============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 6 1.000 26.874 3.497 1.799 -99.200 -91.000 PHE 7 1.000 34.824 4.381 0.843 -99.200 -91.000 PHE 10 1.000 29.456 10.584 -2.974 -99.200 -91.000 TYR 13 0.840 23.938 6.586 -11.491 -99.200 -91.000 TRP 18 1.040 24.243 7.092 -3.506 -99.200 -91.000 TRP6 18 1.020 23.950 7.865 -1.304 -99.200 -91.000 TYR 24 0.840 10.491 17.086 -4.842 -99.200 -91.000 PHE 30 1.000 13.589 21.891 3.232 -99.200 -91.000 TRP 34 1.040 14.742 19.243 -3.228 -99.200 -91.000 TRP6 34 1.020 16.338 20.182 -1.746 -99.200 -91.000 PHE 41 1.000 27.066 11.897 -9.676 -99.200 -91.000 TYR 56 0.840 15.576 40.126 -7.888 -99.200 -91.000 PHE 59 1.000 18.053 33.054 -4.830 -99.200 -91.000 TYR 64 0.840 23.334 11.323 -5.364 -99.200 -91.000 TYR 70 0.840 21.639 2.211 3.693 -99.200 -91.000 TYR 72 0.840 18.606 0.779 15.991 -99.200 -91.000 TYR 75 0.840 23.873 5.676 9.424 -99.200 -91.000 PHE 91 1.000 25.504 11.452 5.963 -99.200 -91.000 PHE 92 1.000 18.219 14.898 5.782 -99.200 -91.000 TYR 94 0.840 12.346 12.551 6.329 -99.200 -91.000 HIS 99 0.900 10.488 8.811 2.935 -99.200 -91.000 TRP 103 1.040 10.400 13.576 10.492 -99.200 -91.000 TRP6 103 1.020 9.764 15.723 11.057 -99.200 -91.000 PHE 110 1.000 28.643 20.465 8.583 -99.200 -91.000 PHE 120 1.000 26.965 17.134 16.769 -99.200 -91.000 TYR 122 0.840 17.270 12.587 19.244 -99.200 -91.000 TYR 123 0.840 13.018 16.816 13.927 -99.200 -91.000 HIS 130 0.900 14.775 15.174 20.568 -99.200 -91.000 PHE 138 1.000 36.623 21.523 12.319 -99.200 -91.000 PHE 144 1.000 36.332 17.713 0.881 -99.200 -91.000 HIS 145 0.900 37.948 19.618 9.156 -99.200 -91.000 TYR 147 0.840 32.174 17.251 9.645 -99.200 -91.000 PHE 149 1.000 24.084 9.752 11.851 -99.200 -91.000 TRP 151 1.040 19.646 5.193 14.974 -99.200 -91.000 TRP6 151 1.020 18.539 4.795 12.888 -99.200 -91.000 TYR 155 0.840 25.288 4.140 22.287 -99.200 -91.000 TRP 158 1.040 25.675 13.526 16.096 -99.200 -91.000 TRP6 158 1.020 24.068 13.224 17.778 -99.200 -91.000 TYR 159 0.840 31.993 8.998 17.846 -99.200 -91.000 HIS 166 0.900 24.501 16.014 21.914 -99.200 -91.000 TRP 184 1.040 17.753 22.905 3.134 -99.200 -91.000 TRP6 184 1.020 16.609 24.351 4.639 -99.200 -91.000 TRP 192 1.040 18.215 26.791 12.675 -99.200 -91.000 TRP6 192 1.020 17.366 25.421 10.927 -99.200 -91.000 TYR 196 0.840 20.575 32.748 -0.680 -99.200 -91.000 TYR 203 0.840 28.881 25.294 -6.902 -99.200 -91.000 TYR 206 0.840 27.597 16.539 1.023 -99.200 -91.000 TRP 208 1.040 35.436 9.497 2.751 -99.200 -91.000 TRP6 208 1.020 34.595 8.527 4.750 -99.200 -91.000 TYR 211 0.840 24.601 1.199 7.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1byhA1 GLN 1 HA -0.03 -0.03 0.18 -0.75 4.36 3.72 1byhA1 GLN 1 HB2 -0.03 0.00 0.07 -0.04 2.15 2.14 1byhA1 GLN 1 HB3 -0.05 -0.11 0.12 -0.04 2.02 1.94 1byhA1 GLN 1 HG2 -0.05 0.01 -0.00 -0.04 2.40 2.32 1byhA1 GLN 1 HG3 -0.03 0.01 0.03 -0.04 2.39 2.35 1byhA1 GLN 1 HE21 -0.04 0.02 0.03 -0.04 6.97 6.94 1byhA1 GLN 1 HE22 -0.03 -0.00 0.03 -0.04 7.69 7.64 1byhA1 THR 2 H -0.06 -0.00 0.03 -0.55 8.28 7.70 1byhA1 THR 2 HA -0.08 0.10 0.15 -0.75 4.39 3.81 1byhA1 THR 2 HB -0.19 -0.05 0.11 -0.04 4.32 4.14 1byhA1 THR 2 HG23 -0.10 -0.00 -0.02 -0.04 1.22 1.06 1byhA1 GLY 3 H -0.26 0.18 0.20 -0.55 8.43 8.01 1byhA1 GLY 3 HA2 -0.09 -0.09 0.47 -0.51 4.01 3.79 1byhA1 GLY 3 HA3 -0.48 0.17 0.39 -0.51 4.01 3.57 1byhA1 GLY 4 H 0.12 0.04 0.19 -0.55 8.43 8.24 1byhA1 GLY 4 HA2 0.22 0.09 0.44 -0.51 4.01 4.25 1byhA1 GLY 4 HA3 0.14 0.04 0.38 -0.51 4.01 4.06 1byhA1 SER 5 H 0.09 0.04 0.21 -0.55 8.46 8.27 1byhA1 SER 5 HA 0.16 0.23 0.57 -0.75 4.49 4.70 1byhA1 SER 5 HB2 -0.02 -0.01 0.13 -0.04 3.95 4.00 1byhA1 SER 5 HB3 -0.16 0.15 0.43 -0.04 3.93 4.31 1byhA1 PHE 6 H -0.20 0.30 0.43 -0.55 8.34 8.31 1byhA1 PHE 6 HA 0.06 0.17 0.58 -0.75 4.62 4.68 1byhA1 PHE 6 HB2 0.02 -0.04 0.12 -0.04 3.15 3.21 1byhA1 PHE 6 HB3 0.03 0.10 -0.04 -0.04 3.06 3.12 1byhA1 PHE 6 HD2 -0.06 0.07 -0.20 -0.04 7.28 7.05 1byhA1 PHE 6 HE2 -0.22 0.00 -0.14 -0.04 7.38 6.99 1byhA1 PHE 6 HZ 0.22 -0.01 -0.19 -0.04 7.32 7.30 1byhA1 PHE 7 H 0.30 0.30 0.13 -0.55 8.34 8.52 1byhA1 PHE 7 HA -0.09 0.15 0.77 -0.75 4.62 4.69 1byhA1 PHE 7 HB2 -0.13 0.05 0.03 -0.04 3.15 3.06 1byhA1 PHE 7 HB3 -0.04 -0.03 0.07 -0.04 3.06 3.02 1byhA1 PHE 7 HD2 -0.09 -0.01 -0.02 -0.04 7.28 7.11 1byhA1 PHE 7 HE2 -0.46 -0.02 -0.14 -0.04 7.38 6.72 1byhA1 PHE 7 HZ -0.33 0.03 -0.12 -0.04 7.32 6.85 1byhA1 GLU 8 H -0.23 0.81 0.36 -0.55 8.60 9.00 1byhA1 GLU 8 HA -0.27 0.15 0.87 -0.75 4.29 4.28 1byhA1 GLU 8 HB2 0.52 0.01 0.07 -0.04 2.09 2.66 1byhA1 GLU 8 HB3 -0.35 -0.10 0.20 -0.04 1.99 1.70 1byhA1 GLU 8 HG2 0.40 0.00 -0.04 -0.04 2.34 2.66 1byhA1 GLU 8 HG3 -1.00 -0.01 -0.04 -0.04 2.34 1.25 1byhA1 PRO 9 HA -0.09 0.24 0.86 -0.51 4.44 4.94 1byhA1 PRO 9 HB2 0.01 0.05 0.02 -0.04 2.28 2.32 1byhA1 PRO 9 HB3 0.00 0.03 0.01 -0.04 2.02 2.02 1byhA1 PRO 9 HG2 -0.06 -0.03 0.06 -0.04 2.03 1.95 1byhA1 PRO 9 HG3 -0.05 0.07 0.02 -0.04 2.03 2.04 1byhA1 PRO 9 HD2 -0.23 -0.02 0.30 -0.04 3.68 3.70 1byhA1 PRO 9 HD3 -0.36 0.47 0.31 -0.04 3.65 4.03 1byhA1 PHE 10 H -0.24 0.04 0.09 -0.55 8.34 7.68 1byhA1 PHE 10 HA -0.14 -0.05 0.19 -0.75 4.62 3.86 1byhA1 PHE 10 HB2 -0.03 0.65 -0.38 -0.04 3.15 3.35 1byhA1 PHE 10 HB3 -0.07 -0.17 -0.12 -0.04 3.06 2.66 1byhA1 PHE 10 HD2 -0.20 0.31 -0.15 -0.04 7.28 7.20 1byhA1 PHE 10 HE2 -0.30 -0.04 -0.22 -0.04 7.38 6.77 1byhA1 PHE 10 HZ -0.41 -0.03 -0.13 -0.04 7.32 6.72 1byhA1 ASN 11 H 0.01 -0.07 -0.01 -0.55 8.53 7.91 1byhA1 ASN 11 HA 0.09 0.19 0.61 -0.75 4.76 4.91 1byhA1 ASN 11 HB2 0.05 -0.01 -0.01 -0.04 2.88 2.87 1byhA1 ASN 11 HB3 0.06 0.12 -0.15 -0.04 2.79 2.78 1byhA1 ASN 11 HD21 0.04 -0.04 -0.08 -0.04 7.03 6.91 1byhA1 ASN 11 HD22 0.04 0.05 -0.09 -0.04 7.74 7.70 1byhA1 SER 12 H -0.01 0.08 0.05 -0.55 8.46 8.04 1byhA1 SER 12 HA 0.08 0.21 0.82 -0.75 4.49 4.85 1byhA1 SER 12 HB2 -0.01 -0.05 -0.03 -0.04 3.95 3.83 1byhA1 SER 12 HB3 0.03 0.09 0.03 -0.04 3.93 4.03 1byhA1 TYR 13 H 0.21 0.18 0.05 -0.55 8.29 8.18 1byhA1 TYR 13 HA 0.01 0.10 0.71 -0.75 4.56 4.63 1byhA1 TYR 13 HB2 0.31 0.02 0.02 -0.04 3.06 3.37 1byhA1 TYR 13 HB3 0.21 0.00 0.08 -0.04 2.98 3.24 1byhA1 TYR 13 HD2 0.19 -0.00 -0.07 -0.04 7.15 7.22 1byhA1 TYR 13 HE2 0.16 0.03 -0.05 -0.04 6.85 6.95 1byhA1 ASN 14 H -0.71 0.29 0.16 -0.55 8.53 7.72 1byhA1 ASN 14 HA -0.48 0.04 -0.06 -0.75 4.76 3.50 1byhA1 ASN 14 HB2 -0.15 0.05 -0.06 -0.04 2.88 2.67 1byhA1 ASN 14 HB3 -0.17 0.08 -0.00 -0.04 2.79 2.66 1byhA1 ASN 14 HD21 -0.03 -0.03 0.05 -0.04 7.03 6.98 1byhA1 ASN 14 HD22 -0.05 0.03 0.03 -0.04 7.74 7.70 1byhA1 SER 15 H -0.16 0.13 0.09 -0.55 8.46 7.97 1byhA1 SER 15 HA -0.03 0.00 0.65 -0.75 4.49 4.36 1byhA1 SER 15 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 1byhA1 SER 15 HB3 0.01 0.04 0.02 -0.04 3.93 3.96 1byhA1 GLY 16 H 0.00 0.08 0.19 -0.55 8.43 8.16 1byhA1 GLY 16 HA2 -0.05 0.00 0.33 -0.51 4.01 3.78 1byhA1 GLY 16 HA3 -0.07 0.10 0.45 -0.51 4.01 3.98 1byhA1 THR 17 H -0.08 0.00 0.11 -0.55 8.28 7.76 1byhA1 THR 17 HA -0.40 0.24 1.12 -0.75 4.39 4.59 1byhA1 THR 17 HB -0.15 -0.03 -0.04 -0.04 4.32 4.05 1byhA1 THR 17 HG23 -0.18 0.03 -0.26 -0.04 1.22 0.77 1byhA1 TRP 18 H 0.03 0.26 0.30 -0.55 7.97 8.00 1byhA1 TRP 18 HA -0.29 0.35 0.91 -0.75 4.62 4.83 1byhA1 TRP 18 HB2 -0.33 -0.03 -0.01 -0.04 3.23 2.82 1byhA1 TRP 18 HB3 -1.50 0.01 -0.10 -0.04 3.23 1.61 1byhA1 TRP 18 HD1 -0.11 0.00 -0.08 -0.04 7.22 7.00 1byhA1 TRP 18 HE1 -0.27 0.00 -0.08 -0.04 10.20 9.82 1byhA1 TRP 18 HE3 -0.34 -0.04 -0.48 -0.04 7.59 6.69 1byhA1 TRP 18 HZ2 -0.18 -0.02 -0.09 -0.04 7.44 7.10 1byhA1 TRP 18 HZ3 -0.02 0.09 -0.20 -0.04 7.13 6.96 1byhA1 TRP 18 HH2 0.18 -0.02 -0.10 -0.04 7.19 7.21 1byhA1 GLU 19 H -0.05 0.77 0.41 -0.55 8.60 9.19 1byhA1 GLU 19 HA 0.14 0.08 0.78 -0.75 4.29 4.54 1byhA1 GLU 19 HB2 0.06 0.09 0.02 -0.04 2.09 2.21 1byhA1 GLU 19 HB3 0.07 -0.00 0.06 -0.04 1.99 2.07 1byhA1 GLU 19 HG2 0.01 -0.03 -0.12 -0.04 2.34 2.16 1byhA1 GLU 19 HG3 -0.02 0.07 -0.17 -0.04 2.34 2.17 1byhA1 LYS 20 H 0.16 0.14 0.20 -0.55 8.42 8.37 1byhA1 LYS 20 HA 0.20 0.31 1.01 -0.75 4.32 5.09 1byhA1 LYS 20 HB2 0.13 -0.08 0.07 -0.04 1.87 1.95 1byhA1 LYS 20 HB3 0.13 0.11 0.21 -0.04 1.79 2.19 1byhA1 LYS 20 HG2 0.49 0.02 -0.01 -0.04 1.46 1.91 1byhA1 LYS 20 HG3 0.36 -0.10 0.03 -0.04 1.46 1.71 1byhA1 LYS 20 HD2 0.08 -0.10 0.08 -0.04 1.69 1.70 1byhA1 LYS 20 HD3 0.04 0.16 0.18 -0.04 1.68 2.02 1byhA1 LYS 20 HE2 0.15 -0.04 -0.03 -0.04 2.99 3.03 1byhA1 LYS 20 HE3 0.08 -0.07 0.00 -0.04 2.99 2.96 1byhA1 ALA 21 H -0.10 0.36 0.21 -0.55 8.40 8.32 1byhA1 ALA 21 HA 0.19 0.15 0.72 -0.75 4.34 4.64 1byhA1 ALA 21 HB3 -0.33 -0.01 0.04 -0.04 1.41 1.07 1byhA1 ASP 22 H 0.34 0.26 0.12 -0.55 8.40 8.57 1byhA1 ASP 22 HA 0.17 0.26 0.57 -0.75 4.63 4.87 1byhA1 ASP 22 HB2 0.11 0.00 -0.30 -0.04 2.71 2.48 1byhA1 ASP 22 HB3 0.13 0.07 0.03 -0.04 2.70 2.88 1byhA1 GLY 23 H 0.10 0.60 0.32 -0.55 8.43 8.90 1byhA1 GLY 23 HA2 0.07 -0.01 0.36 -0.51 4.01 3.92 1byhA1 GLY 23 HA3 0.11 0.08 0.31 -0.51 4.01 4.00 1byhA1 TYR 24 H 0.03 0.13 -0.27 -0.55 8.29 7.63 1byhA1 TYR 24 HA -0.02 0.14 0.66 -0.75 4.56 4.59 1byhA1 TYR 24 HB2 -0.01 0.04 0.09 -0.04 3.06 3.14 1byhA1 TYR 24 HB3 0.02 0.10 -0.20 -0.04 2.98 2.86 1byhA1 TYR 24 HD2 0.04 0.17 -0.16 -0.04 7.15 7.15 1byhA1 TYR 24 HE2 0.07 -0.03 -0.09 -0.04 6.85 6.75 1byhA1 SER 25 H -0.05 0.23 0.13 -0.55 8.46 8.24 1byhA1 SER 25 HA -0.56 0.16 0.94 -0.75 4.49 4.28 1byhA1 SER 25 HB2 -0.17 0.00 -0.03 -0.04 3.95 3.71 1byhA1 SER 25 HB3 -0.12 0.00 0.08 -0.04 3.93 3.85 1byhA1 ASN 26 H -0.70 0.17 0.11 -0.55 8.53 7.56 1byhA1 ASN 26 HA -0.18 0.09 0.44 -0.75 4.76 4.36 1byhA1 ASN 26 HB2 -1.36 -0.03 0.07 -0.04 2.88 1.52 1byhA1 ASN 26 HB3 -0.76 0.03 -0.03 -0.04 2.79 1.98 1byhA1 ASN 26 HD21 0.11 0.01 -0.09 -0.04 7.03 7.02 1byhA1 ASN 26 HD22 0.10 0.02 -0.09 -0.04 7.74 7.73 1byhA1 GLY 27 H -0.26 0.03 -0.24 -0.55 8.43 7.41 1byhA1 GLY 27 HA2 -0.08 0.12 0.18 -0.51 4.01 3.72 1byhA1 GLY 27 HA3 -0.09 0.09 0.26 -0.51 4.01 3.76 1byhA1 GLY 28 H -0.03 0.15 0.10 -0.55 8.43 8.11 1byhA1 GLY 28 HA2 0.01 0.04 0.39 -0.51 4.01 3.94 1byhA1 GLY 28 HA3 0.02 0.01 0.53 -0.51 4.01 4.06 1byhA1 VAL 29 H 0.09 0.21 0.32 -0.55 8.24 8.31 1byhA1 VAL 29 HA 0.07 0.23 0.65 -0.75 4.13 4.33 1byhA1 VAL 29 HB 0.15 -0.10 0.19 -0.04 2.12 2.32 1byhA1 VAL 29 HG13 0.09 0.06 0.03 -0.04 0.97 1.11 1byhA1 VAL 29 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.86 1byhA1 PHE 30 H 0.16 0.63 -0.09 -0.55 8.34 8.49 1byhA1 PHE 30 HA -0.03 0.24 0.86 -0.75 4.62 4.94 1byhA1 PHE 30 HB2 -0.41 -0.10 0.19 -0.04 3.15 2.79 1byhA1 PHE 30 HB3 -0.54 -0.01 0.09 -0.04 3.06 2.56 1byhA1 PHE 30 HD2 -0.69 0.01 -0.07 -0.04 7.28 6.49 1byhA1 PHE 30 HE2 -0.49 0.01 -0.12 -0.04 7.38 6.73 1byhA1 PHE 30 HZ -0.41 0.02 -0.13 -0.04 7.32 6.76 1byhA1 ASN 31 H 0.13 0.78 0.19 -0.55 8.53 9.08 1byhA1 ASN 31 HA 0.01 0.14 0.58 -0.75 4.76 4.73 1byhA1 ASN 31 HB2 0.06 -0.08 -0.31 -0.04 2.88 2.50 1byhA1 ASN 31 HB3 0.02 0.01 -0.17 -0.04 2.79 2.60 1byhA1 ASN 31 HD21 0.10 0.00 -0.05 -0.04 7.03 7.05 1byhA1 ASN 31 HD22 0.06 0.04 -0.14 -0.04 7.74 7.66 1byhA1 CYS 32 H -0.14 0.25 -0.43 -0.55 8.50 7.63 1byhA1 CYS 32 HA -0.02 0.32 0.76 -0.75 4.58 4.88 1byhA1 CYS 32 HB2 -0.05 -0.01 -0.28 -0.04 2.97 2.60 1byhA1 CYS 32 HB3 -0.01 0.08 -0.40 -0.04 2.97 2.60 1byhA1 THR 33 H -0.08 0.42 0.32 -0.55 8.28 8.39 1byhA1 THR 33 HA -0.30 0.10 0.68 -0.75 4.39 4.11 1byhA1 THR 33 HB -0.03 -0.03 -0.07 -0.04 4.32 4.15 1byhA1 THR 33 HG23 -0.05 0.00 -0.27 -0.04 1.22 0.85 1byhA1 TRP 34 H -0.40 0.56 0.23 -0.55 7.97 7.82 1byhA1 TRP 34 HA -0.04 0.14 0.54 -0.75 4.62 4.50 1byhA1 TRP 34 HB2 -0.34 -0.09 -0.11 -0.04 3.23 2.65 1byhA1 TRP 34 HB3 -0.08 0.22 -0.18 -0.04 3.23 3.14 1byhA1 TRP 34 HD1 -1.10 -0.01 -0.11 -0.04 7.22 5.97 1byhA1 TRP 34 HE1 -0.38 0.00 -0.10 -0.04 10.20 9.69 1byhA1 TRP 34 HE3 0.06 0.02 -0.53 -0.04 7.59 7.10 1byhA1 TRP 34 HZ2 -0.28 0.00 -0.11 -0.04 7.44 7.01 1byhA1 TRP 34 HZ3 0.30 0.17 -0.20 -0.04 7.13 7.36 1byhA1 TRP 34 HH2 0.36 -0.02 -0.19 -0.04 7.19 7.30 1byhA1 ARG 35 H 0.26 0.70 0.42 -0.55 8.46 9.29 1byhA1 ARG 35 HA 0.11 -0.01 1.06 -0.75 4.34 4.74 1byhA1 ARG 35 HB2 0.10 0.17 0.21 -0.04 1.90 2.35 1byhA1 ARG 35 HB3 0.07 -0.14 0.09 -0.04 1.80 1.77 1byhA1 ARG 35 HG2 0.07 0.11 -0.18 -0.04 1.67 1.62 1byhA1 ARG 35 HG3 0.05 0.03 -0.02 -0.04 1.67 1.69 1byhA1 ARG 35 HD2 0.05 -0.02 0.06 -0.04 3.22 3.27 1byhA1 ARG 35 HD3 0.07 0.01 0.09 -0.04 3.22 3.35 1byhA1 ALA 36 H 0.09 0.13 0.21 -0.55 8.40 8.28 1byhA1 ALA 36 HA 0.07 0.12 0.56 -0.75 4.34 4.33 1byhA1 ALA 36 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 1byhA1 ASN 37 H 0.04 0.05 -0.07 -0.55 8.53 7.99 1byhA1 ASN 37 HA -0.03 0.20 0.37 -0.75 4.76 4.55 1byhA1 ASN 37 HB2 0.02 -0.07 0.10 -0.04 2.88 2.89 1byhA1 ASN 37 HB3 0.01 0.06 0.05 -0.04 2.79 2.87 1byhA1 ASN 37 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 1byhA1 ASN 37 HD22 0.01 -0.00 0.02 -0.04 7.74 7.73 1byhA1 ASN 38 H 0.05 0.22 -0.76 -0.55 8.53 7.50 1byhA1 ASN 38 HA 0.06 0.17 0.66 -0.75 4.76 4.89 1byhA1 ASN 38 HB2 0.11 0.17 0.11 -0.04 2.88 3.23 1byhA1 ASN 38 HB3 0.10 -0.06 0.14 -0.04 2.79 2.93 1byhA1 ASN 38 HD21 0.06 -0.11 -0.20 -0.04 7.03 6.74 1byhA1 ASN 38 HD22 0.08 0.31 -0.15 -0.04 7.74 7.95 1byhA1 VAL 39 H -0.03 0.47 -0.24 -0.55 8.24 7.89 1byhA1 VAL 39 HA -0.06 0.09 0.71 -0.75 4.13 4.12 1byhA1 VAL 39 HB -0.07 0.12 0.23 -0.04 2.12 2.35 1byhA1 VAL 39 HG13 -0.31 -0.02 -0.12 -0.04 0.97 0.47 1byhA1 VAL 39 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 1byhA1 ASN 40 H -0.09 0.60 0.18 -0.55 8.53 8.68 1byhA1 ASN 40 HA -0.33 0.12 0.81 -0.75 4.76 4.61 1byhA1 ASN 40 HB2 -0.08 -0.05 -0.03 -0.04 2.88 2.68 1byhA1 ASN 40 HB3 -0.11 -0.01 0.03 -0.04 2.79 2.66 1byhA1 ASN 40 HD21 0.15 -0.03 -0.14 -0.04 7.03 6.97 1byhA1 ASN 40 HD22 -0.05 -0.06 -0.10 -0.04 7.74 7.49 1byhA1 PHE 41 H -0.38 0.24 0.17 -0.55 8.34 7.82 1byhA1 PHE 41 HA -0.10 0.19 1.00 -0.75 4.62 4.95 1byhA1 PHE 41 HB2 0.02 -0.03 -0.03 -0.04 3.15 3.07 1byhA1 PHE 41 HB3 0.03 0.18 -0.04 -0.04 3.06 3.19 1byhA1 PHE 41 HD2 -0.07 0.03 -0.21 -0.04 7.28 6.99 1byhA1 PHE 41 HE2 -0.24 -0.04 -0.13 -0.04 7.38 6.93 1byhA1 PHE 41 HZ 0.07 -0.02 -0.09 -0.04 7.32 7.24 1byhA1 THR 42 H 0.07 0.63 0.24 -0.55 8.28 8.66 1byhA1 THR 42 HA 0.02 0.16 0.90 -0.75 4.39 4.72 1byhA1 THR 42 HB 0.01 -0.10 0.12 -0.04 4.32 4.30 1byhA1 THR 42 HG23 -0.03 0.04 -0.08 -0.04 1.22 1.10 1byhA1 ASN 43 H 0.02 0.17 0.18 -0.55 8.53 8.36 1byhA1 ASN 43 HA 0.06 0.18 0.39 -0.75 4.76 4.63 1byhA1 ASN 43 HB2 0.02 -0.03 0.15 -0.04 2.88 2.98 1byhA1 ASN 43 HB3 0.03 0.04 0.09 -0.04 2.79 2.91 1byhA1 ASN 43 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 1byhA1 ASN 43 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 1byhA1 ASP 44 H 0.03 -0.05 -0.33 -0.55 8.40 7.50 1byhA1 ASP 44 HA 0.03 0.17 0.67 -0.75 4.63 4.76 1byhA1 ASP 44 HB2 0.02 0.05 0.07 -0.04 2.71 2.81 1byhA1 ASP 44 HB3 0.02 0.00 0.01 -0.04 2.70 2.69 1byhA1 GLY 45 H 0.06 0.14 -0.23 -0.55 8.43 7.85 1byhA1 GLY 45 HA2 0.11 0.29 0.24 -0.51 4.01 4.14 1byhA1 GLY 45 HA3 0.08 0.06 0.12 -0.51 4.01 3.77 1byhA1 LYS 46 H 0.05 -0.04 0.18 -0.55 8.42 8.07 1byhA1 LYS 46 HA -0.01 0.47 1.02 -0.75 4.32 5.04 1byhA1 LYS 46 HB2 0.00 -0.15 -0.01 -0.04 1.87 1.67 1byhA1 LYS 46 HB3 -0.04 0.07 -0.06 -0.04 1.79 1.72 1byhA1 LYS 46 HG2 -0.15 0.13 -0.12 -0.04 1.46 1.28 1byhA1 LYS 46 HG3 -0.02 -0.07 -0.52 -0.04 1.46 0.80 1byhA1 LYS 46 HD2 0.06 -0.05 -0.13 -0.04 1.69 1.53 1byhA1 LYS 46 HD3 -0.17 -0.03 -0.16 -0.04 1.68 1.28 1byhA1 LYS 46 HE2 -0.09 -0.01 -0.10 -0.04 2.99 2.75 1byhA1 LYS 46 HE3 -0.02 0.04 -0.15 -0.04 2.99 2.82 1byhA1 LEU 47 H -0.56 0.38 0.25 -0.55 8.37 7.89 1byhA1 LEU 47 HA -0.10 0.15 0.74 -0.75 4.35 4.39 1byhA1 LEU 47 HB2 -1.65 0.04 0.13 -0.04 1.64 0.12 1byhA1 LEU 47 HB3 -0.54 -0.07 0.13 -0.04 1.64 1.12 1byhA1 LEU 47 HG -0.78 -0.04 -0.07 -0.04 1.64 0.72 1byhA1 LEU 47 HD13 -0.24 -0.00 -0.17 -0.04 0.93 0.48 1byhA1 LEU 47 HD23 -0.60 0.01 -0.10 -0.04 0.89 0.16 1byhA1 LYS 48 H -0.04 0.74 0.27 -0.55 8.42 8.84 1byhA1 LYS 48 HA 0.05 0.25 0.90 -0.75 4.32 4.76 1byhA1 LYS 48 HB2 -0.04 0.00 -0.26 -0.04 1.87 1.53 1byhA1 LYS 48 HB3 -0.05 -0.06 0.08 -0.04 1.79 1.72 1byhA1 LYS 48 HG2 -0.22 -0.02 -0.14 -0.04 1.46 1.04 1byhA1 LYS 48 HG3 -0.09 0.06 -0.11 -0.04 1.46 1.28 1byhA1 LYS 48 HD2 -0.19 -0.05 -0.10 -0.04 1.69 1.30 1byhA1 LYS 48 HD3 -0.35 0.01 -0.11 -0.04 1.68 1.19 1byhA1 LYS 48 HE2 -0.05 0.03 -0.11 -0.04 2.99 2.82 1byhA1 LYS 48 HE3 -0.04 0.01 -0.13 -0.04 2.99 2.79 1byhA1 LEU 49 H 0.15 0.54 0.22 -0.55 8.37 8.73 1byhA1 LEU 49 HA 0.09 0.29 0.99 -0.75 4.35 4.96 1byhA1 LEU 49 HB2 0.22 -0.07 0.11 -0.04 1.64 1.86 1byhA1 LEU 49 HB3 0.15 -0.01 0.05 -0.04 1.64 1.79 1byhA1 LEU 49 HG 0.18 0.03 -0.11 -0.04 1.64 1.69 1byhA1 LEU 49 HD13 0.10 0.02 -0.25 -0.04 0.93 0.76 1byhA1 LEU 49 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 1byhA1 GLY 50 H 0.12 0.47 0.32 -0.55 8.43 8.79 1byhA1 GLY 50 HA2 -0.09 0.28 1.17 -0.51 4.01 4.87 1byhA1 GLY 50 HA3 -0.01 0.02 0.28 -0.51 4.01 3.78 1byhA1 LEU 51 H -0.29 0.74 0.35 -0.55 8.37 8.63 1byhA1 LEU 51 HA -0.00 0.27 1.11 -0.75 4.35 4.98 1byhA1 LEU 51 HB2 -0.10 -0.05 -0.02 -0.04 1.64 1.42 1byhA1 LEU 51 HB3 -0.11 -0.06 0.12 -0.04 1.64 1.54 1byhA1 LEU 51 HG -0.07 0.16 0.02 -0.04 1.64 1.71 1byhA1 LEU 51 HD13 -0.04 -0.06 -0.14 -0.04 0.93 0.65 1byhA1 LEU 51 HD23 -0.48 -0.00 -0.17 -0.04 0.89 0.19 1byhA1 THR 52 H 0.06 0.65 0.32 -0.55 8.28 8.77 1byhA1 THR 52 HA 0.07 0.08 0.79 -0.75 4.39 4.58 1byhA1 THR 52 HB 0.04 0.09 -0.02 -0.04 4.32 4.40 1byhA1 THR 52 HG23 -0.03 -0.01 -0.28 -0.04 1.22 0.85 1byhA1 SER 53 H 0.11 0.20 0.12 -0.55 8.46 8.34 1byhA1 SER 53 HA -0.06 0.12 1.07 -0.75 4.49 4.87 1byhA1 SER 53 HB2 0.07 -0.05 0.12 -0.04 3.95 4.06 1byhA1 SER 53 HB3 -0.06 -0.04 -0.05 -0.04 3.93 3.74 1byhA1 SER 54 H -0.09 0.27 0.20 -0.55 8.46 8.29 1byhA1 SER 54 HA -0.01 0.09 0.63 -0.75 4.49 4.45 1byhA1 SER 54 HB2 -0.03 -0.01 -0.07 -0.04 3.95 3.79 1byhA1 SER 54 HB3 -0.01 -0.02 -0.00 -0.04 3.93 3.86 1byhA1 ALA 55 H -0.15 0.40 0.21 -0.55 8.40 8.33 1byhA1 ALA 55 HA -0.03 0.14 0.56 -0.75 4.34 4.26 1byhA1 ALA 55 HB3 -0.05 -0.00 -0.05 -0.04 1.41 1.26 1byhA1 TYR 56 H 0.07 0.11 0.09 -0.55 8.29 8.01 1byhA1 TYR 56 HA -0.13 0.12 0.31 -0.75 4.56 4.11 1byhA1 TYR 56 HB2 -0.06 0.04 0.10 -0.04 3.06 3.11 1byhA1 TYR 56 HB3 -0.07 -0.05 0.16 -0.04 2.98 2.98 1byhA1 TYR 56 HD2 -0.04 0.01 -0.02 -0.04 7.15 7.05 1byhA1 TYR 56 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.77 1byhA1 ASN 57 H -0.60 0.09 -0.05 -0.55 8.53 7.42 1byhA1 ASN 57 HA -0.60 0.24 0.78 -0.75 4.76 4.42 1byhA1 ASN 57 HB2 -0.74 -0.06 0.10 -0.04 2.88 2.13 1byhA1 ASN 57 HB3 -0.23 0.00 0.18 -0.04 2.79 2.70 1byhA1 ASN 57 HD21 -0.04 0.03 -0.03 -0.04 7.03 6.95 1byhA1 ASN 57 HD22 -0.12 -0.03 -0.00 -0.04 7.74 7.54 1byhA1 LYS 58 H -0.77 0.60 -0.65 -0.55 8.42 7.05 1byhA1 LYS 58 HA -0.16 0.11 0.74 -0.75 4.32 4.25 1byhA1 LYS 58 HB2 -0.14 0.07 -0.22 -0.04 1.87 1.54 1byhA1 LYS 58 HB3 -0.20 -0.16 -0.14 -0.04 1.79 1.26 1byhA1 LYS 58 HG2 -0.10 -0.09 -0.17 -0.04 1.46 1.06 1byhA1 LYS 58 HG3 -0.08 0.07 -0.03 -0.04 1.46 1.38 1byhA1 LYS 58 HD2 -0.05 0.04 -0.06 -0.04 1.69 1.57 1byhA1 LYS 58 HD3 -0.07 -0.07 -0.09 -0.04 1.68 1.42 1byhA1 LYS 58 HE2 -0.04 0.01 -0.09 -0.04 2.99 2.84 1byhA1 LYS 58 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.88 1byhA1 PHE 59 H 0.04 0.27 0.17 -0.55 8.34 8.27 1byhA1 PHE 59 HA -0.00 0.18 1.17 -0.75 4.62 5.21 1byhA1 PHE 59 HB2 -0.03 0.03 0.01 -0.04 3.15 3.12 1byhA1 PHE 59 HB3 -0.01 0.11 0.02 -0.04 3.06 3.13 1byhA1 PHE 59 HD2 0.06 0.03 -0.25 -0.04 7.28 7.08 1byhA1 PHE 59 HE2 0.03 0.11 -0.08 -0.04 7.38 7.40 1byhA1 PHE 59 HZ -0.06 -0.00 0.04 -0.04 7.32 7.25 1byhA1 ASP 60 H 0.14 0.89 0.47 -0.55 8.40 9.35 1byhA1 ASP 60 HA 0.02 0.06 1.12 -0.75 4.63 5.08 1byhA1 ASP 60 HB2 0.06 -0.01 0.06 -0.04 2.71 2.78 1byhA1 ASP 60 HB3 0.06 0.07 0.14 -0.04 2.70 2.92 1byhA1 CYS 61 H 0.07 0.62 0.30 -0.55 8.50 8.95 1byhA1 CYS 61 HA 0.14 0.26 0.93 -0.75 4.58 5.16 1byhA1 CYS 61 HB2 0.36 0.48 0.41 -0.04 2.97 4.18 1byhA1 CYS 61 HB3 0.07 -0.08 -0.06 -0.04 2.97 2.85 1byhA1 ALA 62 H 0.50 0.42 0.32 -0.55 8.40 9.11 1byhA1 ALA 62 HA 0.30 0.11 1.11 -0.75 4.34 5.11 1byhA1 ALA 62 HB3 0.13 0.01 0.04 -0.04 1.41 1.55 1byhA1 GLU 63 H -0.17 0.24 0.24 -0.55 8.60 8.37 1byhA1 GLU 63 HA -0.31 0.30 1.01 -0.75 4.29 4.54 1byhA1 GLU 63 HB2 -2.49 -0.01 -0.07 -0.04 2.09 -0.53 1byhA1 GLU 63 HB3 -1.29 -0.14 0.12 -0.04 1.99 0.64 1byhA1 GLU 63 HG2 -0.41 -0.05 -0.22 -0.04 2.34 1.62 1byhA1 GLU 63 HG3 -0.34 0.22 0.04 -0.04 2.34 2.22 1byhA1 TYR 64 H -0.03 0.58 0.34 -0.55 8.29 8.63 1byhA1 TYR 64 HA -0.00 0.25 0.87 -0.75 4.56 4.93 1byhA1 TYR 64 HB2 -0.10 -0.03 -0.08 -0.04 3.06 2.81 1byhA1 TYR 64 HB3 -0.17 -0.03 0.04 -0.04 2.98 2.77 1byhA1 TYR 64 HD2 -0.26 0.02 -0.12 -0.04 7.15 6.75 1byhA1 TYR 64 HE2 -0.22 -0.00 -0.15 -0.04 6.85 6.44 1byhA1 ARG 65 H -0.03 0.48 0.34 -0.55 8.46 8.70 1byhA1 ARG 65 HA 0.11 0.36 1.04 -0.75 4.34 5.10 1byhA1 ARG 65 HB2 -0.03 -0.04 -0.32 -0.04 1.90 1.47 1byhA1 ARG 65 HB3 0.01 0.06 0.02 -0.04 1.80 1.85 1byhA1 ARG 65 HG2 0.01 0.03 -0.23 -0.04 1.67 1.44 1byhA1 ARG 65 HG3 -0.00 0.05 -0.06 -0.04 1.67 1.61 1byhA1 ARG 65 HD2 0.11 0.03 -0.12 -0.04 3.22 3.20 1byhA1 ARG 65 HD3 0.02 -0.05 -0.15 -0.04 3.22 3.00 1byhA1 SER 66 H -0.01 0.48 0.36 -0.55 8.46 8.74 1byhA1 SER 66 HA -0.70 0.15 0.88 -0.75 4.49 4.07 1byhA1 SER 66 HB2 -0.51 0.02 0.18 -0.04 3.95 3.60 1byhA1 SER 66 HB3 -0.89 -0.04 0.23 -0.04 3.93 3.19 1byhA1 THR 67 H -0.33 0.20 -0.28 -0.55 8.28 7.33 1byhA1 THR 67 HA -0.09 0.06 0.47 -0.75 4.39 4.07 1byhA1 THR 67 HB -0.10 0.03 -0.09 -0.04 4.32 4.12 1byhA1 THR 67 HG23 -0.05 -0.04 -0.12 -0.04 1.22 0.97 1byhA1 ASN 68 H -0.24 0.06 -0.13 -0.55 8.53 7.68 1byhA1 ASN 68 HA -0.20 0.12 0.57 -0.75 4.76 4.49 1byhA1 ASN 68 HB2 -0.22 0.00 0.06 -0.04 2.88 2.68 1byhA1 ASN 68 HB3 -0.40 0.04 0.00 -0.04 2.79 2.39 1byhA1 ASN 68 HD21 -0.16 0.00 0.05 -0.04 7.03 6.88 1byhA1 ASN 68 HD22 -0.16 0.04 0.05 -0.04 7.74 7.63 1byhA1 ILE 69 H -0.43 0.12 0.16 -0.55 8.25 7.55 1byhA1 ILE 69 HA -0.22 0.34 0.53 -0.75 4.18 4.08 1byhA1 ILE 69 HB -0.11 -0.03 -0.36 -0.04 1.89 1.34 1byhA1 ILE 69 HG12 -0.20 -0.06 0.05 -0.04 1.49 1.24 1byhA1 ILE 69 HG13 -0.22 -0.10 -0.12 -0.04 1.21 0.73 1byhA1 ILE 69 HG23 -0.12 -0.00 -0.39 -0.04 0.93 0.38 1byhA1 ILE 69 HD13 -0.09 0.02 -0.07 -0.04 0.88 0.71 1byhA1 TYR 70 H 0.00 0.56 0.28 -0.55 8.29 8.58 1byhA1 TYR 70 HA -0.18 0.14 0.93 -0.75 4.56 4.70 1byhA1 TYR 70 HB2 0.10 0.04 0.02 -0.04 3.06 3.18 1byhA1 TYR 70 HB3 -0.54 0.06 -0.15 -0.04 2.98 2.31 1byhA1 TYR 70 HD2 -0.47 0.08 -0.11 -0.04 7.15 6.61 1byhA1 TYR 70 HE2 -0.18 0.07 -0.19 -0.04 6.85 6.51 1byhA1 GLY 71 H 0.06 0.22 0.06 -0.55 8.43 8.22 1byhA1 GLY 71 HA2 -0.21 0.17 0.66 -0.51 4.01 4.12 1byhA1 GLY 71 HA3 -0.20 -0.07 0.35 -0.51 4.01 3.57 1byhA1 TYR 72 H -0.39 0.07 0.06 -0.55 8.29 7.48 1byhA1 TYR 72 HA -0.41 0.19 0.55 -0.75 4.56 4.13 1byhA1 TYR 72 HB2 -0.27 -0.07 0.17 -0.04 3.06 2.85 1byhA1 TYR 72 HB3 -0.26 0.01 0.07 -0.04 2.98 2.76 1byhA1 TYR 72 HD2 -1.10 0.01 -0.16 -0.04 7.15 5.86 1byhA1 TYR 72 HE2 -0.28 0.13 -0.11 -0.04 6.85 6.54 1byhA1 GLY 73 H 0.33 0.60 0.40 -0.55 8.43 9.21 1byhA1 GLY 73 HA2 -0.01 -0.06 0.25 -0.51 4.01 3.68 1byhA1 GLY 73 HA3 -0.12 0.17 0.73 -0.51 4.01 4.28 1byhA1 LEU 74 H -0.22 0.58 0.27 -0.55 8.37 8.46 1byhA1 LEU 74 HA 0.12 0.18 1.12 -0.75 4.35 5.02 1byhA1 LEU 74 HB2 -0.03 -0.01 0.06 -0.04 1.64 1.61 1byhA1 LEU 74 HB3 -0.12 -0.02 0.18 -0.04 1.64 1.64 1byhA1 LEU 74 HG 0.02 0.09 -0.22 -0.04 1.64 1.49 1byhA1 LEU 74 HD13 0.03 -0.00 -0.13 -0.04 0.93 0.79 1byhA1 LEU 74 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.67 1byhA1 TYR 75 H 0.14 0.71 0.48 -0.55 8.29 9.07 1byhA1 TYR 75 HA 0.06 0.24 1.08 -0.75 4.56 5.19 1byhA1 TYR 75 HB2 -1.18 0.02 0.31 -0.04 3.06 2.17 1byhA1 TYR 75 HB3 -0.18 -0.02 0.05 -0.04 2.98 2.78 1byhA1 TYR 75 HD2 0.24 0.06 -0.00 -0.04 7.15 7.41 1byhA1 TYR 75 HE2 0.47 0.09 -0.07 -0.04 6.85 7.29 1byhA1 GLU 76 H 0.13 0.61 0.37 -0.55 8.60 9.16 1byhA1 GLU 76 HA 0.03 0.34 1.14 -0.75 4.29 5.05 1byhA1 GLU 76 HB2 0.39 -0.01 0.13 -0.04 2.09 2.55 1byhA1 GLU 76 HB3 0.32 -0.01 -0.14 -0.04 1.99 2.13 1byhA1 GLU 76 HG2 0.13 0.01 -0.18 -0.04 2.34 2.26 1byhA1 GLU 76 HG3 0.10 -0.06 -0.54 -0.04 2.34 1.79 1byhA1 VAL 77 H -0.16 0.55 0.40 -0.55 8.24 8.48 1byhA1 VAL 77 HA -0.55 0.33 1.24 -0.75 4.13 4.40 1byhA1 VAL 77 HB -0.04 -0.02 -0.16 -0.04 2.12 1.86 1byhA1 VAL 77 HG13 -0.35 0.02 0.03 -0.04 0.97 0.63 1byhA1 VAL 77 HG23 -0.29 -0.02 0.04 -0.04 0.95 0.64 1byhA1 SER 78 H -0.94 0.48 0.34 -0.55 8.46 7.81 1byhA1 SER 78 HA -0.18 0.27 0.74 -0.75 4.49 4.57 1byhA1 SER 78 HB2 -0.50 0.01 0.02 -0.04 3.95 3.45 1byhA1 SER 78 HB3 -0.95 -0.14 0.27 -0.04 3.93 3.07 1byhA1 MET 79 H 0.23 0.63 0.31 -0.55 8.47 9.09 1byhA1 MET 79 HA 0.21 0.07 0.72 -0.75 4.52 4.77 1byhA1 MET 79 HB2 -0.39 0.09 0.11 -0.04 2.15 1.92 1byhA1 MET 79 HB3 0.02 -0.00 -0.12 -0.04 2.03 1.89 1byhA1 MET 79 HG2 0.29 -0.07 -0.14 -0.04 2.63 2.67 1byhA1 MET 79 HG3 0.15 0.03 -0.03 -0.04 2.56 2.66 1byhA1 MET 79 HE3 -0.55 0.02 -0.22 -0.04 2.10 1.30 1byhA1 LYS 80 H -0.18 0.63 0.25 -0.55 8.42 8.56 1byhA1 LYS 80 HA -0.29 0.48 0.90 -0.75 4.32 4.67 1byhA1 LYS 80 HB2 -1.20 -0.10 -0.13 -0.04 1.87 0.40 1byhA1 LYS 80 HB3 -0.40 -0.16 0.22 -0.04 1.79 1.41 1byhA1 LYS 80 HG2 -0.26 0.12 0.03 -0.04 1.46 1.32 1byhA1 LYS 80 HG3 -0.38 -0.01 -0.09 -0.04 1.46 0.95 1byhA1 LYS 80 HD2 -0.23 -0.13 -0.02 -0.04 1.69 1.26 1byhA1 LYS 80 HD3 -0.18 0.19 -0.00 -0.04 1.68 1.65 1byhA1 LYS 80 HE2 -0.32 0.03 -0.31 -0.04 2.99 2.35 1byhA1 LYS 80 HE3 -0.82 -0.09 -0.18 -0.04 2.99 1.86 1byhA1 PRO 81 HA -0.24 0.00 0.72 -0.51 4.44 4.42 1byhA1 PRO 81 HB2 -0.21 0.09 -0.02 -0.04 2.28 2.09 1byhA1 PRO 81 HB3 -0.61 -0.01 0.06 -0.04 2.02 1.42 1byhA1 PRO 81 HG2 -0.27 -0.04 -0.25 -0.04 2.03 1.42 1byhA1 PRO 81 HG3 -0.94 -0.00 -0.07 -0.04 2.03 0.99 1byhA1 PRO 81 HD2 -0.31 0.58 0.04 -0.04 3.68 3.94 1byhA1 PRO 81 HD3 -0.81 0.06 -0.11 -0.04 3.65 2.75 1byhA1 ALA 82 H -0.10 0.04 0.08 -0.55 8.40 7.87 1byhA1 ALA 82 HA -0.06 0.19 0.78 -0.75 4.34 4.49 1byhA1 ALA 82 HB3 -0.06 0.01 -0.09 -0.04 1.41 1.22 1byhA1 LYS 83 H -0.05 0.21 0.18 -0.55 8.42 8.21 1byhA1 LYS 83 HA -0.06 0.20 0.77 -0.75 4.32 4.47 1byhA1 LYS 83 HB2 -0.05 -0.00 0.08 -0.04 1.87 1.87 1byhA1 LYS 83 HB3 -0.04 -0.00 0.11 -0.04 1.79 1.82 1byhA1 LYS 83 HG2 -0.05 0.23 0.10 -0.04 1.46 1.70 1byhA1 LYS 83 HG3 -0.03 -0.13 0.01 -0.04 1.46 1.27 1byhA1 LYS 83 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 1byhA1 LYS 83 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1byhA1 LYS 83 HE2 -0.03 -0.04 -0.06 -0.04 2.99 2.83 1byhA1 LYS 83 HE3 -0.03 0.01 -0.22 -0.04 2.99 2.70 1byhA1 ASN 84 H -0.07 0.52 -0.08 -0.55 8.53 8.35 1byhA1 ASN 84 HA -0.04 -0.01 0.18 -0.75 4.76 4.13 1byhA1 ASN 84 HB2 -0.03 0.29 0.34 -0.04 2.88 3.45 1byhA1 ASN 84 HB3 -0.03 -0.06 -0.19 -0.04 2.79 2.47 1byhA1 ASN 84 HD21 -0.08 -0.19 -0.01 -0.04 7.03 6.71 1byhA1 ASN 84 HD22 0.17 0.22 -0.12 -0.04 7.74 7.96 1byhA1 THR 85 H -0.05 0.11 0.07 -0.55 8.28 7.86 1byhA1 THR 85 HA -0.10 0.04 0.41 -0.75 4.39 3.99 1byhA1 THR 85 HB -0.05 0.42 -0.14 -0.04 4.32 4.50 1byhA1 THR 85 HG23 -0.07 -0.00 0.12 -0.04 1.22 1.23 1byhA1 GLY 86 H -0.15 0.41 -0.05 -0.55 8.43 8.10 1byhA1 GLY 86 HA2 -0.18 0.13 -0.21 -0.51 4.01 3.24 1byhA1 GLY 86 HA3 -0.04 -0.06 -0.12 -0.51 4.01 3.27 1byhA1 ILE 87 H -0.31 0.14 -0.12 -0.55 8.25 7.42 1byhA1 ILE 87 HA -0.59 0.20 1.10 -0.75 4.18 4.13 1byhA1 ILE 87 HB -0.36 0.05 -0.03 -0.04 1.89 1.51 1byhA1 ILE 87 HG12 -0.16 0.22 -0.31 -0.04 1.49 1.20 1byhA1 ILE 87 HG13 -0.25 -0.27 -0.04 -0.04 1.21 0.60 1byhA1 ILE 87 HG23 -0.38 0.02 -0.31 -0.04 0.93 0.21 1byhA1 ILE 87 HD13 -0.15 0.01 -0.31 -0.04 0.88 0.39 1byhA1 VAL 88 H -0.99 0.59 0.36 -0.55 8.24 7.64 1byhA1 VAL 88 HA -0.39 0.32 0.78 -0.75 4.13 4.10 1byhA1 VAL 88 HB -1.60 -0.05 -0.01 -0.04 2.12 0.42 1byhA1 VAL 88 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.75 1byhA1 VAL 88 HG23 -0.65 0.04 -0.09 -0.04 0.95 0.21 1byhA1 SER 89 H -0.02 0.56 0.35 -0.55 8.46 8.80 1byhA1 SER 89 HA 0.14 0.32 0.97 -0.75 4.49 5.18 1byhA1 SER 89 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.05 1byhA1 SER 89 HB3 0.20 -0.05 0.25 -0.04 3.93 4.28 1byhA1 SER 90 H 0.41 0.50 0.36 -0.55 8.46 9.19 1byhA1 SER 90 HA 0.48 0.30 1.12 -0.75 4.49 5.63 1byhA1 SER 90 HB2 0.51 0.04 0.05 -0.04 3.95 4.51 1byhA1 SER 90 HB3 0.35 -0.05 -0.21 -0.04 3.93 3.99 1byhA1 PHE 91 H 0.61 0.43 0.31 -0.55 8.34 9.13 1byhA1 PHE 91 HA 0.29 0.34 0.69 -0.75 4.62 5.19 1byhA1 PHE 91 HB2 0.42 0.03 0.10 -0.04 3.15 3.66 1byhA1 PHE 91 HB3 0.43 -0.03 0.15 -0.04 3.06 3.57 1byhA1 PHE 91 HD2 0.32 -0.03 -0.10 -0.04 7.28 7.42 1byhA1 PHE 91 HE2 0.22 -0.03 -0.13 -0.04 7.38 7.40 1byhA1 PHE 91 HZ 0.36 -0.01 -0.09 -0.04 7.32 7.54 1byhA1 PHE 92 H -0.31 0.65 0.38 -0.55 8.34 8.51 1byhA1 PHE 92 HA 0.07 0.09 0.58 -0.75 4.62 4.61 1byhA1 PHE 92 HB2 0.12 0.27 0.37 -0.04 3.15 3.87 1byhA1 PHE 92 HB3 0.19 -0.10 0.08 -0.04 3.06 3.19 1byhA1 PHE 92 HD2 0.23 0.08 -0.28 -0.04 7.28 7.26 1byhA1 PHE 92 HE2 0.11 -0.04 -0.25 -0.04 7.38 7.15 1byhA1 PHE 92 HZ 0.04 -0.03 -0.20 -0.04 7.32 7.09 1byhA1 THR 93 H 0.15 0.37 0.35 -0.55 8.28 8.60 1byhA1 THR 93 HA -0.04 0.45 0.89 -0.75 4.39 4.94 1byhA1 THR 93 HB -0.06 0.03 0.00 -0.04 4.32 4.25 1byhA1 THR 93 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 1byhA1 TYR 94 H 0.08 0.56 0.27 -0.55 8.29 8.64 1byhA1 TYR 94 HA 0.17 0.32 0.63 -0.75 4.56 4.93 1byhA1 TYR 94 HB2 0.60 0.06 -0.20 -0.04 3.06 3.47 1byhA1 TYR 94 HB3 0.14 -0.04 -0.06 -0.04 2.98 2.97 1byhA1 TYR 94 HD2 0.21 -0.01 -0.20 -0.04 7.15 7.11 1byhA1 TYR 94 HE2 -0.26 -0.08 -0.20 -0.04 6.85 6.26 1byhA1 THR 95 H -0.51 0.64 0.34 -0.55 8.28 8.20 1byhA1 THR 95 HA -0.47 0.08 0.27 -0.75 4.39 3.52 1byhA1 THR 95 HB -0.11 0.17 0.06 -0.04 4.32 4.39 1byhA1 THR 95 HG23 -0.01 0.09 -0.07 -0.04 1.22 1.18 1byhA1 GLY 96 H 0.23 0.32 0.12 -0.55 8.43 8.54 1byhA1 GLY 96 HA2 0.08 0.14 0.56 -0.51 4.01 4.28 1byhA1 GLY 96 HA3 0.13 0.04 0.12 -0.51 4.01 3.79 1byhA1 PRO 97 HA 0.05 0.13 0.53 -0.51 4.44 4.64 1byhA1 PRO 97 HB2 0.01 0.08 0.03 -0.04 2.28 2.36 1byhA1 PRO 97 HB3 0.05 0.09 0.14 -0.04 2.02 2.25 1byhA1 PRO 97 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 1byhA1 PRO 97 HG3 0.04 0.09 0.09 -0.04 2.03 2.22 1byhA1 PRO 97 HD2 0.07 0.10 0.26 -0.04 3.68 4.07 1byhA1 PRO 97 HD3 0.15 0.17 0.19 -0.04 3.65 4.11 1byhA1 ALA 98 H -0.01 0.11 -0.31 -0.55 8.40 7.65 1byhA1 ALA 98 HA -0.14 0.10 0.30 -0.75 4.34 3.84 1byhA1 ALA 98 HB3 -0.16 0.01 -0.08 -0.04 1.41 1.14 1byhA1 HIS 99 H 0.02 0.39 -0.51 -0.55 8.41 7.77 1byhA1 HIS 99 HA 0.01 0.16 0.70 -0.75 4.63 4.75 1byhA1 HIS 99 HB2 0.01 -0.08 0.02 -0.04 3.26 3.17 1byhA1 HIS 99 HB3 0.01 0.07 0.11 -0.04 3.20 3.35 1byhA1 HIS 99 HD2 0.03 0.08 -0.06 -0.04 6.97 6.97 1byhA1 HIS 99 HE1 0.50 -0.01 -0.24 -0.04 7.75 7.96 1byhA1 GLY 100 H 0.03 0.25 -0.22 -0.55 8.43 7.95 1byhA1 GLY 100 HA2 0.02 0.06 0.36 -0.51 4.01 3.94 1byhA1 GLY 100 HA3 0.03 0.07 0.45 -0.51 4.01 4.05 1byhA1 THR 101 H 0.08 0.30 -0.18 -0.55 8.28 7.94 1byhA1 THR 101 HA 0.04 0.17 0.62 -0.75 4.39 4.47 1byhA1 THR 101 HB 0.04 -0.05 0.09 -0.04 4.32 4.36 1byhA1 THR 101 HG23 0.04 0.05 -0.26 -0.04 1.22 1.01 1byhA1 GLN 102 H 0.05 0.16 0.04 -0.55 8.47 8.18 1byhA1 GLN 102 HA 0.10 0.07 0.61 -0.75 4.36 4.39 1byhA1 GLN 102 HB2 0.06 -0.02 0.04 -0.04 2.15 2.19 1byhA1 GLN 102 HB3 0.06 0.07 0.09 -0.04 2.02 2.19 1byhA1 GLN 102 HG2 0.05 0.06 0.03 -0.04 2.40 2.49 1byhA1 GLN 102 HG3 0.06 -0.05 -0.06 -0.04 2.39 2.30 1byhA1 GLN 102 HE21 0.07 0.10 -0.05 -0.04 6.97 7.05 1byhA1 GLN 102 HE22 0.08 -0.12 -0.05 -0.04 7.69 7.56 1byhA1 TRP 103 H 0.25 0.13 0.09 -0.55 7.97 7.90 1byhA1 TRP 103 HA -0.17 0.39 0.57 -0.75 4.62 4.66 1byhA1 TRP 103 HB2 0.01 -0.03 0.20 -0.04 3.23 3.37 1byhA1 TRP 103 HB3 0.02 -0.10 0.22 -0.04 3.23 3.32 1byhA1 TRP 103 HD1 -0.37 0.32 -0.12 -0.04 7.22 7.01 1byhA1 TRP 103 HE1 0.04 0.02 -0.18 -0.04 10.20 10.03 1byhA1 TRP 103 HE3 0.03 -0.02 0.04 -0.04 7.59 7.61 1byhA1 TRP 103 HZ2 -0.86 -0.01 -0.12 -0.04 7.44 6.42 1byhA1 TRP 103 HZ3 -0.01 0.02 0.01 -0.04 7.13 7.11 1byhA1 TRP 103 HH2 -0.34 -0.02 -0.05 -0.04 7.19 6.74 1byhA1 ASP 104 H 0.06 0.38 0.23 -0.55 8.40 8.52 1byhA1 ASP 104 HA -0.06 0.35 0.88 -0.75 4.63 5.05 1byhA1 ASP 104 HB2 0.03 0.08 0.09 -0.04 2.71 2.87 1byhA1 ASP 104 HB3 -0.01 0.08 -0.01 -0.04 2.70 2.72 1byhA1 GLU 105 H -0.00 0.59 0.31 -0.55 8.60 8.96 1byhA1 GLU 105 HA 0.06 0.33 0.73 -0.75 4.29 4.65 1byhA1 GLU 105 HB2 0.49 -0.06 -0.24 -0.04 2.09 2.24 1byhA1 GLU 105 HB3 0.32 -0.15 -0.01 -0.04 1.99 2.11 1byhA1 GLU 105 HG2 0.28 0.04 -0.13 -0.04 2.34 2.50 1byhA1 GLU 105 HG3 0.62 0.24 0.16 -0.04 2.34 3.33 1byhA1 ILE 106 H -0.24 0.13 0.28 -0.55 8.25 7.87 1byhA1 ILE 106 HA 0.04 0.12 0.52 -0.75 4.18 4.11 1byhA1 ILE 106 HB -0.36 0.05 0.26 -0.04 1.89 1.79 1byhA1 ILE 106 HG12 -1.68 -0.01 0.01 -0.04 1.49 -0.24 1byhA1 ILE 106 HG13 -1.46 -0.07 -0.08 -0.04 1.21 -0.45 1byhA1 ILE 106 HG23 -1.02 -0.00 -0.01 -0.04 0.93 -0.15 1byhA1 ILE 106 HD13 -0.43 -0.06 0.08 -0.04 0.88 0.43 1byhA1 ASP 107 H 0.21 0.54 0.32 -0.55 8.40 8.93 1byhA1 ASP 107 HA 0.26 0.13 0.64 -0.75 4.63 4.91 1byhA1 ASP 107 HB2 0.24 0.01 -0.21 -0.04 2.71 2.70 1byhA1 ASP 107 HB3 0.26 0.03 0.09 -0.04 2.70 3.04 1byhA1 ILE 108 H 0.41 0.50 0.32 -0.55 8.25 8.93 1byhA1 ILE 108 HA 0.28 0.17 0.88 -0.75 4.18 4.76 1byhA1 ILE 108 HB 0.47 0.00 0.22 -0.04 1.89 2.54 1byhA1 ILE 108 HG12 0.58 0.04 -0.05 -0.04 1.49 2.02 1byhA1 ILE 108 HG13 0.71 -0.07 -0.32 -0.04 1.21 1.49 1byhA1 ILE 108 HG23 -0.14 -0.01 -0.12 -0.04 0.93 0.61 1byhA1 ILE 108 HD13 0.68 -0.00 -0.19 -0.04 0.88 1.33 1byhA1 GLU 109 H -0.04 0.75 0.38 -0.55 8.60 9.13 1byhA1 GLU 109 HA 0.06 0.31 1.25 -0.75 4.29 5.16 1byhA1 GLU 109 HB2 0.13 -0.01 0.05 -0.04 2.09 2.22 1byhA1 GLU 109 HB3 0.08 -0.00 -0.09 -0.04 1.99 1.94 1byhA1 GLU 109 HG2 0.22 0.03 -0.08 -0.04 2.34 2.46 1byhA1 GLU 109 HG3 0.21 -0.03 -0.55 -0.04 2.34 1.93 1byhA1 PHE 110 H 0.17 0.69 0.34 -0.55 8.34 8.98 1byhA1 PHE 110 HA -0.09 0.23 0.96 -0.75 4.62 4.97 1byhA1 PHE 110 HB2 -0.06 -0.06 0.29 -0.04 3.15 3.27 1byhA1 PHE 110 HB3 -0.09 0.05 0.07 -0.04 3.06 3.05 1byhA1 PHE 110 HD2 -0.03 0.16 0.01 -0.04 7.28 7.38 1byhA1 PHE 110 HE2 -0.19 -0.02 -0.10 -0.04 7.38 7.03 1byhA1 PHE 110 HZ -1.64 -0.01 -0.09 -0.04 7.32 5.54 1byhA1 LEU 111 H -0.09 0.31 0.06 -0.55 8.37 8.11 1byhA1 LEU 111 HA -0.33 0.21 0.93 -0.75 4.35 4.41 1byhA1 LEU 111 HB2 -0.19 0.02 0.22 -0.04 1.64 1.65 1byhA1 LEU 111 HB3 -0.35 0.02 0.13 -0.04 1.64 1.39 1byhA1 LEU 111 HG -0.58 -0.00 -0.04 -0.04 1.64 0.97 1byhA1 LEU 111 HD13 -0.03 -0.03 -0.18 -0.04 0.93 0.65 1byhA1 LEU 111 HD23 -0.39 0.04 -0.01 -0.04 0.89 0.48 1byhA1 GLY 112 H -0.24 0.41 0.06 -0.55 8.43 8.12 1byhA1 GLY 112 HA2 -0.10 0.23 0.27 -0.51 4.01 3.91 1byhA1 GLY 112 HA3 -0.15 0.21 0.24 -0.51 4.01 3.81 1byhA1 LYS 113 H -0.18 0.05 -0.57 -0.55 8.42 7.16 1byhA1 LYS 113 HA -0.09 -0.04 0.44 -0.75 4.32 3.88 1byhA1 LYS 113 HB2 -0.10 -0.03 0.05 -0.04 1.87 1.75 1byhA1 LYS 113 HB3 -0.14 -0.10 0.16 -0.04 1.79 1.68 1byhA1 LYS 113 HG2 -0.24 0.25 0.05 -0.04 1.46 1.49 1byhA1 LYS 113 HG3 -0.20 -0.05 -0.02 -0.04 1.46 1.15 1byhA1 LYS 113 HD2 -0.14 0.02 -0.03 -0.04 1.69 1.50 1byhA1 LYS 113 HD3 -0.10 -0.03 -0.20 -0.04 1.68 1.31 1byhA1 LYS 113 HE2 -0.07 -0.07 -0.13 -0.04 2.99 2.67 1byhA1 LYS 113 HE3 -0.12 -0.00 -0.49 -0.04 2.99 2.34 1byhA1 ASP 114 H -0.11 0.62 0.05 -0.55 8.40 8.42 1byhA1 ASP 114 HA -0.06 0.12 0.74 -0.75 4.63 4.68 1byhA1 ASP 114 HB2 -0.07 0.00 -0.05 -0.04 2.71 2.54 1byhA1 ASP 114 HB3 -0.08 -0.03 0.15 -0.04 2.70 2.70 1byhA1 THR 115 H -0.04 0.20 -0.01 -0.55 8.28 7.88 1byhA1 THR 115 HA 0.03 0.38 0.96 -0.75 4.39 5.00 1byhA1 THR 115 HB 0.00 -0.14 0.13 -0.04 4.32 4.28 1byhA1 THR 115 HG23 -0.02 0.03 -0.31 -0.04 1.22 0.88 1byhA1 THR 116 H -0.05 0.11 -0.20 -0.55 8.28 7.58 1byhA1 THR 116 HA -0.12 0.48 1.03 -0.75 4.39 5.02 1byhA1 THR 116 HB -0.09 0.08 0.20 -0.04 4.32 4.48 1byhA1 THR 116 HG23 -0.02 -0.03 -0.16 -0.04 1.22 0.97 1byhA1 LYS 117 H -0.07 0.25 -0.17 -0.55 8.42 7.88 1byhA1 LYS 117 HA -0.18 0.16 0.95 -0.75 4.32 4.50 1byhA1 LYS 117 HB2 -0.10 -0.01 0.01 -0.04 1.87 1.73 1byhA1 LYS 117 HB3 -0.14 0.07 0.04 -0.04 1.79 1.71 1byhA1 LYS 117 HG2 -0.13 0.04 -0.08 -0.04 1.46 1.25 1byhA1 LYS 117 HG3 -0.11 0.04 -0.46 -0.04 1.46 0.90 1byhA1 LYS 117 HD2 -0.08 -0.08 -0.08 -0.04 1.69 1.41 1byhA1 LYS 117 HD3 -0.09 0.02 -0.06 -0.04 1.68 1.51 1byhA1 LYS 117 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.83 1byhA1 LYS 117 HE3 -0.08 0.02 -0.06 -0.04 2.99 2.83 1byhA1 VAL 118 H -0.27 0.66 0.42 -0.55 8.24 8.50 1byhA1 VAL 118 HA -0.33 0.27 1.00 -0.75 4.13 4.32 1byhA1 VAL 118 HB -0.47 -0.05 -0.02 -0.04 2.12 1.55 1byhA1 VAL 118 HG13 -0.40 -0.00 -0.11 -0.04 0.97 0.42 1byhA1 VAL 118 HG23 -0.27 -0.01 -0.17 -0.04 0.95 0.46 1byhA1 GLN 119 H -0.27 0.61 0.40 -0.55 8.47 8.66 1byhA1 GLN 119 HA -0.30 0.29 0.94 -0.75 4.36 4.54 1byhA1 GLN 119 HB2 -0.02 0.03 -0.06 -0.04 2.15 2.07 1byhA1 GLN 119 HB3 0.01 -0.06 0.18 -0.04 2.02 2.11 1byhA1 GLN 119 HG2 0.04 -0.06 -0.44 -0.04 2.40 1.90 1byhA1 GLN 119 HG3 -0.05 0.04 -0.20 -0.04 2.39 2.14 1byhA1 GLN 119 HE21 0.14 -0.01 -0.13 -0.04 6.97 6.92 1byhA1 GLN 119 HE22 0.13 -0.04 -0.22 -0.04 7.69 7.52 1byhA1 PHE 120 H -0.43 0.83 0.35 -0.55 8.34 8.54 1byhA1 PHE 120 HA -0.28 0.26 0.99 -0.75 4.62 4.84 1byhA1 PHE 120 HB2 -0.78 -0.03 0.25 -0.04 3.15 2.55 1byhA1 PHE 120 HB3 -1.74 0.05 0.04 -0.04 3.06 1.37 1byhA1 PHE 120 HD2 -0.56 0.03 -0.10 -0.04 7.28 6.60 1byhA1 PHE 120 HE2 -0.05 0.01 -0.22 -0.04 7.38 7.08 1byhA1 PHE 120 HZ 0.07 -0.02 -0.17 -0.04 7.32 7.16 1byhA1 ASN 121 H 0.20 0.36 0.14 -0.55 8.53 8.68 1byhA1 ASN 121 HA 0.09 0.25 0.44 -0.75 4.76 4.79 1byhA1 ASN 121 HB2 0.05 -0.01 -0.26 -0.04 2.88 2.61 1byhA1 ASN 121 HB3 0.15 0.01 -0.09 -0.04 2.79 2.83 1byhA1 ASN 121 HD21 -0.39 -0.31 0.07 -0.04 7.03 6.36 1byhA1 ASN 121 HD22 0.07 0.07 -0.07 -0.04 7.74 7.77 1byhA1 TYR 122 H -0.18 0.28 0.14 -0.55 8.29 7.98 1byhA1 TYR 122 HA 0.09 0.05 -0.07 -0.75 4.56 3.87 1byhA1 TYR 122 HB2 -0.13 0.16 0.34 -0.04 3.06 3.39 1byhA1 TYR 122 HB3 0.01 0.01 0.36 -0.04 2.98 3.31 1byhA1 TYR 122 HD2 0.00 -0.02 -0.26 -0.04 7.15 6.83 1byhA1 TYR 122 HE2 -0.20 0.23 -0.02 -0.04 6.85 6.82 1byhA1 TYR 123 H 0.15 0.71 0.29 -0.55 8.29 8.89 1byhA1 TYR 123 HA -0.26 0.36 0.88 -0.75 4.56 4.79 1byhA1 TYR 123 HB2 -0.25 -0.05 0.01 -0.04 3.06 2.73 1byhA1 TYR 123 HB3 -0.92 0.02 -0.31 -0.04 2.98 1.72 1byhA1 TYR 123 HD2 -0.56 0.08 -0.41 -0.04 7.15 6.21 1byhA1 TYR 123 HE2 -0.13 0.02 -0.08 -0.04 6.85 6.62 1byhA1 THR 124 H -0.08 0.82 0.21 -0.55 8.28 8.69 1byhA1 THR 124 HA 0.01 0.03 1.00 -0.75 4.39 4.67 1byhA1 THR 124 HB 0.06 -0.01 0.06 -0.04 4.32 4.40 1byhA1 THR 124 HG23 0.08 -0.05 -0.21 -0.04 1.22 1.00 1byhA1 ASN 125 H -0.03 0.22 -0.08 -0.55 8.53 8.09 1byhA1 ASN 125 HA 0.04 -0.16 0.26 -0.75 4.76 4.15 1byhA1 ASN 125 HB2 0.03 -0.02 -0.12 -0.04 2.88 2.73 1byhA1 ASN 125 HB3 0.01 0.15 -0.18 -0.04 2.79 2.73 1byhA1 ASN 125 HD21 0.03 0.00 0.01 -0.04 7.03 7.04 1byhA1 ASN 125 HD22 0.03 0.03 -0.02 -0.04 7.74 7.74 1byhA1 GLY 126 H -0.30 0.41 -0.08 -0.55 8.43 7.91 1byhA1 GLY 126 HA2 -0.28 -0.06 0.31 -0.51 4.01 3.46 1byhA1 GLY 126 HA3 0.02 0.07 0.27 -0.51 4.01 3.86 1byhA1 VAL 127 H -0.11 0.64 -0.30 -0.55 8.24 7.93 1byhA1 VAL 127 HA -0.18 -0.04 0.74 -0.75 4.13 3.90 1byhA1 VAL 127 HB -0.11 -0.06 0.09 -0.04 2.12 2.00 1byhA1 VAL 127 HG13 -0.04 0.07 0.16 -0.04 0.97 1.11 1byhA1 VAL 127 HG23 -0.15 0.00 0.00 -0.04 0.95 0.77 1byhA1 GLY 128 H -0.42 0.09 0.17 -0.55 8.43 7.73 1byhA1 GLY 128 HA2 -0.80 0.41 0.93 -0.51 4.01 4.04 1byhA1 GLY 128 HA3 -1.98 -0.10 0.41 -0.51 4.01 1.83 1byhA1 GLY 129 H -0.67 0.07 0.16 -0.55 8.43 7.45 1byhA1 GLY 129 HA2 -0.32 -0.03 0.32 -0.51 4.01 3.46 1byhA1 GLY 129 HA3 -0.40 0.12 0.27 -0.51 4.01 3.48 1byhA1 HIS 130 H -0.32 -0.03 0.03 -0.55 8.41 7.54 1byhA1 HIS 130 HA -0.15 0.23 0.67 -0.75 4.63 4.62 1byhA1 HIS 130 HB2 -0.57 -0.19 0.02 -0.04 3.26 2.49 1byhA1 HIS 130 HB3 -0.20 0.01 0.09 -0.04 3.20 3.06 1byhA1 HIS 130 HD2 -0.13 -0.04 -0.08 -0.04 6.97 6.68 1byhA1 HIS 130 HE1 -0.39 0.04 -0.11 -0.04 7.75 7.25 1byhA1 GLU 131 H -0.14 -0.03 -0.08 -0.55 8.60 7.81 1byhA1 GLU 131 HA -0.07 0.27 0.52 -0.75 4.29 4.27 1byhA1 GLU 131 HB2 -0.12 0.02 -0.01 -0.04 2.09 1.95 1byhA1 GLU 131 HB3 -0.09 0.02 -0.18 -0.04 1.99 1.71 1byhA1 GLU 131 HG2 -0.20 0.04 -0.07 -0.04 2.34 2.07 1byhA1 GLU 131 HG3 -0.12 -0.03 -0.05 -0.04 2.34 2.10 1byhA1 LYS 132 H -0.18 0.61 0.36 -0.55 8.42 8.65 1byhA1 LYS 132 HA -0.24 0.13 0.88 -0.75 4.32 4.33 1byhA1 LYS 132 HB2 -0.49 0.08 -0.03 -0.04 1.87 1.38 1byhA1 LYS 132 HB3 -0.49 0.02 0.24 -0.04 1.79 1.52 1byhA1 LYS 132 HG2 -1.62 -0.01 -0.01 -0.04 1.46 -0.22 1byhA1 LYS 132 HG3 -0.70 -0.11 -0.23 -0.04 1.46 0.39 1byhA1 LYS 132 HD2 -0.33 0.01 -0.07 -0.04 1.69 1.26 1byhA1 LYS 132 HD3 -0.33 0.12 -0.16 -0.04 1.68 1.26 1byhA1 LYS 132 HE2 -0.29 -0.01 0.02 -0.04 2.99 2.67 1byhA1 LYS 132 HE3 -0.11 -0.02 0.04 -0.04 2.99 2.85 1byhA1 VAL 133 H -0.21 0.20 0.17 -0.55 8.24 7.85 1byhA1 VAL 133 HA -0.34 0.31 1.16 -0.75 4.13 4.51 1byhA1 VAL 133 HB -0.14 -0.04 0.20 -0.04 2.12 2.10 1byhA1 VAL 133 HG13 -0.15 -0.00 -0.11 -0.04 0.97 0.67 1byhA1 VAL 133 HG23 -0.09 -0.01 -0.04 -0.04 0.95 0.76 1byhA1 ILE 134 H -0.60 0.40 0.30 -0.55 8.25 7.81 1byhA1 ILE 134 HA -0.24 0.19 0.96 -0.75 4.18 4.33 1byhA1 ILE 134 HB -0.17 0.05 0.05 -0.04 1.89 1.78 1byhA1 ILE 134 HG12 -0.72 -0.02 -0.10 -0.04 1.49 0.61 1byhA1 ILE 134 HG13 -0.65 -0.05 0.01 -0.04 1.21 0.47 1byhA1 ILE 134 HG23 -0.36 0.02 -0.09 -0.04 0.93 0.46 1byhA1 ILE 134 HD13 -0.06 -0.01 -0.43 -0.04 0.88 0.34 1byhA1 SER 135 H -0.14 0.21 0.16 -0.55 8.46 8.15 1byhA1 SER 135 HA -0.16 0.20 0.96 -0.75 4.49 4.73 1byhA1 SER 135 HB2 -0.10 -0.05 0.05 -0.04 3.95 3.81 1byhA1 SER 135 HB3 -0.09 -0.04 0.12 -0.04 3.93 3.88 1byhA1 LEU 136 H -0.26 0.35 0.10 -0.55 8.37 8.01 1byhA1 LEU 136 HA -0.20 0.11 0.71 -0.75 4.35 4.22 1byhA1 LEU 136 HB2 -1.79 -0.04 -0.10 -0.04 1.64 -0.33 1byhA1 LEU 136 HB3 -0.35 -0.00 -0.02 -0.04 1.64 1.23 1byhA1 LEU 136 HG -0.28 -0.02 -0.26 -0.04 1.64 1.04 1byhA1 LEU 136 HD13 -0.56 0.04 -0.18 -0.04 0.93 0.19 1byhA1 LEU 136 HD23 0.09 0.00 -0.15 -0.04 0.89 0.79 1byhA1 GLY 137 H -0.07 0.13 0.05 -0.55 8.43 7.99 1byhA1 GLY 137 HA2 -0.08 0.14 0.37 -0.51 4.01 3.93 1byhA1 GLY 137 HA3 0.02 -0.01 0.38 -0.51 4.01 3.88 1byhA1 PHE 138 H -0.45 0.50 -0.38 -0.55 8.34 7.46 1byhA1 PHE 138 HA 0.01 0.12 0.69 -0.75 4.62 4.68 1byhA1 PHE 138 HB2 0.01 0.00 -0.04 -0.04 3.15 3.08 1byhA1 PHE 138 HB3 0.01 0.06 -0.26 -0.04 3.06 2.83 1byhA1 PHE 138 HD2 -0.09 0.02 -0.66 -0.04 7.28 6.52 1byhA1 PHE 138 HE2 -0.05 0.01 -0.12 -0.04 7.38 7.18 1byhA1 PHE 138 HZ -0.01 -0.02 -0.09 -0.04 7.32 7.15 1byhA1 ASP 139 H 0.24 0.19 0.11 -0.55 8.40 8.40 1byhA1 ASP 139 HA 0.06 0.28 0.76 -0.75 4.63 4.98 1byhA1 ASP 139 HB2 0.07 0.04 0.09 -0.04 2.71 2.86 1byhA1 ASP 139 HB3 0.09 -0.08 0.18 -0.04 2.70 2.85 1byhA1 ALA 140 H 0.13 0.81 0.30 -0.55 8.40 9.10 1byhA1 ALA 140 HA 0.41 0.05 0.52 -0.75 4.34 4.57 1byhA1 ALA 140 HB3 0.12 -0.00 0.07 -0.04 1.41 1.56 1byhA1 SER 141 H 0.04 -0.01 -0.35 -0.55 8.46 7.59 1byhA1 SER 141 HA -0.12 0.29 0.86 -0.75 4.49 4.76 1byhA1 SER 141 HB2 -0.06 -0.01 0.08 -0.04 3.95 3.92 1byhA1 SER 141 HB3 -0.10 0.28 -0.08 -0.04 3.93 4.00 1byhA1 LYS 142 H 0.05 0.32 -0.24 -0.55 8.42 8.00 1byhA1 LYS 142 HA -0.04 0.14 0.53 -0.75 4.32 4.20 1byhA1 LYS 142 HB2 0.00 -0.01 0.15 -0.04 1.87 1.97 1byhA1 LYS 142 HB3 0.02 -0.07 0.06 -0.04 1.79 1.76 1byhA1 LYS 142 HG2 0.06 -0.07 0.05 -0.04 1.46 1.46 1byhA1 LYS 142 HG3 0.11 0.07 0.17 -0.04 1.46 1.77 1byhA1 LYS 142 HD2 0.18 0.09 -0.15 -0.04 1.69 1.77 1byhA1 LYS 142 HD3 0.03 -0.05 -0.22 -0.04 1.68 1.40 1byhA1 LYS 142 HE2 0.12 -0.08 0.03 -0.04 2.99 3.02 1byhA1 LYS 142 HE3 0.22 0.02 -0.01 -0.04 2.99 3.19 1byhA1 GLY 143 H -0.10 0.31 -0.45 -0.55 8.43 7.64 1byhA1 GLY 143 HA2 -0.32 0.04 0.35 -0.51 4.01 3.57 1byhA1 GLY 143 HA3 -0.19 0.03 0.19 -0.51 4.01 3.54 1byhA1 PHE 144 H -0.24 0.13 0.08 -0.55 8.34 7.75 1byhA1 PHE 144 HA -0.06 0.22 0.64 -0.75 4.62 4.66 1byhA1 PHE 144 HB2 -0.08 -0.01 0.13 -0.04 3.15 3.15 1byhA1 PHE 144 HB3 -0.06 -0.04 -0.03 -0.04 3.06 2.89 1byhA1 PHE 144 HD2 -0.05 -0.02 -0.21 -0.04 7.28 6.95 1byhA1 PHE 144 HE2 -0.08 0.02 -0.22 -0.04 7.38 7.06 1byhA1 PHE 144 HZ -0.06 -0.01 -0.18 -0.04 7.32 7.03 1byhA1 HIS 145 H 0.11 0.49 0.31 -0.55 8.41 8.78 1byhA1 HIS 145 HA -0.14 0.07 0.50 -0.75 4.63 4.31 1byhA1 HIS 145 HB2 -0.29 0.07 0.05 -0.04 3.26 3.06 1byhA1 HIS 145 HB3 -0.41 -0.04 0.08 -0.04 3.20 2.78 1byhA1 HIS 145 HD2 -0.08 0.29 -0.22 -0.04 6.97 6.91 1byhA1 HIS 145 HE1 -0.61 -0.02 -0.10 -0.04 7.75 6.98 1byhA1 THR 146 H -0.10 0.11 0.18 -0.55 8.28 7.93 1byhA1 THR 146 HA -0.16 0.50 1.25 -0.75 4.39 5.23 1byhA1 THR 146 HB 0.06 -0.13 0.09 -0.04 4.32 4.30 1byhA1 THR 146 HG23 0.08 0.03 -0.14 -0.04 1.22 1.15 1byhA1 TYR 147 H 0.06 0.67 0.41 -0.55 8.29 8.87 1byhA1 TYR 147 HA 0.29 0.25 0.99 -0.75 4.56 5.33 1byhA1 TYR 147 HB2 0.22 -0.03 0.17 -0.04 3.06 3.38 1byhA1 TYR 147 HB3 0.37 0.02 0.06 -0.04 2.98 3.39 1byhA1 TYR 147 HD2 0.30 0.01 -0.01 -0.04 7.15 7.41 1byhA1 TYR 147 HE2 0.29 0.11 0.01 -0.04 6.85 7.23 1byhA1 ALA 148 H 0.38 0.50 0.37 -0.55 8.40 9.10 1byhA1 ALA 148 HA 0.16 0.55 1.39 -0.75 4.34 5.68 1byhA1 ALA 148 HB3 0.20 -0.05 -0.02 -0.04 1.41 1.50 1byhA1 PHE 149 H -0.11 0.54 0.38 -0.55 8.34 8.60 1byhA1 PHE 149 HA -0.11 0.19 0.40 -0.75 4.62 4.36 1byhA1 PHE 149 HB2 -0.85 0.09 0.14 -0.04 3.15 2.50 1byhA1 PHE 149 HB3 -0.62 0.00 0.22 -0.04 3.06 2.62 1byhA1 PHE 149 HD2 0.14 -0.01 -0.17 -0.04 7.28 7.20 1byhA1 PHE 149 HE2 -0.13 0.05 -0.11 -0.04 7.38 7.15 1byhA1 PHE 149 HZ -0.44 0.00 -0.15 -0.04 7.32 6.69 1byhA1 ASP 150 H 0.21 0.36 0.10 -0.55 8.40 8.51 1byhA1 ASP 150 HA 0.27 0.26 0.91 -0.75 4.63 5.31 1byhA1 ASP 150 HB2 0.31 -0.02 0.04 -0.04 2.71 3.00 1byhA1 ASP 150 HB3 0.33 -0.12 0.20 -0.04 2.70 3.07 1byhA1 TRP 151 H 0.65 0.47 0.12 -0.55 7.97 8.66 1byhA1 TRP 151 HA -0.01 0.05 0.86 -0.75 4.62 4.76 1byhA1 TRP 151 HB2 0.32 -0.05 0.09 -0.04 3.23 3.55 1byhA1 TRP 151 HB3 0.47 0.03 0.22 -0.04 3.23 3.91 1byhA1 TRP 151 HD1 0.00 0.07 0.02 -0.04 7.22 7.27 1byhA1 TRP 151 HE1 0.23 0.40 -0.10 -0.04 10.20 10.69 1byhA1 TRP 151 HE3 0.38 0.13 -0.15 -0.04 7.59 7.91 1byhA1 TRP 151 HZ2 -0.06 -0.13 -0.84 -0.04 7.44 6.37 1byhA1 TRP 151 HZ3 0.12 0.18 0.04 -0.04 7.13 7.42 1byhA1 TRP 151 HH2 -0.07 0.32 -0.37 -0.04 7.19 7.03 1byhA1 GLN 152 H 0.02 0.50 0.37 -0.55 8.47 8.81 1byhA1 GLN 152 HA -0.52 0.12 0.81 -0.75 4.36 4.02 1byhA1 GLN 152 HB2 -1.18 0.15 0.12 -0.04 2.15 1.20 1byhA1 GLN 152 HB3 -0.69 -0.08 0.17 -0.04 2.02 1.38 1byhA1 GLN 152 HG2 -0.23 -0.02 -0.36 -0.04 2.40 1.76 1byhA1 GLN 152 HG3 -0.48 -0.03 -0.06 -0.04 2.39 1.77 1byhA1 GLN 152 HE21 -0.05 -0.00 -0.10 -0.04 6.97 6.79 1byhA1 GLN 152 HE22 0.03 -0.05 -0.14 -0.04 7.69 7.49 1byhA1 PRO 153 HA -0.36 0.19 0.62 -0.51 4.44 4.38 1byhA1 PRO 153 HB2 -0.25 0.00 0.03 -0.04 2.28 2.02 1byhA1 PRO 153 HB3 -0.21 0.05 0.10 -0.04 2.02 1.92 1byhA1 PRO 153 HG2 -0.37 0.03 0.08 -0.04 2.03 1.73 1byhA1 PRO 153 HG3 -1.08 0.05 0.06 -0.04 2.03 1.02 1byhA1 PRO 153 HD2 -0.51 0.06 0.22 -0.04 3.68 3.41 1byhA1 PRO 153 HD3 -0.96 0.11 0.18 -0.04 3.65 2.94 1byhA1 GLY 154 H -0.39 0.02 -0.13 -0.55 8.43 7.38 1byhA1 GLY 154 HA2 -0.05 0.18 0.61 -0.51 4.01 4.24 1byhA1 GLY 154 HA3 -0.04 -0.03 0.26 -0.51 4.01 3.68 1byhA1 TYR 155 H -0.45 0.15 -0.03 -0.55 8.29 7.41 1byhA1 TYR 155 HA -0.07 0.36 0.79 -0.75 4.56 4.88 1byhA1 TYR 155 HB2 -0.04 0.04 0.04 -0.04 3.06 3.06 1byhA1 TYR 155 HB3 -0.03 0.02 -0.18 -0.04 2.98 2.75 1byhA1 TYR 155 HD2 -0.03 0.01 -0.35 -0.04 7.15 6.75 1byhA1 TYR 155 HE2 0.01 -0.00 -0.08 -0.04 6.85 6.73 1byhA1 ILE 156 H 0.02 0.41 0.34 -0.55 8.25 8.46 1byhA1 ILE 156 HA -0.07 0.31 0.94 -0.75 4.18 4.61 1byhA1 ILE 156 HB -0.52 -0.08 0.10 -0.04 1.89 1.35 1byhA1 ILE 156 HG12 -0.26 0.01 0.04 -0.04 1.49 1.25 1byhA1 ILE 156 HG13 -0.20 -0.03 -0.30 -0.04 1.21 0.64 1byhA1 ILE 156 HG23 -1.12 0.02 -0.11 -0.04 0.93 -0.33 1byhA1 ILE 156 HD13 -0.70 -0.00 -0.02 -0.04 0.88 0.11 1byhA1 LYS 157 H 0.02 0.45 0.31 -0.55 8.42 8.64 1byhA1 LYS 157 HA -0.02 0.33 1.06 -0.75 4.32 4.94 1byhA1 LYS 157 HB2 0.25 -0.01 0.17 -0.04 1.87 2.24 1byhA1 LYS 157 HB3 -0.11 -0.02 0.05 -0.04 1.79 1.67 1byhA1 LYS 157 HG2 -0.08 0.03 0.07 -0.04 1.46 1.44 1byhA1 LYS 157 HG3 0.06 -0.02 -0.22 -0.04 1.46 1.25 1byhA1 LYS 157 HD2 0.13 -0.00 -0.05 -0.04 1.69 1.73 1byhA1 LYS 157 HD3 0.10 -0.01 -0.03 -0.04 1.68 1.69 1byhA1 LYS 157 HE2 -0.27 0.01 -0.05 -0.04 2.99 2.64 1byhA1 LYS 157 HE3 -1.08 0.01 -0.08 -0.04 2.99 1.80 1byhA1 TRP 158 H 0.07 0.45 0.39 -0.55 7.97 8.34 1byhA1 TRP 158 HA -0.00 0.24 1.07 -0.75 4.62 5.17 1byhA1 TRP 158 HB2 -0.57 -0.09 0.11 -0.04 3.23 2.63 1byhA1 TRP 158 HB3 -0.66 0.02 -0.08 -0.04 3.23 2.47 1byhA1 TRP 158 HD1 -0.22 0.03 0.01 -0.04 7.22 7.00 1byhA1 TRP 158 HE1 -0.12 0.07 -0.02 -0.04 10.20 10.08 1byhA1 TRP 158 HE3 -0.09 0.30 -0.34 -0.04 7.59 7.41 1byhA1 TRP 158 HZ2 -0.06 0.07 -0.00 -0.04 7.44 7.40 1byhA1 TRP 158 HZ3 -0.10 -0.02 -0.43 -0.04 7.13 6.53 1byhA1 TRP 158 HH2 0.01 -0.00 -0.17 -0.04 7.19 6.99 1byhA1 TYR 159 H 0.41 0.78 0.32 -0.55 8.29 9.25 1byhA1 TYR 159 HA 0.24 0.33 0.87 -0.75 4.56 5.25 1byhA1 TYR 159 HB2 0.18 -0.06 0.01 -0.04 3.06 3.15 1byhA1 TYR 159 HB3 0.16 -0.10 -0.33 -0.04 2.98 2.67 1byhA1 TYR 159 HD2 0.12 -0.00 -0.53 -0.04 7.15 6.69 1byhA1 TYR 159 HE2 0.08 0.01 -0.15 -0.04 6.85 6.75 1byhA1 VAL 160 H 0.32 0.74 0.33 -0.55 8.24 9.08 1byhA1 VAL 160 HA 0.32 0.27 1.19 -0.75 4.13 5.16 1byhA1 VAL 160 HB 0.31 0.02 0.16 -0.04 2.12 2.57 1byhA1 VAL 160 HG13 0.43 0.00 -0.03 -0.04 0.97 1.33 1byhA1 VAL 160 HG23 0.51 -0.00 -0.11 -0.04 0.95 1.30 1byhA1 ASP 161 H 0.07 0.84 0.31 -0.55 8.40 9.07 1byhA1 ASP 161 HA 0.07 -0.01 0.33 -0.75 4.63 4.27 1byhA1 ASP 161 HB2 0.15 0.06 -0.34 -0.04 2.71 2.53 1byhA1 ASP 161 HB3 0.09 0.05 0.20 -0.04 2.70 2.99 1byhA1 GLY 162 H 0.17 0.06 -0.40 -0.55 8.43 7.71 1byhA1 GLY 162 HA2 0.09 -0.03 0.10 -0.51 4.01 3.66 1byhA1 GLY 162 HA3 0.08 0.13 0.50 -0.51 4.01 4.21 1byhA1 VAL 163 H 0.26 0.32 -0.37 -0.55 8.24 7.90 1byhA1 VAL 163 HA 0.22 0.15 0.98 -0.75 4.13 4.72 1byhA1 VAL 163 HB 0.19 0.03 0.10 -0.04 2.12 2.40 1byhA1 VAL 163 HG13 0.13 0.03 -0.02 -0.04 0.97 1.06 1byhA1 VAL 163 HG23 0.14 0.03 -0.24 -0.04 0.95 0.83 1byhA1 LEU 164 H 0.25 0.20 0.09 -0.55 8.37 8.36 1byhA1 LEU 164 HA -0.21 0.06 0.74 -0.75 4.35 4.19 1byhA1 LEU 164 HB2 0.20 0.00 0.11 -0.04 1.64 1.91 1byhA1 LEU 164 HB3 0.06 0.03 0.15 -0.04 1.64 1.84 1byhA1 LEU 164 HG -0.07 -0.01 -0.02 -0.04 1.64 1.50 1byhA1 LEU 164 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 1byhA1 LEU 164 HD23 -0.56 -0.02 0.02 -0.04 0.89 0.29 1byhA1 LYS 165 H 0.07 0.63 0.66 -0.55 8.42 9.23 1byhA1 LYS 165 HA 0.17 0.16 0.90 -0.75 4.32 4.79 1byhA1 LYS 165 HB2 0.35 -0.01 0.10 -0.04 1.87 2.27 1byhA1 LYS 165 HB3 0.64 -0.02 -0.12 -0.04 1.79 2.25 1byhA1 LYS 165 HG2 0.24 -0.05 -0.04 -0.04 1.46 1.57 1byhA1 LYS 165 HG3 0.15 0.00 0.10 -0.04 1.46 1.66 1byhA1 LYS 165 HD2 0.16 0.07 -0.29 -0.04 1.69 1.60 1byhA1 LYS 165 HD3 0.22 -0.03 -0.00 -0.04 1.68 1.83 1byhA1 LYS 165 HE2 0.10 -0.04 0.03 -0.04 2.99 3.04 1byhA1 LYS 165 HE3 0.08 0.02 0.05 -0.04 2.99 3.10 1byhA1 HIS 166 H 0.22 0.26 0.32 -0.55 8.41 8.67 1byhA1 HIS 166 HA 0.16 0.11 0.46 -0.75 4.63 4.60 1byhA1 HIS 166 HB2 0.35 0.08 -0.21 -0.04 3.26 3.45 1byhA1 HIS 166 HB3 0.04 -0.08 -0.05 -0.04 3.20 3.06 1byhA1 HIS 166 HD2 0.08 -0.01 0.14 -0.04 6.97 7.13 1byhA1 HIS 166 HE1 0.06 0.05 -0.02 -0.04 7.75 7.79 1byhA1 THR 167 H -0.11 0.29 0.22 -0.55 8.28 8.12 1byhA1 THR 167 HA 0.10 0.37 1.16 -0.75 4.39 5.27 1byhA1 THR 167 HB -0.03 -0.01 -0.01 -0.04 4.32 4.22 1byhA1 THR 167 HG23 -0.04 0.03 -0.04 -0.04 1.22 1.13 1byhA1 ALA 168 H 0.05 0.59 0.42 -0.55 8.40 8.91 1byhA1 ALA 168 HA 0.01 0.10 0.76 -0.75 4.34 4.45 1byhA1 ALA 168 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 1byhA1 THR 169 H 0.03 0.08 0.18 -0.55 8.28 8.02 1byhA1 THR 169 HA 0.04 0.32 0.97 -0.75 4.39 4.97 1byhA1 THR 169 HB 0.04 0.03 0.07 -0.04 4.32 4.41 1byhA1 THR 169 HG23 0.02 0.00 -0.25 -0.04 1.22 0.95 1byhA1 ALA 170 H 0.05 0.15 0.16 -0.55 8.40 8.22 1byhA1 ALA 170 HA 0.04 0.17 0.93 -0.75 4.34 4.73 1byhA1 ALA 170 HB3 0.07 0.00 0.04 -0.04 1.41 1.49 1byhA1 ASN 171 H 0.06 0.13 0.11 -0.55 8.53 8.27 1byhA1 ASN 171 HA 0.07 0.01 0.32 -0.75 4.76 4.40 1byhA1 ASN 171 HB2 0.09 0.03 0.01 -0.04 2.88 2.96 1byhA1 ASN 171 HB3 0.07 -0.03 0.05 -0.04 2.79 2.84 1byhA1 ASN 171 HD21 0.16 0.02 -0.02 -0.04 7.03 7.15 1byhA1 ASN 171 HD22 0.09 0.00 0.01 -0.04 7.74 7.80 1byhA1 ILE 172 H 0.05 0.12 -0.08 -0.55 8.25 7.79 1byhA1 ILE 172 HA -0.16 0.09 0.29 -0.75 4.18 3.64 1byhA1 ILE 172 HB 0.04 0.10 -0.14 -0.04 1.89 1.86 1byhA1 ILE 172 HG12 -0.04 -0.07 -0.70 -0.04 1.49 0.64 1byhA1 ILE 172 HG13 -0.06 0.01 -0.65 -0.04 1.21 0.47 1byhA1 ILE 172 HG23 0.15 -0.01 -0.27 -0.04 0.93 0.75 1byhA1 ILE 172 HD13 -0.39 -0.03 -0.42 -0.04 0.88 -0.01 1byhA1 PRO 173 HA 0.15 -0.05 0.38 -0.51 4.44 4.40 1byhA1 PRO 173 HB2 -0.34 0.03 -0.08 -0.04 2.28 1.84 1byhA1 PRO 173 HB3 -0.04 -0.07 0.08 -0.04 2.02 1.96 1byhA1 PRO 173 HG2 -0.23 0.07 -0.05 -0.04 2.03 1.78 1byhA1 PRO 173 HG3 0.09 0.10 -0.11 -0.04 2.03 2.08 1byhA1 PRO 173 HD2 -0.29 0.07 0.09 -0.04 3.68 3.51 1byhA1 PRO 173 HD3 -0.22 0.13 0.14 -0.04 3.65 3.66 1byhA1 SER 174 H 0.21 -0.05 0.13 -0.55 8.46 8.21 1byhA1 SER 174 HA 0.15 0.23 0.78 -0.75 4.49 4.90 1byhA1 SER 174 HB2 0.07 -0.03 0.10 -0.04 3.95 4.04 1byhA1 SER 174 HB3 0.20 0.15 -0.14 -0.04 3.93 4.10 1byhA1 THR 175 H 0.21 -0.04 0.07 -0.55 8.28 7.97 1byhA1 THR 175 HA 0.03 0.22 0.85 -0.75 4.39 4.74 1byhA1 THR 175 HB 0.07 0.01 0.03 -0.04 4.32 4.39 1byhA1 THR 175 HG23 0.03 0.03 0.03 -0.04 1.22 1.27 1byhA1 PRO 176 HA 0.28 0.23 0.51 -0.51 4.44 4.95 1byhA1 PRO 176 HB2 -0.05 -0.01 -0.11 -0.04 2.28 2.07 1byhA1 PRO 176 HB3 -0.04 -0.06 -0.39 -0.04 2.02 1.48 1byhA1 PRO 176 HG2 -0.09 0.01 -0.01 -0.04 2.03 1.90 1byhA1 PRO 176 HG3 -0.18 0.01 -0.09 -0.04 2.03 1.74 1byhA1 PRO 176 HD2 -0.02 0.08 0.17 -0.04 3.68 3.86 1byhA1 PRO 176 HD3 -0.08 0.29 0.11 -0.04 3.65 3.93 1byhA1 GLY 177 H 0.24 0.45 0.27 -0.55 8.43 8.84 1byhA1 GLY 177 HA2 -0.05 0.20 0.85 -0.51 4.01 4.50 1byhA1 GLY 177 HA3 0.01 -0.01 0.10 -0.51 4.01 3.61 1byhA1 LYS 178 H -0.07 0.60 0.35 -0.55 8.42 8.75 1byhA1 LYS 178 HA 0.02 0.27 0.76 -0.75 4.32 4.61 1byhA1 LYS 178 HB2 -0.03 -0.12 -0.12 -0.04 1.87 1.56 1byhA1 LYS 178 HB3 -0.04 0.08 0.15 -0.04 1.79 1.94 1byhA1 LYS 178 HG2 -0.19 0.08 0.15 -0.04 1.46 1.47 1byhA1 LYS 178 HG3 -0.02 -0.08 -0.02 -0.04 1.46 1.30 1byhA1 LYS 178 HD2 -0.08 0.31 -0.04 -0.04 1.69 1.83 1byhA1 LYS 178 HD3 -0.11 -0.12 -0.14 -0.04 1.68 1.26 1byhA1 LYS 178 HE2 -0.04 0.19 -0.05 -0.04 2.99 3.04 1byhA1 LYS 178 HE3 0.03 -0.13 -0.04 -0.04 2.99 2.81 1byhA1 ILE 179 H 0.06 0.17 0.30 -0.55 8.25 8.23 1byhA1 ILE 179 HA -0.12 0.36 0.89 -0.75 4.18 4.55 1byhA1 ILE 179 HB 0.16 -0.06 0.17 -0.04 1.89 2.11 1byhA1 ILE 179 HG12 0.32 0.05 -0.02 -0.04 1.49 1.79 1byhA1 ILE 179 HG13 0.24 -0.01 0.01 -0.04 1.21 1.41 1byhA1 ILE 179 HG23 0.15 0.01 -0.06 -0.04 0.93 0.99 1byhA1 ILE 179 HD13 -0.06 -0.00 -0.07 -0.04 0.88 0.71 1byhA1 MET 180 H -0.46 0.58 0.33 -0.55 8.47 8.38 1byhA1 MET 180 HA -0.11 0.39 0.99 -0.75 4.52 5.03 1byhA1 MET 180 HB2 -1.46 -0.03 -0.10 -0.04 2.15 0.51 1byhA1 MET 180 HB3 -0.66 -0.01 -0.11 -0.04 2.03 1.21 1byhA1 MET 180 HG2 -0.14 0.06 -0.04 -0.04 2.63 2.47 1byhA1 MET 180 HG3 -0.18 -0.07 -0.92 -0.04 2.56 1.36 1byhA1 MET 180 HE3 -0.04 -0.01 -0.16 -0.04 2.10 1.86 1byhA1 MET 181 H -0.07 0.56 0.38 -0.55 8.47 8.80 1byhA1 MET 181 HA 0.16 0.31 0.94 -0.75 4.52 5.17 1byhA1 MET 181 HB2 -0.26 -0.08 0.11 -0.04 2.15 1.88 1byhA1 MET 181 HB3 -0.63 0.06 0.10 -0.04 2.03 1.51 1byhA1 MET 181 HG2 -0.20 0.05 0.06 -0.04 2.63 2.50 1byhA1 MET 181 HG3 0.27 -0.03 -0.25 -0.04 2.56 2.51 1byhA1 MET 181 HE3 0.00 -0.02 -0.20 -0.04 2.10 1.84 1byhA1 ASN 182 H 0.35 0.42 0.32 -0.55 8.53 9.07 1byhA1 ASN 182 HA 0.15 0.17 0.39 -0.75 4.76 4.70 1byhA1 ASN 182 HB2 0.28 0.04 0.17 -0.04 2.88 3.33 1byhA1 ASN 182 HB3 -0.07 0.09 0.22 -0.04 2.79 2.98 1byhA1 ASN 182 HD21 0.65 -0.02 -0.19 -0.04 7.03 7.43 1byhA1 ASN 182 HD22 0.20 0.01 -0.16 -0.04 7.74 7.74 1byhA1 LEU 183 H 0.41 0.54 0.30 -0.55 8.37 9.07 1byhA1 LEU 183 HA 0.11 0.40 0.89 -0.75 4.35 5.00 1byhA1 LEU 183 HB2 0.15 0.00 -0.01 -0.04 1.64 1.74 1byhA1 LEU 183 HB3 0.19 -0.03 0.07 -0.04 1.64 1.83 1byhA1 LEU 183 HG 0.02 -0.03 -0.30 -0.04 1.64 1.29 1byhA1 LEU 183 HD13 -0.08 0.01 -0.11 -0.04 0.93 0.71 1byhA1 LEU 183 HD23 0.02 -0.04 -0.39 -0.04 0.89 0.44 1byhA1 TRP 184 H -0.27 0.52 0.31 -0.55 7.97 7.98 1byhA1 TRP 184 HA -0.02 0.09 0.71 -0.75 4.62 4.64 1byhA1 TRP 184 HB2 -0.04 0.02 0.06 -0.04 3.23 3.23 1byhA1 TRP 184 HB3 0.28 0.02 -0.17 -0.04 3.23 3.32 1byhA1 TRP 184 HD1 0.51 -0.04 -0.31 -0.04 7.22 7.34 1byhA1 TRP 184 HE1 0.13 0.01 -0.20 -0.04 10.20 10.09 1byhA1 TRP 184 HE3 -0.28 0.35 -0.46 -0.04 7.59 7.16 1byhA1 TRP 184 HZ2 -0.13 0.00 -0.16 -0.04 7.44 7.11 1byhA1 TRP 184 HZ3 -0.28 0.10 -0.14 -0.04 7.13 6.77 1byhA1 TRP 184 HH2 -0.03 -0.03 -0.15 -0.04 7.19 6.94 1byhA1 ASN 185 H 0.06 0.17 0.15 -0.55 8.53 8.36 1byhA1 ASN 185 HA -0.45 0.29 0.94 -0.75 4.76 4.78 1byhA1 ASN 185 HB2 -0.73 0.08 0.05 -0.04 2.88 2.25 1byhA1 ASN 185 HB3 -0.87 0.01 -0.09 -0.04 2.79 1.81 1byhA1 ASN 185 HD21 -0.03 0.31 -0.43 -0.04 7.03 6.83 1byhA1 ASN 185 HD22 -0.11 0.07 -0.43 -0.04 7.74 7.23 1byhA1 GLY 186 H -0.16 0.50 0.29 -0.55 8.43 8.52 1byhA1 GLY 186 HA2 0.26 0.37 0.96 -0.51 4.01 5.10 1byhA1 GLY 186 HA3 0.19 -0.02 0.26 -0.51 4.01 3.93 1byhA1 THR 187 H 0.12 0.37 0.20 -0.55 8.28 8.42 1byhA1 THR 187 HA 0.05 0.17 0.83 -0.75 4.39 4.69 1byhA1 THR 187 HB 0.05 0.02 -0.16 -0.04 4.32 4.19 1byhA1 THR 187 HG23 0.04 0.01 -0.01 -0.04 1.22 1.23 1byhA1 GLY 188 H 0.05 0.20 0.01 -0.55 8.43 8.14 1byhA1 GLY 188 HA2 0.05 0.06 0.39 -0.51 4.01 4.00 1byhA1 GLY 188 HA3 0.06 0.22 0.71 -0.51 4.01 4.49 1byhA1 VAL 189 H 0.13 0.39 -0.34 -0.55 8.24 7.86 1byhA1 VAL 189 HA 0.15 0.07 0.38 -0.75 4.13 3.98 1byhA1 VAL 189 HB 0.49 -0.08 0.14 -0.04 2.12 2.64 1byhA1 VAL 189 HG13 0.23 0.05 0.03 -0.04 0.97 1.24 1byhA1 VAL 189 HG23 0.21 0.04 -0.13 -0.04 0.95 1.04 1byhA1 ASP 190 H 0.06 0.60 -0.18 -0.55 8.40 8.34 1byhA1 ASP 190 HA 0.01 0.26 0.03 -0.75 4.63 4.17 1byhA1 ASP 190 HB2 0.03 0.03 -0.05 -0.04 2.71 2.68 1byhA1 ASP 190 HB3 0.01 0.02 -0.22 -0.04 2.70 2.47 1byhA1 ASP 191 H 0.07 0.09 -0.29 -0.55 8.40 7.71 1byhA1 ASP 191 HA 0.05 0.13 0.53 -0.75 4.63 4.59 1byhA1 ASP 191 HB2 0.08 0.06 -0.08 -0.04 2.71 2.73 1byhA1 ASP 191 HB3 0.05 0.04 0.05 -0.04 2.70 2.80 1byhA1 TRP 192 H 0.27 0.15 -0.11 -0.55 7.97 7.73 1byhA1 TRP 192 HA -0.03 0.17 0.55 -0.75 4.62 4.56 1byhA1 TRP 192 HB2 -0.01 -0.01 -0.01 -0.04 3.23 3.15 1byhA1 TRP 192 HB3 -0.01 -0.03 0.10 -0.04 3.23 3.25 1byhA1 TRP 192 HD1 -0.05 0.04 -0.00 -0.04 7.22 7.17 1byhA1 TRP 192 HE1 -0.05 -0.00 -0.10 -0.04 10.20 10.01 1byhA1 TRP 192 HE3 0.05 -0.04 -0.05 -0.04 7.59 7.50 1byhA1 TRP 192 HZ2 0.01 -0.01 -0.13 -0.04 7.44 7.27 1byhA1 TRP 192 HZ3 0.26 -0.01 -0.11 -0.04 7.13 7.24 1byhA1 TRP 192 HH2 0.18 -0.00 -0.13 -0.04 7.19 7.19 1byhA1 LEU 193 H -0.01 0.47 0.08 -0.55 8.37 8.37 1byhA1 LEU 193 HA -0.55 0.17 0.85 -0.75 4.35 4.07 1byhA1 LEU 193 HB2 -0.28 0.01 0.02 -0.04 1.64 1.35 1byhA1 LEU 193 HB3 -0.31 0.03 -0.14 -0.04 1.64 1.18 1byhA1 LEU 193 HG -0.70 0.02 -0.27 -0.04 1.64 0.64 1byhA1 LEU 193 HD13 -1.81 -0.00 -0.16 -0.04 0.93 -1.08 1byhA1 LEU 193 HD23 -0.69 -0.01 -0.23 -0.04 0.89 -0.07 1byhA1 GLY 194 H -0.06 0.08 -0.31 -0.55 8.43 7.59 1byhA1 GLY 194 HA2 -0.04 0.26 0.36 -0.51 4.01 4.07 1byhA1 GLY 194 HA3 -0.09 0.10 0.81 -0.51 4.01 4.32 1byhA1 SER 195 H -0.04 0.18 0.08 -0.55 8.46 8.14 1byhA1 SER 195 HA -0.01 0.12 0.71 -0.75 4.49 4.56 1byhA1 SER 195 HB2 -0.03 0.01 0.02 -0.04 3.95 3.91 1byhA1 SER 195 HB3 -0.01 0.08 -0.00 -0.04 3.93 3.96 1byhA1 TYR 196 H 0.05 0.23 0.10 -0.55 8.29 8.12 1byhA1 TYR 196 HA -0.16 0.26 0.53 -0.75 4.56 4.43 1byhA1 TYR 196 HB2 -0.21 0.16 0.17 -0.04 3.06 3.15 1byhA1 TYR 196 HB3 -0.19 0.01 0.17 -0.04 2.98 2.93 1byhA1 TYR 196 HD2 -0.35 0.21 -0.04 -0.04 7.15 6.93 1byhA1 TYR 196 HE2 -1.45 0.10 -0.14 -0.04 6.85 5.33 1byhA1 ASN 197 H -0.29 0.22 0.07 -0.55 8.53 7.99 1byhA1 ASN 197 HA -0.19 0.17 0.54 -0.75 4.76 4.52 1byhA1 ASN 197 HB2 -0.14 0.03 0.16 -0.04 2.88 2.88 1byhA1 ASN 197 HB3 -0.13 0.04 0.06 -0.04 2.79 2.73 1byhA1 ASN 197 HD21 -0.11 0.02 0.02 -0.04 7.03 6.91 1byhA1 ASN 197 HD22 -0.10 0.03 0.03 -0.04 7.74 7.66 1byhA1 GLY 198 H -1.78 0.07 -0.51 -0.55 8.43 5.66 1byhA1 GLY 198 HA2 -0.70 0.02 0.16 -0.51 4.01 2.99 1byhA1 GLY 198 HA3 -0.15 0.14 0.45 -0.51 4.01 3.94 1byhA1 ALA 199 H -0.61 -0.08 -0.37 -0.55 8.40 6.79 1byhA1 ALA 199 HA -0.07 0.09 0.17 -0.75 4.34 3.78 1byhA1 ALA 199 HB3 -0.09 0.00 -0.01 -0.04 1.41 1.26 1byhA1 ASN 200 H 0.03 0.35 0.22 -0.55 8.53 8.59 1byhA1 ASN 200 HA 0.01 0.02 0.30 -0.75 4.76 4.34 1byhA1 ASN 200 HB2 0.08 0.12 0.04 -0.04 2.88 3.08 1byhA1 ASN 200 HB3 0.22 0.11 -0.43 -0.04 2.79 2.65 1byhA1 ASN 200 HD21 0.16 -0.02 0.00 -0.04 7.03 7.13 1byhA1 ASN 200 HD22 0.32 0.34 -0.07 -0.04 7.74 8.28 1byhA1 PRO 201 HA -0.10 0.39 0.65 -0.51 4.44 4.87 1byhA1 PRO 201 HB2 -0.39 0.02 -0.03 -0.04 2.28 1.84 1byhA1 PRO 201 HB3 -0.16 0.01 0.09 -0.04 2.02 1.93 1byhA1 PRO 201 HG2 0.13 0.01 0.08 -0.04 2.03 2.21 1byhA1 PRO 201 HG3 0.04 -0.00 0.09 -0.04 2.03 2.12 1byhA1 PRO 201 HD2 0.06 0.04 0.20 -0.04 3.68 3.94 1byhA1 PRO 201 HD3 0.04 0.15 0.63 -0.04 3.65 4.43 1byhA1 LEU 202 H -0.27 0.45 0.43 -0.55 8.37 8.44 1byhA1 LEU 202 HA -0.10 0.21 0.85 -0.75 4.35 4.55 1byhA1 LEU 202 HB2 -0.13 -0.10 0.07 -0.04 1.64 1.45 1byhA1 LEU 202 HB3 -0.08 0.00 0.05 -0.04 1.64 1.58 1byhA1 LEU 202 HG -0.00 0.03 -0.15 -0.04 1.64 1.47 1byhA1 LEU 202 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 1byhA1 LEU 202 HD23 -0.01 0.04 -0.16 -0.04 0.89 0.73 1byhA1 TYR 203 H 0.05 0.28 0.17 -0.55 8.29 8.23 1byhA1 TYR 203 HA 0.01 0.16 0.67 -0.75 4.56 4.65 1byhA1 TYR 203 HB2 -0.01 -0.07 -0.09 -0.04 3.06 2.85 1byhA1 TYR 203 HB3 0.00 0.18 0.01 -0.04 2.98 3.13 1byhA1 TYR 203 HD2 0.01 0.03 -0.33 -0.04 7.15 6.82 1byhA1 TYR 203 HE2 0.01 0.01 -0.15 -0.04 6.85 6.68 1byhA1 ALA 204 H 0.12 0.31 0.19 -0.55 8.40 8.47 1byhA1 ALA 204 HA -0.09 0.30 0.91 -0.75 4.34 4.71 1byhA1 ALA 204 HB3 -0.04 -0.04 0.11 -0.04 1.41 1.39 1byhA1 GLU 205 H -0.15 0.57 0.26 -0.55 8.60 8.74 1byhA1 GLU 205 HA 0.02 0.33 1.02 -0.75 4.29 4.91 1byhA1 GLU 205 HB2 0.00 0.04 0.14 -0.04 2.09 2.24 1byhA1 GLU 205 HB3 0.40 -0.03 -0.11 -0.04 1.99 2.21 1byhA1 GLU 205 HG2 0.13 -0.03 -0.07 -0.04 2.34 2.32 1byhA1 GLU 205 HG3 0.03 0.04 -0.03 -0.04 2.34 2.33 1byhA1 TYR 206 H 0.04 0.67 0.20 -0.55 8.29 8.66 1byhA1 TYR 206 HA 0.04 0.14 0.99 -0.75 4.56 4.97 1byhA1 TYR 206 HB2 -0.41 -0.08 0.10 -0.04 3.06 2.63 1byhA1 TYR 206 HB3 -0.08 0.02 -0.00 -0.04 2.98 2.87 1byhA1 TYR 206 HD2 -0.03 0.03 -0.16 -0.04 7.15 6.95 1byhA1 TYR 206 HE2 0.14 -0.02 -0.15 -0.04 6.85 6.78 1byhA1 ASP 207 H -0.08 0.56 0.21 -0.55 8.40 8.54 1byhA1 ASP 207 HA -0.18 0.14 0.85 -0.75 4.63 4.69 1byhA1 ASP 207 HB2 -1.14 -0.06 0.03 -0.04 2.71 1.49 1byhA1 ASP 207 HB3 -0.30 -0.11 0.19 -0.04 2.70 2.44 1byhA1 TRP 208 H -0.34 0.15 0.32 -0.55 7.97 7.55 1byhA1 TRP 208 HA 0.14 0.23 0.77 -0.75 4.62 5.01 1byhA1 TRP 208 HB2 -0.11 0.12 0.13 -0.04 3.23 3.33 1byhA1 TRP 208 HB3 0.07 0.08 -0.03 -0.04 3.23 3.30 1byhA1 TRP 208 HD1 0.05 0.07 -0.11 -0.04 7.22 7.19 1byhA1 TRP 208 HE1 0.04 -0.01 -0.08 -0.04 10.20 10.11 1byhA1 TRP 208 HE3 0.24 0.04 -0.63 -0.04 7.59 7.19 1byhA1 TRP 208 HZ2 0.03 -0.02 -0.16 -0.04 7.44 7.25 1byhA1 TRP 208 HZ3 0.07 -0.01 -0.17 -0.04 7.13 6.98 1byhA1 TRP 208 HH2 0.02 -0.03 -0.20 -0.04 7.19 6.94 1byhA1 VAL 209 H 0.25 0.48 0.37 -0.55 8.24 8.79 1byhA1 VAL 209 HA 0.09 0.35 1.01 -0.75 4.13 4.82 1byhA1 VAL 209 HB 0.47 -0.07 0.04 -0.04 2.12 2.52 1byhA1 VAL 209 HG13 0.64 -0.00 -0.10 -0.04 0.97 1.47 1byhA1 VAL 209 HG23 0.34 -0.01 -0.21 -0.04 0.95 1.03 1byhA1 LYS 210 H 0.27 0.59 0.37 -0.55 8.42 9.11 1byhA1 LYS 210 HA -0.25 0.12 0.71 -0.75 4.32 4.15 1byhA1 LYS 210 HB2 0.57 -0.02 -0.10 -0.04 1.87 2.28 1byhA1 LYS 210 HB3 0.38 -0.07 0.10 -0.04 1.79 2.16 1byhA1 LYS 210 HG2 -0.09 0.10 0.01 -0.04 1.46 1.44 1byhA1 LYS 210 HG3 0.07 -0.01 0.12 -0.04 1.46 1.60 1byhA1 LYS 210 HD2 -0.03 -0.04 -0.09 -0.04 1.69 1.48 1byhA1 LYS 210 HD3 -0.16 0.00 -0.06 -0.04 1.68 1.43 1byhA1 LYS 210 HE2 -0.56 0.01 -0.06 -0.04 2.99 2.34 1byhA1 LYS 210 HE3 -0.25 -0.03 -0.10 -0.04 2.99 2.58 1byhA1 TYR 211 H -0.90 0.30 0.20 -0.55 8.29 7.34 1byhA1 TYR 211 HA -0.37 0.37 0.99 -0.75 4.56 4.78 1byhA1 TYR 211 HB2 -0.38 -0.00 0.03 -0.04 3.06 2.66 1byhA1 TYR 211 HB3 -0.53 -0.07 0.13 -0.04 2.98 2.46 1byhA1 TYR 211 HD2 -0.79 0.04 -0.27 -0.04 7.15 6.09 1byhA1 TYR 211 HE2 0.03 0.15 -0.42 -0.04 6.85 6.57 1byhA1 THR 212 H -0.49 0.78 0.20 -0.55 8.28 8.22 1byhA1 THR 212 HA -0.37 0.08 0.90 -0.75 4.39 4.25 1byhA1 THR 212 HB -0.24 -0.11 0.24 -0.04 4.32 4.16 1byhA1 THR 212 HG23 -0.17 0.05 0.04 -0.04 1.22 1.10 1byhA1 SER 213 H -0.48 0.06 0.11 -0.55 8.46 7.61 1byhA1 SER 213 HA -0.47 0.23 0.64 -0.75 4.49 4.13 1byhA1 SER 213 HB2 0.03 0.01 0.09 -0.04 3.95 4.04 1byhA1 SER 213 HB3 0.13 0.12 0.06 -0.04 3.93 4.20 1byhA1 ASN 214 H -0.04 0.31 0.10 -0.55 8.53 8.35 1byhA1 ASN 214 HA -0.07 0.16 0.52 -0.75 4.76 4.61 1byhA1 ASN 214 HB2 -0.02 0.05 0.10 -0.04 2.88 2.97 1byhA1 ASN 214 HB3 -0.04 0.00 0.06 -0.04 2.79 2.77 1byhA1 ASN 214 HD21 -0.10 -0.03 -0.03 -0.04 7.03 6.83 1byhA1 ASN 214 HD22 -0.07 -0.00 0.00 -0.04 7.74 7.63