============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 13 0.840 66.609 11.807 15.401 -99.200 -91.000 PHE 18 1.000 66.666 17.372 18.450 -99.200 -91.000 HIS 23 0.900 56.508 24.395 29.907 -99.200 -91.000 TYR 24 0.840 54.611 21.357 26.635 -99.200 -91.000 PHE 32 1.000 58.183 9.515 15.737 -99.200 -91.000 HIS 35 0.900 60.551 24.741 13.930 -99.200 -91.000 HIS 56 0.900 45.385 27.894 -14.529 -99.200 -91.000 HIS 57 0.900 44.075 34.253 -12.629 -99.200 -91.000 TYR 68 0.840 48.700 28.314 15.233 -99.200 -91.000 PHE 70 1.000 51.256 21.931 6.533 -99.200 -91.000 PHE 71 1.000 46.300 29.041 6.494 -99.200 -91.000 TYR 77 0.840 59.080 27.750 4.249 -99.200 -91.000 PHE 95 1.000 42.263 32.319 7.004 -99.200 -91.000 TYR 101 0.840 39.597 12.194 15.592 -99.200 -91.000 TYR 149 0.840 29.000 25.830 -2.401 -99.200 -91.000 TYR 170 0.840 41.968 11.739 0.496 -99.200 -91.000 PHE 174 1.000 50.219 19.120 -3.662 -99.200 -91.000 PHE 177 1.000 58.245 16.047 7.598 -99.200 -91.000 PHE 183 1.000 46.659 11.116 19.308 -99.200 -91.000 TYR 187 0.840 55.225 23.186 12.380 -99.200 -91.000 TYR 191 0.840 46.254 14.989 24.448 -99.200 -91.000 TYR 194 0.840 47.783 21.711 28.515 -99.200 -91.000 PHE 195 1.000 52.153 18.065 24.720 -99.200 -91.000 HIS 200 0.900 62.470 20.228 18.246 -99.200 -91.000 TYR 212 0.840 49.206 18.172 29.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6nB1 SER 4 HA -0.03 -0.07 0.16 -0.75 4.49 3.80 1d6nB1 SER 4 HB2 -0.05 -0.05 0.06 -0.04 3.95 3.87 1d6nB1 SER 4 HB3 -0.09 -0.02 0.09 -0.04 3.93 3.88 1d6nB1 PRO 5 HA -0.03 0.02 0.27 -0.51 4.44 4.19 1d6nB1 PRO 5 HB2 -0.00 -0.08 0.19 -0.04 2.28 2.35 1d6nB1 PRO 5 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.07 1d6nB1 PRO 5 HG2 -0.00 0.04 -0.04 -0.04 2.03 1.98 1d6nB1 PRO 5 HG3 -0.01 -0.01 0.05 -0.04 2.03 2.02 1d6nB1 PRO 5 HD2 -0.02 0.08 0.13 -0.04 3.68 3.83 1d6nB1 PRO 5 HD3 -0.02 0.11 0.12 -0.04 3.65 3.82 1d6nB1 GLY 6 H 0.01 0.05 0.10 -0.55 8.43 8.04 1d6nB1 GLY 6 HA2 0.03 0.25 0.74 -0.51 4.01 4.51 1d6nB1 GLY 6 HA3 0.02 0.10 0.33 -0.51 4.01 3.96 1d6nB1 VAL 7 H 0.14 0.65 0.34 -0.55 8.24 8.82 1d6nB1 VAL 7 HA 0.09 0.04 0.49 -0.75 4.13 3.99 1d6nB1 VAL 7 HB 0.41 -0.11 0.40 -0.04 2.12 2.77 1d6nB1 VAL 7 HG13 -0.02 0.00 -0.03 -0.04 0.97 0.89 1d6nB1 VAL 7 HG23 0.33 0.04 0.11 -0.04 0.95 1.39 1d6nB1 VAL 8 H 0.04 0.37 0.47 -0.55 8.24 8.57 1d6nB1 VAL 8 HA 0.03 -0.06 0.30 -0.75 4.13 3.65 1d6nB1 VAL 8 HB 0.01 -0.03 0.17 -0.04 2.12 2.23 1d6nB1 VAL 8 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.78 1d6nB1 VAL 8 HG23 0.01 0.05 0.15 -0.04 0.95 1.11 1d6nB1 ILE 9 H 0.04 0.15 0.04 -0.55 8.25 7.94 1d6nB1 ILE 9 HA 0.02 0.07 0.96 -0.75 4.18 4.48 1d6nB1 ILE 9 HB 0.08 0.12 0.33 -0.04 1.89 2.39 1d6nB1 ILE 9 HG12 0.01 -0.04 -0.11 -0.04 1.49 1.31 1d6nB1 ILE 9 HG13 0.06 0.53 -0.27 -0.04 1.21 1.49 1d6nB1 ILE 9 HG23 0.13 -0.01 0.00 -0.04 0.93 1.01 1d6nB1 ILE 9 HD13 0.06 -0.04 -0.05 -0.04 0.88 0.81 1d6nB1 SER 10 H 0.01 0.13 0.04 -0.55 8.46 8.09 1d6nB1 SER 10 HA 0.02 0.10 0.33 -0.75 4.49 4.18 1d6nB1 SER 10 HB2 -0.01 -0.05 0.11 -0.04 3.95 3.96 1d6nB1 SER 10 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 1d6nB1 ASP 11 H 0.01 0.15 0.14 -0.55 8.40 8.15 1d6nB1 ASP 11 HA 0.04 0.11 0.37 -0.75 4.63 4.40 1d6nB1 ASP 11 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 1d6nB1 ASP 11 HB3 0.02 0.04 0.17 -0.04 2.70 2.89 1d6nB1 ASP 12 H 0.01 -0.16 -1.14 -0.55 8.40 6.55 1d6nB1 ASP 12 HA -0.00 0.31 1.00 -0.75 4.63 5.19 1d6nB1 ASP 12 HB2 -0.02 -0.04 -0.07 -0.04 2.71 2.54 1d6nB1 ASP 12 HB3 -0.02 0.03 -0.02 -0.04 2.70 2.65 1d6nB1 GLU 13 H -0.03 0.06 -0.03 -0.55 8.60 8.05 1d6nB1 GLU 13 HA -0.13 0.01 0.34 -0.75 4.29 3.76 1d6nB1 GLU 13 HB2 -0.08 -0.05 0.15 -0.04 2.09 2.07 1d6nB1 GLU 13 HB3 -0.15 0.07 0.12 -0.04 1.99 1.98 1d6nB1 GLU 13 HG2 -0.22 0.05 0.04 -0.04 2.34 2.17 1d6nB1 GLU 13 HG3 -0.39 -0.11 -0.08 -0.04 2.34 1.71 1d6nB1 PRO 14 HA -0.12 0.06 0.38 -0.51 4.44 4.24 1d6nB1 PRO 14 HB2 -0.13 -0.01 -0.03 -0.04 2.28 2.08 1d6nB1 PRO 14 HB3 -0.09 -0.02 0.14 -0.04 2.02 2.01 1d6nB1 PRO 14 HG2 -0.25 0.12 0.07 -0.04 2.03 1.93 1d6nB1 PRO 14 HG3 -0.12 -0.02 0.07 -0.04 2.03 1.92 1d6nB1 PRO 14 HD2 -0.17 -0.00 0.18 -0.04 3.68 3.64 1d6nB1 PRO 14 HD3 -0.10 0.10 0.12 -0.04 3.65 3.73 1d6nB1 GLY 15 H -0.46 -0.03 -0.45 -0.55 8.43 6.95 1d6nB1 GLY 15 HA2 -0.71 0.03 0.30 -0.51 4.01 3.13 1d6nB1 GLY 15 HA3 -0.43 0.16 0.77 -0.51 4.01 4.00 1d6nB1 TYR 16 H -0.03 0.41 0.20 -0.55 8.29 8.32 1d6nB1 TYR 16 HA -0.03 0.12 0.61 -0.75 4.56 4.51 1d6nB1 TYR 16 HB2 0.16 -0.08 -0.10 -0.04 3.06 3.00 1d6nB1 TYR 16 HB3 0.05 -0.06 0.08 -0.04 2.98 3.02 1d6nB1 TYR 16 HD2 -0.02 -0.03 -0.12 -0.04 7.15 6.94 1d6nB1 TYR 16 HE2 -0.05 0.03 -0.03 -0.04 6.85 6.76 1d6nB1 ASP 17 H 0.10 0.13 0.14 -0.55 8.40 8.22 1d6nB1 ASP 17 HA 0.07 0.22 0.59 -0.75 4.63 4.75 1d6nB1 ASP 17 HB2 0.00 0.03 0.12 -0.04 2.71 2.82 1d6nB1 ASP 17 HB3 0.01 -0.15 -0.01 -0.04 2.70 2.51 1d6nB1 LEU 18 H 0.09 0.33 0.15 -0.55 8.37 8.39 1d6nB1 LEU 18 HA 0.20 0.05 0.53 -0.75 4.35 4.38 1d6nB1 LEU 18 HB2 0.11 0.10 0.04 -0.04 1.64 1.85 1d6nB1 LEU 18 HB3 0.16 -0.03 0.12 -0.04 1.64 1.85 1d6nB1 LEU 18 HG 0.12 0.18 -0.28 -0.04 1.64 1.63 1d6nB1 LEU 18 HD13 0.14 -0.03 -0.46 -0.04 0.93 0.54 1d6nB1 LEU 18 HD23 0.18 -0.07 -0.24 -0.04 0.89 0.72 1d6nB1 ASP 19 H 0.01 0.08 -0.76 -0.55 8.40 7.19 1d6nB1 ASP 19 HA 0.03 0.28 0.88 -0.75 4.63 5.06 1d6nB1 ASP 19 HB2 0.02 -0.06 -0.06 -0.04 2.71 2.57 1d6nB1 ASP 19 HB3 -0.01 0.03 0.17 -0.04 2.70 2.84 1d6nB1 LEU 20 H -0.18 0.17 -0.10 -0.55 8.37 7.72 1d6nB1 LEU 20 HA -0.28 0.20 0.75 -0.75 4.35 4.27 1d6nB1 LEU 20 HB2 -0.89 0.05 0.01 -0.04 1.64 0.77 1d6nB1 LEU 20 HB3 -0.64 0.02 0.15 -0.04 1.64 1.13 1d6nB1 LEU 20 HG -0.15 -0.14 -0.33 -0.04 1.64 0.98 1d6nB1 LEU 20 HD13 -0.10 0.06 0.07 -0.04 0.93 0.92 1d6nB1 LEU 20 HD23 -0.15 0.03 0.02 -0.04 0.89 0.75 1d6nB1 PHE 21 H -0.05 0.08 -0.11 -0.55 8.34 7.72 1d6nB1 PHE 21 HA 0.01 0.22 0.63 -0.75 4.62 4.72 1d6nB1 PHE 21 HB2 0.01 -0.01 -0.09 -0.04 3.15 3.02 1d6nB1 PHE 21 HB3 0.11 -0.13 0.08 -0.04 3.06 3.08 1d6nB1 PHE 21 HD2 -0.12 -0.00 -0.03 -0.04 7.28 7.09 1d6nB1 PHE 21 HE2 -0.22 0.03 -0.08 -0.04 7.38 7.07 1d6nB1 PHE 21 HZ -0.55 0.05 -0.07 -0.04 7.32 6.72 1d6nB1 CYS 22 H 0.38 0.10 0.02 -0.55 8.50 8.46 1d6nB1 CYS 22 HA 0.12 0.29 0.83 -0.75 4.58 5.07 1d6nB1 CYS 22 HB2 0.12 -0.07 0.13 -0.04 2.97 3.11 1d6nB1 CYS 22 HB3 0.07 0.02 0.19 -0.04 2.97 3.20 1d6nB1 ILE 23 H 0.20 0.22 -0.33 -0.55 8.25 7.78 1d6nB1 ILE 23 HA 0.11 0.00 0.43 -0.75 4.18 3.97 1d6nB1 ILE 23 HB 0.17 0.11 -0.06 -0.04 1.89 2.07 1d6nB1 ILE 23 HG12 0.17 0.13 0.06 -0.04 1.49 1.80 1d6nB1 ILE 23 HG13 0.17 -0.04 0.05 -0.04 1.21 1.34 1d6nB1 ILE 23 HG23 0.26 -0.05 -0.05 -0.04 0.93 1.05 1d6nB1 ILE 23 HD13 0.13 -0.02 -0.27 -0.04 0.88 0.69 1d6nB1 PRO 24 HA 0.14 0.12 0.63 -0.51 4.44 4.81 1d6nB1 PRO 24 HB2 0.60 -0.05 -0.07 -0.04 2.28 2.73 1d6nB1 PRO 24 HB3 0.26 0.03 0.03 -0.04 2.02 2.31 1d6nB1 PRO 24 HG2 0.04 0.04 0.02 -0.04 2.03 2.09 1d6nB1 PRO 24 HG3 0.07 0.14 0.03 -0.04 2.03 2.23 1d6nB1 PRO 24 HD2 0.00 0.05 0.13 -0.04 3.68 3.83 1d6nB1 PRO 24 HD3 0.01 0.09 0.26 -0.04 3.65 3.97 1d6nB1 ASN 25 H 0.10 0.21 0.13 -0.55 8.53 8.42 1d6nB1 ASN 25 HA 0.12 0.10 0.32 -0.75 4.76 4.56 1d6nB1 ASN 25 HB2 0.04 -0.05 0.16 -0.04 2.88 2.98 1d6nB1 ASN 25 HB3 0.06 0.03 0.04 -0.04 2.79 2.89 1d6nB1 ASN 25 HD21 0.03 0.06 0.06 -0.04 7.03 7.13 1d6nB1 ASN 25 HD22 0.01 -0.04 0.09 -0.04 7.74 7.76 1d6nB1 HIS 26 H 0.23 0.11 -0.19 -0.55 8.41 8.02 1d6nB1 HIS 26 HA 0.00 0.06 0.37 -0.75 4.63 4.31 1d6nB1 HIS 26 HB2 -0.07 0.05 0.19 -0.04 3.26 3.39 1d6nB1 HIS 26 HB3 0.01 0.01 0.11 -0.04 3.20 3.28 1d6nB1 HIS 26 HD2 0.01 0.04 0.02 -0.04 6.97 7.00 1d6nB1 HIS 26 HE1 0.22 0.01 -0.06 -0.04 7.75 7.87 1d6nB1 TYR 27 H 0.26 0.53 -0.94 -0.55 8.29 7.58 1d6nB1 TYR 27 HA 0.01 0.04 0.53 -0.75 4.56 4.38 1d6nB1 TYR 27 HB2 0.06 0.17 -0.08 -0.04 3.06 3.17 1d6nB1 TYR 27 HB3 0.08 -0.05 0.09 -0.04 2.98 3.05 1d6nB1 TYR 27 HD2 -0.45 -0.00 -0.14 -0.04 7.15 6.51 1d6nB1 TYR 27 HE2 -1.61 0.00 -0.00 -0.04 6.85 5.20 1d6nB1 ALA 28 H 0.15 0.66 0.35 -0.55 8.40 9.02 1d6nB1 ALA 28 HA 0.16 0.12 0.56 -0.75 4.34 4.42 1d6nB1 ALA 28 HB3 0.10 -0.04 0.16 -0.04 1.41 1.59 1d6nB1 GLU 29 H 0.08 0.10 0.08 -0.55 8.60 8.31 1d6nB1 GLU 29 HA 0.06 0.10 0.37 -0.75 4.29 4.07 1d6nB1 GLU 29 HB2 0.03 -0.09 0.11 -0.04 2.09 2.10 1d6nB1 GLU 29 HB3 0.02 0.05 -0.04 -0.04 1.99 1.99 1d6nB1 GLU 29 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 1d6nB1 GLU 29 HG3 0.04 -0.04 0.09 -0.04 2.34 2.39 1d6nB1 ASP 30 H 0.10 0.06 -0.23 -0.55 8.40 7.78 1d6nB1 ASP 30 HA 0.11 -0.02 0.27 -0.75 4.63 4.24 1d6nB1 ASP 30 HB2 0.51 -0.00 0.08 -0.04 2.71 3.25 1d6nB1 ASP 30 HB3 0.17 0.03 0.11 -0.04 2.70 2.97 1d6nB1 LEU 31 H 0.16 0.60 -0.91 -0.55 8.37 7.67 1d6nB1 LEU 31 HA 0.16 0.09 1.09 -0.75 4.35 4.93 1d6nB1 LEU 31 HB2 0.23 0.30 0.05 -0.04 1.64 2.17 1d6nB1 LEU 31 HB3 0.18 -0.10 -0.12 -0.04 1.64 1.57 1d6nB1 LEU 31 HG 0.45 -0.04 -0.25 -0.04 1.64 1.76 1d6nB1 LEU 31 HD13 0.25 0.01 -0.05 -0.04 0.93 1.10 1d6nB1 LEU 31 HD23 0.17 -0.01 -0.15 -0.04 0.89 0.87 1d6nB1 GLU 32 H 0.11 0.29 0.18 -0.55 8.60 8.63 1d6nB1 GLU 32 HA 0.08 0.23 1.04 -0.75 4.29 4.88 1d6nB1 GLU 32 HB2 0.07 -0.11 0.02 -0.04 2.09 2.02 1d6nB1 GLU 32 HB3 0.09 0.06 0.15 -0.04 1.99 2.24 1d6nB1 GLU 32 HG2 0.05 -0.02 0.00 -0.04 2.34 2.34 1d6nB1 GLU 32 HG3 0.06 0.05 -0.14 -0.04 2.34 2.26 1d6nB1 ARG 33 H 0.13 0.17 0.18 -0.55 8.46 8.39 1d6nB1 ARG 33 HA 0.11 0.07 0.79 -0.75 4.34 4.55 1d6nB1 ARG 33 HB2 0.08 -0.03 0.12 -0.04 1.90 2.02 1d6nB1 ARG 33 HB3 0.01 0.09 0.15 -0.04 1.80 2.01 1d6nB1 ARG 33 HG2 0.04 0.07 -0.01 -0.04 1.67 1.73 1d6nB1 ARG 33 HG3 0.06 -0.20 -0.54 -0.04 1.67 0.95 1d6nB1 ARG 33 HD2 0.01 -0.09 -0.03 -0.04 3.22 3.07 1d6nB1 ARG 33 HD3 -0.01 0.09 0.03 -0.04 3.22 3.30 1d6nB1 VAL 34 H 0.17 0.20 -0.03 -0.55 8.24 8.03 1d6nB1 VAL 34 HA 0.18 -0.04 0.25 -0.75 4.13 3.76 1d6nB1 VAL 34 HB 0.32 0.04 -0.14 -0.04 2.12 2.30 1d6nB1 VAL 34 HG13 -0.19 -0.00 -0.33 -0.04 0.97 0.41 1d6nB1 VAL 34 HG23 0.30 -0.02 -0.13 -0.04 0.95 1.07 1d6nB1 PHE 35 H 0.21 0.02 -0.16 -0.55 8.34 7.86 1d6nB1 PHE 35 HA 0.01 0.23 1.05 -0.75 4.62 5.16 1d6nB1 PHE 35 HB2 0.01 0.04 0.32 -0.04 3.15 3.48 1d6nB1 PHE 35 HB3 -0.01 0.00 0.16 -0.04 3.06 3.17 1d6nB1 PHE 35 HD2 -0.02 -0.02 -0.05 -0.04 7.28 7.15 1d6nB1 PHE 35 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.28 1d6nB1 PHE 35 HZ -0.02 0.02 -0.09 -0.04 7.32 7.19 1d6nB1 ILE 36 H 0.17 0.35 0.07 -0.55 8.25 8.29 1d6nB1 ILE 36 HA -0.07 0.31 1.03 -0.75 4.18 4.70 1d6nB1 ILE 36 HB 0.07 -0.05 0.25 -0.04 1.89 2.12 1d6nB1 ILE 36 HG12 -0.00 0.01 0.00 -0.04 1.49 1.46 1d6nB1 ILE 36 HG13 -0.20 0.09 -0.09 -0.04 1.21 0.97 1d6nB1 ILE 36 HG23 -0.26 0.00 -0.04 -0.04 0.93 0.59 1d6nB1 ILE 36 HD13 0.24 -0.06 -0.16 -0.04 0.88 0.86 1d6nB1 PRO 37 HA -0.45 -0.06 0.33 -0.51 4.44 3.75 1d6nB1 PRO 37 HB2 -0.20 -0.01 0.03 -0.04 2.28 2.05 1d6nB1 PRO 37 HB3 -0.50 0.01 0.04 -0.04 2.02 1.52 1d6nB1 PRO 37 HG2 -0.27 0.12 -0.01 -0.04 2.03 1.82 1d6nB1 PRO 37 HG3 -0.69 0.01 -0.07 -0.04 2.03 1.24 1d6nB1 PRO 37 HD2 -0.06 0.17 0.15 -0.04 3.68 3.89 1d6nB1 PRO 37 HD3 0.00 0.35 -0.40 -0.04 3.65 3.56 1d6nB1 HIS 38 H 0.62 0.08 0.09 -0.55 8.41 8.65 1d6nB1 HIS 38 HA -0.12 0.25 0.49 -0.75 4.63 4.50 1d6nB1 HIS 38 HB2 -0.19 0.00 -0.09 -0.04 3.26 2.94 1d6nB1 HIS 38 HB3 -0.02 -0.06 0.05 -0.04 3.20 3.12 1d6nB1 HIS 38 HD2 -0.04 -0.00 -0.36 -0.04 6.97 6.52 1d6nB1 HIS 38 HE1 -0.10 -0.01 -0.02 -0.04 7.75 7.58 1d6nB1 GLY 39 H 0.08 0.09 -0.14 -0.55 8.43 7.92 1d6nB1 GLY 39 HA2 -0.01 0.09 0.47 -0.51 4.01 4.05 1d6nB1 GLY 39 HA3 0.04 0.07 0.24 -0.51 4.01 3.85 1d6nB1 LEU 40 H -0.09 0.14 -0.84 -0.55 8.37 7.04 1d6nB1 LEU 40 HA -0.04 0.07 0.35 -0.75 4.35 3.98 1d6nB1 LEU 40 HB2 -0.12 -0.18 0.01 -0.04 1.64 1.31 1d6nB1 LEU 40 HB3 -0.15 0.14 -0.06 -0.04 1.64 1.53 1d6nB1 LEU 40 HG -0.09 -0.02 -0.01 -0.04 1.64 1.49 1d6nB1 LEU 40 HD13 -0.14 -0.01 0.03 -0.04 0.93 0.77 1d6nB1 LEU 40 HD23 -0.33 -0.00 -0.14 -0.04 0.89 0.37 1d6nB1 ILE 41 H -0.06 0.42 -0.03 -0.55 8.25 8.02 1d6nB1 ILE 41 HA 0.72 0.05 0.36 -0.75 4.18 4.56 1d6nB1 ILE 41 HB -0.29 0.01 0.20 -0.04 1.89 1.77 1d6nB1 ILE 41 HG12 0.64 -0.02 0.07 -0.04 1.49 2.13 1d6nB1 ILE 41 HG13 0.03 0.17 0.07 -0.04 1.21 1.45 1d6nB1 ILE 41 HG23 0.25 -0.02 -0.07 -0.04 0.93 1.05 1d6nB1 ILE 41 HD13 0.03 -0.01 0.11 -0.04 0.88 0.97 1d6nB1 MET 42 H -0.22 0.37 -0.09 -0.55 8.47 7.98 1d6nB1 MET 42 HA 0.03 -0.05 0.29 -0.75 4.52 4.04 1d6nB1 MET 42 HB2 -0.01 0.12 0.03 -0.04 2.15 2.25 1d6nB1 MET 42 HB3 0.15 -0.01 -0.02 -0.04 2.03 2.11 1d6nB1 MET 42 HG2 -0.41 -0.05 0.11 -0.04 2.63 2.24 1d6nB1 MET 42 HG3 -0.33 0.07 0.08 -0.04 2.56 2.33 1d6nB1 MET 42 HE3 0.13 0.00 -0.03 -0.04 2.10 2.16 1d6nB1 ASP 43 H 0.00 0.36 -0.37 -0.55 8.40 7.85 1d6nB1 ASP 43 HA -0.04 -0.00 0.35 -0.75 4.63 4.19 1d6nB1 ASP 43 HB2 0.03 0.18 0.12 -0.04 2.71 3.00 1d6nB1 ASP 43 HB3 0.01 -0.02 0.00 -0.04 2.70 2.66 1d6nB1 ARG 44 H 0.10 0.56 -0.07 -0.55 8.46 8.50 1d6nB1 ARG 44 HA 0.04 0.05 0.41 -0.75 4.34 4.08 1d6nB1 ARG 44 HB2 0.36 0.02 0.15 -0.04 1.90 2.39 1d6nB1 ARG 44 HB3 -0.04 0.06 0.23 -0.04 1.80 2.01 1d6nB1 ARG 44 HG2 -0.59 -0.10 0.03 -0.04 1.67 0.96 1d6nB1 ARG 44 HG3 -0.12 -0.05 -0.20 -0.04 1.67 1.26 1d6nB1 ARG 44 HD2 0.25 -0.01 0.06 -0.04 3.22 3.48 1d6nB1 ARG 44 HD3 -0.08 0.17 0.12 -0.04 3.22 3.39 1d6nB1 THR 45 H -0.09 0.36 -0.05 -0.55 8.28 7.96 1d6nB1 THR 45 HA -0.12 0.02 0.44 -0.75 4.39 3.98 1d6nB1 THR 45 HB -0.32 0.10 0.07 -0.04 4.32 4.12 1d6nB1 THR 45 HG23 -0.15 -0.01 -0.06 -0.04 1.22 0.96 1d6nB1 GLU 46 H -0.44 1.00 -0.04 -0.55 8.60 8.58 1d6nB1 GLU 46 HA -1.04 -0.06 0.24 -0.75 4.29 2.67 1d6nB1 GLU 46 HB2 -0.25 -0.04 -0.06 -0.04 2.09 1.70 1d6nB1 GLU 46 HB3 -0.14 0.22 0.17 -0.04 1.99 2.21 1d6nB1 GLU 46 HG2 -0.03 0.04 -0.02 -0.04 2.34 2.29 1d6nB1 GLU 46 HG3 0.07 -0.04 0.07 -0.04 2.34 2.40 1d6nB1 ARG 47 H -0.16 0.13 -1.24 -0.55 8.46 6.64 1d6nB1 ARG 47 HA -0.05 0.12 0.94 -0.75 4.34 4.60 1d6nB1 ARG 47 HB2 -0.03 -0.03 -0.02 -0.04 1.90 1.78 1d6nB1 ARG 47 HB3 -0.03 0.12 0.16 -0.04 1.80 2.02 1d6nB1 ARG 47 HG2 0.00 -0.04 -0.03 -0.04 1.67 1.56 1d6nB1 ARG 47 HG3 -0.00 -0.01 -0.30 -0.04 1.67 1.32 1d6nB1 ARG 47 HD2 -0.00 -0.02 0.09 -0.04 3.22 3.24 1d6nB1 ARG 47 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.20 1d6nB1 LEU 48 H -0.08 1.08 0.46 -0.55 8.37 9.29 1d6nB1 LEU 48 HA 0.01 0.02 0.38 -0.75 4.35 4.01 1d6nB1 LEU 48 HB2 -0.04 0.12 0.02 -0.04 1.64 1.70 1d6nB1 LEU 48 HB3 -0.06 -0.08 0.09 -0.04 1.64 1.54 1d6nB1 LEU 48 HG 0.02 -0.05 0.04 -0.04 1.64 1.61 1d6nB1 LEU 48 HD13 0.08 -0.00 -0.00 -0.04 0.93 0.97 1d6nB1 LEU 48 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.76 1d6nB1 ALA 49 H -0.11 0.55 -0.45 -0.55 8.40 7.85 1d6nB1 ALA 49 HA -0.10 -0.00 0.55 -0.75 4.34 4.04 1d6nB1 ALA 49 HB3 -0.05 0.02 -0.05 -0.04 1.41 1.29 1d6nB1 ARG 50 H -0.03 0.79 -0.22 -0.55 8.46 8.45 1d6nB1 ARG 50 HA -0.00 0.12 0.55 -0.75 4.34 4.25 1d6nB1 ARG 50 HB2 -0.01 0.05 0.19 -0.04 1.90 2.09 1d6nB1 ARG 50 HB3 0.00 -0.03 0.20 -0.04 1.80 1.94 1d6nB1 ARG 50 HG2 0.01 -0.03 0.09 -0.04 1.67 1.70 1d6nB1 ARG 50 HG3 0.01 0.02 0.04 -0.04 1.67 1.69 1d6nB1 ARG 50 HD2 0.01 -0.02 0.04 -0.04 3.22 3.22 1d6nB1 ARG 50 HD3 0.01 0.01 0.08 -0.04 3.22 3.27 1d6nB1 ASP 51 H -0.01 0.10 -0.89 -0.55 8.40 7.05 1d6nB1 ASP 51 HA 0.07 0.18 0.86 -0.75 4.63 4.98 1d6nB1 ASP 51 HB2 0.16 0.11 0.14 -0.04 2.71 3.08 1d6nB1 ASP 51 HB3 0.21 -0.00 0.07 -0.04 2.70 2.94 1d6nB1 VAL 52 H -0.07 0.32 0.09 -0.55 8.24 8.03 1d6nB1 VAL 52 HA -0.07 0.01 0.42 -0.75 4.13 3.74 1d6nB1 VAL 52 HB -0.19 0.12 0.15 -0.04 2.12 2.16 1d6nB1 VAL 52 HG13 -0.20 -0.00 0.12 -0.04 0.97 0.85 1d6nB1 VAL 52 HG23 -0.96 0.02 0.10 -0.04 0.95 0.07 1d6nB1 MET 53 H 0.03 -0.08 -1.70 -0.55 8.47 6.18 1d6nB1 MET 53 HA 0.02 0.19 0.71 -0.75 4.52 4.68 1d6nB1 MET 53 HB2 -0.00 0.17 -0.19 -0.04 2.15 2.09 1d6nB1 MET 53 HB3 0.01 -0.02 -0.16 -0.04 2.03 1.83 1d6nB1 MET 53 HG2 0.02 -0.08 0.04 -0.04 2.63 2.56 1d6nB1 MET 53 HG3 0.01 0.07 0.01 -0.04 2.56 2.61 1d6nB1 MET 53 HE3 0.01 -0.04 -0.05 -0.04 2.10 1.99 1d6nB1 LYS 54 H 0.05 0.36 0.06 -0.55 8.42 8.33 1d6nB1 LYS 54 HA 0.03 0.14 0.59 -0.75 4.32 4.33 1d6nB1 LYS 54 HB2 0.03 0.05 0.11 -0.04 1.87 2.03 1d6nB1 LYS 54 HB3 0.05 0.06 0.18 -0.04 1.79 2.04 1d6nB1 LYS 54 HG2 0.03 -0.01 0.05 -0.04 1.46 1.49 1d6nB1 LYS 54 HG3 0.03 0.00 -0.01 -0.04 1.46 1.44 1d6nB1 LYS 54 HD2 0.02 0.01 0.08 -0.04 1.69 1.76 1d6nB1 LYS 54 HD3 0.02 -0.03 0.06 -0.04 1.68 1.69 1d6nB1 LYS 54 HE2 0.02 -0.01 0.17 -0.04 2.99 3.14 1d6nB1 LYS 54 HE3 0.02 0.06 0.18 -0.04 2.99 3.21 1d6nB1 GLU 55 H 0.07 0.02 -0.18 -0.55 8.60 7.96 1d6nB1 GLU 55 HA 0.05 0.24 0.89 -0.75 4.29 4.72 1d6nB1 GLU 55 HB2 0.10 -0.07 0.05 -0.04 2.09 2.14 1d6nB1 GLU 55 HB3 0.06 0.03 0.00 -0.04 1.99 2.05 1d6nB1 GLU 55 HG2 0.06 0.05 -0.17 -0.04 2.34 2.24 1d6nB1 GLU 55 HG3 0.11 0.04 -0.02 -0.04 2.34 2.44 1d6nB1 MET 56 H 0.07 0.05 -0.10 -0.55 8.47 7.94 1d6nB1 MET 56 HA 0.08 0.10 0.29 -0.75 4.52 4.23 1d6nB1 MET 56 HB2 0.04 0.11 -0.08 -0.04 2.15 2.18 1d6nB1 MET 56 HB3 0.04 0.08 -0.02 -0.04 2.03 2.09 1d6nB1 MET 56 HG2 0.04 0.01 -0.10 -0.04 2.63 2.54 1d6nB1 MET 56 HG3 0.08 -0.08 -0.08 -0.04 2.56 2.44 1d6nB1 MET 56 HE3 0.02 0.01 -0.25 -0.04 2.10 1.84 1d6nB1 GLY 57 H 0.05 -0.03 -0.74 -0.55 8.43 7.16 1d6nB1 GLY 57 HA2 0.03 0.06 0.33 -0.51 4.01 3.92 1d6nB1 GLY 57 HA3 0.03 0.13 0.27 -0.51 4.01 3.92 1d6nB1 GLY 58 H 0.01 0.10 -0.17 -0.55 8.43 7.82 1d6nB1 GLY 58 HA2 -0.04 0.08 0.40 -0.51 4.01 3.94 1d6nB1 GLY 58 HA3 -0.09 -0.07 0.35 -0.51 4.01 3.68 1d6nB1 HIS 59 H 0.04 0.80 -0.09 -0.55 8.41 8.62 1d6nB1 HIS 59 HA -0.22 -0.03 0.57 -0.75 4.63 4.19 1d6nB1 HIS 59 HB2 -0.03 0.11 -0.26 -0.04 3.26 3.04 1d6nB1 HIS 59 HB3 -0.07 -0.03 -0.19 -0.04 3.20 2.86 1d6nB1 HIS 59 HD2 -0.24 -0.08 0.08 -0.04 6.97 6.68 1d6nB1 HIS 59 HE1 -0.03 -0.06 -0.03 -0.04 7.75 7.59 1d6nB1 HIS 60 H -0.56 0.07 0.11 -0.55 8.41 7.48 1d6nB1 HIS 60 HA 0.05 0.16 0.50 -0.75 4.63 4.58 1d6nB1 HIS 60 HB2 0.06 -0.03 0.20 -0.04 3.26 3.44 1d6nB1 HIS 60 HB3 0.04 0.01 0.07 -0.04 3.20 3.29 1d6nB1 HIS 60 HD2 0.05 0.02 0.07 -0.04 6.97 7.07 1d6nB1 HIS 60 HE1 -0.00 -0.00 -0.00 -0.04 7.75 7.70 1d6nB1 ILE 61 H 0.11 0.33 0.38 -0.55 8.25 8.52 1d6nB1 ILE 61 HA 0.07 0.14 0.83 -0.75 4.18 4.46 1d6nB1 ILE 61 HB 0.05 -0.01 0.07 -0.04 1.89 1.95 1d6nB1 ILE 61 HG12 0.07 0.38 0.16 -0.04 1.49 2.07 1d6nB1 ILE 61 HG13 0.04 -0.08 -0.03 -0.04 1.21 1.10 1d6nB1 ILE 61 HG23 0.03 -0.04 -0.12 -0.04 0.93 0.76 1d6nB1 ILE 61 HD13 0.07 -0.03 -0.26 -0.04 0.88 0.62 1d6nB1 VAL 62 H 0.04 0.57 0.38 -0.55 8.24 8.68 1d6nB1 VAL 62 HA 0.06 0.21 1.09 -0.75 4.13 4.73 1d6nB1 VAL 62 HB 0.04 0.06 0.03 -0.04 2.12 2.21 1d6nB1 VAL 62 HG13 0.05 0.00 -0.26 -0.04 0.97 0.73 1d6nB1 VAL 62 HG23 0.06 -0.00 -0.14 -0.04 0.95 0.83 1d6nB1 ALA 63 H 0.07 0.41 0.19 -0.55 8.40 8.52 1d6nB1 ALA 63 HA 0.02 0.18 0.86 -0.75 4.34 4.64 1d6nB1 ALA 63 HB3 0.08 -0.02 -0.01 -0.04 1.41 1.42 1d6nB1 LEU 64 H -0.04 0.46 0.22 -0.55 8.37 8.46 1d6nB1 LEU 64 HA -0.05 0.11 0.66 -0.75 4.35 4.32 1d6nB1 LEU 64 HB2 0.02 0.07 -0.24 -0.04 1.64 1.44 1d6nB1 LEU 64 HB3 -0.02 0.06 -0.02 -0.04 1.64 1.62 1d6nB1 LEU 64 HG -0.05 -0.02 -0.41 -0.04 1.64 1.12 1d6nB1 LEU 64 HD13 0.05 -0.02 -0.18 -0.04 0.93 0.74 1d6nB1 LEU 64 HD23 -0.00 -0.00 -0.18 -0.04 0.89 0.66 1d6nB1 CYS 65 H -0.34 0.23 0.04 -0.55 8.50 7.88 1d6nB1 CYS 65 HA -0.37 0.22 1.11 -0.75 4.58 4.79 1d6nB1 CYS 65 HB2 -1.87 0.03 -0.06 -0.04 2.97 1.03 1d6nB1 CYS 65 HB3 -1.51 0.01 0.12 -0.04 2.97 1.55 1d6nB1 VAL 66 H -0.15 0.38 0.25 -0.55 8.24 8.16 1d6nB1 VAL 66 HA -0.06 0.12 0.57 -0.75 4.13 4.01 1d6nB1 VAL 66 HB -0.05 -0.04 0.25 -0.04 2.12 2.25 1d6nB1 VAL 66 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.82 1d6nB1 VAL 66 HG23 -0.04 -0.00 0.00 -0.04 0.95 0.87 1d6nB1 LEU 67 H -0.02 0.47 0.38 -0.55 8.37 8.66 1d6nB1 LEU 67 HA 0.00 -0.00 0.81 -0.75 4.35 4.41 1d6nB1 LEU 67 HB2 0.03 0.18 0.05 -0.04 1.64 1.86 1d6nB1 LEU 67 HB3 0.03 0.01 0.17 -0.04 1.64 1.81 1d6nB1 LEU 67 HG 0.08 -0.16 0.12 -0.04 1.64 1.64 1d6nB1 LEU 67 HD13 0.12 0.03 -0.02 -0.04 0.93 1.02 1d6nB1 LEU 67 HD23 0.05 -0.11 0.11 -0.04 0.89 0.90 1d6nB1 ALA 68 H 0.03 0.06 0.16 -0.55 8.40 8.11 1d6nB1 ALA 68 HA 0.01 -0.01 0.30 -0.75 4.34 3.89 1d6nB1 ALA 68 HB3 -0.02 0.09 0.10 -0.04 1.41 1.54 1d6nB1 GLY 69 H 0.05 -0.11 -0.17 -0.55 8.43 7.66 1d6nB1 GLY 69 HA2 0.14 -0.08 0.32 -0.51 4.01 3.88 1d6nB1 GLY 69 HA3 0.06 0.24 0.85 -0.51 4.01 4.64 1d6nB1 GLY 70 H 0.13 -0.02 0.17 -0.55 8.43 8.17 1d6nB1 GLY 70 HA2 -0.03 0.21 0.68 -0.51 4.01 4.36 1d6nB1 GLY 70 HA3 0.01 0.24 0.37 -0.51 4.01 4.12 1d6nB1 TYR 71 H 0.32 -0.01 0.12 -0.55 8.29 8.17 1d6nB1 TYR 71 HA 0.21 0.17 0.34 -0.75 4.56 4.53 1d6nB1 TYR 71 HB2 0.06 0.10 0.04 -0.04 3.06 3.22 1d6nB1 TYR 71 HB3 0.07 -0.01 0.15 -0.04 2.98 3.15 1d6nB1 TYR 71 HD2 0.00 -0.00 -0.02 -0.04 7.15 7.09 1d6nB1 TYR 71 HE2 0.01 0.05 0.01 -0.04 6.85 6.88 1d6nB1 LYS 72 H -1.53 0.05 -0.04 -0.55 8.42 6.35 1d6nB1 LYS 72 HA -0.27 0.06 0.33 -0.75 4.32 3.69 1d6nB1 LYS 72 HB2 -0.97 -0.05 0.13 -0.04 1.87 0.94 1d6nB1 LYS 72 HB3 -0.69 -0.06 0.04 -0.04 1.79 1.04 1d6nB1 LYS 72 HG2 -0.09 0.00 -0.04 -0.04 1.46 1.29 1d6nB1 LYS 72 HG3 -0.10 0.06 -0.18 -0.04 1.46 1.20 1d6nB1 LYS 72 HD2 -0.03 -0.04 0.04 -0.04 1.69 1.62 1d6nB1 LYS 72 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 1d6nB1 LYS 72 HE2 0.13 0.04 -0.00 -0.04 2.99 3.12 1d6nB1 LYS 72 HE3 0.26 0.03 -0.01 -0.04 2.99 3.22 1d6nB1 PHE 73 H -0.39 0.14 -0.11 -0.55 8.34 7.42 1d6nB1 PHE 73 HA -0.18 -0.01 0.22 -0.75 4.62 3.89 1d6nB1 PHE 73 HB2 -0.35 0.07 0.06 -0.04 3.15 2.89 1d6nB1 PHE 73 HB3 -0.20 0.02 -0.01 -0.04 3.06 2.82 1d6nB1 PHE 73 HD2 -0.02 -0.03 -0.14 -0.04 7.28 7.05 1d6nB1 PHE 73 HE2 -0.06 -0.03 -0.05 -0.04 7.38 7.20 1d6nB1 PHE 73 HZ -0.06 0.06 -0.19 -0.04 7.32 7.09 1d6nB1 PHE 74 H 0.05 0.13 -0.91 -0.55 8.34 7.05 1d6nB1 PHE 74 HA -0.34 0.02 0.46 -0.75 4.62 4.00 1d6nB1 PHE 74 HB2 -0.10 -0.04 0.02 -0.04 3.15 3.00 1d6nB1 PHE 74 HB3 -0.11 0.22 0.27 -0.04 3.06 3.40 1d6nB1 PHE 74 HD2 -0.19 -0.06 -0.02 -0.04 7.28 6.97 1d6nB1 PHE 74 HE2 -0.66 -0.02 -0.07 -0.04 7.38 6.58 1d6nB1 PHE 74 HZ -0.71 0.00 -0.03 -0.04 7.32 6.54 1d6nB1 ALA 75 H -0.21 0.59 0.23 -0.55 8.40 8.46 1d6nB1 ALA 75 HA -0.62 0.01 0.35 -0.75 4.34 3.33 1d6nB1 ALA 75 HB3 -0.15 -0.05 0.14 -0.04 1.41 1.31 1d6nB1 ASP 76 H -0.09 0.12 -0.01 -0.55 8.40 7.88 1d6nB1 ASP 76 HA -0.10 -0.01 0.29 -0.75 4.63 4.06 1d6nB1 ASP 76 HB2 0.06 0.01 -0.01 -0.04 2.71 2.73 1d6nB1 ASP 76 HB3 0.23 0.04 -0.04 -0.04 2.70 2.88 1d6nB1 LEU 77 H -0.19 0.28 -0.20 -0.55 8.37 7.71 1d6nB1 LEU 77 HA 0.04 -0.04 0.24 -0.75 4.35 3.84 1d6nB1 LEU 77 HB2 -0.43 -0.07 0.08 -0.04 1.64 1.18 1d6nB1 LEU 77 HB3 -0.40 0.20 0.10 -0.04 1.64 1.50 1d6nB1 LEU 77 HG -0.11 0.05 -0.54 -0.04 1.64 1.00 1d6nB1 LEU 77 HD13 -0.10 -0.02 -0.03 -0.04 0.93 0.74 1d6nB1 LEU 77 HD23 -0.17 -0.01 -0.07 -0.04 0.89 0.59 1d6nB1 LEU 78 H -0.17 0.84 -0.16 -0.55 8.37 8.34 1d6nB1 LEU 78 HA -0.05 0.04 0.50 -0.75 4.35 4.08 1d6nB1 LEU 78 HB2 -0.29 0.39 0.28 -0.04 1.64 1.98 1d6nB1 LEU 78 HB3 -0.19 -0.14 -0.03 -0.04 1.64 1.24 1d6nB1 LEU 78 HG -0.03 -0.05 0.01 -0.04 1.64 1.53 1d6nB1 LEU 78 HD13 0.06 0.01 -0.04 -0.04 0.93 0.92 1d6nB1 LEU 78 HD23 -0.18 -0.02 -0.05 -0.04 0.89 0.59 1d6nB1 ASP 79 H -0.12 0.41 -0.08 -0.55 8.40 8.06 1d6nB1 ASP 79 HA -0.09 -0.01 0.48 -0.75 4.63 4.24 1d6nB1 ASP 79 HB2 -0.19 0.07 0.09 -0.04 2.71 2.63 1d6nB1 ASP 79 HB3 -0.21 -0.04 -0.02 -0.04 2.70 2.40 1d6nB1 TYR 80 H 0.06 0.63 -0.42 -0.55 8.29 8.01 1d6nB1 TYR 80 HA -0.03 0.01 0.42 -0.75 4.56 4.21 1d6nB1 TYR 80 HB2 -0.07 0.08 -0.07 -0.04 3.06 2.96 1d6nB1 TYR 80 HB3 -0.04 0.04 0.00 -0.04 2.98 2.94 1d6nB1 TYR 80 HD2 -0.04 -0.01 -0.29 -0.04 7.15 6.78 1d6nB1 TYR 80 HE2 -0.01 -0.04 -0.07 -0.04 6.85 6.69 1d6nB1 ILE 81 H 0.01 0.24 -0.71 -0.55 8.25 7.24 1d6nB1 ILE 81 HA 0.02 0.19 0.79 -0.75 4.18 4.42 1d6nB1 ILE 81 HB -0.01 0.05 0.14 -0.04 1.89 2.03 1d6nB1 ILE 81 HG12 -0.01 0.02 -0.17 -0.04 1.49 1.29 1d6nB1 ILE 81 HG13 -0.01 0.46 0.01 -0.04 1.21 1.63 1d6nB1 ILE 81 HG23 -0.00 0.01 -0.12 -0.04 0.93 0.77 1d6nB1 ILE 81 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.71 1d6nB1 LYS 82 H -0.01 0.46 0.13 -0.55 8.42 8.44 1d6nB1 LYS 82 HA -0.00 0.07 0.35 -0.75 4.32 3.98 1d6nB1 LYS 82 HB2 -0.03 0.03 0.18 -0.04 1.87 2.01 1d6nB1 LYS 82 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.73 1d6nB1 LYS 82 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 1d6nB1 LYS 82 HG3 -0.03 0.16 0.12 -0.04 1.46 1.67 1d6nB1 LYS 82 HD2 -0.06 -0.06 -0.11 -0.04 1.69 1.41 1d6nB1 LYS 82 HD3 -0.07 -0.06 0.15 -0.04 1.68 1.66 1d6nB1 LYS 82 HE2 -0.07 -0.06 0.03 -0.04 2.99 2.85 1d6nB1 LYS 82 HE3 -0.04 0.03 0.04 -0.04 2.99 2.97 1d6nB1 ALA 83 H -0.01 0.30 -0.26 -0.55 8.40 7.88 1d6nB1 ALA 83 HA -0.00 -0.02 0.38 -0.75 4.34 3.94 1d6nB1 ALA 83 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1d6nB1 LEU 84 H 0.03 0.11 -0.46 -0.55 8.37 7.51 1d6nB1 LEU 84 HA 0.02 -0.03 0.14 -0.75 4.35 3.73 1d6nB1 LEU 84 HB2 0.03 0.03 0.06 -0.04 1.64 1.71 1d6nB1 LEU 84 HB3 0.01 0.05 -0.09 -0.04 1.64 1.58 1d6nB1 LEU 84 HG 0.03 -0.08 -0.05 -0.04 1.64 1.50 1d6nB1 LEU 84 HD13 0.03 0.05 -0.07 -0.04 0.93 0.90 1d6nB1 LEU 84 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.82 1d6nB1 ASN 85 H 0.01 0.27 -1.04 -0.55 8.53 7.23 1d6nB1 ASN 85 HA 0.01 0.16 0.43 -0.75 4.76 4.60 1d6nB1 ASN 85 HB2 0.01 0.18 0.23 -0.04 2.88 3.25 1d6nB1 ASN 85 HB3 0.01 -0.16 -0.03 -0.04 2.79 2.57 1d6nB1 ASN 85 HD21 0.02 0.48 0.03 -0.04 7.03 7.52 1d6nB1 ASN 85 HD22 0.01 -0.21 -0.16 -0.04 7.74 7.34 1d6nB1 ARG 86 H 0.00 0.23 0.12 -0.55 8.46 8.27 1d6nB1 ARG 86 HA 0.00 0.04 0.44 -0.75 4.34 4.07 1d6nB1 ARG 86 HB2 0.00 -0.06 0.04 -0.04 1.90 1.84 1d6nB1 ARG 86 HB3 -0.00 -0.05 0.13 -0.04 1.80 1.85 1d6nB1 ARG 86 HG2 0.00 0.36 0.36 -0.04 1.67 2.35 1d6nB1 ARG 86 HG3 -0.00 -0.07 0.07 -0.04 1.67 1.63 1d6nB1 ARG 86 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.12 1d6nB1 ARG 86 HD3 -0.00 0.25 -0.02 -0.04 3.22 3.40 1d6nB1 ASN 87 H 0.01 0.38 0.02 -0.55 8.53 8.39 1d6nB1 ASN 87 HA 0.01 -0.02 0.27 -0.75 4.76 4.27 1d6nB1 ASN 87 HB2 0.01 0.09 -0.06 -0.04 2.88 2.89 1d6nB1 ASN 87 HB3 0.01 -0.03 0.13 -0.04 2.79 2.87 1d6nB1 ASN 87 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.93 1d6nB1 ASN 87 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 1d6nB1 SER 88 H 0.01 0.78 -0.74 -0.55 8.46 7.97 1d6nB1 SER 88 HA 0.01 -0.05 0.44 -0.75 4.49 4.13 1d6nB1 SER 88 HB2 0.01 0.21 -0.31 -0.04 3.95 3.83 1d6nB1 SER 88 HB3 0.01 -0.17 -0.00 -0.04 3.93 3.72 1d6nB1 ASP 89 H 0.01 0.06 0.14 -0.55 8.40 8.05 1d6nB1 ASP 89 HA 0.01 0.12 0.52 -0.75 4.63 4.52 1d6nB1 ASP 89 HB2 0.00 -0.03 0.12 -0.04 2.71 2.76 1d6nB1 ASP 89 HB3 0.01 -0.00 0.08 -0.04 2.70 2.74 1d6nB1 ARG 90 H 0.01 0.05 -0.06 -0.55 8.46 7.91 1d6nB1 ARG 90 HA 0.01 0.01 0.68 -0.75 4.34 4.28 1d6nB1 ARG 90 HB2 0.01 -0.12 0.09 -0.04 1.90 1.84 1d6nB1 ARG 90 HB3 0.01 0.09 0.10 -0.04 1.80 1.96 1d6nB1 ARG 90 HG2 0.00 -0.06 -0.00 -0.04 1.67 1.56 1d6nB1 ARG 90 HG3 0.01 -0.04 -0.02 -0.04 1.67 1.57 1d6nB1 ARG 90 HD2 0.01 -0.22 -0.29 -0.04 3.22 2.67 1d6nB1 ARG 90 HD3 0.01 0.10 -0.19 -0.04 3.22 3.10 1d6nB1 SER 91 H 0.01 0.05 0.19 -0.55 8.46 8.17 1d6nB1 SER 91 HA 0.01 0.12 0.33 -0.75 4.49 4.20 1d6nB1 SER 91 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 1d6nB1 SER 91 HB3 0.02 -0.09 0.10 -0.04 3.93 3.92 1d6nB1 ILE 92 H 0.02 -0.00 0.05 -0.55 8.25 7.77 1d6nB1 ILE 92 HA 0.04 0.30 0.66 -0.75 4.18 4.43 1d6nB1 ILE 92 HB 0.02 -0.11 0.05 -0.04 1.89 1.80 1d6nB1 ILE 92 HG12 0.02 0.17 -0.23 -0.04 1.49 1.41 1d6nB1 ILE 92 HG13 0.02 -0.08 -0.68 -0.04 1.21 0.42 1d6nB1 ILE 92 HG23 0.02 -0.00 0.00 -0.04 0.93 0.91 1d6nB1 ILE 92 HD13 0.01 0.00 -0.33 -0.04 0.88 0.52 1d6nB1 PRO 93 HA 0.02 -0.03 0.47 -0.51 4.44 4.40 1d6nB1 PRO 93 HB2 0.04 0.01 0.07 -0.04 2.28 2.36 1d6nB1 PRO 93 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 1d6nB1 PRO 93 HG2 0.04 0.03 0.04 -0.04 2.03 2.10 1d6nB1 PRO 93 HG3 0.02 0.00 0.08 -0.04 2.03 2.09 1d6nB1 PRO 93 HD2 0.09 0.19 0.01 -0.04 3.68 3.93 1d6nB1 PRO 93 HD3 0.04 -0.01 -0.05 -0.04 3.65 3.60 1d6nB1 MET 94 H 0.03 0.09 0.27 -0.55 8.47 8.31 1d6nB1 MET 94 HA 0.06 0.35 0.95 -0.75 4.52 5.12 1d6nB1 MET 94 HB2 0.04 -0.11 -0.04 -0.04 2.15 2.00 1d6nB1 MET 94 HB3 0.05 -0.07 -0.05 -0.04 2.03 1.93 1d6nB1 MET 94 HG2 0.05 0.06 -0.08 -0.04 2.63 2.61 1d6nB1 MET 94 HG3 0.04 0.29 -0.51 -0.04 2.56 2.35 1d6nB1 MET 94 HE3 0.01 0.01 -0.07 -0.04 2.10 2.01 1d6nB1 THR 95 H 0.06 0.55 0.33 -0.55 8.28 8.67 1d6nB1 THR 95 HA 0.05 0.02 0.91 -0.75 4.39 4.62 1d6nB1 THR 95 HB 0.04 -0.02 -0.04 -0.04 4.32 4.26 1d6nB1 THR 95 HG23 0.06 0.05 0.11 -0.04 1.22 1.39 1d6nB1 VAL 96 H 0.11 0.04 0.15 -0.55 8.24 7.98 1d6nB1 VAL 96 HA 0.19 0.07 0.40 -0.75 4.13 4.03 1d6nB1 VAL 96 HB 0.33 -0.03 0.10 -0.04 2.12 2.48 1d6nB1 VAL 96 HG13 0.64 -0.03 0.09 -0.04 0.97 1.63 1d6nB1 VAL 96 HG23 0.15 -0.00 0.09 -0.04 0.95 1.15 1d6nB1 ASP 97 H 0.38 0.25 0.30 -0.55 8.40 8.78 1d6nB1 ASP 97 HA 0.21 -0.06 0.06 -0.75 4.63 4.09 1d6nB1 ASP 97 HB2 0.09 0.31 0.20 -0.04 2.71 3.27 1d6nB1 ASP 97 HB3 0.10 -0.08 0.11 -0.04 2.70 2.79 1d6nB1 PHE 98 H 0.22 0.32 0.24 -0.55 8.34 8.57 1d6nB1 PHE 98 HA -0.12 0.12 0.80 -0.75 4.62 4.67 1d6nB1 PHE 98 HB2 0.01 -0.03 -0.04 -0.04 3.15 3.06 1d6nB1 PHE 98 HB3 -0.01 -0.08 0.11 -0.04 3.06 3.04 1d6nB1 PHE 98 HD2 0.07 -0.37 -1.05 -0.04 7.28 5.89 1d6nB1 PHE 98 HE2 0.17 -0.04 -0.02 -0.04 7.38 7.45 1d6nB1 PHE 98 HZ 0.15 0.01 -0.03 -0.04 7.32 7.41 1d6nB1 ILE 99 H 0.11 0.22 0.21 -0.55 8.25 8.23 1d6nB1 ILE 99 HA 0.04 -0.15 0.81 -0.75 4.18 4.13 1d6nB1 ILE 99 HB 0.02 0.21 -0.08 -0.04 1.89 2.00 1d6nB1 ILE 99 HG12 -0.01 -0.16 -0.68 -0.04 1.49 0.60 1d6nB1 ILE 99 HG13 0.00 0.29 0.19 -0.04 1.21 1.66 1d6nB1 ILE 99 HG23 -0.02 -0.02 -0.33 -0.04 0.93 0.52 1d6nB1 ILE 99 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 1d6nB1 ARG 100 H 0.02 0.08 -0.06 -0.55 8.46 7.95 1d6nB1 ARG 100 HA 0.01 0.01 0.65 -0.75 4.34 4.26 1d6nB1 ARG 100 HB2 0.02 0.02 -0.07 -0.04 1.90 1.82 1d6nB1 ARG 100 HB3 0.01 -0.28 -0.59 -0.04 1.80 0.90 1d6nB1 ARG 100 HG2 0.01 0.20 -1.33 -0.04 1.67 0.51 1d6nB1 ARG 100 HG3 0.00 -0.34 -0.50 -0.04 1.67 0.80 1d6nB1 ARG 100 HD2 0.01 0.01 -0.07 -0.04 3.22 3.12 1d6nB1 ARG 100 HD3 0.01 -0.00 -0.12 -0.04 3.22 3.07 1d6nB1 LEU 101 H -0.00 0.55 0.18 -0.55 8.37 8.55 1d6nB1 LEU 101 HA -0.01 -0.07 0.31 -0.75 4.35 3.83 1d6nB1 LEU 101 HB2 -0.01 0.01 -0.12 -0.04 1.64 1.48 1d6nB1 LEU 101 HB3 -0.01 0.18 -0.30 -0.04 1.64 1.46 1d6nB1 LEU 101 HG -0.00 0.06 0.00 -0.04 1.64 1.66 1d6nB1 LEU 101 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1d6nB1 LEU 101 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.71 1d6nB1 GLY 102 H 0.00 -0.18 -0.89 -0.55 8.43 6.82 1d6nB1 GLY 102 HA2 0.00 -0.04 0.21 -0.51 4.01 3.67 1d6nB1 GLY 102 HA3 0.01 0.12 0.30 -0.51 4.01 3.92 1d6nB1 SER 103 H 0.01 0.18 0.16 -0.55 8.46 8.26 1d6nB1 SER 103 HA 0.01 -0.00 0.38 -0.75 4.49 4.12 1d6nB1 SER 103 HB2 -0.23 -0.03 0.00 -0.04 3.95 3.65 1d6nB1 SER 103 HB3 -0.08 0.22 0.33 -0.04 3.93 4.36 1d6nB1 TYR 104 H 0.09 0.12 0.07 -0.55 8.29 8.02 1d6nB1 TYR 104 HA 0.03 0.07 0.39 -0.75 4.56 4.30 1d6nB1 TYR 104 HB2 0.04 0.08 0.07 -0.04 3.06 3.21 1d6nB1 TYR 104 HB3 0.03 -0.07 0.07 -0.04 2.98 2.96 1d6nB1 TYR 104 HD2 0.06 0.05 0.01 -0.04 7.15 7.22 1d6nB1 TYR 104 HE2 0.10 0.01 -0.02 -0.04 6.85 6.90 1d6nB1 CYS 105 H -0.07 0.53 -1.03 -0.55 8.50 7.39 1d6nB1 CYS 105 HA -0.14 -0.02 0.17 -0.75 4.58 3.84 1d6nB1 CYS 105 HB2 -0.02 0.04 0.17 -0.04 2.97 3.12 1d6nB1 CYS 105 HB3 -0.00 -0.07 0.16 -0.04 2.97 3.02 1d6nB1 ASN 106 HA 0.16 -0.09 0.03 -0.75 4.76 4.11 1d6nB1 ASN 106 HB2 0.18 0.05 0.20 -0.04 2.88 3.27 1d6nB1 ASN 106 HB3 0.13 -0.40 0.31 -0.04 2.79 2.79 1d6nB1 ASN 106 HD21 0.06 -0.15 0.08 -0.04 7.03 6.98 1d6nB1 ASN 106 HD22 0.11 -0.04 0.06 -0.04 7.74 7.82 1d6nB1 ASP 107 H 0.16 0.05 0.22 -0.55 8.40 8.28 1d6nB1 ASP 107 HA -0.23 0.17 0.85 -0.75 4.63 4.67 1d6nB1 ASP 107 HB2 0.28 -0.01 0.05 -0.04 2.71 2.99 1d6nB1 ASP 107 HB3 -0.14 -0.01 -0.07 -0.04 2.70 2.44 1d6nB1 GLN 108 H 0.03 0.02 0.13 -0.55 8.47 8.10 1d6nB1 GLN 108 HA -0.09 0.09 0.63 -0.75 4.36 4.24 1d6nB1 GLN 108 HB2 0.01 0.02 0.12 -0.04 2.15 2.25 1d6nB1 GLN 108 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.04 1d6nB1 GLN 108 HG2 -0.02 0.01 0.05 -0.04 2.40 2.40 1d6nB1 GLN 108 HG3 -0.05 0.03 0.07 -0.04 2.39 2.39 1d6nB1 GLN 108 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1d6nB1 GLN 108 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 1d6nB1 SER 109 H -0.04 0.06 0.14 -0.55 8.46 8.07 1d6nB1 SER 109 HA -0.03 0.05 0.12 -0.75 4.49 3.88 1d6nB1 SER 109 HB2 -0.04 -0.01 -0.04 -0.04 3.95 3.82 1d6nB1 SER 109 HB3 -0.03 0.03 0.09 -0.04 3.93 3.97 1d6nB1 THR 110 H -0.11 0.14 0.17 -0.55 8.28 7.94 1d6nB1 THR 110 HA -0.52 0.08 -0.18 -0.75 4.39 3.02 1d6nB1 THR 110 HB -0.13 -0.00 0.18 -0.04 4.32 4.32 1d6nB1 THR 110 HG23 -0.31 -0.04 -0.08 -0.04 1.22 0.74 1d6nB1 GLY 111 H -0.27 0.11 0.04 -0.55 8.43 7.76 1d6nB1 GLY 111 HA2 -0.08 0.04 0.42 -0.51 4.01 3.88 1d6nB1 GLY 111 HA3 -0.08 0.12 0.46 -0.51 4.01 4.00 1d6nB1 ASP 112 H -0.06 0.15 0.13 -0.55 8.40 8.08 1d6nB1 ASP 112 HA -0.01 0.09 0.35 -0.75 4.63 4.31 1d6nB1 ASP 112 HB2 -0.00 0.29 0.22 -0.04 2.71 3.17 1d6nB1 ASP 112 HB3 0.01 -0.07 -0.24 -0.04 2.70 2.35 1d6nB1 ILE 113 H 0.01 0.25 -0.00 -0.55 8.25 7.96 1d6nB1 ILE 113 HA 0.05 0.14 0.90 -0.75 4.18 4.52 1d6nB1 ILE 113 HB 0.00 0.05 0.13 -0.04 1.89 2.03 1d6nB1 ILE 113 HG12 -0.01 0.10 -0.23 -0.04 1.49 1.32 1d6nB1 ILE 113 HG13 0.02 -0.05 -0.37 -0.04 1.21 0.77 1d6nB1 ILE 113 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.81 1d6nB1 ILE 113 HD13 -0.01 -0.08 -0.29 -0.04 0.88 0.47 1d6nB1 LYS 114 H 0.05 0.16 -0.11 -0.55 8.42 7.97 1d6nB1 LYS 114 HA 0.02 0.17 0.83 -0.75 4.32 4.58 1d6nB1 LYS 114 HB2 0.04 -0.05 0.03 -0.04 1.87 1.86 1d6nB1 LYS 114 HB3 0.02 0.10 -0.07 -0.04 1.79 1.80 1d6nB1 LYS 114 HG2 0.02 0.06 -0.07 -0.04 1.46 1.43 1d6nB1 LYS 114 HG3 0.03 -0.13 -0.22 -0.04 1.46 1.10 1d6nB1 LYS 114 HD2 0.05 -0.01 -0.09 -0.04 1.69 1.60 1d6nB1 LYS 114 HD3 0.03 0.03 -0.06 -0.04 1.68 1.64 1d6nB1 LYS 114 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 1d6nB1 LYS 114 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.87 1d6nB1 VAL 115 H 0.01 0.19 0.09 -0.55 8.24 7.97 1d6nB1 VAL 115 HA 0.00 0.11 0.23 -0.75 4.13 3.72 1d6nB1 VAL 115 HB -0.00 0.02 0.01 -0.04 2.12 2.10 1d6nB1 VAL 115 HG13 -0.01 -0.07 -0.02 -0.04 0.97 0.83 1d6nB1 VAL 115 HG23 -0.01 0.05 -0.03 -0.04 0.95 0.92 1d6nB1 ILE 116 H 0.00 0.00 0.00 -0.55 8.25 7.71 1d6nB1 ILE 116 HA 0.01 0.21 0.59 -0.75 4.18 4.23 1d6nB1 ILE 116 HB 0.01 -0.09 0.06 -0.04 1.89 1.82 1d6nB1 ILE 116 HG12 0.01 0.01 -1.12 -0.04 1.49 0.35 1d6nB1 ILE 116 HG13 0.01 -0.03 -0.12 -0.04 1.21 1.04 1d6nB1 ILE 116 HG23 0.01 0.01 0.12 -0.04 0.93 1.02 1d6nB1 ILE 116 HD13 0.01 0.03 -0.03 -0.04 0.88 0.85 1d6nB1 GLY 117 H 0.00 0.14 0.06 -0.55 8.43 8.09 1d6nB1 GLY 117 HA2 0.01 0.07 0.32 -0.51 4.01 3.90 1d6nB1 GLY 117 HA3 0.01 0.29 0.98 -0.51 4.01 4.78 1d6nB1 GLY 118 H 0.01 0.22 0.21 -0.55 8.43 8.33 1d6nB1 GLY 118 HA2 0.02 0.14 0.47 -0.51 4.01 4.14 1d6nB1 GLY 118 HA3 0.02 -0.44 0.72 -0.51 4.01 3.80 1d6nB1 ASP 119 H 0.01 0.06 0.07 -0.55 8.40 7.99 1d6nB1 ASP 119 HA -0.01 0.25 0.54 -0.75 4.63 4.65 1d6nB1 ASP 119 HB2 -0.00 -0.01 -0.01 -0.04 2.71 2.64 1d6nB1 ASP 119 HB3 0.01 -0.05 0.04 -0.04 2.70 2.66 1d6nB1 ASP 120 H 0.03 -0.08 -0.13 -0.55 8.40 7.67 1d6nB1 ASP 120 HA 0.06 -0.05 0.42 -0.75 4.63 4.31 1d6nB1 ASP 120 HB2 0.03 0.13 0.18 -0.04 2.71 3.01 1d6nB1 ASP 120 HB3 0.03 0.03 0.10 -0.04 2.70 2.81 1d6nB1 LEU 121 H 0.17 -0.13 0.40 -0.55 8.37 8.26 1d6nB1 LEU 121 HA 0.11 0.10 0.53 -0.75 4.35 4.33 1d6nB1 LEU 121 HB2 0.10 0.08 -0.05 -0.04 1.64 1.72 1d6nB1 LEU 121 HB3 0.16 -0.01 0.07 -0.04 1.64 1.82 1d6nB1 LEU 121 HG 0.05 0.08 -0.03 -0.04 1.64 1.70 1d6nB1 LEU 121 HD13 0.01 -0.08 -0.75 -0.04 0.93 0.07 1d6nB1 LEU 121 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.73 1d6nB1 SER 122 H 0.18 -0.12 0.22 -0.55 8.46 8.20 1d6nB1 SER 122 HA -0.49 0.11 0.36 -0.75 4.49 3.71 1d6nB1 SER 122 HB2 -0.03 0.01 0.03 -0.04 3.95 3.91 1d6nB1 SER 122 HB3 -0.13 0.08 0.08 -0.04 3.93 3.92 1d6nB1 THR 123 H 0.03 -0.08 -0.37 -0.55 8.28 7.31 1d6nB1 THR 123 HA -0.02 0.11 0.41 -0.75 4.39 4.13 1d6nB1 THR 123 HB 0.01 -0.02 0.01 -0.04 4.32 4.28 1d6nB1 THR 123 HG23 0.04 -0.06 -0.07 -0.04 1.22 1.09 1d6nB1 LEU 124 H 0.06 -0.04 -0.16 -0.55 8.37 7.68 1d6nB1 LEU 124 HA 0.05 -0.00 0.20 -0.75 4.35 3.84 1d6nB1 LEU 124 HB2 0.13 0.25 0.10 -0.04 1.64 2.07 1d6nB1 LEU 124 HB3 0.10 -0.03 -0.19 -0.04 1.64 1.48 1d6nB1 LEU 124 HG 0.06 0.02 -0.05 -0.04 1.64 1.63 1d6nB1 LEU 124 HD13 0.06 -0.02 -0.00 -0.04 0.93 0.93 1d6nB1 LEU 124 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 1d6nB1 THR 125 H -0.00 0.07 -0.85 -0.55 8.28 6.95 1d6nB1 THR 125 HA 0.03 0.06 0.27 -0.75 4.39 3.99 1d6nB1 THR 125 HB -0.06 0.10 0.18 -0.04 4.32 4.50 1d6nB1 THR 125 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 1d6nB1 GLY 126 H 0.01 0.45 0.57 -0.55 8.43 8.92 1d6nB1 GLY 126 HA2 0.01 -0.05 0.39 -0.51 4.01 3.84 1d6nB1 GLY 126 HA3 0.01 0.01 0.43 -0.51 4.01 3.95 1d6nB1 LYS 127 H 0.01 -0.16 0.33 -0.55 8.42 8.05 1d6nB1 LYS 127 HA 0.02 0.10 0.52 -0.75 4.32 4.22 1d6nB1 LYS 127 HB2 0.04 0.09 -0.15 -0.04 1.87 1.80 1d6nB1 LYS 127 HB3 0.05 -0.01 0.09 -0.04 1.79 1.88 1d6nB1 LYS 127 HG2 0.07 -0.10 0.07 -0.04 1.46 1.46 1d6nB1 LYS 127 HG3 0.04 0.43 -0.78 -0.04 1.46 1.12 1d6nB1 LYS 127 HD2 0.03 -0.00 -0.17 -0.04 1.69 1.51 1d6nB1 LYS 127 HD3 0.04 0.03 -0.34 -0.04 1.68 1.37 1d6nB1 LYS 127 HE2 0.04 -0.11 -0.14 -0.04 2.99 2.74 1d6nB1 LYS 127 HE3 0.05 0.02 -0.13 -0.04 2.99 2.90 1d6nB1 ASN 128 H 0.02 0.40 0.18 -0.55 8.53 8.59 1d6nB1 ASN 128 HA -0.03 -0.01 0.78 -0.75 4.76 4.74 1d6nB1 ASN 128 HB2 0.02 0.04 0.10 -0.04 2.88 2.99 1d6nB1 ASN 128 HB3 -0.03 -0.01 -0.06 -0.04 2.79 2.65 1d6nB1 ASN 128 HD21 -0.07 -0.05 -0.01 -0.04 7.03 6.86 1d6nB1 ASN 128 HD22 0.01 0.09 0.20 -0.04 7.74 8.00 1d6nB1 VAL 129 H 0.01 0.48 0.23 -0.55 8.24 8.42 1d6nB1 VAL 129 HA 0.03 0.33 1.25 -0.75 4.13 4.98 1d6nB1 VAL 129 HB 0.03 0.14 0.14 -0.04 2.12 2.39 1d6nB1 VAL 129 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.76 1d6nB1 VAL 129 HG23 0.04 -0.02 -0.25 -0.04 0.95 0.67 1d6nB1 LEU 130 H 0.02 0.61 0.34 -0.55 8.37 8.80 1d6nB1 LEU 130 HA 0.06 0.00 0.79 -0.75 4.35 4.44 1d6nB1 LEU 130 HB2 -0.00 -0.10 0.10 -0.04 1.64 1.59 1d6nB1 LEU 130 HB3 0.00 0.01 -0.06 -0.04 1.64 1.55 1d6nB1 LEU 130 HG -0.03 0.05 -0.28 -0.04 1.64 1.34 1d6nB1 LEU 130 HD13 -0.13 -0.01 -0.03 -0.04 0.93 0.73 1d6nB1 LEU 130 HD23 0.00 0.03 0.11 -0.04 0.89 0.99 1d6nB1 ILE 131 H 0.06 0.05 -0.03 -0.55 8.25 7.78 1d6nB1 ILE 131 HA -0.02 0.28 0.81 -0.75 4.18 4.50 1d6nB1 ILE 131 HB 0.06 -0.03 -0.01 -0.04 1.89 1.87 1d6nB1 ILE 131 HG12 0.02 0.01 -0.11 -0.04 1.49 1.37 1d6nB1 ILE 131 HG13 0.00 0.01 -0.16 -0.04 1.21 1.02 1d6nB1 ILE 131 HG23 -0.00 0.01 0.02 -0.04 0.93 0.92 1d6nB1 ILE 131 HD13 0.04 0.01 -0.32 -0.04 0.88 0.57 1d6nB1 VAL 132 H -0.04 0.24 0.32 -0.55 8.24 8.21 1d6nB1 VAL 132 HA 0.11 0.34 0.73 -0.75 4.13 4.55 1d6nB1 VAL 132 HB -0.15 -0.05 0.03 -0.04 2.12 1.91 1d6nB1 VAL 132 HG13 0.19 -0.03 -0.11 -0.04 0.97 0.97 1d6nB1 VAL 132 HG23 -0.01 0.01 -0.29 -0.04 0.95 0.61 1d6nB1 GLU 133 H 0.23 0.22 0.21 -0.55 8.60 8.71 1d6nB1 GLU 133 HA 0.02 -0.14 0.63 -0.75 4.29 4.05 1d6nB1 GLU 133 HB2 0.01 0.01 -0.47 -0.04 2.09 1.60 1d6nB1 GLU 133 HB3 -0.03 0.20 -0.35 -0.04 1.99 1.76 1d6nB1 GLU 133 HG2 -0.03 -0.08 0.19 -0.04 2.34 2.38 1d6nB1 GLU 133 HG3 -0.02 0.20 0.28 -0.04 2.34 2.76 1d6nB1 ASP 134 H -0.02 0.23 0.20 -0.55 8.40 8.26 1d6nB1 ASP 134 HA -0.18 0.07 0.08 -0.75 4.63 3.85 1d6nB1 ASP 134 HB2 -0.17 0.14 0.34 -0.04 2.71 2.97 1d6nB1 ASP 134 HB3 -0.12 0.18 0.31 -0.04 2.70 3.03 1d6nB1 ILE 135 H -0.14 0.14 0.28 -0.55 8.25 7.98 1d6nB1 ILE 135 HA -0.15 0.27 0.78 -0.75 4.18 4.32 1d6nB1 ILE 135 HB -0.14 0.00 0.07 -0.04 1.89 1.78 1d6nB1 ILE 135 HG12 -0.06 -0.15 -0.20 -0.04 1.49 1.04 1d6nB1 ILE 135 HG13 -0.09 0.07 -0.17 -0.04 1.21 0.98 1d6nB1 ILE 135 HG23 -0.10 -0.03 -0.04 -0.04 0.93 0.71 1d6nB1 ILE 135 HD13 -0.12 0.00 -0.08 -0.04 0.88 0.64 1d6nB1 ILE 136 H -0.05 0.42 0.13 -0.55 8.25 8.20 1d6nB1 ILE 136 HA 0.02 0.01 0.74 -0.75 4.18 4.19 1d6nB1 ILE 136 HB -0.01 -0.00 0.26 -0.04 1.89 2.09 1d6nB1 ILE 136 HG12 -0.02 0.03 -0.61 -0.04 1.49 0.85 1d6nB1 ILE 136 HG13 0.02 0.04 -0.15 -0.04 1.21 1.09 1d6nB1 ILE 136 HG23 0.10 0.03 0.01 -0.04 0.93 1.03 1d6nB1 ILE 136 HD13 0.08 -0.00 -0.05 -0.04 0.88 0.87 1d6nB1 ASP 137 H 0.04 0.11 0.02 -0.55 8.40 8.02 1d6nB1 ASP 137 HA 0.03 0.18 0.51 -0.75 4.63 4.59 1d6nB1 ASP 137 HB2 0.09 0.12 0.12 -0.04 2.71 3.00 1d6nB1 ASP 137 HB3 0.16 -0.08 0.20 -0.04 2.70 2.93 1d6nB1 THR 138 H 0.08 0.17 0.11 -0.55 8.28 8.09 1d6nB1 THR 138 HA 0.04 0.15 0.24 -0.75 4.39 4.06 1d6nB1 THR 138 HB 0.01 0.19 -0.08 -0.04 4.32 4.40 1d6nB1 THR 138 HG23 0.01 0.01 0.07 -0.04 1.22 1.26 1d6nB1 GLY 139 H 0.08 0.04 -1.43 -0.55 8.43 6.56 1d6nB1 GLY 139 HA2 0.09 -0.04 0.15 -0.51 4.01 3.70 1d6nB1 GLY 139 HA3 0.13 0.16 0.25 -0.51 4.01 4.04 1d6nB1 LYS 140 H 0.05 -0.11 -0.91 -0.55 8.42 6.90 1d6nB1 LYS 140 HA -0.01 0.21 0.34 -0.75 4.32 4.10 1d6nB1 LYS 140 HB2 0.01 0.00 -0.03 -0.04 1.87 1.81 1d6nB1 LYS 140 HB3 0.03 -0.16 0.09 -0.04 1.79 1.71 1d6nB1 LYS 140 HG2 -0.01 -0.04 -0.18 -0.04 1.46 1.19 1d6nB1 LYS 140 HG3 -0.01 0.11 -0.05 -0.04 1.46 1.47 1d6nB1 LYS 140 HD2 -0.07 -0.17 -0.10 -0.04 1.69 1.31 1d6nB1 LYS 140 HD3 -0.04 0.04 -0.08 -0.04 1.68 1.56 1d6nB1 LYS 140 HE2 -0.03 -0.10 -0.07 -0.04 2.99 2.76 1d6nB1 LYS 140 HE3 -0.05 0.14 -0.08 -0.04 2.99 2.95 1d6nB1 THR 141 H 0.07 0.09 -0.02 -0.55 8.28 7.87 1d6nB1 THR 141 HA 0.01 0.06 0.27 -0.75 4.39 3.98 1d6nB1 THR 141 HB 0.03 0.13 -0.03 -0.04 4.32 4.41 1d6nB1 THR 141 HG23 0.12 -0.04 0.14 -0.04 1.22 1.40 1d6nB1 MET 142 H 0.01 -0.02 -0.41 -0.55 8.47 7.51 1d6nB1 MET 142 HA -0.02 0.08 0.31 -0.75 4.52 4.13 1d6nB1 MET 142 HB2 0.03 -0.04 0.01 -0.04 2.15 2.11 1d6nB1 MET 142 HB3 -0.01 0.02 -0.04 -0.04 2.03 1.97 1d6nB1 MET 142 HG2 0.13 0.06 -0.09 -0.04 2.63 2.69 1d6nB1 MET 142 HG3 -0.05 0.05 -0.22 -0.04 2.56 2.31 1d6nB1 MET 142 HE3 0.07 0.03 -0.12 -0.04 2.10 2.04 1d6nB1 GLN 143 H -0.11 0.45 -0.33 -0.55 8.47 7.93 1d6nB1 GLN 143 HA -0.30 0.02 0.27 -0.75 4.36 3.60 1d6nB1 GLN 143 HB2 -0.09 0.39 0.27 -0.04 2.15 2.68 1d6nB1 GLN 143 HB3 -0.11 -0.07 -0.05 -0.04 2.02 1.75 1d6nB1 GLN 143 HG2 -0.26 -0.05 0.02 -0.04 2.40 2.07 1d6nB1 GLN 143 HG3 -0.22 0.10 0.15 -0.04 2.39 2.38 1d6nB1 GLN 143 HE21 -0.03 -0.07 -0.01 -0.04 6.97 6.83 1d6nB1 GLN 143 HE22 -0.05 0.11 0.12 -0.04 7.69 7.83 1d6nB1 THR 144 H -0.06 0.31 -0.22 -0.55 8.28 7.76 1d6nB1 THR 144 HA -0.05 0.02 0.34 -0.75 4.39 3.94 1d6nB1 THR 144 HB -0.03 0.00 -0.07 -0.04 4.32 4.18 1d6nB1 THR 144 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 1d6nB1 LEU 145 H -0.05 0.56 -0.18 -0.55 8.37 8.15 1d6nB1 LEU 145 HA -0.05 -0.06 0.31 -0.75 4.35 3.79 1d6nB1 LEU 145 HB2 -0.03 -0.08 0.06 -0.04 1.64 1.55 1d6nB1 LEU 145 HB3 -0.04 0.28 0.28 -0.04 1.64 2.12 1d6nB1 LEU 145 HG -0.03 0.06 -0.32 -0.04 1.64 1.31 1d6nB1 LEU 145 HD13 -0.03 -0.03 -0.11 -0.04 0.93 0.73 1d6nB1 LEU 145 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.73 1d6nB1 LEU 146 H -0.09 0.68 0.01 -0.55 8.37 8.42 1d6nB1 LEU 146 HA -0.04 0.05 0.31 -0.75 4.35 3.91 1d6nB1 LEU 146 HB2 -0.13 -0.07 -0.02 -0.04 1.64 1.37 1d6nB1 LEU 146 HB3 -0.18 0.03 -0.03 -0.04 1.64 1.42 1d6nB1 LEU 146 HG -0.04 0.03 -0.11 -0.04 1.64 1.48 1d6nB1 LEU 146 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 1d6nB1 LEU 146 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 1d6nB1 SER 147 H -0.09 0.95 -0.27 -0.55 8.46 8.51 1d6nB1 SER 147 HA -0.05 -0.00 0.35 -0.75 4.49 4.03 1d6nB1 SER 147 HB2 -0.07 -0.02 0.01 -0.04 3.95 3.83 1d6nB1 SER 147 HB3 -0.06 0.13 0.28 -0.04 3.93 4.24 1d6nB1 LEU 148 H -0.06 1.21 0.14 -0.55 8.37 9.11 1d6nB1 LEU 148 HA -0.08 -0.02 0.41 -0.75 4.35 3.91 1d6nB1 LEU 148 HB2 -0.07 0.09 0.09 -0.04 1.64 1.71 1d6nB1 LEU 148 HB3 -0.10 -0.14 -0.02 -0.04 1.64 1.34 1d6nB1 LEU 148 HG -0.05 0.02 0.05 -0.04 1.64 1.62 1d6nB1 LEU 148 HD13 -0.04 -0.06 -0.39 -0.04 0.93 0.40 1d6nB1 LEU 148 HD23 -0.06 -0.04 -0.01 -0.04 0.89 0.74 1d6nB1 VAL 149 H -0.06 0.51 -0.46 -0.55 8.24 7.69 1d6nB1 VAL 149 HA -0.05 -0.10 0.42 -0.75 4.13 3.65 1d6nB1 VAL 149 HB -0.03 0.05 0.26 -0.04 2.12 2.35 1d6nB1 VAL 149 HG13 0.00 -0.03 0.07 -0.04 0.97 0.97 1d6nB1 VAL 149 HG23 -0.03 0.11 -0.26 -0.04 0.95 0.72 1d6nB1 ARG 150 H -0.05 0.27 -1.01 -0.55 8.46 7.11 1d6nB1 ARG 150 HA -0.00 -0.10 0.27 -0.75 4.34 3.76 1d6nB1 ARG 150 HB2 -0.03 0.31 0.33 -0.04 1.90 2.48 1d6nB1 ARG 150 HB3 -0.01 -0.15 0.11 -0.04 1.80 1.70 1d6nB1 ARG 150 HG2 -0.01 -0.10 -0.02 -0.04 1.67 1.50 1d6nB1 ARG 150 HG3 -0.03 0.40 -1.02 -0.04 1.67 0.98 1d6nB1 ARG 150 HD2 -0.04 -0.10 -0.24 -0.04 3.22 2.80 1d6nB1 ARG 150 HD3 -0.03 -0.11 0.03 -0.04 3.22 3.08 1d6nB1 GLN 151 H 0.02 0.05 -0.18 -0.55 8.47 7.81 1d6nB1 GLN 151 HA 0.02 0.06 0.47 -0.75 4.36 4.17 1d6nB1 GLN 151 HB2 -0.03 0.21 0.26 -0.04 2.15 2.56 1d6nB1 GLN 151 HB3 -0.09 -0.05 0.01 -0.04 2.02 1.85 1d6nB1 GLN 151 HG2 0.03 -0.09 -0.04 -0.04 2.40 2.27 1d6nB1 GLN 151 HG3 0.09 0.03 -0.15 -0.04 2.39 2.32 1d6nB1 GLN 151 HE21 0.01 -0.06 0.05 -0.04 6.97 6.93 1d6nB1 GLN 151 HE22 0.03 0.05 0.11 -0.04 7.69 7.83 1d6nB1 TYR 152 H 0.06 0.13 0.03 -0.55 8.29 7.96 1d6nB1 TYR 152 HA 0.00 0.06 0.41 -0.75 4.56 4.28 1d6nB1 TYR 152 HB2 0.00 0.03 0.09 -0.04 3.06 3.15 1d6nB1 TYR 152 HB3 0.00 -0.04 0.13 -0.04 2.98 3.04 1d6nB1 TYR 152 HD2 0.00 0.09 -0.14 -0.04 7.15 7.05 1d6nB1 TYR 152 HE2 0.00 -0.16 -0.27 -0.04 6.85 6.38 1d6nB1 ASN 153 H 0.17 0.07 -0.05 -0.55 8.53 8.18 1d6nB1 ASN 153 HA 0.06 0.11 0.25 -0.75 4.76 4.42 1d6nB1 ASN 153 HB2 0.05 0.49 0.23 -0.04 2.88 3.61 1d6nB1 ASN 153 HB3 0.02 -0.13 0.07 -0.04 2.79 2.71 1d6nB1 ASN 153 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 1d6nB1 ASN 153 HD22 0.01 -0.09 -0.05 -0.04 7.74 7.57 1d6nB1 PRO 154 HA 0.02 -0.11 0.93 -0.51 4.44 4.77 1d6nB1 PRO 154 HB2 0.03 0.18 0.16 -0.04 2.28 2.60 1d6nB1 PRO 154 HB3 0.05 0.05 -0.20 -0.04 2.02 1.88 1d6nB1 PRO 154 HG2 0.02 0.06 -0.23 -0.04 2.03 1.84 1d6nB1 PRO 154 HG3 0.04 0.05 -0.09 -0.04 2.03 2.00 1d6nB1 PRO 154 HD2 0.03 0.16 0.12 -0.04 3.68 3.95 1d6nB1 PRO 154 HD3 0.06 0.02 0.03 -0.04 3.65 3.72 1d6nB1 LYS 155 H -0.00 0.11 0.44 -0.55 8.42 8.41 1d6nB1 LYS 155 HA -0.03 0.03 0.44 -0.75 4.32 4.01 1d6nB1 LYS 155 HB2 -0.05 -0.04 -0.06 -0.04 1.87 1.67 1d6nB1 LYS 155 HB3 -0.06 0.01 -0.65 -0.04 1.79 1.05 1d6nB1 LYS 155 HG2 -0.22 -0.03 -0.25 -0.04 1.46 0.93 1d6nB1 LYS 155 HG3 -0.11 0.02 -0.16 -0.04 1.46 1.17 1d6nB1 LYS 155 HD2 -0.22 -0.00 -0.05 -0.04 1.69 1.38 1d6nB1 LYS 155 HD3 -0.09 -0.01 -0.03 -0.04 1.68 1.51 1d6nB1 LYS 155 HE2 -0.11 -0.00 -0.09 -0.04 2.99 2.75 1d6nB1 LYS 155 HE3 -0.58 0.02 -0.07 -0.04 2.99 2.31 1d6nB1 MET 156 H -0.01 0.39 0.27 -0.55 8.47 8.58 1d6nB1 MET 156 HA -0.00 0.18 0.55 -0.75 4.52 4.49 1d6nB1 MET 156 HB2 -0.02 -0.13 -0.03 -0.04 2.15 1.93 1d6nB1 MET 156 HB3 0.01 -0.05 0.05 -0.04 2.03 2.00 1d6nB1 MET 156 HG2 -0.03 0.18 0.12 -0.04 2.63 2.86 1d6nB1 MET 156 HG3 -0.09 -0.08 -0.48 -0.04 2.56 1.87 1d6nB1 MET 156 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 1d6nB1 VAL 157 H 0.03 0.13 0.03 -0.55 8.24 7.88 1d6nB1 VAL 157 HA 0.04 0.41 0.73 -0.75 4.13 4.56 1d6nB1 VAL 157 HB 0.03 -0.01 0.14 -0.04 2.12 2.24 1d6nB1 VAL 157 HG13 0.04 0.04 0.00 -0.04 0.97 1.01 1d6nB1 VAL 157 HG23 0.03 -0.01 -0.26 -0.04 0.95 0.66 1d6nB1 LYS 158 H 0.09 0.25 0.15 -0.55 8.42 8.36 1d6nB1 LYS 158 HA 0.10 0.14 0.46 -0.75 4.32 4.26 1d6nB1 LYS 158 HB2 0.22 -0.00 0.17 -0.04 1.87 2.22 1d6nB1 LYS 158 HB3 0.52 -0.32 0.18 -0.04 1.79 2.13 1d6nB1 LYS 158 HG2 0.43 -0.01 0.01 -0.04 1.46 1.85 1d6nB1 LYS 158 HG3 0.13 0.08 0.02 -0.04 1.46 1.65 1d6nB1 LYS 158 HD2 0.08 -0.08 -0.07 -0.04 1.69 1.58 1d6nB1 LYS 158 HD3 0.11 0.03 -0.05 -0.04 1.68 1.73 1d6nB1 LYS 158 HE2 0.05 0.02 -0.08 -0.04 2.99 2.93 1d6nB1 LYS 158 HE3 0.12 -0.04 -0.07 -0.04 2.99 2.95 1d6nB1 VAL 159 H 0.38 0.09 -0.04 -0.55 8.24 8.12 1d6nB1 VAL 159 HA 0.14 -0.09 0.33 -0.75 4.13 3.76 1d6nB1 VAL 159 HB 0.15 0.44 0.12 -0.04 2.12 2.79 1d6nB1 VAL 159 HG13 0.07 -0.05 -0.19 -0.04 0.97 0.75 1d6nB1 VAL 159 HG23 0.19 -0.02 -0.13 -0.04 0.95 0.95 1d6nB1 ALA 160 H 0.15 0.30 0.17 -0.55 8.40 8.48 1d6nB1 ALA 160 HA 0.44 0.09 0.71 -0.75 4.34 4.83 1d6nB1 ALA 160 HB3 -0.14 0.02 0.12 -0.04 1.41 1.37 1d6nB1 SER 161 H 0.14 0.58 0.34 -0.55 8.46 8.99 1d6nB1 SER 161 HA -0.01 -0.07 0.59 -0.75 4.49 4.25 1d6nB1 SER 161 HB2 0.01 0.04 -0.29 -0.04 3.95 3.67 1d6nB1 SER 161 HB3 -0.03 -0.02 -0.14 -0.04 3.93 3.70 1d6nB1 LEU 162 H -0.83 0.78 0.40 -0.55 8.37 8.17 1d6nB1 LEU 162 HA -0.36 -0.04 0.76 -0.75 4.35 3.95 1d6nB1 LEU 162 HB2 -1.86 -0.06 0.15 -0.04 1.64 -0.16 1d6nB1 LEU 162 HB3 -0.90 0.16 0.29 -0.04 1.64 1.15 1d6nB1 LEU 162 HG -0.30 0.01 -0.11 -0.04 1.64 1.19 1d6nB1 LEU 162 HD13 -0.46 -0.04 0.08 -0.04 0.93 0.47 1d6nB1 LEU 162 HD23 0.09 -0.01 0.03 -0.04 0.89 0.96 1d6nB1 LEU 163 H -0.34 0.56 0.29 -0.55 8.37 8.33 1d6nB1 LEU 163 HA -0.10 0.21 1.05 -0.75 4.35 4.76 1d6nB1 LEU 163 HB2 -0.15 -0.10 0.10 -0.04 1.64 1.45 1d6nB1 LEU 163 HB3 -0.08 0.08 -0.01 -0.04 1.64 1.58 1d6nB1 LEU 163 HG -0.10 -0.09 -0.08 -0.04 1.64 1.34 1d6nB1 LEU 163 HD13 -0.05 0.00 -0.02 -0.04 0.93 0.82 1d6nB1 LEU 163 HD23 0.11 0.02 0.04 -0.04 0.89 1.02 1d6nB1 VAL 164 H -0.04 0.30 0.13 -0.55 8.24 8.08 1d6nB1 VAL 164 HA -0.04 0.20 0.89 -0.75 4.13 4.43 1d6nB1 VAL 164 HB -0.03 -0.06 -0.03 -0.04 2.12 1.95 1d6nB1 VAL 164 HG13 -0.03 0.00 -0.14 -0.04 0.97 0.76 1d6nB1 VAL 164 HG23 -0.06 0.02 -0.13 -0.04 0.95 0.74 1d6nB1 LYS 165 H -0.01 0.44 0.28 -0.55 8.42 8.58 1d6nB1 LYS 165 HA -0.01 0.27 1.02 -0.75 4.32 4.85 1d6nB1 LYS 165 HB2 -0.02 0.00 -0.15 -0.04 1.87 1.67 1d6nB1 LYS 165 HB3 0.01 -0.05 0.14 -0.04 1.79 1.85 1d6nB1 LYS 165 HG2 0.02 -0.17 -0.13 -0.04 1.46 1.14 1d6nB1 LYS 165 HG3 -0.01 0.18 -0.18 -0.04 1.46 1.41 1d6nB1 LYS 165 HD2 0.03 -0.15 0.01 -0.04 1.69 1.55 1d6nB1 LYS 165 HD3 0.03 0.01 0.05 -0.04 1.68 1.72 1d6nB1 LYS 165 HE2 -0.07 0.13 0.01 -0.04 2.99 3.02 1d6nB1 LYS 165 HE3 -0.05 -0.06 -0.13 -0.04 2.99 2.71 1d6nB1 ARG 166 H 0.00 0.65 0.16 -0.55 8.46 8.71 1d6nB1 ARG 166 HA 0.00 0.15 0.53 -0.75 4.34 4.27 1d6nB1 ARG 166 HB2 0.01 0.06 0.06 -0.04 1.90 1.98 1d6nB1 ARG 166 HB3 0.01 -0.07 0.15 -0.04 1.80 1.85 1d6nB1 ARG 166 HG2 0.00 -0.01 0.08 -0.04 1.67 1.71 1d6nB1 ARG 166 HG3 0.00 0.03 0.00 -0.04 1.67 1.66 1d6nB1 ARG 166 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1d6nB1 ARG 166 HD3 0.01 0.00 -0.06 -0.04 3.22 3.13 1d6nB1 THR 167 H 0.01 0.15 -1.12 -0.55 8.28 6.77 1d6nB1 THR 167 HA 0.02 0.09 0.45 -0.75 4.39 4.19 1d6nB1 THR 167 HB 0.03 0.02 0.02 -0.04 4.32 4.36 1d6nB1 THR 167 HG23 0.03 -0.03 -0.12 -0.04 1.22 1.06 1d6nB1 PRO 168 HA 0.01 0.17 0.42 -0.51 4.44 4.52 1d6nB1 PRO 168 HB2 0.00 0.05 0.03 -0.04 2.28 2.33 1d6nB1 PRO 168 HB3 0.00 0.05 0.14 -0.04 2.02 2.17 1d6nB1 PRO 168 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 1d6nB1 PRO 168 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 1d6nB1 PRO 168 HD2 0.01 0.00 0.27 -0.04 3.68 3.92 1d6nB1 PRO 168 HD3 0.01 0.21 0.28 -0.04 3.65 4.11 1d6nB1 ARG 169 H 0.01 -0.01 -0.31 -0.55 8.46 7.60 1d6nB1 ARG 169 HA -0.00 0.09 0.34 -0.75 4.34 4.02 1d6nB1 ARG 169 HB2 0.01 -0.11 -0.03 -0.04 1.90 1.73 1d6nB1 ARG 169 HB3 -0.01 0.03 0.07 -0.04 1.80 1.85 1d6nB1 ARG 169 HG2 -0.01 0.08 0.05 -0.04 1.67 1.74 1d6nB1 ARG 169 HG3 0.00 -0.05 0.06 -0.04 1.67 1.65 1d6nB1 ARG 169 HD2 0.01 -0.06 0.05 -0.04 3.22 3.17 1d6nB1 ARG 169 HD3 -0.03 -0.02 0.09 -0.04 3.22 3.22 1d6nB1 SER 170 H 0.02 0.30 -0.55 -0.55 8.46 7.67 1d6nB1 SER 170 HA 0.04 -0.01 0.36 -0.75 4.49 4.12 1d6nB1 SER 170 HB2 0.03 0.06 0.10 -0.04 3.95 4.10 1d6nB1 SER 170 HB3 0.02 0.18 0.06 -0.04 3.93 4.15 1d6nB1 VAL 171 H 0.04 0.14 0.18 -0.55 8.24 8.06 1d6nB1 VAL 171 HA 0.02 0.16 0.52 -0.75 4.13 4.08 1d6nB1 VAL 171 HB 0.04 -0.03 -0.03 -0.04 2.12 2.06 1d6nB1 VAL 171 HG13 0.01 -0.00 0.07 -0.04 0.97 1.01 1d6nB1 VAL 171 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 1d6nB1 GLY 172 H 0.05 -0.13 -0.48 -0.55 8.43 7.33 1d6nB1 GLY 172 HA2 0.02 0.03 0.11 -0.51 4.01 3.66 1d6nB1 GLY 172 HA3 0.03 0.19 0.65 -0.51 4.01 4.36 1d6nB1 TYR 173 H 0.14 -0.04 -0.03 -0.55 8.29 7.80 1d6nB1 TYR 173 HA -0.01 0.21 0.66 -0.75 4.56 4.66 1d6nB1 TYR 173 HB2 -0.01 0.02 -0.05 -0.04 3.06 2.98 1d6nB1 TYR 173 HB3 -0.01 -0.11 0.11 -0.04 2.98 2.94 1d6nB1 TYR 173 HD2 -0.01 -0.05 -0.07 -0.04 7.15 6.98 1d6nB1 TYR 173 HE2 -0.01 0.00 -0.13 -0.04 6.85 6.67 1d6nB1 LYS 174 H -0.15 0.25 0.12 -0.55 8.42 8.09 1d6nB1 LYS 174 HA -0.28 0.05 0.47 -0.75 4.32 3.81 1d6nB1 LYS 174 HB2 -0.15 0.05 0.10 -0.04 1.87 1.82 1d6nB1 LYS 174 HB3 -0.15 0.02 -0.07 -0.04 1.79 1.54 1d6nB1 LYS 174 HG2 -0.08 0.03 -0.10 -0.04 1.46 1.28 1d6nB1 LYS 174 HG3 -0.07 0.01 -0.02 -0.04 1.46 1.34 1d6nB1 LYS 174 HD2 -0.05 -0.02 -0.11 -0.04 1.69 1.46 1d6nB1 LYS 174 HD3 -0.07 0.02 -0.11 -0.04 1.68 1.49 1d6nB1 LYS 174 HE2 -0.11 0.05 -0.13 -0.04 2.99 2.76 1d6nB1 LYS 174 HE3 -0.08 -0.07 -0.41 -0.04 2.99 2.38 1d6nB1 PRO 175 HA -0.38 0.09 0.31 -0.51 4.44 3.95 1d6nB1 PRO 175 HB2 -0.11 -0.24 0.10 -0.04 2.28 1.98 1d6nB1 PRO 175 HB3 -0.06 0.19 0.08 -0.04 2.02 2.19 1d6nB1 PRO 175 HG2 -0.11 -0.01 -0.03 -0.04 2.03 1.83 1d6nB1 PRO 175 HG3 -0.25 0.03 -0.02 -0.04 2.03 1.75 1d6nB1 PRO 175 HD2 -0.20 0.05 0.03 -0.04 3.68 3.52 1d6nB1 PRO 175 HD3 -0.31 0.26 0.29 -0.04 3.65 3.85 1d6nB1 ASP 176 H -0.11 -0.04 0.17 -0.55 8.40 7.87 1d6nB1 ASP 176 HA -0.32 0.15 0.34 -0.75 4.63 4.05 1d6nB1 ASP 176 HB2 -0.28 -0.18 -0.14 -0.04 2.71 2.07 1d6nB1 ASP 176 HB3 -0.57 -0.03 0.13 -0.04 2.70 2.18 1d6nB1 PHE 177 H -0.05 -0.02 0.05 -0.55 8.34 7.76 1d6nB1 PHE 177 HA -0.03 0.17 0.60 -0.75 4.62 4.62 1d6nB1 PHE 177 HB2 0.01 -0.22 0.30 -0.04 3.15 3.20 1d6nB1 PHE 177 HB3 0.00 0.03 0.12 -0.04 3.06 3.18 1d6nB1 PHE 177 HD2 0.00 -0.07 -0.27 -0.04 7.28 6.91 1d6nB1 PHE 177 HE2 0.00 -0.11 -0.07 -0.04 7.38 7.17 1d6nB1 PHE 177 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.21 1d6nB1 VAL 178 H 0.01 0.34 0.07 -0.55 8.24 8.11 1d6nB1 VAL 178 HA -0.04 0.38 1.00 -0.75 4.13 4.72 1d6nB1 VAL 178 HB -0.04 0.08 -0.03 -0.04 2.12 2.08 1d6nB1 VAL 178 HG13 -0.04 -0.04 -0.38 -0.04 0.97 0.47 1d6nB1 VAL 178 HG23 -0.07 -0.02 -0.25 -0.04 0.95 0.57 1d6nB1 GLY 179 H -0.17 0.38 0.38 -0.55 8.43 8.48 1d6nB1 GLY 179 HA2 -0.21 0.02 0.49 -0.51 4.01 3.80 1d6nB1 GLY 179 HA3 -0.54 -0.07 0.52 -0.51 4.01 3.41 1d6nB1 PHE 180 H -0.25 0.47 0.18 -0.55 8.34 8.19 1d6nB1 PHE 180 HA 0.00 0.10 1.09 -0.75 4.62 5.06 1d6nB1 PHE 180 HB2 -0.01 -0.05 0.17 -0.04 3.15 3.21 1d6nB1 PHE 180 HB3 0.02 0.13 0.03 -0.04 3.06 3.20 1d6nB1 PHE 180 HD2 0.01 0.08 -0.08 -0.04 7.28 7.25 1d6nB1 PHE 180 HE2 0.01 -0.02 -0.00 -0.04 7.38 7.33 1d6nB1 PHE 180 HZ -0.01 0.04 -0.02 -0.04 7.32 7.29 1d6nB1 GLU 181 H 0.10 0.04 -0.13 -0.55 8.60 8.06 1d6nB1 GLU 181 HA 0.02 -0.03 0.40 -0.75 4.29 3.93 1d6nB1 GLU 181 HB2 0.01 -0.01 -0.09 -0.04 2.09 1.96 1d6nB1 GLU 181 HB3 0.04 -0.03 -0.18 -0.04 1.99 1.77 1d6nB1 GLU 181 HG2 0.02 0.10 -0.29 -0.04 2.34 2.13 1d6nB1 GLU 181 HG3 0.00 -0.01 -0.14 -0.04 2.34 2.15 1d6nB1 ILE 182 H 0.01 0.26 0.25 -0.55 8.25 8.23 1d6nB1 ILE 182 HA 0.05 0.26 0.93 -0.75 4.18 4.66 1d6nB1 ILE 182 HB -0.03 0.02 0.15 -0.04 1.89 1.98 1d6nB1 ILE 182 HG12 -0.02 0.29 0.21 -0.04 1.49 1.93 1d6nB1 ILE 182 HG13 -0.05 -0.02 -0.11 -0.04 1.21 0.99 1d6nB1 ILE 182 HG23 0.07 0.10 -0.27 -0.04 0.93 0.79 1d6nB1 ILE 182 HD13 -0.11 -0.04 -0.04 -0.04 0.88 0.64 1d6nB1 PRO 183 HA 0.01 0.08 0.70 -0.51 4.44 4.73 1d6nB1 PRO 183 HB2 0.04 0.03 -0.11 -0.04 2.28 2.20 1d6nB1 PRO 183 HB3 0.03 -0.04 0.05 -0.04 2.02 2.02 1d6nB1 PRO 183 HG2 0.09 0.15 -0.13 -0.04 2.03 2.10 1d6nB1 PRO 183 HG3 0.05 0.08 -0.21 -0.04 2.03 1.91 1d6nB1 PRO 183 HD2 0.07 0.06 0.13 -0.04 3.68 3.89 1d6nB1 PRO 183 HD3 0.09 0.24 0.21 -0.04 3.65 4.15 1d6nB1 ASP 184 H 0.01 0.16 0.05 -0.55 8.40 8.09 1d6nB1 ASP 184 HA 0.02 0.02 0.40 -0.75 4.63 4.31 1d6nB1 ASP 184 HB2 0.02 0.01 0.11 -0.04 2.71 2.80 1d6nB1 ASP 184 HB3 0.02 0.02 0.24 -0.04 2.70 2.95 1d6nB1 LYS 185 H -0.01 0.40 0.37 -0.55 8.42 8.62 1d6nB1 LYS 185 HA 0.05 0.13 0.65 -0.75 4.32 4.40 1d6nB1 LYS 185 HB2 -0.12 0.07 -0.16 -0.04 1.87 1.63 1d6nB1 LYS 185 HB3 -0.06 -0.07 0.06 -0.04 1.79 1.68 1d6nB1 LYS 185 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 1d6nB1 LYS 185 HG3 0.02 0.02 -0.53 -0.04 1.46 0.93 1d6nB1 LYS 185 HD2 0.05 -0.02 -0.06 -0.04 1.69 1.63 1d6nB1 LYS 185 HD3 0.08 0.01 -0.07 -0.04 1.68 1.66 1d6nB1 LYS 185 HE2 -0.04 0.00 -0.15 -0.04 2.99 2.76 1d6nB1 LYS 185 HE3 0.34 0.07 -0.12 -0.04 2.99 3.24 1d6nB1 PHE 186 H 0.08 0.20 0.14 -0.55 8.34 8.22 1d6nB1 PHE 186 HA -0.10 0.18 1.10 -0.75 4.62 5.05 1d6nB1 PHE 186 HB2 -0.09 -0.04 0.07 -0.04 3.15 3.05 1d6nB1 PHE 186 HB3 -0.17 -0.05 0.07 -0.04 3.06 2.87 1d6nB1 PHE 186 HD2 -0.16 -0.04 -0.10 -0.04 7.28 6.94 1d6nB1 PHE 186 HE2 0.08 -0.05 -0.02 -0.04 7.38 7.35 1d6nB1 PHE 186 HZ 0.12 0.36 0.26 -0.04 7.32 8.01 1d6nB1 VAL 187 H -0.39 0.18 0.14 -0.55 8.24 7.62 1d6nB1 VAL 187 HA -0.18 0.29 0.82 -0.75 4.13 4.31 1d6nB1 VAL 187 HB -0.16 0.02 -0.04 -0.04 2.12 1.90 1d6nB1 VAL 187 HG13 -0.36 -0.00 -0.24 -0.04 0.97 0.32 1d6nB1 VAL 187 HG23 -0.21 -0.00 -0.12 -0.04 0.95 0.58 1d6nB1 VAL 188 H -0.09 0.29 0.23 -0.55 8.24 8.12 1d6nB1 VAL 188 HA -0.10 0.13 0.53 -0.75 4.13 3.93 1d6nB1 VAL 188 HB -0.07 -0.07 0.24 -0.04 2.12 2.18 1d6nB1 VAL 188 HG13 -0.43 -0.02 -0.35 -0.04 0.97 0.13 1d6nB1 VAL 188 HG23 -0.37 0.01 -0.11 -0.04 0.95 0.44 1d6nB1 GLY 189 H 0.16 0.23 0.33 -0.55 8.43 8.60 1d6nB1 GLY 189 HA2 0.13 0.30 0.59 -0.51 4.01 4.52 1d6nB1 GLY 189 HA3 0.12 0.03 0.33 -0.51 4.01 3.97 1d6nB1 TYR 190 H 0.13 0.03 0.02 -0.55 8.29 7.92 1d6nB1 TYR 190 HA -0.01 -0.07 0.31 -0.75 4.56 4.04 1d6nB1 TYR 190 HB2 0.07 0.02 -0.02 -0.04 3.06 3.09 1d6nB1 TYR 190 HB3 0.04 0.37 0.30 -0.04 2.98 3.65 1d6nB1 TYR 190 HD2 0.06 0.03 0.04 -0.04 7.15 7.24 1d6nB1 TYR 190 HE2 0.10 0.00 -0.04 -0.04 6.85 6.86 1d6nB1 ALA 191 H -0.24 0.07 0.01 -0.55 8.40 7.69 1d6nB1 ALA 191 HA -0.22 -0.05 0.15 -0.75 4.34 3.47 1d6nB1 ALA 191 HB3 -0.43 -0.01 0.00 -0.04 1.41 0.93 1d6nB1 LEU 192 H -0.03 0.01 -1.05 -0.55 8.37 6.76 1d6nB1 LEU 192 HA -0.07 0.11 0.13 -0.75 4.35 3.77 1d6nB1 LEU 192 HB2 -0.02 0.16 -0.32 -0.04 1.64 1.42 1d6nB1 LEU 192 HB3 -0.10 0.06 -0.09 -0.04 1.64 1.47 1d6nB1 LEU 192 HG -0.06 -0.00 -0.09 -0.04 1.64 1.44 1d6nB1 LEU 192 HD13 -0.14 -0.03 0.08 -0.04 0.93 0.80 1d6nB1 LEU 192 HD23 -0.11 0.92 0.01 -0.04 0.89 1.68 1d6nB1 ASP 193 H 0.02 0.19 -0.00 -0.55 8.40 8.06 1d6nB1 ASP 193 HA 0.19 0.24 0.74 -0.75 4.63 5.04 1d6nB1 ASP 193 HB2 0.12 -0.04 -0.08 -0.04 2.71 2.68 1d6nB1 ASP 193 HB3 0.09 -0.08 -0.01 -0.04 2.70 2.66 1d6nB1 TYR 194 H 0.36 0.49 0.13 -0.55 8.29 8.72 1d6nB1 TYR 194 HA 0.13 0.20 0.81 -0.75 4.56 4.95 1d6nB1 TYR 194 HB2 0.05 0.07 -0.10 -0.04 3.06 3.04 1d6nB1 TYR 194 HB3 0.29 -0.06 0.13 -0.04 2.98 3.30 1d6nB1 TYR 194 HD2 0.33 -0.03 0.00 -0.04 7.15 7.42 1d6nB1 TYR 194 HE2 0.20 -0.01 0.05 -0.04 6.85 7.05 1d6nB1 ASN 195 H 0.04 0.21 -0.02 -0.55 8.53 8.23 1d6nB1 ASN 195 HA -0.01 0.02 0.32 -0.75 4.76 4.33 1d6nB1 ASN 195 HB2 -0.04 0.01 0.05 -0.04 2.88 2.86 1d6nB1 ASN 195 HB3 -0.18 0.03 -0.08 -0.04 2.79 2.52 1d6nB1 ASN 195 HD21 0.18 -0.00 -0.07 -0.04 7.03 7.09 1d6nB1 ASN 195 HD22 0.04 -0.03 -0.04 -0.04 7.74 7.67 1d6nB1 GLU 196 H 0.00 0.04 -0.07 -0.55 8.60 8.02 1d6nB1 GLU 196 HA -0.10 -0.06 0.24 -0.75 4.29 3.63 1d6nB1 GLU 196 HB2 -0.17 0.13 -0.48 -0.04 2.09 1.54 1d6nB1 GLU 196 HB3 -0.49 0.04 0.21 -0.04 1.99 1.70 1d6nB1 GLU 196 HG2 -0.14 0.04 0.02 -0.04 2.34 2.21 1d6nB1 GLU 196 HG3 -0.14 -0.05 0.07 -0.04 2.34 2.18 1d6nB1 TYR 197 H 0.15 0.13 -0.44 -0.55 8.29 7.58 1d6nB1 TYR 197 HA -0.05 0.14 0.99 -0.75 4.56 4.88 1d6nB1 TYR 197 HB2 0.04 0.28 0.03 -0.04 3.06 3.37 1d6nB1 TYR 197 HB3 -0.49 -0.07 0.02 -0.04 2.98 2.40 1d6nB1 TYR 197 HD2 -0.33 0.06 0.03 -0.04 7.15 6.87 1d6nB1 TYR 197 HE2 -0.05 -0.01 0.02 -0.04 6.85 6.76 1d6nB1 PHE 198 H 0.17 0.19 0.18 -0.55 8.34 8.32 1d6nB1 PHE 198 HA -0.15 0.04 0.35 -0.75 4.62 4.10 1d6nB1 PHE 198 HB2 0.14 0.28 0.47 -0.04 3.15 4.01 1d6nB1 PHE 198 HB3 0.04 -0.06 0.34 -0.04 3.06 3.34 1d6nB1 PHE 198 HD2 0.17 0.01 -0.25 -0.04 7.28 7.17 1d6nB1 PHE 198 HE2 0.29 0.08 -0.08 -0.04 7.38 7.63 1d6nB1 PHE 198 HZ 0.37 0.01 -0.04 -0.04 7.32 7.62 1d6nB1 ARG 199 H 0.07 0.16 -0.01 -0.55 8.46 8.12 1d6nB1 ARG 199 HA 0.10 0.10 0.62 -0.75 4.34 4.41 1d6nB1 ARG 199 HB2 0.07 0.09 -0.07 -0.04 1.90 1.95 1d6nB1 ARG 199 HB3 0.15 -0.01 0.03 -0.04 1.80 1.92 1d6nB1 ARG 199 HG2 0.11 0.01 -0.41 -0.04 1.67 1.34 1d6nB1 ARG 199 HG3 0.05 -0.01 -0.31 -0.04 1.67 1.36 1d6nB1 ARG 199 HD2 -0.02 0.08 -0.24 -0.04 3.22 3.00 1d6nB1 ARG 199 HD3 0.03 0.05 -0.09 -0.04 3.22 3.17 1d6nB1 ASP 200 H -0.08 0.01 -0.08 -0.55 8.40 7.69 1d6nB1 ASP 200 HA -0.00 0.24 0.77 -0.75 4.63 4.88 1d6nB1 ASP 200 HB2 -0.00 0.05 0.13 -0.04 2.71 2.85 1d6nB1 ASP 200 HB3 0.03 0.08 0.06 -0.04 2.70 2.83 1d6nB1 LEU 201 H -0.09 0.12 -0.47 -0.55 8.37 7.38 1d6nB1 LEU 201 HA -0.18 0.18 0.76 -0.75 4.35 4.35 1d6nB1 LEU 201 HB2 -0.43 0.04 0.01 -0.04 1.64 1.22 1d6nB1 LEU 201 HB3 -0.04 -0.01 0.11 -0.04 1.64 1.66 1d6nB1 LEU 201 HG 0.03 -0.19 -0.18 -0.04 1.64 1.25 1d6nB1 LEU 201 HD13 0.14 0.02 -0.02 -0.04 0.93 1.03 1d6nB1 LEU 201 HD23 0.17 0.01 -0.18 -0.04 0.89 0.85 1d6nB1 ASN 202 H -0.23 0.24 -0.02 -0.55 8.53 7.98 1d6nB1 ASN 202 HA 0.06 0.09 0.37 -0.75 4.76 4.53 1d6nB1 ASN 202 HB2 -0.46 -0.03 0.01 -0.04 2.88 2.37 1d6nB1 ASN 202 HB3 -0.05 0.01 0.09 -0.04 2.79 2.80 1d6nB1 ASN 202 HD21 -0.21 0.06 -0.02 -0.04 7.03 6.81 1d6nB1 ASN 202 HD22 -0.35 -0.01 -0.00 -0.04 7.74 7.33 1d6nB1 HIS 203 H -0.13 0.03 -0.36 -0.55 8.41 7.40 1d6nB1 HIS 203 HA -0.03 0.22 0.69 -0.75 4.63 4.76 1d6nB1 HIS 203 HB2 -0.00 0.02 0.04 -0.04 3.26 3.28 1d6nB1 HIS 203 HB3 -0.09 0.01 -0.19 -0.04 3.20 2.90 1d6nB1 HIS 203 HD2 0.01 0.05 -0.11 -0.04 6.97 6.87 1d6nB1 HIS 203 HE1 -0.13 0.05 0.01 -0.04 7.75 7.63 1d6nB1 VAL 204 H 0.12 0.34 0.09 -0.55 8.24 8.23 1d6nB1 VAL 204 HA 0.08 0.69 0.54 -0.75 4.13 4.69 1d6nB1 VAL 204 HB 0.10 -0.22 0.32 -0.04 2.12 2.28 1d6nB1 VAL 204 HG13 0.00 0.04 0.05 -0.04 0.97 1.01 1d6nB1 VAL 204 HG23 0.18 0.09 0.15 -0.04 0.95 1.33 1d6nB1 CYS 205 H 0.10 0.29 0.40 -0.55 8.50 8.74 1d6nB1 CYS 205 HA 0.23 0.12 0.82 -0.75 4.58 4.99 1d6nB1 CYS 205 HB2 0.15 -0.00 -0.06 -0.04 2.97 3.02 1d6nB1 CYS 205 HB3 0.17 0.03 -0.15 -0.04 2.97 2.99 1d6nB1 VAL 206 H 0.21 0.33 0.19 -0.55 8.24 8.42 1d6nB1 VAL 206 HA -0.07 0.32 0.91 -0.75 4.13 4.53 1d6nB1 VAL 206 HB 0.16 -0.11 0.22 -0.04 2.12 2.35 1d6nB1 VAL 206 HG13 0.03 0.07 -0.03 -0.04 0.97 1.00 1d6nB1 VAL 206 HG23 -0.08 0.01 -0.03 -0.04 0.95 0.80 1d6nB1 ILE 207 H -0.09 0.33 0.20 -0.55 8.25 8.14 1d6nB1 ILE 207 HA -0.04 0.12 0.52 -0.75 4.18 4.02 1d6nB1 ILE 207 HB -0.16 -0.09 -0.00 -0.04 1.89 1.60 1d6nB1 ILE 207 HG12 -0.09 0.14 -0.02 -0.04 1.49 1.47 1d6nB1 ILE 207 HG13 -0.05 -0.05 -0.04 -0.04 1.21 1.03 1d6nB1 ILE 207 HG23 -0.59 0.02 -0.04 -0.04 0.93 0.28 1d6nB1 ILE 207 HD13 -0.17 -0.01 -0.07 -0.04 0.88 0.58 1d6nB1 SER 208 H 0.04 0.30 0.23 -0.55 8.46 8.48 1d6nB1 SER 208 HA 0.02 0.24 0.69 -0.75 4.49 4.68 1d6nB1 SER 208 HB2 0.06 0.15 -0.08 -0.04 3.95 4.04 1d6nB1 SER 208 HB3 0.04 -0.26 0.07 -0.04 3.93 3.74 1d6nB1 GLU 209 H 0.00 0.25 0.16 -0.55 8.60 8.47 1d6nB1 GLU 209 HA -0.03 0.09 0.30 -0.75 4.29 3.90 1d6nB1 GLU 209 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.07 1d6nB1 GLU 209 HB3 -0.01 0.05 0.08 -0.04 1.99 2.06 1d6nB1 GLU 209 HG2 -0.02 0.04 0.08 -0.04 2.34 2.40 1d6nB1 GLU 209 HG3 0.00 -0.01 0.12 -0.04 2.34 2.41 1d6nB1 THR 210 H 0.01 -0.12 -0.87 -0.55 8.28 6.74 1d6nB1 THR 210 HA -0.01 0.20 0.65 -0.75 4.39 4.47 1d6nB1 THR 210 HB -0.00 0.04 -0.03 -0.04 4.32 4.29 1d6nB1 THR 210 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.11 1d6nB1 GLY 211 H 0.02 -0.03 -0.02 -0.55 8.43 7.86 1d6nB1 GLY 211 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 1d6nB1 GLY 211 HA3 0.09 0.07 0.42 -0.51 4.01 4.08 1d6nB1 LYS 212 H -0.02 0.46 -0.11 -0.55 8.42 8.20 1d6nB1 LYS 212 HA 0.10 0.03 0.28 -0.75 4.32 3.98 1d6nB1 LYS 212 HB2 -0.02 0.06 -0.11 -0.04 1.87 1.76 1d6nB1 LYS 212 HB3 0.03 0.01 -0.06 -0.04 1.79 1.72 1d6nB1 LYS 212 HG2 -0.31 -0.01 -0.06 -0.04 1.46 1.03 1d6nB1 LYS 212 HG3 -0.10 0.06 -0.21 -0.04 1.46 1.17 1d6nB1 LYS 212 HD2 -0.14 0.01 -0.09 -0.04 1.69 1.43 1d6nB1 LYS 212 HD3 -0.27 0.01 -0.08 -0.04 1.68 1.29 1d6nB1 LYS 212 HE2 -0.06 0.02 -0.52 -0.04 2.99 2.39 1d6nB1 LYS 212 HE3 -0.06 -0.06 -0.13 -0.04 2.99 2.69 1d6nB1 ALA 213 H 0.00 0.14 -0.79 -0.55 8.40 7.21 1d6nB1 ALA 213 HA 0.02 -0.01 0.18 -0.75 4.34 3.78 1d6nB1 ALA 213 HB3 -0.02 0.06 0.08 -0.04 1.41 1.50 1d6nB1 LYS 214 H -0.13 1.00 -0.38 -0.55 8.42 8.35 1d6nB1 LYS 214 HA -0.21 0.08 0.75 -0.75 4.32 4.18 1d6nB1 LYS 214 HB2 -0.32 -0.06 0.07 -0.04 1.87 1.52 1d6nB1 LYS 214 HB3 -0.88 0.05 0.13 -0.04 1.79 1.05 1d6nB1 LYS 214 HG2 -0.94 0.01 -0.15 -0.04 1.46 0.34 1d6nB1 LYS 214 HG3 -0.34 -0.02 0.07 -0.04 1.46 1.12 1d6nB1 LYS 214 HD2 -0.29 -0.06 -0.00 -0.04 1.69 1.29 1d6nB1 LYS 214 HD3 -0.89 -0.01 -0.02 -0.04 1.68 0.72 1d6nB1 LYS 214 HE2 -0.15 0.02 -0.01 -0.04 2.99 2.81 1d6nB1 LYS 214 HE3 -0.14 -0.01 0.01 -0.04 2.99 2.81 1d6nB1 TYR 215 H -0.07 0.34 -0.02 -0.55 8.29 7.98 1d6nB1 TYR 215 HA -0.01 0.11 0.78 -0.75 4.56 4.69 1d6nB1 TYR 215 HB2 0.28 -0.01 0.21 -0.04 3.06 3.49 1d6nB1 TYR 215 HB3 0.05 0.05 0.07 -0.04 2.98 3.12 1d6nB1 TYR 215 HD2 -0.06 0.04 -0.06 -0.04 7.15 7.03 1d6nB1 TYR 215 HE2 -0.29 -0.03 -0.03 -0.04 6.85 6.46 1d6nB1 LYS 216 H 0.05 0.24 -0.09 -0.55 8.42 8.06 1d6nB1 LYS 216 HA 0.04 0.15 1.01 -0.75 4.32 4.77 1d6nB1 LYS 216 HB2 0.06 0.09 -0.24 -0.04 1.87 1.75 1d6nB1 LYS 216 HB3 0.03 -0.00 0.01 -0.04 1.79 1.78 1d6nB1 LYS 216 HG2 0.06 -0.01 -0.04 -0.04 1.46 1.44 1d6nB1 LYS 216 HG3 0.04 -0.03 -0.09 -0.04 1.46 1.33 1d6nB1 LYS 216 HD2 0.02 -0.03 -0.23 -0.04 1.69 1.41 1d6nB1 LYS 216 HD3 0.03 0.06 -0.55 -0.04 1.68 1.17 1d6nB1 LYS 216 HE2 0.02 -0.05 -0.08 -0.04 2.99 2.84 1d6nB1 LYS 216 HE3 0.02 0.00 -0.06 -0.04 2.99 2.92 1d6nB1 ALA 217 H -0.00 0.31 0.03 -0.55 8.40 8.18 1d6nB1 ALA 217 HA 0.02 0.18 0.46 -0.75 4.34 4.24 1d6nB1 ALA 217 HB3 0.01 0.03 -0.08 -0.04 1.41 1.33