============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 20 1.000 31.362 48.052 32.183 -99.200 -91.000 HIS 22 0.900 33.206 52.227 33.651 -99.200 -91.000 HIS 34 0.900 34.239 54.022 27.286 -99.200 -91.000 HIS 35 0.900 35.098 51.540 19.038 -99.200 -91.000 TYR 43 0.840 36.827 57.809 26.659 -99.200 -91.000 HIS 52 0.900 28.776 49.573 18.174 -99.200 -91.000 TYR 65 0.840 23.253 47.742 22.953 -99.200 -91.000 TYR 66 0.840 23.099 39.207 20.838 -99.200 -91.000 HIS 67 0.900 29.117 42.034 15.550 -99.200 -91.000 HIS 70 0.900 25.225 39.643 23.710 -99.200 -91.000 PHE 76 1.000 37.994 48.599 18.223 -99.200 -91.000 HIS 83 0.900 33.223 39.135 30.758 -99.200 -91.000 HIS 106 0.900 22.066 38.801 29.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yxcA1 ALA 1 HA -0.11 -0.05 0.19 -0.75 4.34 3.61 2yxcA1 ALA 1 HB3 -0.06 -0.02 0.03 -0.04 1.41 1.31 2yxcA1 PRO 2 HA -0.19 0.01 0.42 -0.51 4.44 4.17 2yxcA1 PRO 2 HB2 -0.65 0.00 -0.08 -0.04 2.28 1.52 2yxcA1 PRO 2 HB3 -0.41 0.02 0.07 -0.04 2.02 1.66 2yxcA1 PRO 2 HG2 -1.31 0.02 0.02 -0.04 2.03 0.72 2yxcA1 PRO 2 HG3 -0.41 0.02 0.05 -0.04 2.03 1.65 2yxcA1 PRO 2 HD2 -0.38 0.06 0.13 -0.04 3.68 3.45 2yxcA1 PRO 2 HD3 -0.24 0.11 0.14 -0.04 3.65 3.62 2yxcA1 LYS 3 H -0.13 0.10 0.16 -0.55 8.42 8.00 2yxcA1 LYS 3 HA -0.08 0.17 0.89 -0.75 4.32 4.55 2yxcA1 LYS 3 HB2 -0.07 -0.06 0.06 -0.04 1.87 1.76 2yxcA1 LYS 3 HB3 -0.06 0.04 0.02 -0.04 1.79 1.75 2yxcA1 LYS 3 HG2 -0.05 0.05 -0.05 -0.04 1.46 1.37 2yxcA1 LYS 3 HG3 -0.07 0.04 -0.06 -0.04 1.46 1.33 2yxcA1 LYS 3 HD2 -0.05 -0.05 -0.00 -0.04 1.69 1.56 2yxcA1 LYS 3 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.58 2yxcA1 LYS 3 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.93 2yxcA1 LYS 3 HE3 -0.04 0.04 -0.01 -0.04 2.99 2.93 2yxcA1 ALA 4 H -0.06 0.11 0.12 -0.55 8.40 8.02 2yxcA1 ALA 4 HA -0.23 0.09 0.50 -0.75 4.34 3.94 2yxcA1 ALA 4 HB3 -0.07 -0.01 0.07 -0.04 1.41 1.36 2yxcA1 PRO 5 HA -0.07 0.07 0.51 -0.51 4.44 4.45 2yxcA1 PRO 5 HB2 0.01 0.08 0.10 -0.04 2.28 2.43 2yxcA1 PRO 5 HB3 -0.04 0.02 0.13 -0.04 2.02 2.09 2yxcA1 PRO 5 HG2 -0.10 0.01 0.02 -0.04 2.03 1.92 2yxcA1 PRO 5 HG3 -0.01 0.03 0.07 -0.04 2.03 2.09 2yxcA1 PRO 5 HD2 -1.15 0.01 0.21 -0.04 3.68 2.71 2yxcA1 PRO 5 HD3 -0.24 0.23 0.23 -0.04 3.65 3.83 2yxcA1 ALA 6 H -0.00 0.07 0.15 -0.55 8.40 8.07 2yxcA1 ALA 6 HA 0.01 0.02 0.50 -0.75 4.34 4.12 2yxcA1 ALA 6 HB3 0.02 0.01 0.12 -0.04 1.41 1.51 2yxcA1 ASP 7 H 0.03 0.06 0.18 -0.55 8.40 8.13 2yxcA1 ASP 7 HA 0.08 -0.01 0.68 -0.75 4.63 4.63 2yxcA1 ASP 7 HB2 0.01 0.06 0.10 -0.04 2.71 2.84 2yxcA1 ASP 7 HB3 0.00 0.00 0.13 -0.04 2.70 2.79 2yxcA1 GLY 8 H 0.03 0.10 0.09 -0.55 8.43 8.10 2yxcA1 GLY 8 HA2 0.03 0.00 0.23 -0.51 4.01 3.76 2yxcA1 GLY 8 HA3 0.03 0.10 0.42 -0.51 4.01 4.05 2yxcA1 LEU 9 H 0.12 0.26 0.01 -0.55 8.37 8.21 2yxcA1 LEU 9 HA 0.09 0.05 0.45 -0.75 4.35 4.19 2yxcA1 LEU 9 HB2 0.20 0.13 0.09 -0.04 1.64 2.02 2yxcA1 LEU 9 HB3 0.27 0.02 0.18 -0.04 1.64 2.07 2yxcA1 LEU 9 HG 0.13 0.01 -0.22 -0.04 1.64 1.52 2yxcA1 LEU 9 HD13 0.08 -0.05 0.07 -0.04 0.93 1.00 2yxcA1 LEU 9 HD23 0.21 -0.01 -0.01 -0.04 0.89 1.04 2yxcA1 LYS 10 H 0.07 0.13 0.21 -0.55 8.42 8.27 2yxcA1 LYS 10 HA 0.07 0.17 0.67 -0.75 4.32 4.48 2yxcA1 LYS 10 HB2 0.05 -0.05 0.16 -0.04 1.87 1.99 2yxcA1 LYS 10 HB3 0.05 0.00 -0.09 -0.04 1.79 1.71 2yxcA1 LYS 10 HG2 0.05 0.03 -0.07 -0.04 1.46 1.43 2yxcA1 LYS 10 HG3 0.05 0.08 0.05 -0.04 1.46 1.59 2yxcA1 LYS 10 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 2yxcA1 LYS 10 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 2yxcA1 LYS 10 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 2yxcA1 LYS 10 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 2yxcA1 MET 11 H 0.08 0.81 0.37 -0.55 8.47 9.18 2yxcA1 MET 11 HA 0.08 0.07 0.86 -0.75 4.52 4.77 2yxcA1 MET 11 HB2 0.08 0.06 0.28 -0.04 2.15 2.53 2yxcA1 MET 11 HB3 0.13 -0.08 0.10 -0.04 2.03 2.13 2yxcA1 MET 11 HG2 0.03 -0.02 -0.03 -0.04 2.63 2.57 2yxcA1 MET 11 HG3 0.08 0.06 -0.11 -0.04 2.56 2.55 2yxcA1 MET 11 HE3 -0.08 -0.01 -0.01 -0.04 2.10 1.96 2yxcA1 ASP 12 H 0.06 0.17 -0.01 -0.55 8.40 8.07 2yxcA1 ASP 12 HA 0.07 0.19 0.92 -0.75 4.63 5.05 2yxcA1 ASP 12 HB2 0.04 0.07 0.14 -0.04 2.71 2.92 2yxcA1 ASP 12 HB3 0.05 0.03 -0.21 -0.04 2.70 2.54 2yxcA1 LYS 13 H 0.04 0.11 -0.01 -0.55 8.42 8.01 2yxcA1 LYS 13 HA -0.06 0.13 0.58 -0.75 4.32 4.21 2yxcA1 LYS 13 HB2 -0.35 0.00 -0.02 -0.04 1.87 1.46 2yxcA1 LYS 13 HB3 -0.31 0.04 0.08 -0.04 1.79 1.55 2yxcA1 LYS 13 HG2 -0.11 -0.08 0.04 -0.04 1.46 1.27 2yxcA1 LYS 13 HG3 -0.68 0.04 0.00 -0.04 1.46 0.79 2yxcA1 LYS 13 HD2 -0.07 0.01 -0.11 -0.04 1.69 1.48 2yxcA1 LYS 13 HD3 -0.08 -0.04 -0.03 -0.04 1.68 1.50 2yxcA1 LYS 13 HE2 -0.19 0.04 -0.01 -0.04 2.99 2.78 2yxcA1 LYS 13 HE3 -0.14 0.03 0.04 -0.04 2.99 2.89 2yxcA1 THR 14 H 0.08 0.04 -0.31 -0.55 8.28 7.55 2yxcA1 THR 14 HA 0.05 0.27 0.87 -0.75 4.39 4.81 2yxcA1 THR 14 HB 0.11 -0.03 0.09 -0.04 4.32 4.45 2yxcA1 THR 14 HG23 0.22 0.01 -0.20 -0.04 1.22 1.21 2yxcA1 LYS 15 H 0.05 0.14 0.10 -0.55 8.42 8.17 2yxcA1 LYS 15 HA 0.04 0.19 0.66 -0.75 4.32 4.46 2yxcA1 LYS 15 HB2 0.03 -0.02 0.09 -0.04 1.87 1.92 2yxcA1 LYS 15 HB3 0.02 0.03 0.18 -0.04 1.79 1.99 2yxcA1 LYS 15 HG2 0.02 0.06 0.00 -0.04 1.46 1.50 2yxcA1 LYS 15 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 2yxcA1 LYS 15 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2yxcA1 LYS 15 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 2yxcA1 LYS 15 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2yxcA1 LYS 15 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2yxcA1 GLN 16 H 0.10 -0.06 -0.48 -0.55 8.47 7.48 2yxcA1 GLN 16 HA 0.09 0.24 0.80 -0.75 4.36 4.73 2yxcA1 GLN 16 HB2 0.14 -0.06 0.13 -0.04 2.15 2.31 2yxcA1 GLN 16 HB3 -0.02 0.09 0.11 -0.04 2.02 2.15 2yxcA1 GLN 16 HG2 0.03 -0.17 -0.15 -0.04 2.40 2.07 2yxcA1 GLN 16 HG3 -0.08 0.02 -0.02 -0.04 2.39 2.27 2yxcA1 GLN 16 HE21 -0.00 0.02 -0.06 -0.04 6.97 6.89 2yxcA1 GLN 16 HE22 0.00 -0.12 -0.15 -0.04 7.69 7.38 2yxcA1 PRO 17 HA 0.12 0.07 0.54 -0.51 4.44 4.66 2yxcA1 PRO 17 HB2 0.07 0.00 -0.06 -0.04 2.28 2.25 2yxcA1 PRO 17 HB3 0.07 -0.03 0.13 -0.04 2.02 2.15 2yxcA1 PRO 17 HG2 0.07 0.01 0.01 -0.04 2.03 2.08 2yxcA1 PRO 17 HG3 0.05 0.02 0.01 -0.04 2.03 2.07 2yxcA1 PRO 17 HD2 0.08 0.19 -0.12 -0.04 3.68 3.78 2yxcA1 PRO 17 HD3 0.07 0.12 -0.33 -0.04 3.65 3.47 2yxcA1 VAL 18 H 0.08 0.50 0.40 -0.55 8.24 8.67 2yxcA1 VAL 18 HA 0.02 0.28 1.00 -0.75 4.13 4.67 2yxcA1 VAL 18 HB 0.01 -0.13 0.10 -0.04 2.12 2.06 2yxcA1 VAL 18 HG13 -0.05 0.02 -0.06 -0.04 0.97 0.84 2yxcA1 VAL 18 HG23 -0.12 0.10 -0.16 -0.04 0.95 0.74 2yxcA1 VAL 19 H 0.02 0.26 0.20 -0.55 8.24 8.17 2yxcA1 VAL 19 HA 0.07 0.25 0.87 -0.75 4.13 4.57 2yxcA1 VAL 19 HB 0.01 0.04 0.12 -0.04 2.12 2.25 2yxcA1 VAL 19 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 2yxcA1 VAL 19 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 2yxcA1 PHE 20 H 0.17 0.78 0.27 -0.55 8.34 9.01 2yxcA1 PHE 20 HA -0.04 0.19 0.97 -0.75 4.62 4.99 2yxcA1 PHE 20 HB2 -0.04 0.04 -0.09 -0.04 3.15 3.02 2yxcA1 PHE 20 HB3 0.00 -0.01 0.07 -0.04 3.06 3.08 2yxcA1 PHE 20 HD2 -0.11 -0.01 -0.15 -0.04 7.28 6.97 2yxcA1 PHE 20 HE2 -0.82 0.00 -0.11 -0.04 7.38 6.41 2yxcA1 PHE 20 HZ -0.28 0.05 -0.10 -0.04 7.32 6.95 2yxcA1 ASN 21 H -0.60 0.31 0.10 -0.55 8.53 7.80 2yxcA1 ASN 21 HA -0.07 0.05 1.02 -0.75 4.76 5.01 2yxcA1 ASN 21 HB2 -0.21 0.07 0.18 -0.04 2.88 2.87 2yxcA1 ASN 21 HB3 -0.10 -0.06 0.08 -0.04 2.79 2.67 2yxcA1 ASN 21 HD21 -0.05 0.08 -0.06 -0.04 7.03 6.95 2yxcA1 ASN 21 HD22 -0.11 0.05 0.01 -0.04 7.74 7.65 2yxcA1 HIS 22 H 0.18 0.29 0.05 -0.55 8.41 8.39 2yxcA1 HIS 22 HA -0.03 0.12 0.31 -0.75 4.63 4.28 2yxcA1 HIS 22 HB2 0.07 0.10 0.05 -0.04 3.26 3.44 2yxcA1 HIS 22 HB3 0.09 0.03 -0.07 -0.04 3.20 3.20 2yxcA1 HIS 22 HD2 0.24 0.02 -0.02 -0.04 6.97 7.16 2yxcA1 HIS 22 HE1 0.22 -0.00 -0.03 -0.04 7.75 7.89 2yxcA1 SER 23 H 0.02 0.03 -0.22 -0.55 8.46 7.74 2yxcA1 SER 23 HA 0.03 0.12 0.21 -0.75 4.49 4.10 2yxcA1 SER 23 HB2 -0.00 0.06 0.05 -0.04 3.95 4.01 2yxcA1 SER 23 HB3 0.01 0.00 0.08 -0.04 3.93 3.99 2yxcA1 THR 24 H -0.11 0.18 -0.30 -0.55 8.28 7.50 2yxcA1 THR 24 HA -0.05 0.10 0.46 -0.75 4.39 4.15 2yxcA1 THR 24 HB -0.09 0.03 0.10 -0.04 4.32 4.32 2yxcA1 THR 24 HG23 -0.07 -0.02 0.01 -0.04 1.22 1.09 2yxcA1 MET 25 H -0.09 0.37 -0.39 -0.55 8.47 7.81 2yxcA1 MET 25 HA -0.02 0.16 0.88 -0.75 4.52 4.78 2yxcA1 MET 25 HB2 -0.09 0.06 0.06 -0.04 2.15 2.14 2yxcA1 MET 25 HB3 0.03 -0.03 0.17 -0.04 2.03 2.16 2yxcA1 MET 25 HG2 0.02 0.01 -0.02 -0.04 2.63 2.60 2yxcA1 MET 25 HG3 -0.08 -0.03 -0.36 -0.04 2.56 2.05 2yxcA1 MET 25 HE3 -0.56 0.02 -0.03 -0.04 2.10 1.49 2yxcA1 LYS 26 H 0.00 0.32 -0.26 -0.55 8.42 7.92 2yxcA1 LYS 26 HA 0.07 0.12 0.38 -0.75 4.32 4.13 2yxcA1 LYS 26 HB2 0.04 -0.03 0.08 -0.04 1.87 1.91 2yxcA1 LYS 26 HB3 0.03 0.00 0.12 -0.04 1.79 1.91 2yxcA1 LYS 26 HG2 0.00 0.11 0.05 -0.04 1.46 1.58 2yxcA1 LYS 26 HG3 0.01 -0.01 -0.27 -0.04 1.46 1.16 2yxcA1 LYS 26 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2yxcA1 LYS 26 HD3 0.01 0.00 0.05 -0.04 1.68 1.69 2yxcA1 LYS 26 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 2yxcA1 LYS 26 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.88 2yxcA1 ALA 27 H 0.01 0.07 -0.45 -0.55 8.40 7.48 2yxcA1 ALA 27 HA 0.02 0.07 0.42 -0.75 4.34 4.09 2yxcA1 ALA 27 HB3 0.01 -0.00 0.01 -0.04 1.41 1.38 2yxcA1 VAL 28 H 0.03 0.43 -0.41 -0.55 8.24 7.74 2yxcA1 VAL 28 HA 0.03 0.03 0.68 -0.75 4.13 4.12 2yxcA1 VAL 28 HB 0.05 0.16 0.08 -0.04 2.12 2.37 2yxcA1 VAL 28 HG13 0.03 0.03 -0.12 -0.04 0.97 0.87 2yxcA1 VAL 28 HG23 0.03 -0.03 -0.04 -0.04 0.95 0.86 2yxcA1 LYS 29 H 0.04 0.09 0.13 -0.55 8.42 8.12 2yxcA1 LYS 29 HA 0.06 0.14 0.44 -0.75 4.32 4.21 2yxcA1 LYS 29 HB2 0.04 0.09 0.11 -0.04 1.87 2.07 2yxcA1 LYS 29 HB3 0.04 -0.04 0.09 -0.04 1.79 1.84 2yxcA1 LYS 29 HG2 0.06 -0.26 -0.09 -0.04 1.46 1.13 2yxcA1 LYS 29 HG3 0.06 0.05 0.08 -0.04 1.46 1.60 2yxcA1 LYS 29 HD2 0.04 0.05 0.01 -0.04 1.69 1.75 2yxcA1 LYS 29 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 2yxcA1 LYS 29 HE2 0.05 0.02 0.00 -0.04 2.99 3.02 2yxcA1 LYS 29 HE3 0.04 0.04 -0.01 -0.04 2.99 3.02 2yxcA1 CYS 30 H 0.11 0.18 0.16 -0.55 8.50 8.40 2yxcA1 CYS 30 HA 0.20 0.12 0.24 -0.75 4.58 4.38 2yxcA1 CYS 30 HB2 0.23 -0.03 0.08 -0.04 2.97 3.21 2yxcA1 CYS 30 HB3 0.41 0.03 0.01 -0.04 2.97 3.38 2yxcA1 GLY 31 H 0.07 0.04 -0.30 -0.55 8.43 7.70 2yxcA1 GLY 31 HA2 -0.08 0.32 0.12 -0.51 4.01 3.86 2yxcA1 GLY 31 HA3 0.01 -0.00 0.18 -0.51 4.01 3.68 2yxcA1 ASP 32 H 0.00 0.44 -0.48 -0.55 8.40 7.82 2yxcA1 ASP 32 HA -0.00 0.05 0.51 -0.75 4.63 4.43 2yxcA1 ASP 32 HB2 0.01 0.20 0.02 -0.04 2.71 2.89 2yxcA1 ASP 32 HB3 0.01 -0.01 -0.02 -0.04 2.70 2.64 2yxcA1 CYS 33 H -0.12 0.31 -0.23 -0.55 8.50 7.91 2yxcA1 CYS 33 HA -0.19 0.20 0.83 -0.75 4.58 4.66 2yxcA1 CYS 33 HB2 -0.38 0.04 0.10 -0.04 2.97 2.68 2yxcA1 CYS 33 HB3 -0.44 -0.04 -0.02 -0.04 2.97 2.43 2yxcA1 HIS 34 H -0.30 0.48 0.12 -0.55 8.41 8.17 2yxcA1 HIS 34 HA -0.40 0.16 0.68 -0.75 4.63 4.32 2yxcA1 HIS 34 HB2 -0.81 -0.09 -0.00 -0.04 3.26 2.32 2yxcA1 HIS 34 HB3 -1.12 0.09 -0.14 -0.04 3.20 1.98 2yxcA1 HIS 34 HD2 0.05 -0.01 0.03 -0.04 6.97 7.00 2yxcA1 HIS 34 HE1 -0.00 -0.04 -0.06 -0.04 7.75 7.60 2yxcA1 HIS 35 H -0.59 0.29 -0.04 -0.55 8.41 7.53 2yxcA1 HIS 35 HA -0.36 0.31 0.06 -0.75 4.63 3.89 2yxcA1 HIS 35 HB2 -1.54 -0.02 0.02 -0.04 3.26 1.68 2yxcA1 HIS 35 HB3 -1.06 0.10 -0.15 -0.04 3.20 2.05 2yxcA1 HIS 35 HD2 -0.29 0.16 0.06 -0.04 6.97 6.86 2yxcA1 HIS 35 HE1 0.07 -0.08 -0.05 -0.04 7.75 7.65 2yxcA1 PRO 36 HA -0.01 0.11 -0.16 -0.51 4.44 3.87 2yxcA1 PRO 36 HB2 0.13 -0.02 -0.08 -0.04 2.28 2.27 2yxcA1 PRO 36 HB3 0.06 -0.04 -0.25 -0.04 2.02 1.74 2yxcA1 PRO 36 HG2 0.10 0.03 -0.01 -0.04 2.03 2.11 2yxcA1 PRO 36 HG3 0.03 0.01 -0.04 -0.04 2.03 1.99 2yxcA1 PRO 36 HD2 -0.05 0.10 0.13 -0.04 3.68 3.82 2yxcA1 PRO 36 HD3 -0.08 0.27 0.14 -0.04 3.65 3.94 2yxcA1 VAL 37 H 0.01 0.80 0.21 -0.55 8.24 8.71 2yxcA1 VAL 37 HA 0.11 0.10 0.55 -0.75 4.13 4.13 2yxcA1 VAL 37 HB -0.00 0.03 0.11 -0.04 2.12 2.21 2yxcA1 VAL 37 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 2yxcA1 VAL 37 HG23 0.01 0.06 -0.13 -0.04 0.95 0.85 2yxcA1 ASN 38 H 0.06 0.18 0.07 -0.55 8.53 8.30 2yxcA1 ASN 38 HA 0.04 0.03 0.31 -0.75 4.76 4.38 2yxcA1 ASN 38 HB2 0.02 0.18 -0.08 -0.04 2.88 2.96 2yxcA1 ASN 38 HB3 0.02 0.01 0.23 -0.04 2.79 3.00 2yxcA1 ASN 38 HD21 0.02 0.01 -0.04 -0.04 7.03 6.97 2yxcA1 ASN 38 HD22 0.02 0.05 -0.12 -0.04 7.74 7.65 2yxcA1 GLY 39 H 0.06 0.02 -0.52 -0.55 8.43 7.44 2yxcA1 GLY 39 HA2 0.05 -0.01 0.18 -0.51 4.01 3.72 2yxcA1 GLY 39 HA3 0.03 0.14 0.35 -0.51 4.01 4.02 2yxcA1 LYS 40 H 0.03 0.42 -0.35 -0.55 8.42 7.97 2yxcA1 LYS 40 HA 0.04 0.13 0.90 -0.75 4.32 4.63 2yxcA1 LYS 40 HB2 0.02 0.04 0.01 -0.04 1.87 1.91 2yxcA1 LYS 40 HB3 0.04 0.05 -0.02 -0.04 1.79 1.81 2yxcA1 LYS 40 HG2 0.03 0.02 -0.08 -0.04 1.46 1.38 2yxcA1 LYS 40 HG3 0.03 0.01 -0.46 -0.04 1.46 1.00 2yxcA1 LYS 40 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 2yxcA1 LYS 40 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 2yxcA1 LYS 40 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2yxcA1 LYS 40 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 2yxcA1 GLU 41 H 0.04 0.11 0.06 -0.55 8.60 8.27 2yxcA1 GLU 41 HA -0.09 0.08 0.01 -0.75 4.29 3.53 2yxcA1 GLU 41 HB2 0.17 -0.09 0.07 -0.04 2.09 2.21 2yxcA1 GLU 41 HB3 -0.13 0.19 -0.08 -0.04 1.99 1.93 2yxcA1 GLU 41 HG2 -0.04 0.13 0.02 -0.04 2.34 2.41 2yxcA1 GLU 41 HG3 0.03 -0.08 0.04 -0.04 2.34 2.29 2yxcA1 ASP 42 H -0.26 0.54 -0.10 -0.55 8.40 8.03 2yxcA1 ASP 42 HA -0.00 0.08 0.82 -0.75 4.63 4.78 2yxcA1 ASP 42 HB2 -0.11 0.08 0.06 -0.04 2.71 2.70 2yxcA1 ASP 42 HB3 -0.22 0.04 0.08 -0.04 2.70 2.56 2yxcA1 TYR 43 H 0.15 0.14 0.10 -0.55 8.29 8.12 2yxcA1 TYR 43 HA -0.09 0.23 0.72 -0.75 4.56 4.67 2yxcA1 TYR 43 HB2 -0.11 -0.02 0.04 -0.04 3.06 2.93 2yxcA1 TYR 43 HB3 -0.24 -0.01 0.12 -0.04 2.98 2.81 2yxcA1 TYR 43 HD2 -0.40 0.03 -0.12 -0.04 7.15 6.62 2yxcA1 TYR 43 HE2 -0.07 -0.02 -0.13 -0.04 6.85 6.59 2yxcA1 GLN 44 H 0.01 0.02 -0.22 -0.55 8.47 7.74 2yxcA1 GLN 44 HA 0.03 0.05 0.54 -0.75 4.36 4.22 2yxcA1 GLN 44 HB2 0.00 0.06 -0.05 -0.04 2.15 2.13 2yxcA1 GLN 44 HB3 0.02 -0.03 0.07 -0.04 2.02 2.03 2yxcA1 GLN 44 HG2 0.01 -0.00 0.02 -0.04 2.40 2.40 2yxcA1 GLN 44 HG3 0.02 -0.07 0.01 -0.04 2.39 2.31 2yxcA1 GLN 44 HE21 -0.00 0.03 -0.04 -0.04 6.97 6.91 2yxcA1 GLN 44 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 2yxcA1 LYS 45 H 0.03 0.05 0.13 -0.55 8.42 8.08 2yxcA1 LYS 45 HA 0.06 0.12 0.46 -0.75 4.32 4.20 2yxcA1 LYS 45 HB2 0.03 -0.05 0.06 -0.04 1.87 1.87 2yxcA1 LYS 45 HB3 0.04 -0.06 0.04 -0.04 1.79 1.78 2yxcA1 LYS 45 HG2 0.04 0.08 0.07 -0.04 1.46 1.61 2yxcA1 LYS 45 HG3 0.03 -0.00 0.11 -0.04 1.46 1.55 2yxcA1 LYS 45 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 2yxcA1 LYS 45 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2yxcA1 LYS 45 HE2 0.03 -0.08 0.03 -0.04 2.99 2.93 2yxcA1 LYS 45 HE3 0.04 0.06 0.04 -0.04 2.99 3.09 2yxcA1 CYS 46 H 0.07 0.13 0.15 -0.55 8.50 8.31 2yxcA1 CYS 46 HA 0.12 0.18 0.22 -0.75 4.58 4.35 2yxcA1 CYS 46 HB2 0.20 -0.06 0.07 -0.04 2.97 3.14 2yxcA1 CYS 46 HB3 0.09 0.06 0.07 -0.04 2.97 3.15 2yxcA1 ALA 47 H 0.11 -0.00 -0.30 -0.55 8.40 7.66 2yxcA1 ALA 47 HA 0.16 0.22 0.39 -0.75 4.34 4.36 2yxcA1 ALA 47 HB3 -0.13 -0.02 0.02 -0.04 1.41 1.24 2yxcA1 THR 48 H 0.05 0.43 -0.56 -0.55 8.28 7.66 2yxcA1 THR 48 HA 0.01 -0.04 0.37 -0.75 4.39 3.98 2yxcA1 THR 48 HB 0.02 0.06 -0.07 -0.04 4.32 4.28 2yxcA1 THR 48 HG23 0.01 0.05 -0.07 -0.04 1.22 1.16 2yxcA1 ALA 49 H 0.00 0.07 0.13 -0.55 8.40 8.06 2yxcA1 ALA 49 HA 0.00 0.03 0.42 -0.75 4.34 4.03 2yxcA1 ALA 49 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2yxcA1 GLY 50 H -0.00 0.10 0.12 -0.55 8.43 8.10 2yxcA1 GLY 50 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.81 2yxcA1 GLY 50 HA3 -0.01 0.13 0.61 -0.51 4.01 4.24 2yxcA1 CYS 51 H -0.01 0.54 -0.57 -0.55 8.50 7.91 2yxcA1 CYS 51 HA -0.13 0.14 0.70 -0.75 4.58 4.53 2yxcA1 CYS 51 HB2 0.02 0.10 0.01 -0.04 2.97 3.06 2yxcA1 CYS 51 HB3 -0.05 0.06 0.16 -0.04 2.97 3.10 2yxcA1 HIS 52 H 0.08 0.64 0.21 -0.55 8.41 8.81 2yxcA1 HIS 52 HA 0.12 0.07 0.65 -0.75 4.63 4.72 2yxcA1 HIS 52 HB2 0.22 0.02 -0.00 -0.04 3.26 3.46 2yxcA1 HIS 52 HB3 0.22 -0.10 -0.21 -0.04 3.20 3.07 2yxcA1 HIS 52 HD2 0.09 0.05 0.10 -0.04 6.97 7.17 2yxcA1 HIS 52 HE1 0.13 -0.08 -0.02 -0.04 7.75 7.73 2yxcA1 ASP 53 H 0.06 0.29 -0.20 -0.55 8.40 8.01 2yxcA1 ASP 53 HA 0.03 0.19 0.60 -0.75 4.63 4.69 2yxcA1 ASP 53 HB2 0.01 -0.04 0.07 -0.04 2.71 2.70 2yxcA1 ASP 53 HB3 0.02 0.24 -0.30 -0.04 2.70 2.62 2yxcA1 ASN 54 H 0.11 0.64 -0.01 -0.55 8.53 8.73 2yxcA1 ASN 54 HA 0.05 0.09 0.77 -0.75 4.76 4.91 2yxcA1 ASN 54 HB2 0.06 0.01 -0.02 -0.04 2.88 2.89 2yxcA1 ASN 54 HB3 0.10 -0.01 -0.19 -0.04 2.79 2.65 2yxcA1 ASN 54 HD21 0.02 0.02 0.00 -0.04 7.03 7.03 2yxcA1 ASN 54 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.68 2yxcA1 MET 55 H 0.04 0.22 0.15 -0.55 8.47 8.34 2yxcA1 MET 55 HA 0.12 0.12 0.54 -0.75 4.52 4.55 2yxcA1 MET 55 HB2 0.01 0.01 0.10 -0.04 2.15 2.24 2yxcA1 MET 55 HB3 0.03 -0.00 0.17 -0.04 2.03 2.19 2yxcA1 MET 55 HG2 -0.03 0.12 -0.13 -0.04 2.63 2.55 2yxcA1 MET 55 HG3 -0.05 0.06 0.02 -0.04 2.56 2.55 2yxcA1 MET 55 HE3 -0.55 0.02 -0.06 -0.04 2.10 1.47 2yxcA1 ASP 56 H 0.05 0.05 -0.30 -0.55 8.40 7.66 2yxcA1 ASP 56 HA 0.01 0.19 0.88 -0.75 4.63 4.96 2yxcA1 ASP 56 HB2 0.01 0.07 0.10 -0.04 2.71 2.85 2yxcA1 ASP 56 HB3 0.02 -0.04 0.14 -0.04 2.70 2.78 2yxcA1 LYS 57 H -0.04 0.26 0.12 -0.55 8.42 8.21 2yxcA1 LYS 57 HA 0.05 0.00 0.21 -0.75 4.32 3.82 2yxcA1 LYS 57 HB2 -0.85 0.05 0.12 -0.04 1.87 1.15 2yxcA1 LYS 57 HB3 -0.10 0.04 0.08 -0.04 1.79 1.78 2yxcA1 LYS 57 HG2 -0.13 -0.05 0.07 -0.04 1.46 1.30 2yxcA1 LYS 57 HG3 -0.29 0.04 -0.19 -0.04 1.46 0.97 2yxcA1 LYS 57 HD2 -0.41 0.04 -0.01 -0.04 1.69 1.26 2yxcA1 LYS 57 HD3 -0.13 0.01 0.02 -0.04 1.68 1.53 2yxcA1 LYS 57 HE2 -0.10 -0.02 0.00 -0.04 2.99 2.83 2yxcA1 LYS 57 HE3 -0.16 0.01 -0.03 -0.04 2.99 2.76 2yxcA1 LYS 58 H -0.05 -0.05 -0.58 -0.55 8.42 7.18 2yxcA1 LYS 58 HA -0.09 0.22 0.73 -0.75 4.32 4.43 2yxcA1 LYS 58 HB2 -0.04 -0.04 -0.05 -0.04 1.87 1.70 2yxcA1 LYS 58 HB3 -0.04 0.04 0.05 -0.04 1.79 1.79 2yxcA1 LYS 58 HG2 -0.09 -0.11 -0.11 -0.04 1.46 1.10 2yxcA1 LYS 58 HG3 -0.05 0.02 -0.03 -0.04 1.46 1.35 2yxcA1 LYS 58 HD2 -0.06 0.02 -0.01 -0.04 1.69 1.60 2yxcA1 LYS 58 HD3 -0.11 0.08 -0.08 -0.04 1.68 1.53 2yxcA1 LYS 58 HE2 -0.10 -0.01 -0.06 -0.04 2.99 2.78 2yxcA1 LYS 58 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.85 2yxcA1 ASP 59 H 0.02 0.38 -0.12 -0.55 8.40 8.13 2yxcA1 ASP 59 HA -0.01 0.04 0.41 -0.75 4.63 4.31 2yxcA1 ASP 59 HB2 0.02 -0.03 0.11 -0.04 2.71 2.77 2yxcA1 ASP 59 HB3 0.07 0.09 0.13 -0.04 2.70 2.95 2yxcA1 LYS 60 H -0.07 0.09 0.20 -0.55 8.42 8.08 2yxcA1 LYS 60 HA -0.48 0.23 0.89 -0.75 4.32 4.22 2yxcA1 LYS 60 HB2 -0.13 -0.04 0.07 -0.04 1.87 1.73 2yxcA1 LYS 60 HB3 -0.30 0.04 0.17 -0.04 1.79 1.65 2yxcA1 LYS 60 HG2 -0.05 0.12 -0.09 -0.04 1.46 1.39 2yxcA1 LYS 60 HG3 -0.04 -0.02 -0.00 -0.04 1.46 1.36 2yxcA1 LYS 60 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.67 2yxcA1 LYS 60 HD3 0.02 0.11 -0.23 -0.04 1.68 1.54 2yxcA1 LYS 60 HE2 0.02 0.11 -0.08 -0.04 2.99 2.99 2yxcA1 LYS 60 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.92 2yxcA1 SER 61 H -0.06 -0.07 0.00 -0.55 8.46 7.79 2yxcA1 SER 61 HA -0.05 0.22 0.59 -0.75 4.49 4.49 2yxcA1 SER 61 HB2 -0.00 0.06 0.18 -0.04 3.95 4.15 2yxcA1 SER 61 HB3 -0.02 0.03 0.13 -0.04 3.93 4.04 2yxcA1 ALA 62 H 0.03 0.17 0.15 -0.55 8.40 8.20 2yxcA1 ALA 62 HA 0.18 0.17 0.41 -0.75 4.34 4.35 2yxcA1 ALA 62 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 2yxcA1 LYS 63 H 0.06 -0.13 -0.57 -0.55 8.42 7.22 2yxcA1 LYS 63 HA 0.01 0.56 0.93 -0.75 4.32 5.06 2yxcA1 LYS 63 HB2 0.04 -0.10 -0.00 -0.04 1.87 1.78 2yxcA1 LYS 63 HB3 0.05 -0.19 0.13 -0.04 1.79 1.74 2yxcA1 LYS 63 HG2 -0.02 0.39 -0.05 -0.04 1.46 1.74 2yxcA1 LYS 63 HG3 0.01 -0.11 -0.12 -0.04 1.46 1.19 2yxcA1 LYS 63 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 2yxcA1 LYS 63 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.56 2yxcA1 LYS 63 HE2 -0.01 0.12 0.00 -0.04 2.99 3.07 2yxcA1 LYS 63 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.94 2yxcA1 GLY 64 H 0.18 0.45 -0.29 -0.55 8.43 8.23 2yxcA1 GLY 64 HA2 0.18 0.06 0.38 -0.51 4.01 4.13 2yxcA1 GLY 64 HA3 0.18 0.10 0.19 -0.51 4.01 3.98 2yxcA1 TYR 65 H 0.31 0.58 0.24 -0.55 8.29 8.87 2yxcA1 TYR 65 HA 0.11 0.12 0.32 -0.75 4.56 4.36 2yxcA1 TYR 65 HB2 0.12 0.26 -0.02 -0.04 3.06 3.37 2yxcA1 TYR 65 HB3 0.12 -0.10 0.05 -0.04 2.98 3.01 2yxcA1 TYR 65 HD2 0.10 0.07 -0.11 -0.04 7.15 7.17 2yxcA1 TYR 65 HE2 0.04 -0.06 -0.08 -0.04 6.85 6.70 2yxcA1 TYR 66 H 0.36 0.13 -0.06 -0.55 8.29 8.17 2yxcA1 TYR 66 HA 0.11 0.08 0.38 -0.75 4.56 4.37 2yxcA1 TYR 66 HB2 0.10 -0.04 0.06 -0.04 3.06 3.14 2yxcA1 TYR 66 HB3 0.08 0.03 0.07 -0.04 2.98 3.13 2yxcA1 TYR 66 HD2 -0.02 0.00 -0.17 -0.04 7.15 6.92 2yxcA1 TYR 66 HE2 -0.27 0.01 -0.05 -0.04 6.85 6.50 2yxcA1 HIS 67 H 0.35 0.10 -0.36 -0.55 8.41 7.95 2yxcA1 HIS 67 HA 0.15 -0.00 0.38 -0.75 4.63 4.40 2yxcA1 HIS 67 HB2 0.12 0.24 0.16 -0.04 3.26 3.74 2yxcA1 HIS 67 HB3 0.11 0.11 0.03 -0.04 3.20 3.40 2yxcA1 HIS 67 HD2 0.08 0.07 -0.18 -0.04 6.97 6.89 2yxcA1 HIS 67 HE1 0.02 0.02 -0.04 -0.04 7.75 7.70 2yxcA1 ALA 68 H -0.03 0.42 -0.33 -0.55 8.40 7.92 2yxcA1 ALA 68 HA -0.32 0.04 0.32 -0.75 4.34 3.62 2yxcA1 ALA 68 HB3 -0.48 0.04 0.07 -0.04 1.41 1.00 2yxcA1 MET 69 H -0.29 0.37 -0.39 -0.55 8.47 7.62 2yxcA1 MET 69 HA -0.39 0.05 0.93 -0.75 4.52 4.36 2yxcA1 MET 69 HB2 -0.61 0.08 0.08 -0.04 2.15 1.66 2yxcA1 MET 69 HB3 -0.59 -0.06 0.11 -0.04 2.03 1.45 2yxcA1 MET 69 HG2 -0.64 0.29 0.01 -0.04 2.63 2.25 2yxcA1 MET 69 HG3 -0.58 -0.07 -0.03 -0.04 2.56 1.84 2yxcA1 MET 69 HE3 -0.45 -0.00 -0.04 -0.04 2.10 1.56 2yxcA1 HIS 70 H -0.23 0.33 0.03 -0.55 8.41 8.00 2yxcA1 HIS 70 HA -0.23 0.11 0.94 -0.75 4.63 4.69 2yxcA1 HIS 70 HB2 -0.55 0.07 0.03 -0.04 3.26 2.77 2yxcA1 HIS 70 HB3 -0.22 -0.03 0.01 -0.04 3.20 2.91 2yxcA1 HIS 70 HD2 -0.13 0.03 -0.03 -0.04 6.97 6.80 2yxcA1 HIS 70 HE1 -0.26 -0.05 -0.03 -0.04 7.75 7.38 2yxcA1 ASP 71 H -0.17 0.42 0.18 -0.55 8.40 8.29 2yxcA1 ASP 71 HA 0.02 0.09 0.37 -0.75 4.63 4.36 2yxcA1 ASP 71 HB2 -0.26 0.16 0.16 -0.04 2.71 2.73 2yxcA1 ASP 71 HB3 0.05 0.12 0.07 -0.04 2.70 2.90 2yxcA1 LYS 72 H 0.01 0.11 0.17 -0.55 8.42 8.16 2yxcA1 LYS 72 HA -0.04 0.09 0.80 -0.75 4.32 4.42 2yxcA1 LYS 72 HB2 0.01 0.01 0.05 -0.04 1.87 1.90 2yxcA1 LYS 72 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.84 2yxcA1 LYS 72 HG2 -0.01 0.02 -0.00 -0.04 1.46 1.43 2yxcA1 LYS 72 HG3 0.00 0.02 -0.01 -0.04 1.46 1.42 2yxcA1 LYS 72 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 2yxcA1 LYS 72 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 2yxcA1 LYS 72 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2yxcA1 LYS 72 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 2yxcA1 GLY 73 H -0.02 0.15 0.13 -0.55 8.43 8.14 2yxcA1 GLY 73 HA2 -0.02 0.03 0.29 -0.51 4.01 3.80 2yxcA1 GLY 73 HA3 -0.00 0.06 0.32 -0.51 4.01 3.89 2yxcA1 THR 74 H -0.06 -0.01 -0.32 -0.55 8.28 7.35 2yxcA1 THR 74 HA -0.04 0.14 0.67 -0.75 4.39 4.41 2yxcA1 THR 74 HB -0.11 -0.05 0.02 -0.04 4.32 4.15 2yxcA1 THR 74 HG23 -0.20 0.03 -0.22 -0.04 1.22 0.78 2yxcA1 LYS 75 H -0.17 0.12 0.11 -0.55 8.42 7.92 2yxcA1 LYS 75 HA -0.28 0.05 0.26 -0.75 4.32 3.60 2yxcA1 LYS 75 HB2 -0.30 -0.02 0.12 -0.04 1.87 1.62 2yxcA1 LYS 75 HB3 -0.71 0.00 0.08 -0.04 1.79 1.12 2yxcA1 LYS 75 HG2 -1.24 0.04 -0.13 -0.04 1.46 0.09 2yxcA1 LYS 75 HG3 -0.40 -0.02 0.06 -0.04 1.46 1.06 2yxcA1 LYS 75 HD2 -0.23 -0.03 0.02 -0.04 1.69 1.40 2yxcA1 LYS 75 HD3 -0.44 0.03 -0.01 -0.04 1.68 1.21 2yxcA1 LYS 75 HE2 -0.17 0.02 -0.02 -0.04 2.99 2.78 2yxcA1 LYS 75 HE3 -0.16 -0.01 0.00 -0.04 2.99 2.78 2yxcA1 PHE 76 H -0.24 0.10 -0.15 -0.55 8.34 7.49 2yxcA1 PHE 76 HA -0.06 0.12 0.75 -0.75 4.62 4.67 2yxcA1 PHE 76 HB2 -0.13 -0.00 0.00 -0.04 3.15 2.98 2yxcA1 PHE 76 HB3 -0.07 0.22 0.13 -0.04 3.06 3.29 2yxcA1 PHE 76 HD2 -0.23 0.01 0.01 -0.04 7.28 7.03 2yxcA1 PHE 76 HE2 -0.31 -0.03 -0.03 -0.04 7.38 6.97 2yxcA1 PHE 76 HZ -0.07 0.00 -0.03 -0.04 7.32 7.18 2yxcA1 LYS 77 H 0.06 0.11 0.06 -0.55 8.42 8.09 2yxcA1 LYS 77 HA -0.04 -0.05 0.37 -0.75 4.32 3.85 2yxcA1 LYS 77 HB2 -0.00 0.02 0.08 -0.04 1.87 1.93 2yxcA1 LYS 77 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.66 2yxcA1 LYS 77 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 2yxcA1 LYS 77 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 2yxcA1 LYS 77 HD2 -0.01 0.01 -0.19 -0.04 1.69 1.45 2yxcA1 LYS 77 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.53 2yxcA1 LYS 77 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.94 2yxcA1 LYS 77 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.94 2yxcA1 SER 78 H -0.10 0.03 0.19 -0.55 8.46 8.03 2yxcA1 SER 78 HA -0.17 0.30 0.69 -0.75 4.49 4.55 2yxcA1 SER 78 HB2 -0.26 -0.03 -0.30 -0.04 3.95 3.32 2yxcA1 SER 78 HB3 -0.21 0.12 0.01 -0.04 3.93 3.82 2yxcA1 CYS 79 H -0.28 0.25 0.23 -0.55 8.50 8.15 2yxcA1 CYS 79 HA -0.33 0.03 0.41 -0.75 4.58 3.94 2yxcA1 CYS 79 HB2 -0.41 0.18 0.26 -0.04 2.97 2.96 2yxcA1 CYS 79 HB3 -0.42 -0.02 0.08 -0.04 2.97 2.57 2yxcA1 VAL 80 H -0.29 0.46 0.01 -0.55 8.24 7.87 2yxcA1 VAL 80 HA -0.16 0.14 0.41 -0.75 4.13 3.77 2yxcA1 VAL 80 HB -0.11 0.13 0.11 -0.04 2.12 2.21 2yxcA1 VAL 80 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.87 2yxcA1 VAL 80 HG23 -0.15 0.05 0.12 -0.04 0.95 0.93 2yxcA1 GLY 81 H -0.13 0.09 -0.42 -0.55 8.43 7.42 2yxcA1 GLY 81 HA2 -0.03 0.03 0.30 -0.51 4.01 3.80 2yxcA1 GLY 81 HA3 -0.06 -0.02 0.27 -0.51 4.01 3.69 2yxcA1 CYS 82 H -0.07 0.75 -0.16 -0.55 8.50 8.47 2yxcA1 CYS 82 HA 0.01 -0.00 0.46 -0.75 4.58 4.30 2yxcA1 CYS 82 HB2 -0.01 -0.01 0.01 -0.04 2.97 2.92 2yxcA1 CYS 82 HB3 0.01 0.15 0.04 -0.04 2.97 3.12 2yxcA1 HIS 83 H 0.04 0.54 -0.20 -0.55 8.41 8.24 2yxcA1 HIS 83 HA -0.03 -0.03 0.39 -0.75 4.63 4.21 2yxcA1 HIS 83 HB2 -0.04 0.12 0.15 -0.04 3.26 3.45 2yxcA1 HIS 83 HB3 -0.03 -0.10 -0.08 -0.04 3.20 2.94 2yxcA1 HIS 83 HD2 -0.04 -0.12 -0.07 -0.04 6.97 6.69 2yxcA1 HIS 83 HE1 -0.07 -0.05 0.01 -0.04 7.75 7.60 2yxcA1 LEU 84 H 0.05 0.54 -0.31 -0.55 8.37 8.10 2yxcA1 LEU 84 HA 0.03 0.01 0.43 -0.75 4.35 4.06 2yxcA1 LEU 84 HB2 0.01 0.18 0.16 -0.04 1.64 1.95 2yxcA1 LEU 84 HB3 0.01 -0.08 -0.01 -0.04 1.64 1.52 2yxcA1 LEU 84 HG 0.02 0.24 0.04 -0.04 1.64 1.89 2yxcA1 LEU 84 HD13 0.00 -0.04 -0.06 -0.04 0.93 0.80 2yxcA1 LEU 84 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 2yxcA1 GLU 85 H 0.02 0.38 -0.19 -0.55 8.60 8.27 2yxcA1 GLU 85 HA 0.01 0.01 0.47 -0.75 4.29 4.02 2yxcA1 GLU 85 HB2 0.01 0.16 0.17 -0.04 2.09 2.39 2yxcA1 GLU 85 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 2yxcA1 GLU 85 HG2 0.00 0.14 0.09 -0.04 2.34 2.53 2yxcA1 GLU 85 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 2yxcA1 THR 86 H 0.02 0.40 -0.20 -0.55 8.28 7.95 2yxcA1 THR 86 HA -0.01 0.01 0.42 -0.75 4.39 4.06 2yxcA1 THR 86 HB -0.05 0.13 0.13 -0.04 4.32 4.49 2yxcA1 THR 86 HG23 -0.06 -0.03 -0.09 -0.04 1.22 1.00 2yxcA1 ALA 87 H -0.00 0.53 -0.20 -0.55 8.40 8.18 2yxcA1 ALA 87 HA -0.02 -0.05 0.32 -0.75 4.34 3.83 2yxcA1 ALA 87 HB3 -0.01 0.02 -0.10 -0.04 1.41 1.28 2yxcA1 GLY 88 H -0.00 0.42 -0.27 -0.55 8.43 8.03 2yxcA1 GLY 88 HA2 -0.00 0.07 0.30 -0.51 4.01 3.87 2yxcA1 GLY 88 HA3 -0.00 -0.03 0.39 -0.51 4.01 3.86 2yxcA1 ALA 89 H -0.00 0.13 0.20 -0.55 8.40 8.18 2yxcA1 ALA 89 HA 0.00 0.17 0.65 -0.75 4.34 4.41 2yxcA1 ALA 89 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.48 2yxcA1 ASP 90 H -0.00 0.59 -0.18 -0.55 8.40 8.26 2yxcA1 ASP 90 HA -0.00 0.01 0.59 -0.75 4.63 4.48 2yxcA1 ASP 90 HB2 -0.01 0.06 0.18 -0.04 2.71 2.89 2yxcA1 ASP 90 HB3 -0.01 0.19 0.28 -0.04 2.70 3.11 2yxcA1 ALA 91 H -0.00 0.24 0.26 -0.55 8.40 8.35 2yxcA1 ALA 91 HA 0.00 0.13 0.26 -0.75 4.34 3.98 2yxcA1 ALA 91 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2yxcA1 ALA 92 H -0.00 0.09 -0.11 -0.55 8.40 7.83 2yxcA1 ALA 92 HA -0.00 0.12 0.50 -0.75 4.34 4.21 2yxcA1 ALA 92 HB3 -0.01 0.02 0.07 -0.04 1.41 1.46 2yxcA1 LYS 93 H -0.01 0.10 -0.21 -0.55 8.42 7.74 2yxcA1 LYS 93 HA -0.03 0.06 0.51 -0.75 4.32 4.10 2yxcA1 LYS 93 HB2 -0.02 0.13 0.14 -0.04 1.87 2.09 2yxcA1 LYS 93 HB3 -0.03 0.04 -0.00 -0.04 1.79 1.75 2yxcA1 LYS 93 HG2 -0.02 -0.11 0.02 -0.04 1.46 1.31 2yxcA1 LYS 93 HG3 -0.03 0.09 0.04 -0.04 1.46 1.52 2yxcA1 LYS 93 HD2 -0.06 0.05 -0.01 -0.04 1.69 1.64 2yxcA1 LYS 93 HD3 -0.04 -0.04 0.03 -0.04 1.68 1.58 2yxcA1 LYS 93 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 2yxcA1 LYS 93 HE3 -0.04 0.04 -0.01 -0.04 2.99 2.95 2yxcA1 LYS 94 H -0.00 0.41 -0.28 -0.55 8.42 8.00 2yxcA1 LYS 94 HA 0.01 0.06 0.39 -0.75 4.32 4.03 2yxcA1 LYS 94 HB2 0.01 0.10 0.13 -0.04 1.87 2.07 2yxcA1 LYS 94 HB3 0.01 -0.04 -0.09 -0.04 1.79 1.64 2yxcA1 LYS 94 HG2 0.01 -0.00 -0.07 -0.04 1.46 1.36 2yxcA1 LYS 94 HG3 0.00 0.20 -0.23 -0.04 1.46 1.39 2yxcA1 LYS 94 HD2 0.01 -0.09 -0.16 -0.04 1.69 1.40 2yxcA1 LYS 94 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 2yxcA1 LYS 94 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2yxcA1 LYS 94 HE3 0.00 0.15 -0.08 -0.04 2.99 3.02 2yxcA1 LYS 95 H 0.00 0.47 -0.18 -0.55 8.42 8.16 2yxcA1 LYS 95 HA 0.02 -0.00 0.44 -0.75 4.32 4.03 2yxcA1 LYS 95 HB2 0.01 -0.02 0.15 -0.04 1.87 1.97 2yxcA1 LYS 95 HB3 0.00 0.12 0.24 -0.04 1.79 2.11 2yxcA1 LYS 95 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 2yxcA1 LYS 95 HG3 0.01 0.11 -0.18 -0.04 1.46 1.37 2yxcA1 LYS 95 HD2 0.03 -0.05 0.08 -0.04 1.69 1.70 2yxcA1 LYS 95 HD3 0.02 -0.07 0.05 -0.04 1.68 1.63 2yxcA1 LYS 95 HE2 0.02 -0.08 0.02 -0.04 2.99 2.91 2yxcA1 LYS 95 HE3 0.02 0.23 0.05 -0.04 2.99 3.25 2yxcA1 GLU 96 H -0.00 0.46 -0.08 -0.55 8.60 8.42 2yxcA1 GLU 96 HA -0.00 0.05 0.41 -0.75 4.29 3.99 2yxcA1 GLU 96 HB2 -0.03 0.06 0.18 -0.04 2.09 2.26 2yxcA1 GLU 96 HB3 -0.03 -0.05 0.03 -0.04 1.99 1.89 2yxcA1 GLU 96 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 2yxcA1 GLU 96 HG3 -0.01 0.20 0.11 -0.04 2.34 2.60 2yxcA1 LEU 97 H -0.00 0.49 -0.22 -0.55 8.37 8.08 2yxcA1 LEU 97 HA 0.02 0.09 0.70 -0.75 4.35 4.41 2yxcA1 LEU 97 HB2 -0.04 0.13 0.04 -0.04 1.64 1.73 2yxcA1 LEU 97 HB3 -0.20 -0.06 0.07 -0.04 1.64 1.41 2yxcA1 LEU 97 HG -0.10 -0.03 -0.01 -0.04 1.64 1.46 2yxcA1 LEU 97 HD13 -0.20 -0.01 -0.03 -0.04 0.93 0.65 2yxcA1 LEU 97 HD23 -0.29 -0.00 -0.08 -0.04 0.89 0.48 2yxcA1 THR 98 H 0.04 0.48 0.01 -0.55 8.28 8.26 2yxcA1 THR 98 HA 0.06 0.19 0.98 -0.75 4.39 4.87 2yxcA1 THR 98 HB 0.04 -0.06 0.11 -0.04 4.32 4.37 2yxcA1 THR 98 HG23 0.07 -0.01 -0.28 -0.04 1.22 0.95 2yxcA1 GLY 99 H 0.04 0.23 0.04 -0.55 8.43 8.19 2yxcA1 GLY 99 HA2 0.05 -0.05 0.43 -0.51 4.01 3.93 2yxcA1 GLY 99 HA3 0.05 0.16 0.36 -0.51 4.01 4.07 2yxcA1 CYS 100 H 0.07 0.06 0.20 -0.55 8.50 8.28 2yxcA1 CYS 100 HA 0.18 0.14 0.47 -0.75 4.58 4.61 2yxcA1 CYS 100 HB2 0.05 -0.04 0.07 -0.04 2.97 3.00 2yxcA1 CYS 100 HB3 0.05 -0.02 0.08 -0.04 2.97 3.04 2yxcA1 LYS 101 H 0.06 0.14 -0.02 -0.55 8.42 8.05 2yxcA1 LYS 101 HA 0.10 0.27 0.41 -0.75 4.32 4.35 2yxcA1 LYS 101 HB2 0.04 0.03 0.06 -0.04 1.87 1.95 2yxcA1 LYS 101 HB3 0.03 0.05 -0.08 -0.04 1.79 1.74 2yxcA1 LYS 101 HG2 0.03 -0.10 -0.03 -0.04 1.46 1.32 2yxcA1 LYS 101 HG3 0.03 0.02 -0.21 -0.04 1.46 1.25 2yxcA1 LYS 101 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 2yxcA1 LYS 101 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 2yxcA1 LYS 101 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2yxcA1 LYS 101 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.90 2yxcA1 GLY 102 H 0.06 0.09 0.15 -0.55 8.43 8.18 2yxcA1 GLY 102 HA2 0.03 -0.09 0.37 -0.51 4.01 3.82 2yxcA1 GLY 102 HA3 0.03 0.01 0.44 -0.51 4.01 3.97 2yxcA1 SER 103 H 0.07 0.47 -0.23 -0.55 8.46 8.22 2yxcA1 SER 103 HA 0.02 0.20 0.86 -0.75 4.49 4.82 2yxcA1 SER 103 HB2 0.03 0.07 0.03 -0.04 3.95 4.04 2yxcA1 SER 103 HB3 0.05 0.01 -0.09 -0.04 3.93 3.86 2yxcA1 LYS 104 H 0.00 0.79 0.30 -0.55 8.42 8.96 2yxcA1 LYS 104 HA -0.01 0.04 0.44 -0.75 4.32 4.04 2yxcA1 LYS 104 HB2 -0.01 0.12 0.14 -0.04 1.87 2.07 2yxcA1 LYS 104 HB3 -0.03 -0.06 0.09 -0.04 1.79 1.76 2yxcA1 LYS 104 HG2 -0.02 0.01 0.09 -0.04 1.46 1.50 2yxcA1 LYS 104 HG3 -0.04 -0.04 0.02 -0.04 1.46 1.35 2yxcA1 LYS 104 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.63 2yxcA1 LYS 104 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.60 2yxcA1 LYS 104 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2yxcA1 LYS 104 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2yxcA1 CYS 105 H -0.03 0.06 -0.31 -0.55 8.50 7.67 2yxcA1 CYS 105 HA -0.10 0.14 0.83 -0.75 4.58 4.69 2yxcA1 CYS 105 HB2 -0.23 0.04 0.01 -0.04 2.97 2.75 2yxcA1 CYS 105 HB3 -0.45 -0.01 -0.05 -0.04 2.97 2.41 2yxcA1 HIS 106 H 0.01 0.08 -0.14 -0.55 8.41 7.82 2yxcA1 HIS 106 HA 0.04 0.20 0.86 -0.75 4.63 4.98 2yxcA1 HIS 106 HB2 0.05 0.01 -0.08 -0.04 3.26 3.20 2yxcA1 HIS 106 HB3 0.05 0.05 0.01 -0.04 3.20 3.26 2yxcA1 HIS 106 HD2 0.09 0.05 -0.01 -0.04 6.97 7.06 2yxcA1 HIS 106 HE1 0.11 0.11 -0.03 -0.04 7.75 7.90 2yxcA1 SER 107 H 0.11 0.17 0.01 -0.55 8.46 8.21 2yxcA1 SER 107 HA 0.05 0.21 0.25 -0.75 4.49 4.25 2yxcA1 SER 107 HB2 0.04 0.00 0.07 -0.04 3.95 4.01 2yxcA1 SER 107 HB3 0.05 0.08 0.03 -0.04 3.93 4.04