============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 10 1.000 25.844 16.319 4.164 -99.200 -91.000 HIS 18 0.900 26.987 21.116 -0.737 -99.200 -91.000 HIS 26 0.900 23.709 19.202 -9.147 -99.200 -91.000 TRP 33 1.040 27.230 8.863 -6.380 -99.200 -91.000 TRP6 33 1.020 27.105 7.322 -4.590 -99.200 -91.000 PHE 36 1.000 36.030 11.357 0.128 -99.200 -91.000 TYR 46 0.840 26.418 23.897 -8.229 -99.200 -91.000 TYR 48 0.840 30.937 22.617 -9.321 -99.200 -91.000 TRP 59 1.040 36.841 18.250 -4.093 -99.200 -91.000 TRP6 59 1.020 37.769 19.815 -2.583 -99.200 -91.000 TYR 67 0.840 36.118 23.457 0.232 -99.200 -91.000 TYR 74 0.840 42.107 23.524 -0.658 -99.200 -91.000 PHE 82 1.000 29.961 25.696 7.029 -99.200 -91.000 TYR 97 0.840 27.282 11.197 6.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i55B1 GLY 1 HA2 0.02 -0.08 0.06 -0.51 4.01 3.50 1i55B1 GLY 1 HA3 0.03 0.07 -0.08 -0.51 4.01 3.51 1i55B1 ASP 2 H 0.02 0.09 0.05 -0.55 8.40 8.02 1i55B1 ASP 2 HA 0.02 0.21 0.83 -0.75 4.63 4.94 1i55B1 ASP 2 HB2 0.01 0.10 0.09 -0.04 2.71 2.87 1i55B1 ASP 2 HB3 0.01 -0.09 0.20 -0.04 2.70 2.78 1i55B1 VAL 3 H 0.03 0.33 0.13 -0.55 8.24 8.18 1i55B1 VAL 3 HA 0.11 0.11 0.24 -0.75 4.13 3.83 1i55B1 VAL 3 HB 0.05 -0.02 0.09 -0.04 2.12 2.19 1i55B1 VAL 3 HG13 0.17 0.01 -0.08 -0.04 0.97 1.03 1i55B1 VAL 3 HG23 0.02 0.06 -0.05 -0.04 0.95 0.94 1i55B1 ALA 4 H 0.02 0.12 -0.13 -0.55 8.40 7.87 1i55B1 ALA 4 HA -0.02 0.12 0.40 -0.75 4.34 4.09 1i55B1 ALA 4 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 1i55B1 LYS 5 H 0.00 0.11 -0.24 -0.55 8.42 7.74 1i55B1 LYS 5 HA -0.02 0.09 0.47 -0.75 4.32 4.11 1i55B1 LYS 5 HB2 0.01 0.06 0.11 -0.04 1.87 2.00 1i55B1 LYS 5 HB3 0.00 0.01 0.01 -0.04 1.79 1.77 1i55B1 LYS 5 HG2 -0.00 0.04 0.01 -0.04 1.46 1.47 1i55B1 LYS 5 HG3 0.00 -0.05 0.01 -0.04 1.46 1.38 1i55B1 LYS 5 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1i55B1 LYS 5 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 1i55B1 LYS 5 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1i55B1 LYS 5 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1i55B1 GLY 6 H 0.01 0.48 -0.25 -0.55 8.43 8.13 1i55B1 GLY 6 HA2 0.04 -0.02 0.17 -0.51 4.01 3.68 1i55B1 GLY 6 HA3 0.09 0.26 0.07 -0.51 4.01 3.92 1i55B1 LYS 7 H -0.21 0.47 -0.24 -0.55 8.42 7.89 1i55B1 LYS 7 HA -1.44 0.01 0.36 -0.75 4.32 2.49 1i55B1 LYS 7 HB2 -0.53 0.05 0.11 -0.04 1.87 1.46 1i55B1 LYS 7 HB3 -0.23 0.16 0.17 -0.04 1.79 1.84 1i55B1 LYS 7 HG2 -0.25 -0.04 -0.20 -0.04 1.46 0.93 1i55B1 LYS 7 HG3 -0.52 -0.02 0.01 -0.04 1.46 0.90 1i55B1 LYS 7 HD2 -0.05 -0.00 -0.01 -0.04 1.69 1.59 1i55B1 LYS 7 HD3 -0.08 0.02 -0.02 -0.04 1.68 1.55 1i55B1 LYS 7 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.85 1i55B1 LYS 7 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1i55B1 LYS 8 H -0.12 0.37 -0.15 -0.55 8.42 7.97 1i55B1 LYS 8 HA -0.05 0.04 0.39 -0.75 4.32 3.94 1i55B1 LYS 8 HB2 -0.04 0.04 0.13 -0.04 1.87 1.96 1i55B1 LYS 8 HB3 -0.03 0.07 0.08 -0.04 1.79 1.87 1i55B1 LYS 8 HG2 -0.02 -0.01 -0.05 -0.04 1.46 1.34 1i55B1 LYS 8 HG3 -0.02 -0.00 0.05 -0.04 1.46 1.45 1i55B1 LYS 8 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 1i55B1 LYS 8 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1i55B1 LYS 8 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1i55B1 LYS 8 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 1i55B1 THR 9 H -0.03 0.41 -0.27 -0.55 8.28 7.84 1i55B1 THR 9 HA 0.00 0.02 0.39 -0.75 4.39 4.05 1i55B1 THR 9 HB 0.04 0.15 0.16 -0.04 4.32 4.63 1i55B1 THR 9 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.11 1i55B1 PHE 10 H 0.07 0.59 -0.11 -0.55 8.34 8.34 1i55B1 PHE 10 HA -0.02 -0.02 0.40 -0.75 4.62 4.23 1i55B1 PHE 10 HB2 0.09 0.04 0.08 -0.04 3.15 3.31 1i55B1 PHE 10 HB3 -0.15 0.14 0.15 -0.04 3.06 3.16 1i55B1 PHE 10 HD2 0.07 0.04 -0.18 -0.04 7.28 7.16 1i55B1 PHE 10 HE2 0.02 0.05 -0.16 -0.04 7.38 7.25 1i55B1 PHE 10 HZ 0.09 0.00 -0.52 -0.04 7.32 6.85 1i55B1 VAL 11 H 0.08 0.66 -0.03 -0.55 8.24 8.39 1i55B1 VAL 11 HA 0.06 -0.01 0.44 -0.75 4.13 3.86 1i55B1 VAL 11 HB 0.00 0.08 0.15 -0.04 2.12 2.30 1i55B1 VAL 11 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 1i55B1 VAL 11 HG23 0.07 0.04 0.04 -0.04 0.95 1.06 1i55B1 GLN 12 H -0.03 0.45 -0.27 -0.55 8.47 8.07 1i55B1 GLN 12 HA -0.03 0.09 0.54 -0.75 4.36 4.20 1i55B1 GLN 12 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.17 1i55B1 GLN 12 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 1i55B1 GLN 12 HG2 0.00 0.02 -0.20 -0.04 2.40 2.18 1i55B1 GLN 12 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.37 1i55B1 GLN 12 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1i55B1 GLN 12 HE22 0.02 0.02 -0.05 -0.04 7.69 7.64 1i55B1 LYS 13 H -0.10 0.54 0.07 -0.55 8.42 8.38 1i55B1 LYS 13 HA -0.04 0.22 1.03 -0.75 4.32 4.78 1i55B1 LYS 13 HB2 -0.05 0.06 0.06 -0.04 1.87 1.90 1i55B1 LYS 13 HB3 0.06 -0.05 0.06 -0.04 1.79 1.82 1i55B1 LYS 13 HG2 0.10 0.03 -0.07 -0.04 1.46 1.48 1i55B1 LYS 13 HG3 0.03 -0.05 -0.18 -0.04 1.46 1.21 1i55B1 LYS 13 HD2 0.08 -0.02 -0.01 -0.04 1.69 1.69 1i55B1 LYS 13 HD3 0.23 -0.01 -0.03 -0.04 1.68 1.82 1i55B1 LYS 13 HE2 0.06 0.03 -0.02 -0.04 2.99 3.02 1i55B1 LYS 13 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1i55B1 CYS 14 H -0.40 0.54 0.20 -0.55 8.50 8.30 1i55B1 CYS 14 HA -0.39 0.22 1.03 -0.75 4.58 4.68 1i55B1 CYS 14 HB2 -1.93 0.04 0.03 -0.04 2.97 1.08 1i55B1 CYS 14 HB3 -0.55 -0.02 -0.01 -0.04 2.97 2.35 1i55B1 ALA 15 H -0.50 0.54 0.17 -0.55 8.40 8.06 1i55B1 ALA 15 HA -0.15 0.21 0.41 -0.75 4.34 4.05 1i55B1 ALA 15 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 1i55B1 GLN 16 H -0.13 0.12 -0.48 -0.55 8.47 7.44 1i55B1 GLN 16 HA -0.04 0.09 0.45 -0.75 4.36 4.11 1i55B1 GLN 16 HB2 -0.04 -0.01 0.08 -0.04 2.15 2.13 1i55B1 GLN 16 HB3 -0.04 0.02 0.03 -0.04 2.02 1.98 1i55B1 GLN 16 HG2 -0.09 0.02 -0.20 -0.04 2.40 2.09 1i55B1 GLN 16 HG3 -0.04 -0.01 -0.08 -0.04 2.39 2.22 1i55B1 GLN 16 HE21 -0.02 0.05 0.04 -0.04 6.97 7.00 1i55B1 GLN 16 HE22 0.00 -0.06 -0.01 -0.04 7.69 7.58 1i55B1 CYS 17 H -0.13 0.42 -0.21 -0.55 8.50 8.04 1i55B1 CYS 17 HA -0.12 0.09 1.00 -0.75 4.58 4.80 1i55B1 CYS 17 HB2 -0.25 0.09 0.01 -0.04 2.97 2.78 1i55B1 CYS 17 HB3 -0.31 -0.11 0.09 -0.04 2.97 2.60 1i55B1 HIS 18 H -0.03 0.26 0.05 -0.55 8.41 8.14 1i55B1 HIS 18 HA 0.04 0.24 0.81 -0.75 4.63 4.96 1i55B1 HIS 18 HB2 -0.01 -0.05 -0.19 -0.04 3.26 2.97 1i55B1 HIS 18 HB3 0.19 0.02 -0.13 -0.04 3.20 3.24 1i55B1 HIS 18 HD2 -0.18 0.00 -0.10 -0.04 6.97 6.65 1i55B1 HIS 18 HE1 -0.10 -0.05 -0.04 -0.04 7.75 7.52 1i55B1 THR 19 H 0.24 0.35 0.15 -0.55 8.28 8.48 1i55B1 THR 19 HA 0.24 0.12 0.77 -0.75 4.39 4.77 1i55B1 THR 19 HB 0.08 -0.12 0.07 -0.04 4.32 4.30 1i55B1 THR 19 HG23 0.07 -0.00 -0.15 -0.04 1.22 1.10 1i55B1 VAL 20 H 0.09 0.09 0.14 -0.55 8.24 8.01 1i55B1 VAL 20 HA 0.08 0.10 1.04 -0.75 4.13 4.60 1i55B1 VAL 20 HB -0.15 0.10 -0.16 -0.04 2.12 1.86 1i55B1 VAL 20 HG13 -0.47 -0.00 -0.19 -0.04 0.97 0.27 1i55B1 VAL 20 HG23 -0.19 -0.00 -0.04 -0.04 0.95 0.68 1i55B1 GLU 21 H 0.04 -0.07 0.09 -0.55 8.60 8.12 1i55B1 GLU 21 HA 0.02 0.14 0.41 -0.75 4.29 4.11 1i55B1 GLU 21 HB2 -0.09 0.08 0.07 -0.04 2.09 2.11 1i55B1 GLU 21 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.04 1i55B1 GLU 21 HG2 0.00 -0.13 0.01 -0.04 2.34 2.19 1i55B1 GLU 21 HG3 -0.07 -0.00 -0.42 -0.04 2.34 1.81 1i55B1 ASN 22 H -0.51 0.13 0.17 -0.55 8.53 7.76 1i55B1 ASN 22 HA -1.16 0.06 0.51 -0.75 4.76 3.41 1i55B1 ASN 22 HB2 -2.61 0.03 0.13 -0.04 2.88 0.39 1i55B1 ASN 22 HB3 -0.83 -0.01 0.15 -0.04 2.79 2.05 1i55B1 ASN 22 HD21 -0.31 0.01 -0.02 -0.04 7.03 6.67 1i55B1 ASN 22 HD22 -0.68 -0.01 0.00 -0.04 7.74 7.02 1i55B1 GLY 23 H -0.27 0.18 0.19 -0.55 8.43 7.98 1i55B1 GLY 23 HA2 -0.13 0.03 0.30 -0.51 4.01 3.70 1i55B1 GLY 23 HA3 -0.17 0.09 0.50 -0.51 4.01 3.92 1i55B1 GLY 24 H -0.09 0.39 -0.34 -0.55 8.43 7.84 1i55B1 GLY 24 HA2 -0.04 0.00 0.32 -0.51 4.01 3.78 1i55B1 GLY 24 HA3 -0.01 -0.04 0.16 -0.51 4.01 3.61 1i55B1 LYS 25 H -0.02 0.04 0.11 -0.55 8.42 7.99 1i55B1 LYS 25 HA -0.16 0.14 0.57 -0.75 4.32 4.12 1i55B1 LYS 25 HB2 -0.02 0.06 0.09 -0.04 1.87 1.96 1i55B1 LYS 25 HB3 -0.03 -0.01 0.08 -0.04 1.79 1.79 1i55B1 LYS 25 HG2 0.01 -0.12 0.00 -0.04 1.46 1.31 1i55B1 LYS 25 HG3 0.02 0.10 -0.43 -0.04 1.46 1.11 1i55B1 LYS 25 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1i55B1 LYS 25 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 1i55B1 LYS 25 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1i55B1 LYS 25 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.89 1i55B1 HIS 26 H -0.08 0.12 0.15 -0.55 8.41 8.05 1i55B1 HIS 26 HA 0.04 0.04 0.58 -0.75 4.63 4.53 1i55B1 HIS 26 HB2 0.11 -0.02 0.10 -0.04 3.26 3.41 1i55B1 HIS 26 HB3 0.25 0.13 -0.04 -0.04 3.20 3.49 1i55B1 HIS 26 HD2 0.10 0.06 -0.11 -0.04 6.97 6.98 1i55B1 HIS 26 HE1 0.11 0.03 -0.05 -0.04 7.75 7.80 1i55B1 LYS 27 H 0.07 0.61 0.10 -0.55 8.42 8.65 1i55B1 LYS 27 HA 0.05 0.12 0.69 -0.75 4.32 4.43 1i55B1 LYS 27 HB2 -0.04 0.18 -0.08 -0.04 1.87 1.88 1i55B1 LYS 27 HB3 -0.01 -0.08 0.13 -0.04 1.79 1.79 1i55B1 LYS 27 HG2 0.02 -0.02 -0.17 -0.04 1.46 1.25 1i55B1 LYS 27 HG3 0.04 0.02 -0.58 -0.04 1.46 0.89 1i55B1 LYS 27 HD2 0.04 -0.07 -0.25 -0.04 1.69 1.37 1i55B1 LYS 27 HD3 0.03 -0.06 -0.52 -0.04 1.68 1.08 1i55B1 LYS 27 HE2 0.01 0.26 -0.14 -0.04 2.99 3.08 1i55B1 LYS 27 HE3 -0.02 0.03 -0.32 -0.04 2.99 2.63 1i55B1 VAL 28 H -0.04 0.15 0.20 -0.55 8.24 8.00 1i55B1 VAL 28 HA 0.02 0.03 0.45 -0.75 4.13 3.88 1i55B1 VAL 28 HB -0.09 -0.02 0.23 -0.04 2.12 2.20 1i55B1 VAL 28 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1i55B1 VAL 28 HG23 -0.01 -0.00 0.12 -0.04 0.95 1.01 1i55B1 GLY 29 H -0.23 0.42 0.02 -0.55 8.43 8.08 1i55B1 GLY 29 HA2 -0.23 0.12 0.76 -0.51 4.01 4.15 1i55B1 GLY 29 HA3 -0.69 -0.02 0.22 -0.51 4.01 3.01 1i55B1 PRO 30 HA -0.30 0.03 0.47 -0.51 4.44 4.13 1i55B1 PRO 30 HB2 -0.15 0.17 -0.01 -0.04 2.28 2.25 1i55B1 PRO 30 HB3 -1.39 -0.01 0.04 -0.04 2.02 0.62 1i55B1 PRO 30 HG2 -0.00 0.04 -0.05 -0.04 2.03 1.98 1i55B1 PRO 30 HG3 -0.16 -0.05 0.01 -0.04 2.03 1.79 1i55B1 PRO 30 HD2 -0.03 0.05 0.15 -0.04 3.68 3.81 1i55B1 PRO 30 HD3 -1.09 0.13 0.13 -0.04 3.65 2.77 1i55B1 ASN 31 H 0.68 0.09 0.08 -0.55 8.53 8.83 1i55B1 ASN 31 HA 0.18 0.06 0.54 -0.75 4.76 4.79 1i55B1 ASN 31 HB2 0.01 0.15 -0.31 -0.04 2.88 2.69 1i55B1 ASN 31 HB3 0.10 -0.04 0.02 -0.04 2.79 2.84 1i55B1 ASN 31 HD21 0.11 0.33 -0.25 -0.04 7.03 7.17 1i55B1 ASN 31 HD22 0.08 -0.08 -0.24 -0.04 7.74 7.46 1i55B1 LEU 32 H 0.15 0.57 0.33 -0.55 8.37 8.87 1i55B1 LEU 32 HA 0.07 0.22 0.78 -0.75 4.35 4.67 1i55B1 LEU 32 HB2 0.02 -0.02 0.08 -0.04 1.64 1.67 1i55B1 LEU 32 HB3 -0.06 -0.10 0.12 -0.04 1.64 1.56 1i55B1 LEU 32 HG -0.00 0.15 -0.09 -0.04 1.64 1.66 1i55B1 LEU 32 HD13 -0.17 -0.03 -0.11 -0.04 0.93 0.57 1i55B1 LEU 32 HD23 -0.20 0.00 -0.16 -0.04 0.89 0.50 1i55B1 TRP 33 H 0.29 0.07 -0.20 -0.55 7.97 7.58 1i55B1 TRP 33 HA -0.01 0.04 0.50 -0.75 4.62 4.39 1i55B1 TRP 33 HB2 -0.01 0.18 -0.12 -0.04 3.23 3.23 1i55B1 TRP 33 HB3 0.01 -0.06 0.06 -0.04 3.23 3.21 1i55B1 TRP 33 HD1 0.02 -0.01 -0.15 -0.04 7.22 7.04 1i55B1 TRP 33 HE1 0.00 -0.00 -0.04 -0.04 10.20 10.12 1i55B1 TRP 33 HE3 -0.06 0.33 0.05 -0.04 7.59 7.87 1i55B1 TRP 33 HZ2 -0.02 0.03 -0.02 -0.04 7.44 7.39 1i55B1 TRP 33 HZ3 -0.07 0.06 -0.18 -0.04 7.13 6.89 1i55B1 TRP 33 HH2 -0.04 0.04 -0.06 -0.04 7.19 7.08 1i55B1 GLY 34 H -0.85 0.58 0.40 -0.55 8.43 8.02 1i55B1 GLY 34 HA2 -0.51 0.05 0.37 -0.51 4.01 3.41 1i55B1 GLY 34 HA3 -0.24 0.06 0.57 -0.51 4.01 3.90 1i55B1 LEU 35 H -0.10 0.28 -0.02 -0.55 8.37 7.99 1i55B1 LEU 35 HA 0.02 0.04 0.17 -0.75 4.35 3.83 1i55B1 LEU 35 HB2 -0.07 0.29 0.13 -0.04 1.64 1.95 1i55B1 LEU 35 HB3 0.02 -0.12 0.07 -0.04 1.64 1.56 1i55B1 LEU 35 HG -0.37 -0.07 -0.29 -0.04 1.64 0.87 1i55B1 LEU 35 HD13 -0.39 0.00 -0.03 -0.04 0.93 0.47 1i55B1 LEU 35 HD23 -0.42 -0.02 -0.09 -0.04 0.89 0.31 1i55B1 PHE 36 H 0.32 0.04 -0.14 -0.55 8.34 8.00 1i55B1 PHE 36 HA 0.05 0.15 0.45 -0.75 4.62 4.52 1i55B1 PHE 36 HB2 -0.12 0.03 0.03 -0.04 3.15 3.05 1i55B1 PHE 36 HB3 -0.04 -0.01 -0.03 -0.04 3.06 2.94 1i55B1 PHE 36 HD2 -0.08 -0.03 -0.03 -0.04 7.28 7.10 1i55B1 PHE 36 HE2 -0.08 -0.07 -0.26 -0.04 7.38 6.93 1i55B1 PHE 36 HZ -0.06 0.09 -0.08 -0.04 7.32 7.23 1i55B1 GLY 37 H 0.09 0.62 0.33 -0.55 8.43 8.92 1i55B1 GLY 37 HA2 0.04 -0.08 0.33 -0.51 4.01 3.79 1i55B1 GLY 37 HA3 0.05 0.07 0.54 -0.51 4.01 4.15 1i55B1 ARG 38 H 0.06 0.33 -0.28 -0.55 8.46 8.02 1i55B1 ARG 38 HA -0.00 0.09 0.85 -0.75 4.34 4.52 1i55B1 ARG 38 HB2 0.03 0.14 -0.11 -0.04 1.90 1.93 1i55B1 ARG 38 HB3 0.09 0.08 0.00 -0.04 1.80 1.93 1i55B1 ARG 38 HG2 0.02 0.07 -0.03 -0.04 1.67 1.69 1i55B1 ARG 38 HG3 0.02 -0.07 0.04 -0.04 1.67 1.62 1i55B1 ARG 38 HD2 0.06 -0.03 -0.10 -0.04 3.22 3.11 1i55B1 ARG 38 HD3 0.05 0.06 -0.07 -0.04 3.22 3.22 1i55B1 LYS 39 H -0.05 0.10 0.11 -0.55 8.42 8.03 1i55B1 LYS 39 HA -0.24 0.16 0.54 -0.75 4.32 4.02 1i55B1 LYS 39 HB2 -0.10 0.01 0.01 -0.04 1.87 1.75 1i55B1 LYS 39 HB3 -0.16 0.04 0.04 -0.04 1.79 1.66 1i55B1 LYS 39 HG2 -0.12 -0.01 -0.15 -0.04 1.46 1.14 1i55B1 LYS 39 HG3 -0.07 -0.05 0.03 -0.04 1.46 1.34 1i55B1 LYS 39 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.57 1i55B1 LYS 39 HD3 -0.09 0.05 -0.03 -0.04 1.68 1.57 1i55B1 LYS 39 HE2 -0.08 0.01 -0.07 -0.04 2.99 2.81 1i55B1 LYS 39 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.84 1i55B1 THR 40 H -0.41 0.26 0.19 -0.55 8.28 7.78 1i55B1 THR 40 HA -0.08 -0.02 0.44 -0.75 4.39 3.97 1i55B1 THR 40 HB -0.15 0.00 0.09 -0.04 4.32 4.23 1i55B1 THR 40 HG23 -1.11 0.05 0.04 -0.04 1.22 0.16 1i55B1 GLY 41 H -0.05 0.06 0.12 -0.55 8.43 8.01 1i55B1 GLY 41 HA2 -1.86 -0.05 0.27 -0.51 4.01 1.86 1i55B1 GLY 41 HA3 -0.79 0.03 0.23 -0.51 4.01 2.97 1i55B1 GLN 42 H -0.05 0.09 -0.07 -0.55 8.47 7.90 1i55B1 GLN 42 HA -0.00 0.24 0.84 -0.75 4.36 4.68 1i55B1 GLN 42 HB2 0.03 0.11 -0.06 -0.04 2.15 2.19 1i55B1 GLN 42 HB3 0.04 -0.05 0.06 -0.04 2.02 2.02 1i55B1 GLN 42 HG2 -0.08 0.16 -0.57 -0.04 2.40 1.87 1i55B1 GLN 42 HG3 -0.03 -0.13 -0.10 -0.04 2.39 2.08 1i55B1 GLN 42 HE21 -0.03 -0.08 -0.03 -0.04 6.97 6.80 1i55B1 GLN 42 HE22 -0.08 0.16 -0.16 -0.04 7.69 7.58 1i55B1 ALA 43 H 0.31 -0.02 -0.09 -0.55 8.40 8.05 1i55B1 ALA 43 HA 0.22 0.08 0.45 -0.75 4.34 4.34 1i55B1 ALA 43 HB3 0.31 0.01 0.05 -0.04 1.41 1.74 1i55B1 GLU 44 H 0.20 0.14 0.24 -0.55 8.60 8.63 1i55B1 GLU 44 HA 0.16 0.04 0.44 -0.75 4.29 4.18 1i55B1 GLU 44 HB2 0.13 0.07 0.17 -0.04 2.09 2.42 1i55B1 GLU 44 HB3 0.15 -0.02 0.12 -0.04 1.99 2.20 1i55B1 GLU 44 HG2 0.10 -0.01 0.07 -0.04 2.34 2.45 1i55B1 GLU 44 HG3 0.09 -0.01 0.02 -0.04 2.34 2.40 1i55B1 GLY 45 H 0.13 0.15 0.15 -0.55 8.43 8.31 1i55B1 GLY 45 HA2 0.11 -0.02 0.33 -0.51 4.01 3.91 1i55B1 GLY 45 HA3 0.24 0.13 0.58 -0.51 4.01 4.44 1i55B1 TYR 46 H 0.09 0.37 -0.27 -0.55 8.29 7.93 1i55B1 TYR 46 HA -0.32 0.17 0.86 -0.75 4.56 4.52 1i55B1 TYR 46 HB2 -1.16 -0.03 -0.10 -0.04 3.06 1.73 1i55B1 TYR 46 HB3 -0.47 0.07 -0.02 -0.04 2.98 2.51 1i55B1 TYR 46 HD2 -1.13 -0.05 -0.28 -0.04 7.15 5.65 1i55B1 TYR 46 HE2 -0.30 0.07 -0.22 -0.04 6.85 6.36 1i55B1 SER 47 H -0.91 0.20 0.07 -0.55 8.46 7.27 1i55B1 SER 47 HA -0.11 0.11 0.74 -0.75 4.49 4.48 1i55B1 SER 47 HB2 -0.37 0.00 0.19 -0.04 3.95 3.73 1i55B1 SER 47 HB3 -0.15 0.03 0.04 -0.04 3.93 3.80 1i55B1 TYR 48 H 0.25 0.23 0.10 -0.55 8.29 8.31 1i55B1 TYR 48 HA 0.20 0.11 0.65 -0.75 4.56 4.76 1i55B1 TYR 48 HB2 0.09 0.08 0.03 -0.04 3.06 3.21 1i55B1 TYR 48 HB3 0.12 -0.10 0.09 -0.04 2.98 3.06 1i55B1 TYR 48 HD2 0.17 0.04 -0.00 -0.04 7.15 7.31 1i55B1 TYR 48 HE2 0.10 0.14 -0.08 -0.04 6.85 6.98 1i55B1 THR 49 H 0.25 0.02 0.18 -0.55 8.28 8.18 1i55B1 THR 49 HA 0.08 0.20 0.53 -0.75 4.39 4.45 1i55B1 THR 49 HB 0.07 0.02 0.15 -0.04 4.32 4.53 1i55B1 THR 49 HG23 0.10 0.06 0.11 -0.04 1.22 1.45 1i55B1 ASP 50 H 0.05 0.20 0.16 -0.55 8.40 8.26 1i55B1 ASP 50 HA 0.03 0.14 0.39 -0.75 4.63 4.43 1i55B1 ASP 50 HB2 0.02 -0.01 0.13 -0.04 2.71 2.80 1i55B1 ASP 50 HB3 0.01 0.06 0.02 -0.04 2.70 2.74 1i55B1 ALA 51 H 0.05 0.06 -0.23 -0.55 8.40 7.73 1i55B1 ALA 51 HA 0.00 0.12 0.25 -0.75 4.34 3.96 1i55B1 ALA 51 HB3 0.05 0.04 -0.11 -0.04 1.41 1.34 1i55B1 ASN 52 H 0.10 0.01 -0.26 -0.55 8.53 7.82 1i55B1 ASN 52 HA 0.06 0.08 0.34 -0.75 4.76 4.48 1i55B1 ASN 52 HB2 0.22 -0.12 0.12 -0.04 2.88 3.06 1i55B1 ASN 52 HB3 0.20 0.08 0.05 -0.04 2.79 3.07 1i55B1 ASN 52 HD21 0.35 0.03 0.01 -0.04 7.03 7.38 1i55B1 ASN 52 HD22 0.39 -0.06 0.05 -0.04 7.74 8.07 1i55B1 LYS 53 H 0.01 0.37 -0.25 -0.55 8.42 8.01 1i55B1 LYS 53 HA -0.17 0.14 0.28 -0.75 4.32 3.82 1i55B1 LYS 53 HB2 -0.01 0.02 0.07 -0.04 1.87 1.91 1i55B1 LYS 53 HB3 -0.06 0.00 -0.00 -0.04 1.79 1.69 1i55B1 LYS 53 HG2 -0.18 0.17 0.09 -0.04 1.46 1.49 1i55B1 LYS 53 HG3 0.02 -0.08 -0.03 -0.04 1.46 1.33 1i55B1 LYS 53 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 1i55B1 LYS 53 HD3 0.10 -0.02 0.01 -0.04 1.68 1.73 1i55B1 LYS 53 HE2 0.08 0.07 -0.31 -0.04 2.99 2.79 1i55B1 LYS 53 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 1i55B1 SER 54 H -0.04 0.53 -0.23 -0.55 8.46 8.18 1i55B1 SER 54 HA -0.07 0.08 0.52 -0.75 4.49 4.27 1i55B1 SER 54 HB2 -0.04 0.04 0.03 -0.04 3.95 3.94 1i55B1 SER 54 HB3 -0.05 -0.05 0.04 -0.04 3.93 3.82 1i55B1 LYS 55 H -0.11 0.35 -0.31 -0.55 8.42 7.79 1i55B1 LYS 55 HA -0.17 0.03 0.37 -0.75 4.32 3.80 1i55B1 LYS 55 HB2 -0.17 0.08 0.15 -0.04 1.87 1.88 1i55B1 LYS 55 HB3 -0.27 -0.05 0.13 -0.04 1.79 1.56 1i55B1 LYS 55 HG2 -0.46 -0.06 -0.02 -0.04 1.46 0.88 1i55B1 LYS 55 HG3 -0.39 -0.15 -0.14 -0.04 1.46 0.75 1i55B1 LYS 55 HD2 -0.28 0.01 0.13 -0.04 1.69 1.51 1i55B1 LYS 55 HD3 -0.34 0.11 0.09 -0.04 1.68 1.50 1i55B1 LYS 55 HE2 -1.48 -0.09 -0.01 -0.04 2.99 1.37 1i55B1 LYS 55 HE3 -0.51 -0.10 0.01 -0.04 2.99 2.35 1i55B1 GLY 56 H -0.20 0.20 -0.25 -0.55 8.43 7.64 1i55B1 GLY 56 HA2 -0.16 0.03 0.29 -0.51 4.01 3.66 1i55B1 GLY 56 HA3 -0.14 0.13 0.40 -0.51 4.01 3.88 1i55B1 ILE 57 H -0.36 0.03 -0.22 -0.55 8.25 7.15 1i55B1 ILE 57 HA -0.20 0.23 0.90 -0.75 4.18 4.36 1i55B1 ILE 57 HB -0.21 -0.05 0.06 -0.04 1.89 1.65 1i55B1 ILE 57 HG12 -0.31 0.05 -0.07 -0.04 1.49 1.12 1i55B1 ILE 57 HG13 -0.53 -0.06 -0.06 -0.04 1.21 0.52 1i55B1 ILE 57 HG23 -0.16 0.05 -0.08 -0.04 0.93 0.69 1i55B1 ILE 57 HD13 -1.01 -0.02 -0.40 -0.04 0.88 -0.59 1i55B1 VAL 58 H -0.18 0.13 0.08 -0.55 8.24 7.72 1i55B1 VAL 58 HA -0.24 0.22 0.58 -0.75 4.13 3.94 1i55B1 VAL 58 HB -0.07 -0.09 0.03 -0.04 2.12 1.95 1i55B1 VAL 58 HG13 -0.03 0.03 -0.37 -0.04 0.97 0.56 1i55B1 VAL 58 HG23 -0.09 0.02 -0.14 -0.04 0.95 0.69 1i55B1 TRP 59 H -0.13 0.78 0.16 -0.55 7.97 8.24 1i55B1 TRP 59 HA -0.15 -0.04 0.51 -0.75 4.62 4.19 1i55B1 TRP 59 HB2 -0.21 0.37 0.18 -0.04 3.23 3.53 1i55B1 TRP 59 HB3 -0.38 -0.10 -0.12 -0.04 3.23 2.59 1i55B1 TRP 59 HD1 -0.13 0.18 -0.10 -0.04 7.22 7.13 1i55B1 TRP 59 HE1 -0.15 -0.14 0.01 -0.04 10.20 9.87 1i55B1 TRP 59 HE3 -0.16 -0.13 -0.14 -0.04 7.59 7.12 1i55B1 TRP 59 HZ2 -0.45 -0.01 -0.03 -0.04 7.44 6.91 1i55B1 TRP 59 HZ3 -0.12 0.12 -0.29 -0.04 7.13 6.80 1i55B1 TRP 59 HH2 -0.77 0.03 -0.07 -0.04 7.19 6.34 1i55B1 ASN 60 H 0.12 0.16 0.24 -0.55 8.53 8.51 1i55B1 ASN 60 HA -0.07 0.15 0.47 -0.75 4.76 4.55 1i55B1 ASN 60 HB2 0.05 0.02 -0.08 -0.04 2.88 2.83 1i55B1 ASN 60 HB3 0.11 -0.14 0.16 -0.04 2.79 2.87 1i55B1 ASN 60 HD21 0.04 0.06 -0.05 -0.04 7.03 7.04 1i55B1 ASN 60 HD22 0.03 -0.01 -0.14 -0.04 7.74 7.58 1i55B1 ASN 61 H 0.21 0.22 0.12 -0.55 8.53 8.53 1i55B1 ASN 61 HA 0.16 0.10 0.34 -0.75 4.76 4.60 1i55B1 ASN 61 HB2 0.10 -0.03 0.16 -0.04 2.88 3.07 1i55B1 ASN 61 HB3 0.08 0.06 -0.02 -0.04 2.79 2.88 1i55B1 ASN 61 HD21 0.05 0.06 -0.01 -0.04 7.03 7.09 1i55B1 ASN 61 HD22 0.06 0.01 0.00 -0.04 7.74 7.77 1i55B1 ASP 62 H 0.06 0.11 -0.08 -0.55 8.40 7.94 1i55B1 ASP 62 HA 0.04 0.11 0.40 -0.75 4.63 4.42 1i55B1 ASP 62 HB2 0.04 0.02 0.09 -0.04 2.71 2.82 1i55B1 ASP 62 HB3 0.04 -0.02 0.08 -0.04 2.70 2.76 1i55B1 THR 63 H 0.07 0.08 -0.11 -0.55 8.28 7.76 1i55B1 THR 63 HA 0.01 0.11 0.44 -0.75 4.39 4.19 1i55B1 THR 63 HB 0.13 0.04 -0.02 -0.04 4.32 4.43 1i55B1 THR 63 HG23 0.04 0.01 0.03 -0.04 1.22 1.25 1i55B1 LEU 64 H 0.11 0.58 -0.10 -0.55 8.37 8.41 1i55B1 LEU 64 HA 0.04 0.04 0.44 -0.75 4.35 4.11 1i55B1 LEU 64 HB2 -0.06 0.13 0.06 -0.04 1.64 1.73 1i55B1 LEU 64 HB3 -0.11 -0.03 -0.07 -0.04 1.64 1.40 1i55B1 LEU 64 HG -0.11 -0.11 -0.01 -0.04 1.64 1.37 1i55B1 LEU 64 HD13 -0.72 -0.01 -0.20 -0.04 0.93 -0.05 1i55B1 LEU 64 HD23 -0.88 0.01 -0.06 -0.04 0.89 -0.07 1i55B1 MET 65 H 0.03 0.47 -0.19 -0.55 8.47 8.23 1i55B1 MET 65 HA 0.01 -0.01 0.34 -0.75 4.52 4.11 1i55B1 MET 65 HB2 0.02 0.14 0.20 -0.04 2.15 2.47 1i55B1 MET 65 HB3 0.01 -0.04 -0.04 -0.04 2.03 1.92 1i55B1 MET 65 HG2 0.04 0.16 0.08 -0.04 2.63 2.88 1i55B1 MET 65 HG3 0.03 -0.08 -0.05 -0.04 2.56 2.42 1i55B1 MET 65 HE3 0.02 0.01 -0.03 -0.04 2.10 2.06 1i55B1 GLU 66 H -0.04 0.40 -0.17 -0.55 8.60 8.23 1i55B1 GLU 66 HA -0.04 0.04 0.41 -0.75 4.29 3.95 1i55B1 GLU 66 HB2 -0.06 -0.01 0.09 -0.04 2.09 2.07 1i55B1 GLU 66 HB3 -0.31 0.07 0.13 -0.04 1.99 1.83 1i55B1 GLU 66 HG2 -0.13 0.03 -0.22 -0.04 2.34 1.97 1i55B1 GLU 66 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.28 1i55B1 TYR 67 H -0.12 0.50 -0.14 -0.55 8.29 7.98 1i55B1 TYR 67 HA -0.13 0.04 0.29 -0.75 4.56 4.00 1i55B1 TYR 67 HB2 0.06 0.04 0.09 -0.04 3.06 3.20 1i55B1 TYR 67 HB3 -0.05 0.02 0.18 -0.04 2.98 3.08 1i55B1 TYR 67 HD2 0.07 0.00 -0.02 -0.04 7.15 7.17 1i55B1 TYR 67 HE2 0.04 0.03 -0.02 -0.04 6.85 6.86 1i55B1 LEU 68 H -0.00 0.67 -0.10 -0.55 8.37 8.39 1i55B1 LEU 68 HA -0.23 0.02 0.31 -0.75 4.35 3.69 1i55B1 LEU 68 HB2 -0.02 0.11 0.05 -0.04 1.64 1.75 1i55B1 LEU 68 HB3 -0.01 -0.13 0.07 -0.04 1.64 1.53 1i55B1 LEU 68 HG -0.01 0.09 0.06 -0.04 1.64 1.74 1i55B1 LEU 68 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 1i55B1 LEU 68 HD23 -0.15 -0.01 -0.07 -0.04 0.89 0.62 1i55B1 GLU 69 H -0.04 0.31 -0.70 -0.55 8.60 7.62 1i55B1 GLU 69 HA -0.02 0.18 0.46 -0.75 4.29 4.15 1i55B1 GLU 69 HB2 -0.01 0.08 0.11 -0.04 2.09 2.22 1i55B1 GLU 69 HB3 -0.01 0.11 0.07 -0.04 1.99 2.12 1i55B1 GLU 69 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.21 1i55B1 GLU 69 HG3 -0.01 0.03 0.05 -0.04 2.34 2.38 1i55B1 ASN 70 H -0.04 0.38 -0.26 -0.55 8.53 8.05 1i55B1 ASN 70 HA -0.04 0.31 0.56 -0.75 4.76 4.84 1i55B1 ASN 70 HB2 -0.00 0.12 -0.16 -0.04 2.88 2.80 1i55B1 ASN 70 HB3 0.03 -0.05 0.10 -0.04 2.79 2.83 1i55B1 ASN 70 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 1i55B1 ASN 70 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1i55B1 PRO 71 HA -0.25 0.05 0.47 -0.51 4.44 4.20 1i55B1 PRO 71 HB2 0.01 0.05 0.11 -0.04 2.28 2.42 1i55B1 PRO 71 HB3 -0.17 -0.05 0.04 -0.04 2.02 1.79 1i55B1 PRO 71 HG2 0.07 0.03 -0.06 -0.04 2.03 2.03 1i55B1 PRO 71 HG3 -0.44 -0.01 -0.05 -0.04 2.03 1.50 1i55B1 PRO 71 HD2 -0.05 0.25 -0.07 -0.04 3.68 3.77 1i55B1 PRO 71 HD3 -0.09 0.13 -0.23 -0.04 3.65 3.42 1i55B1 LYS 72 H 0.05 0.19 -0.12 -0.55 8.42 7.99 1i55B1 LYS 72 HA 0.13 0.15 0.31 -0.75 4.32 4.17 1i55B1 LYS 72 HB2 0.06 -0.05 0.05 -0.04 1.87 1.89 1i55B1 LYS 72 HB3 0.06 0.05 0.06 -0.04 1.79 1.93 1i55B1 LYS 72 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.42 1i55B1 LYS 72 HG3 0.04 0.03 -0.24 -0.04 1.46 1.26 1i55B1 LYS 72 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1i55B1 LYS 72 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 1i55B1 LYS 72 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1i55B1 LYS 72 HE3 0.03 0.00 -0.06 -0.04 2.99 2.92 1i55B1 LYS 73 H 0.09 0.18 -0.32 -0.55 8.42 7.82 1i55B1 LYS 73 HA 0.08 0.04 0.44 -0.75 4.32 4.12 1i55B1 LYS 73 HB2 0.06 -0.07 0.06 -0.04 1.87 1.88 1i55B1 LYS 73 HB3 0.10 0.16 0.10 -0.04 1.79 2.11 1i55B1 LYS 73 HG2 0.11 0.04 -0.18 -0.04 1.46 1.38 1i55B1 LYS 73 HG3 0.06 -0.04 0.02 -0.04 1.46 1.46 1i55B1 LYS 73 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 1i55B1 LYS 73 HD3 0.07 0.04 -0.04 -0.04 1.68 1.71 1i55B1 LYS 73 HE2 0.07 0.01 -0.05 -0.04 2.99 2.98 1i55B1 LYS 73 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 1i55B1 TYR 74 H 0.29 0.35 -0.14 -0.55 8.29 8.24 1i55B1 TYR 74 HA 0.10 0.04 0.44 -0.75 4.56 4.38 1i55B1 TYR 74 HB2 0.21 0.05 0.01 -0.04 3.06 3.30 1i55B1 TYR 74 HB3 0.45 0.05 0.08 -0.04 2.98 3.52 1i55B1 TYR 74 HD2 0.24 0.01 -0.06 -0.04 7.15 7.30 1i55B1 TYR 74 HE2 -0.10 -0.04 -0.04 -0.04 6.85 6.62 1i55B1 ILE 75 H 0.30 0.49 -0.17 -0.55 8.25 8.31 1i55B1 ILE 75 HA 0.01 0.25 0.86 -0.75 4.18 4.55 1i55B1 ILE 75 HB 0.33 -0.03 0.12 -0.04 1.89 2.26 1i55B1 ILE 75 HG12 -0.07 0.15 -0.17 -0.04 1.49 1.35 1i55B1 ILE 75 HG13 0.41 -0.06 -0.30 -0.04 1.21 1.23 1i55B1 ILE 75 HG23 0.09 -0.02 -0.24 -0.04 0.93 0.72 1i55B1 ILE 75 HD13 0.11 -0.03 -0.03 -0.04 0.88 0.89 1i55B1 PRO 76 HA 0.06 0.05 0.53 -0.51 4.44 4.58 1i55B1 PRO 76 HB2 0.02 -0.04 0.06 -0.04 2.28 2.28 1i55B1 PRO 76 HB3 0.03 -0.03 0.09 -0.04 2.02 2.07 1i55B1 PRO 76 HG2 0.01 -0.02 0.04 -0.04 2.03 2.02 1i55B1 PRO 76 HG3 0.04 0.16 0.06 -0.04 2.03 2.25 1i55B1 PRO 76 HD2 -0.01 0.04 0.07 -0.04 3.68 3.74 1i55B1 PRO 76 HD3 0.02 0.28 -0.63 -0.04 3.65 3.28 1i55B1 GLY 77 H 0.06 0.15 0.23 -0.55 8.43 8.32 1i55B1 GLY 77 HA2 0.05 0.01 0.33 -0.51 4.01 3.88 1i55B1 GLY 77 HA3 0.04 0.10 0.65 -0.51 4.01 4.29 1i55B1 THR 78 H 0.11 0.44 -0.03 -0.55 8.28 8.24 1i55B1 THR 78 HA 0.13 -0.09 0.45 -0.75 4.39 4.13 1i55B1 THR 78 HB 0.21 0.15 0.08 -0.04 4.32 4.72 1i55B1 THR 78 HG23 0.18 0.04 -0.07 -0.04 1.22 1.33 1i55B1 LYS 79 H 0.14 0.07 0.17 -0.55 8.42 8.25 1i55B1 LYS 79 HA 0.08 0.22 0.73 -0.75 4.32 4.59 1i55B1 LYS 79 HB2 0.07 0.03 0.18 -0.04 1.87 2.11 1i55B1 LYS 79 HB3 0.07 0.02 0.09 -0.04 1.79 1.93 1i55B1 LYS 79 HG2 0.14 -0.16 0.12 -0.04 1.46 1.52 1i55B1 LYS 79 HG3 0.13 0.05 -0.08 -0.04 1.46 1.52 1i55B1 LYS 79 HD2 0.04 0.04 0.05 -0.04 1.69 1.78 1i55B1 LYS 79 HD3 0.04 -0.04 0.03 -0.04 1.68 1.68 1i55B1 LYS 79 HE2 0.09 -0.19 0.08 -0.04 2.99 2.93 1i55B1 LYS 79 HE3 0.16 0.03 0.06 -0.04 2.99 3.21 1i55B1 MET 80 H 0.16 -0.00 -0.34 -0.55 8.47 7.74 1i55B1 MET 80 HA 0.11 0.13 0.57 -0.75 4.52 4.58 1i55B1 MET 80 HB2 0.22 -0.01 0.04 -0.04 2.15 2.36 1i55B1 MET 80 HB3 0.22 -0.02 0.09 -0.04 2.03 2.28 1i55B1 MET 80 HG2 0.15 -0.03 -0.24 -0.04 2.63 2.47 1i55B1 MET 80 HG3 0.13 0.05 -0.13 -0.04 2.56 2.57 1i55B1 MET 80 HE3 -0.08 0.00 -0.10 -0.04 2.10 1.88 1i55B1 ILE 81 H 0.09 0.28 0.04 -0.55 8.25 8.11 1i55B1 ILE 81 HA 0.08 0.12 0.68 -0.75 4.18 4.30 1i55B1 ILE 81 HB 0.06 0.00 0.19 -0.04 1.89 2.10 1i55B1 ILE 81 HG12 0.06 0.21 -0.09 -0.04 1.49 1.63 1i55B1 ILE 81 HG13 0.04 -0.02 -0.02 -0.04 1.21 1.17 1i55B1 ILE 81 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.85 1i55B1 ILE 81 HD13 0.06 0.01 -0.32 -0.04 0.88 0.58 1i55B1 PHE 82 H 0.12 0.39 -0.02 -0.55 8.34 8.28 1i55B1 PHE 82 HA -0.02 0.08 0.62 -0.75 4.62 4.54 1i55B1 PHE 82 HB2 -0.01 0.10 -0.27 -0.04 3.15 2.92 1i55B1 PHE 82 HB3 -0.04 -0.00 -0.10 -0.04 3.06 2.87 1i55B1 PHE 82 HD2 -0.06 0.06 -0.04 -0.04 7.28 7.20 1i55B1 PHE 82 HE2 -0.05 0.01 -0.05 -0.04 7.38 7.24 1i55B1 PHE 82 HZ -0.04 -0.02 -0.10 -0.04 7.32 7.12 1i55B1 ALA 83 H -0.53 0.15 0.11 -0.55 8.40 7.59 1i55B1 ALA 83 HA -0.17 0.03 0.40 -0.75 4.34 3.84 1i55B1 ALA 83 HB3 -0.27 0.01 0.11 -0.04 1.41 1.22 1i55B1 GLY 84 H -1.33 -0.05 -0.21 -0.55 8.43 6.29 1i55B1 GLY 84 HA2 0.13 0.00 0.22 -0.51 4.01 3.84 1i55B1 GLY 84 HA3 -0.09 0.36 0.60 -0.51 4.01 4.37 1i55B1 ILE 85 H 0.07 0.71 0.20 -0.55 8.25 8.68 1i55B1 ILE 85 HA 0.03 0.02 0.74 -0.75 4.18 4.23 1i55B1 ILE 85 HB 0.04 0.04 0.06 -0.04 1.89 2.00 1i55B1 ILE 85 HG12 0.22 0.00 -0.11 -0.04 1.49 1.56 1i55B1 ILE 85 HG13 0.12 0.07 0.01 -0.04 1.21 1.38 1i55B1 ILE 85 HG23 0.04 -0.03 -0.17 -0.04 0.93 0.73 1i55B1 ILE 85 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.79 1i55B1 LYS 86 H -0.02 0.15 0.08 -0.55 8.42 8.07 1i55B1 LYS 86 HA -0.02 0.23 0.45 -0.75 4.32 4.23 1i55B1 LYS 86 HB2 -0.02 -0.08 0.08 -0.04 1.87 1.80 1i55B1 LYS 86 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.77 1i55B1 LYS 86 HG2 -0.06 0.05 -0.00 -0.04 1.46 1.40 1i55B1 LYS 86 HG3 -0.04 -0.03 0.01 -0.04 1.46 1.35 1i55B1 LYS 86 HD2 -0.03 -0.06 0.00 -0.04 1.69 1.55 1i55B1 LYS 86 HD3 -0.04 0.09 -0.26 -0.04 1.68 1.42 1i55B1 LYS 86 HE2 -0.11 -0.00 -0.21 -0.04 2.99 2.63 1i55B1 LYS 86 HE3 -0.06 -0.13 -0.02 -0.04 2.99 2.74 1i55B1 LYS 87 H 0.00 0.04 -0.09 -0.55 8.42 7.81 1i55B1 LYS 87 HA 0.00 0.12 0.57 -0.75 4.32 4.26 1i55B1 LYS 87 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 1i55B1 LYS 87 HB3 0.01 -0.15 0.01 -0.04 1.79 1.62 1i55B1 LYS 87 HG2 -0.00 0.03 0.03 -0.04 1.46 1.47 1i55B1 LYS 87 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 1i55B1 LYS 87 HD2 0.00 -0.05 0.05 -0.04 1.69 1.64 1i55B1 LYS 87 HD3 -0.00 0.07 -0.04 -0.04 1.68 1.67 1i55B1 LYS 87 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.99 1i55B1 LYS 87 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 1i55B1 LYS 88 H 0.01 0.21 0.21 -0.55 8.42 8.29 1i55B1 LYS 88 HA 0.01 0.18 0.38 -0.75 4.32 4.14 1i55B1 LYS 88 HB2 0.01 0.12 0.15 -0.04 1.87 2.11 1i55B1 LYS 88 HB3 0.01 -0.07 0.17 -0.04 1.79 1.86 1i55B1 LYS 88 HG2 0.01 -0.03 -0.17 -0.04 1.46 1.23 1i55B1 LYS 88 HG3 0.01 0.01 0.01 -0.04 1.46 1.46 1i55B1 LYS 88 HD2 0.01 0.06 0.02 -0.04 1.69 1.73 1i55B1 LYS 88 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 1i55B1 LYS 88 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1i55B1 LYS 88 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1i55B1 GLY 89 H 0.01 0.12 -0.05 -0.55 8.43 7.97 1i55B1 GLY 89 HA2 0.02 0.11 0.38 -0.51 4.01 4.00 1i55B1 GLY 89 HA3 0.01 0.08 0.28 -0.51 4.01 3.88 1i55B1 GLU 90 H 0.02 0.08 -0.32 -0.55 8.60 7.83 1i55B1 GLU 90 HA 0.02 0.03 0.37 -0.75 4.29 3.96 1i55B1 GLU 90 HB2 0.02 -0.04 0.05 -0.04 2.09 2.08 1i55B1 GLU 90 HB3 0.02 0.14 0.02 -0.04 1.99 2.13 1i55B1 GLU 90 HG2 0.04 0.02 -0.11 -0.04 2.34 2.24 1i55B1 GLU 90 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 1i55B1 ARG 91 H 0.02 0.46 -0.30 -0.55 8.46 8.09 1i55B1 ARG 91 HA 0.04 0.02 0.43 -0.75 4.34 4.07 1i55B1 ARG 91 HB2 0.02 0.10 0.14 -0.04 1.90 2.12 1i55B1 ARG 91 HB3 0.02 -0.04 -0.05 -0.04 1.80 1.69 1i55B1 ARG 91 HG2 0.03 -0.16 -0.04 -0.04 1.67 1.45 1i55B1 ARG 91 HG3 0.02 0.17 -0.18 -0.04 1.67 1.63 1i55B1 ARG 91 HD2 0.01 -0.10 -0.09 -0.04 3.22 3.00 1i55B1 ARG 91 HD3 0.00 0.19 -0.26 -0.04 3.22 3.11 1i55B1 GLN 92 H 0.03 0.57 -0.06 -0.55 8.47 8.46 1i55B1 GLN 92 HA 0.04 0.03 0.38 -0.75 4.36 4.06 1i55B1 GLN 92 HB2 0.03 0.08 0.16 -0.04 2.15 2.37 1i55B1 GLN 92 HB3 0.03 0.02 0.01 -0.04 2.02 2.04 1i55B1 GLN 92 HG2 0.03 -0.03 0.02 -0.04 2.40 2.38 1i55B1 GLN 92 HG3 0.02 0.33 0.07 -0.04 2.39 2.77 1i55B1 GLN 92 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.90 1i55B1 GLN 92 HE22 0.02 0.01 -0.03 -0.04 7.69 7.64 1i55B1 ASP 93 H 0.04 0.50 -0.20 -0.55 8.40 8.19 1i55B1 ASP 93 HA 0.04 -0.07 0.35 -0.75 4.63 4.20 1i55B1 ASP 93 HB2 0.03 0.15 0.07 -0.04 2.71 2.92 1i55B1 ASP 93 HB3 0.03 0.01 -0.01 -0.04 2.70 2.69 1i55B1 LEU 94 H 0.06 0.53 -0.19 -0.55 8.37 8.23 1i55B1 LEU 94 HA 0.14 -0.02 0.46 -0.75 4.35 4.18 1i55B1 LEU 94 HB2 0.08 0.02 0.12 -0.04 1.64 1.82 1i55B1 LEU 94 HB3 0.07 0.14 0.16 -0.04 1.64 1.97 1i55B1 LEU 94 HG 0.13 -0.03 -0.32 -0.04 1.64 1.38 1i55B1 LEU 94 HD13 0.26 -0.03 -0.02 -0.04 0.93 1.11 1i55B1 LEU 94 HD23 0.05 0.01 -0.08 -0.04 0.89 0.82 1i55B1 VAL 95 H 0.08 0.71 -0.12 -0.55 8.24 8.36 1i55B1 VAL 95 HA 0.13 -0.00 0.37 -0.75 4.13 3.87 1i55B1 VAL 95 HB 0.08 0.13 0.09 -0.04 2.12 2.38 1i55B1 VAL 95 HG13 0.19 -0.02 -0.10 -0.04 0.97 1.00 1i55B1 VAL 95 HG23 0.05 0.06 -0.07 -0.04 0.95 0.95 1i55B1 ALA 96 H 0.07 0.47 -0.37 -0.55 8.40 8.03 1i55B1 ALA 96 HA -0.01 0.02 0.38 -0.75 4.34 3.98 1i55B1 ALA 96 HB3 0.03 0.06 -0.08 -0.04 1.41 1.38 1i55B1 TYR 97 H 0.16 0.45 -0.27 -0.55 8.29 8.08 1i55B1 TYR 97 HA -0.05 -0.01 0.45 -0.75 4.56 4.20 1i55B1 TYR 97 HB2 -0.01 -0.01 0.08 -0.04 3.06 3.09 1i55B1 TYR 97 HB3 0.00 0.18 0.07 -0.04 2.98 3.19 1i55B1 TYR 97 HD2 -0.07 0.03 -0.09 -0.04 7.15 6.98 1i55B1 TYR 97 HE2 -0.47 0.00 -0.07 -0.04 6.85 6.27 1i55B1 LEU 98 H 0.06 0.65 -0.07 -0.55 8.37 8.45 1i55B1 LEU 98 HA -0.31 -0.01 0.32 -0.75 4.35 3.60 1i55B1 LEU 98 HB2 0.19 0.10 0.12 -0.04 1.64 2.02 1i55B1 LEU 98 HB3 0.17 -0.03 -0.05 -0.04 1.64 1.70 1i55B1 LEU 98 HG 0.13 0.18 -0.03 -0.04 1.64 1.88 1i55B1 LEU 98 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1i55B1 LEU 98 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1i55B1 LYS 99 H -0.14 0.58 -0.29 -0.55 8.42 8.02 1i55B1 LYS 99 HA -1.24 -0.03 0.29 -0.75 4.32 2.59 1i55B1 LYS 99 HB2 -0.84 -0.04 0.07 -0.04 1.87 1.02 1i55B1 LYS 99 HB3 -0.32 0.16 0.12 -0.04 1.79 1.71 1i55B1 LYS 99 HG2 -0.36 0.03 -0.19 -0.04 1.46 0.90 1i55B1 LYS 99 HG3 -0.77 -0.04 0.02 -0.04 1.46 0.63 1i55B1 LYS 99 HD2 -0.20 0.02 -0.01 -0.04 1.69 1.46 1i55B1 LYS 99 HD3 -0.20 0.01 -0.02 -0.04 1.68 1.42 1i55B1 LYS 99 HE2 -0.35 0.03 -0.00 -0.04 2.99 2.63 1i55B1 LYS 99 HE3 -0.44 -0.05 -0.01 -0.04 2.99 2.45 1i55B1 SER 100 H -0.26 0.36 -0.31 -0.55 8.46 7.70 1i55B1 SER 100 HA -0.19 0.06 0.55 -0.75 4.49 4.16 1i55B1 SER 100 HB2 -0.10 0.00 0.11 -0.04 3.95 3.92 1i55B1 SER 100 HB3 -0.15 0.06 0.18 -0.04 3.93 3.98 1i55B1 ALA 101 H -0.48 0.63 -0.04 -0.55 8.40 7.97 1i55B1 ALA 101 HA -0.12 0.12 0.69 -0.75 4.34 4.27 1i55B1 ALA 101 HB3 -0.67 -0.03 -0.00 -0.04 1.41 0.67 1i55B1 THR 102 H -0.28 0.42 -0.21 -0.55 8.28 7.66 1i55B1 THR 102 HA -0.02 0.30 0.95 -0.75 4.39 4.86 1i55B1 THR 102 HB -0.22 -0.24 0.31 -0.04 4.32 4.13 1i55B1 THR 102 HG23 -0.08 -0.00 -0.13 -0.04 1.22 0.97 1i55B1 SER 103 H -0.33 0.19 -0.40 -0.55 8.46 7.37 1i55B1 SER 103 HA -1.31 0.11 0.34 -0.75 4.49 2.88 1i55B1 SER 103 HB2 -0.32 -0.00 0.08 -0.04 3.95 3.67 1i55B1 SER 103 HB3 -0.47 0.04 -0.19 -0.04 3.93 3.27