============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 1 0.840 -20.649 -34.921 -0.331 -99.200 -91.000 TRP 7 1.040 -17.230 -39.992 10.895 -99.200 -91.000 TRP6 7 1.020 -14.928 -40.036 10.413 -99.200 -91.000 TRP 25 1.040 -27.392 -29.454 27.741 -99.200 -91.000 TRP6 25 1.020 -25.389 -28.828 28.842 -99.200 -91.000 PHE 27 1.000 -25.433 -38.047 27.805 -99.200 -91.000 HIS 58 0.900 -21.738 -18.828 29.752 -99.200 -91.000 TYR 60 0.840 -30.579 -22.137 31.528 -99.200 -91.000 TYR 66 0.840 -28.348 -21.910 25.586 -99.200 -91.000 TYR 73 0.840 -16.405 -26.546 30.758 -99.200 -91.000 HIS 80 0.900 -11.040 -33.151 34.383 -99.200 -91.000 TYR 85 0.840 -17.079 -34.051 36.816 -99.200 -91.000 TYR 87 0.840 -25.560 -38.457 32.748 -99.200 -91.000 TYR 92 0.840 -25.136 -34.450 42.088 -99.200 -91.000 TYR 109 0.840 -18.183 -23.153 18.891 -99.200 -91.000 PHE 119 1.000 -25.989 -32.999 8.375 -99.200 -91.000 PHE 139 1.000 -36.359 -38.232 16.654 -99.200 -91.000 TYR 142 0.840 -35.978 -45.168 14.091 -99.200 -91.000 PHE 147 1.000 -39.110 -40.449 12.351 -99.200 -91.000 HIS 157 0.900 -32.824 -35.426 21.929 -99.200 -91.000 TYR 164 0.840 -22.336 -39.178 3.948 -99.200 -91.000 TYR 172 0.840 -28.738 -44.694 5.657 -99.200 -91.000 TRP 179 1.040 -33.628 -40.119 24.151 -99.200 -91.000 TRP6 179 1.020 -35.335 -39.790 22.533 -99.200 -91.000 TRP 183 1.040 -35.637 -44.165 20.502 -99.200 -91.000 TRP6 183 1.020 -34.308 -43.235 18.774 -99.200 -91.000 TYR 188 0.840 -25.542 -45.615 16.824 -99.200 -91.000 TYR 205 0.840 -30.077 -31.392 5.677 -99.200 -91.000 TYR 209 0.840 -23.266 -24.539 16.244 -99.200 -91.000 TYR 210 0.840 -16.987 -28.354 11.405 -99.200 -91.000 PHE 212 1.000 -11.132 -24.924 15.058 -99.200 -91.000 PHE 215 1.000 -1.100 -27.405 18.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yalA1 TYR 1 HA 0.04 -0.01 0.14 -0.75 4.56 3.98 1yalA1 TYR 1 HB2 0.15 0.07 -0.06 -0.04 3.06 3.18 1yalA1 TYR 1 HB3 0.04 -0.00 -0.02 -0.04 2.98 2.96 1yalA1 TYR 1 HD2 0.04 0.17 -0.18 -0.04 7.15 7.14 1yalA1 TYR 1 HE2 -0.05 -0.03 -0.06 -0.04 6.85 6.67 1yalA1 PRO 2 HA 0.03 0.06 0.52 -0.51 4.44 4.54 1yalA1 PRO 2 HB2 -0.03 0.08 -0.00 -0.04 2.28 2.29 1yalA1 PRO 2 HB3 -0.02 -0.03 0.14 -0.04 2.02 2.07 1yalA1 PRO 2 HG2 -0.05 0.08 0.05 -0.04 2.03 2.06 1yalA1 PRO 2 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1yalA1 PRO 2 HD2 0.29 0.08 0.01 -0.04 3.68 4.02 1yalA1 PRO 2 HD3 0.17 0.14 0.14 -0.04 3.65 4.07 1yalA1 GLN 3 H 0.03 0.08 0.16 -0.55 8.47 8.19 1yalA1 GLN 3 HA 0.14 0.09 0.36 -0.75 4.36 4.20 1yalA1 GLN 3 HB2 0.00 -0.02 0.12 -0.04 2.15 2.22 1yalA1 GLN 3 HB3 0.03 -0.04 0.06 -0.04 2.02 2.03 1yalA1 GLN 3 HG2 0.02 0.03 0.04 -0.04 2.40 2.44 1yalA1 GLN 3 HG3 0.01 0.01 0.10 -0.04 2.39 2.47 1yalA1 GLN 3 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1yalA1 GLN 3 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 1yalA1 SER 4 H -0.06 0.15 -0.11 -0.55 8.46 7.88 1yalA1 SER 4 HA -0.50 0.17 0.54 -0.75 4.49 3.95 1yalA1 SER 4 HB2 -0.22 0.17 0.23 -0.04 3.95 4.08 1yalA1 SER 4 HB3 -0.11 -0.08 -0.11 -0.04 3.93 3.59 1yalA1 ILE 5 H -0.76 0.51 0.33 -0.55 8.25 7.78 1yalA1 ILE 5 HA -0.40 0.10 0.54 -0.75 4.18 3.66 1yalA1 ILE 5 HB -0.46 0.09 -0.24 -0.04 1.89 1.24 1yalA1 ILE 5 HG12 -0.98 -0.11 -0.09 -0.04 1.49 0.27 1yalA1 ILE 5 HG13 -0.53 -0.01 0.12 -0.04 1.21 0.75 1yalA1 ILE 5 HG23 -0.43 0.00 -0.19 -0.04 0.93 0.28 1yalA1 ILE 5 HD13 -0.56 0.04 -0.01 -0.04 0.88 0.30 1yalA1 ASP 6 H -0.42 0.29 0.05 -0.55 8.40 7.78 1yalA1 ASP 6 HA -0.14 0.19 0.84 -0.75 4.63 4.77 1yalA1 ASP 6 HB2 -0.12 0.08 -0.09 -0.04 2.71 2.54 1yalA1 ASP 6 HB3 -0.14 -0.01 0.17 -0.04 2.70 2.68 1yalA1 TRP 7 H 0.03 0.82 0.25 -0.55 7.97 8.53 1yalA1 TRP 7 HA -0.01 0.12 0.46 -0.75 4.62 4.43 1yalA1 TRP 7 HB2 0.02 0.09 0.11 -0.04 3.23 3.42 1yalA1 TRP 7 HB3 0.02 -0.02 -0.03 -0.04 3.23 3.16 1yalA1 TRP 7 HD1 0.02 -0.06 -0.28 -0.04 7.22 6.86 1yalA1 TRP 7 HE1 -0.01 0.58 -0.20 -0.04 10.20 10.53 1yalA1 TRP 7 HE3 0.00 -0.12 0.00 -0.04 7.59 7.43 1yalA1 TRP 7 HZ2 -0.01 0.16 -0.61 -0.04 7.44 6.94 1yalA1 TRP 7 HZ3 -0.00 0.02 -0.01 -0.04 7.13 7.10 1yalA1 TRP 7 HH2 -0.01 0.04 -0.04 -0.04 7.19 7.14 1yalA1 ARG 8 H 0.08 0.11 -0.27 -0.55 8.46 7.83 1yalA1 ARG 8 HA 0.11 0.10 0.41 -0.75 4.34 4.21 1yalA1 ARG 8 HB2 -0.05 -0.05 0.01 -0.04 1.90 1.76 1yalA1 ARG 8 HB3 -0.02 0.08 -0.02 -0.04 1.80 1.80 1yalA1 ARG 8 HG2 0.09 0.08 -0.05 -0.04 1.67 1.76 1yalA1 ARG 8 HG3 0.06 -0.05 -0.02 -0.04 1.67 1.61 1yalA1 ARG 8 HD2 -0.49 0.05 -0.06 -0.04 3.22 2.68 1yalA1 ARG 8 HD3 -0.82 0.01 -0.10 -0.04 3.22 2.27 1yalA1 ALA 9 H -0.03 0.12 -0.25 -0.55 8.40 7.70 1yalA1 ALA 9 HA -0.01 0.08 0.38 -0.75 4.34 4.03 1yalA1 ALA 9 HB3 -0.07 0.03 0.08 -0.04 1.41 1.41 1yalA1 LYS 10 H 0.02 0.11 -0.53 -0.55 8.42 7.46 1yalA1 LYS 10 HA 0.01 0.16 0.76 -0.75 4.32 4.50 1yalA1 LYS 10 HB2 0.23 0.01 0.08 -0.04 1.87 2.14 1yalA1 LYS 10 HB3 0.08 0.04 0.15 -0.04 1.79 2.01 1yalA1 LYS 10 HG2 -0.17 -0.01 -0.10 -0.04 1.46 1.14 1yalA1 LYS 10 HG3 -0.30 0.20 0.02 -0.04 1.46 1.34 1yalA1 LYS 10 HD2 -0.65 -0.10 -0.05 -0.04 1.69 0.86 1yalA1 LYS 10 HD3 -1.29 0.04 -0.05 -0.04 1.68 0.34 1yalA1 LYS 10 HE2 -0.07 0.05 0.02 -0.04 2.99 2.95 1yalA1 LYS 10 HE3 -0.17 -0.04 0.00 -0.04 2.99 2.74 1yalA1 GLY 11 H 0.08 0.30 -0.53 -0.55 8.43 7.74 1yalA1 GLY 11 HA2 0.07 0.03 0.27 -0.51 4.01 3.88 1yalA1 GLY 11 HA3 0.07 0.06 0.33 -0.51 4.01 3.96 1yalA1 ALA 12 H 0.22 0.46 -0.15 -0.55 8.40 8.39 1yalA1 ALA 12 HA 0.07 0.17 0.58 -0.75 4.34 4.40 1yalA1 ALA 12 HB3 0.15 0.00 0.05 -0.04 1.41 1.57 1yalA1 VAL 13 H 0.11 0.17 -0.26 -0.55 8.24 7.72 1yalA1 VAL 13 HA 0.08 0.16 0.94 -0.75 4.13 4.55 1yalA1 VAL 13 HB 0.15 -0.07 -0.02 -0.04 2.12 2.15 1yalA1 VAL 13 HG13 0.20 0.08 -0.11 -0.04 0.97 1.10 1yalA1 VAL 13 HG23 0.20 0.00 -0.42 -0.04 0.95 0.69 1yalA1 THR 14 H 0.05 0.09 0.05 -0.55 8.28 7.92 1yalA1 THR 14 HA 0.06 0.13 0.50 -0.75 4.39 4.33 1yalA1 THR 14 HB 0.03 0.01 0.08 -0.04 4.32 4.40 1yalA1 THR 14 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.05 1yalA1 PRO 15 HA 0.11 0.05 0.46 -0.51 4.44 4.55 1yalA1 PRO 15 HB2 0.05 -0.00 -0.02 -0.04 2.28 2.27 1yalA1 PRO 15 HB3 0.07 0.02 0.08 -0.04 2.02 2.15 1yalA1 PRO 15 HG2 0.05 0.01 0.06 -0.04 2.03 2.11 1yalA1 PRO 15 HG3 0.06 0.07 0.06 -0.04 2.03 2.17 1yalA1 PRO 15 HD2 0.04 0.04 0.15 -0.04 3.68 3.88 1yalA1 PRO 15 HD3 0.05 0.17 0.16 -0.04 3.65 3.99 1yalA1 VAL 16 H 0.09 0.10 0.13 -0.55 8.24 8.01 1yalA1 VAL 16 HA -0.04 0.05 0.42 -0.75 4.13 3.81 1yalA1 VAL 16 HB 0.04 -0.06 0.04 -0.04 2.12 2.10 1yalA1 VAL 16 HG13 -0.04 0.06 -0.21 -0.04 0.97 0.74 1yalA1 VAL 16 HG23 -0.18 0.04 0.08 -0.04 0.95 0.85 1yalA1 LYS 17 H -0.02 0.16 0.21 -0.55 8.42 8.22 1yalA1 LYS 17 HA 0.04 0.21 0.81 -0.75 4.32 4.63 1yalA1 LYS 17 HB2 0.22 -0.05 -0.00 -0.04 1.87 1.99 1yalA1 LYS 17 HB3 0.16 -0.06 0.10 -0.04 1.79 1.94 1yalA1 LYS 17 HG2 0.05 0.11 -0.22 -0.04 1.46 1.37 1yalA1 LYS 17 HG3 0.06 0.11 -0.04 -0.04 1.46 1.55 1yalA1 LYS 17 HD2 0.04 -0.08 -0.02 -0.04 1.69 1.60 1yalA1 LYS 17 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 1yalA1 LYS 17 HE2 0.00 0.04 -0.04 -0.04 2.99 2.94 1yalA1 LYS 17 HE3 -0.01 0.05 -0.05 -0.04 2.99 2.94 1yalA1 ASN 18 H -0.00 0.25 0.09 -0.55 8.53 8.31 1yalA1 ASN 18 HA -0.13 0.19 0.63 -0.75 4.76 4.70 1yalA1 ASN 18 HB2 0.02 0.00 -0.23 -0.04 2.88 2.63 1yalA1 ASN 18 HB3 0.03 0.03 0.07 -0.04 2.79 2.87 1yalA1 ASN 18 HD21 0.02 0.06 -0.10 -0.04 7.03 6.97 1yalA1 ASN 18 HD22 0.04 -0.01 -0.11 -0.04 7.74 7.62 1yalA1 GLN 19 H -0.37 0.79 0.31 -0.55 8.47 8.66 1yalA1 GLN 19 HA -0.45 -0.02 0.46 -0.75 4.36 3.59 1yalA1 GLN 19 HB2 -0.15 -0.07 0.23 -0.04 2.15 2.12 1yalA1 GLN 19 HB3 -1.06 -0.08 0.20 -0.04 2.02 1.04 1yalA1 GLN 19 HG2 -0.02 0.19 0.26 -0.04 2.40 2.79 1yalA1 GLN 19 HG3 -0.02 0.25 0.03 -0.04 2.39 2.61 1yalA1 GLN 19 HE21 0.19 -0.08 0.09 -0.04 6.97 7.12 1yalA1 GLN 19 HE22 0.07 0.33 0.19 -0.04 7.69 8.24 1yalA1 GLY 20 H -0.02 -0.01 -0.35 -0.55 8.43 7.50 1yalA1 GLY 20 HA2 0.01 0.03 0.25 -0.51 4.01 3.79 1yalA1 GLY 20 HA3 0.08 0.08 0.43 -0.51 4.01 4.10 1yalA1 ALA 21 H 0.01 0.16 0.12 -0.55 8.40 8.15 1yalA1 ALA 21 HA -0.04 0.13 0.66 -0.75 4.34 4.33 1yalA1 ALA 21 HB3 -0.03 0.01 0.18 -0.04 1.41 1.53 1yalA1 CYS 22 H 0.04 0.53 -0.37 -0.55 8.50 8.15 1yalA1 CYS 22 HA 0.05 0.13 0.72 -0.75 4.58 4.73 1yalA1 CYS 22 HB2 0.05 0.27 -0.18 -0.04 2.97 3.07 1yalA1 CYS 22 HB3 0.18 0.20 0.04 -0.04 2.97 3.34 1yalA1 GLY 23 H 0.10 0.62 0.24 -0.55 8.43 8.84 1yalA1 GLY 23 HA2 0.13 0.09 0.61 -0.51 4.01 4.33 1yalA1 GLY 23 HA3 0.15 0.09 0.33 -0.51 4.01 4.07 1yalA1 SER 24 H 0.11 0.55 -0.26 -0.55 8.46 8.30 1yalA1 SER 24 HA -0.23 0.27 0.58 -0.75 4.49 4.35 1yalA1 SER 24 HB2 -0.16 -0.12 0.04 -0.04 3.95 3.67 1yalA1 SER 24 HB3 0.10 0.04 -0.21 -0.04 3.93 3.82 1yalA1 TRP 26 HA -0.05 -0.02 0.22 -0.75 4.62 4.02 1yalA1 TRP 26 HB2 -0.05 0.01 -0.39 -0.04 3.23 2.75 1yalA1 TRP 26 HB3 -0.06 0.08 -0.19 -0.04 3.23 3.02 1yalA1 TRP 26 HD1 -0.00 0.05 -0.06 -0.04 7.22 7.16 1yalA1 TRP 26 HE1 0.03 0.48 -0.04 -0.04 10.20 10.63 1yalA1 TRP 26 HE3 -0.05 0.04 -0.32 -0.04 7.59 7.22 1yalA1 TRP 26 HZ2 -0.02 0.09 -0.00 -0.04 7.44 7.47 1yalA1 TRP 26 HZ3 -0.10 0.00 -0.10 -0.04 7.13 6.89 1yalA1 TRP 26 HH2 -0.10 0.33 -0.33 -0.04 7.19 7.05 1yalA1 ALA 27 H -1.50 0.35 -0.75 -0.55 8.40 5.96 1yalA1 ALA 27 HA -0.50 0.02 0.46 -0.75 4.34 3.56 1yalA1 ALA 27 HB3 -1.19 0.03 0.10 -0.04 1.41 0.31 1yalA1 PHE 28 H -0.10 0.55 0.12 -0.55 8.34 8.36 1yalA1 PHE 28 HA -0.25 0.02 0.39 -0.75 4.62 4.02 1yalA1 PHE 28 HB2 -0.24 0.06 -0.03 -0.04 3.15 2.90 1yalA1 PHE 28 HB3 -0.21 0.05 -0.11 -0.04 3.06 2.75 1yalA1 PHE 28 HD2 -0.29 0.16 0.04 -0.04 7.28 7.15 1yalA1 PHE 28 HE2 -0.46 -0.01 -0.03 -0.04 7.38 6.84 1yalA1 PHE 28 HZ -1.51 0.05 -0.09 -0.04 7.32 5.73 1yalA1 SER 29 H -0.05 0.15 -0.45 -0.55 8.46 7.57 1yalA1 SER 29 HA -0.04 0.07 0.19 -0.75 4.49 3.96 1yalA1 SER 29 HB2 -0.07 0.01 -0.31 -0.04 3.95 3.54 1yalA1 SER 29 HB3 -0.01 0.00 -0.03 -0.04 3.93 3.85 1yalA1 THR 30 H -0.06 0.44 -0.20 -0.55 8.28 7.91 1yalA1 THR 30 HA -0.03 0.04 0.34 -0.75 4.39 3.98 1yalA1 THR 30 HB -0.06 0.05 0.14 -0.04 4.32 4.41 1yalA1 THR 30 HG23 -0.03 -0.01 -0.29 -0.04 1.22 0.86 1yalA1 ILE 31 H -0.17 0.64 -0.14 -0.55 8.25 8.04 1yalA1 ILE 31 HA -0.10 -0.00 0.28 -0.75 4.18 3.61 1yalA1 ILE 31 HB -0.28 0.09 0.07 -0.04 1.89 1.73 1yalA1 ILE 31 HG12 -0.27 0.12 -0.04 -0.04 1.49 1.26 1yalA1 ILE 31 HG13 -0.30 -0.14 -0.53 -0.04 1.21 0.21 1yalA1 ILE 31 HG23 -0.16 0.01 -0.21 -0.04 0.93 0.53 1yalA1 ILE 31 HD13 -0.11 -0.00 -0.16 -0.04 0.88 0.56 1yalA1 ALA 32 H -0.08 0.60 -0.18 -0.55 8.40 8.19 1yalA1 ALA 32 HA -0.03 -0.03 0.38 -0.75 4.34 3.90 1yalA1 ALA 32 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1yalA1 THR 33 H -0.03 0.46 -0.24 -0.55 8.28 7.91 1yalA1 THR 33 HA -0.05 0.09 0.45 -0.75 4.39 4.12 1yalA1 THR 33 HB 0.01 0.07 0.09 -0.04 4.32 4.44 1yalA1 THR 33 HG23 0.02 0.02 -0.22 -0.04 1.22 1.01 1yalA1 VAL 34 H -0.04 0.43 -0.16 -0.55 8.24 7.92 1yalA1 VAL 34 HA -0.03 0.03 0.49 -0.75 4.13 3.87 1yalA1 VAL 34 HB -0.04 0.03 0.09 -0.04 2.12 2.16 1yalA1 VAL 34 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 1yalA1 VAL 34 HG23 -0.02 0.06 -0.05 -0.04 0.95 0.90 1yalA1 GLU 35 H -0.04 0.68 0.02 -0.55 8.60 8.71 1yalA1 GLU 35 HA -0.03 -0.01 0.43 -0.75 4.29 3.93 1yalA1 GLU 35 HB2 -0.03 0.12 0.21 -0.04 2.09 2.35 1yalA1 GLU 35 HB3 -0.01 -0.00 0.09 -0.04 1.99 2.02 1yalA1 GLU 35 HG2 -0.03 0.08 0.18 -0.04 2.34 2.54 1yalA1 GLU 35 HG3 -0.05 0.12 0.08 -0.04 2.34 2.45 1yalA1 GLY 36 H -0.06 0.38 -0.27 -0.55 8.43 7.93 1yalA1 GLY 36 HA2 -0.09 0.19 0.51 -0.51 4.01 4.11 1yalA1 GLY 36 HA3 -0.16 0.06 0.39 -0.51 4.01 3.79 1yalA1 ILE 37 H -0.09 0.58 0.03 -0.55 8.25 8.22 1yalA1 ILE 37 HA -0.14 0.07 0.52 -0.75 4.18 3.88 1yalA1 ILE 37 HB -0.05 0.12 0.14 -0.04 1.89 2.07 1yalA1 ILE 37 HG12 0.03 -0.10 -0.11 -0.04 1.49 1.27 1yalA1 ILE 37 HG13 -0.02 -0.05 -0.00 -0.04 1.21 1.10 1yalA1 ILE 37 HG23 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1yalA1 ILE 37 HD13 -0.06 0.02 0.07 -0.04 0.88 0.87 1yalA1 ASN 38 H -0.04 0.62 -0.18 -0.55 8.53 8.38 1yalA1 ASN 38 HA -0.02 -0.02 0.43 -0.75 4.76 4.40 1yalA1 ASN 38 HB2 -0.02 0.02 0.11 -0.04 2.88 2.96 1yalA1 ASN 38 HB3 -0.02 0.13 0.19 -0.04 2.79 3.05 1yalA1 ASN 38 HD21 -0.00 -0.10 -0.07 -0.04 7.03 6.82 1yalA1 ASN 38 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 1yalA1 LYS 39 H -0.03 0.48 -0.16 -0.55 8.42 8.15 1yalA1 LYS 39 HA 0.01 -0.01 0.26 -0.75 4.32 3.82 1yalA1 LYS 39 HB2 0.01 -0.07 -0.10 -0.04 1.87 1.67 1yalA1 LYS 39 HB3 -0.02 0.17 0.19 -0.04 1.79 2.09 1yalA1 LYS 39 HG2 0.06 -0.00 -0.29 -0.04 1.46 1.18 1yalA1 LYS 39 HG3 0.04 0.03 -0.58 -0.04 1.46 0.91 1yalA1 LYS 39 HD2 0.03 -0.21 -0.49 -0.04 1.69 0.98 1yalA1 LYS 39 HD3 0.04 -0.00 -0.24 -0.04 1.68 1.44 1yalA1 LYS 39 HE2 0.08 0.11 -0.14 -0.04 2.99 3.01 1yalA1 LYS 39 HE3 0.07 0.00 -0.14 -0.04 2.99 2.88 1yalA1 ILE 40 H -0.07 0.53 -0.07 -0.55 8.25 8.08 1yalA1 ILE 40 HA 0.02 0.02 0.41 -0.75 4.18 3.87 1yalA1 ILE 40 HB -0.13 0.02 0.20 -0.04 1.89 1.95 1yalA1 ILE 40 HG12 -0.16 -0.05 0.06 -0.04 1.49 1.30 1yalA1 ILE 40 HG13 -0.21 0.01 0.10 -0.04 1.21 1.07 1yalA1 ILE 40 HG23 -0.02 0.00 -0.02 -0.04 0.93 0.85 1yalA1 ILE 40 HD13 -0.88 0.02 0.02 -0.04 0.88 -0.01 1yalA1 VAL 41 H -0.02 0.51 -0.23 -0.55 8.24 7.95 1yalA1 VAL 41 HA -0.00 0.08 0.63 -0.75 4.13 4.08 1yalA1 VAL 41 HB -0.01 0.03 0.13 -0.04 2.12 2.23 1yalA1 VAL 41 HG13 -0.01 -0.04 -0.26 -0.04 0.97 0.62 1yalA1 VAL 41 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 1yalA1 THR 42 H 0.00 0.71 0.16 -0.55 8.28 8.60 1yalA1 THR 42 HA 0.02 0.14 0.76 -0.75 4.39 4.56 1yalA1 THR 42 HB 0.02 -0.09 0.11 -0.04 4.32 4.31 1yalA1 THR 42 HG23 0.01 0.00 0.02 -0.04 1.22 1.22 1yalA1 GLY 43 H 0.01 0.58 -0.01 -0.55 8.43 8.47 1yalA1 GLY 43 HA2 0.03 0.13 0.32 -0.51 4.01 3.98 1yalA1 GLY 43 HA3 0.02 0.04 0.61 -0.51 4.01 4.18 1yalA1 ASN 44 H 0.01 0.08 -0.30 -0.55 8.53 7.78 1yalA1 ASN 44 HA 0.02 0.18 0.86 -0.75 4.76 5.07 1yalA1 ASN 44 HB2 0.01 -0.04 -0.07 -0.04 2.88 2.73 1yalA1 ASN 44 HB3 0.01 -0.02 -0.15 -0.04 2.79 2.59 1yalA1 ASN 44 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 1yalA1 ASN 44 HD22 0.01 -0.05 -0.07 -0.04 7.74 7.59 1yalA1 LEU 45 H 0.02 0.18 0.09 -0.55 8.37 8.12 1yalA1 LEU 45 HA 0.01 0.19 0.77 -0.75 4.35 4.57 1yalA1 LEU 45 HB2 0.03 0.22 0.04 -0.04 1.64 1.89 1yalA1 LEU 45 HB3 0.03 -0.08 0.16 -0.04 1.64 1.70 1yalA1 LEU 45 HG 0.02 -0.09 -0.33 -0.04 1.64 1.20 1yalA1 LEU 45 HD13 0.03 0.03 -0.20 -0.04 0.93 0.74 1yalA1 LEU 45 HD23 0.04 0.01 -0.26 -0.04 0.89 0.65 1yalA1 LEU 46 H 0.00 0.30 0.14 -0.55 8.37 8.27 1yalA1 LEU 46 HA 0.01 0.14 0.86 -0.75 4.35 4.61 1yalA1 LEU 46 HB2 0.00 0.03 -0.02 -0.04 1.64 1.61 1yalA1 LEU 46 HB3 0.01 -0.02 -0.12 -0.04 1.64 1.46 1yalA1 LEU 46 HG 0.01 0.05 -0.25 -0.04 1.64 1.40 1yalA1 LEU 46 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.81 1yalA1 LEU 46 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 1yalA1 GLU 47 H 0.01 0.14 0.13 -0.55 8.60 8.33 1yalA1 GLU 47 HA -0.01 0.16 0.75 -0.75 4.29 4.43 1yalA1 GLU 47 HB2 0.01 -0.07 0.18 -0.04 2.09 2.17 1yalA1 GLU 47 HB3 -0.01 0.02 0.01 -0.04 1.99 1.98 1yalA1 GLU 47 HG2 0.01 0.05 0.01 -0.04 2.34 2.36 1yalA1 GLU 47 HG3 0.02 0.03 -0.06 -0.04 2.34 2.29 1yalA1 LEU 48 H -0.05 0.19 0.13 -0.55 8.37 8.10 1yalA1 LEU 48 HA -0.01 0.14 0.79 -0.75 4.35 4.52 1yalA1 LEU 48 HB2 -0.07 -0.02 -0.00 -0.04 1.64 1.51 1yalA1 LEU 48 HB3 -0.04 0.06 0.02 -0.04 1.64 1.64 1yalA1 LEU 48 HG -0.02 0.03 -0.26 -0.04 1.64 1.35 1yalA1 LEU 48 HD13 -0.03 0.02 -0.17 -0.04 0.93 0.71 1yalA1 LEU 48 HD23 -0.00 0.03 -0.28 -0.04 0.89 0.59 1yalA1 SER 49 H -0.03 0.61 0.11 -0.55 8.46 8.61 1yalA1 SER 49 HA -0.12 0.08 0.73 -0.75 4.49 4.43 1yalA1 SER 49 HB2 0.02 0.16 -0.36 -0.04 3.95 3.73 1yalA1 SER 49 HB3 -0.07 -0.01 0.08 -0.04 3.93 3.89 1yalA1 GLU 50 H -0.31 0.25 0.20 -0.55 8.60 8.19 1yalA1 GLU 50 HA -0.45 0.14 0.43 -0.75 4.29 3.65 1yalA1 GLU 50 HB2 -0.80 -0.00 0.12 -0.04 2.09 1.36 1yalA1 GLU 50 HB3 -0.89 -0.02 -0.02 -0.04 1.99 1.01 1yalA1 GLU 50 HG2 -2.33 -0.03 -0.10 -0.04 2.34 -0.16 1yalA1 GLU 50 HG3 -0.75 0.09 -0.19 -0.04 2.34 1.45 1yalA1 GLN 51 H -0.15 0.16 -0.08 -0.55 8.47 7.86 1yalA1 GLN 51 HA -0.05 0.00 0.25 -0.75 4.36 3.80 1yalA1 GLN 51 HB2 0.05 -0.11 -0.07 -0.04 2.15 1.98 1yalA1 GLN 51 HB3 -0.29 0.21 -0.16 -0.04 2.02 1.74 1yalA1 GLN 51 HG2 0.13 0.29 -0.05 -0.04 2.40 2.73 1yalA1 GLN 51 HG3 -0.05 -0.04 -0.14 -0.04 2.39 2.12 1yalA1 GLN 51 HE21 0.07 0.62 0.21 -0.04 6.97 7.83 1yalA1 GLN 51 HE22 0.18 -0.05 0.05 -0.04 7.69 7.83 1yalA1 GLU 52 H -0.55 0.17 -0.47 -0.55 8.60 7.20 1yalA1 GLU 52 HA -0.78 0.03 0.36 -0.75 4.29 3.15 1yalA1 GLU 52 HB2 -0.46 0.03 0.05 -0.04 2.09 1.67 1yalA1 GLU 52 HB3 -0.21 0.13 0.05 -0.04 1.99 1.92 1yalA1 GLU 52 HG2 -0.05 0.02 -0.24 -0.04 2.34 2.03 1yalA1 GLU 52 HG3 0.16 -0.10 0.04 -0.04 2.34 2.40 1yalA1 LEU 53 H -0.31 0.29 -0.20 -0.55 8.37 7.60 1yalA1 LEU 53 HA -0.40 0.04 0.49 -0.75 4.35 3.72 1yalA1 LEU 53 HB2 -0.39 0.11 0.19 -0.04 1.64 1.51 1yalA1 LEU 53 HB3 -0.11 -0.06 0.02 -0.04 1.64 1.45 1yalA1 LEU 53 HG -0.20 0.09 0.06 -0.04 1.64 1.55 1yalA1 LEU 53 HD13 -0.14 -0.01 0.01 -0.04 0.93 0.75 1yalA1 LEU 53 HD23 -0.21 -0.00 -0.01 -0.04 0.89 0.62 1yalA1 VAL 54 H -0.22 0.48 -0.11 -0.55 8.24 7.83 1yalA1 VAL 54 HA 0.28 -0.01 0.28 -0.75 4.13 3.92 1yalA1 VAL 54 HB -0.04 0.08 0.11 -0.04 2.12 2.23 1yalA1 VAL 54 HG13 0.08 -0.03 -0.26 -0.04 0.97 0.72 1yalA1 VAL 54 HG23 -0.11 0.01 -0.10 -0.04 0.95 0.71 1yalA1 ASP 55 H -0.05 0.51 -0.17 -0.55 8.40 8.14 1yalA1 ASP 55 HA 0.06 0.10 0.42 -0.75 4.63 4.45 1yalA1 ASP 55 HB2 0.08 -0.03 0.07 -0.04 2.71 2.79 1yalA1 ASP 55 HB3 0.13 -0.01 -0.39 -0.04 2.70 2.39 1yalA1 CYS 56 H -0.09 0.52 -0.12 -0.55 8.50 8.27 1yalA1 CYS 56 HA 0.03 0.17 0.95 -0.75 4.58 4.97 1yalA1 CYS 56 HB2 -0.31 0.10 0.05 -0.04 2.97 2.77 1yalA1 CYS 56 HB3 0.21 -0.05 0.08 -0.04 2.97 3.17 1yalA1 ASP 57 H -0.11 0.64 0.08 -0.55 8.40 8.46 1yalA1 ASP 57 HA 0.02 0.06 0.69 -0.75 4.63 4.65 1yalA1 ASP 57 HB2 -0.04 0.01 0.13 -0.04 2.71 2.76 1yalA1 ASP 57 HB3 0.12 0.13 0.19 -0.04 2.70 3.10 1yalA1 LYS 58 H -0.10 0.28 0.18 -0.55 8.42 8.23 1yalA1 LYS 58 HA -0.15 0.18 0.33 -0.75 4.32 3.93 1yalA1 LYS 58 HB2 -0.16 0.00 0.12 -0.04 1.87 1.79 1yalA1 LYS 58 HB3 -0.11 0.08 0.11 -0.04 1.79 1.84 1yalA1 LYS 58 HG2 -0.65 -0.11 -0.00 -0.04 1.46 0.66 1yalA1 LYS 58 HG3 -0.44 -0.01 -0.11 -0.04 1.46 0.86 1yalA1 LYS 58 HD2 -0.09 0.06 0.09 -0.04 1.69 1.70 1yalA1 LYS 58 HD3 -0.16 -0.02 0.01 -0.04 1.68 1.47 1yalA1 LYS 58 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.89 1yalA1 LYS 58 HE3 -0.09 0.00 0.04 -0.04 2.99 2.90 1yalA1 HIS 59 H -0.21 -0.03 -0.41 -0.55 8.41 7.22 1yalA1 HIS 59 HA -0.16 0.19 0.70 -0.75 4.63 4.61 1yalA1 HIS 59 HB2 -0.09 -0.08 -0.02 -0.04 3.26 3.03 1yalA1 HIS 59 HB3 -0.15 -0.03 0.06 -0.04 3.20 3.03 1yalA1 HIS 59 HD2 -0.08 0.06 -0.03 -0.04 6.97 6.87 1yalA1 HIS 59 HE1 -0.01 0.04 -0.02 -0.04 7.75 7.72 1yalA1 SER 60 H -0.26 0.35 -0.26 -0.55 8.46 7.74 1yalA1 SER 60 HA -0.44 0.10 0.79 -0.75 4.49 4.17 1yalA1 SER 60 HB2 -0.72 0.20 0.10 -0.04 3.95 3.49 1yalA1 SER 60 HB3 -1.56 0.04 0.23 -0.04 3.93 2.60 1yalA1 TYR 61 H -0.39 0.62 0.28 -0.55 8.29 8.25 1yalA1 TYR 61 HA -0.06 0.27 0.93 -0.75 4.56 4.95 1yalA1 TYR 61 HB2 -0.12 0.13 -0.23 -0.04 3.06 2.80 1yalA1 TYR 61 HB3 -0.04 -0.08 0.11 -0.04 2.98 2.92 1yalA1 TYR 61 HD2 -0.15 -0.02 -0.16 -0.04 7.15 6.77 1yalA1 TYR 61 HE2 0.08 -0.04 -0.08 -0.04 6.85 6.77 1yalA1 GLY 62 H 0.08 0.18 -0.19 -0.55 8.43 7.96 1yalA1 GLY 62 HA2 0.36 0.14 0.33 -0.51 4.01 4.33 1yalA1 GLY 62 HA3 0.15 0.01 0.43 -0.51 4.01 4.09 1yalA1 CYS 63 H 0.12 0.19 0.20 -0.55 8.50 8.46 1yalA1 CYS 63 HA 0.21 0.05 0.32 -0.75 4.58 4.42 1yalA1 CYS 63 HB2 0.05 0.08 0.11 -0.04 2.97 3.17 1yalA1 CYS 63 HB3 0.06 -0.04 0.23 -0.04 2.97 3.18 1yalA1 LYS 64 H 0.17 0.63 -0.41 -0.55 8.42 8.26 1yalA1 LYS 64 HA 0.06 0.14 0.96 -0.75 4.32 4.73 1yalA1 LYS 64 HB2 0.10 0.17 0.15 -0.04 1.87 2.24 1yalA1 LYS 64 HB3 -0.02 -0.04 0.22 -0.04 1.79 1.90 1yalA1 LYS 64 HG2 0.02 0.01 0.01 -0.04 1.46 1.45 1yalA1 LYS 64 HG3 0.05 -0.09 -0.13 -0.04 1.46 1.25 1yalA1 LYS 64 HD2 0.04 0.04 0.04 -0.04 1.69 1.77 1yalA1 LYS 64 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.64 1yalA1 LYS 64 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1yalA1 LYS 64 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1yalA1 GLY 65 H 0.28 0.29 -0.34 -0.55 8.43 8.11 1yalA1 GLY 65 HA2 0.16 0.07 0.34 -0.51 4.01 4.07 1yalA1 GLY 65 HA3 -0.06 0.19 0.85 -0.51 4.01 4.48 1yalA1 GLY 66 H -0.47 0.34 0.20 -0.55 8.43 7.95 1yalA1 GLY 66 HA2 -0.96 0.08 0.53 -0.51 4.01 3.15 1yalA1 GLY 66 HA3 -2.49 0.02 0.28 -0.51 4.01 1.32 1yalA1 TYR 67 H -0.50 0.16 0.10 -0.55 8.29 7.50 1yalA1 TYR 67 HA -0.08 0.30 0.98 -0.75 4.56 5.01 1yalA1 TYR 67 HB2 -0.16 -0.14 -0.04 -0.04 3.06 2.68 1yalA1 TYR 67 HB3 -0.11 -0.07 0.02 -0.04 2.98 2.77 1yalA1 TYR 67 HD2 -0.14 -0.04 -0.09 -0.04 7.15 6.84 1yalA1 TYR 67 HE2 -0.01 0.17 0.00 -0.04 6.85 6.97 1yalA1 GLN 68 H 0.04 0.22 0.14 -0.55 8.47 8.32 1yalA1 GLN 68 HA -0.01 0.16 0.40 -0.75 4.36 4.16 1yalA1 GLN 68 HB2 -0.22 -0.05 0.11 -0.04 2.15 1.95 1yalA1 GLN 68 HB3 -0.30 0.08 -0.06 -0.04 2.02 1.69 1yalA1 GLN 68 HG2 0.06 0.03 -0.05 -0.04 2.40 2.40 1yalA1 GLN 68 HG3 0.07 -0.05 -0.00 -0.04 2.39 2.37 1yalA1 GLN 68 HE21 0.27 0.47 -0.06 -0.04 6.97 7.61 1yalA1 GLN 68 HE22 0.17 -0.11 -0.32 -0.04 7.69 7.38 1yalA1 THR 69 H -0.24 0.10 -0.03 -0.55 8.28 7.56 1yalA1 THR 69 HA -0.79 0.14 0.29 -0.75 4.39 3.27 1yalA1 THR 69 HB -0.06 0.08 -0.05 -0.04 4.32 4.26 1yalA1 THR 69 HG23 -0.23 0.02 -0.01 -0.04 1.22 0.96 1yalA1 THR 70 H -0.06 0.06 -0.25 -0.55 8.28 7.48 1yalA1 THR 70 HA -0.02 0.14 0.32 -0.75 4.39 4.08 1yalA1 THR 70 HB 0.10 0.02 -0.00 -0.04 4.32 4.40 1yalA1 THR 70 HG23 -0.21 0.03 -0.04 -0.04 1.22 0.96 1yalA1 SER 71 H 0.03 0.29 -0.38 -0.55 8.46 7.84 1yalA1 SER 71 HA 0.17 0.06 0.44 -0.75 4.49 4.40 1yalA1 SER 71 HB2 0.23 -0.03 0.01 -0.04 3.95 4.12 1yalA1 SER 71 HB3 0.50 -0.05 0.02 -0.04 3.93 4.36 1yalA1 LEU 72 H -0.17 0.51 -0.11 -0.55 8.37 8.05 1yalA1 LEU 72 HA -0.06 0.05 0.35 -0.75 4.35 3.93 1yalA1 LEU 72 HB2 -0.82 0.07 0.08 -0.04 1.64 0.94 1yalA1 LEU 72 HB3 -0.37 -0.02 -0.11 -0.04 1.64 1.11 1yalA1 LEU 72 HG -0.19 -0.00 0.01 -0.04 1.64 1.42 1yalA1 LEU 72 HD13 -0.33 -0.01 -0.20 -0.04 0.93 0.34 1yalA1 LEU 72 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.75 1yalA1 GLN 73 H -0.10 0.51 -0.24 -0.55 8.47 8.10 1yalA1 GLN 73 HA 0.17 0.04 0.37 -0.75 4.36 4.18 1yalA1 GLN 73 HB2 0.16 0.06 0.09 -0.04 2.15 2.41 1yalA1 GLN 73 HB3 0.08 0.06 0.08 -0.04 2.02 2.20 1yalA1 GLN 73 HG2 0.07 -0.03 -0.03 -0.04 2.40 2.36 1yalA1 GLN 73 HG3 0.06 0.00 -0.11 -0.04 2.39 2.31 1yalA1 GLN 73 HE21 0.02 0.06 0.01 -0.04 6.97 7.02 1yalA1 GLN 73 HE22 0.02 -0.02 0.01 -0.04 7.69 7.67 1yalA1 TYR 74 H 0.18 0.39 -0.32 -0.55 8.29 8.00 1yalA1 TYR 74 HA 0.04 0.01 0.39 -0.75 4.56 4.25 1yalA1 TYR 74 HB2 0.06 -0.02 0.15 -0.04 3.06 3.21 1yalA1 TYR 74 HB3 0.04 0.20 0.16 -0.04 2.98 3.34 1yalA1 TYR 74 HD2 0.03 -0.00 -0.23 -0.04 7.15 6.90 1yalA1 TYR 74 HE2 0.04 0.09 -0.09 -0.04 6.85 6.86 1yalA1 VAL 75 H 0.16 0.37 -0.25 -0.55 8.24 7.97 1yalA1 VAL 75 HA 0.08 0.15 0.37 -0.75 4.13 3.97 1yalA1 VAL 75 HB 0.03 0.08 0.04 -0.04 2.12 2.23 1yalA1 VAL 75 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.79 1yalA1 VAL 75 HG23 0.12 0.04 -0.07 -0.04 0.95 1.00 1yalA1 ALA 76 H 0.02 0.39 -0.24 -0.55 8.40 8.02 1yalA1 ALA 76 HA -0.05 0.11 0.39 -0.75 4.34 4.04 1yalA1 ALA 76 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 1yalA1 ASN 77 H -0.07 0.37 -0.23 -0.55 8.53 8.06 1yalA1 ASN 77 HA -0.06 0.09 0.56 -0.75 4.76 4.59 1yalA1 ASN 77 HB2 -0.15 0.03 0.16 -0.04 2.88 2.88 1yalA1 ASN 77 HB3 -0.10 -0.06 -0.03 -0.04 2.79 2.56 1yalA1 ASN 77 HD21 0.01 -0.08 -0.03 -0.04 7.03 6.89 1yalA1 ASN 77 HD22 -0.01 -0.03 -0.04 -0.04 7.74 7.61 1yalA1 ASN 78 H -0.27 0.63 0.11 -0.55 8.53 8.45 1yalA1 ASN 78 HA -0.14 0.18 1.01 -0.75 4.76 5.06 1yalA1 ASN 78 HB2 -0.77 0.13 0.05 -0.04 2.88 2.25 1yalA1 ASN 78 HB3 -0.22 -0.09 0.10 -0.04 2.79 2.53 1yalA1 ASN 78 HD21 -0.13 -0.07 -0.07 -0.04 7.03 6.72 1yalA1 ASN 78 HD22 -0.13 0.03 -0.04 -0.04 7.74 7.57 1yalA1 GLY 79 H -0.09 0.39 0.01 -0.55 8.43 8.19 1yalA1 GLY 79 HA2 -0.03 0.18 0.41 -0.51 4.01 4.06 1yalA1 GLY 79 HA3 -0.06 0.00 0.28 -0.51 4.01 3.73 1yalA1 VAL 80 H -0.02 0.50 0.25 -0.55 8.24 8.42 1yalA1 VAL 80 HA 0.16 0.11 0.73 -0.75 4.13 4.38 1yalA1 VAL 80 HB 0.09 0.01 -0.14 -0.04 2.12 2.04 1yalA1 VAL 80 HG13 -0.00 0.03 -0.03 -0.04 0.97 0.93 1yalA1 VAL 80 HG23 0.02 0.01 0.06 -0.04 0.95 0.99 1yalA1 HIS 81 H 0.29 0.06 0.13 -0.55 8.41 8.35 1yalA1 HIS 81 HA 0.05 0.38 0.73 -0.75 4.63 5.04 1yalA1 HIS 81 HB2 0.20 -0.13 0.06 -0.04 3.26 3.35 1yalA1 HIS 81 HB3 0.11 0.02 0.09 -0.04 3.20 3.38 1yalA1 HIS 81 HD2 0.05 0.44 -0.10 -0.04 6.97 7.30 1yalA1 HIS 81 HE1 0.08 -0.02 -0.05 -0.04 7.75 7.72 1yalA1 THR 82 H 0.15 0.25 0.19 -0.55 8.28 8.32 1yalA1 THR 82 HA 0.04 0.17 0.62 -0.75 4.39 4.46 1yalA1 THR 82 HB 0.04 -0.01 0.18 -0.04 4.32 4.49 1yalA1 THR 82 HG23 0.03 0.06 0.06 -0.04 1.22 1.34 1yalA1 SER 83 H 0.02 0.65 0.10 -0.55 8.46 8.69 1yalA1 SER 83 HA 0.05 0.16 0.14 -0.75 4.49 4.08 1yalA1 SER 83 HB2 0.02 -0.06 -0.08 -0.04 3.95 3.80 1yalA1 SER 83 HB3 -0.03 0.15 -0.24 -0.04 3.93 3.77 1yalA1 LYS 84 H 0.04 0.09 -0.19 -0.55 8.42 7.80 1yalA1 LYS 84 HA 0.04 0.07 0.33 -0.75 4.32 4.01 1yalA1 LYS 84 HB2 0.04 -0.08 0.05 -0.04 1.87 1.83 1yalA1 LYS 84 HB3 0.03 0.07 -0.09 -0.04 1.79 1.76 1yalA1 LYS 84 HG2 0.03 -0.05 0.06 -0.04 1.46 1.45 1yalA1 LYS 84 HG3 0.03 0.03 0.03 -0.04 1.46 1.50 1yalA1 LYS 84 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 1yalA1 LYS 84 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 1yalA1 LYS 84 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1yalA1 LYS 84 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 1yalA1 VAL 85 H 0.07 -0.01 -0.41 -0.55 8.24 7.33 1yalA1 VAL 85 HA 0.02 0.08 0.45 -0.75 4.13 3.93 1yalA1 VAL 85 HB 0.11 -0.10 0.06 -0.04 2.12 2.15 1yalA1 VAL 85 HG13 0.07 0.07 -0.14 -0.04 0.97 0.93 1yalA1 VAL 85 HG23 0.05 0.00 -0.10 -0.04 0.95 0.86 1yalA1 TYR 86 H 0.15 0.26 -0.31 -0.55 8.29 7.85 1yalA1 TYR 86 HA -0.04 0.19 0.70 -0.75 4.56 4.66 1yalA1 TYR 86 HB2 -0.05 0.03 -0.20 -0.04 3.06 2.80 1yalA1 TYR 86 HB3 0.00 -0.15 0.06 -0.04 2.98 2.86 1yalA1 TYR 86 HD2 -0.07 0.12 -0.14 -0.04 7.15 7.01 1yalA1 TYR 86 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 1yalA1 PRO 87 HA 0.09 -0.05 0.51 -0.51 4.44 4.49 1yalA1 PRO 87 HB2 0.07 0.02 -0.03 -0.04 2.28 2.31 1yalA1 PRO 87 HB3 0.06 0.09 0.07 -0.04 2.02 2.21 1yalA1 PRO 87 HG2 0.05 -0.04 -0.05 -0.04 2.03 1.95 1yalA1 PRO 87 HG3 0.03 0.05 -0.02 -0.04 2.03 2.05 1yalA1 PRO 87 HD2 0.08 0.09 -0.00 -0.04 3.68 3.81 1yalA1 PRO 87 HD3 0.06 0.30 -0.41 -0.04 3.65 3.56 1yalA1 TYR 88 H 0.18 0.11 0.18 -0.55 8.29 8.21 1yalA1 TYR 88 HA -0.01 -0.04 0.53 -0.75 4.56 4.29 1yalA1 TYR 88 HB2 -0.03 -0.06 0.17 -0.04 3.06 3.09 1yalA1 TYR 88 HB3 0.06 0.09 0.13 -0.04 2.98 3.21 1yalA1 TYR 88 HD2 0.01 0.00 -0.04 -0.04 7.15 7.09 1yalA1 TYR 88 HE2 0.07 0.10 -0.07 -0.04 6.85 6.91 1yalA1 GLN 89 H -0.42 0.02 0.22 -0.55 8.47 7.75 1yalA1 GLN 89 HA -0.11 0.27 0.91 -0.75 4.36 4.67 1yalA1 GLN 89 HB2 0.12 0.01 0.04 -0.04 2.15 2.28 1yalA1 GLN 89 HB3 0.14 0.01 0.06 -0.04 2.02 2.19 1yalA1 GLN 89 HG2 -0.02 0.03 -0.10 -0.04 2.40 2.26 1yalA1 GLN 89 HG3 0.01 0.10 -0.41 -0.04 2.39 2.04 1yalA1 GLN 89 HE21 -0.49 -0.02 -0.06 -0.04 6.97 6.36 1yalA1 GLN 89 HE22 -0.13 -0.01 -0.05 -0.04 7.69 7.47 1yalA1 ALA 90 H -1.66 -0.05 0.06 -0.55 8.40 6.21 1yalA1 ALA 90 HA -0.40 -0.00 0.28 -0.75 4.34 3.46 1yalA1 ALA 90 HB3 -0.05 0.05 -0.01 -0.04 1.41 1.36 1yalA1 LYS 91 H -0.19 0.16 -0.16 -0.55 8.42 7.68 1yalA1 LYS 91 HA -0.13 0.08 0.55 -0.75 4.32 4.07 1yalA1 LYS 91 HB2 -0.06 0.09 -0.35 -0.04 1.87 1.51 1yalA1 LYS 91 HB3 -0.63 0.03 -0.24 -0.04 1.79 0.90 1yalA1 LYS 91 HG2 -0.21 -0.03 0.06 -0.04 1.46 1.23 1yalA1 LYS 91 HG3 -0.10 0.15 0.16 -0.04 1.46 1.63 1yalA1 LYS 91 HD2 0.04 0.03 -0.08 -0.04 1.69 1.63 1yalA1 LYS 91 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.54 1yalA1 LYS 91 HE2 -0.03 -0.03 0.04 -0.04 2.99 2.92 1yalA1 LYS 91 HE3 -0.02 0.09 0.02 -0.04 2.99 3.04 1yalA1 GLN 92 H -0.20 0.18 0.12 -0.55 8.47 8.01 1yalA1 GLN 92 HA -0.05 0.10 0.78 -0.75 4.36 4.44 1yalA1 GLN 92 HB2 0.01 -0.19 0.03 -0.04 2.15 1.97 1yalA1 GLN 92 HB3 -0.06 0.00 0.11 -0.04 2.02 2.03 1yalA1 GLN 92 HG2 0.00 0.17 -0.15 -0.04 2.40 2.38 1yalA1 GLN 92 HG3 0.04 0.05 -0.17 -0.04 2.39 2.28 1yalA1 GLN 92 HE21 0.01 -0.03 -0.10 -0.04 6.97 6.81 1yalA1 GLN 92 HE22 0.05 0.36 0.09 -0.04 7.69 8.15 1yalA1 TYR 93 H 0.11 0.16 0.08 -0.55 8.29 8.08 1yalA1 TYR 93 HA 0.02 0.16 0.72 -0.75 4.56 4.71 1yalA1 TYR 93 HB2 0.05 0.06 -0.02 -0.04 3.06 3.11 1yalA1 TYR 93 HB3 0.02 -0.12 0.15 -0.04 2.98 2.99 1yalA1 TYR 93 HD2 0.00 -0.00 -0.09 -0.04 7.15 7.02 1yalA1 TYR 93 HE2 -0.03 -0.02 -0.11 -0.04 6.85 6.65 1yalA1 LYS 94 H 0.19 0.08 0.10 -0.55 8.42 8.24 1yalA1 LYS 94 HA 0.07 0.10 0.42 -0.75 4.32 4.16 1yalA1 LYS 94 HB2 0.05 0.03 -0.09 -0.04 1.87 1.83 1yalA1 LYS 94 HB3 0.05 0.03 0.08 -0.04 1.79 1.91 1yalA1 LYS 94 HG2 0.06 0.02 0.03 -0.04 1.46 1.53 1yalA1 LYS 94 HG3 0.10 -0.07 0.11 -0.04 1.46 1.56 1yalA1 LYS 94 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1yalA1 LYS 94 HD3 0.03 0.03 0.01 -0.04 1.68 1.70 1yalA1 LYS 94 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 1yalA1 LYS 94 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 1yalA1 CYS 95 H 0.07 0.15 0.15 -0.55 8.50 8.32 1yalA1 CYS 95 HA 0.16 0.00 0.40 -0.75 4.58 4.39 1yalA1 CYS 95 HB2 0.08 0.25 0.00 -0.04 2.97 3.26 1yalA1 CYS 95 HB3 0.08 -0.02 0.16 -0.04 2.97 3.15 1yalA1 ARG 96 H 0.26 0.16 0.14 -0.55 8.46 8.46 1yalA1 ARG 96 HA -0.05 0.17 0.77 -0.75 4.34 4.48 1yalA1 ARG 96 HB2 -0.38 0.02 0.03 -0.04 1.90 1.53 1yalA1 ARG 96 HB3 -0.28 0.01 0.11 -0.04 1.80 1.60 1yalA1 ARG 96 HG2 -0.07 -0.02 -0.10 -0.04 1.67 1.44 1yalA1 ARG 96 HG3 0.01 0.09 -0.67 -0.04 1.67 1.06 1yalA1 ARG 96 HD2 -0.15 0.00 -0.04 -0.04 3.22 2.99 1yalA1 ARG 96 HD3 -0.05 -0.07 -0.06 -0.04 3.22 3.00 1yalA1 ALA 97 H 0.15 0.09 -0.11 -0.55 8.40 7.98 1yalA1 ALA 97 HA -0.02 0.08 0.26 -0.75 4.34 3.90 1yalA1 ALA 97 HB3 0.27 0.03 0.04 -0.04 1.41 1.70 1yalA1 THR 98 H 0.02 0.03 -0.26 -0.55 8.28 7.52 1yalA1 THR 98 HA 0.06 0.21 0.50 -0.75 4.39 4.39 1yalA1 THR 98 HB 0.01 0.04 0.01 -0.04 4.32 4.34 1yalA1 THR 98 HG23 0.04 -0.00 -0.01 -0.04 1.22 1.21 1yalA1 ASP 99 H -0.08 0.13 -0.20 -0.55 8.40 7.70 1yalA1 ASP 99 HA -0.04 0.07 0.39 -0.75 4.63 4.29 1yalA1 ASP 99 HB2 -0.13 0.08 0.01 -0.04 2.71 2.62 1yalA1 ASP 99 HB3 -0.07 -0.03 0.12 -0.04 2.70 2.68 1yalA1 LYS 100 H -0.15 0.16 -0.83 -0.55 8.42 7.05 1yalA1 LYS 100 HA -0.14 0.10 0.70 -0.75 4.32 4.23 1yalA1 LYS 100 HB2 -0.62 0.17 0.06 -0.04 1.87 1.45 1yalA1 LYS 100 HB3 -0.73 0.08 -0.07 -0.04 1.79 1.03 1yalA1 LYS 100 HG2 -0.51 -0.16 -0.15 -0.04 1.46 0.60 1yalA1 LYS 100 HG3 -0.24 0.03 -0.12 -0.04 1.46 1.09 1yalA1 LYS 100 HD2 -0.29 0.01 -0.29 -0.04 1.69 1.08 1yalA1 LYS 100 HD3 -0.55 0.19 -0.13 -0.04 1.68 1.14 1yalA1 LYS 100 HE2 -0.93 -0.17 -0.07 -0.04 2.99 1.78 1yalA1 LYS 100 HE3 -0.27 0.37 0.04 -0.04 2.99 3.08 1yalA1 PRO 101 HA 0.07 0.17 0.66 -0.51 4.44 4.83 1yalA1 PRO 101 HB2 0.03 -0.20 0.17 -0.04 2.28 2.25 1yalA1 PRO 101 HB3 0.02 0.04 0.07 -0.04 2.02 2.11 1yalA1 PRO 101 HG2 0.04 -0.03 -0.20 -0.04 2.03 1.80 1yalA1 PRO 101 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 1yalA1 PRO 101 HD2 -0.04 0.07 0.17 -0.04 3.68 3.84 1yalA1 PRO 101 HD3 -0.04 0.24 0.20 -0.04 3.65 4.01 1yalA1 GLY 102 H 0.05 0.02 0.12 -0.55 8.43 8.06 1yalA1 GLY 102 HA2 0.04 -0.02 0.36 -0.51 4.01 3.87 1yalA1 GLY 102 HA3 0.07 0.03 0.55 -0.51 4.01 4.15 1yalA1 PRO 103 HA -0.04 0.13 0.54 -0.51 4.44 4.57 1yalA1 PRO 103 HB2 -0.02 0.07 -0.11 -0.04 2.28 2.18 1yalA1 PRO 103 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 1yalA1 PRO 103 HG2 -0.00 0.00 -0.00 -0.04 2.03 1.99 1yalA1 PRO 103 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 1yalA1 PRO 103 HD2 0.03 0.03 0.23 -0.04 3.68 3.92 1yalA1 PRO 103 HD3 0.01 0.09 0.15 -0.04 3.65 3.87 1yalA1 LYS 104 H -0.09 0.19 0.07 -0.55 8.42 8.04 1yalA1 LYS 104 HA -0.26 0.20 0.53 -0.75 4.32 4.04 1yalA1 LYS 104 HB2 -0.12 -0.05 0.10 -0.04 1.87 1.76 1yalA1 LYS 104 HB3 -0.17 0.08 -0.08 -0.04 1.79 1.58 1yalA1 LYS 104 HG2 -0.96 0.00 -0.25 -0.04 1.46 0.21 1yalA1 LYS 104 HG3 -0.24 -0.00 -0.17 -0.04 1.46 1.01 1yalA1 LYS 104 HD2 -0.10 0.13 -0.07 -0.04 1.69 1.61 1yalA1 LYS 104 HD3 -0.03 0.04 -0.07 -0.04 1.68 1.58 1yalA1 LYS 104 HE2 -0.06 -0.07 -0.02 -0.04 2.99 2.80 1yalA1 LYS 104 HE3 -0.06 0.06 -0.03 -0.04 2.99 2.92 1yalA1 VAL 105 H -0.06 0.65 0.21 -0.55 8.24 8.49 1yalA1 VAL 105 HA -0.02 0.08 0.72 -0.75 4.13 4.15 1yalA1 VAL 105 HB -0.02 -0.04 0.11 -0.04 2.12 2.13 1yalA1 VAL 105 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.83 1yalA1 VAL 105 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.82 1yalA1 LYS 106 H -0.01 0.19 0.21 -0.55 8.42 8.25 1yalA1 LYS 106 HA -0.03 0.20 0.94 -0.75 4.32 4.69 1yalA1 LYS 106 HB2 -0.03 -0.01 -0.10 -0.04 1.87 1.69 1yalA1 LYS 106 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 1yalA1 LYS 106 HG2 -0.04 0.22 0.15 -0.04 1.46 1.75 1yalA1 LYS 106 HG3 -0.05 0.02 -0.02 -0.04 1.46 1.38 1yalA1 LYS 106 HD2 -0.05 0.10 -0.16 -0.04 1.69 1.55 1yalA1 LYS 106 HD3 -0.03 -0.10 -0.10 -0.04 1.68 1.40 1yalA1 LYS 106 HE2 -0.02 -0.11 -0.00 -0.04 2.99 2.82 1yalA1 LYS 106 HE3 -0.00 -0.13 -0.06 -0.04 2.99 2.76 1yalA1 ILE 107 H -0.04 0.33 0.08 -0.55 8.25 8.07 1yalA1 ILE 107 HA -0.06 0.13 0.85 -0.75 4.18 4.34 1yalA1 ILE 107 HB -0.14 0.13 0.15 -0.04 1.89 2.00 1yalA1 ILE 107 HG12 -0.04 -0.04 -0.30 -0.04 1.49 1.07 1yalA1 ILE 107 HG13 -0.10 -0.00 -0.30 -0.04 1.21 0.77 1yalA1 ILE 107 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1yalA1 ILE 107 HD13 -0.01 0.06 -0.07 -0.04 0.88 0.82 1yalA1 THR 108 H -0.26 0.49 0.50 -0.55 8.28 8.47 1yalA1 THR 108 HA -0.11 0.16 0.72 -0.75 4.39 4.41 1yalA1 THR 108 HB -0.47 0.04 0.02 -0.04 4.32 3.87 1yalA1 THR 108 HG23 0.09 0.01 -0.03 -0.04 1.22 1.25 1yalA1 GLY 109 H -0.94 0.41 0.28 -0.55 8.43 7.63 1yalA1 GLY 109 HA2 -0.21 0.08 0.35 -0.51 4.01 3.72 1yalA1 GLY 109 HA3 -0.48 0.06 0.38 -0.51 4.01 3.46 1yalA1 TYR 110 H -0.33 0.29 0.21 -0.55 8.29 7.91 1yalA1 TYR 110 HA 0.06 0.19 0.95 -0.75 4.56 5.01 1yalA1 TYR 110 HB2 0.01 0.09 -0.05 -0.04 3.06 3.06 1yalA1 TYR 110 HB3 -0.05 -0.01 -0.23 -0.04 2.98 2.65 1yalA1 TYR 110 HD2 0.05 0.06 -0.33 -0.04 7.15 6.89 1yalA1 TYR 110 HE2 -0.01 -0.01 -0.10 -0.04 6.85 6.69 1yalA1 LYS 111 H -0.16 0.67 0.35 -0.55 8.42 8.73 1yalA1 LYS 111 HA -0.08 0.14 0.89 -0.75 4.32 4.51 1yalA1 LYS 111 HB2 -0.93 0.03 -0.06 -0.04 1.87 0.87 1yalA1 LYS 111 HB3 -0.22 0.06 0.04 -0.04 1.79 1.63 1yalA1 LYS 111 HG2 -0.12 0.04 -0.09 -0.04 1.46 1.25 1yalA1 LYS 111 HG3 -0.09 -0.06 -0.40 -0.04 1.46 0.87 1yalA1 LYS 111 HD2 -0.06 0.04 -0.10 -0.04 1.69 1.53 1yalA1 LYS 111 HD3 -0.11 -0.00 -0.05 -0.04 1.68 1.48 1yalA1 LYS 111 HE2 -0.40 -0.02 -0.08 -0.04 2.99 2.44 1yalA1 LYS 111 HE3 -0.75 -0.02 -0.14 -0.04 2.99 2.04 1yalA1 ARG 112 H -0.04 0.17 0.16 -0.55 8.46 8.19 1yalA1 ARG 112 HA -0.32 0.20 0.95 -0.75 4.34 4.41 1yalA1 ARG 112 HB2 -0.10 -0.07 0.01 -0.04 1.90 1.69 1yalA1 ARG 112 HB3 -0.05 -0.05 0.10 -0.04 1.80 1.76 1yalA1 ARG 112 HG2 -0.11 -0.08 -0.13 -0.04 1.67 1.31 1yalA1 ARG 112 HG3 -0.28 0.29 0.01 -0.04 1.67 1.65 1yalA1 ARG 112 HD2 -1.17 -0.04 -0.04 -0.04 3.22 1.93 1yalA1 ARG 112 HD3 -0.09 -0.08 -0.01 -0.04 3.22 3.00 1yalA1 VAL 113 H -0.11 0.66 0.26 -0.55 8.24 8.50 1yalA1 VAL 113 HA 0.10 0.11 0.56 -0.75 4.13 4.15 1yalA1 VAL 113 HB 0.04 -0.06 0.01 -0.04 2.12 2.07 1yalA1 VAL 113 HG13 0.01 0.05 -0.24 -0.04 0.97 0.75 1yalA1 VAL 113 HG23 0.16 0.00 -0.18 -0.04 0.95 0.89 1yalA1 PRO 114 HA -0.01 -0.04 0.48 -0.51 4.44 4.36 1yalA1 PRO 114 HB2 -0.00 0.04 0.05 -0.04 2.28 2.33 1yalA1 PRO 114 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1yalA1 PRO 114 HG2 0.00 -0.05 0.10 -0.04 2.03 2.04 1yalA1 PRO 114 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1yalA1 PRO 114 HD2 0.04 0.07 0.21 -0.04 3.68 3.97 1yalA1 PRO 114 HD3 0.02 0.20 0.15 -0.04 3.65 3.99 1yalA1 SER 115 H 0.00 0.02 0.22 -0.55 8.46 8.15 1yalA1 SER 115 HA 0.05 0.18 0.49 -0.75 4.49 4.46 1yalA1 SER 115 HB2 0.02 0.00 0.10 -0.04 3.95 4.03 1yalA1 SER 115 HB3 0.05 -0.03 0.21 -0.04 3.93 4.12 1yalA1 ASN 116 H 0.11 0.58 0.11 -0.55 8.53 8.78 1yalA1 ASN 116 HA 0.18 0.11 0.26 -0.75 4.76 4.56 1yalA1 ASN 116 HB2 0.04 0.08 -0.24 -0.04 2.88 2.72 1yalA1 ASN 116 HB3 0.07 -0.09 -0.21 -0.04 2.79 2.52 1yalA1 ASN 116 HD21 0.04 -0.00 -0.05 -0.04 7.03 6.97 1yalA1 ASN 116 HD22 0.04 0.01 -0.13 -0.04 7.74 7.62 1yalA1 GLU 118 HA -0.87 -0.03 0.25 -0.75 4.29 2.89 1yalA1 GLU 118 HB2 -0.10 0.25 0.08 -0.04 2.09 2.27 1yalA1 GLU 118 HB3 -0.09 -0.21 0.14 -0.04 1.99 1.79 1yalA1 GLU 118 HG2 -0.13 -0.04 -0.23 -0.04 2.34 1.90 1yalA1 GLU 118 HG3 -0.03 0.03 -0.04 -0.04 2.34 2.26 1yalA1 THR 119 H -0.10 0.20 0.11 -0.55 8.28 7.95 1yalA1 THR 119 HA -0.06 0.10 0.43 -0.75 4.39 4.10 1yalA1 THR 119 HB -0.01 0.00 0.07 -0.04 4.32 4.34 1yalA1 THR 119 HG23 0.14 0.02 -0.08 -0.04 1.22 1.26 1yalA1 SER 120 H -0.08 0.18 -0.14 -0.55 8.46 7.88 1yalA1 SER 120 HA -0.04 0.09 0.44 -0.75 4.49 4.22 1yalA1 SER 120 HB2 -0.04 0.13 0.01 -0.04 3.95 4.01 1yalA1 SER 120 HB3 -0.01 0.02 0.03 -0.04 3.93 3.92 1yalA1 PHE 121 H -0.06 0.10 -0.35 -0.55 8.34 7.48 1yalA1 PHE 121 HA -0.11 0.04 0.29 -0.75 4.62 4.09 1yalA1 PHE 121 HB2 -0.38 -0.00 0.06 -0.04 3.15 2.78 1yalA1 PHE 121 HB3 -0.35 0.17 0.08 -0.04 3.06 2.91 1yalA1 PHE 121 HD2 -0.00 0.03 -0.14 -0.04 7.28 7.12 1yalA1 PHE 121 HE2 0.14 0.03 -0.06 -0.04 7.38 7.45 1yalA1 PHE 121 HZ 0.14 -0.04 -0.06 -0.04 7.32 7.31 1yalA1 LEU 122 H -0.22 0.62 -0.12 -0.55 8.37 8.11 1yalA1 LEU 122 HA -0.44 -0.00 0.37 -0.75 4.35 3.52 1yalA1 LEU 122 HB2 -1.10 0.06 0.04 -0.04 1.64 0.60 1yalA1 LEU 122 HB3 -1.41 0.04 -0.08 -0.04 1.64 0.15 1yalA1 LEU 122 HG -0.30 0.17 0.01 -0.04 1.64 1.48 1yalA1 LEU 122 HD13 -0.30 -0.01 -0.09 -0.04 0.93 0.48 1yalA1 LEU 122 HD23 -0.77 -0.02 -0.09 -0.04 0.89 -0.03 1yalA1 GLY 123 H -0.34 0.48 -0.24 -0.55 8.43 7.78 1yalA1 GLY 123 HA2 -0.03 0.07 0.40 -0.51 4.01 3.94 1yalA1 GLY 123 HA3 -0.05 0.03 0.30 -0.51 4.01 3.78 1yalA1 ALA 124 H -0.19 0.45 -0.25 -0.55 8.40 7.86 1yalA1 ALA 124 HA -0.24 0.08 0.54 -0.75 4.34 3.96 1yalA1 ALA 124 HB3 -0.29 -0.00 0.02 -0.04 1.41 1.10 1yalA1 LEU 125 H -0.25 0.55 -0.03 -0.55 8.37 8.09 1yalA1 LEU 125 HA -0.03 0.30 0.41 -0.75 4.35 4.27 1yalA1 LEU 125 HB2 -0.34 -0.02 0.06 -0.04 1.64 1.29 1yalA1 LEU 125 HB3 -0.05 0.03 0.04 -0.04 1.64 1.63 1yalA1 LEU 125 HG 0.38 -0.03 -0.26 -0.04 1.64 1.68 1yalA1 LEU 125 HD13 0.21 -0.03 -0.17 -0.04 0.93 0.90 1yalA1 LEU 125 HD23 0.27 -0.03 -0.12 -0.04 0.89 0.97 1yalA1 ALA 126 H 0.04 0.44 -0.47 -0.55 8.40 7.87 1yalA1 ALA 126 HA 0.24 -0.05 0.36 -0.75 4.34 4.13 1yalA1 ALA 126 HB3 0.18 0.03 0.05 -0.04 1.41 1.63 1yalA1 ASN 127 H 0.07 0.37 -0.56 -0.55 8.53 7.87 1yalA1 ASN 127 HA 0.23 0.11 0.81 -0.75 4.76 5.16 1yalA1 ASN 127 HB2 -0.14 0.14 0.10 -0.04 2.88 2.94 1yalA1 ASN 127 HB3 -0.05 -0.08 0.02 -0.04 2.79 2.64 1yalA1 ASN 127 HD21 -0.02 -0.08 -0.01 -0.04 7.03 6.88 1yalA1 ASN 127 HD22 -0.13 -0.04 0.02 -0.04 7.74 7.55 1yalA1 GLN 128 H -0.01 0.38 0.04 -0.55 8.47 8.35 1yalA1 GLN 128 HA -1.22 0.04 0.33 -0.75 4.36 2.76 1yalA1 GLN 128 HB2 -0.39 -0.03 0.13 -0.04 2.15 1.82 1yalA1 GLN 128 HB3 -0.29 0.13 -0.13 -0.04 2.02 1.69 1yalA1 GLN 128 HG2 -0.20 0.04 -0.37 -0.04 2.40 1.83 1yalA1 GLN 128 HG3 -0.07 0.00 -0.03 -0.04 2.39 2.24 1yalA1 GLN 128 HE21 -0.14 -0.09 -0.08 -0.04 6.97 6.62 1yalA1 GLN 128 HE22 -0.03 0.05 -0.05 -0.04 7.69 7.62 1yalA1 PRO 129 HA -0.02 0.14 0.60 -0.51 4.44 4.65 1yalA1 PRO 129 HB2 -0.10 -0.05 -0.01 -0.04 2.28 2.08 1yalA1 PRO 129 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 1yalA1 PRO 129 HG2 -0.23 0.08 0.08 -0.04 2.03 1.92 1yalA1 PRO 129 HG3 -0.27 -0.05 0.06 -0.04 2.03 1.73 1yalA1 PRO 129 HD2 -0.53 0.09 0.19 -0.04 3.68 3.39 1yalA1 PRO 129 HD3 -1.60 0.13 0.14 -0.04 3.65 2.28 1yalA1 LEU 130 H 0.01 0.33 0.38 -0.55 8.37 8.55 1yalA1 LEU 130 HA 0.06 0.28 0.99 -0.75 4.35 4.93 1yalA1 LEU 130 HB2 -0.07 -0.15 0.04 -0.04 1.64 1.43 1yalA1 LEU 130 HB3 0.01 0.02 0.03 -0.04 1.64 1.65 1yalA1 LEU 130 HG -0.17 0.04 -0.05 -0.04 1.64 1.42 1yalA1 LEU 130 HD13 -0.68 -0.03 -0.06 -0.04 0.93 0.13 1yalA1 LEU 130 HD23 -0.10 0.04 -0.39 -0.04 0.89 0.40 1yalA1 SER 131 H 0.12 0.72 0.41 -0.55 8.46 9.17 1yalA1 SER 131 HA 0.06 0.17 0.86 -0.75 4.49 4.82 1yalA1 SER 131 HB2 0.05 0.05 0.00 -0.04 3.95 4.01 1yalA1 SER 131 HB3 0.15 -0.03 0.22 -0.04 3.93 4.23 1yalA1 VAL 132 H 0.07 0.63 0.36 -0.55 8.24 8.75 1yalA1 VAL 132 HA 0.17 0.32 1.09 -0.75 4.13 4.96 1yalA1 VAL 132 HB 0.22 0.15 0.07 -0.04 2.12 2.52 1yalA1 VAL 132 HG13 0.34 -0.02 -0.25 -0.04 0.97 0.99 1yalA1 VAL 132 HG23 0.14 -0.02 -0.27 -0.04 0.95 0.75 1yalA1 LEU 133 H 0.11 0.22 0.20 -0.55 8.37 8.35 1yalA1 LEU 133 HA 0.01 0.26 1.20 -0.75 4.35 5.06 1yalA1 LEU 133 HB2 0.08 -0.03 0.12 -0.04 1.64 1.77 1yalA1 LEU 133 HB3 0.04 -0.06 0.04 -0.04 1.64 1.62 1yalA1 LEU 133 HG 0.13 0.11 -0.05 -0.04 1.64 1.78 1yalA1 LEU 133 HD13 0.09 -0.02 -0.03 -0.04 0.93 0.92 1yalA1 LEU 133 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.78 1yalA1 VAL 134 H -0.02 0.62 0.36 -0.55 8.24 8.65 1yalA1 VAL 134 HA -0.01 0.33 0.66 -0.75 4.13 4.35 1yalA1 VAL 134 HB -0.05 0.04 -0.10 -0.04 2.12 1.97 1yalA1 VAL 134 HG13 0.06 -0.01 -0.37 -0.04 0.97 0.62 1yalA1 VAL 134 HG23 -0.14 -0.03 -0.33 -0.04 0.95 0.41 1yalA1 GLU 135 H -0.04 0.66 0.16 -0.55 8.60 8.82 1yalA1 GLU 135 HA -0.07 0.08 0.68 -0.75 4.29 4.23 1yalA1 GLU 135 HB2 -0.01 -0.09 -0.46 -0.04 2.09 1.49 1yalA1 GLU 135 HB3 -0.00 0.11 0.08 -0.04 1.99 2.14 1yalA1 GLU 135 HG2 -0.03 -0.14 -0.20 -0.04 2.34 1.93 1yalA1 GLU 135 HG3 -0.01 0.31 -0.02 -0.04 2.34 2.58 1yalA1 ALA 136 H -0.20 0.19 0.02 -0.55 8.40 7.86 1yalA1 ALA 136 HA -1.25 0.20 0.82 -0.75 4.34 3.36 1yalA1 ALA 136 HB3 -0.63 0.03 -0.11 -0.04 1.41 0.67 1yalA1 GLY 137 H -0.08 0.01 -0.04 -0.55 8.43 7.77 1yalA1 GLY 137 HA2 -0.02 0.15 0.38 -0.51 4.01 4.02 1yalA1 GLY 137 HA3 -0.02 0.02 0.27 -0.51 4.01 3.78 1yalA1 GLY 138 H 0.06 -0.01 -0.31 -0.55 8.43 7.62 1yalA1 GLY 138 HA2 0.08 0.07 0.43 -0.51 4.01 4.08 1yalA1 GLY 138 HA3 0.14 0.02 0.26 -0.51 4.01 3.91 1yalA1 LYS 139 H 0.10 0.11 0.16 -0.55 8.42 8.23 1yalA1 LYS 139 HA 0.11 0.10 0.35 -0.75 4.32 4.13 1yalA1 LYS 139 HB2 0.08 -0.03 0.17 -0.04 1.87 2.04 1yalA1 LYS 139 HB3 0.10 0.05 0.00 -0.04 1.79 1.90 1yalA1 LYS 139 HG2 0.05 0.00 0.02 -0.04 1.46 1.49 1yalA1 LYS 139 HG3 0.07 0.02 0.00 -0.04 1.46 1.50 1yalA1 LYS 139 HD2 0.06 0.01 0.04 -0.04 1.69 1.75 1yalA1 LYS 139 HD3 0.04 -0.01 0.05 -0.04 1.68 1.71 1yalA1 LYS 139 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 1yalA1 LYS 139 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1yalA1 PRO 140 HA 0.24 0.09 0.32 -0.51 4.44 4.58 1yalA1 PRO 140 HB2 0.54 0.03 -0.13 -0.04 2.28 2.69 1yalA1 PRO 140 HB3 0.34 0.09 -0.08 -0.04 2.02 2.32 1yalA1 PRO 140 HG2 0.17 0.12 0.04 -0.04 2.03 2.32 1yalA1 PRO 140 HG3 0.15 0.03 0.03 -0.04 2.03 2.20 1yalA1 PRO 140 HD2 0.21 0.01 -0.12 -0.04 3.68 3.74 1yalA1 PRO 140 HD3 0.13 0.03 0.11 -0.04 3.65 3.88 1yalA1 PHE 141 H 0.42 0.15 -0.35 -0.55 8.34 8.01 1yalA1 PHE 141 HA -0.40 0.01 0.37 -0.75 4.62 3.84 1yalA1 PHE 141 HB2 0.12 -0.09 0.03 -0.04 3.15 3.17 1yalA1 PHE 141 HB3 0.14 0.25 0.01 -0.04 3.06 3.41 1yalA1 PHE 141 HD2 0.13 0.04 -0.17 -0.04 7.28 7.24 1yalA1 PHE 141 HE2 -0.34 -0.01 -0.14 -0.04 7.38 6.85 1yalA1 PHE 141 HZ -0.13 -0.02 -0.18 -0.04 7.32 6.95 1yalA1 GLN 142 H 0.37 0.41 -0.17 -0.55 8.47 8.54 1yalA1 GLN 142 HA 0.59 0.01 0.29 -0.75 4.36 4.50 1yalA1 GLN 142 HB2 0.16 0.06 0.08 -0.04 2.15 2.41 1yalA1 GLN 142 HB3 0.06 -0.06 -0.01 -0.04 2.02 1.97 1yalA1 GLN 142 HG2 0.22 0.12 -0.03 -0.04 2.40 2.66 1yalA1 GLN 142 HG3 0.08 -0.04 -0.23 -0.04 2.39 2.15 1yalA1 GLN 142 HE21 -0.21 -0.05 -0.02 -0.04 6.97 6.65 1yalA1 GLN 142 HE22 -0.06 -0.03 -0.04 -0.04 7.69 7.52 1yalA1 LEU 143 H 0.25 0.42 -0.28 -0.55 8.37 8.21 1yalA1 LEU 143 HA 0.17 0.14 0.71 -0.75 4.35 4.61 1yalA1 LEU 143 HB2 0.12 0.01 0.01 -0.04 1.64 1.74 1yalA1 LEU 143 HB3 0.06 -0.06 0.13 -0.04 1.64 1.73 1yalA1 LEU 143 HG 0.11 0.09 -0.00 -0.04 1.64 1.80 1yalA1 LEU 143 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.88 1yalA1 LEU 143 HD23 0.07 0.01 -0.12 -0.04 0.89 0.81 1yalA1 TYR 144 H 0.25 0.35 -0.42 -0.55 8.29 7.91 1yalA1 TYR 144 HA -0.12 -0.06 0.44 -0.75 4.56 4.07 1yalA1 TYR 144 HB2 -0.51 0.00 0.12 -0.04 3.06 2.63 1yalA1 TYR 144 HB3 -0.52 0.13 0.10 -0.04 2.98 2.65 1yalA1 TYR 144 HD2 -0.91 0.01 -0.12 -0.04 7.15 6.09 1yalA1 TYR 144 HE2 -0.27 0.14 -0.11 -0.04 6.85 6.57 1yalA1 LYS 145 H -0.59 0.00 0.26 -0.55 8.42 7.53 1yalA1 LYS 145 HA -0.57 0.21 1.02 -0.75 4.32 4.22 1yalA1 LYS 145 HB2 -0.27 -0.07 0.13 -0.04 1.87 1.62 1yalA1 LYS 145 HB3 -0.26 -0.01 0.02 -0.04 1.79 1.50 1yalA1 LYS 145 HG2 -0.14 -0.05 0.02 -0.04 1.46 1.25 1yalA1 LYS 145 HG3 -0.20 0.14 -0.19 -0.04 1.46 1.17 1yalA1 LYS 145 HD2 -0.08 0.33 0.06 -0.04 1.69 1.96 1yalA1 LYS 145 HD3 -0.13 -0.10 0.07 -0.04 1.68 1.48 1yalA1 LYS 145 HE2 -0.08 -0.04 0.01 -0.04 2.99 2.84 1yalA1 LYS 145 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.91 1yalA1 SER 146 H -0.70 0.18 0.24 -0.55 8.46 7.64 1yalA1 SER 146 HA -0.57 0.09 0.42 -0.75 4.49 3.68 1yalA1 SER 146 HB2 -0.18 -0.10 0.11 -0.04 3.95 3.74 1yalA1 SER 146 HB3 -0.26 0.24 -0.19 -0.04 3.93 3.68 1yalA1 GLY 147 H -0.09 0.10 0.11 -0.55 8.43 8.01 1yalA1 GLY 147 HA2 -0.03 0.01 0.31 -0.51 4.01 3.79 1yalA1 GLY 147 HA3 0.00 0.17 0.60 -0.51 4.01 4.28 1yalA1 VAL 148 H 0.03 0.13 0.07 -0.55 8.24 7.92 1yalA1 VAL 148 HA 0.05 0.22 0.58 -0.75 4.13 4.22 1yalA1 VAL 148 HB 0.05 -0.01 0.11 -0.04 2.12 2.23 1yalA1 VAL 148 HG13 0.11 -0.00 -0.32 -0.04 0.97 0.72 1yalA1 VAL 148 HG23 -0.00 -0.00 -0.09 -0.04 0.95 0.82 1yalA1 PHE 149 H 0.17 0.69 0.33 -0.55 8.34 8.98 1yalA1 PHE 149 HA 0.04 0.08 0.54 -0.75 4.62 4.53 1yalA1 PHE 149 HB2 -0.32 0.09 0.06 -0.04 3.15 2.94 1yalA1 PHE 149 HB3 -0.23 -0.04 0.16 -0.04 3.06 2.91 1yalA1 PHE 149 HD2 0.04 0.03 -0.11 -0.04 7.28 7.20 1yalA1 PHE 149 HE2 0.17 0.04 -0.23 -0.04 7.38 7.32 1yalA1 PHE 149 HZ 0.19 -0.01 -0.29 -0.04 7.32 7.17 1yalA1 ASP 150 H -0.49 0.26 0.17 -0.55 8.40 7.79 1yalA1 ASP 150 HA -0.15 0.12 0.78 -0.75 4.63 4.63 1yalA1 ASP 150 HB2 -0.08 -0.05 0.17 -0.04 2.71 2.71 1yalA1 ASP 150 HB3 -0.05 0.05 -0.13 -0.04 2.70 2.52 1yalA1 GLY 151 H -1.90 0.08 -0.02 -0.55 8.43 6.05 1yalA1 GLY 151 HA2 -0.40 0.06 0.02 -0.51 4.01 3.19 1yalA1 GLY 151 HA3 -0.22 0.13 0.81 -0.51 4.01 4.21 1yalA1 PRO 152 HA -0.05 0.10 0.48 -0.51 4.44 4.46 1yalA1 PRO 152 HB2 0.03 0.01 -0.01 -0.04 2.28 2.27 1yalA1 PRO 152 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 1yalA1 PRO 152 HG2 0.06 -0.03 0.11 -0.04 2.03 2.13 1yalA1 PRO 152 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 1yalA1 PRO 152 HD2 0.03 0.10 0.35 -0.04 3.68 4.11 1yalA1 PRO 152 HD3 -0.03 0.12 0.17 -0.04 3.65 3.86 1yalA1 CYS 153 H 0.04 0.42 0.25 -0.55 8.50 8.67 1yalA1 CYS 153 HA 0.13 0.03 0.47 -0.75 4.58 4.45 1yalA1 CYS 153 HB2 0.18 0.09 0.17 -0.04 2.97 3.36 1yalA1 CYS 153 HB3 0.38 0.09 -0.01 -0.04 2.97 3.40 1yalA1 GLY 154 H 0.06 0.08 0.09 -0.55 8.43 8.11 1yalA1 GLY 154 HA2 0.02 0.25 0.87 -0.51 4.01 4.64 1yalA1 GLY 154 HA3 0.03 0.00 0.40 -0.51 4.01 3.93 1yalA1 THR 155 H 0.01 0.18 0.09 -0.55 8.28 8.02 1yalA1 THR 155 HA 0.01 0.27 0.65 -0.75 4.39 4.57 1yalA1 THR 155 HB 0.01 0.06 0.16 -0.04 4.32 4.51 1yalA1 THR 155 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.99 1yalA1 LYS 156 H 0.01 0.01 -0.18 -0.55 8.42 7.71 1yalA1 LYS 156 HA 0.01 0.17 0.56 -0.75 4.32 4.30 1yalA1 LYS 156 HB2 0.01 -0.05 0.09 -0.04 1.87 1.88 1yalA1 LYS 156 HB3 0.01 -0.06 0.16 -0.04 1.79 1.85 1yalA1 LYS 156 HG2 0.00 0.09 -0.09 -0.04 1.46 1.43 1yalA1 LYS 156 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 1yalA1 LYS 156 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1yalA1 LYS 156 HD3 0.00 -0.04 0.01 -0.04 1.68 1.62 1yalA1 LYS 156 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 1yalA1 LYS 156 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 1yalA1 LEU 157 H 0.01 0.42 0.07 -0.55 8.37 8.32 1yalA1 LEU 157 HA -0.00 -0.03 -0.09 -0.75 4.35 3.47 1yalA1 LEU 157 HB2 0.03 -0.00 0.04 -0.04 1.64 1.67 1yalA1 LEU 157 HB3 0.03 -0.03 -0.10 -0.04 1.64 1.50 1yalA1 LEU 157 HG 0.02 0.14 0.11 -0.04 1.64 1.87 1yalA1 LEU 157 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.91 1yalA1 LEU 157 HD23 0.01 -0.01 -0.24 -0.04 0.89 0.61 1yalA1 ASP 158 H 0.00 0.36 0.39 -0.55 8.40 8.60 1yalA1 ASP 158 HA 0.02 0.18 0.83 -0.75 4.63 4.90 1yalA1 ASP 158 HB2 0.01 0.01 0.19 -0.04 2.71 2.88 1yalA1 ASP 158 HB3 -0.00 0.13 -0.14 -0.04 2.70 2.65 1yalA1 HIS 159 H 0.04 0.26 0.34 -0.55 8.41 8.51 1yalA1 HIS 159 HA -0.00 0.15 0.77 -0.75 4.63 4.79 1yalA1 HIS 159 HB2 -0.07 -0.01 -0.24 -0.04 3.26 2.90 1yalA1 HIS 159 HB3 -0.20 -0.03 -0.04 -0.04 3.20 2.89 1yalA1 HIS 159 HD2 -0.48 -0.03 -0.22 -0.04 6.97 6.20 1yalA1 HIS 159 HE1 -0.05 -0.03 0.01 -0.04 7.75 7.63 1yalA1 ALA 160 H -0.27 0.20 0.17 -0.55 8.40 7.96 1yalA1 ALA 160 HA -0.11 0.30 1.10 -0.75 4.34 4.88 1yalA1 ALA 160 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1yalA1 VAL 161 H -0.11 0.67 0.33 -0.55 8.24 8.58 1yalA1 VAL 161 HA -0.25 0.13 0.77 -0.75 4.13 4.03 1yalA1 VAL 161 HB -0.12 0.09 0.03 -0.04 2.12 2.07 1yalA1 VAL 161 HG13 -0.42 -0.04 -0.29 -0.04 0.97 0.17 1yalA1 VAL 161 HG23 -0.01 -0.00 -0.29 -0.04 0.95 0.60 1yalA1 THR 162 H -0.04 0.48 0.27 -0.55 8.28 8.44 1yalA1 THR 162 HA 0.04 0.33 1.24 -0.75 4.39 5.25 1yalA1 THR 162 HB 0.03 -0.07 0.11 -0.04 4.32 4.36 1yalA1 THR 162 HG23 0.03 0.04 -0.19 -0.04 1.22 1.06 1yalA1 ALA 163 H 0.11 0.60 0.34 -0.55 8.40 8.90 1yalA1 ALA 163 HA 0.21 0.20 0.89 -0.75 4.34 4.88 1yalA1 ALA 163 HB3 0.24 -0.01 0.13 -0.04 1.41 1.73 1yalA1 VAL 164 H 0.24 0.64 0.36 -0.55 8.24 8.92 1yalA1 VAL 164 HA 0.29 0.27 1.04 -0.75 4.13 4.98 1yalA1 VAL 164 HB 0.28 -0.11 0.10 -0.04 2.12 2.36 1yalA1 VAL 164 HG13 0.19 0.04 -0.27 -0.04 0.97 0.89 1yalA1 VAL 164 HG23 0.27 0.00 -0.18 -0.04 0.95 1.00 1yalA1 GLY 165 H 0.26 0.27 0.21 -0.55 8.43 8.63 1yalA1 GLY 165 HA2 0.07 0.11 0.24 -0.51 4.01 3.92 1yalA1 GLY 165 HA3 0.03 0.10 0.67 -0.51 4.01 4.30 1yalA1 TYR 166 H -0.33 0.57 0.45 -0.55 8.29 8.43 1yalA1 TYR 166 HA -0.01 0.01 0.69 -0.75 4.56 4.48 1yalA1 TYR 166 HB2 -0.05 0.17 0.31 -0.04 3.06 3.44 1yalA1 TYR 166 HB3 0.09 -0.01 0.03 -0.04 2.98 3.04 1yalA1 TYR 166 HD2 -0.01 -0.00 -0.21 -0.04 7.15 6.88 1yalA1 TYR 166 HE2 0.02 0.17 -0.35 -0.04 6.85 6.65 1yalA1 GLY 167 H -0.47 0.58 0.38 -0.55 8.43 8.37 1yalA1 GLY 167 HA2 -0.14 0.20 0.42 -0.51 4.01 3.98 1yalA1 GLY 167 HA3 -0.33 0.04 0.51 -0.51 4.01 3.73 1yalA1 THR 168 H -0.09 0.24 0.18 -0.55 8.28 8.07 1yalA1 THR 168 HA -0.03 0.34 1.07 -0.75 4.39 5.02 1yalA1 THR 168 HB 0.01 0.01 -0.19 -0.04 4.32 4.11 1yalA1 THR 168 HG23 -0.00 0.01 -0.13 -0.04 1.22 1.06 1yalA1 SER 169 H 0.23 0.78 0.22 -0.55 8.46 9.15 1yalA1 SER 169 HA 0.12 0.07 0.66 -0.75 4.49 4.58 1yalA1 SER 169 HB2 0.22 0.09 -0.14 -0.04 3.95 4.08 1yalA1 SER 169 HB3 0.17 0.02 -0.03 -0.04 3.93 4.04 1yalA1 ASP 170 H 0.05 0.18 0.11 -0.55 8.40 8.20 1yalA1 ASP 170 HA 0.03 0.05 0.34 -0.75 4.63 4.29 1yalA1 ASP 170 HB2 0.02 -0.03 -0.13 -0.04 2.71 2.53 1yalA1 ASP 170 HB3 0.03 0.16 0.04 -0.04 2.70 2.90 1yalA1 GLY 171 H 0.04 0.03 -0.19 -0.55 8.43 7.77 1yalA1 GLY 171 HA2 0.03 -0.00 0.21 -0.51 4.01 3.74 1yalA1 GLY 171 HA3 0.03 0.11 0.42 -0.51 4.01 4.05 1yalA1 LYS 172 H 0.08 0.23 -0.53 -0.55 8.42 7.65 1yalA1 LYS 172 HA 0.06 0.18 1.03 -0.75 4.32 4.83 1yalA1 LYS 172 HB2 0.11 0.12 0.09 -0.04 1.87 2.15 1yalA1 LYS 172 HB3 0.10 0.01 -0.05 -0.04 1.79 1.81 1yalA1 LYS 172 HG2 0.04 0.00 -0.07 -0.04 1.46 1.39 1yalA1 LYS 172 HG3 0.04 0.11 -0.32 -0.04 1.46 1.26 1yalA1 LYS 172 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 1yalA1 LYS 172 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1yalA1 LYS 172 HE2 0.04 0.02 0.02 -0.04 2.99 3.03 1yalA1 LYS 172 HE3 0.02 -0.07 0.02 -0.04 2.99 2.92 1yalA1 ASN 173 H 0.06 0.17 0.18 -0.55 8.53 8.40 1yalA1 ASN 173 HA -0.01 0.15 0.74 -0.75 4.76 4.88 1yalA1 ASN 173 HB2 0.04 0.04 0.19 -0.04 2.88 3.11 1yalA1 ASN 173 HB3 0.02 0.07 0.06 -0.04 2.79 2.90 1yalA1 ASN 173 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 1yalA1 ASN 173 HD22 0.03 0.02 -0.00 -0.04 7.74 7.75 1yalA1 TYR 174 H -0.31 0.77 0.48 -0.55 8.29 8.68 1yalA1 TYR 174 HA 0.07 0.18 0.88 -0.75 4.56 4.94 1yalA1 TYR 174 HB2 0.08 -0.06 -0.14 -0.04 3.06 2.89 1yalA1 TYR 174 HB3 0.06 0.00 -0.41 -0.04 2.98 2.59 1yalA1 TYR 174 HD2 0.07 0.07 -0.40 -0.04 7.15 6.85 1yalA1 TYR 174 HE2 0.03 -0.01 -0.53 -0.04 6.85 6.31 1yalA1 ILE 175 H 0.30 0.49 0.30 -0.55 8.25 8.80 1yalA1 ILE 175 HA 0.29 0.19 1.03 -0.75 4.18 4.93 1yalA1 ILE 175 HB 0.17 -0.04 0.09 -0.04 1.89 2.07 1yalA1 ILE 175 HG12 0.28 0.06 -0.06 -0.04 1.49 1.72 1yalA1 ILE 175 HG13 0.13 -0.08 -0.41 -0.04 1.21 0.82 1yalA1 ILE 175 HG23 0.36 0.02 -0.09 -0.04 0.93 1.18 1yalA1 ILE 175 HD13 -0.10 0.01 -0.10 -0.04 0.88 0.65 1yalA1 ILE 176 H 0.29 0.81 0.23 -0.55 8.25 9.03 1yalA1 ILE 176 HA 0.23 0.19 0.90 -0.75 4.18 4.74 1yalA1 ILE 176 HB 0.19 -0.10 -0.03 -0.04 1.89 1.91 1yalA1 ILE 176 HG12 0.19 0.01 -0.17 -0.04 1.49 1.48 1yalA1 ILE 176 HG13 0.39 -0.06 -0.32 -0.04 1.21 1.18 1yalA1 ILE 176 HG23 0.14 0.01 -0.20 -0.04 0.93 0.84 1yalA1 ILE 176 HD13 0.10 0.00 -0.13 -0.04 0.88 0.81 1yalA1 ILE 177 H 0.21 0.62 0.38 -0.55 8.25 8.91 1yalA1 ILE 177 HA 0.18 0.27 1.00 -0.75 4.18 4.87 1yalA1 ILE 177 HB 0.11 -0.00 0.11 -0.04 1.89 2.07 1yalA1 ILE 177 HG12 0.16 0.02 -0.32 -0.04 1.49 1.31 1yalA1 ILE 177 HG13 0.13 -0.03 -0.16 -0.04 1.21 1.11 1yalA1 ILE 177 HG23 0.05 -0.02 -0.32 -0.04 0.93 0.60 1yalA1 ILE 177 HD13 0.18 0.02 -0.22 -0.04 0.88 0.82 1yalA1 LYS 178 H 0.09 0.82 0.38 -0.55 8.42 9.16 1yalA1 LYS 178 HA -0.37 0.15 0.85 -0.75 4.32 4.19 1yalA1 LYS 178 HB2 0.19 -0.03 0.02 -0.04 1.87 2.01 1yalA1 LYS 178 HB3 0.01 -0.07 0.19 -0.04 1.79 1.88 1yalA1 LYS 178 HG2 -0.21 0.15 -0.17 -0.04 1.46 1.19 1yalA1 LYS 178 HG3 -0.48 0.02 -0.02 -0.04 1.46 0.95 1yalA1 LYS 178 HD2 0.10 -0.01 -0.07 -0.04 1.69 1.67 1yalA1 LYS 178 HD3 -0.00 -0.08 -0.08 -0.04 1.68 1.48 1yalA1 LYS 178 HE2 -0.04 -0.12 -0.11 -0.04 2.99 2.68 1yalA1 LYS 178 HE3 0.04 0.06 -0.22 -0.04 2.99 2.83 1yalA1 ASN 179 H -0.23 0.59 0.30 -0.55 8.53 8.64 1yalA1 ASN 179 HA -0.38 0.08 0.72 -0.75 4.76 4.42 1yalA1 ASN 179 HB2 -0.38 0.02 -0.07 -0.04 2.88 2.40 1yalA1 ASN 179 HB3 -0.49 0.09 0.01 -0.04 2.79 2.35 1yalA1 ASN 179 HD21 -3.79 0.01 -0.09 -0.04 7.03 3.13 1yalA1 ASN 179 HD22 -3.15 0.08 -0.13 -0.04 7.74 4.50 1yalA1 SER 180 H -0.61 0.16 0.10 -0.55 8.46 7.56 1yalA1 SER 180 HA -0.24 0.33 0.90 -0.75 4.49 4.73 1yalA1 SER 180 HB2 -0.90 -0.13 0.15 -0.04 3.95 3.02 1yalA1 SER 180 HB3 -0.30 0.06 -0.07 -0.04 3.93 3.58 1yalA1 TRP 181 H -0.15 0.27 -0.18 -0.55 7.97 7.37 1yalA1 TRP 181 HA -0.20 0.10 0.98 -0.75 4.62 4.74 1yalA1 TRP 181 HB2 -0.43 0.07 0.05 -0.04 3.23 2.88 1yalA1 TRP 181 HB3 -0.22 0.03 0.20 -0.04 3.23 3.20 1yalA1 TRP 181 HD1 -0.26 0.15 -0.30 -0.04 7.22 6.78 1yalA1 TRP 181 HE1 -0.29 0.00 -0.04 -0.04 10.20 9.84 1yalA1 TRP 181 HE3 -2.08 0.05 -0.02 -0.04 7.59 5.50 1yalA1 TRP 181 HZ2 -0.89 -0.04 -0.08 -0.04 7.44 6.40 1yalA1 TRP 181 HZ3 -0.28 0.14 -0.09 -0.04 7.13 6.86 1yalA1 TRP 181 HH2 -0.24 0.09 -0.10 -0.04 7.19 6.90 1yalA1 GLY 182 H 0.01 0.47 -0.06 -0.55 8.43 8.31 1yalA1 GLY 182 HA2 0.05 0.07 0.04 -0.51 4.01 3.66 1yalA1 GLY 182 HA3 0.10 0.09 0.54 -0.51 4.01 4.22 1yalA1 PRO 183 HA 0.11 0.20 0.14 -0.51 4.44 4.38 1yalA1 PRO 183 HB2 0.08 0.03 0.00 -0.04 2.28 2.35 1yalA1 PRO 183 HB3 0.08 0.05 0.04 -0.04 2.02 2.15 1yalA1 PRO 183 HG2 0.07 0.03 -0.04 -0.04 2.03 2.05 1yalA1 PRO 183 HG3 0.06 0.05 0.02 -0.04 2.03 2.12 1yalA1 PRO 183 HD2 0.07 0.08 0.14 -0.04 3.68 3.93 1yalA1 PRO 183 HD3 0.06 0.17 0.05 -0.04 3.65 3.89 1yalA1 ASN 184 H 0.13 0.07 -0.28 -0.55 8.53 7.91 1yalA1 ASN 184 HA 0.07 0.14 0.62 -0.75 4.76 4.84 1yalA1 ASN 184 HB2 0.11 0.02 -0.01 -0.04 2.88 2.96 1yalA1 ASN 184 HB3 0.07 0.02 0.05 -0.04 2.79 2.88 1yalA1 ASN 184 HD21 0.05 -0.01 -0.02 -0.04 7.03 7.01 1yalA1 ASN 184 HD22 0.06 0.02 -0.01 -0.04 7.74 7.78 1yalA1 TRP 185 H 0.36 0.14 -0.30 -0.55 7.97 7.62 1yalA1 TRP 185 HA 0.08 0.16 0.72 -0.75 4.62 4.83 1yalA1 TRP 185 HB2 0.21 0.01 0.04 -0.04 3.23 3.45 1yalA1 TRP 185 HB3 0.20 -0.02 -0.04 -0.04 3.23 3.33 1yalA1 TRP 185 HD1 0.21 0.02 0.10 -0.04 7.22 7.50 1yalA1 TRP 185 HE1 0.36 0.20 0.05 -0.04 10.20 10.78 1yalA1 TRP 185 HE3 0.03 -0.04 -0.50 -0.04 7.59 7.03 1yalA1 TRP 185 HZ2 -0.45 0.17 -0.02 -0.04 7.44 7.09 1yalA1 TRP 185 HZ3 -0.14 -0.06 -0.52 -0.04 7.13 6.37 1yalA1 TRP 185 HH2 -0.66 -0.09 -0.19 -0.04 7.19 6.21 1yalA1 GLY 186 H -0.92 0.33 0.18 -0.55 8.43 7.48 1yalA1 GLY 186 HA2 -0.91 0.03 0.10 -0.51 4.01 2.72 1yalA1 GLY 186 HA3 -0.83 0.02 0.20 -0.51 4.01 2.88 1yalA1 GLU 187 H -0.00 0.63 0.20 -0.55 8.60 8.88 1yalA1 GLU 187 HA -0.07 0.15 0.80 -0.75 4.29 4.41 1yalA1 GLU 187 HB2 0.08 -0.04 0.09 -0.04 2.09 2.19 1yalA1 GLU 187 HB3 -0.00 -0.03 0.09 -0.04 1.99 2.01 1yalA1 GLU 187 HG2 -0.16 0.12 0.09 -0.04 2.34 2.35 1yalA1 GLU 187 HG3 -0.08 0.02 0.01 -0.04 2.34 2.25 1yalA1 LYS 188 H 0.02 0.42 -0.03 -0.55 8.42 8.28 1yalA1 LYS 188 HA 0.09 0.31 0.36 -0.75 4.32 4.33 1yalA1 LYS 188 HB2 0.16 0.10 -0.09 -0.04 1.87 1.99 1yalA1 LYS 188 HB3 0.15 -0.05 0.24 -0.04 1.79 2.10 1yalA1 LYS 188 HG2 0.05 0.04 0.06 -0.04 1.46 1.58 1yalA1 LYS 188 HG3 0.04 -0.04 -0.07 -0.04 1.46 1.35 1yalA1 LYS 188 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.59 1yalA1 LYS 188 HD3 0.06 -0.01 0.01 -0.04 1.68 1.70 1yalA1 LYS 188 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1yalA1 LYS 188 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 1yalA1 GLY 189 H 0.18 0.63 -0.30 -0.55 8.43 8.39 1yalA1 GLY 189 HA2 0.31 0.10 0.28 -0.51 4.01 4.19 1yalA1 GLY 189 HA3 0.04 0.03 0.64 -0.51 4.01 4.20 1yalA1 TYR 190 H 0.32 0.38 -0.55 -0.55 8.29 7.89 1yalA1 TYR 190 HA 0.20 0.21 1.05 -0.75 4.56 5.27 1yalA1 TYR 190 HB2 0.07 0.12 -0.01 -0.04 3.06 3.21 1yalA1 TYR 190 HB3 0.09 -0.10 0.04 -0.04 2.98 2.97 1yalA1 TYR 190 HD2 0.08 0.10 -0.25 -0.04 7.15 7.05 1yalA1 TYR 190 HE2 0.07 -0.01 -0.07 -0.04 6.85 6.81 1yalA1 MET 191 H 0.24 0.49 0.30 -0.55 8.47 8.96 1yalA1 MET 191 HA 0.03 0.12 0.79 -0.75 4.52 4.71 1yalA1 MET 191 HB2 -0.35 0.08 -0.18 -0.04 2.15 1.66 1yalA1 MET 191 HB3 0.01 -0.03 -0.03 -0.04 2.03 1.93 1yalA1 MET 191 HG2 -0.25 -0.05 -0.78 -0.04 2.63 1.51 1yalA1 MET 191 HG3 -1.21 0.04 -0.12 -0.04 2.56 1.22 1yalA1 MET 191 HE3 -1.96 0.00 -0.06 -0.04 2.10 0.04 1yalA1 ARG 192 H 0.04 0.27 0.09 -0.55 8.46 8.31 1yalA1 ARG 192 HA 0.08 0.26 0.84 -0.75 4.34 4.77 1yalA1 ARG 192 HB2 -0.12 0.06 0.03 -0.04 1.90 1.83 1yalA1 ARG 192 HB3 -0.34 -0.01 -0.09 -0.04 1.80 1.32 1yalA1 ARG 192 HG2 -0.33 0.03 -0.17 -0.04 1.67 1.15 1yalA1 ARG 192 HG3 -0.13 -0.02 -0.18 -0.04 1.67 1.30 1yalA1 ARG 192 HD2 -1.31 0.00 -0.19 -0.04 3.22 1.69 1yalA1 ARG 192 HD3 -0.49 0.02 -0.16 -0.04 3.22 2.56 1yalA1 LEU 193 H 0.14 0.73 0.26 -0.55 8.37 8.95 1yalA1 LEU 193 HA 0.11 0.11 0.83 -0.75 4.35 4.64 1yalA1 LEU 193 HB2 0.07 -0.02 -0.04 -0.04 1.64 1.61 1yalA1 LEU 193 HB3 0.11 -0.00 0.11 -0.04 1.64 1.81 1yalA1 LEU 193 HG 0.05 0.13 -0.13 -0.04 1.64 1.65 1yalA1 LEU 193 HD13 0.25 -0.00 -0.10 -0.04 0.93 1.04 1yalA1 LEU 193 HD23 0.08 0.02 -0.09 -0.04 0.89 0.86 1yalA1 LYS 194 H 0.09 0.77 0.25 -0.55 8.42 8.97 1yalA1 LYS 194 HA 0.12 0.15 0.45 -0.75 4.32 4.28 1yalA1 LYS 194 HB2 0.03 0.05 -0.06 -0.04 1.87 1.85 1yalA1 LYS 194 HB3 0.00 -0.12 0.12 -0.04 1.79 1.75 1yalA1 LYS 194 HG2 0.01 -0.09 -0.37 -0.04 1.46 0.98 1yalA1 LYS 194 HG3 0.05 0.14 0.07 -0.04 1.46 1.69 1yalA1 LYS 194 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 1yalA1 LYS 194 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 1yalA1 LYS 194 HE2 0.03 0.06 0.02 -0.04 2.99 3.06 1yalA1 LYS 194 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1yalA1 ARG 195 H 0.08 0.66 0.20 -0.55 8.46 8.84 1yalA1 ARG 195 HA -0.01 0.06 0.72 -0.75 4.34 4.36 1yalA1 ARG 195 HB2 0.07 -0.03 -0.28 -0.04 1.90 1.62 1yalA1 ARG 195 HB3 0.05 -0.07 -0.05 -0.04 1.80 1.69 1yalA1 ARG 195 HG2 0.09 0.05 -0.22 -0.04 1.67 1.55 1yalA1 ARG 195 HG3 0.12 -0.02 -0.08 -0.04 1.67 1.65 1yalA1 ARG 195 HD2 -0.01 0.01 -0.09 -0.04 3.22 3.08 1yalA1 ARG 195 HD3 0.05 0.10 -0.16 -0.04 3.22 3.17 1yalA1 GLN 196 H -0.08 0.03 0.12 -0.55 8.47 7.99 1yalA1 GLN 196 HA 0.02 0.07 0.55 -0.75 4.36 4.25 1yalA1 GLN 196 HB2 -0.05 -0.12 0.04 -0.04 2.15 1.99 1yalA1 GLN 196 HB3 0.04 0.13 -0.09 -0.04 2.02 2.07 1yalA1 GLN 196 HG2 -0.02 0.08 -0.03 -0.04 2.40 2.39 1yalA1 GLN 196 HG3 -0.07 -0.01 -0.06 -0.04 2.39 2.20 1yalA1 GLN 196 HE21 -0.04 0.01 -0.17 -0.04 6.97 6.74 1yalA1 GLN 196 HE22 -0.04 0.07 -0.09 -0.04 7.69 7.60 1yalA1 SER 197 H 0.05 0.07 0.12 -0.55 8.46 8.15 1yalA1 SER 197 HA 0.05 0.15 0.58 -0.75 4.49 4.52 1yalA1 SER 197 HB2 0.03 -0.02 0.07 -0.04 3.95 3.98 1yalA1 SER 197 HB3 0.03 0.04 0.08 -0.04 3.93 4.04 1yalA1 GLY 198 H 0.01 0.07 0.15 -0.55 8.43 8.11 1yalA1 GLY 198 HA2 -0.01 -0.02 0.40 -0.51 4.01 3.86 1yalA1 GLY 198 HA3 0.01 -0.04 0.39 -0.51 4.01 3.87 1yalA1 ASN 199 H 0.01 0.05 0.19 -0.55 8.53 8.24 1yalA1 ASN 199 HA 0.02 0.42 0.89 -0.75 4.76 5.33 1yalA1 ASN 199 HB2 0.01 -0.05 0.16 -0.04 2.88 2.96 1yalA1 ASN 199 HB3 0.02 -0.07 0.26 -0.04 2.79 2.96 1yalA1 ASN 199 HD21 0.02 -0.12 -0.04 -0.04 7.03 6.85 1yalA1 ASN 199 HD22 0.02 0.64 0.14 -0.04 7.74 8.50 1yalA1 SER 200 H 0.11 0.56 0.21 -0.55 8.46 8.80 1yalA1 SER 200 HA 0.06 0.08 0.52 -0.75 4.49 4.39 1yalA1 SER 200 HB2 0.04 -0.18 0.06 -0.04 3.95 3.83 1yalA1 SER 200 HB3 0.05 0.19 -0.20 -0.04 3.93 3.94 1yalA1 GLN 201 H 0.03 0.16 0.11 -0.55 8.47 8.23 1yalA1 GLN 201 HA 0.08 0.12 0.48 -0.75 4.36 4.29 1yalA1 GLN 201 HB2 -0.00 0.01 0.06 -0.04 2.15 2.18 1yalA1 GLN 201 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 1yalA1 GLN 201 HG2 0.04 0.05 0.01 -0.04 2.40 2.46 1yalA1 GLN 201 HG3 0.03 -0.00 0.03 -0.04 2.39 2.40 1yalA1 GLN 201 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1yalA1 GLN 201 HE22 0.01 0.01 0.02 -0.04 7.69 7.70 1yalA1 GLY 202 H -0.07 0.04 -0.38 -0.55 8.43 7.47 1yalA1 GLY 202 HA2 -0.60 0.08 0.25 -0.51 4.01 3.23 1yalA1 GLY 202 HA3 -0.97 0.07 0.42 -0.51 4.01 3.02 1yalA1 THR 203 H -0.30 0.23 0.13 -0.55 8.28 7.79 1yalA1 THR 203 HA -0.06 0.04 0.44 -0.75 4.39 4.06 1yalA1 THR 203 HB -0.02 0.07 0.11 -0.04 4.32 4.44 1yalA1 THR 203 HG23 0.03 0.02 -0.11 -0.04 1.22 1.12 1yalA1 CYS 204 H 0.02 0.18 0.13 -0.55 8.50 8.27 1yalA1 CYS 204 HA 0.06 0.33 0.32 -0.75 4.58 4.53 1yalA1 CYS 204 HB2 0.15 0.12 0.09 -0.04 2.97 3.29 1yalA1 CYS 204 HB3 0.09 0.00 0.25 -0.04 2.97 3.27 1yalA1 GLY 205 H -0.06 0.45 -0.45 -0.55 8.43 7.83 1yalA1 GLY 205 HA2 -0.04 0.09 0.21 -0.51 4.01 3.76 1yalA1 GLY 205 HA3 -0.01 -0.00 0.50 -0.51 4.01 3.99 1yalA1 VAL 206 H -0.16 0.21 -0.42 -0.55 8.24 7.32 1yalA1 VAL 206 HA -0.01 0.29 0.22 -0.75 4.13 3.88 1yalA1 VAL 206 HB -0.09 0.14 0.01 -0.04 2.12 2.15 1yalA1 VAL 206 HG13 -0.59 -0.05 -0.07 -0.04 0.97 0.23 1yalA1 VAL 206 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.84 1yalA1 TYR 207 H -0.20 0.43 -0.21 -0.55 8.29 7.76 1yalA1 TYR 207 HA -0.03 0.17 0.68 -0.75 4.56 4.63 1yalA1 TYR 207 HB2 -0.05 0.04 -0.13 -0.04 3.06 2.89 1yalA1 TYR 207 HB3 -0.02 -0.10 0.17 -0.04 2.98 2.99 1yalA1 TYR 207 HD2 -0.46 0.19 -0.26 -0.04 7.15 6.57 1yalA1 TYR 207 HE2 -0.55 0.09 -0.13 -0.04 6.85 6.23 1yalA1 LYS 208 H 0.07 0.58 -0.13 -0.55 8.42 8.39 1yalA1 LYS 208 HA 0.08 0.01 0.58 -0.75 4.32 4.24 1yalA1 LYS 208 HB2 0.05 0.13 0.17 -0.04 1.87 2.19 1yalA1 LYS 208 HB3 0.05 -0.05 0.11 -0.04 1.79 1.86 1yalA1 LYS 208 HG2 0.04 -0.07 0.08 -0.04 1.46 1.47 1yalA1 LYS 208 HG3 0.03 0.11 0.13 -0.04 1.46 1.70 1yalA1 LYS 208 HD2 0.01 -0.12 0.11 -0.04 1.69 1.65 1yalA1 LYS 208 HD3 0.02 0.08 0.16 -0.04 1.68 1.91 1yalA1 LYS 208 HE2 0.04 0.01 0.07 -0.04 2.99 3.06 1yalA1 LYS 208 HE3 0.03 -0.05 0.06 -0.04 2.99 2.99 1yalA1 SER 209 H 0.11 0.20 -0.15 -0.55 8.46 8.07 1yalA1 SER 209 HA 0.01 0.17 0.80 -0.75 4.49 4.71 1yalA1 SER 209 HB2 0.10 0.05 -0.24 -0.04 3.95 3.82 1yalA1 SER 209 HB3 0.12 -0.06 0.14 -0.04 3.93 4.09 1yalA1 SER 210 H -0.03 0.27 0.07 -0.55 8.46 8.22 1yalA1 SER 210 HA 0.15 0.45 1.22 -0.75 4.49 5.56 1yalA1 SER 210 HB2 0.10 -0.04 0.05 -0.04 3.95 4.02 1yalA1 SER 210 HB3 0.11 0.05 0.02 -0.04 3.93 4.07 1yalA1 TYR 211 H 0.24 0.61 0.42 -0.55 8.29 9.01 1yalA1 TYR 211 HA 0.07 0.23 1.07 -0.75 4.56 5.18 1yalA1 TYR 211 HB2 0.02 -0.06 0.00 -0.04 3.06 2.98 1yalA1 TYR 211 HB3 0.05 0.04 -0.03 -0.04 2.98 3.00 1yalA1 TYR 211 HD2 0.15 0.10 -0.31 -0.04 7.15 7.05 1yalA1 TYR 211 HE2 0.13 -0.01 -0.13 -0.04 6.85 6.80 1yalA1 TYR 212 H -0.04 0.53 0.34 -0.55 8.29 8.58 1yalA1 TYR 212 HA 0.07 0.15 0.82 -0.75 4.56 4.85 1yalA1 TYR 212 HB2 0.02 0.20 0.08 -0.04 3.06 3.32 1yalA1 TYR 212 HB3 0.01 0.02 -0.11 -0.04 2.98 2.85 1yalA1 TYR 212 HD2 0.05 0.10 -0.28 -0.04 7.15 6.98 1yalA1 TYR 212 HE2 -0.00 -0.02 -0.19 -0.04 6.85 6.60 1yalA1 PRO 213 HA 0.14 0.10 0.95 -0.51 4.44 5.12 1yalA1 PRO 213 HB2 0.01 0.05 0.04 -0.04 2.28 2.34 1yalA1 PRO 213 HB3 0.04 -0.06 0.05 -0.04 2.02 2.00 1yalA1 PRO 213 HG2 0.05 0.07 -0.00 -0.04 2.03 2.11 1yalA1 PRO 213 HG3 0.02 -0.02 -0.22 -0.04 2.03 1.77 1yalA1 PRO 213 HD2 0.13 0.26 0.25 -0.04 3.68 4.28 1yalA1 PRO 213 HD3 0.09 0.04 0.09 -0.04 3.65 3.83 1yalA1 PHE 214 H -0.20 0.72 0.39 -0.55 8.34 8.70 1yalA1 PHE 214 HA 0.06 0.25 0.64 -0.75 4.62 4.82 1yalA1 PHE 214 HB2 0.04 0.03 0.04 -0.04 3.15 3.21 1yalA1 PHE 214 HB3 0.12 0.08 -0.08 -0.04 3.06 3.13 1yalA1 PHE 214 HD2 -0.03 0.01 -0.31 -0.04 7.28 6.91 1yalA1 PHE 214 HE2 -0.07 0.05 -0.21 -0.04 7.38 7.11 1yalA1 PHE 214 HZ -0.05 0.04 -0.15 -0.04 7.32 7.12 1yalA1 LYS 215 H 0.12 0.37 0.08 -0.55 8.42 8.43 1yalA1 LYS 215 HA -0.05 -0.13 0.94 -0.75 4.32 4.33 1yalA1 LYS 215 HB2 -0.02 -0.01 -0.08 -0.04 1.87 1.72 1yalA1 LYS 215 HB3 -0.00 0.08 0.08 -0.04 1.79 1.91 1yalA1 LYS 215 HG2 -0.00 0.03 -0.15 -0.04 1.46 1.29 1yalA1 LYS 215 HG3 -0.00 0.05 0.15 -0.04 1.46 1.62 1yalA1 LYS 215 HD2 -0.01 0.00 0.00 -0.04 1.69 1.64 1yalA1 LYS 215 HD3 -0.01 -0.00 -0.12 -0.04 1.68 1.50 1yalA1 LYS 215 HE2 0.00 -0.11 0.06 -0.04 2.99 2.90 1yalA1 LYS 215 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1yalA1 GLY 216 H -0.02 0.09 0.12 -0.55 8.43 8.07 1yalA1 GLY 216 HA2 -0.19 0.20 0.75 -0.51 4.01 4.26 1yalA1 GLY 216 HA3 -0.36 -0.01 0.32 -0.51 4.01 3.45 1yalA1 PHE 217 H 0.02 0.09 0.02 -0.55 8.34 7.92 1yalA1 PHE 217 HA 0.01 0.23 0.96 -0.75 4.62 5.07 1yalA1 PHE 217 HB2 -0.00 -0.02 -0.09 -0.04 3.15 2.99 1yalA1 PHE 217 HB3 0.00 0.13 -0.00 -0.04 3.06 3.14 1yalA1 PHE 217 HD2 0.01 -0.01 -0.03 -0.04 7.28 7.21 1yalA1 PHE 217 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.31 1yalA1 PHE 217 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.24 1yalA1 ALA 218 H 0.20 0.15 0.04 -0.55 8.40 8.25 1yalA1 ALA 218 HA 0.06 0.22 0.58 -0.75 4.34 4.45 1yalA1 ALA 218 HB3 0.05 0.04 0.01 -0.04 1.41 1.46