuiA1 LYS 172 HA -0.01 0.19 0.84 -0.75 4.32 4.58 1nuiA1 LYS 172 HB2 -0.11 0.10 0.06 -0.04 1.87 1.88 1nuiA1 LYS 172 HB3 -0.51 -0.08 0.14 -0.04 1.79 1.30 1nuiA1 LYS 172 HG2 -0.04 -0.07 0.02 -0.04 1.46 1.33 1nuiA1 LYS 172 HG3 0.02 0.45 0.01 -0.04 1.46 1.90 1nuiA1 LYS 172 HD2 0.03 -0.07 0.04 -0.04 1.69 1.65 1nuiA1 LYS 172 HD3 0.09 0.04 0.05 -0.04 1.68 1.82 1nuiA1 LYS 172 HE2 -0.08 0.01 0.04 -0.04 2.99 2.92 1nuiA1 LYS 172 HE3 -0.02 -0.03 0.04 -0.04 2.99 2.94 1nuiA1 TYR 173 H -0.11 0.07 -0.19 -0.55 8.29 7.50 1nuiA1 TYR 173 HA -0.32 0.25 0.88 -0.75 4.56 4.62 1nuiA1 TYR 173 HB2 -0.35 -0.06 -0.07 -0.04 3.06 2.54 1nuiA1 TYR 173 HB3 -0.30 0.06 0.01 -0.04 2.98 2.71 1nuiA1 TYR 173 HD2 0.04 -0.03 -0.03 -0.04 7.15 7.09 1nuiA1 TYR 173 HE2 0.23 -0.03 -0.00 -0.04 6.85 7.01 1nuiA1 PRO 174 HA -3.26 -0.01 0.36 -0.51 4.44 1.02 1nuiA1 PRO 174 HB2 -0.34 0.14 0.36 -0.04 2.28 2.40 1nuiA1 PRO 174 HB3 -0.42 -0.01 0.03 -0.04 2.02 1.57 1nuiA1 PRO 174 HG2 0.28 0.08 0.12 -0.04 2.03 2.48 1nuiA1 PRO 174 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 1nuiA1 PRO 174 HD2 -0.07 0.09 0.24 -0.04 3.68 3.89 1nuiA1 PRO 174 HD3 -0.20 0.18 0.25 -0.04 3.65 3.84 1nuiA1 VAL 175 H -0.85 0.32 0.18 -0.55 8.24 7.33 1nuiA1 VAL 175 HA -0.23 0.25 0.84 -0.75 4.13 4.23 1nuiA1 VAL 175 HB -0.03 -0.04 0.04 -0.04 2.12 2.06 1nuiA1 VAL 175 HG13 -0.06 -0.03 -0.02 -0.04 0.97 0.82 1nuiA1 VAL 175 HG23 -0.29 0.11 -0.30 -0.04 0.95 0.42 1nuiA1 VAL 176 H 0.00 0.64 0.36 -0.55 8.24 8.70 1nuiA1 VAL 176 HA 0.13 0.33 0.84 -0.75 4.13 4.67 1nuiA1 VAL 176 HB 0.20 -0.04 -0.06 -0.04 2.12 2.19 1nuiA1 VAL 176 HG13 0.33 -0.03 -0.38 -0.04 0.97 0.85 1nuiA1 VAL 176 HG23 0.31 0.01 -0.23 -0.04 0.95 0.99 1nuiA1 SER 177 H 0.17 0.38 0.12 -0.55 8.46 8.59 1nuiA1 SER 177 HA 0.10 0.17 0.55 -0.75 4.49 4.55 1nuiA1 SER 177 HB2 0.24 -0.00 -0.27 -0.04 3.95 3.88 1nuiA1 SER 177 HB3 0.26 -0.05 -0.12 -0.04 3.93 3.98 1nuiA1 LEU 178 H 0.05 0.23 -0.04 -0.55 8.37 8.06 1nuiA1 LEU 178 HA 0.11 0.27 0.79 -0.75 4.35 4.77 1nuiA1 LEU 178 HB2 -0.05 0.01 0.06 -0.04 1.64 1.62 1nuiA1 LEU 178 HB3 0.00 -0.04 -0.10 -0.04 1.64 1.47 1nuiA1 LEU 178 HG -0.17 0.19 -0.10 -0.04 1.64 1.52 1nuiA1 LEU 178 HD13 -0.45 -0.04 -0.09 -0.04 0.93 0.31 1nuiA1 LEU 178 HD23 0.13 0.03 -0.15 -0.04 0.89 0.85 1nuiA1 GLY 179 H 0.04 0.51 0.14 -0.55 8.43 8.57 1nuiA1 GLY 179 HA2 0.06 -0.05 0.26 -0.51 4.01 3.77 1nuiA1 GLY 179 HA3 -0.49 0.14 0.28 -0.51 4.01 3.43 1nuiA1 HIS 180 H -0.04 0.17 -0.07 -0.55 8.41 7.92 1nuiA1 HIS 180 HA 0.10 0.23 0.90 -0.75 4.63 5.11 1nuiA1 HIS 180 HB2 -0.00 -0.08 0.17 -0.04 3.26 3.31 1nuiA1 HIS 180 HB3 0.03 0.01 0.13 -0.04 3.20 3.33 1nuiA1 HIS 180 HD2 0.08 -0.02 -0.05 -0.04 6.97 6.93 1nuiA1 HIS 180 HE1 -0.21 0.28 0.03 -0.04 7.75 7.81 1nuiA1 GLY 181 H 0.07 0.32 -0.44 -0.55 8.43 7.83 1nuiA1 GLY 181 HA2 0.03 0.10 0.26 -0.51 4.01 3.89 1nuiA1 GLY 181 HA3 0.03 0.01 0.34 -0.51 4.01 3.88 1nuiA1 ALA 182 H -0.01 0.09 0.14 -0.55 8.40 8.07 1nuiA1 ALA 182 HA -0.08 0.11 0.39 -0.75 4.34 4.01 1nuiA1 ALA 182 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 1nuiA1 SER 183 H 0.01 0.07 -0.03 -0.55 8.46 7.97 1nuiA1 SER 183 HA 0.03 0.07 0.37 -0.75 4.49 4.21 1nuiA1 SER 183 HB2 0.01 0.07 0.02 -0.04 3.95 4.00 1nuiA1 SER 183 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 1nuiA1 ALA 184 H 0.05 0.32 -0.14 -0.55 8.40 8.08 1nuiA1 ALA 184 HA 0.03 0.04 0.38 -0.75 4.34 4.03 1nuiA1 ALA 184 HB3 0.09 0.02 0.05 -0.04 1.41 1.52 1nuiA1 ALA 185 H 0.05 0.37 -0.91 -0.55 8.40 7.36 1nuiA1 ALA 185 HA 0.07 -0.03 0.27 -0.75 4.34 3.89 1nuiA1 ALA 185 HB3 0.16 0.01 0.16 -0.04 1.41 1.70 1nuiA1 LYS 186 H 0.09 0.22 -0.19 -0.55 8.42 7.98 1nuiA1 LYS 186 HA 0.12 0.12 0.41 -0.75 4.32 4.21 1nuiA1 LYS 186 HB2 0.07 -0.02 0.05 -0.04 1.87 1.93 1nuiA1 LYS 186 HB3 0.06 -0.04 0.08 -0.04 1.79 1.86 1nuiA1 LYS 186 HG2 0.06 -0.01 -0.11 -0.04 1.46 1.36 1nuiA1 LYS 186 HG3 0.07 0.10 -0.03 -0.04 1.46 1.56 1nuiA1 LYS 186 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 1nuiA1 LYS 186 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.63 1nuiA1 LYS 186 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.96 1nuiA1 LYS 186 HE3 0.05 0.07 0.01 -0.04 2.99 3.08 1nuiA1 LYS 187 H 0.06 0.17 0.03 -0.55 8.42 8.12 1nuiA1 LYS 187 HA 0.05 0.06 0.44 -0.75 4.32 4.12 1nuiA1 LYS 187 HB2 0.02 -0.03 0.14 -0.04 1.87 1.97 1nuiA1 LYS 187 HB3 0.02 0.03 0.18 -0.04 1.79 1.98 1nuiA1 LYS 187 HG2 0.01 -0.00 -0.11 -0.04 1.46 1.32 1nuiA1 LYS 187 HG3 0.01 0.01 0.05 -0.04 1.46 1.50 1nuiA1 LYS 187 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 1nuiA1 LYS 187 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.58 1nuiA1 LYS 187 HE2 -0.05 0.00 0.01 -0.04 2.99 2.91 1nuiA1 LYS 187 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.87 1nuiA1 THR 188 H 0.09 0.61 -0.10 -0.55 8.28 8.33 1nuiA1 THR 188 HA 0.07 0.26 0.40 -0.75 4.39 4.37 1nuiA1 THR 188 HB 0.11 0.03 -0.08 -0.04 4.32 4.35 1nuiA1 THR 188 HG23 0.07 -0.02 -0.13 -0.04 1.22 1.10 1nuiA1 CYS 189 H 0.16 0.42 -0.26 -0.55 8.50 8.27 1nuiA1 CYS 189 HA 0.29 0.05 0.35 -0.75 4.58 4.52 1nuiA1 CYS 189 HB2 0.21 0.10 0.10 -0.04 2.97 3.35 1nuiA1 CYS 189 HB3 0.32 0.02 -0.07 -0.04 2.97 3.19 1nuiA1 ALA 190 H 0.14 0.52 -0.16 -0.55 8.40 8.34 1nuiA1 ALA 190 HA 0.20 0.13 0.37 -0.75 4.34 4.28 1nuiA1 ALA 190 HB3 0.08 0.00 0.14 -0.04 1.41 1.60 1nuiA1 ALA 191 H 0.07 0.95 -0.07 -0.55 8.40 8.80 1nuiA1 ALA 191 HA 0.05 -0.03 0.35 -0.75 4.34 3.95 1nuiA1 ALA 191 HB3 0.03 -0.02 -0.04 -0.04 1.41 1.34 1nuiA1 ASN 192 H 0.05 0.26 -0.90 -0.55 8.53 7.40 1nuiA1 ASN 192 HA -0.02 0.07 0.89 -0.75 4.76 4.94 1nuiA1 ASN 192 HB2 -0.27 0.19 0.11 -0.04 2.88 2.88 1nuiA1 ASN 192 HB3 -0.67 -0.16 0.15 -0.04 2.79 2.07 1nuiA1 ASN 192 HD21 -0.08 0.34 -0.12 -0.04 7.03 7.12 1nuiA1 ASN 192 HD22 -0.08 0.19 -0.10 -0.04 7.74 7.71 1nuiA1 TYR 193 H 0.21 0.54 -0.20 -0.55 8.29 8.29 1nuiA1 TYR 193 HA 0.17 0.05 0.35 -0.75 4.56 4.37 1nuiA1 TYR 193 HB2 0.08 0.15 0.22 -0.04 3.06 3.47 1nuiA1 TYR 193 HB3 0.07 -0.12 0.11 -0.04 2.98 2.99 1nuiA1 TYR 193 HD2 0.08 0.14 -0.14 -0.04 7.15 7.20 1nuiA1 TYR 193 HE2 0.05 0.02 -0.17 -0.04 6.85 6.72 1nuiA1 GLU 194 H 0.22 0.12 -0.22 -0.55 8.60 8.17 1nuiA1 GLU 194 HA 0.23 0.06 0.30 -0.75 4.29 4.12 1nuiA1 GLU 194 HB2 0.13 -0.00 -0.03 -0.04 2.09 2.15 1nuiA1 GLU 194 HB3 0.13 0.00 0.04 -0.04 1.99 2.12 1nuiA1 GLU 194 HG2 0.09 -0.02 0.03 -0.04 2.34 2.40 1nuiA1 GLU 194 HG3 0.13 0.00 0.04 -0.04 2.34 2.48 1nuiA1 TYR 195 H 0.17 0.07 -0.29 -0.55 8.29 7.69 1nuiA1 TYR 195 HA 0.09 0.04 0.39 -0.75 4.56 4.32 1nuiA1 TYR 195 HB2 -0.03 -0.06 0.10 -0.04 3.06 3.02 1nuiA1 TYR 195 HB3 -0.22 0.10 0.20 -0.04 2.98 3.02 1nuiA1 TYR 195 HD2 -0.23 -0.01 -0.01 -0.04 7.15 6.86 1nuiA1 TYR 195 HE2 0.18 0.04 -0.02 -0.04 6.85 7.01 1nuiA1 PHE 196 H 0.03 0.46 0.06 -0.55 8.34 8.33 1nuiA1 PHE 196 HA -0.33 -0.05 0.27 -0.75 4.62 3.76 1nuiA1 PHE 196 HB2 -0.08 0.16 0.02 -0.04 3.15 3.21 1nuiA1 PHE 196 HB3 -0.14 -0.01 -0.01 -0.04 3.06 2.87 1nuiA1 PHE 196 HD2 -0.14 0.03 -0.08 -0.04 7.28 7.05 1nuiA1 PHE 196 HE2 0.09 -0.06 -0.13 -0.04 7.38 7.23 1nuiA1 PHE 196 HZ 0.09 -0.05 -0.17 -0.04 7.32 7.15 1nuiA1 ASP 197 H 0.06 0.28 -1.08 -0.55 8.40 7.11 1nuiA1 ASP 197 HA 0.00 0.22 0.82 -0.75 4.63 4.92 1nuiA1 ASP 197 HB2 -0.12 0.19 0.04 -0.04 2.71 2.78 1nuiA1 ASP 197 HB3 0.04 -0.01 0.10 -0.04 2.70 2.79 1nuiA1 GLN 198 H 0.18 0.29 -0.21 -0.55 8.47 8.19 1nuiA1 GLN 198 HA -0.03 0.13 0.79 -0.75 4.36 4.49 1nuiA1 GLN 198 HB2 -0.09 -0.00 0.03 -0.04 2.15 2.05 1nuiA1 GLN 198 HB3 -0.21 -0.11 0.15 -0.04 2.02 1.81 1nuiA1 GLN 198 HG2 0.00 -0.06 0.03 -0.04 2.40 2.33 1nuiA1 GLN 198 HG3 0.05 0.11 -0.04 -0.04 2.39 2.47 1nuiA1 GLN 198 HE21 0.35 -0.11 0.00 -0.04 6.97 7.17 1nuiA1 GLN 198 HE22 0.05 0.56 0.17 -0.04 7.69 8.43 1nuiA1 PHE 199 H 0.28 0.26 -0.21 -0.55 8.34 8.12 1nuiA1 PHE 199 HA -0.05 0.31 0.78 -0.75 4.62 4.91 1nuiA1 PHE 199 HB2 -0.11 0.19 -0.03 -0.04 3.15 3.15 1nuiA1 PHE 199 HB3 -0.10 -0.08 -0.29 -0.04 3.06 2.56 1nuiA1 PHE 199 HD2 -0.13 -0.04 -0.51 -0.04 7.28 6.56 1nuiA1 PHE 199 HE2 -0.25 0.06 -0.18 -0.04 7.38 6.96 1nuiA1 PHE 199 HZ 0.11 -0.05 -0.14 -0.04 7.32 7.20 1nuiA1 GLU 200 H 0.04 0.33 0.24 -0.55 8.60 8.67 1nuiA1 GLU 200 HA 0.01 0.05 0.46 -0.75 4.29 4.06 1nuiA1 GLU 200 HB2 0.01 0.06 0.15 -0.04 2.09 2.26 1nuiA1 GLU 200 HB3 0.00 -0.06 0.14 -0.04 1.99 2.02 1nuiA1 GLU 200 HG2 -0.01 0.00 0.05 -0.04 2.34 2.35 1nuiA1 GLU 200 HG3 -0.01 0.10 0.24 -0.04 2.34 2.64 1nuiA1 GLN 201 H 0.05 0.14 -0.10 -0.55 8.47 8.01 1nuiA1 GLN 201 HA -0.05 0.33 0.91 -0.75 4.36 4.79 1nuiA1 GLN 201 HB2 -0.05 -0.16 -0.01 -0.04 2.15 1.88 1nuiA1 GLN 201 HB3 -0.07 0.01 0.05 -0.04 2.02 1.98 1nuiA1 GLN 201 HG2 -0.02 0.27 -0.22 -0.04 2.40 2.39 1nuiA1 GLN 201 HG3 -0.01 -0.09 -0.30 -0.04 2.39 1.95 1nuiA1 GLN 201 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.82 1nuiA1 GLN 201 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 1nuiA1 ILE 202 H -0.12 0.52 0.01 -0.55 8.25 8.11 1nuiA1 ILE 202 HA -0.29 0.23 0.74 -0.75 4.18 4.11 1nuiA1 ILE 202 HB -0.22 -0.06 -0.06 -0.04 1.89 1.52 1nuiA1 ILE 202 HG12 -0.40 0.03 -0.07 -0.04 1.49 1.01 1nuiA1 ILE 202 HG13 -0.17 -0.03 -1.04 -0.04 1.21 -0.07 1nuiA1 ILE 202 HG23 -0.50 -0.04 -0.15 -0.04 0.93 0.20 1nuiA1 ILE 202 HD13 -0.21 0.03 -0.14 -0.04 0.88 0.52 1nuiA1 ILE 203 H -0.20 0.47 0.14 -0.55 8.25 8.11 1nuiA1 ILE 203 HA -0.14 0.22 0.58 -0.75 4.18 4.09 1nuiA1 ILE 203 HB -0.15 -0.17 0.19 -0.04 1.89 1.73 1nuiA1 ILE 203 HG12 -0.17 0.00 -0.12 -0.04 1.49 1.16 1nuiA1 ILE 203 HG13 -0.15 0.14 -0.09 -0.04 1.21 1.08 1nuiA1 ILE 203 HG23 -0.11 0.04 -0.18 -0.04 0.93 0.64 1nuiA1 ILE 203 HD13 -0.11 -0.04 -0.26 -0.04 0.88 0.43 1nuiA1 LEU 204 H -0.19 0.45 0.33 -0.55 8.37 8.41 1nuiA1 LEU 204 HA -0.03 0.06 0.42 -0.75 4.35 4.05 1nuiA1 LEU 204 HB2 -0.39 0.06 0.32 -0.04 1.64 1.58 1nuiA1 LEU 204 HB3 -1.18 -0.12 0.12 -0.04 1.64 0.42 1nuiA1 LEU 204 HG -0.23 0.15 0.12 -0.04 1.64 1.64 1nuiA1 LEU 204 HD13 -0.30 -0.01 0.00 -0.04 0.93 0.58 1nuiA1 LEU 204 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.75 1nuiA1 MET 205 H 0.12 0.39 0.25 -0.55 8.47 8.69 1nuiA1 MET 205 HA 0.01 0.13 0.88 -0.75 4.52 4.79 1nuiA1 MET 205 HB2 -0.03 0.16 -0.02 -0.04 2.15 2.23 1nuiA1 MET 205 HB3 0.03 -0.10 0.06 -0.04 2.03 1.98 1nuiA1 MET 205 HG2 0.03 -0.18 -0.00 -0.04 2.63 2.44 1nuiA1 MET 205 HG3 -0.00 0.05 -0.05 -0.04 2.56 2.51 1nuiA1 MET 205 HE3 -0.08 0.06 -0.10 -0.04 2.10 1.93 1nuiA1 PHE 206 H 0.13 0.31 -0.20 -0.55 8.34 8.03 1nuiA1 PHE 206 HA 0.00 -0.07 0.55 -0.75 4.62 4.35 1nuiA1 PHE 206 HB2 -0.00 0.15 0.03 -0.04 3.15 3.28 1nuiA1 PHE 206 HB3 0.01 -0.18 0.14 -0.04 3.06 2.99 1nuiA1 PHE 206 HD2 -0.00 -0.15 -0.37 -0.04 7.28 6.72 1nuiA1 PHE 206 HE2 0.00 0.11 -0.10 -0.04 7.38 7.35 1nuiA1 PHE 206 HZ 0.02 0.06 -0.08 -0.04 7.32 7.28 1nuiA1 ASP 207 H 0.11 -0.03 0.19 -0.55 8.40 8.12 1nuiA1 ASP 207 HA 0.05 0.01 0.43 -0.75 4.63 4.37 1nuiA1 ASP 207 HB2 0.06 -0.07 0.19 -0.04 2.71 2.84 1nuiA1 ASP 207 HB3 0.04 -0.01 0.01 -0.04 2.70 2.70 1nuiA1 MET 208 H 0.03 0.69 0.35 -0.55 8.47 8.99 1nuiA1 MET 208 HA 0.02 0.21 0.86 -0.75 4.52 4.85 1nuiA1 MET 208 HB2 0.00 -0.10 0.14 -0.04 2.15 2.16 1nuiA1 MET 208 HB3 -0.00 0.01 0.41 -0.04 2.03 2.41 1nuiA1 MET 208 HG2 -0.02 0.28 0.16 -0.04 2.63 3.01 1nuiA1 MET 208 HG3 -0.01 -0.07 0.08 -0.04 2.56 2.52 1nuiA1 MET 208 HE3 -0.01 0.05 -0.08 -0.04 2.10 2.03 1nuiA1 ASP 209 H 0.03 0.27 -0.20 -0.55 8.40 7.95 1nuiA1 ASP 209 HA 0.01 0.26 0.58 -0.75 4.63 4.72 1nuiA1 ASP 209 HB2 0.01 -0.04 0.15 -0.04 2.71 2.79 1nuiA1 ASP 209 HB3 0.01 0.19 -0.14 -0.04 2.70 2.73 1nuiA1 GLU 210 H 0.01 0.23 0.13 -0.55 8.60 8.43 1nuiA1 GLU 210 HA 0.01 0.14 0.36 -0.75 4.29 4.05 1nuiA1 GLU 210 HB2 0.01 0.09 0.15 -0.04 2.09 2.29 1nuiA1 GLU 210 HB3 0.01 -0.09 0.18 -0.04 1.99 2.04 1nuiA1 GLU 210 HG2 0.01 -0.01 -0.22 -0.04 2.34 2.07 1nuiA1 GLU 210 HG3 0.01 0.05 -0.01 -0.04 2.34 2.35 1nuiA1 ALA 211 H 0.01 0.09 -0.08 -0.55 8.40 7.88 1nuiA1 ALA 211 HA 0.02 0.14 0.43 -0.75 4.34 4.18 1nuiA1 ALA 211 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 1nuiA1 GLY 212 H 0.04 0.01 -0.18 -0.55 8.43 7.76 1nuiA1 GLY 212 HA2 0.10 -0.06 0.39 -0.51 4.01 3.94 1nuiA1 GLY 212 HA3 0.08 0.03 0.25 -0.51 4.01 3.86 1nuiA1 ARG 213 H 0.04 0.98 -0.09 -0.55 8.46 8.84 1nuiA1 ARG 213 HA 0.02 0.07 0.44 -0.75 4.34 4.11 1nuiA1 ARG 213 HB2 0.01 0.06 0.03 -0.04 1.90 1.96 1nuiA1 ARG 213 HB3 0.00 -0.01 0.01 -0.04 1.80 1.77 1nuiA1 ARG 213 HG2 0.02 0.08 -0.11 -0.04 1.67 1.61 1nuiA1 ARG 213 HG3 0.00 -0.04 -0.16 -0.04 1.67 1.44 1nuiA1 ARG 213 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.14 1nuiA1 ARG 213 HD3 -0.01 0.02 0.01 -0.04 3.22 3.19 1nuiA1 LYS 214 H 0.04 0.43 -0.25 -0.55 8.42 8.08 1nuiA1 LYS 214 HA 0.02 0.05 0.51 -0.75 4.32 4.16 1nuiA1 LYS 214 HB2 0.02 0.02 0.15 -0.04 1.87 2.02 1nuiA1 LYS 214 HB3 0.04 0.16 0.26 -0.04 1.79 2.20 1nuiA1 LYS 214 HG2 0.04 -0.03 -0.21 -0.04 1.46 1.22 1nuiA1 LYS 214 HG3 0.02 -0.00 0.06 -0.04 1.46 1.50 1nuiA1 LYS 214 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1nuiA1 LYS 214 HD3 0.02 -0.05 0.01 -0.04 1.68 1.63 1nuiA1 LYS 214 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 1nuiA1 LYS 214 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 1nuiA1 ALA 215 H 0.09 0.40 -0.05 -0.55 8.40 8.30 1nuiA1 ALA 215 HA 0.13 0.02 0.42 -0.75 4.34 4.15 1nuiA1 ALA 215 HB3 0.23 0.02 0.13 -0.04 1.41 1.75 1nuiA1 VAL 216 H 0.10 0.46 -0.18 -0.55 8.24 8.07 1nuiA1 VAL 216 HA -0.39 -0.02 0.38 -0.75 4.13 3.35 1nuiA1 VAL 216 HB -0.08 0.14 0.12 -0.04 2.12 2.25 1nuiA1 VAL 216 HG13 -0.27 0.00 -0.04 -0.04 0.97 0.62 1nuiA1 VAL 216 HG23 -0.20 0.07 0.07 -0.04 0.95 0.85 1nuiA1 GLU 217 H -0.00 0.38 -0.24 -0.55 8.60 8.18 1nuiA1 GLU 217 HA -0.02 0.01 0.36 -0.75 4.29 3.88 1nuiA1 GLU 217 HB2 0.01 0.11 0.28 -0.04 2.09 2.45 1nuiA1 GLU 217 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 1nuiA1 GLU 217 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.34 1nuiA1 GLU 217 HG3 0.00 -0.05 0.05 -0.04 2.34 2.30 1nuiA1 GLU 218 H 0.04 0.48 -0.12 -0.55 8.60 8.45 1nuiA1 GLU 218 HA 0.04 0.01 0.38 -0.75 4.29 3.96 1nuiA1 GLU 218 HB2 0.10 0.08 0.23 -0.04 2.09 2.45 1nuiA1 GLU 218 HB3 0.07 -0.10 0.04 -0.04 1.99 1.95 1nuiA1 GLU 218 HG2 0.04 0.12 0.09 -0.04 2.34 2.55 1nuiA1 GLU 218 HG3 0.06 -0.07 0.01 -0.04 2.34 2.30 1nuiA1 ALA 219 H 0.13 0.69 0.04 -0.55 8.40 8.71 1nuiA1 ALA 219 HA 0.14 -0.02 0.26 -0.75 4.34 3.97 1nuiA1 ALA 219 HB3 0.21 -0.02 0.03 -0.04 1.41 1.59 1nuiA1 ALA 220 H -0.05 0.55 -0.11 -0.55 8.40 8.24 1nuiA1 ALA 220 HA -0.04 -0.05 0.32 -0.75 4.34 3.81 1nuiA1 ALA 220 HB3 -0.06 0.02 0.08 -0.04 1.41 1.42 1nuiA1 GLN 221 H 0.02 0.35 -0.33 -0.55 8.47 7.97 1nuiA1 GLN 221 HA 0.03 -0.05 0.37 -0.75 4.36 3.95 1nuiA1 GLN 221 HB2 0.04 0.31 0.28 -0.04 2.15 2.75 1nuiA1 GLN 221 HB3 0.04 -0.10 0.02 -0.04 2.02 1.94 1nuiA1 GLN 221 HG2 0.02 -0.08 0.06 -0.04 2.40 2.36 1nuiA1 GLN 221 HG3 0.02 0.23 0.13 -0.04 2.39 2.73 1nuiA1 GLN 221 HE21 0.02 -0.08 -0.02 -0.04 6.97 6.85 1nuiA1 GLN 221 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 1nuiA1 VAL 222 H 0.08 0.24 0.06 -0.55 8.24 8.07 1nuiA1 VAL 222 HA 0.10 0.01 0.48 -0.75 4.13 3.97 1nuiA1 VAL 222 HB 0.15 -0.07 0.06 -0.04 2.12 2.22 1nuiA1 VAL 222 HG13 0.07 -0.04 0.03 -0.04 0.97 0.99 1nuiA1 VAL 222 HG23 0.13 0.10 0.13 -0.04 0.95 1.26 1nuiA1 LEU 223 H 0.11 0.42 -0.33 -0.55 8.37 8.03 1nuiA1 LEU 223 HA 0.16 0.04 0.43 -0.75 4.35 4.23 1nuiA1 LEU 223 HB2 0.03 0.09 -0.03 -0.04 1.64 1.69 1nuiA1 LEU 223 HB3 -0.02 0.03 -0.11 -0.04 1.64 1.51 1nuiA1 LEU 223 HG 0.15 -0.09 -0.13 -0.04 1.64 1.53 1nuiA1 LEU 223 HD13 -0.08 -0.04 -0.14 -0.04 0.93 0.62 1nuiA1 LEU 223 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 1nuiA1 PRO 224 HA 0.23 -0.03 0.42 -0.51 4.44 4.55 1nuiA1 PRO 224 HB2 -0.11 -0.01 0.02 -0.04 2.28 2.15 1nuiA1 PRO 224 HB3 -0.08 0.04 0.06 -0.04 2.02 2.00 1nuiA1 PRO 224 HG2 -0.42 0.10 -0.07 -0.04 2.03 1.59 1nuiA1 PRO 224 HG3 -1.64 0.03 0.05 -0.04 2.03 0.42 1nuiA1 PRO 224 HD2 -0.16 0.05 0.08 -0.04 3.68 3.61 1nuiA1 PRO 224 HD3 -0.38 0.12 0.16 -0.04 3.65 3.51 1nuiA1 ALA 225 H 0.12 0.07 0.21 -0.55 8.40 8.24 1nuiA1 ALA 225 HA 0.03 0.07 0.49 -0.75 4.34 4.17 1nuiA1 ALA 225 HB3 0.04 0.00 0.13 -0.04 1.41 1.54 1nuiA1 GLY 226 H -0.00 0.10 0.17 -0.55 8.43 8.16 1nuiA1 GLY 226 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.84 1nuiA1 GLY 226 HA3 -0.00 0.13 0.53 -0.51 4.01 4.16 1nuiA1 LYS 227 H -0.03 0.30 -0.37 -0.55 8.42 7.77 1nuiA1 LYS 227 HA -0.04 0.25 0.99 -0.75 4.32 4.76 1nuiA1 LYS 227 HB2 -0.07 0.01 -0.08 -0.04 1.87 1.70 1nuiA1 LYS 227 HB3 -0.06 -0.05 -0.08 -0.04 1.79 1.56 1nuiA1 LYS 227 HG2 -0.02 0.04 -0.10 -0.04 1.46 1.34 1nuiA1 LYS 227 HG3 -0.02 0.00 -0.18 -0.04 1.46 1.22 1nuiA1 LYS 227 HD2 -0.04 -0.05 -0.08 -0.04 1.69 1.48 1nuiA1 LYS 227 HD3 -0.01 0.12 -0.14 -0.04 1.68 1.60 1nuiA1 LYS 227 HE2 0.00 -0.07 -0.00 -0.04 2.99 2.88 1nuiA1 LYS 227 HE3 0.00 -0.08 -0.03 -0.04 2.99 2.83 1nuiA1 VAL 228 H -0.05 0.01 0.01 -0.55 8.24 7.65 1nuiA1 VAL 228 HA -0.12 0.18 0.44 -0.75 4.13 3.87 1nuiA1 VAL 228 HB -0.06 -0.06 0.01 -0.04 2.12 1.97 1nuiA1 VAL 228 HG13 -0.13 -0.02 0.08 -0.04 0.97 0.87 1nuiA1 VAL 228 HG23 -0.06 0.05 0.03 -0.04 0.95 0.93 1nuiA1 ARG 229 H -0.13 0.19 0.25 -0.55 8.46 8.22 1nuiA1 ARG 229 HA -0.07 0.02 0.42 -0.75 4.34 3.95 1nuiA1 ARG 229 HB2 -0.10 -0.05 -0.21 -0.04 1.90 1.50 1nuiA1 ARG 229 HB3 -0.08 -0.01 -0.11 -0.04 1.80 1.56 1nuiA1 ARG 229 HG2 -0.05 -0.07 0.14 -0.04 1.67 1.65 1nuiA1 ARG 229 HG3 -0.06 0.38 -0.10 -0.04 1.67 1.85 1nuiA1 ARG 229 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 1nuiA1 ARG 229 HD3 -0.06 -0.06 -0.12 -0.04 3.22 2.94 1nuiA1 VAL 230 H -0.08 0.19 0.11 -0.55 8.24 7.91 1nuiA1 VAL 230 HA -0.14 0.34 1.25 -0.75 4.13 4.82 1nuiA1 VAL 230 HB -0.08 -0.03 0.08 -0.04 2.12 2.05 1nuiA1 VAL 230 HG13 -0.12 0.05 -0.00 -0.04 0.97 0.86 1nuiA1 VAL 230 HG23 -0.14 -0.01 -0.12 -0.04 0.95 0.64 1nuiA1 ALA 231 H -0.09 0.33 0.12 -0.55 8.40 8.21 1nuiA1 ALA 231 HA -0.05 0.14 0.53 -0.75 4.34 4.21 1nuiA1 ALA 231 HB3 -0.04 -0.01 -0.03 -0.04 1.41 1.29 1nuiA1 VAL 232 H -0.03 0.23 0.06 -0.55 8.24 7.96 1nuiA1 VAL 232 HA -0.02 0.16 0.86 -0.75 4.13 4.37 1nuiA1 VAL 232 HB -0.02 -0.02 0.11 -0.04 2.12 2.16 1nuiA1 VAL 232 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.81 1nuiA1 VAL 232 HG23 -0.03 0.04 -0.22 -0.04 0.95 0.70 1nuiA1 LEU 233 H -0.02 0.20 0.01 -0.55 8.37 8.02 1nuiA1 LEU 233 HA -0.04 0.26 0.81 -0.75 4.35 4.62 1nuiA1 LEU 233 HB2 -0.02 0.10 -0.14 -0.04 1.64 1.53 1nuiA1 LEU 233 HB3 -0.03 -0.06 -0.12 -0.04 1.64 1.39 1nuiA1 LEU 233 HG -0.01 0.09 -0.24 -0.04 1.64 1.44 1nuiA1 LEU 233 HD13 0.01 -0.03 -0.33 -0.04 0.93 0.54 1nuiA1 LEU 233 HD23 -0.01 0.03 -0.31 -0.04 0.89 0.57 1nuiA1 PRO 234 HA -0.11 0.13 0.41 -0.51 4.44 4.36 1nuiA1 PRO 234 HB2 -0.45 0.03 0.11 -0.04 2.28 1.93 1nuiA1 PRO 234 HB3 -0.17 0.06 0.10 -0.04 2.02 1.97 1nuiA1 PRO 234 HG2 -0.78 -0.03 -0.06 -0.04 2.03 1.12 1nuiA1 PRO 234 HG3 -0.38 0.03 0.07 -0.04 2.03 1.71 1nuiA1 PRO 234 HD2 -0.09 0.01 0.17 -0.04 3.68 3.72 1nuiA1 PRO 234 HD3 -0.08 0.23 0.17 -0.04 3.65 3.94 1nuiA1 CYS 235 H -0.10 -0.06 -0.96 -0.55 8.50 6.84 1nuiA1 CYS 235 HA -0.06 0.28 0.78 -0.75 4.58 4.82 1nuiA1 CYS 235 HB2 -0.03 -0.08 -0.20 -0.04 2.97 2.62 1nuiA1 CYS 235 HB3 -0.00 -0.19 -0.04 -0.04 2.97 2.69 1nuiA1 LYS 236 H -0.00 0.12 0.09 -0.55 8.42 8.08 1nuiA1 LYS 236 HA 0.00 0.22 0.45 -0.75 4.32 4.24 1nuiA1 LYS 236 HB2 0.01 0.08 0.16 -0.04 1.87 2.08 1nuiA1 LYS 236 HB3 0.01 -0.13 0.12 -0.04 1.79 1.75 1nuiA1 LYS 236 HG2 0.01 0.09 0.04 -0.04 1.46 1.55 1nuiA1 LYS 236 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 1nuiA1 LYS 236 HD2 0.02 -0.04 -0.12 -0.04 1.69 1.50 1nuiA1 LYS 236 HD3 0.02 -0.10 -0.18 -0.04 1.68 1.37 1nuiA1 LYS 236 HE2 0.02 -0.09 -0.04 -0.04 2.99 2.84 1nuiA1 LYS 236 HE3 0.01 0.00 -0.05 -0.04 2.99 2.92 1nuiA1 ASP 237 H 0.02 0.10 0.06 -0.55 8.40 8.03 1nuiA1 ASP 237 HA 0.02 0.32 0.51 -0.75 4.63 4.72 1nuiA1 ASP 237 HB2 0.02 -0.07 0.15 -0.04 2.71 2.77 1nuiA1 ASP 237 HB3 0.03 0.09 -0.00 -0.04 2.70 2.77 1nuiA1 ALA 238 H 0.02 0.25 0.07 -0.55 8.40 8.19 1nuiA1 ALA 238 HA 0.03 0.12 0.30 -0.75 4.34 4.03 1nuiA1 ALA 238 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 1nuiA1 ASN 239 H 0.02 0.01 -0.22 -0.55 8.53 7.79 1nuiA1 ASN 239 HA 0.07 0.18 0.40 -0.75 4.76 4.66 1nuiA1 ASN 239 HB2 0.00 -0.10 -0.05 -0.04 2.88 2.69 1nuiA1 ASN 239 HB3 0.03 -0.01 -0.08 -0.04 2.79 2.68 1nuiA1 ASN 239 HD21 0.02 0.63 0.10 -0.04 7.03 7.74 1nuiA1 ASN 239 HD22 -0.05 -0.15 -0.00 -0.04 7.74 7.50 1nuiA1 GLU 240 H 0.04 -0.04 -0.32 -0.55 8.60 7.73 1nuiA1 GLU 240 HA 0.04 0.13 0.32 -0.75 4.29 4.03 1nuiA1 GLU 240 HB2 0.03 -0.08 0.15 -0.04 2.09 2.15 1nuiA1 GLU 240 HB3 0.02 0.09 0.16 -0.04 1.99 2.22 1nuiA1 GLU 240 HG2 0.01 -0.43 0.17 -0.04 2.34 2.05 1nuiA1 GLU 240 HG3 0.02 0.17 -0.07 -0.04 2.34 2.42 1nuiA1 CYS 241 H 0.05 0.46 -0.22 -0.55 8.50 8.24 1nuiA1 CYS 241 HA 0.13 0.08 0.28 -0.75 4.58 4.31 1nuiA1 CYS 241 HB2 0.09 0.14 0.04 -0.04 2.97 3.20 1nuiA1 CYS 241 HB3 0.14 -0.02 -0.20 -0.04 2.97 2.85 1nuiA1 HIS 242 H 0.17 0.66 -0.06 -0.55 8.41 8.63 1nuiA1 HIS 242 HA 0.04 -0.11 0.22 -0.75 4.63 4.02 1nuiA1 HIS 242 HB2 0.02 -0.01 0.08 -0.04 3.26 3.32 1nuiA1 HIS 242 HB3 0.02 0.12 0.08 -0.04 3.20 3.38 1nuiA1 HIS 242 HD2 0.01 0.17 -0.01 -0.04 6.97 7.09 1nuiA1 HIS 242 HE1 0.02 -0.01 0.04 -0.04 7.75 7.76 1nuiA1 LEU 243 H 0.08 0.40 -0.79 -0.55 8.37 7.51 1nuiA1 LEU 243 HA -0.05 0.09 0.73 -0.75 4.35 4.37 1nuiA1 LEU 243 HB2 0.04 0.07 0.08 -0.04 1.64 1.79 1nuiA1 LEU 243 HB3 0.02 -0.06 0.16 -0.04 1.64 1.72 1nuiA1 LEU 243 HG 0.09 0.12 -0.11 -0.04 1.64 1.70 1nuiA1 LEU 243 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.88 1nuiA1 LEU 243 HD23 0.04 -0.03 -0.29 -0.04 0.89 0.57 1nuiA1 ASN 244 H 0.02 0.78 -0.16 -0.55 8.53 8.63 1nuiA1 ASN 244 HA -0.01 0.14 0.74 -0.75 4.76 4.87 1nuiA1 ASN 244 HB2 0.30 -0.04 0.18 -0.04 2.88 3.29 1nuiA1 ASN 244 HB3 0.16 -0.05 0.21 -0.04 2.79 3.08 1nuiA1 ASN 244 HD21 0.05 -0.08 -0.04 -0.04 7.03 6.93 1nuiA1 ASN 244 HD22 0.11 -0.11 -0.08 -0.04 7.74 7.62 1nuiA1 GLY 245 H -0.09 0.25 -0.08 -0.55 8.43 7.96 1nuiA1 GLY 245 HA2 -0.10 0.04 0.36 -0.51 4.01 3.79 1nuiA1 GLY 245 HA3 -0.15 0.10 0.31 -0.51 4.01 3.76 1nuiA1 HIS 246 H -0.01 0.30 -0.97 -0.55 8.41 7.19 1nuiA1 HIS 246 HA 0.01 0.12 0.44 -0.75 4.63 4.45 1nuiA1 HIS 246 HB2 0.02 -0.08 -0.04 -0.04 3.26 3.12 1nuiA1 HIS 246 HB3 0.02 -0.09 0.13 -0.04 3.20 3.21 1nuiA1 HIS 246 HD2 0.01 -0.01 0.07 -0.04 6.97 6.99 1nuiA1 HIS 246 HE1 0.00 0.00 0.02 -0.04 7.75 7.73 1nuiA1 ASP 247 H 0.03 0.23 -0.88 -0.55 8.40 7.23 1nuiA1 ASP 247 HA 0.12 0.00 0.25 -0.75 4.63 4.25 1nuiA1 ASP 247 HB2 0.05 0.08 0.01 -0.04 2.71 2.81 1nuiA1 ASP 247 HB3 0.11 0.05 0.01 -0.04 2.70 2.82 1nuiA1 ARG 248 H 0.05 0.23 -0.37 -0.55 8.46 7.82 1nuiA1 ARG 248 HA 0.06 0.08 0.34 -0.75 4.34 4.06 1nuiA1 ARG 248 HB2 0.03 0.06 0.11 -0.04 1.90 2.06 1nuiA1 ARG 248 HB3 0.06 -0.01 0.03 -0.04 1.80 1.84 1nuiA1 ARG 248 HG2 0.04 0.01 -0.05 -0.04 1.67 1.63 1nuiA1 ARG 248 HG3 0.03 0.01 0.03 -0.04 1.67 1.70 1nuiA1 ARG 248 HD2 0.02 0.01 0.01 -0.04 3.22 3.21 1nuiA1 ARG 248 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 1nuiA1 GLU 249 H 0.10 0.27 -0.13 -0.55 8.60 8.29 1nuiA1 GLU 249 HA 0.05 0.10 0.43 -0.75 4.29 4.11 1nuiA1 GLU 249 HB2 0.05 0.00 0.07 -0.04 2.09 2.17 1nuiA1 GLU 249 HB3 0.02 0.08 0.09 -0.04 1.99 2.14 1nuiA1 GLU 249 HG2 0.04 0.05 0.05 -0.04 2.34 2.44 1nuiA1 GLU 249 HG3 0.06 -0.00 -0.00 -0.04 2.34 2.36 1nuiA1 ILE 250 H 0.07 0.28 -0.33 -0.55 8.25 7.72 1nuiA1 ILE 250 HA 0.00 0.03 0.41 -0.75 4.18 3.87 1nuiA1 ILE 250 HB 0.05 0.12 0.13 -0.04 1.89 2.15 1nuiA1 ILE 250 HG12 0.03 -0.08 -0.05 -0.04 1.49 1.35 1nuiA1 ILE 250 HG13 0.06 0.06 -0.09 -0.04 1.21 1.20 1nuiA1 ILE 250 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.69 1nuiA1 ILE 250 HD13 0.09 -0.02 -0.06 -0.04 0.88 0.84 1nuiA1 MET 251 H 0.07 0.64 0.01 -0.55 8.47 8.65 1nuiA1 MET 251 HA 0.05 0.03 0.32 -0.75 4.52 4.17 1nuiA1 MET 251 HB2 0.14 0.09 0.13 -0.04 2.15 2.47 1nuiA1 MET 251 HB3 0.33 -0.00 -0.03 -0.04 2.03 2.28 1nuiA1 MET 251 HG2 0.12 0.00 0.04 -0.04 2.63 2.74 1nuiA1 MET 251 HG3 0.16 -0.03 -0.02 -0.04 2.56 2.63 1nuiA1 MET 251 HE3 0.64 -0.01 -0.02 -0.04 2.10 2.67 1nuiA1 GLU 252 H 0.09 0.54 -0.18 -0.55 8.60 8.51 1nuiA1 GLU 252 HA 0.13 0.00 0.33 -0.75 4.29 4.00 1nuiA1 GLU 252 HB2 0.05 -0.03 0.15 -0.04 2.09 2.22 1nuiA1 GLU 252 HB3 0.04 -0.02 0.01 -0.04 1.99 1.98 1nuiA1 GLU 252 HG2 0.05 -0.04 0.02 -0.04 2.34 2.33 1nuiA1 GLU 252 HG3 0.07 0.23 0.07 -0.04 2.34 2.66 1nuiA1 GLN 253 H 0.01 0.34 -0.52 -0.55 8.47 7.76 1nuiA1 GLN 253 HA 0.00 0.21 0.82 -0.75 4.36 4.64 1nuiA1 GLN 253 HB2 -0.03 0.07 0.07 -0.04 2.15 2.22 1nuiA1 GLN 253 HB3 -0.04 -0.08 0.05 -0.04 2.02 1.91 1nuiA1 GLN 253 HG2 -0.00 0.06 -0.15 -0.04 2.40 2.26 1nuiA1 GLN 253 HG3 -0.01 0.04 -0.00 -0.04 2.39 2.38 1nuiA1 GLN 253 HE21 -0.04 0.13 -0.05 -0.04 6.97 6.97 1nuiA1 GLN 253 HE22 -0.03 0.07 -0.02 -0.04 7.69 7.67 1nuiA1 VAL 254 H -0.08 0.37 -0.25 -0.55 8.24 7.73 1nuiA1 VAL 254 HA -0.26 0.08 0.63 -0.75 4.13 3.82 1nuiA1 VAL 254 HB -0.33 0.08 0.08 -0.04 2.12 1.91 1nuiA1 VAL 254 HG13 -1.27 -0.01 -0.17 -0.04 0.97 -0.52 1nuiA1 VAL 254 HG23 -0.25 -0.05 -0.08 -0.04 0.95 0.53 1nuiA1 TRP 255 H 0.08 0.26 -0.32 -0.55 7.97 7.44 1nuiA1 TRP 255 HA -0.12 0.24 0.73 -0.75 4.62 4.71 1nuiA1 TRP 255 HB2 -0.08 0.03 -0.00 -0.04 3.23 3.14 1nuiA1 TRP 255 HB3 -0.12 -0.01 0.00 -0.04 3.23 3.06 1nuiA1 TRP 255 HD1 -0.06 0.25 -0.04 -0.04 7.22 7.34 1nuiA1 TRP 255 HE1 -0.04 -0.07 -0.06 -0.04 10.20 9.99 1nuiA1 TRP 255 HE3 -0.32 -0.01 -0.04 -0.04 7.59 7.19 1nuiA1 TRP 255 HZ2 -0.03 0.02 -0.04 -0.04 7.44 7.34 1nuiA1 TRP 255 HZ3 -1.24 -0.00 -0.04 -0.04 7.13 5.80 1nuiA1 TRP 255 HH2 -0.13 0.03 -0.03 -0.04 7.19 7.02