============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 7 0.900 10.354 -6.082 -2.924 -99.200 -91.000 TYR 8 0.840 1.863 -9.634 -2.778 -99.200 -91.000 PHE 9 1.000 2.523 1.113 -2.073 -99.200 -91.000 TYR 10 0.840 2.300 -3.703 3.802 -99.200 -91.000 PHE 19 1.000 -4.918 7.018 2.956 -99.200 -91.000 TYR 20 0.840 3.889 3.400 8.038 -99.200 -91.000 TYR 23 0.840 9.771 -1.341 0.136 -99.200 -91.000 HIS 34 0.900 4.921 -2.227 16.507 -99.200 -91.000 TYR 42 0.840 11.643 12.151 22.131 -99.200 -91.000 HIS 55 0.900 -5.549 2.331 -1.126 -99.200 -91.000 PHE 59 1.000 2.827 -2.370 -6.799 -99.200 -91.000 PHE 72 1.000 0.117 5.042 -2.902 -99.200 -91.000 TYR 83 0.840 -2.261 4.237 -7.800 -99.200 -91.000 PHE 87 1.000 -5.379 -3.902 -8.970 -99.200 -91.000 HIS 88 0.900 -10.337 -4.021 -3.743 -99.200 -91.000 HIS 91 0.900 -9.777 -10.257 -7.819 -99.200 -91.000 HIS 92 0.900 -13.083 -12.592 -14.465 -99.200 -91.000 HIS 93 0.900 -6.992 -16.372 -10.249 -99.200 -91.000 HIS 94 0.900 -6.206 -14.825 -19.093 -99.200 -91.000 HIS 95 0.900 -1.889 -20.034 -15.478 -99.200 -91.000 HIS 96 0.900 0.282 -17.807 -21.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ywlA10 MET 1 HA -0.02 -0.07 0.14 -0.75 4.52 3.82 1ywlA10 MET 1 HB2 -0.01 0.01 0.02 -0.04 2.15 2.13 1ywlA10 MET 1 HB3 -0.02 -0.10 0.08 -0.04 2.03 1.95 1ywlA10 MET 1 HG2 -0.01 -0.03 0.06 -0.04 2.63 2.61 1ywlA10 MET 1 HG3 -0.00 0.01 0.04 -0.04 2.56 2.57 1ywlA10 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 1ywlA10 GLU 2 H -0.04 0.02 0.07 -0.55 8.60 8.11 1ywlA10 GLU 2 HA -0.09 -0.01 0.33 -0.75 4.29 3.77 1ywlA10 GLU 2 HB2 -0.05 0.03 -0.04 -0.04 2.09 1.99 1ywlA10 GLU 2 HB3 -0.07 -0.04 0.09 -0.04 1.99 1.93 1ywlA10 GLU 2 HG2 -0.04 -0.01 0.10 -0.04 2.34 2.34 1ywlA10 GLU 2 HG3 -0.04 0.04 0.05 -0.04 2.34 2.35 1ywlA10 ASN 3 H -0.14 0.01 0.20 -0.55 8.53 8.05 1ywlA10 ASN 3 HA -0.16 0.28 0.95 -0.75 4.76 5.07 1ywlA10 ASN 3 HB2 -0.25 -0.32 0.27 -0.04 2.88 2.55 1ywlA10 ASN 3 HB3 -0.51 0.13 0.14 -0.04 2.79 2.50 1ywlA10 ASN 3 HD21 -0.48 0.04 0.00 -0.04 7.03 6.55 1ywlA10 ASN 3 HD22 -1.15 0.05 0.01 -0.04 7.74 6.61 1ywlA10 LYS 4 H -0.05 0.22 0.07 -0.55 8.42 8.10 1ywlA10 LYS 4 HA -0.04 0.19 0.69 -0.75 4.32 4.41 1ywlA10 LYS 4 HB2 -0.03 0.03 -0.19 -0.04 1.87 1.63 1ywlA10 LYS 4 HB3 -0.02 0.02 -0.04 -0.04 1.79 1.71 1ywlA10 LYS 4 HG2 -0.01 -0.02 0.12 -0.04 1.46 1.51 1ywlA10 LYS 4 HG3 -0.02 0.01 0.16 -0.04 1.46 1.57 1ywlA10 LYS 4 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 1ywlA10 LYS 4 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.63 1ywlA10 LYS 4 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1ywlA10 LYS 4 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1ywlA10 LYS 5 H -0.01 0.24 0.07 -0.55 8.42 8.17 1ywlA10 LYS 5 HA -0.03 0.11 0.54 -0.75 4.32 4.20 1ywlA10 LYS 5 HB2 0.02 -0.02 -0.34 -0.04 1.87 1.48 1ywlA10 LYS 5 HB3 0.05 -0.01 -0.07 -0.04 1.79 1.72 1ywlA10 LYS 5 HG2 -0.00 0.05 0.23 -0.04 1.46 1.70 1ywlA10 LYS 5 HG3 0.01 0.02 0.05 -0.04 1.46 1.51 1ywlA10 LYS 5 HD2 0.02 -0.09 0.09 -0.04 1.69 1.66 1ywlA10 LYS 5 HD3 0.02 0.01 0.07 -0.04 1.68 1.74 1ywlA10 LYS 5 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 1ywlA10 LYS 5 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.94 1ywlA10 SER 6 H -0.05 0.09 0.13 -0.55 8.46 8.08 1ywlA10 SER 6 HA -0.08 0.07 0.35 -0.75 4.49 4.09 1ywlA10 SER 6 HB2 0.13 0.11 -0.14 -0.04 3.95 4.01 1ywlA10 SER 6 HB3 0.06 0.18 0.09 -0.04 3.93 4.22 1ywlA10 HIS 7 H 0.15 0.51 0.16 -0.55 8.41 8.70 1ywlA10 HIS 7 HA 0.22 0.15 0.75 -0.75 4.63 5.00 1ywlA10 HIS 7 HB2 0.22 -0.02 0.04 -0.04 3.26 3.47 1ywlA10 HIS 7 HB3 0.36 -0.01 -0.19 -0.04 3.20 3.32 1ywlA10 HIS 7 HD2 0.22 0.09 -0.13 -0.04 6.97 7.10 1ywlA10 HIS 7 HE1 0.10 -0.03 -0.09 -0.04 7.75 7.68 1ywlA10 TYR 8 H 0.40 0.39 0.08 -0.55 8.29 8.62 1ywlA10 TYR 8 HA -0.11 -0.01 0.96 -0.75 4.56 4.65 1ywlA10 TYR 8 HB2 0.09 0.27 0.35 -0.04 3.06 3.73 1ywlA10 TYR 8 HB3 0.09 0.03 0.06 -0.04 2.98 3.12 1ywlA10 TYR 8 HD2 0.00 0.02 -0.11 -0.04 7.15 7.02 1ywlA10 TYR 8 HE2 0.00 0.04 -0.08 -0.04 6.85 6.76 1ywlA10 PHE 9 H -0.27 0.27 0.14 -0.55 8.34 7.93 1ywlA10 PHE 9 HA -0.16 0.32 0.81 -0.75 4.62 4.83 1ywlA10 PHE 9 HB2 -0.27 -0.02 -0.01 -0.04 3.15 2.80 1ywlA10 PHE 9 HB3 -0.24 -0.07 0.07 -0.04 3.06 2.78 1ywlA10 PHE 9 HD2 -0.01 -0.05 -0.27 -0.04 7.28 6.92 1ywlA10 PHE 9 HE2 -0.69 -0.01 -0.19 -0.04 7.38 6.44 1ywlA10 PHE 9 HZ -1.02 0.03 -0.17 -0.04 7.32 6.11 1ywlA10 TYR 10 H -0.85 0.56 0.33 -0.55 8.29 7.78 1ywlA10 TYR 10 HA 0.08 0.15 0.84 -0.75 4.56 4.87 1ywlA10 TYR 10 HB2 0.01 0.06 -0.01 -0.04 3.06 3.09 1ywlA10 TYR 10 HB3 0.03 0.01 -0.10 -0.04 2.98 2.87 1ywlA10 TYR 10 HD2 -0.01 0.06 -0.10 -0.04 7.15 7.06 1ywlA10 TYR 10 HE2 -0.05 -0.02 -0.10 -0.04 6.85 6.64 1ywlA10 VAL 11 H 0.24 0.15 0.10 -0.55 8.24 8.19 1ywlA10 VAL 11 HA 0.03 0.09 0.75 -0.75 4.13 4.24 1ywlA10 VAL 11 HB 0.46 -0.05 0.01 -0.04 2.12 2.50 1ywlA10 VAL 11 HG13 0.31 0.04 -0.15 -0.04 0.97 1.12 1ywlA10 VAL 11 HG23 0.29 0.01 -0.17 -0.04 0.95 1.03 1ywlA10 LEU 12 H 0.22 0.35 -0.01 -0.55 8.37 8.39 1ywlA10 LEU 12 HA 0.16 0.43 1.06 -0.75 4.35 5.24 1ywlA10 LEU 12 HB2 0.27 0.28 0.17 -0.04 1.64 2.32 1ywlA10 LEU 12 HB3 0.14 -0.01 -0.02 -0.04 1.64 1.71 1ywlA10 LEU 12 HG 0.12 0.02 -0.10 -0.04 1.64 1.63 1ywlA10 LEU 12 HD13 0.07 -0.01 -0.37 -0.04 0.93 0.58 1ywlA10 LEU 12 HD23 0.28 0.01 -0.25 -0.04 0.89 0.88 1ywlA10 LEU 13 H 0.08 0.29 0.37 -0.55 8.37 8.57 1ywlA10 LEU 13 HA 0.02 0.47 1.06 -0.75 4.35 5.14 1ywlA10 LEU 13 HB2 0.01 -0.00 -0.05 -0.04 1.64 1.55 1ywlA10 LEU 13 HB3 0.02 -0.07 0.06 -0.04 1.64 1.61 1ywlA10 LEU 13 HG -0.12 -0.05 0.08 -0.04 1.64 1.52 1ywlA10 LEU 13 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.74 1ywlA10 LEU 13 HD23 -0.03 0.01 -0.27 -0.04 0.89 0.55 1ywlA10 CYS 14 H -0.06 0.17 0.19 -0.55 8.50 8.25 1ywlA10 CYS 14 HA -0.02 0.52 0.96 -0.75 4.58 5.29 1ywlA10 CYS 14 HB2 -0.03 -0.26 0.08 -0.04 2.97 2.72 1ywlA10 CYS 14 HB3 -0.02 -0.10 0.19 -0.04 2.97 2.99 1ywlA10 GLN 15 H -0.02 0.15 0.17 -0.55 8.47 8.22 1ywlA10 GLN 15 HA -0.02 0.16 0.39 -0.75 4.36 4.13 1ywlA10 GLN 15 HB2 -0.02 -0.12 0.20 -0.04 2.15 2.18 1ywlA10 GLN 15 HB3 -0.02 0.08 0.04 -0.04 2.02 2.09 1ywlA10 GLN 15 HG2 -0.01 -0.02 0.15 -0.04 2.40 2.47 1ywlA10 GLN 15 HG3 -0.01 0.01 0.09 -0.04 2.39 2.44 1ywlA10 GLN 15 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.93 1ywlA10 GLN 15 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.66 1ywlA10 ASP 16 H -0.02 0.05 0.04 -0.55 8.40 7.92 1ywlA10 ASP 16 HA -0.02 0.09 0.31 -0.75 4.63 4.26 1ywlA10 ASP 16 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.75 1ywlA10 ASP 16 HB3 -0.02 -0.11 -0.02 -0.04 2.70 2.51 1ywlA10 GLY 17 H -0.06 -0.21 -0.90 -0.55 8.43 6.71 1ywlA10 GLY 17 HA2 -0.14 0.16 0.25 -0.51 4.01 3.77 1ywlA10 GLY 17 HA3 -0.12 0.17 0.79 -0.51 4.01 4.34 1ywlA10 SER 18 H -0.07 -0.19 0.01 -0.55 8.46 7.66 1ywlA10 SER 18 HA -0.05 0.17 0.49 -0.75 4.49 4.34 1ywlA10 SER 18 HB2 -0.01 -0.12 0.05 -0.04 3.95 3.82 1ywlA10 SER 18 HB3 0.03 0.06 -0.11 -0.04 3.93 3.87 1ywlA10 PHE 19 H 0.19 0.18 0.16 -0.55 8.34 8.31 1ywlA10 PHE 19 HA 0.14 0.35 1.03 -0.75 4.62 5.39 1ywlA10 PHE 19 HB2 0.13 -0.03 0.13 -0.04 3.15 3.34 1ywlA10 PHE 19 HB3 0.19 -0.01 -0.04 -0.04 3.06 3.15 1ywlA10 PHE 19 HD2 0.15 0.01 -0.02 -0.04 7.28 7.37 1ywlA10 PHE 19 HE2 0.10 -0.04 -0.04 -0.04 7.38 7.37 1ywlA10 PHE 19 HZ 0.10 0.01 -0.01 -0.04 7.32 7.38 1ywlA10 TYR 20 H 0.37 0.51 0.16 -0.55 8.29 8.78 1ywlA10 TYR 20 HA 0.07 0.12 0.73 -0.75 4.56 4.73 1ywlA10 TYR 20 HB2 0.06 0.02 -0.24 -0.04 3.06 2.86 1ywlA10 TYR 20 HB3 0.06 0.00 0.03 -0.04 2.98 3.03 1ywlA10 TYR 20 HD2 0.02 -0.03 -0.04 -0.04 7.15 7.06 1ywlA10 TYR 20 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.69 1ywlA10 GLY 21 H -0.28 0.17 0.11 -0.55 8.43 7.90 1ywlA10 GLY 21 HA2 -0.26 0.33 1.15 -0.51 4.01 4.71 1ywlA10 GLY 21 HA3 -0.48 -0.07 0.23 -0.51 4.01 3.19 1ywlA10 GLY 22 H -1.29 0.47 0.33 -0.55 8.43 7.40 1ywlA10 GLY 22 HA2 -0.53 0.13 0.67 -0.51 4.01 3.78 1ywlA10 GLY 22 HA3 -0.61 0.05 0.25 -0.51 4.01 3.19 1ywlA10 TYR 23 H -0.37 0.20 0.07 -0.55 8.29 7.63 1ywlA10 TYR 23 HA -0.15 0.46 0.89 -0.75 4.56 5.01 1ywlA10 TYR 23 HB2 0.10 -0.02 -0.13 -0.04 3.06 2.97 1ywlA10 TYR 23 HB3 -0.05 -0.01 -0.16 -0.04 2.98 2.72 1ywlA10 TYR 23 HD2 -0.20 -0.02 -0.02 -0.04 7.15 6.86 1ywlA10 TYR 23 HE2 -0.15 0.01 0.00 -0.04 6.85 6.68 1ywlA10 THR 24 H 0.28 0.62 0.26 -0.55 8.28 8.89 1ywlA10 THR 24 HA 0.18 0.12 0.47 -0.75 4.39 4.40 1ywlA10 THR 24 HB -0.05 0.02 -0.51 -0.04 4.32 3.74 1ywlA10 THR 24 HG23 0.11 0.01 -0.33 -0.04 1.22 0.96 1ywlA10 THR 25 H 0.03 0.26 0.11 -0.55 8.28 8.14 1ywlA10 THR 25 HA -0.08 0.08 0.97 -0.75 4.39 4.61 1ywlA10 THR 25 HB -0.10 -0.24 -0.38 -0.04 4.32 3.56 1ywlA10 THR 25 HG23 0.04 -0.09 -0.31 -0.04 1.22 0.82 1ywlA10 GLU 26 H -0.17 0.10 0.21 -0.55 8.60 8.19 1ywlA10 GLU 26 HA -0.13 -0.06 0.50 -0.75 4.29 3.84 1ywlA10 GLU 26 HB2 -0.07 0.45 -0.23 -0.04 2.09 2.21 1ywlA10 GLU 26 HB3 -0.06 -0.07 0.45 -0.04 1.99 2.26 1ywlA10 GLU 26 HG2 -0.09 -0.16 0.17 -0.04 2.34 2.22 1ywlA10 GLU 26 HG3 -0.06 0.09 0.01 -0.04 2.34 2.34 1ywlA10 PRO 27 HA -0.14 0.14 0.45 -0.51 4.44 4.38 1ywlA10 PRO 27 HB2 -0.33 0.09 -0.08 -0.04 2.28 1.92 1ywlA10 PRO 27 HB3 -0.62 0.09 -0.02 -0.04 2.02 1.43 1ywlA10 PRO 27 HG2 -0.28 0.08 0.05 -0.04 2.03 1.85 1ywlA10 PRO 27 HG3 -0.51 0.13 0.02 -0.04 2.03 1.63 1ywlA10 PRO 27 HD2 -0.18 0.08 0.25 -0.04 3.68 3.79 1ywlA10 PRO 27 HD3 -0.21 0.00 0.21 -0.04 3.65 3.62 1ywlA10 GLU 28 H -0.12 0.13 -0.06 -0.55 8.60 8.01 1ywlA10 GLU 28 HA -0.07 0.11 0.32 -0.75 4.29 3.90 1ywlA10 GLU 28 HB2 -0.07 -0.06 0.07 -0.04 2.09 1.99 1ywlA10 GLU 28 HB3 -0.05 0.07 -0.02 -0.04 1.99 1.95 1ywlA10 GLU 28 HG2 -0.08 -0.03 0.07 -0.04 2.34 2.26 1ywlA10 GLU 28 HG3 -0.07 0.02 0.05 -0.04 2.34 2.30 1ywlA10 ARG 29 H -0.06 0.11 -0.40 -0.55 8.46 7.56 1ywlA10 ARG 29 HA -0.02 0.10 0.45 -0.75 4.34 4.11 1ywlA10 ARG 29 HB2 -0.04 0.08 0.12 -0.04 1.90 2.02 1ywlA10 ARG 29 HB3 -0.02 0.06 -0.06 -0.04 1.80 1.74 1ywlA10 ARG 29 HG2 -0.02 0.03 0.00 -0.04 1.67 1.64 1ywlA10 ARG 29 HG3 -0.03 -0.05 -0.02 -0.04 1.67 1.52 1ywlA10 ARG 29 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.14 1ywlA10 ARG 29 HD3 -0.03 0.04 0.04 -0.04 3.22 3.23 1ywlA10 ARG 30 H -0.04 0.27 -0.03 -0.55 8.46 8.11 1ywlA10 ARG 30 HA 0.00 0.03 0.32 -0.75 4.34 3.94 1ywlA10 ARG 30 HB2 -0.03 0.08 0.13 -0.04 1.90 2.04 1ywlA10 ARG 30 HB3 -0.03 0.03 0.02 -0.04 1.80 1.78 1ywlA10 ARG 30 HG2 0.02 -0.00 0.04 -0.04 1.67 1.68 1ywlA10 ARG 30 HG3 0.00 -0.00 -0.00 -0.04 1.67 1.63 1ywlA10 ARG 30 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 1ywlA10 ARG 30 HD3 0.04 -0.04 -0.11 -0.04 3.22 3.07 1ywlA10 LEU 31 H -0.04 0.96 -0.29 -0.55 8.37 8.46 1ywlA10 LEU 31 HA 0.00 0.04 0.37 -0.75 4.35 4.01 1ywlA10 LEU 31 HB2 -0.05 0.11 -0.00 -0.04 1.64 1.65 1ywlA10 LEU 31 HB3 -0.02 0.03 0.09 -0.04 1.64 1.70 1ywlA10 LEU 31 HG -0.03 -0.01 -0.01 -0.04 1.64 1.55 1ywlA10 LEU 31 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.79 1ywlA10 LEU 31 HD23 0.01 0.01 -0.11 -0.04 0.89 0.77 1ywlA10 THR 32 H -0.00 0.46 0.01 -0.55 8.28 8.19 1ywlA10 THR 32 HA 0.02 0.02 0.44 -0.75 4.39 4.12 1ywlA10 THR 32 HB -0.00 -0.01 0.14 -0.04 4.32 4.40 1ywlA10 THR 32 HG23 -0.01 0.06 0.12 -0.04 1.22 1.35 1ywlA10 GLU 33 H 0.02 0.50 -0.55 -0.55 8.60 8.02 1ywlA10 GLU 33 HA 0.01 -0.01 0.35 -0.75 4.29 3.88 1ywlA10 GLU 33 HB2 0.01 0.06 -0.03 -0.04 2.09 2.08 1ywlA10 GLU 33 HB3 0.03 0.14 0.05 -0.04 1.99 2.17 1ywlA10 GLU 33 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.26 1ywlA10 GLU 33 HG3 0.01 -0.02 0.10 -0.04 2.34 2.38 1ywlA10 HIS 34 H 0.12 0.55 -0.41 -0.55 8.41 8.12 1ywlA10 HIS 34 HA -0.01 0.08 0.83 -0.75 4.63 4.77 1ywlA10 HIS 34 HB2 -0.00 -0.07 0.07 -0.04 3.26 3.22 1ywlA10 HIS 34 HB3 -0.01 0.21 0.18 -0.04 3.20 3.54 1ywlA10 HIS 34 HD2 -0.01 -0.07 0.03 -0.04 6.97 6.87 1ywlA10 HIS 34 HE1 -0.02 0.01 -0.07 -0.04 7.75 7.63 1ywlA10 ASN 35 H 0.04 0.21 -0.13 -0.55 8.53 8.11 1ywlA10 ASN 35 HA -0.20 0.13 0.65 -0.75 4.76 4.59 1ywlA10 ASN 35 HB2 0.04 -0.01 0.15 -0.04 2.88 3.01 1ywlA10 ASN 35 HB3 -0.01 -0.02 0.17 -0.04 2.79 2.89 1ywlA10 ASN 35 HD21 0.08 -0.00 -0.05 -0.04 7.03 7.02 1ywlA10 ASN 35 HD22 0.08 -0.00 -0.01 -0.04 7.74 7.77 1ywlA10 SER 36 H -0.07 0.04 -0.80 -0.55 8.46 7.09 1ywlA10 SER 36 HA -0.03 0.11 0.65 -0.75 4.49 4.46 1ywlA10 SER 36 HB2 -0.02 0.11 0.04 -0.04 3.95 4.04 1ywlA10 SER 36 HB3 -0.03 -0.02 -0.01 -0.04 3.93 3.83 1ywlA10 GLY 37 H -0.08 0.10 -0.14 -0.55 8.43 7.77 1ywlA10 GLY 37 HA2 -0.07 0.07 0.23 -0.51 4.01 3.72 1ywlA10 GLY 37 HA3 -0.04 0.06 0.48 -0.51 4.01 4.00 1ywlA10 THR 38 H -0.14 0.30 0.14 -0.55 8.28 8.04 1ywlA10 THR 38 HA -0.03 0.11 0.97 -0.75 4.39 4.67 1ywlA10 THR 38 HB -0.01 0.02 0.07 -0.04 4.32 4.37 1ywlA10 THR 38 HG23 -0.01 0.01 0.06 -0.04 1.22 1.24 1ywlA10 GLY 39 H -0.02 0.12 0.18 -0.55 8.43 8.16 1ywlA10 GLY 39 HA2 -0.03 0.20 0.72 -0.51 4.01 4.38 1ywlA10 GLY 39 HA3 -0.02 0.01 0.30 -0.51 4.01 3.78 1ywlA10 ALA 40 H -0.03 0.34 0.17 -0.55 8.40 8.33 1ywlA10 ALA 40 HA 0.00 0.08 0.46 -0.75 4.34 4.13 1ywlA10 ALA 40 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 1ywlA10 LYS 41 H 0.02 0.12 0.13 -0.55 8.42 8.14 1ywlA10 LYS 41 HA -0.11 0.26 0.91 -0.75 4.32 4.62 1ywlA10 LYS 41 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 1ywlA10 LYS 41 HB3 -0.00 0.01 0.00 -0.04 1.79 1.76 1ywlA10 LYS 41 HG2 0.05 0.02 -0.00 -0.04 1.46 1.49 1ywlA10 LYS 41 HG3 0.09 -0.10 0.00 -0.04 1.46 1.41 1ywlA10 LYS 41 HD2 0.30 0.02 -0.18 -0.04 1.69 1.79 1ywlA10 LYS 41 HD3 0.11 0.01 -0.03 -0.04 1.68 1.73 1ywlA10 LYS 41 HE2 0.10 -0.01 -0.05 -0.04 2.99 2.99 1ywlA10 LYS 41 HE3 0.18 0.03 -0.08 -0.04 2.99 3.09 1ywlA10 TYR 42 H 0.06 -0.09 -0.05 -0.55 8.29 7.66 1ywlA10 TYR 42 HA 0.01 0.05 0.30 -0.75 4.56 4.16 1ywlA10 TYR 42 HB2 0.01 -0.08 -0.38 -0.04 3.06 2.56 1ywlA10 TYR 42 HB3 0.01 0.01 0.20 -0.04 2.98 3.16 1ywlA10 TYR 42 HD2 0.00 -0.10 0.00 -0.04 7.15 7.02 1ywlA10 TYR 42 HE2 0.00 -0.04 0.03 -0.04 6.85 6.80 1ywlA10 THR 43 H 0.06 -0.00 0.04 -0.55 8.28 7.83 1ywlA10 THR 43 HA 0.07 0.19 0.58 -0.75 4.39 4.47 1ywlA10 THR 43 HB 0.05 -0.12 0.01 -0.04 4.32 4.21 1ywlA10 THR 43 HG23 0.04 0.03 -0.06 -0.04 1.22 1.19 1ywlA10 ARG 44 H 0.03 0.08 0.08 -0.55 8.46 8.09 1ywlA10 ARG 44 HA 0.02 0.23 0.60 -0.75 4.34 4.43 1ywlA10 ARG 44 HB2 0.04 -0.09 0.01 -0.04 1.90 1.82 1ywlA10 ARG 44 HB3 0.05 0.13 0.03 -0.04 1.80 1.97 1ywlA10 ARG 44 HG2 0.19 0.06 -0.01 -0.04 1.67 1.87 1ywlA10 ARG 44 HG3 0.07 0.10 0.03 -0.04 1.67 1.83 1ywlA10 ARG 44 HD2 0.03 -0.00 -0.16 -0.04 3.22 3.04 1ywlA10 ARG 44 HD3 0.05 -0.09 -0.07 -0.04 3.22 3.08 1ywlA10 LEU 45 H 0.03 -0.20 -0.63 -0.55 8.37 7.02 1ywlA10 LEU 45 HA -0.01 0.06 0.22 -0.75 4.35 3.87 1ywlA10 LEU 45 HB2 0.06 -0.14 -0.03 -0.04 1.64 1.48 1ywlA10 LEU 45 HB3 0.04 -0.02 -0.03 -0.04 1.64 1.60 1ywlA10 LEU 45 HG 0.05 0.01 -0.05 -0.04 1.64 1.61 1ywlA10 LEU 45 HD13 0.01 0.01 -0.16 -0.04 0.93 0.75 1ywlA10 LEU 45 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.66 1ywlA10 ALA 46 H 0.01 0.03 -0.23 -0.55 8.40 7.67 1ywlA10 ALA 46 HA 0.00 -0.07 0.31 -0.75 4.34 3.82 1ywlA10 ALA 46 HB3 -0.02 -0.00 -0.03 -0.04 1.41 1.32 1ywlA10 LYS 47 H -0.01 -0.03 0.16 -0.55 8.42 8.00 1ywlA10 LYS 47 HA 0.01 0.23 0.45 -0.75 4.32 4.26 1ywlA10 LYS 47 HB2 -0.01 -0.15 0.24 -0.04 1.87 1.91 1ywlA10 LYS 47 HB3 0.00 -0.04 0.09 -0.04 1.79 1.80 1ywlA10 LYS 47 HG2 -0.00 0.04 0.07 -0.04 1.46 1.52 1ywlA10 LYS 47 HG3 -0.00 0.13 0.10 -0.04 1.46 1.64 1ywlA10 LYS 47 HD2 -0.00 -0.07 0.10 -0.04 1.69 1.68 1ywlA10 LYS 47 HD3 -0.00 -0.02 0.07 -0.04 1.68 1.68 1ywlA10 LYS 47 HE2 -0.01 0.07 0.03 -0.04 2.99 3.04 1ywlA10 LYS 47 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.95 1ywlA10 ARG 48 H -0.02 -0.03 0.05 -0.55 8.46 7.91 1ywlA10 ARG 48 HA -0.05 -0.07 0.25 -0.75 4.34 3.72 1ywlA10 ARG 48 HB2 -0.10 -0.08 -0.42 -0.04 1.90 1.26 1ywlA10 ARG 48 HB3 -0.13 0.23 0.06 -0.04 1.80 1.93 1ywlA10 ARG 48 HG2 -0.09 -0.02 -0.06 -0.04 1.67 1.46 1ywlA10 ARG 48 HG3 -0.18 -0.06 -0.09 -0.04 1.67 1.29 1ywlA10 ARG 48 HD2 -0.15 0.06 -0.00 -0.04 3.22 3.09 1ywlA10 ARG 48 HD3 -0.22 -0.03 -0.10 -0.04 3.22 2.84 1ywlA10 ARG 49 H -0.01 -0.10 -0.20 -0.55 8.46 7.60 1ywlA10 ARG 49 HA 0.02 0.20 0.40 -0.75 4.34 4.20 1ywlA10 ARG 49 HB2 0.00 -0.11 0.07 -0.04 1.90 1.82 1ywlA10 ARG 49 HB3 0.00 -0.01 -0.05 -0.04 1.80 1.70 1ywlA10 ARG 49 HG2 0.04 0.05 0.02 -0.04 1.67 1.73 1ywlA10 ARG 49 HG3 0.03 0.04 -0.03 -0.04 1.67 1.67 1ywlA10 ARG 49 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 1ywlA10 ARG 49 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1ywlA10 PRO 50 HA -0.00 0.10 0.54 -0.51 4.44 4.56 1ywlA10 PRO 50 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.25 1ywlA10 PRO 50 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 1ywlA10 PRO 50 HG2 -0.01 -0.14 0.14 -0.04 2.03 1.98 1ywlA10 PRO 50 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 1ywlA10 PRO 50 HD2 -0.01 -0.10 0.10 -0.04 3.68 3.63 1ywlA10 PRO 50 HD3 -0.01 0.11 0.17 -0.04 3.65 3.88 1ywlA10 VAL 51 H -0.00 0.22 0.17 -0.55 8.24 8.08 1ywlA10 VAL 51 HA 0.02 0.43 0.90 -0.75 4.13 4.72 1ywlA10 VAL 51 HB 0.04 -0.06 -0.03 -0.04 2.12 2.03 1ywlA10 VAL 51 HG13 -0.02 0.01 -0.49 -0.04 0.97 0.43 1ywlA10 VAL 51 HG23 -0.00 0.02 0.05 -0.04 0.95 0.97 1ywlA10 ILE 52 H 0.03 0.31 0.28 -0.55 8.25 8.32 1ywlA10 ILE 52 HA 0.01 0.21 0.97 -0.75 4.18 4.62 1ywlA10 ILE 52 HB 0.01 0.03 0.04 -0.04 1.89 1.93 1ywlA10 ILE 52 HG12 0.00 0.03 -0.03 -0.04 1.49 1.46 1ywlA10 ILE 52 HG13 0.02 -0.07 -0.25 -0.04 1.21 0.88 1ywlA10 ILE 52 HG23 0.00 0.03 -0.17 -0.04 0.93 0.75 1ywlA10 ILE 52 HD13 -0.00 0.02 -0.12 -0.04 0.88 0.73 1ywlA10 MET 53 H 0.02 0.18 0.15 -0.55 8.47 8.26 1ywlA10 MET 53 HA 0.08 0.33 1.03 -0.75 4.52 5.21 1ywlA10 MET 53 HB2 0.01 -0.04 0.18 -0.04 2.15 2.26 1ywlA10 MET 53 HB3 0.02 0.05 0.06 -0.04 2.03 2.12 1ywlA10 MET 53 HG2 0.08 0.09 0.06 -0.04 2.63 2.82 1ywlA10 MET 53 HG3 0.08 0.05 -0.08 -0.04 2.56 2.56 1ywlA10 MET 53 HE3 -0.12 -0.01 -0.10 -0.04 2.10 1.82 1ywlA10 ILE 54 H 0.05 0.31 0.22 -0.55 8.25 8.29 1ywlA10 ILE 54 HA -0.08 0.21 0.86 -0.75 4.18 4.41 1ywlA10 ILE 54 HB -0.11 0.01 0.08 -0.04 1.89 1.83 1ywlA10 ILE 54 HG12 -0.84 -0.01 -0.36 -0.04 1.49 0.24 1ywlA10 ILE 54 HG13 0.09 -0.00 -0.10 -0.04 1.21 1.16 1ywlA10 ILE 54 HG23 0.02 0.02 -0.21 -0.04 0.93 0.71 1ywlA10 ILE 54 HD13 0.25 -0.01 -0.14 -0.04 0.88 0.94 1ywlA10 HIS 55 H 0.09 0.16 0.19 -0.55 8.41 8.30 1ywlA10 HIS 55 HA -0.00 0.26 0.93 -0.75 4.63 5.06 1ywlA10 HIS 55 HB2 0.16 -0.21 0.09 -0.04 3.26 3.26 1ywlA10 HIS 55 HB3 0.15 0.05 -0.01 -0.04 3.20 3.35 1ywlA10 HIS 55 HD2 0.07 -0.05 -0.15 -0.04 6.97 6.80 1ywlA10 HIS 55 HE1 -0.01 0.04 -0.09 -0.04 7.75 7.65 1ywlA10 THR 56 H 0.16 0.22 0.07 -0.55 8.28 8.19 1ywlA10 THR 56 HA 0.15 0.11 0.69 -0.75 4.39 4.59 1ywlA10 THR 56 HB 0.11 0.00 -0.01 -0.04 4.32 4.38 1ywlA10 THR 56 HG23 0.05 -0.01 -0.22 -0.04 1.22 0.99 1ywlA10 GLU 57 H 0.05 0.57 0.30 -0.55 8.60 8.97 1ywlA10 GLU 57 HA -0.11 0.20 0.80 -0.75 4.29 4.43 1ywlA10 GLU 57 HB2 -0.10 -0.03 -0.12 -0.04 2.09 1.80 1ywlA10 GLU 57 HB3 -0.69 -0.08 -0.04 -0.04 1.99 1.14 1ywlA10 GLU 57 HG2 -0.31 -0.03 0.10 -0.04 2.34 2.06 1ywlA10 GLU 57 HG3 -0.49 0.16 0.21 -0.04 2.34 2.18 1ywlA10 LYS 58 H -0.45 0.30 0.21 -0.55 8.42 7.92 1ywlA10 LYS 58 HA -0.91 0.10 0.98 -0.75 4.32 3.74 1ywlA10 LYS 58 HB2 -1.34 0.01 -0.05 -0.04 1.87 0.45 1ywlA10 LYS 58 HB3 -1.38 0.06 -0.15 -0.04 1.79 0.28 1ywlA10 LYS 58 HG2 -0.22 -0.03 0.16 -0.04 1.46 1.33 1ywlA10 LYS 58 HG3 -0.22 -0.04 -0.07 -0.04 1.46 1.10 1ywlA10 LYS 58 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 1ywlA10 LYS 58 HD3 -0.04 0.03 -0.08 -0.04 1.68 1.55 1ywlA10 LYS 58 HE2 0.10 0.05 -0.05 -0.04 2.99 3.04 1ywlA10 LYS 58 HE3 0.05 -0.04 0.00 -0.04 2.99 2.97 1ywlA10 PHE 59 H -0.32 0.53 0.16 -0.55 8.34 8.15 1ywlA10 PHE 59 HA -0.09 0.13 1.02 -0.75 4.62 4.92 1ywlA10 PHE 59 HB2 0.02 0.10 0.19 -0.04 3.15 3.42 1ywlA10 PHE 59 HB3 -0.03 -0.03 0.06 -0.04 3.06 3.01 1ywlA10 PHE 59 HD2 -0.04 0.10 -0.09 -0.04 7.28 7.20 1ywlA10 PHE 59 HE2 -0.30 0.04 -0.08 -0.04 7.38 7.01 1ywlA10 PHE 59 HZ -0.32 0.05 -0.08 -0.04 7.32 6.92 1ywlA10 GLU 60 H 0.09 0.17 0.15 -0.55 8.60 8.46 1ywlA10 GLU 60 HA 0.07 0.08 0.57 -0.75 4.29 4.26 1ywlA10 GLU 60 HB2 0.04 0.05 0.09 -0.04 2.09 2.23 1ywlA10 GLU 60 HB3 0.05 -0.02 0.09 -0.04 1.99 2.06 1ywlA10 GLU 60 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.30 1ywlA10 GLU 60 HG3 0.04 -0.00 0.07 -0.04 2.34 2.41 1ywlA10 THR 61 H 0.07 0.03 0.04 -0.55 8.28 7.87 1ywlA10 THR 61 HA 0.06 0.26 0.86 -0.75 4.39 4.82 1ywlA10 THR 61 HB 0.00 -0.07 0.12 -0.04 4.32 4.34 1ywlA10 THR 61 HG23 0.02 0.04 -0.03 -0.04 1.22 1.22 1ywlA10 ARG 62 H 0.02 0.20 0.19 -0.55 8.46 8.32 1ywlA10 ARG 62 HA -0.00 0.22 0.63 -0.75 4.34 4.44 1ywlA10 ARG 62 HB2 0.01 0.04 0.15 -0.04 1.90 2.06 1ywlA10 ARG 62 HB3 -0.05 0.05 -0.03 -0.04 1.80 1.73 1ywlA10 ARG 62 HG2 -0.09 0.02 0.02 -0.04 1.67 1.58 1ywlA10 ARG 62 HG3 -0.04 0.08 -0.00 -0.04 1.67 1.66 1ywlA10 ARG 62 HD2 -0.11 -0.07 -0.06 -0.04 3.22 2.94 1ywlA10 ARG 62 HD3 -0.23 0.03 -0.02 -0.04 3.22 2.97 1ywlA10 SER 63 H -0.03 0.11 0.07 -0.55 8.46 8.06 1ywlA10 SER 63 HA -0.07 0.12 0.33 -0.75 4.49 4.12 1ywlA10 SER 63 HB2 -0.04 -0.07 0.09 -0.04 3.95 3.89 1ywlA10 SER 63 HB3 -0.06 0.10 -0.03 -0.04 3.93 3.90 1ywlA10 GLU 64 H -0.09 0.02 -0.47 -0.55 8.60 7.51 1ywlA10 GLU 64 HA -0.19 0.15 0.49 -0.75 4.29 3.99 1ywlA10 GLU 64 HB2 -0.13 -0.06 0.02 -0.04 2.09 1.88 1ywlA10 GLU 64 HB3 -0.32 0.09 -0.04 -0.04 1.99 1.67 1ywlA10 GLU 64 HG2 -0.09 -0.06 -0.06 -0.04 2.34 2.09 1ywlA10 GLU 64 HG3 -0.08 0.03 0.01 -0.04 2.34 2.26 1ywlA10 ALA 65 H -0.16 0.12 -0.30 -0.55 8.40 7.51 1ywlA10 ALA 65 HA -0.60 0.06 0.40 -0.75 4.34 3.44 1ywlA10 ALA 65 HB3 0.03 0.07 0.15 -0.04 1.41 1.61 1ywlA10 THR 66 H -0.15 0.89 0.02 -0.55 8.28 8.49 1ywlA10 THR 66 HA -0.15 0.05 0.41 -0.75 4.39 3.95 1ywlA10 THR 66 HB -0.13 -0.02 0.04 -0.04 4.32 4.17 1ywlA10 THR 66 HG23 -0.10 0.01 -0.06 -0.04 1.22 1.03 1ywlA10 LYS 67 H -0.18 0.26 -0.53 -0.55 8.42 7.41 1ywlA10 LYS 67 HA -0.13 0.03 0.49 -0.75 4.32 3.96 1ywlA10 LYS 67 HB2 -0.12 0.10 0.16 -0.04 1.87 1.96 1ywlA10 LYS 67 HB3 -0.19 0.03 0.22 -0.04 1.79 1.80 1ywlA10 LYS 67 HG2 -0.15 0.01 -0.13 -0.04 1.46 1.16 1ywlA10 LYS 67 HG3 -0.12 -0.05 0.06 -0.04 1.46 1.31 1ywlA10 LYS 67 HD2 -0.10 -0.01 -0.02 -0.04 1.69 1.52 1ywlA10 LYS 67 HD3 -0.10 -0.00 -0.02 -0.04 1.68 1.52 1ywlA10 LYS 67 HE2 -0.09 -0.01 0.01 -0.04 2.99 2.86 1ywlA10 LYS 67 HE3 -0.08 -0.01 -0.00 -0.04 2.99 2.87 1ywlA10 ALA 68 H -0.33 0.62 -0.14 -0.55 8.40 8.00 1ywlA10 ALA 68 HA -0.18 0.02 0.40 -0.75 4.34 3.83 1ywlA10 ALA 68 HB3 -0.52 0.04 0.07 -0.04 1.41 0.96 1ywlA10 GLU 69 H -0.18 0.29 -0.50 -0.55 8.60 7.66 1ywlA10 GLU 69 HA -0.06 0.05 0.44 -0.75 4.29 3.97 1ywlA10 GLU 69 HB2 -0.09 0.07 0.08 -0.04 2.09 2.11 1ywlA10 GLU 69 HB3 -0.07 0.07 0.05 -0.04 1.99 2.00 1ywlA10 GLU 69 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.24 1ywlA10 GLU 69 HG3 -0.04 -0.02 -0.06 -0.04 2.34 2.19 1ywlA10 ALA 70 H -0.09 0.57 0.00 -0.55 8.40 8.34 1ywlA10 ALA 70 HA -0.04 0.02 0.34 -0.75 4.34 3.90 1ywlA10 ALA 70 HB3 -0.08 0.03 0.11 -0.04 1.41 1.43 1ywlA10 ALA 71 H -0.12 0.42 -0.43 -0.55 8.40 7.73 1ywlA10 ALA 71 HA -0.15 0.02 0.45 -0.75 4.34 3.90 1ywlA10 ALA 71 HB3 -0.35 0.03 0.05 -0.04 1.41 1.10 1ywlA10 PHE 72 H 0.08 0.48 -0.11 -0.55 8.34 8.23 1ywlA10 PHE 72 HA -0.11 -0.10 0.26 -0.75 4.62 3.91 1ywlA10 PHE 72 HB2 -0.08 0.12 0.27 -0.04 3.15 3.42 1ywlA10 PHE 72 HB3 -0.00 -0.01 -0.10 -0.04 3.06 2.91 1ywlA10 PHE 72 HD2 -0.05 0.18 -0.03 -0.04 7.28 7.34 1ywlA10 PHE 72 HE2 -0.15 -0.03 -0.12 -0.04 7.38 7.04 1ywlA10 PHE 72 HZ -0.15 -0.05 -0.14 -0.04 7.32 6.94 1ywlA10 LYS 73 H 0.03 0.30 -0.89 -0.55 8.42 7.31 1ywlA10 LYS 73 HA 0.05 0.02 0.48 -0.75 4.32 4.11 1ywlA10 LYS 73 HB2 0.01 0.04 0.08 -0.04 1.87 1.95 1ywlA10 LYS 73 HB3 -0.01 -0.00 0.02 -0.04 1.79 1.76 1ywlA10 LYS 73 HG2 0.03 0.01 0.06 -0.04 1.46 1.52 1ywlA10 LYS 73 HG3 0.02 -0.06 -0.03 -0.04 1.46 1.35 1ywlA10 LYS 73 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.63 1ywlA10 LYS 73 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1ywlA10 LYS 73 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1ywlA10 LYS 73 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1ywlA10 LYS 74 H -0.06 0.35 0.09 -0.55 8.42 8.24 1ywlA10 LYS 74 HA -0.04 0.04 0.65 -0.75 4.32 4.22 1ywlA10 LYS 74 HB2 -0.10 0.03 0.24 -0.04 1.87 2.00 1ywlA10 LYS 74 HB3 -0.08 -0.10 0.02 -0.04 1.79 1.60 1ywlA10 LYS 74 HG2 -0.04 -0.02 0.04 -0.04 1.46 1.39 1ywlA10 LYS 74 HG3 -0.05 0.03 0.01 -0.04 1.46 1.41 1ywlA10 LYS 74 HD2 -0.06 -0.04 0.01 -0.04 1.69 1.56 1ywlA10 LYS 74 HD3 -0.05 -0.04 0.00 -0.04 1.68 1.56 1ywlA10 LYS 74 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.88 1ywlA10 LYS 74 HE3 -0.09 0.03 -0.03 -0.04 2.99 2.87 1ywlA10 LEU 75 H -0.15 0.76 0.06 -0.55 8.37 8.49 1ywlA10 LEU 75 HA -0.12 -0.09 0.31 -0.75 4.35 3.70 1ywlA10 LEU 75 HB2 -0.33 0.08 -0.13 -0.04 1.64 1.22 1ywlA10 LEU 75 HB3 -0.23 -0.19 -0.15 -0.04 1.64 1.03 1ywlA10 LEU 75 HG -0.34 0.13 -0.19 -0.04 1.64 1.20 1ywlA10 LEU 75 HD13 -0.86 0.00 -0.16 -0.04 0.93 -0.13 1ywlA10 LEU 75 HD23 -0.23 -0.00 -0.05 -0.04 0.89 0.57 1ywlA10 THR 76 H -0.07 -0.12 0.18 -0.55 8.28 7.72 1ywlA10 THR 76 HA 0.00 0.40 0.82 -0.75 4.39 4.87 1ywlA10 THR 76 HB 0.00 0.27 0.00 -0.04 4.32 4.56 1ywlA10 THR 76 HG23 -0.00 -0.08 0.08 -0.04 1.22 1.17 1ywlA10 ARG 77 H 0.09 0.26 0.16 -0.55 8.46 8.42 1ywlA10 ARG 77 HA 0.26 0.11 0.32 -0.75 4.34 4.28 1ywlA10 ARG 77 HB2 0.19 0.06 0.16 -0.04 1.90 2.28 1ywlA10 ARG 77 HB3 0.12 -0.02 0.07 -0.04 1.80 1.92 1ywlA10 ARG 77 HG2 0.37 -0.02 0.19 -0.04 1.67 2.17 1ywlA10 ARG 77 HG3 0.20 0.09 0.08 -0.04 1.67 2.00 1ywlA10 ARG 77 HD2 0.07 0.04 0.01 -0.04 3.22 3.30 1ywlA10 ARG 77 HD3 0.10 -0.06 -0.13 -0.04 3.22 3.09 1ywlA10 LYS 78 H 0.05 -0.09 -0.78 -0.55 8.42 7.04 1ywlA10 LYS 78 HA 0.07 0.24 0.83 -0.75 4.32 4.71 1ywlA10 LYS 78 HB2 0.04 0.01 0.04 -0.04 1.87 1.92 1ywlA10 LYS 78 HB3 0.02 -0.04 0.10 -0.04 1.79 1.83 1ywlA10 LYS 78 HG2 0.04 -0.00 -0.01 -0.04 1.46 1.44 1ywlA10 LYS 78 HG3 0.05 0.05 -0.01 -0.04 1.46 1.51 1ywlA10 LYS 78 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1ywlA10 LYS 78 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1ywlA10 LYS 78 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 1ywlA10 LYS 78 HE3 0.03 0.02 -0.02 -0.04 2.99 2.99 1ywlA10 GLN 79 H -0.00 0.10 0.10 -0.55 8.47 8.12 1ywlA10 GLN 79 HA -0.00 0.07 0.34 -0.75 4.36 4.02 1ywlA10 GLN 79 HB2 -0.05 -0.08 0.24 -0.04 2.15 2.21 1ywlA10 GLN 79 HB3 -0.11 0.06 0.05 -0.04 2.02 1.98 1ywlA10 GLN 79 HG2 -0.08 0.08 0.03 -0.04 2.40 2.39 1ywlA10 GLN 79 HG3 -0.04 0.01 0.11 -0.04 2.39 2.43 1ywlA10 GLN 79 HE21 -0.04 0.07 0.01 -0.04 6.97 6.97 1ywlA10 GLN 79 HE22 -0.02 0.03 0.02 -0.04 7.69 7.68 1ywlA10 LYS 80 H -0.06 0.60 -0.65 -0.55 8.42 7.75 1ywlA10 LYS 80 HA -0.16 0.04 0.42 -0.75 4.32 3.86 1ywlA10 LYS 80 HB2 -0.16 0.13 -0.06 -0.04 1.87 1.74 1ywlA10 LYS 80 HB3 -0.35 -0.02 -0.12 -0.04 1.79 1.26 1ywlA10 LYS 80 HG2 -0.95 -0.01 -0.12 -0.04 1.46 0.34 1ywlA10 LYS 80 HG3 -0.44 -0.13 -0.17 -0.04 1.46 0.67 1ywlA10 LYS 80 HD2 -0.13 -0.16 -0.71 -0.04 1.69 0.65 1ywlA10 LYS 80 HD3 -0.16 -0.08 -0.49 -0.04 1.68 0.91 1ywlA10 LYS 80 HE2 -0.16 -0.08 -0.08 -0.04 2.99 2.62 1ywlA10 LYS 80 HE3 -0.02 0.41 -0.20 -0.04 2.99 3.14 1ywlA10 GLU 81 H 0.07 0.27 -0.06 -0.55 8.60 8.33 1ywlA10 GLU 81 HA 0.30 0.01 0.33 -0.75 4.29 4.18 1ywlA10 GLU 81 HB2 0.17 0.19 0.26 -0.04 2.09 2.67 1ywlA10 GLU 81 HB3 0.10 -0.02 0.13 -0.04 1.99 2.17 1ywlA10 GLU 81 HG2 0.09 -0.02 0.01 -0.04 2.34 2.38 1ywlA10 GLU 81 HG3 0.11 -0.04 0.10 -0.04 2.34 2.47 1ywlA10 GLN 82 H 0.07 0.48 -0.52 -0.55 8.47 7.95 1ywlA10 GLN 82 HA 0.08 0.04 0.59 -0.75 4.36 4.32 1ywlA10 GLN 82 HB2 0.05 0.01 -0.03 -0.04 2.15 2.14 1ywlA10 GLN 82 HB3 0.06 0.02 -0.06 -0.04 2.02 1.99 1ywlA10 GLN 82 HG2 0.05 -0.00 -0.07 -0.04 2.40 2.34 1ywlA10 GLN 82 HG3 0.04 -0.01 -0.05 -0.04 2.39 2.33 1ywlA10 GLN 82 HE21 0.06 0.01 -0.08 -0.04 6.97 6.92 1ywlA10 GLN 82 HE22 0.06 0.02 -0.03 -0.04 7.69 7.69 1ywlA10 TYR 83 H 0.10 0.82 0.15 -0.55 8.29 8.81 1ywlA10 TYR 83 HA -0.05 -0.06 0.37 -0.75 4.56 4.07 1ywlA10 TYR 83 HB2 -0.17 -0.04 0.19 -0.04 3.06 3.00 1ywlA10 TYR 83 HB3 -0.24 0.05 0.39 -0.04 2.98 3.14 1ywlA10 TYR 83 HD2 -0.41 -0.03 0.03 -0.04 7.15 6.70 1ywlA10 TYR 83 HE2 -0.11 -0.00 -0.03 -0.04 6.85 6.67 1ywlA10 LEU 84 H -0.07 0.51 -0.61 -0.55 8.37 7.65 1ywlA10 LEU 84 HA -0.30 0.10 0.73 -0.75 4.35 4.13 1ywlA10 LEU 84 HB2 0.11 0.10 0.06 -0.04 1.64 1.87 1ywlA10 LEU 84 HB3 0.16 -0.04 0.03 -0.04 1.64 1.75 1ywlA10 LEU 84 HG -0.82 0.00 -0.14 -0.04 1.64 0.65 1ywlA10 LEU 84 HD13 -1.09 0.04 -0.18 -0.04 0.93 -0.34 1ywlA10 LEU 84 HD23 -0.13 -0.03 -0.06 -0.04 0.89 0.62 1ywlA10 LYS 85 H 0.13 0.56 0.17 -0.55 8.42 8.73 1ywlA10 LYS 85 HA 0.20 -0.03 0.48 -0.75 4.32 4.22 1ywlA10 LYS 85 HB2 0.10 0.08 0.41 -0.04 1.87 2.42 1ywlA10 LYS 85 HB3 0.10 -0.07 0.06 -0.04 1.79 1.84 1ywlA10 LYS 85 HG2 0.15 -0.06 0.13 -0.04 1.46 1.64 1ywlA10 LYS 85 HG3 0.12 0.17 0.23 -0.04 1.46 1.95 1ywlA10 LYS 85 HD2 0.08 -0.04 -0.02 -0.04 1.69 1.67 1ywlA10 LYS 85 HD3 0.08 -0.05 0.02 -0.04 1.68 1.69 1ywlA10 LYS 85 HE2 0.08 -0.01 0.02 -0.04 2.99 3.04 1ywlA10 LYS 85 HE3 0.06 0.04 0.05 -0.04 2.99 3.11 1ywlA10 THR 86 H 0.09 0.99 -0.03 -0.55 8.28 8.79 1ywlA10 THR 86 HA 0.07 -0.06 0.31 -0.75 4.39 3.96 1ywlA10 THR 86 HB 0.09 0.04 -0.10 -0.04 4.32 4.31 1ywlA10 THR 86 HG23 0.13 -0.01 -0.16 -0.04 1.22 1.14 1ywlA10 PHE 87 H 0.22 0.51 -0.69 -0.55 8.34 7.82 1ywlA10 PHE 87 HA 0.03 0.06 0.86 -0.75 4.62 4.82 1ywlA10 PHE 87 HB2 0.00 -0.10 0.10 -0.04 3.15 3.11 1ywlA10 PHE 87 HB3 -0.03 0.19 0.28 -0.04 3.06 3.46 1ywlA10 PHE 87 HD2 0.03 -0.02 0.05 -0.04 7.28 7.29 1ywlA10 PHE 87 HE2 0.02 0.03 0.08 -0.04 7.38 7.47 1ywlA10 PHE 87 HZ -0.01 -0.08 0.05 -0.04 7.32 7.25 1ywlA10 HIS 88 H 0.29 0.62 0.27 -0.55 8.41 9.04 1ywlA10 HIS 88 HA -0.34 0.02 0.39 -0.75 4.63 3.95 1ywlA10 HIS 88 HB2 0.14 -0.06 0.07 -0.04 3.26 3.37 1ywlA10 HIS 88 HB3 0.06 -0.08 0.11 -0.04 3.20 3.25 1ywlA10 HIS 88 HD2 0.02 -0.04 -0.07 -0.04 6.97 6.83 1ywlA10 HIS 88 HE1 -0.02 -0.04 -0.04 -0.04 7.75 7.60 1ywlA10 LEU 89 H 0.04 0.88 0.01 -0.55 8.37 8.75 1ywlA10 LEU 89 HA -0.11 -0.08 0.31 -0.75 4.35 3.72 1ywlA10 LEU 89 HB2 0.01 0.24 0.00 -0.04 1.64 1.86 1ywlA10 LEU 89 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.50 1ywlA10 LEU 89 HG 0.00 -0.04 -0.00 -0.04 1.64 1.56 1ywlA10 LEU 89 HD13 0.07 0.00 0.01 -0.04 0.93 0.97 1ywlA10 LEU 89 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.78 1ywlA10 GLU 90 H -0.07 0.16 -0.19 -0.55 8.60 7.94 1ywlA10 GLU 90 HA -0.04 -0.01 0.59 -0.75 4.29 4.08 1ywlA10 GLU 90 HB2 -0.01 -0.08 0.03 -0.04 2.09 1.99 1ywlA10 GLU 90 HB3 -0.01 -0.07 0.08 -0.04 1.99 1.95 1ywlA10 GLU 90 HG2 0.00 0.00 0.13 -0.04 2.34 2.43 1ywlA10 GLU 90 HG3 -0.11 0.32 0.22 -0.04 2.34 2.74 1ywlA10 HIS 91 H 0.01 0.16 0.21 -0.55 8.41 8.24 1ywlA10 HIS 91 HA -0.14 0.08 0.70 -0.75 4.63 4.52 1ywlA10 HIS 91 HB2 -0.26 0.30 -0.13 -0.04 3.26 3.13 1ywlA10 HIS 91 HB3 -0.17 -0.03 0.05 -0.04 3.20 3.01 1ywlA10 HIS 91 HD2 -0.06 -0.03 0.09 -0.04 6.97 6.93 1ywlA10 HIS 91 HE1 -0.11 -0.04 -0.05 -0.04 7.75 7.50 1ywlA10 HIS 92 H 0.16 0.32 0.20 -0.55 8.41 8.54 1ywlA10 HIS 92 HA -0.20 0.12 0.66 -0.75 4.63 4.45 1ywlA10 HIS 92 HB2 -0.03 -0.03 -0.30 -0.04 3.26 2.87 1ywlA10 HIS 92 HB3 0.02 -0.00 -0.10 -0.04 3.20 3.07 1ywlA10 HIS 92 HD2 -0.04 0.03 0.05 -0.04 6.97 6.96 1ywlA10 HIS 92 HE1 0.02 -0.02 0.06 -0.04 7.75 7.77 1ywlA10 HIS 93 H 0.05 0.17 0.18 -0.55 8.41 8.26 1ywlA10 HIS 93 HA 0.09 0.19 0.96 -0.75 4.63 5.12 1ywlA10 HIS 93 HB2 -0.08 -0.01 0.08 -0.04 3.26 3.20 1ywlA10 HIS 93 HB3 0.03 -0.00 -0.00 -0.04 3.20 3.19 1ywlA10 HIS 93 HD2 0.09 0.05 0.14 -0.04 6.97 7.20 1ywlA10 HIS 93 HE1 0.03 -0.00 -0.00 -0.04 7.75 7.73 1ywlA10 HIS 94 H 0.09 0.31 0.24 -0.55 8.41 8.51 1ywlA10 HIS 94 HA 0.06 0.15 0.62 -0.75 4.63 4.70 1ywlA10 HIS 94 HB2 0.07 0.13 -0.19 -0.04 3.26 3.23 1ywlA10 HIS 94 HB3 0.06 0.01 -0.08 -0.04 3.20 3.14 1ywlA10 HIS 94 HD2 0.02 -0.04 -0.14 -0.04 6.97 6.76 1ywlA10 HIS 94 HE1 0.03 0.10 -0.05 -0.04 7.75 7.78 1ywlA10 HIS 95 H -1.00 0.18 -0.04 -0.55 8.41 7.01 1ywlA10 HIS 95 HA -0.12 0.10 0.57 -0.75 4.63 4.43 1ywlA10 HIS 95 HB2 -0.18 0.09 -0.27 -0.04 3.26 2.86 1ywlA10 HIS 95 HB3 -0.16 -0.00 0.11 -0.04 3.20 3.11 1ywlA10 HIS 95 HD2 0.04 -0.03 -0.15 -0.04 6.97 6.80 1ywlA10 HIS 95 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.70 1ywlA10 HIS 96 H 0.09 0.18 -0.02 -0.55 8.41 8.12 1ywlA10 HIS 96 HA 0.17 0.06 0.20 -0.75 4.63 4.30 1ywlA10 HIS 96 HB2 0.01 -0.00 -0.44 -0.04 3.26 2.79 1ywlA10 HIS 96 HB3 -0.04 0.08 0.14 -0.04 3.20 3.34 1ywlA10 HIS 96 HD2 0.09 0.00 -0.04 -0.04 6.97 6.98 1ywlA10 HIS 96 HE1 0.04 0.00 0.01 -0.04 7.75 7.76