============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 8 0.840 45.501 19.582 0.286 -99.200 -91.000 TYR 12 0.840 38.308 14.521 4.442 -99.200 -91.000 PHE 13 1.000 43.265 23.860 3.122 -99.200 -91.000 TYR 14 0.840 46.611 20.675 8.102 -99.200 -91.000 TYR 16 0.840 45.855 25.930 15.424 -99.200 -91.000 TRP 17 1.040 45.460 33.168 12.160 -99.200 -91.000 TRP6 17 1.020 43.837 34.285 13.471 -99.200 -91.000 HIS 21 0.900 45.379 34.938 25.046 -99.200 -91.000 TYR 26 0.840 43.653 21.888 14.072 -99.200 -91.000 PHE 34 1.000 37.908 20.395 13.189 -99.200 -91.000 TRP 38 1.040 38.356 27.393 23.203 -99.200 -91.000 TRP6 38 1.020 37.054 25.773 22.064 -99.200 -91.000 PHE 44 1.000 40.206 28.406 18.974 -99.200 -91.000 TRP 50 1.040 36.472 18.423 0.305 -99.200 -91.000 TRP6 50 1.020 34.903 18.494 2.075 -99.200 -91.000 PHE 61 1.000 27.749 19.892 11.052 -99.200 -91.000 TYR 65 0.840 30.614 24.204 19.207 -99.200 -91.000 TYR 72 0.840 31.793 33.046 15.898 -99.200 -91.000 TYR 76 0.840 36.433 31.095 7.741 -99.200 -91.000 TRP 78 1.040 38.680 33.388 3.363 -99.200 -91.000 TRP6 78 1.020 38.784 35.748 3.546 -99.200 -91.000 TYR 86 0.840 31.848 30.556 2.057 -99.200 -91.000 TYR 87 0.840 32.636 33.300 9.803 -99.200 -91.000 PHE 92 1.000 24.730 31.535 18.255 -99.200 -91.000 TYR 95 0.840 29.081 38.431 19.738 -99.200 -91.000 TYR 114 0.840 21.027 27.533 8.172 -99.200 -91.000 TYR 117 0.840 21.978 38.251 10.530 -99.200 -91.000 PHE 133 1.000 37.648 40.774 3.751 -99.200 -91.000 TYR 134 0.840 29.906 44.245 0.951 -99.200 -91.000 TYR 136 0.840 27.138 38.299 1.198 -99.200 -91.000 TRP 137 1.040 28.563 37.061 9.236 -99.200 -91.000 TRP6 137 1.020 29.727 35.822 10.886 -99.200 -91.000 HIS 143 0.900 21.956 27.948 17.947 -99.200 -91.000 HIS 154 0.900 22.970 27.923 3.982 -99.200 -91.000 PHE 155 1.000 28.190 28.546 -1.252 -99.200 -91.000 TRP 158 1.040 24.510 33.650 1.614 -99.200 -91.000 TRP6 158 1.020 26.583 32.580 1.983 -99.200 -91.000 TYR 170 0.840 40.458 28.786 3.850 -99.200 -91.000 TYR 178 0.840 36.886 37.913 20.239 -99.200 -91.000 PHE 179 1.000 40.800 37.502 23.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xypA1 THR 2 HA -0.08 0.11 0.42 -0.75 4.39 4.08 1xypA1 THR 2 HB -0.03 -0.04 0.06 -0.04 4.32 4.27 1xypA1 THR 2 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.01 1xypA1 ILE 3 H 0.03 0.41 0.26 -0.55 8.25 8.39 1xypA1 ILE 3 HA 0.04 0.19 1.04 -0.75 4.18 4.69 1xypA1 ILE 3 HB 0.07 0.05 0.06 -0.04 1.89 2.03 1xypA1 ILE 3 HG12 0.10 -0.08 -0.07 -0.04 1.49 1.40 1xypA1 ILE 3 HG13 0.20 -0.00 -0.26 -0.04 1.21 1.11 1xypA1 ILE 3 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.69 1xypA1 ILE 3 HD13 -0.04 -0.00 -0.19 -0.04 0.88 0.61 1xypA1 GLN 4 H 0.07 0.10 0.14 -0.55 8.47 8.23 1xypA1 GLN 4 HA 0.13 0.08 0.61 -0.75 4.36 4.43 1xypA1 GLN 4 HB2 0.03 0.00 0.10 -0.04 2.15 2.24 1xypA1 GLN 4 HB3 -0.00 0.04 0.14 -0.04 2.02 2.16 1xypA1 GLN 4 HG2 0.02 0.00 0.03 -0.04 2.40 2.41 1xypA1 GLN 4 HG3 0.03 -0.02 0.01 -0.04 2.39 2.37 1xypA1 GLN 4 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.93 1xypA1 GLN 4 HE22 0.00 -0.00 0.00 -0.04 7.69 7.65 1xypA1 PRO 5 HA -0.27 0.07 0.40 -0.51 4.44 4.13 1xypA1 PRO 5 HB2 -0.18 -0.01 0.12 -0.04 2.28 2.17 1xypA1 PRO 5 HB3 -0.36 0.04 0.20 -0.04 2.02 1.86 1xypA1 PRO 5 HG2 -0.41 -0.02 0.09 -0.04 2.03 1.65 1xypA1 PRO 5 HG3 -0.97 -0.00 -0.05 -0.04 2.03 0.97 1xypA1 PRO 5 HD2 -0.11 0.09 0.20 -0.04 3.68 3.81 1xypA1 PRO 5 HD3 -0.07 0.11 0.20 -0.04 3.65 3.84 1xypA1 GLY 6 H -0.03 0.45 0.44 -0.55 8.43 8.74 1xypA1 GLY 6 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.80 1xypA1 GLY 6 HA3 0.03 0.14 0.58 -0.51 4.01 4.25 1xypA1 THR 7 H -0.11 0.25 0.25 -0.55 8.28 8.12 1xypA1 THR 7 HA -0.66 0.26 0.87 -0.75 4.39 4.11 1xypA1 THR 7 HB -0.54 0.06 0.24 -0.04 4.32 4.04 1xypA1 THR 7 HG23 -0.19 -0.04 -0.08 -0.04 1.22 0.86 1xypA1 GLY 8 H -1.48 0.49 0.36 -0.55 8.43 7.25 1xypA1 GLY 8 HA2 -0.38 0.02 0.33 -0.51 4.01 3.48 1xypA1 GLY 8 HA3 -0.42 0.13 0.56 -0.51 4.01 3.77 1xypA1 TYR 9 H 0.08 0.23 0.18 -0.55 8.29 8.24 1xypA1 TYR 9 HA 0.06 0.32 0.85 -0.75 4.56 5.03 1xypA1 TYR 9 HB2 0.06 -0.02 0.06 -0.04 3.06 3.11 1xypA1 TYR 9 HB3 0.06 -0.04 -0.15 -0.04 2.98 2.81 1xypA1 TYR 9 HD2 0.08 -0.01 -0.20 -0.04 7.15 6.97 1xypA1 TYR 9 HE2 0.09 -0.03 0.00 -0.04 6.85 6.87 1xypA1 ASN 10 H 0.30 0.92 0.21 -0.55 8.53 9.41 1xypA1 ASN 10 HA 0.17 0.07 0.85 -0.75 4.76 5.11 1xypA1 ASN 10 HB2 0.13 -0.01 -0.21 -0.04 2.88 2.74 1xypA1 ASN 10 HB3 0.17 0.07 0.04 -0.04 2.79 3.03 1xypA1 ASN 10 HD21 -0.00 0.03 -0.06 -0.04 7.03 6.95 1xypA1 ASN 10 HD22 0.05 -0.01 0.05 -0.04 7.74 7.78 1xypA1 ASN 11 H 0.11 0.16 0.11 -0.55 8.53 8.35 1xypA1 ASN 11 HA 0.08 -0.00 0.36 -0.75 4.76 4.45 1xypA1 ASN 11 HB2 0.13 0.47 -0.01 -0.04 2.88 3.44 1xypA1 ASN 11 HB3 0.11 -0.17 0.34 -0.04 2.79 3.03 1xypA1 ASN 11 HD21 0.02 -0.03 -0.17 -0.04 7.03 6.82 1xypA1 ASN 11 HD22 0.04 0.50 0.00 -0.04 7.74 8.24 1xypA1 GLY 12 H 0.09 0.02 -0.33 -0.55 8.43 7.66 1xypA1 GLY 12 HA2 -0.08 -0.03 0.27 -0.51 4.01 3.66 1xypA1 GLY 12 HA3 -0.15 0.18 0.77 -0.51 4.01 4.30 1xypA1 TYR 13 H 0.23 0.46 -0.24 -0.55 8.29 8.20 1xypA1 TYR 13 HA -0.06 0.23 1.19 -0.75 4.56 5.17 1xypA1 TYR 13 HB2 -0.03 0.13 0.04 -0.04 3.06 3.16 1xypA1 TYR 13 HB3 -0.21 0.02 0.13 -0.04 2.98 2.88 1xypA1 TYR 13 HD2 -0.50 0.16 -0.16 -0.04 7.15 6.60 1xypA1 TYR 13 HE2 -0.03 -0.09 -0.06 -0.04 6.85 6.64 1xypA1 PHE 14 H 0.19 0.41 0.27 -0.55 8.34 8.66 1xypA1 PHE 14 HA -0.35 0.24 0.73 -0.75 4.62 4.49 1xypA1 PHE 14 HB2 -0.00 -0.03 0.03 -0.04 3.15 3.11 1xypA1 PHE 14 HB3 -0.02 -0.10 -0.34 -0.04 3.06 2.56 1xypA1 PHE 14 HD2 -0.62 -0.04 -0.21 -0.04 7.28 6.37 1xypA1 PHE 14 HE2 -0.57 -0.06 -0.11 -0.04 7.38 6.61 1xypA1 PHE 14 HZ -0.41 -0.04 -0.03 -0.04 7.32 6.79 1xypA1 TYR 15 H -1.37 0.57 0.40 -0.55 8.29 7.34 1xypA1 TYR 15 HA -0.36 0.29 0.88 -0.75 4.56 4.61 1xypA1 TYR 15 HB2 -0.13 0.01 0.01 -0.04 3.06 2.91 1xypA1 TYR 15 HB3 -0.12 0.06 -0.14 -0.04 2.98 2.73 1xypA1 TYR 15 HD2 -0.17 0.04 -0.41 -0.04 7.15 6.57 1xypA1 TYR 15 HE2 -0.07 0.06 -0.48 -0.04 6.85 6.32 1xypA1 SER 16 H -0.23 0.56 0.25 -0.55 8.46 8.49 1xypA1 SER 16 HA -0.38 0.23 0.85 -0.75 4.49 4.43 1xypA1 SER 16 HB2 -0.56 0.01 -0.11 -0.04 3.95 3.25 1xypA1 SER 16 HB3 -0.28 -0.05 -0.04 -0.04 3.93 3.52 1xypA1 TYR 17 H -0.05 0.71 0.32 -0.55 8.29 8.72 1xypA1 TYR 17 HA -0.29 0.25 1.03 -0.75 4.56 4.80 1xypA1 TYR 17 HB2 -1.35 -0.01 -0.02 -0.04 3.06 1.63 1xypA1 TYR 17 HB3 -0.37 0.04 0.09 -0.04 2.98 2.69 1xypA1 TYR 17 HD2 -0.16 0.13 -0.25 -0.04 7.15 6.82 1xypA1 TYR 17 HE2 -0.09 0.04 -0.13 -0.04 6.85 6.63 1xypA1 TRP 18 H 0.10 0.76 0.36 -0.55 7.97 8.65 1xypA1 TRP 18 HA -0.37 0.12 0.87 -0.75 4.62 4.48 1xypA1 TRP 18 HB2 -0.11 0.03 -0.12 -0.04 3.23 2.99 1xypA1 TRP 18 HB3 -0.06 -0.00 0.02 -0.04 3.23 3.14 1xypA1 TRP 18 HD1 -0.08 0.01 0.02 -0.04 7.22 7.13 1xypA1 TRP 18 HE1 -0.01 0.01 -0.04 -0.04 10.20 10.11 1xypA1 TRP 18 HE3 -0.01 -0.09 -0.26 -0.04 7.59 7.19 1xypA1 TRP 18 HZ2 0.04 0.02 -0.11 -0.04 7.44 7.35 1xypA1 TRP 18 HZ3 0.04 -0.04 -0.36 -0.04 7.13 6.72 1xypA1 TRP 18 HH2 0.08 -0.01 -0.13 -0.04 7.19 7.09 1xypA1 ASN 19 H -1.23 0.32 0.26 -0.55 8.53 7.34 1xypA1 ASN 19 HA -0.98 0.23 0.76 -0.75 4.76 4.01 1xypA1 ASN 19 HB2 -0.34 -0.06 0.16 -0.04 2.88 2.60 1xypA1 ASN 19 HB3 -0.38 0.10 -0.07 -0.04 2.79 2.40 1xypA1 ASN 19 HD21 -0.21 0.07 -0.01 -0.04 7.03 6.84 1xypA1 ASN 19 HD22 -0.23 0.06 -0.10 -0.04 7.74 7.43 1xypA1 ASP 20 H -0.60 0.42 0.30 -0.55 8.40 7.97 1xypA1 ASP 20 HA -0.38 0.23 0.75 -0.75 4.63 4.48 1xypA1 ASP 20 HB2 0.04 0.07 0.25 -0.04 2.71 3.03 1xypA1 ASP 20 HB3 -0.08 0.06 0.17 -0.04 2.70 2.82 1xypA1 GLY 21 H -0.31 0.03 -0.38 -0.55 8.43 7.22 1xypA1 GLY 21 HA2 -0.14 0.03 0.27 -0.51 4.01 3.67 1xypA1 GLY 21 HA3 -0.09 0.21 0.56 -0.51 4.01 4.19 1xypA1 HIS 22 H -0.03 -0.06 -0.38 -0.55 8.41 7.39 1xypA1 HIS 22 HA -0.05 0.12 0.28 -0.75 4.63 4.23 1xypA1 HIS 22 HB2 -0.11 -0.02 0.09 -0.04 3.26 3.18 1xypA1 HIS 22 HB3 -0.20 -0.21 0.10 -0.04 3.20 2.85 1xypA1 HIS 22 HD2 0.14 -0.05 0.02 -0.04 6.97 7.03 1xypA1 HIS 22 HE1 0.01 0.29 0.00 -0.04 7.75 8.00 1xypA1 GLY 23 H -0.01 -0.14 -0.21 -0.55 8.43 7.52 1xypA1 GLY 23 HA2 -0.03 -0.04 0.31 -0.51 4.01 3.75 1xypA1 GLY 23 HA3 -0.05 0.28 0.78 -0.51 4.01 4.52 1xypA1 GLY 24 H 0.00 0.13 0.13 -0.55 8.43 8.16 1xypA1 GLY 24 HA2 0.03 0.06 0.30 -0.51 4.01 3.89 1xypA1 GLY 24 HA3 0.08 0.37 0.59 -0.51 4.01 4.55 1xypA1 VAL 25 H -0.03 0.10 -0.00 -0.55 8.24 7.76 1xypA1 VAL 25 HA -0.05 0.28 1.11 -0.75 4.13 4.71 1xypA1 VAL 25 HB -0.14 -0.03 -0.10 -0.04 2.12 1.81 1xypA1 VAL 25 HG13 -0.83 0.01 -0.27 -0.04 0.97 -0.16 1xypA1 VAL 25 HG23 -0.30 -0.01 -0.35 -0.04 0.95 0.25 1xypA1 THR 26 H -0.04 0.73 0.29 -0.55 8.28 8.71 1xypA1 THR 26 HA -0.04 0.16 0.90 -0.75 4.39 4.65 1xypA1 THR 26 HB -0.02 -0.01 0.17 -0.04 4.32 4.42 1xypA1 THR 26 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.01 1xypA1 TYR 27 H -0.13 0.29 0.14 -0.55 8.29 8.03 1xypA1 TYR 27 HA -0.24 0.26 1.06 -0.75 4.56 4.89 1xypA1 TYR 27 HB2 -1.19 -0.07 -0.09 -0.04 3.06 1.68 1xypA1 TYR 27 HB3 -1.28 0.09 0.07 -0.04 2.98 1.82 1xypA1 TYR 27 HD2 -0.27 -0.03 -0.20 -0.04 7.15 6.62 1xypA1 TYR 27 HE2 -0.31 -0.02 -0.25 -0.04 6.85 6.23 1xypA1 THR 28 H -0.60 0.71 0.32 -0.55 8.28 8.16 1xypA1 THR 28 HA -0.24 0.16 1.02 -0.75 4.39 4.58 1xypA1 THR 28 HB -0.19 -0.09 0.06 -0.04 4.32 4.06 1xypA1 THR 28 HG23 -0.12 0.07 -0.19 -0.04 1.22 0.95 1xypA1 ASN 29 H -0.22 0.21 0.11 -0.55 8.53 8.08 1xypA1 ASN 29 HA -0.20 0.07 0.71 -0.75 4.76 4.59 1xypA1 ASN 29 HB2 -0.19 -0.02 0.11 -0.04 2.88 2.74 1xypA1 ASN 29 HB3 -0.13 0.10 -0.04 -0.04 2.79 2.68 1xypA1 ASN 29 HD21 -1.84 -0.04 -0.18 -0.04 7.03 4.94 1xypA1 ASN 29 HD22 -0.61 0.01 -0.10 -0.04 7.74 7.00 1xypA1 GLY 30 H -0.06 0.62 0.18 -0.55 8.43 8.63 1xypA1 GLY 30 HA2 -0.05 0.14 0.79 -0.51 4.01 4.37 1xypA1 GLY 30 HA3 -0.05 -0.06 0.18 -0.51 4.01 3.57 1xypA1 PRO 31 HA 0.02 0.03 0.46 -0.51 4.44 4.43 1xypA1 PRO 31 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 1xypA1 PRO 31 HB3 0.00 0.02 0.11 -0.04 2.02 2.12 1xypA1 PRO 31 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 1xypA1 PRO 31 HG3 -0.01 0.03 0.05 -0.04 2.03 2.07 1xypA1 PRO 31 HD2 -0.03 0.07 0.15 -0.04 3.68 3.83 1xypA1 PRO 31 HD3 -0.02 0.14 0.15 -0.04 3.65 3.87 1xypA1 GLY 32 H 0.06 0.06 0.22 -0.55 8.43 8.23 1xypA1 GLY 32 HA2 0.17 0.14 0.48 -0.51 4.01 4.28 1xypA1 GLY 32 HA3 0.07 -0.06 0.45 -0.51 4.01 3.96 1xypA1 GLY 33 H -0.14 0.09 0.24 -0.55 8.43 8.07 1xypA1 GLY 33 HA2 -0.53 0.18 0.64 -0.51 4.01 3.80 1xypA1 GLY 33 HA3 -0.83 0.14 0.50 -0.51 4.01 3.32 1xypA1 GLN 34 H -0.04 0.53 -0.54 -0.55 8.47 7.87 1xypA1 GLN 34 HA -0.04 0.31 1.02 -0.75 4.36 4.90 1xypA1 GLN 34 HB2 -0.05 -0.10 0.02 -0.04 2.15 1.99 1xypA1 GLN 34 HB3 -0.04 0.03 -0.02 -0.04 2.02 1.95 1xypA1 GLN 34 HG2 -0.11 0.03 -0.18 -0.04 2.40 2.10 1xypA1 GLN 34 HG3 -0.10 -0.01 -0.15 -0.04 2.39 2.09 1xypA1 GLN 34 HE21 -0.05 -0.03 -0.07 -0.04 6.97 6.78 1xypA1 GLN 34 HE22 -0.08 0.00 -0.19 -0.04 7.69 7.38 1xypA1 PHE 35 H -0.24 0.68 0.48 -0.55 8.34 8.70 1xypA1 PHE 35 HA -0.23 0.14 0.72 -0.75 4.62 4.49 1xypA1 PHE 35 HB2 -0.40 0.01 0.06 -0.04 3.15 2.78 1xypA1 PHE 35 HB3 -0.07 0.05 -0.06 -0.04 3.06 2.94 1xypA1 PHE 35 HD2 0.00 0.07 -0.17 -0.04 7.28 7.14 1xypA1 PHE 35 HE2 0.10 -0.01 -0.00 -0.04 7.38 7.43 1xypA1 PHE 35 HZ 0.08 -0.03 -0.08 -0.04 7.32 7.25 1xypA1 SER 36 H -0.23 0.69 0.36 -0.55 8.46 8.74 1xypA1 SER 36 HA -0.14 0.24 1.05 -0.75 4.49 4.89 1xypA1 SER 36 HB2 -0.13 -0.01 0.09 -0.04 3.95 3.85 1xypA1 SER 36 HB3 -0.07 0.02 0.05 -0.04 3.93 3.90 1xypA1 VAL 37 H 0.10 0.61 0.35 -0.55 8.24 8.76 1xypA1 VAL 37 HA 0.03 0.37 1.10 -0.75 4.13 4.87 1xypA1 VAL 37 HB 0.39 -0.07 -0.03 -0.04 2.12 2.37 1xypA1 VAL 37 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.71 1xypA1 VAL 37 HG23 0.42 0.01 -0.24 -0.04 0.95 1.09 1xypA1 ASN 38 H 0.09 0.67 0.33 -0.55 8.53 9.07 1xypA1 ASN 38 HA 0.18 0.21 1.04 -0.75 4.76 5.44 1xypA1 ASN 38 HB2 0.02 -0.01 0.01 -0.04 2.88 2.86 1xypA1 ASN 38 HB3 0.02 -0.03 0.14 -0.04 2.79 2.88 1xypA1 ASN 38 HD21 -0.03 -0.00 -0.09 -0.04 7.03 6.86 1xypA1 ASN 38 HD22 -0.01 -0.04 -0.08 -0.04 7.74 7.57 1xypA1 TRP 39 H -0.01 0.70 0.32 -0.55 7.97 8.43 1xypA1 TRP 39 HA -0.10 0.29 0.95 -0.75 4.62 5.02 1xypA1 TRP 39 HB2 -0.12 0.08 0.05 -0.04 3.23 3.20 1xypA1 TRP 39 HB3 -0.33 -0.07 -0.21 -0.04 3.23 2.59 1xypA1 TRP 39 HD1 0.13 0.18 -0.42 -0.04 7.22 7.07 1xypA1 TRP 39 HE1 0.16 0.00 -0.48 -0.04 10.20 9.85 1xypA1 TRP 39 HE3 0.06 -0.10 -0.61 -0.04 7.59 6.89 1xypA1 TRP 39 HZ2 0.16 -0.00 -0.26 -0.04 7.44 7.29 1xypA1 TRP 39 HZ3 0.20 0.06 -0.44 -0.04 7.13 6.91 1xypA1 TRP 39 HH2 0.26 0.03 -0.33 -0.04 7.19 7.10 1xypA1 SER 40 H 0.15 0.76 0.24 -0.55 8.46 9.06 1xypA1 SER 40 HA -0.05 -0.03 0.84 -0.75 4.49 4.50 1xypA1 SER 40 HB2 -0.05 0.04 -0.17 -0.04 3.95 3.74 1xypA1 SER 40 HB3 0.01 0.00 0.08 -0.04 3.93 3.98 1xypA1 ASN 41 H 0.06 0.13 0.02 -0.55 8.53 8.19 1xypA1 ASN 41 HA 0.08 0.02 0.25 -0.75 4.76 4.36 1xypA1 ASN 41 HB2 0.08 0.12 -0.05 -0.04 2.88 2.99 1xypA1 ASN 41 HB3 0.11 0.02 0.16 -0.04 2.79 3.03 1xypA1 ASN 41 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.94 1xypA1 ASN 41 HD22 0.03 0.04 -0.12 -0.04 7.74 7.65 1xypA1 SER 42 H 0.19 0.36 -0.01 -0.55 8.46 8.45 1xypA1 SER 42 HA 0.03 0.43 0.44 -0.75 4.49 4.63 1xypA1 SER 42 HB2 0.00 -0.18 -0.11 -0.04 3.95 3.62 1xypA1 SER 42 HB3 0.25 0.00 -0.13 -0.04 3.93 4.02 1xypA1 GLY 43 H -0.29 0.04 -0.07 -0.55 8.43 7.56 1xypA1 GLY 43 HA2 -2.25 0.27 0.83 -0.51 4.01 2.34 1xypA1 GLY 43 HA3 -0.76 -0.07 0.41 -0.51 4.01 3.08 1xypA1 ASN 44 H -0.37 0.12 0.19 -0.55 8.53 7.93 1xypA1 ASN 44 HA -0.09 0.43 0.92 -0.75 4.76 5.26 1xypA1 ASN 44 HB2 0.27 0.02 0.07 -0.04 2.88 3.19 1xypA1 ASN 44 HB3 0.19 -0.06 0.18 -0.04 2.79 3.05 1xypA1 ASN 44 HD21 0.24 -0.03 -0.06 -0.04 7.03 7.14 1xypA1 ASN 44 HD22 0.18 0.33 0.26 -0.04 7.74 8.47 1xypA1 PHE 45 H -0.29 0.56 0.35 -0.55 8.34 8.41 1xypA1 PHE 45 HA -0.17 0.14 0.66 -0.75 4.62 4.49 1xypA1 PHE 45 HB2 -0.05 0.17 0.14 -0.04 3.15 3.37 1xypA1 PHE 45 HB3 -0.22 -0.12 -0.19 -0.04 3.06 2.49 1xypA1 PHE 45 HD2 -0.16 0.03 -0.33 -0.04 7.28 6.78 1xypA1 PHE 45 HE2 -0.85 0.03 -0.26 -0.04 7.38 6.25 1xypA1 PHE 45 HZ -2.64 0.02 -0.35 -0.04 7.32 4.31 1xypA1 VAL 46 H 0.36 0.70 0.32 -0.55 8.24 9.07 1xypA1 VAL 46 HA -0.05 0.26 0.92 -0.75 4.13 4.50 1xypA1 VAL 46 HB 0.24 -0.05 -0.02 -0.04 2.12 2.25 1xypA1 VAL 46 HG13 -0.17 0.00 -0.25 -0.04 0.97 0.51 1xypA1 VAL 46 HG23 0.05 -0.02 -0.29 -0.04 0.95 0.65 1xypA1 GLY 47 H 0.09 0.56 0.29 -0.55 8.43 8.82 1xypA1 GLY 47 HA2 -0.07 0.40 0.97 -0.51 4.01 4.80 1xypA1 GLY 47 HA3 0.04 -0.03 0.38 -0.51 4.01 3.89 1xypA1 GLY 48 H -0.27 0.49 0.34 -0.55 8.43 8.44 1xypA1 GLY 48 HA2 -1.96 0.04 0.47 -0.51 4.01 2.05 1xypA1 GLY 48 HA3 -0.43 0.21 0.53 -0.51 4.01 3.81 1xypA1 LYS 49 H -0.27 0.34 0.33 -0.55 8.42 8.26 1xypA1 LYS 49 HA -0.05 0.31 1.11 -0.75 4.32 4.94 1xypA1 LYS 49 HB2 0.10 0.01 0.08 -0.04 1.87 2.02 1xypA1 LYS 49 HB3 -0.08 0.01 0.02 -0.04 1.79 1.69 1xypA1 LYS 49 HG2 0.09 0.10 -0.10 -0.04 1.46 1.51 1xypA1 LYS 49 HG3 0.04 -0.14 -0.26 -0.04 1.46 1.06 1xypA1 LYS 49 HD2 0.13 0.02 -0.56 -0.04 1.69 1.23 1xypA1 LYS 49 HD3 -0.04 -0.05 -0.09 -0.04 1.68 1.46 1xypA1 LYS 49 HE2 0.12 -0.02 -0.04 -0.04 2.99 3.01 1xypA1 LYS 49 HE3 0.03 -0.18 -0.05 -0.04 2.99 2.75 1xypA1 GLY 50 H 0.01 0.67 0.21 -0.55 8.43 8.77 1xypA1 GLY 50 HA2 -0.59 0.01 0.54 -0.51 4.01 3.45 1xypA1 GLY 50 HA3 0.21 0.15 0.68 -0.51 4.01 4.54 1xypA1 TRP 51 H 0.57 0.67 0.33 -0.55 7.97 8.99 1xypA1 TRP 51 HA 0.27 0.10 0.99 -0.75 4.62 5.23 1xypA1 TRP 51 HB2 0.14 -0.07 0.01 -0.04 3.23 3.27 1xypA1 TRP 51 HB3 0.11 0.20 -0.04 -0.04 3.23 3.47 1xypA1 TRP 51 HD1 0.07 0.04 0.03 -0.04 7.22 7.31 1xypA1 TRP 51 HE1 0.07 -0.00 0.01 -0.04 10.20 10.23 1xypA1 TRP 51 HE3 0.21 0.18 0.11 -0.04 7.59 8.04 1xypA1 TRP 51 HZ2 0.32 -0.08 0.01 -0.04 7.44 7.65 1xypA1 TRP 51 HZ3 0.19 0.01 0.03 -0.04 7.13 7.32 1xypA1 TRP 51 HH2 0.22 0.08 0.07 -0.04 7.19 7.51 1xypA1 GLN 52 H 0.28 0.31 0.01 -0.55 8.47 8.52 1xypA1 GLN 52 HA -0.10 0.03 0.52 -0.75 4.36 4.05 1xypA1 GLN 52 HB2 -1.70 -0.01 -0.13 -0.04 2.15 0.27 1xypA1 GLN 52 HB3 -0.43 0.01 0.09 -0.04 2.02 1.64 1xypA1 GLN 52 HG2 -0.63 -0.01 -0.04 -0.04 2.40 1.68 1xypA1 GLN 52 HG3 -0.15 0.06 -0.17 -0.04 2.39 2.09 1xypA1 GLN 52 HE21 -0.05 -0.10 0.02 -0.04 6.97 6.79 1xypA1 GLN 52 HE22 -0.29 0.04 -0.02 -0.04 7.69 7.37 1xypA1 PRO 53 HA 0.01 0.02 0.11 -0.51 4.44 4.07 1xypA1 PRO 53 HB2 0.01 0.25 0.07 -0.04 2.28 2.56 1xypA1 PRO 53 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 1xypA1 PRO 53 HG2 0.03 0.02 0.02 -0.04 2.03 2.06 1xypA1 PRO 53 HG3 0.01 0.00 0.08 -0.04 2.03 2.08 1xypA1 PRO 53 HD2 0.06 0.08 0.44 -0.04 3.68 4.22 1xypA1 PRO 53 HD3 0.02 0.06 0.07 -0.04 3.65 3.77 1xypA1 GLY 54 H 0.07 0.61 -0.01 -0.55 8.43 8.55 1xypA1 GLY 54 HA2 0.13 0.09 0.64 -0.51 4.01 4.35 1xypA1 GLY 54 HA3 0.14 0.03 0.27 -0.51 4.01 3.93 1xypA1 THR 55 H 0.01 0.16 0.15 -0.55 8.28 8.06 1xypA1 THR 55 HA -0.02 0.28 0.79 -0.75 4.39 4.69 1xypA1 THR 55 HB -0.04 -0.03 0.09 -0.04 4.32 4.31 1xypA1 THR 55 HG23 -0.07 0.05 -0.22 -0.04 1.22 0.95 1xypA1 LYS 56 H -0.01 0.22 0.10 -0.55 8.42 8.18 1xypA1 LYS 56 HA 0.23 0.18 0.52 -0.75 4.32 4.49 1xypA1 LYS 56 HB2 -0.01 0.02 0.03 -0.04 1.87 1.87 1xypA1 LYS 56 HB3 0.07 0.02 0.07 -0.04 1.79 1.90 1xypA1 LYS 56 HG2 -0.31 0.00 -0.10 -0.04 1.46 1.02 1xypA1 LYS 56 HG3 -0.12 -0.07 -0.12 -0.04 1.46 1.11 1xypA1 LYS 56 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.54 1xypA1 LYS 56 HD3 -0.08 0.01 -0.06 -0.04 1.68 1.51 1xypA1 LYS 56 HE2 -0.15 -0.02 -0.24 -0.04 2.99 2.54 1xypA1 LYS 56 HE3 -0.12 -0.06 -0.12 -0.04 2.99 2.64 1xypA1 ASN 57 H 0.00 0.04 -0.29 -0.55 8.53 7.73 1xypA1 ASN 57 HA -0.05 0.14 0.78 -0.75 4.76 4.87 1xypA1 ASN 57 HB2 -0.05 0.00 0.13 -0.04 2.88 2.93 1xypA1 ASN 57 HB3 -0.02 0.07 -0.15 -0.04 2.79 2.64 1xypA1 ASN 57 HD21 -0.03 0.03 -0.04 -0.04 7.03 6.95 1xypA1 ASN 57 HD22 -0.03 0.02 -0.02 -0.04 7.74 7.67 1xypA1 LYS 58 H -0.04 0.17 -0.20 -0.55 8.42 7.79 1xypA1 LYS 58 HA -0.15 0.12 0.48 -0.75 4.32 4.01 1xypA1 LYS 58 HB2 -0.21 -0.07 0.06 -0.04 1.87 1.61 1xypA1 LYS 58 HB3 -0.16 0.01 0.03 -0.04 1.79 1.63 1xypA1 LYS 58 HG2 -0.39 0.09 -0.28 -0.04 1.46 0.84 1xypA1 LYS 58 HG3 -0.47 0.02 0.03 -0.04 1.46 1.00 1xypA1 LYS 58 HD2 -0.69 -0.01 -0.05 -0.04 1.69 0.90 1xypA1 LYS 58 HD3 -2.27 0.06 -0.03 -0.04 1.68 -0.61 1xypA1 LYS 58 HE2 -0.40 -0.14 0.02 -0.04 2.99 2.43 1xypA1 LYS 58 HE3 -0.66 0.03 0.03 -0.04 2.99 2.34 1xypA1 VAL 59 H -0.11 0.23 0.19 -0.55 8.24 8.00 1xypA1 VAL 59 HA -0.04 0.13 0.95 -0.75 4.13 4.42 1xypA1 VAL 59 HB -0.02 0.00 0.19 -0.04 2.12 2.25 1xypA1 VAL 59 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 1xypA1 VAL 59 HG23 -0.04 0.00 -0.00 -0.04 0.95 0.86 1xypA1 ILE 60 H 0.04 0.65 0.26 -0.55 8.25 8.66 1xypA1 ILE 60 HA 0.15 0.25 0.98 -0.75 4.18 4.81 1xypA1 ILE 60 HB 0.19 -0.06 0.11 -0.04 1.89 2.08 1xypA1 ILE 60 HG12 -0.08 0.05 -0.14 -0.04 1.49 1.28 1xypA1 ILE 60 HG13 -0.02 -0.08 -0.28 -0.04 1.21 0.79 1xypA1 ILE 60 HG23 0.46 0.03 -0.09 -0.04 0.93 1.28 1xypA1 ILE 60 HD13 0.21 -0.00 -0.10 -0.04 0.88 0.95 1xypA1 ASN 61 H 0.28 0.67 0.28 -0.55 8.53 9.21 1xypA1 ASN 61 HA 0.14 0.24 1.10 -0.75 4.76 5.49 1xypA1 ASN 61 HB2 0.16 -0.06 0.13 -0.04 2.88 3.06 1xypA1 ASN 61 HB3 0.07 0.03 0.07 -0.04 2.79 2.91 1xypA1 ASN 61 HD21 0.08 -0.01 -0.04 -0.04 7.03 7.02 1xypA1 ASN 61 HD22 0.15 -0.03 0.07 -0.04 7.74 7.89 1xypA1 PHE 62 H -0.14 0.61 0.41 -0.55 8.34 8.67 1xypA1 PHE 62 HA 0.08 0.45 0.86 -0.75 4.62 5.26 1xypA1 PHE 62 HB2 0.09 0.01 0.03 -0.04 3.15 3.24 1xypA1 PHE 62 HB3 0.14 -0.01 -0.17 -0.04 3.06 2.99 1xypA1 PHE 62 HD2 0.09 0.07 -0.32 -0.04 7.28 7.08 1xypA1 PHE 62 HE2 0.09 -0.03 -0.52 -0.04 7.38 6.88 1xypA1 PHE 62 HZ 0.10 0.07 -0.36 -0.04 7.32 7.08 1xypA1 SER 63 H 0.13 0.48 0.43 -0.55 8.46 8.95 1xypA1 SER 63 HA -0.04 0.15 0.72 -0.75 4.49 4.57 1xypA1 SER 63 HB2 -0.02 -0.03 0.18 -0.04 3.95 4.05 1xypA1 SER 63 HB3 -0.06 0.04 0.08 -0.04 3.93 3.94 1xypA1 GLY 64 H 0.04 0.23 0.26 -0.55 8.43 8.41 1xypA1 GLY 64 HA2 0.02 -0.04 0.37 -0.51 4.01 3.84 1xypA1 GLY 64 HA3 0.02 0.40 1.14 -0.51 4.01 5.06 1xypA1 SER 65 H 0.03 0.46 0.37 -0.55 8.46 8.78 1xypA1 SER 65 HA 0.09 0.15 0.92 -0.75 4.49 4.89 1xypA1 SER 65 HB2 0.03 0.03 -0.04 -0.04 3.95 3.94 1xypA1 SER 65 HB3 0.03 0.02 0.03 -0.04 3.93 3.96 1xypA1 TYR 66 H 0.18 0.27 0.10 -0.55 8.29 8.28 1xypA1 TYR 66 HA 0.12 0.12 0.93 -0.75 4.56 4.97 1xypA1 TYR 66 HB2 0.13 0.03 -0.15 -0.04 3.06 3.03 1xypA1 TYR 66 HB3 0.12 -0.01 0.10 -0.04 2.98 3.15 1xypA1 TYR 66 HD2 0.18 0.01 -0.07 -0.04 7.15 7.23 1xypA1 TYR 66 HE2 0.24 -0.02 -0.29 -0.04 6.85 6.74 1xypA1 ASN 67 H -0.04 0.76 0.20 -0.55 8.53 8.90 1xypA1 ASN 67 HA -0.21 0.25 0.99 -0.75 4.76 5.04 1xypA1 ASN 67 HB2 -0.13 -0.05 0.20 -0.04 2.88 2.86 1xypA1 ASN 67 HB3 -0.12 0.02 0.08 -0.04 2.79 2.73 1xypA1 ASN 67 HD21 -0.01 -0.04 -0.09 -0.04 7.03 6.85 1xypA1 ASN 67 HD22 -0.05 0.07 -0.00 -0.04 7.74 7.71 1xypA1 PRO 68 HA -0.17 0.06 0.65 -0.51 4.44 4.48 1xypA1 PRO 68 HB2 0.11 0.08 -0.04 -0.04 2.28 2.39 1xypA1 PRO 68 HB3 0.03 -0.01 -0.08 -0.04 2.02 1.92 1xypA1 PRO 68 HG2 -0.10 0.02 0.06 -0.04 2.03 1.98 1xypA1 PRO 68 HG3 -0.19 0.04 -0.17 -0.04 2.03 1.66 1xypA1 PRO 68 HD2 -0.37 0.18 0.10 -0.04 3.68 3.55 1xypA1 PRO 68 HD3 -1.56 0.06 -0.29 -0.04 3.65 1.82 1xypA1 ASN 69 H -0.17 0.69 0.23 -0.55 8.53 8.74 1xypA1 ASN 69 HA -0.06 0.15 0.81 -0.75 4.76 4.91 1xypA1 ASN 69 HB2 -0.18 0.03 -0.10 -0.04 2.88 2.59 1xypA1 ASN 69 HB3 -0.21 -0.06 -0.04 -0.04 2.79 2.44 1xypA1 ASN 69 HD21 -0.06 0.00 0.01 -0.04 7.03 6.94 1xypA1 ASN 69 HD22 -0.12 -0.02 -0.00 -0.04 7.74 7.55 1xypA1 GLY 70 H 0.06 0.25 -0.09 -0.55 8.43 8.10 1xypA1 GLY 70 HA2 0.10 0.05 0.32 -0.51 4.01 3.97 1xypA1 GLY 70 HA3 0.11 0.21 0.99 -0.51 4.01 4.81 1xypA1 ASN 71 H 0.18 0.30 0.15 -0.55 8.53 8.60 1xypA1 ASN 71 HA 0.23 -0.16 0.57 -0.75 4.76 4.64 1xypA1 ASN 71 HB2 0.17 -0.00 0.11 -0.04 2.88 3.12 1xypA1 ASN 71 HB3 0.23 0.35 0.19 -0.04 2.79 3.52 1xypA1 ASN 71 HD21 -0.10 0.01 -0.11 -0.04 7.03 6.78 1xypA1 ASN 71 HD22 0.09 0.06 -0.04 -0.04 7.74 7.81 1xypA1 SER 72 H 0.23 0.16 0.39 -0.55 8.46 8.69 1xypA1 SER 72 HA -0.14 0.17 0.66 -0.75 4.49 4.43 1xypA1 SER 72 HB2 0.49 0.01 -0.37 -0.04 3.95 4.05 1xypA1 SER 72 HB3 0.41 -0.06 -0.09 -0.04 3.93 4.14 1xypA1 TYR 73 H -0.05 0.57 0.35 -0.55 8.29 8.61 1xypA1 TYR 73 HA 0.28 0.20 1.00 -0.75 4.56 5.29 1xypA1 TYR 73 HB2 0.16 -0.04 -0.14 -0.04 3.06 3.00 1xypA1 TYR 73 HB3 0.20 0.06 0.11 -0.04 2.98 3.31 1xypA1 TYR 73 HD2 0.15 0.06 -0.13 -0.04 7.15 7.19 1xypA1 TYR 73 HE2 0.09 0.03 -0.16 -0.04 6.85 6.76 1xypA1 LEU 74 H 0.13 0.74 0.32 -0.55 8.37 9.01 1xypA1 LEU 74 HA -0.09 0.28 0.94 -0.75 4.35 4.72 1xypA1 LEU 74 HB2 -1.18 -0.02 -0.04 -0.04 1.64 0.37 1xypA1 LEU 74 HB3 -0.38 -0.04 0.18 -0.04 1.64 1.35 1xypA1 LEU 74 HG -0.28 -0.04 -0.22 -0.04 1.64 1.06 1xypA1 LEU 74 HD13 -0.11 0.03 -0.11 -0.04 0.93 0.71 1xypA1 LEU 74 HD23 -0.12 0.03 -0.09 -0.04 0.89 0.67 1xypA1 SER 75 H 0.06 0.67 0.28 -0.55 8.46 8.93 1xypA1 SER 75 HA 0.04 0.12 0.97 -0.75 4.49 4.86 1xypA1 SER 75 HB2 0.21 0.02 -0.35 -0.04 3.95 3.80 1xypA1 SER 75 HB3 0.25 -0.00 -0.28 -0.04 3.93 3.85 1xypA1 VAL 76 H 0.09 0.59 0.34 -0.55 8.24 8.71 1xypA1 VAL 76 HA 0.12 0.24 0.86 -0.75 4.13 4.60 1xypA1 VAL 76 HB 0.10 -0.09 0.19 -0.04 2.12 2.28 1xypA1 VAL 76 HG13 0.21 0.00 -0.13 -0.04 0.97 1.01 1xypA1 VAL 76 HG23 0.05 0.00 -0.01 -0.04 0.95 0.95 1xypA1 TYR 77 H 0.15 0.73 0.30 -0.55 8.29 8.92 1xypA1 TYR 77 HA -0.46 0.37 0.96 -0.75 4.56 4.68 1xypA1 TYR 77 HB2 -0.30 -0.03 -0.26 -0.04 3.06 2.42 1xypA1 TYR 77 HB3 -0.10 -0.03 -0.09 -0.04 2.98 2.72 1xypA1 TYR 77 HD2 -0.85 0.01 -0.18 -0.04 7.15 6.09 1xypA1 TYR 77 HE2 -0.25 -0.02 -0.18 -0.04 6.85 6.36 1xypA1 GLY 78 H -1.65 0.51 0.32 -0.55 8.43 7.07 1xypA1 GLY 78 HA2 -0.80 0.05 0.44 -0.51 4.01 3.19 1xypA1 GLY 78 HA3 -0.73 0.10 0.43 -0.51 4.01 3.30 1xypA1 TRP 79 H -0.36 0.44 0.25 -0.55 7.97 7.75 1xypA1 TRP 79 HA -0.41 0.36 1.15 -0.75 4.62 4.96 1xypA1 TRP 79 HB2 -0.58 -0.12 0.06 -0.04 3.23 2.55 1xypA1 TRP 79 HB3 -0.36 0.08 0.08 -0.04 3.23 2.98 1xypA1 TRP 79 HD1 -1.39 -0.05 -0.23 -0.04 7.22 5.52 1xypA1 TRP 79 HE1 -0.15 0.02 -0.14 -0.04 10.20 9.89 1xypA1 TRP 79 HE3 -0.41 0.12 -0.07 -0.04 7.59 7.19 1xypA1 TRP 79 HZ2 -0.14 0.05 -0.09 -0.04 7.44 7.23 1xypA1 TRP 79 HZ3 -1.33 0.03 -0.16 -0.04 7.13 5.63 1xypA1 TRP 79 HH2 -0.60 0.20 -0.00 -0.04 7.19 6.75 1xypA1 SER 80 H 0.11 0.56 0.45 -0.55 8.46 9.04 1xypA1 SER 80 HA -0.00 0.24 0.89 -0.75 4.49 4.87 1xypA1 SER 80 HB2 -0.04 -0.03 -0.16 -0.04 3.95 3.68 1xypA1 SER 80 HB3 0.01 -0.05 0.04 -0.04 3.93 3.88 1xypA1 ARG 81 H -0.02 0.69 0.32 -0.55 8.46 8.90 1xypA1 ARG 81 HA -0.00 0.05 0.73 -0.75 4.34 4.36 1xypA1 ARG 81 HB2 -0.04 0.01 0.04 -0.04 1.90 1.88 1xypA1 ARG 81 HB3 -0.04 -0.02 0.01 -0.04 1.80 1.71 1xypA1 ARG 81 HG2 -0.08 -0.02 -0.09 -0.04 1.67 1.44 1xypA1 ARG 81 HG3 -0.06 -0.03 -0.30 -0.04 1.67 1.24 1xypA1 ARG 81 HD2 -0.06 0.02 -0.09 -0.04 3.22 3.06 1xypA1 ARG 81 HD3 -0.07 0.01 -0.06 -0.04 3.22 3.06 1xypA1 ASN 82 H 0.00 0.07 -0.16 -0.55 8.53 7.89 1xypA1 ASN 82 HA 0.01 -0.01 0.30 -0.75 4.76 4.29 1xypA1 ASN 82 HB2 -0.02 0.08 -0.00 -0.04 2.88 2.90 1xypA1 ASN 82 HB3 -0.01 0.05 0.13 -0.04 2.79 2.92 1xypA1 ASN 82 HD21 -0.02 0.02 -0.05 -0.04 7.03 6.94 1xypA1 ASN 82 HD22 -0.02 0.03 -0.09 -0.04 7.74 7.62 1xypA1 PRO 83 HA 0.03 -0.04 0.29 -0.51 4.44 4.22 1xypA1 PRO 83 HB2 0.09 0.07 -0.14 -0.04 2.28 2.25 1xypA1 PRO 83 HB3 0.05 0.06 0.02 -0.04 2.02 2.12 1xypA1 PRO 83 HG2 0.01 -0.12 -0.20 -0.04 2.03 1.68 1xypA1 PRO 83 HG3 0.02 0.04 -0.09 -0.04 2.03 1.95 1xypA1 PRO 83 HD2 -0.02 0.10 0.15 -0.04 3.68 3.86 1xypA1 PRO 83 HD3 0.00 0.14 0.22 -0.04 3.65 3.97 1xypA1 LEU 84 H 0.07 0.17 0.11 -0.55 8.37 8.17 1xypA1 LEU 84 HA 0.06 0.35 0.72 -0.75 4.35 4.72 1xypA1 LEU 84 HB2 0.03 -0.07 0.15 -0.04 1.64 1.72 1xypA1 LEU 84 HB3 0.12 0.04 0.21 -0.04 1.64 1.97 1xypA1 LEU 84 HG -0.02 0.03 -0.23 -0.04 1.64 1.37 1xypA1 LEU 84 HD13 -0.08 0.03 0.05 -0.04 0.93 0.89 1xypA1 LEU 84 HD23 0.01 0.01 -0.13 -0.04 0.89 0.75 1xypA1 ILE 85 H 0.09 0.47 0.31 -0.55 8.25 8.57 1xypA1 ILE 85 HA 0.13 0.30 0.89 -0.75 4.18 4.74 1xypA1 ILE 85 HB 0.01 -0.08 -0.07 -0.04 1.89 1.70 1xypA1 ILE 85 HG12 0.08 -0.07 -0.87 -0.04 1.49 0.58 1xypA1 ILE 85 HG13 -0.01 -0.04 -0.28 -0.04 1.21 0.84 1xypA1 ILE 85 HG23 0.02 0.00 -0.30 -0.04 0.93 0.61 1xypA1 ILE 85 HD13 0.29 0.04 -0.05 -0.04 0.88 1.11 1xypA1 GLU 86 H -0.17 0.55 0.32 -0.55 8.60 8.75 1xypA1 GLU 86 HA -1.69 0.21 1.00 -0.75 4.29 3.05 1xypA1 GLU 86 HB2 -2.06 -0.03 0.02 -0.04 2.09 -0.02 1xypA1 GLU 86 HB3 -0.44 -0.01 0.15 -0.04 1.99 1.66 1xypA1 GLU 86 HG2 -0.73 0.03 -0.19 -0.04 2.34 1.40 1xypA1 GLU 86 HG3 -1.85 0.01 0.02 -0.04 2.34 0.48 1xypA1 TYR 87 H -1.13 0.64 0.29 -0.55 8.29 7.54 1xypA1 TYR 87 HA -0.41 0.32 1.17 -0.75 4.56 4.89 1xypA1 TYR 87 HB2 -0.08 0.03 -0.05 -0.04 3.06 2.92 1xypA1 TYR 87 HB3 -0.24 -0.05 -0.25 -0.04 2.98 2.40 1xypA1 TYR 87 HD2 0.05 0.02 -0.45 -0.04 7.15 6.73 1xypA1 TYR 87 HE2 0.01 0.02 -0.37 -0.04 6.85 6.48 1xypA1 TYR 88 H 0.02 0.61 0.31 -0.55 8.29 8.68 1xypA1 TYR 88 HA 0.02 0.31 1.01 -0.75 4.56 5.14 1xypA1 TYR 88 HB2 -0.72 -0.00 0.08 -0.04 3.06 2.37 1xypA1 TYR 88 HB3 -0.06 -0.05 -0.15 -0.04 2.98 2.68 1xypA1 TYR 88 HD2 -0.65 0.00 -0.26 -0.04 7.15 6.21 1xypA1 TYR 88 HE2 -0.20 -0.01 -0.19 -0.04 6.85 6.41 1xypA1 ILE 89 H 0.24 0.69 0.18 -0.55 8.25 8.81 1xypA1 ILE 89 HA 0.24 0.18 0.92 -0.75 4.18 4.76 1xypA1 ILE 89 HB 0.02 -0.08 0.23 -0.04 1.89 2.02 1xypA1 ILE 89 HG12 -0.25 0.03 -0.09 -0.04 1.49 1.13 1xypA1 ILE 89 HG13 0.35 -0.03 -0.41 -0.04 1.21 1.08 1xypA1 ILE 89 HG23 -0.42 -0.00 -0.09 -0.04 0.93 0.37 1xypA1 ILE 89 HD13 -0.39 -0.01 -0.12 -0.04 0.88 0.32 1xypA1 VAL 90 H 0.37 0.61 0.17 -0.55 8.24 8.83 1xypA1 VAL 90 HA 0.22 0.07 0.88 -0.75 4.13 4.55 1xypA1 VAL 90 HB 0.28 -0.06 0.20 -0.04 2.12 2.51 1xypA1 VAL 90 HG13 0.24 -0.00 -0.11 -0.04 0.97 1.05 1xypA1 VAL 90 HG23 0.33 -0.00 -0.12 -0.04 0.95 1.11 1xypA1 GLU 91 H 0.10 0.54 0.52 -0.55 8.60 9.22 1xypA1 GLU 91 HA 0.20 0.08 0.71 -0.75 4.29 4.53 1xypA1 GLU 91 HB2 -0.06 0.06 0.06 -0.04 2.09 2.11 1xypA1 GLU 91 HB3 0.24 0.05 0.01 -0.04 1.99 2.25 1xypA1 GLU 91 HG2 0.03 0.03 -0.06 -0.04 2.34 2.31 1xypA1 GLU 91 HG3 -0.18 -0.03 -0.15 -0.04 2.34 1.94 1xypA1 ASN 92 H 0.08 0.38 0.31 -0.55 8.53 8.75 1xypA1 ASN 92 HA -0.31 0.09 0.61 -0.75 4.76 4.40 1xypA1 ASN 92 HB2 0.11 0.30 -0.26 -0.04 2.88 2.98 1xypA1 ASN 92 HB3 0.04 -0.09 -0.04 -0.04 2.79 2.67 1xypA1 ASN 92 HD21 0.22 0.02 -0.10 -0.04 7.03 7.12 1xypA1 ASN 92 HD22 0.29 0.01 -0.34 -0.04 7.74 7.66 1xypA1 PHE 93 H -0.51 0.35 0.24 -0.55 8.34 7.88 1xypA1 PHE 93 HA 0.31 0.08 0.57 -0.75 4.62 4.82 1xypA1 PHE 93 HB2 0.26 0.10 0.26 -0.04 3.15 3.73 1xypA1 PHE 93 HB3 0.14 -0.04 0.11 -0.04 3.06 3.23 1xypA1 PHE 93 HD2 -0.02 0.01 -0.42 -0.04 7.28 6.81 1xypA1 PHE 93 HE2 0.06 0.04 -0.18 -0.04 7.38 7.26 1xypA1 PHE 93 HZ 0.12 -0.00 -0.07 -0.04 7.32 7.33 1xypA1 GLY 94 H 0.45 0.47 0.32 -0.55 8.43 9.12 1xypA1 GLY 94 HA2 0.16 0.14 0.61 -0.51 4.01 4.41 1xypA1 GLY 94 HA3 0.24 0.20 0.57 -0.51 4.01 4.50 1xypA1 THR 95 H 0.23 0.20 -0.08 -0.55 8.28 8.08 1xypA1 THR 95 HA 0.21 0.23 0.57 -0.75 4.39 4.64 1xypA1 THR 95 HB 0.14 0.04 0.06 -0.04 4.32 4.52 1xypA1 THR 95 HG23 0.10 0.01 -0.01 -0.04 1.22 1.28 1xypA1 TYR 96 H 0.34 0.05 -0.17 -0.55 8.29 7.95 1xypA1 TYR 96 HA 0.01 0.21 0.93 -0.75 4.56 4.96 1xypA1 TYR 96 HB2 0.06 0.02 -0.15 -0.04 3.06 2.94 1xypA1 TYR 96 HB3 0.08 -0.09 -0.00 -0.04 2.98 2.92 1xypA1 TYR 96 HD2 0.01 -0.04 -0.14 -0.04 7.15 6.94 1xypA1 TYR 96 HE2 -0.14 -0.01 -0.09 -0.04 6.85 6.57 1xypA1 ASN 97 H -0.50 0.18 0.04 -0.55 8.53 7.71 1xypA1 ASN 97 HA -1.69 0.17 0.54 -0.75 4.76 3.03 1xypA1 ASN 97 HB2 -0.35 0.08 0.05 -0.04 2.88 2.61 1xypA1 ASN 97 HB3 -0.55 -0.04 0.10 -0.04 2.79 2.27 1xypA1 ASN 97 HD21 -0.04 0.03 -0.08 -0.04 7.03 6.91 1xypA1 ASN 97 HD22 -0.01 0.04 -0.04 -0.04 7.74 7.69 1xypA1 PRO 98 HA -0.69 0.11 0.28 -0.51 4.44 3.64 1xypA1 PRO 98 HB2 -1.67 0.03 -0.11 -0.04 2.28 0.50 1xypA1 PRO 98 HB3 -1.49 0.03 -0.01 -0.04 2.02 0.51 1xypA1 PRO 98 HG2 -0.76 -0.01 -0.06 -0.04 2.03 1.17 1xypA1 PRO 98 HG3 -0.57 0.04 -0.01 -0.04 2.03 1.44 1xypA1 PRO 98 HD2 -1.28 0.07 0.18 -0.04 3.68 2.61 1xypA1 PRO 98 HD3 -0.78 0.30 0.22 -0.04 3.65 3.35 1xypA1 SER 99 H -0.95 0.07 -0.45 -0.55 8.46 6.58 1xypA1 SER 99 HA -1.38 0.16 0.40 -0.75 4.49 2.92 1xypA1 SER 99 HB2 -2.17 -0.00 -0.08 -0.04 3.95 1.66 1xypA1 SER 99 HB3 -1.10 -0.02 -0.13 -0.04 3.93 2.64 1xypA1 THR 100 H -0.77 0.35 -0.46 -0.55 8.28 6.85 1xypA1 THR 100 HA -0.33 -0.03 0.41 -0.75 4.39 3.69 1xypA1 THR 100 HB -0.33 0.04 0.06 -0.04 4.32 4.04 1xypA1 THR 100 HG23 -0.04 -0.01 -0.07 -0.04 1.22 1.06 1xypA1 GLY 101 H -0.17 0.12 0.20 -0.55 8.43 8.03 1xypA1 GLY 101 HA2 -0.08 -0.03 0.34 -0.51 4.01 3.72 1xypA1 GLY 101 HA3 -0.11 0.12 0.50 -0.51 4.01 4.01 1xypA1 ALA 102 H -0.31 0.57 -0.31 -0.55 8.40 7.80 1xypA1 ALA 102 HA -0.09 0.12 0.68 -0.75 4.34 4.30 1xypA1 ALA 102 HB3 -0.30 -0.01 -0.08 -0.04 1.41 0.98 1xypA1 THR 103 H 0.01 0.49 0.32 -0.55 8.28 8.54 1xypA1 THR 103 HA 0.03 0.12 0.79 -0.75 4.39 4.58 1xypA1 THR 103 HB -0.04 -0.02 0.19 -0.04 4.32 4.41 1xypA1 THR 103 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.10 1xypA1 LYS 104 H 0.03 0.14 0.17 -0.55 8.42 8.22 1xypA1 LYS 104 HA -0.41 0.20 0.71 -0.75 4.32 4.06 1xypA1 LYS 104 HB2 -0.12 -0.02 0.08 -0.04 1.87 1.77 1xypA1 LYS 104 HB3 -0.08 -0.02 0.16 -0.04 1.79 1.81 1xypA1 LYS 104 HG2 -0.17 -0.01 -0.22 -0.04 1.46 1.02 1xypA1 LYS 104 HG3 -0.52 0.11 0.12 -0.04 1.46 1.12 1xypA1 LYS 104 HD2 -0.15 -0.03 -0.01 -0.04 1.69 1.46 1xypA1 LYS 104 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.53 1xypA1 LYS 104 HE2 -0.07 -0.02 -0.11 -0.04 2.99 2.75 1xypA1 LYS 104 HE3 -0.12 0.08 0.00 -0.04 2.99 2.91 1xypA1 LEU 105 H -0.18 0.60 0.41 -0.55 8.37 8.66 1xypA1 LEU 105 HA -0.04 0.13 0.76 -0.75 4.35 4.44 1xypA1 LEU 105 HB2 -0.02 -0.03 -0.03 -0.04 1.64 1.52 1xypA1 LEU 105 HB3 0.03 -0.00 -0.06 -0.04 1.64 1.56 1xypA1 LEU 105 HG -0.02 0.06 0.01 -0.04 1.64 1.65 1xypA1 LEU 105 HD13 -0.08 0.06 -0.17 -0.04 0.93 0.69 1xypA1 LEU 105 HD23 -0.09 -0.02 -0.14 -0.04 0.89 0.60 1xypA1 GLY 106 H -0.09 0.27 0.27 -0.55 8.43 8.33 1xypA1 GLY 106 HA2 -0.02 0.08 0.33 -0.51 4.01 3.88 1xypA1 GLY 106 HA3 0.02 0.10 0.49 -0.51 4.01 4.11 1xypA1 GLU 107 H 0.03 0.30 0.25 -0.55 8.60 8.62 1xypA1 GLU 107 HA 0.08 0.27 1.05 -0.75 4.29 4.93 1xypA1 GLU 107 HB2 0.03 -0.02 -0.00 -0.04 2.09 2.05 1xypA1 GLU 107 HB3 0.06 -0.01 0.05 -0.04 1.99 2.05 1xypA1 GLU 107 HG2 0.01 0.05 -0.09 -0.04 2.34 2.27 1xypA1 GLU 107 HG3 -0.00 -0.11 -0.45 -0.04 2.34 1.73 1xypA1 VAL 108 H 0.13 0.53 0.36 -0.55 8.24 8.71 1xypA1 VAL 108 HA 0.00 0.13 0.81 -0.75 4.13 4.32 1xypA1 VAL 108 HB -0.01 0.07 -0.20 -0.04 2.12 1.94 1xypA1 VAL 108 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 1xypA1 VAL 108 HG23 -0.22 0.04 -0.11 -0.04 0.95 0.62 1xypA1 THR 109 H -0.01 0.20 0.18 -0.55 8.28 8.10 1xypA1 THR 109 HA 0.12 0.26 1.08 -0.75 4.39 5.10 1xypA1 THR 109 HB 0.00 -0.00 0.15 -0.04 4.32 4.42 1xypA1 THR 109 HG23 0.03 -0.01 -0.21 -0.04 1.22 0.99 1xypA1 SER 110 H 0.20 0.79 0.26 -0.55 8.46 9.16 1xypA1 SER 110 HA -0.03 0.03 0.62 -0.75 4.49 4.36 1xypA1 SER 110 HB2 -0.38 0.08 -0.33 -0.04 3.95 3.28 1xypA1 SER 110 HB3 -0.27 0.04 -0.09 -0.04 3.93 3.57 1xypA1 ASP 111 H 0.03 0.13 0.15 -0.55 8.40 8.16 1xypA1 ASP 111 HA 0.05 0.01 0.40 -0.75 4.63 4.35 1xypA1 ASP 111 HB2 0.20 0.12 -0.06 -0.04 2.71 2.93 1xypA1 ASP 111 HB3 0.11 0.11 0.28 -0.04 2.70 3.16 1xypA1 GLY 112 H 0.06 -0.00 -0.13 -0.55 8.43 7.82 1xypA1 GLY 112 HA2 0.04 -0.03 0.29 -0.51 4.01 3.80 1xypA1 GLY 112 HA3 0.05 0.15 0.51 -0.51 4.01 4.21 1xypA1 SER 113 H 0.13 0.28 -0.19 -0.55 8.46 8.13 1xypA1 SER 113 HA 0.02 0.07 0.57 -0.75 4.49 4.40 1xypA1 SER 113 HB2 0.00 0.18 -0.10 -0.04 3.95 4.00 1xypA1 SER 113 HB3 -0.06 0.06 -0.02 -0.04 3.93 3.86 1xypA1 VAL 114 H 0.01 0.13 0.20 -0.55 8.24 8.04 1xypA1 VAL 114 HA 0.13 0.15 0.87 -0.75 4.13 4.53 1xypA1 VAL 114 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 1xypA1 VAL 114 HG13 0.07 0.00 -0.14 -0.04 0.97 0.86 1xypA1 VAL 114 HG23 0.04 -0.00 -0.02 -0.04 0.95 0.93 1xypA1 TYR 115 H 0.29 0.69 0.39 -0.55 8.29 9.11 1xypA1 TYR 115 HA 0.17 0.27 0.84 -0.75 4.56 5.09 1xypA1 TYR 115 HB2 0.18 0.00 0.04 -0.04 3.06 3.24 1xypA1 TYR 115 HB3 0.28 -0.04 -0.23 -0.04 2.98 2.95 1xypA1 TYR 115 HD2 0.19 -0.00 -0.45 -0.04 7.15 6.84 1xypA1 TYR 115 HE2 0.15 0.19 -0.14 -0.04 6.85 7.01 1xypA1 ASP 116 H 0.26 0.55 0.25 -0.55 8.40 8.91 1xypA1 ASP 116 HA 0.05 0.17 0.94 -0.75 4.63 5.04 1xypA1 ASP 116 HB2 0.29 -0.01 0.13 -0.04 2.71 3.08 1xypA1 ASP 116 HB3 -0.15 0.05 0.04 -0.04 2.70 2.60 1xypA1 ILE 117 H -0.08 0.73 0.39 -0.55 8.25 8.74 1xypA1 ILE 117 HA 0.27 0.38 1.03 -0.75 4.18 5.11 1xypA1 ILE 117 HB 0.07 -0.18 0.05 -0.04 1.89 1.79 1xypA1 ILE 117 HG12 0.52 0.01 -0.15 -0.04 1.49 1.82 1xypA1 ILE 117 HG13 0.23 -0.04 -0.31 -0.04 1.21 1.05 1xypA1 ILE 117 HG23 0.27 0.03 -0.10 -0.04 0.93 1.09 1xypA1 ILE 117 HD13 0.21 -0.02 -0.36 -0.04 0.88 0.67 1xypA1 TYR 118 H 0.29 0.56 0.40 -0.55 8.29 8.99 1xypA1 TYR 118 HA -0.04 0.34 1.05 -0.75 4.56 5.16 1xypA1 TYR 118 HB2 -0.04 -0.07 -0.14 -0.04 3.06 2.77 1xypA1 TYR 118 HB3 -0.12 -0.03 -0.13 -0.04 2.98 2.65 1xypA1 TYR 118 HD2 -0.02 0.04 -0.45 -0.04 7.15 6.67 1xypA1 TYR 118 HE2 -0.03 0.02 -0.15 -0.04 6.85 6.64 1xypA1 ARG 119 H 0.02 0.41 0.35 -0.55 8.46 8.68 1xypA1 ARG 119 HA -0.26 0.34 0.99 -0.75 4.34 4.66 1xypA1 ARG 119 HB2 -0.68 0.01 -0.16 -0.04 1.90 1.04 1xypA1 ARG 119 HB3 -0.32 -0.00 0.04 -0.04 1.80 1.48 1xypA1 ARG 119 HG2 -0.39 -0.03 -0.09 -0.04 1.67 1.11 1xypA1 ARG 119 HG3 -1.13 0.02 0.03 -0.04 1.67 0.55 1xypA1 ARG 119 HD2 -1.24 -0.05 -0.09 -0.04 3.22 1.80 1xypA1 ARG 119 HD3 -0.72 0.04 -0.08 -0.04 3.22 2.43 1xypA1 THR 120 H -0.00 0.51 0.41 -0.55 8.28 8.65 1xypA1 THR 120 HA 0.04 0.12 0.72 -0.75 4.39 4.50 1xypA1 THR 120 HB 0.02 0.02 -0.10 -0.04 4.32 4.22 1xypA1 THR 120 HG23 0.24 0.01 -0.12 -0.04 1.22 1.31 1xypA1 GLN 121 H 0.04 0.19 0.17 -0.55 8.47 8.32 1xypA1 GLN 121 HA -0.09 0.21 1.09 -0.75 4.36 4.81 1xypA1 GLN 121 HB2 0.03 -0.02 -0.02 -0.04 2.15 2.10 1xypA1 GLN 121 HB3 -0.07 -0.01 0.05 -0.04 2.02 1.95 1xypA1 GLN 121 HG2 -0.28 0.03 -0.30 -0.04 2.40 1.81 1xypA1 GLN 121 HG3 -0.62 0.00 -0.16 -0.04 2.39 1.57 1xypA1 GLN 121 HE21 -0.18 0.00 -0.08 -0.04 6.97 6.67 1xypA1 GLN 121 HE22 -0.65 -0.00 -0.13 -0.04 7.69 6.86 1xypA1 ARG 122 H -0.43 0.84 0.35 -0.55 8.46 8.66 1xypA1 ARG 122 HA -0.20 0.13 0.82 -0.75 4.34 4.34 1xypA1 ARG 122 HB2 -1.48 -0.05 0.14 -0.04 1.90 0.47 1xypA1 ARG 122 HB3 -0.37 0.02 0.01 -0.04 1.80 1.42 1xypA1 ARG 122 HG2 -0.22 -0.03 -0.23 -0.04 1.67 1.15 1xypA1 ARG 122 HG3 -0.17 -0.01 -0.13 -0.04 1.67 1.32 1xypA1 ARG 122 HD2 -0.06 0.08 -0.15 -0.04 3.22 3.05 1xypA1 ARG 122 HD3 0.06 -0.01 -0.18 -0.04 3.22 3.05 1xypA1 VAL 123 H -0.13 0.23 0.08 -0.55 8.24 7.87 1xypA1 VAL 123 HA -0.14 0.06 0.98 -0.75 4.13 4.28 1xypA1 VAL 123 HB -0.06 0.03 0.09 -0.04 2.12 2.14 1xypA1 VAL 123 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.75 1xypA1 VAL 123 HG23 -0.10 0.01 -0.13 -0.04 0.95 0.69 1xypA1 ASN 124 H -0.04 0.09 -0.03 -0.55 8.53 8.00 1xypA1 ASN 124 HA 0.03 -0.01 0.17 -0.75 4.76 4.19 1xypA1 ASN 124 HB2 -0.00 0.07 -0.19 -0.04 2.88 2.71 1xypA1 ASN 124 HB3 0.01 -0.01 0.15 -0.04 2.79 2.91 1xypA1 ASN 124 HD21 -0.00 -0.00 -0.05 -0.04 7.03 6.93 1xypA1 ASN 124 HD22 -0.00 0.02 -0.06 -0.04 7.74 7.66 1xypA1 GLN 125 H 0.06 0.52 -0.03 -0.55 8.47 8.48 1xypA1 GLN 125 HA 0.08 0.20 0.83 -0.75 4.36 4.72 1xypA1 GLN 125 HB2 0.05 -0.02 -0.10 -0.04 2.15 2.03 1xypA1 GLN 125 HB3 0.18 0.06 0.03 -0.04 2.02 2.25 1xypA1 GLN 125 HG2 -0.07 -0.03 -0.44 -0.04 2.40 1.82 1xypA1 GLN 125 HG3 -0.04 -0.06 -0.07 -0.04 2.39 2.18 1xypA1 GLN 125 HE21 0.02 -0.07 -0.00 -0.04 6.97 6.88 1xypA1 GLN 125 HE22 -0.01 0.29 -0.07 -0.04 7.69 7.86 1xypA1 PRO 126 HA 0.03 0.01 0.33 -0.51 4.44 4.31 1xypA1 PRO 126 HB2 -0.01 -0.00 -0.04 -0.04 2.28 2.19 1xypA1 PRO 126 HB3 -0.02 0.03 0.01 -0.04 2.02 1.99 1xypA1 PRO 126 HG2 0.06 0.04 0.03 -0.04 2.03 2.12 1xypA1 PRO 126 HG3 0.05 0.05 0.02 -0.04 2.03 2.11 1xypA1 PRO 126 HD2 0.12 0.09 0.16 -0.04 3.68 4.00 1xypA1 PRO 126 HD3 0.09 0.19 0.20 -0.04 3.65 4.09 1xypA1 SER 127 H -0.12 0.21 0.14 -0.55 8.46 8.14 1xypA1 SER 127 HA -0.55 0.15 0.52 -0.75 4.49 3.86 1xypA1 SER 127 HB2 -0.80 -0.10 0.06 -0.04 3.95 3.07 1xypA1 SER 127 HB3 -0.20 0.17 -0.31 -0.04 3.93 3.55 1xypA1 ILE 128 H -1.55 0.19 0.08 -0.55 8.25 6.43 1xypA1 ILE 128 HA -0.49 0.11 0.37 -0.75 4.18 3.42 1xypA1 ILE 128 HB -0.43 0.04 0.07 -0.04 1.89 1.52 1xypA1 ILE 128 HG12 -0.97 -0.04 0.03 -0.04 1.49 0.47 1xypA1 ILE 128 HG13 -0.42 0.05 -0.26 -0.04 1.21 0.54 1xypA1 ILE 128 HG23 -1.40 -0.00 -0.00 -0.04 0.93 -0.51 1xypA1 ILE 128 HD13 -0.31 0.01 -0.11 -0.04 0.88 0.44 1xypA1 ILE 129 H -0.36 0.03 -0.43 -0.55 8.25 6.94 1xypA1 ILE 129 HA -0.15 0.26 0.92 -0.75 4.18 4.45 1xypA1 ILE 129 HB -0.09 0.03 0.11 -0.04 1.89 1.89 1xypA1 ILE 129 HG12 -0.16 -0.08 -0.10 -0.04 1.49 1.11 1xypA1 ILE 129 HG13 -0.08 0.11 -0.38 -0.04 1.21 0.82 1xypA1 ILE 129 HG23 -0.16 -0.02 -0.15 -0.04 0.93 0.57 1xypA1 ILE 129 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.75 1xypA1 GLY 130 H -0.19 0.26 -0.23 -0.55 8.43 7.72 1xypA1 GLY 130 HA2 -0.07 0.03 0.25 -0.51 4.01 3.71 1xypA1 GLY 130 HA3 -0.05 0.23 0.84 -0.51 4.01 4.52 1xypA1 THR 131 H -0.01 0.12 0.09 -0.55 8.28 7.93 1xypA1 THR 131 HA 0.05 0.17 0.28 -0.75 4.39 4.14 1xypA1 THR 131 HB 0.02 -0.02 0.10 -0.04 4.32 4.37 1xypA1 THR 131 HG23 0.03 0.01 -0.22 -0.04 1.22 1.00 1xypA1 ALA 132 H 0.16 0.69 0.28 -0.55 8.40 8.99 1xypA1 ALA 132 HA 0.07 0.09 0.61 -0.75 4.34 4.36 1xypA1 ALA 132 HB3 0.13 0.02 -0.21 -0.04 1.41 1.30 1xypA1 THR 133 H 0.10 0.23 0.19 -0.55 8.28 8.25 1xypA1 THR 133 HA -0.14 0.35 1.14 -0.75 4.39 4.98 1xypA1 THR 133 HB -0.03 -0.00 0.19 -0.04 4.32 4.43 1xypA1 THR 133 HG23 -0.16 0.03 -0.06 -0.04 1.22 0.99 1xypA1 PHE 134 H -0.62 0.61 0.36 -0.55 8.34 8.14 1xypA1 PHE 134 HA -0.11 0.10 0.74 -0.75 4.62 4.61 1xypA1 PHE 134 HB2 0.07 0.22 0.06 -0.04 3.15 3.46 1xypA1 PHE 134 HB3 0.07 -0.02 -0.18 -0.04 3.06 2.88 1xypA1 PHE 134 HD2 0.03 0.04 -0.48 -0.04 7.28 6.83 1xypA1 PHE 134 HE2 0.03 0.07 -0.24 -0.04 7.38 7.21 1xypA1 PHE 134 HZ 0.24 0.11 -0.13 -0.04 7.32 7.49 1xypA1 TYR 135 H 0.24 0.24 0.25 -0.55 8.29 8.47 1xypA1 TYR 135 HA -0.04 0.20 0.94 -0.75 4.56 4.91 1xypA1 TYR 135 HB2 0.17 -0.02 0.07 -0.04 3.06 3.23 1xypA1 TYR 135 HB3 -0.05 0.04 -0.08 -0.04 2.98 2.85 1xypA1 TYR 135 HD2 0.01 0.06 -0.16 -0.04 7.15 7.02 1xypA1 TYR 135 HE2 -0.00 -0.00 -0.10 -0.04 6.85 6.70 1xypA1 GLN 136 H 0.11 0.65 0.41 -0.55 8.47 9.09 1xypA1 GLN 136 HA -0.06 0.30 0.94 -0.75 4.36 4.79 1xypA1 GLN 136 HB2 0.07 -0.02 -0.07 -0.04 2.15 2.09 1xypA1 GLN 136 HB3 0.15 -0.07 0.13 -0.04 2.02 2.19 1xypA1 GLN 136 HG2 -0.46 0.03 -0.16 -0.04 2.40 1.77 1xypA1 GLN 136 HG3 -0.09 -0.01 -0.05 -0.04 2.39 2.20 1xypA1 GLN 136 HE21 0.23 -0.00 -0.12 -0.04 6.97 7.04 1xypA1 GLN 136 HE22 0.16 -0.01 -0.12 -0.04 7.69 7.68 1xypA1 TYR 137 H -0.14 0.47 0.32 -0.55 8.29 8.39 1xypA1 TYR 137 HA -0.25 0.29 1.14 -0.75 4.56 4.99 1xypA1 TYR 137 HB2 -0.76 -0.05 0.04 -0.04 3.06 2.25 1xypA1 TYR 137 HB3 -1.72 0.00 -0.08 -0.04 2.98 1.14 1xypA1 TYR 137 HD2 -0.59 -0.01 -0.15 -0.04 7.15 6.35 1xypA1 TYR 137 HE2 -0.16 0.02 -0.11 -0.04 6.85 6.56 1xypA1 TRP 138 H 0.06 0.63 0.31 -0.55 7.97 8.43 1xypA1 TRP 138 HA 0.15 0.26 1.11 -0.75 4.62 5.39 1xypA1 TRP 138 HB2 0.11 -0.08 -0.02 -0.04 3.23 3.20 1xypA1 TRP 138 HB3 0.05 -0.01 -0.17 -0.04 3.23 3.05 1xypA1 TRP 138 HD1 -0.13 0.05 -0.44 -0.04 7.22 6.66 1xypA1 TRP 138 HE1 -0.15 0.00 -0.24 -0.04 10.20 9.78 1xypA1 TRP 138 HE3 -0.25 -0.02 -0.18 -0.04 7.59 7.10 1xypA1 TRP 138 HZ2 -0.34 0.01 -0.16 -0.04 7.44 6.90 1xypA1 TRP 138 HZ3 -1.08 -0.04 -0.15 -0.04 7.13 5.82 1xypA1 TRP 138 HH2 -1.00 -0.02 -0.15 -0.04 7.19 5.98 1xypA1 SER 139 H 0.55 0.66 0.33 -0.55 8.46 9.45 1xypA1 SER 139 HA 0.58 0.22 0.75 -0.75 4.49 5.29 1xypA1 SER 139 HB2 0.43 -0.00 0.20 -0.04 3.95 4.54 1xypA1 SER 139 HB3 0.31 -0.02 -0.05 -0.04 3.93 4.13 1xypA1 VAL 140 H 0.49 0.73 0.16 -0.55 8.24 9.07 1xypA1 VAL 140 HA 0.37 0.14 1.04 -0.75 4.13 4.92 1xypA1 VAL 140 HB 0.31 -0.02 0.11 -0.04 2.12 2.48 1xypA1 VAL 140 HG13 0.20 0.03 -0.15 -0.04 0.97 1.01 1xypA1 VAL 140 HG23 0.09 -0.02 -0.21 -0.04 0.95 0.77 1xypA1 ARG 141 H 0.23 0.66 0.19 -0.55 8.46 8.99 1xypA1 ARG 141 HA -0.78 0.01 0.48 -0.75 4.34 3.30 1xypA1 ARG 141 HB2 -0.11 0.05 0.10 -0.04 1.90 1.90 1xypA1 ARG 141 HB3 0.06 0.05 0.01 -0.04 1.80 1.87 1xypA1 ARG 141 HG2 -0.16 -0.16 -0.14 -0.04 1.67 1.17 1xypA1 ARG 141 HG3 -0.84 -0.06 -0.03 -0.04 1.67 0.70 1xypA1 ARG 141 HD2 0.19 -0.10 -0.03 -0.04 3.22 3.24 1xypA1 ARG 141 HD3 0.12 0.11 0.05 -0.04 3.22 3.46 1xypA1 ARG 142 H -0.18 0.44 0.33 -0.55 8.46 8.50 1xypA1 ARG 142 HA 0.04 0.09 0.62 -0.75 4.34 4.33 1xypA1 ARG 142 HB2 -0.04 -0.03 0.25 -0.04 1.90 2.03 1xypA1 ARG 142 HB3 -0.03 -0.03 0.07 -0.04 1.80 1.77 1xypA1 ARG 142 HG2 0.05 -0.01 0.01 -0.04 1.67 1.69 1xypA1 ARG 142 HG3 0.03 0.12 -0.01 -0.04 1.67 1.77 1xypA1 ARG 142 HD2 0.02 -0.07 0.01 -0.04 3.22 3.13 1xypA1 ARG 142 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 1xypA1 ASN 143 H -0.08 0.08 0.02 -0.55 8.53 8.00 1xypA1 ASN 143 HA -0.14 0.12 0.81 -0.75 4.76 4.79 1xypA1 ASN 143 HB2 -0.02 0.01 0.22 -0.04 2.88 3.05 1xypA1 ASN 143 HB3 -0.02 0.07 0.08 -0.04 2.79 2.87 1xypA1 ASN 143 HD21 -0.01 -0.06 0.12 -0.04 7.03 7.03 1xypA1 ASN 143 HD22 -0.00 0.19 0.19 -0.04 7.74 8.07 1xypA1 HIS 144 H -0.36 0.14 0.10 -0.55 8.41 7.75 1xypA1 HIS 144 HA 0.00 0.29 0.45 -0.75 4.63 4.62 1xypA1 HIS 144 HB2 -0.05 -0.05 0.14 -0.04 3.26 3.27 1xypA1 HIS 144 HB3 -0.03 -0.04 0.17 -0.04 3.20 3.26 1xypA1 HIS 144 HD2 -0.32 0.03 0.09 -0.04 6.97 6.73 1xypA1 HIS 144 HE1 -0.03 0.08 -0.02 -0.04 7.75 7.74 1xypA1 ARG 145 H 0.19 0.58 0.35 -0.55 8.46 9.03 1xypA1 ARG 145 HA 0.13 0.07 0.68 -0.75 4.34 4.46 1xypA1 ARG 145 HB2 0.10 -0.10 0.18 -0.04 1.90 2.05 1xypA1 ARG 145 HB3 0.10 0.13 -0.07 -0.04 1.80 1.92 1xypA1 ARG 145 HG2 0.20 0.11 0.03 -0.04 1.67 1.97 1xypA1 ARG 145 HG3 0.33 -0.10 -0.24 -0.04 1.67 1.61 1xypA1 ARG 145 HD2 0.07 0.22 0.07 -0.04 3.22 3.54 1xypA1 ARG 145 HD3 0.11 0.03 0.02 -0.04 3.22 3.34 1xypA1 SER 146 H 0.14 0.13 0.20 -0.55 8.46 8.38 1xypA1 SER 146 HA 0.33 0.19 0.82 -0.75 4.49 5.08 1xypA1 SER 146 HB2 0.15 0.02 0.10 -0.04 3.95 4.18 1xypA1 SER 146 HB3 0.22 0.02 0.03 -0.04 3.93 4.16 1xypA1 SER 147 H 0.03 0.18 0.11 -0.55 8.46 8.23 1xypA1 SER 147 HA -0.63 0.27 0.58 -0.75 4.49 3.97 1xypA1 SER 147 HB2 -0.16 0.06 0.32 -0.04 3.95 4.13 1xypA1 SER 147 HB3 -0.04 -0.04 -0.01 -0.04 3.93 3.80 1xypA1 GLY 148 H -0.87 0.69 0.42 -0.55 8.43 8.12 1xypA1 GLY 148 HA2 -0.18 0.00 0.34 -0.51 4.01 3.66 1xypA1 GLY 148 HA3 -0.21 0.16 0.70 -0.51 4.01 4.15 1xypA1 SER 149 H 0.01 0.27 0.21 -0.55 8.46 8.40 1xypA1 SER 149 HA 0.10 0.35 1.05 -0.75 4.49 5.24 1xypA1 SER 149 HB2 0.01 -0.01 -0.10 -0.04 3.95 3.81 1xypA1 SER 149 HB3 0.03 -0.04 0.07 -0.04 3.93 3.95 1xypA1 VAL 150 H 0.18 0.85 0.30 -0.55 8.24 9.02 1xypA1 VAL 150 HA 0.13 0.16 0.89 -0.75 4.13 4.57 1xypA1 VAL 150 HB 0.15 0.02 0.13 -0.04 2.12 2.37 1xypA1 VAL 150 HG13 -0.06 -0.03 -0.24 -0.04 0.97 0.61 1xypA1 VAL 150 HG23 0.29 0.02 -0.19 -0.04 0.95 1.03 1xypA1 ASN 151 H 0.02 0.22 0.02 -0.55 8.53 8.24 1xypA1 ASN 151 HA -0.07 0.17 0.78 -0.75 4.76 4.90 1xypA1 ASN 151 HB2 -0.04 0.07 0.08 -0.04 2.88 2.95 1xypA1 ASN 151 HB3 -0.09 -0.03 0.23 -0.04 2.79 2.86 1xypA1 ASN 151 HD21 -0.08 0.06 0.01 -0.04 7.03 6.98 1xypA1 ASN 151 HD22 -0.06 0.02 0.04 -0.04 7.74 7.70 1xypA1 THR 152 H -0.16 0.60 0.11 -0.55 8.28 8.29 1xypA1 THR 152 HA -0.48 0.01 0.23 -0.75 4.39 3.40 1xypA1 THR 152 HB -1.12 -0.01 -0.02 -0.04 4.32 3.12 1xypA1 THR 152 HG23 -0.12 0.03 -0.03 -0.04 1.22 1.06 1xypA1 ALA 153 H -0.24 0.11 -0.37 -0.55 8.40 7.35 1xypA1 ALA 153 HA -0.18 0.23 0.45 -0.75 4.34 4.08 1xypA1 ALA 153 HB3 -0.11 0.00 0.08 -0.04 1.41 1.33 1xypA1 ASN 154 H -0.28 0.30 -0.20 -0.55 8.53 7.81 1xypA1 ASN 154 HA -0.25 0.06 0.37 -0.75 4.76 4.18 1xypA1 ASN 154 HB2 -0.42 0.09 0.11 -0.04 2.88 2.62 1xypA1 ASN 154 HB3 -0.38 0.06 0.03 -0.04 2.79 2.46 1xypA1 ASN 154 HD21 -0.10 -0.01 0.09 -0.04 7.03 6.97 1xypA1 ASN 154 HD22 -0.15 -0.07 0.14 -0.04 7.74 7.62 1xypA1 HIS 155 H -0.57 0.25 -0.33 -0.55 8.41 7.22 1xypA1 HIS 155 HA -0.68 0.07 0.44 -0.75 4.63 3.71 1xypA1 HIS 155 HB2 -1.14 0.10 0.05 -0.04 3.26 2.23 1xypA1 HIS 155 HB3 -1.49 0.00 -0.09 -0.04 3.20 1.57 1xypA1 HIS 155 HD2 -0.50 0.07 -0.16 -0.04 6.97 6.34 1xypA1 HIS 155 HE1 -2.21 0.04 -0.18 -0.04 7.75 5.36 1xypA1 PHE 156 H -0.81 0.58 -0.00 -0.55 8.34 7.55 1xypA1 PHE 156 HA -0.53 0.01 0.33 -0.75 4.62 3.69 1xypA1 PHE 156 HB2 -0.25 0.09 0.12 -0.04 3.15 3.07 1xypA1 PHE 156 HB3 -0.20 -0.03 0.01 -0.04 3.06 2.80 1xypA1 PHE 156 HD2 -0.58 0.09 -0.10 -0.04 7.28 6.65 1xypA1 PHE 156 HE2 -0.49 0.02 -0.11 -0.04 7.38 6.76 1xypA1 PHE 156 HZ -0.28 -0.01 -0.14 -0.04 7.32 6.84 1xypA1 ASN 157 H -0.20 0.64 -0.19 -0.55 8.53 8.24 1xypA1 ASN 157 HA -0.04 0.05 0.39 -0.75 4.76 4.41 1xypA1 ASN 157 HB2 -0.14 0.08 0.12 -0.04 2.88 2.89 1xypA1 ASN 157 HB3 -0.07 -0.03 0.01 -0.04 2.79 2.65 1xypA1 ASN 157 HD21 -0.07 -0.07 -0.04 -0.04 7.03 6.82 1xypA1 ASN 157 HD22 -0.10 -0.05 -0.10 -0.04 7.74 7.44 1xypA1 ALA 158 H -0.24 0.41 -0.24 -0.55 8.40 7.78 1xypA1 ALA 158 HA -0.03 0.03 0.40 -0.75 4.34 3.99 1xypA1 ALA 158 HB3 -0.12 0.02 0.08 -0.04 1.41 1.34 1xypA1 TRP 159 H -0.11 0.59 -0.22 -0.55 7.97 7.68 1xypA1 TRP 159 HA 0.04 0.02 0.31 -0.75 4.62 4.24 1xypA1 TRP 159 HB2 -0.09 0.11 0.04 -0.04 3.23 3.24 1xypA1 TRP 159 HB3 -0.32 -0.09 -0.06 -0.04 3.23 2.72 1xypA1 TRP 159 HD1 0.12 -0.04 -0.18 -0.04 7.22 7.08 1xypA1 TRP 159 HE1 0.21 -0.01 -0.19 -0.04 10.20 10.17 1xypA1 TRP 159 HE3 -0.18 -0.00 -0.17 -0.04 7.59 7.20 1xypA1 TRP 159 HZ2 0.13 0.02 -0.25 -0.04 7.44 7.30 1xypA1 TRP 159 HZ3 -0.45 -0.02 -0.23 -0.04 7.13 6.40 1xypA1 TRP 159 HH2 0.13 -0.03 -0.31 -0.04 7.19 6.94 1xypA1 ALA 160 H 0.08 0.41 -0.32 -0.55 8.40 8.03 1xypA1 ALA 160 HA 0.03 0.60 0.54 -0.75 4.34 4.76 1xypA1 ALA 160 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1xypA1 GLN 161 H 0.04 0.45 -0.16 -0.55 8.47 8.25 1xypA1 GLN 161 HA 0.02 0.02 0.44 -0.75 4.36 4.08 1xypA1 GLN 161 HB2 0.03 0.16 0.15 -0.04 2.15 2.44 1xypA1 GLN 161 HB3 0.02 -0.06 0.09 -0.04 2.02 2.03 1xypA1 GLN 161 HG2 -0.00 -0.06 0.05 -0.04 2.40 2.35 1xypA1 GLN 161 HG3 -0.00 0.14 0.08 -0.04 2.39 2.57 1xypA1 GLN 161 HE21 -0.03 -0.06 -0.04 -0.04 6.97 6.79 1xypA1 GLN 161 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.56 1xypA1 GLN 162 H 0.10 0.24 -0.63 -0.55 8.47 7.64 1xypA1 GLN 162 HA 0.05 0.13 0.69 -0.75 4.36 4.48 1xypA1 GLN 162 HB2 0.18 0.04 0.07 -0.04 2.15 2.41 1xypA1 GLN 162 HB3 0.09 -0.06 0.12 -0.04 2.02 2.14 1xypA1 GLN 162 HG2 0.12 0.22 -0.06 -0.04 2.40 2.64 1xypA1 GLN 162 HG3 0.13 -0.14 -0.16 -0.04 2.39 2.18 1xypA1 GLN 162 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.90 1xypA1 GLN 162 HE22 0.05 -0.01 -0.10 -0.04 7.69 7.58 1xypA1 GLY 163 H 0.04 0.48 -0.52 -0.55 8.43 7.89 1xypA1 GLY 163 HA2 0.02 -0.01 0.27 -0.51 4.01 3.78 1xypA1 GLY 163 HA3 0.03 0.11 0.73 -0.51 4.01 4.37 1xypA1 LEU 164 H 0.03 0.51 -0.12 -0.55 8.37 8.25 1xypA1 LEU 164 HA -0.05 0.05 0.53 -0.75 4.35 4.12 1xypA1 LEU 164 HB2 -0.71 0.01 -0.08 -0.04 1.64 0.82 1xypA1 LEU 164 HB3 -0.18 -0.01 -0.29 -0.04 1.64 1.12 1xypA1 LEU 164 HG -0.20 -0.09 -0.43 -0.04 1.64 0.88 1xypA1 LEU 164 HD13 -0.19 -0.04 -0.14 -0.04 0.93 0.52 1xypA1 LEU 164 HD23 -1.01 -0.02 -0.18 -0.04 0.89 -0.35 1xypA1 THR 165 H -0.05 0.14 -0.06 -0.55 8.28 7.76 1xypA1 THR 165 HA -0.04 0.15 0.78 -0.75 4.39 4.52 1xypA1 THR 165 HB -0.02 0.05 0.07 -0.04 4.32 4.37 1xypA1 THR 165 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 1xypA1 LEU 166 H -0.11 0.09 -0.12 -0.55 8.37 7.68 1xypA1 LEU 166 HA -0.10 -0.00 0.24 -0.75 4.35 3.74 1xypA1 LEU 166 HB2 -0.25 0.01 -0.07 -0.04 1.64 1.29 1xypA1 LEU 166 HB3 -0.24 -0.01 -0.15 -0.04 1.64 1.20 1xypA1 LEU 166 HG -0.17 -0.01 -0.11 -0.04 1.64 1.31 1xypA1 LEU 166 HD13 -0.85 -0.00 -0.14 -0.04 0.93 -0.10 1xypA1 LEU 166 HD23 -0.17 -0.00 -0.19 -0.04 0.89 0.49 1xypA1 GLY 167 H -0.07 0.03 -0.12 -0.55 8.43 7.73 1xypA1 GLY 167 HA2 -0.05 0.15 0.87 -0.51 4.01 4.48 1xypA1 GLY 167 HA3 -0.04 0.36 0.35 -0.51 4.01 4.17 1xypA1 THR 168 H -0.04 0.71 0.27 -0.55 8.28 8.67 1xypA1 THR 168 HA -0.04 0.14 0.86 -0.75 4.39 4.59 1xypA1 THR 168 HB -0.03 -0.08 0.13 -0.04 4.32 4.30 1xypA1 THR 168 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.03 1xypA1 MET 169 H -0.05 0.17 0.13 -0.55 8.47 8.17 1xypA1 MET 169 HA -0.03 0.10 0.68 -0.75 4.52 4.51 1xypA1 MET 169 HB2 -0.02 0.13 0.01 -0.04 2.15 2.22 1xypA1 MET 169 HB3 -0.00 0.02 -0.14 -0.04 2.03 1.86 1xypA1 MET 169 HG2 -0.10 0.07 -0.10 -0.04 2.63 2.45 1xypA1 MET 169 HG3 -0.09 -0.15 -0.36 -0.04 2.56 1.92 1xypA1 MET 169 HE3 -0.44 -0.01 -0.25 -0.04 2.10 1.36 1xypA1 ASP 170 H -0.03 0.60 0.23 -0.55 8.40 8.66 1xypA1 ASP 170 HA -0.05 0.14 0.71 -0.75 4.63 4.67 1xypA1 ASP 170 HB2 -0.09 0.02 -0.08 -0.04 2.71 2.52 1xypA1 ASP 170 HB3 -0.17 -0.02 0.14 -0.04 2.70 2.60 1xypA1 TYR 171 H -0.10 0.07 0.15 -0.55 8.29 7.85 1xypA1 TYR 171 HA -0.11 0.19 0.53 -0.75 4.56 4.42 1xypA1 TYR 171 HB2 -0.08 0.07 0.02 -0.04 3.06 3.03 1xypA1 TYR 171 HB3 -0.49 -0.02 0.08 -0.04 2.98 2.51 1xypA1 TYR 171 HD2 0.03 0.02 -0.17 -0.04 7.15 6.99 1xypA1 TYR 171 HE2 0.06 0.01 -0.17 -0.04 6.85 6.71 1xypA1 GLN 172 H 0.35 0.58 0.23 -0.55 8.47 9.08 1xypA1 GLN 172 HA 0.16 0.20 0.79 -0.75 4.36 4.76 1xypA1 GLN 172 HB2 0.22 0.05 -0.17 -0.04 2.15 2.20 1xypA1 GLN 172 HB3 0.35 -0.06 0.19 -0.04 2.02 2.46 1xypA1 GLN 172 HG2 0.33 0.00 -0.14 -0.04 2.40 2.55 1xypA1 GLN 172 HG3 0.35 0.04 -0.07 -0.04 2.39 2.66 1xypA1 GLN 172 HE21 0.29 0.27 0.07 -0.04 6.97 7.55 1xypA1 GLN 172 HE22 0.47 -0.00 -0.09 -0.04 7.69 8.03 1xypA1 ILE 173 H 0.27 0.70 0.27 -0.55 8.25 8.94 1xypA1 ILE 173 HA 0.33 0.20 0.95 -0.75 4.18 4.90 1xypA1 ILE 173 HB 0.11 0.09 -0.38 -0.04 1.89 1.67 1xypA1 ILE 173 HG12 0.43 0.06 -0.16 -0.04 1.49 1.78 1xypA1 ILE 173 HG13 0.23 -0.04 -0.50 -0.04 1.21 0.86 1xypA1 ILE 173 HG23 0.32 -0.03 -0.51 -0.04 0.93 0.66 1xypA1 ILE 173 HD13 0.12 -0.02 -0.32 -0.04 0.88 0.62 1xypA1 VAL 174 H 0.17 0.71 0.33 -0.55 8.24 8.90 1xypA1 VAL 174 HA 0.11 0.18 0.96 -0.75 4.13 4.63 1xypA1 VAL 174 HB 0.25 0.02 0.23 -0.04 2.12 2.58 1xypA1 VAL 174 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 1xypA1 VAL 174 HG23 0.20 -0.01 -0.04 -0.04 0.95 1.06 1xypA1 ALA 175 H 0.10 0.76 0.27 -0.55 8.40 8.98 1xypA1 ALA 175 HA 0.04 0.30 1.07 -0.75 4.34 4.99 1xypA1 ALA 175 HB3 0.02 -0.03 -0.25 -0.04 1.41 1.11 1xypA1 VAL 176 H 0.17 0.71 0.35 -0.55 8.24 8.93 1xypA1 VAL 176 HA 0.09 0.29 1.04 -0.75 4.13 4.79 1xypA1 VAL 176 HB 0.35 -0.01 0.12 -0.04 2.12 2.54 1xypA1 VAL 176 HG13 0.12 -0.01 -0.23 -0.04 0.97 0.81 1xypA1 VAL 176 HG23 0.31 -0.01 -0.08 -0.04 0.95 1.13 1xypA1 GLU 177 H -0.05 0.61 0.31 -0.55 8.60 8.92 1xypA1 GLU 177 HA -0.54 0.32 1.07 -0.75 4.29 4.38 1xypA1 GLU 177 HB2 -0.05 -0.04 -0.06 -0.04 2.09 1.91 1xypA1 GLU 177 HB3 -0.04 -0.09 0.06 -0.04 1.99 1.88 1xypA1 GLU 177 HG2 -0.32 -0.06 -0.25 -0.04 2.34 1.67 1xypA1 GLU 177 HG3 -0.20 0.30 0.13 -0.04 2.34 2.52 1xypA1 GLY 178 H -1.46 0.50 0.28 -0.55 8.43 7.21 1xypA1 GLY 178 HA2 -0.37 0.20 0.94 -0.51 4.01 4.27 1xypA1 GLY 178 HA3 -1.04 -0.01 0.21 -0.51 4.01 2.66 1xypA1 TYR 179 H 0.07 0.65 0.06 -0.55 8.29 8.52 1xypA1 TYR 179 HA -0.05 0.11 0.75 -0.75 4.56 4.61 1xypA1 TYR 179 HB2 -0.09 -0.02 -0.24 -0.04 3.06 2.66 1xypA1 TYR 179 HB3 0.00 -0.03 0.04 -0.04 2.98 2.96 1xypA1 TYR 179 HD2 0.08 -0.02 -0.04 -0.04 7.15 7.13 1xypA1 TYR 179 HE2 0.07 -0.01 -0.06 -0.04 6.85 6.82 1xypA1 PHE 180 H -0.53 0.50 -0.24 -0.55 8.34 7.52 1xypA1 PHE 180 HA -0.15 0.44 0.20 -0.75 4.62 4.35 1xypA1 PHE 180 HB2 -0.31 0.03 -0.13 -0.04 3.15 2.70 1xypA1 PHE 180 HB3 -0.17 0.01 0.15 -0.04 3.06 3.01 1xypA1 PHE 180 HD2 -0.95 0.00 -0.12 -0.04 7.28 6.17 1xypA1 PHE 180 HE2 -0.31 0.01 -0.01 -0.04 7.38 7.03 1xypA1 PHE 180 HZ -0.11 -0.01 0.04 -0.04 7.32 7.20 1xypA1 SER 181 H 0.23 0.06 -0.14 -0.55 8.46 8.07 1xypA1 SER 181 HA 0.15 0.18 0.75 -0.75 4.49 4.82 1xypA1 SER 181 HB2 0.23 0.10 0.12 -0.04 3.95 4.36 1xypA1 SER 181 HB3 0.23 -0.02 -0.08 -0.04 3.93 4.02 1xypA1 SER 182 H 0.04 0.57 0.25 -0.55 8.46 8.77 1xypA1 SER 182 HA -0.41 0.08 0.51 -0.75 4.49 3.92 1xypA1 SER 182 HB2 -0.17 0.06 0.12 -0.04 3.95 3.91 1xypA1 SER 182 HB3 -0.27 0.15 0.29 -0.04 3.93 4.06 1xypA1 GLY 183 H -1.02 0.72 0.39 -0.55 8.43 7.97 1xypA1 GLY 183 HA2 -0.66 0.11 0.37 -0.51 4.01 3.31 1xypA1 GLY 183 HA3 -1.48 0.04 0.79 -0.51 4.01 2.84 1xypA1 SER 184 H -0.45 0.60 0.27 -0.55 8.46 8.34 1xypA1 SER 184 HA 0.00 0.27 0.78 -0.75 4.49 4.78 1xypA1 SER 184 HB2 -0.03 0.02 0.14 -0.04 3.95 4.04 1xypA1 SER 184 HB3 -0.14 0.03 0.04 -0.04 3.93 3.81 1xypA1 ALA 185 H 0.21 0.57 0.36 -0.55 8.40 8.99 1xypA1 ALA 185 HA 0.18 0.22 0.65 -0.75 4.34 4.64 1xypA1 ALA 185 HB3 0.44 -0.00 -0.00 -0.04 1.41 1.80 1xypA1 SER 186 H 0.03 0.72 0.29 -0.55 8.46 8.95 1xypA1 SER 186 HA -0.18 0.25 0.95 -0.75 4.49 4.76 1xypA1 SER 186 HB2 -0.04 -0.01 -0.01 -0.04 3.95 3.85 1xypA1 SER 186 HB3 -0.04 -0.12 0.25 -0.04 3.93 3.98 1xypA1 ILE 187 H -0.59 0.61 0.34 -0.55 8.25 8.05 1xypA1 ILE 187 HA -0.08 0.29 1.15 -0.75 4.18 4.78 1xypA1 ILE 187 HB -0.93 -0.01 0.07 -0.04 1.89 0.99 1xypA1 ILE 187 HG12 -0.21 -0.13 -0.29 -0.04 1.49 0.82 1xypA1 ILE 187 HG13 -0.05 -0.01 -0.16 -0.04 1.21 0.96 1xypA1 ILE 187 HG23 0.12 0.00 -0.15 -0.04 0.93 0.87 1xypA1 ILE 187 HD13 0.10 0.03 -0.30 -0.04 0.88 0.68 1xypA1 THR 188 H 0.01 0.69 0.43 -0.55 8.28 8.87 1xypA1 THR 188 HA -0.04 0.26 0.84 -0.75 4.39 4.69 1xypA1 THR 188 HB 0.01 -0.06 0.11 -0.04 4.32 4.33 1xypA1 THR 188 HG23 -0.03 0.00 -0.17 -0.04 1.22 0.99 1xypA1 VAL 189 H -0.06 0.61 0.23 -0.55 8.24 8.46 1xypA1 VAL 189 HA 0.17 0.31 1.00 -0.75 4.13 4.87 1xypA1 VAL 189 HB -0.25 0.00 0.16 -0.04 2.12 1.99 1xypA1 VAL 189 HG13 0.16 0.00 0.07 -0.04 0.97 1.16 1xypA1 VAL 189 HG23 0.21 0.04 0.07 -0.04 0.95 1.23 1xypA1 SER 190 H 0.29 0.61 0.25 -0.55 8.46 9.06 1xypA1 SER 190 HA 0.35 0.16 0.32 -0.75 4.49 4.56 1xypA1 SER 190 HB2 0.22 0.00 0.10 -0.04 3.95 4.23 1xypA1 SER 190 HB3 0.12 0.12 -0.15 -0.04 3.93 3.98