============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 4 1.000 5.111 27.962 16.132 -99.200 -91.000 TYR 6 0.840 9.724 23.517 13.217 -99.200 -91.000 HIS 12 0.900 19.344 24.016 1.124 -99.200 -91.000 TYR 19 0.840 2.460 19.776 -1.956 -99.200 -91.000 PHE 37 1.000 6.114 28.734 6.698 -99.200 -91.000 PHE 41 1.000 15.886 25.577 4.739 -99.200 -91.000 PHE 56 1.000 9.654 14.347 31.210 -99.200 -91.000 TYR 89 0.840 12.602 13.495 4.871 -99.200 -91.000 PHE 100 1.000 7.812 22.410 17.108 -99.200 -91.000 TRP 107 1.040 5.558 22.785 27.497 -99.200 -91.000 TRP6 107 1.020 5.131 24.150 25.615 -99.200 -91.000 HIS 109 0.900 4.606 13.003 31.242 -99.200 -91.000 PHE 111 1.000 -3.494 16.333 29.741 -99.200 -91.000 PHE 117 1.000 -9.814 25.055 18.214 -99.200 -91.000 TYR 135 0.840 5.467 10.393 17.004 -99.200 -91.000 PHE 140 1.000 2.266 18.506 17.889 -99.200 -91.000 TYR 142 0.840 -0.311 11.663 26.900 -99.200 -91.000 HIS 148 0.900 -8.696 18.637 7.600 -99.200 -91.000 TYR 168 0.840 -12.865 25.604 1.880 -99.200 -91.000 TYR 180 0.840 -9.566 22.010 24.257 -99.200 -91.000 TYR 185 0.840 -5.289 9.448 22.949 -99.200 -91.000 TYR 190 0.840 -7.772 15.362 34.029 -99.200 -91.000 TYR 200 0.840 5.283 10.864 39.334 -99.200 -91.000 HIS 204 0.900 7.850 14.691 39.220 -99.200 -91.000 PHE 205 1.000 8.082 21.783 36.366 -99.200 -91.000 TYR 208 0.840 2.065 23.101 34.713 -99.200 -91.000 TRP 209 1.040 -0.582 17.586 36.247 -99.200 -91.000 TRP6 209 1.020 -2.440 16.170 35.874 -99.200 -91.000 PHE 215 1.000 -2.521 16.202 41.152 -99.200 -91.000 TRP 223 1.040 -7.185 22.365 34.688 -99.200 -91.000 TRP6 223 1.020 -5.978 23.066 32.779 -99.200 -91.000 TYR 224 0.840 -9.345 25.731 27.536 -99.200 -91.000 TYR 225 0.840 -14.390 25.323 27.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oysA1 ASN 2 HA 0.04 -0.02 0.20 -0.75 4.76 4.23 2oysA1 ASN 2 HB2 0.05 -0.03 -0.01 -0.04 2.88 2.84 2oysA1 ASN 2 HB3 0.06 -0.11 0.17 -0.04 2.79 2.87 2oysA1 ASN 2 HD21 0.03 0.06 0.10 -0.04 7.03 7.18 2oysA1 ASN 2 HD22 0.03 -0.03 0.11 -0.04 7.74 7.81 2oysA1 LYS 3 H 0.06 0.16 0.19 -0.55 8.42 8.28 2oysA1 LYS 3 HA 0.07 0.26 0.93 -0.75 4.32 4.82 2oysA1 LYS 3 HB2 0.08 0.04 0.25 -0.04 1.87 2.20 2oysA1 LYS 3 HB3 0.10 0.01 0.01 -0.04 1.79 1.86 2oysA1 LYS 3 HG2 0.06 -0.03 -0.01 -0.04 1.46 1.45 2oysA1 LYS 3 HG3 0.06 -0.02 0.04 -0.04 1.46 1.49 2oysA1 LYS 3 HD2 0.08 0.01 -0.12 -0.04 1.69 1.61 2oysA1 LYS 3 HD3 0.06 -0.09 -0.03 -0.04 1.68 1.58 2oysA1 LYS 3 HE2 0.05 0.21 0.09 -0.04 2.99 3.30 2oysA1 LYS 3 HE3 0.05 -0.04 0.02 -0.04 2.99 2.97 2oysA1 ILE 4 H 0.08 0.72 0.36 -0.55 8.25 8.86 2oysA1 ILE 4 HA 0.11 0.25 1.14 -0.75 4.18 4.92 2oysA1 ILE 4 HB 0.05 -0.07 0.02 -0.04 1.89 1.86 2oysA1 ILE 4 HG12 0.06 0.02 -0.16 -0.04 1.49 1.37 2oysA1 ILE 4 HG13 0.06 0.07 -0.46 -0.04 1.21 0.83 2oysA1 ILE 4 HG23 0.04 -0.03 -0.30 -0.04 0.93 0.60 2oysA1 ILE 4 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.68 2oysA1 PHE 5 H 0.23 0.75 0.40 -0.55 8.34 9.17 2oysA1 PHE 5 HA 0.05 0.12 1.01 -0.75 4.62 5.04 2oysA1 PHE 5 HB2 0.08 0.09 -0.02 -0.04 3.15 3.26 2oysA1 PHE 5 HB3 0.08 0.03 0.18 -0.04 3.06 3.30 2oysA1 PHE 5 HD2 0.09 -0.04 -0.16 -0.04 7.28 7.12 2oysA1 PHE 5 HE2 0.14 -0.08 -0.12 -0.04 7.38 7.28 2oysA1 PHE 5 HZ 0.29 -0.11 -0.10 -0.04 7.32 7.36 2oysA1 ILE 6 H -0.63 0.78 0.42 -0.55 8.25 8.28 2oysA1 ILE 6 HA -0.25 0.28 1.14 -0.75 4.18 4.60 2oysA1 ILE 6 HB -0.63 -0.08 0.08 -0.04 1.89 1.22 2oysA1 ILE 6 HG12 -0.12 0.07 -0.27 -0.04 1.49 1.12 2oysA1 ILE 6 HG13 -0.12 0.04 -0.40 -0.04 1.21 0.69 2oysA1 ILE 6 HG23 -0.59 -0.02 -0.15 -0.04 0.93 0.12 2oysA1 ILE 6 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 2oysA1 TYR 7 H -0.25 0.65 0.37 -0.55 8.29 8.51 2oysA1 TYR 7 HA -0.43 0.41 1.00 -0.75 4.56 4.79 2oysA1 TYR 7 HB2 -0.22 0.06 -0.10 -0.04 3.06 2.76 2oysA1 TYR 7 HB3 -0.54 -0.02 0.11 -0.04 2.98 2.48 2oysA1 TYR 7 HD2 -0.23 -0.02 -0.21 -0.04 7.15 6.64 2oysA1 TYR 7 HE2 0.04 -0.08 -0.29 -0.04 6.85 6.48 2oysA1 ALA 8 H -0.74 0.57 0.30 -0.55 8.40 7.98 2oysA1 ALA 8 HA -0.25 0.18 0.98 -0.75 4.34 4.50 2oysA1 ALA 8 HB3 -0.16 -0.02 -0.01 -0.04 1.41 1.18 2oysA1 GLY 9 H -0.13 0.64 0.23 -0.55 8.43 8.62 2oysA1 GLY 9 HA2 -0.13 0.15 0.55 -0.51 4.01 4.07 2oysA1 GLY 9 HA3 0.08 -0.05 0.32 -0.51 4.01 3.85 2oysA1 VAL 10 H -0.15 0.57 0.21 -0.55 8.24 8.32 2oysA1 VAL 10 HA 0.05 -0.01 0.71 -0.75 4.13 4.12 2oysA1 VAL 10 HB -0.01 0.09 -0.20 -0.04 2.12 1.96 2oysA1 VAL 10 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 2oysA1 VAL 10 HG23 0.15 -0.05 0.07 -0.04 0.95 1.08 2oysA1 ARG 11 H 0.07 0.06 0.19 -0.55 8.46 8.23 2oysA1 ARG 11 HA -0.48 0.27 0.84 -0.75 4.34 4.21 2oysA1 ARG 11 HB2 -0.00 -0.09 0.08 -0.04 1.90 1.84 2oysA1 ARG 11 HB3 0.00 0.05 0.04 -0.04 1.80 1.86 2oysA1 ARG 11 HG2 -0.18 0.10 0.05 -0.04 1.67 1.60 2oysA1 ARG 11 HG3 -0.18 -0.02 -0.09 -0.04 1.67 1.35 2oysA1 ARG 11 HD2 -0.01 -0.08 0.00 -0.04 3.22 3.10 2oysA1 ARG 11 HD3 -0.02 0.07 0.01 -0.04 3.22 3.24 2oysA1 ASN 12 H 0.16 -0.06 0.07 -0.55 8.53 8.16 2oysA1 ASN 12 HA 0.16 0.15 0.64 -0.75 4.76 4.96 2oysA1 ASN 12 HB2 0.12 0.06 0.12 -0.04 2.88 3.15 2oysA1 ASN 12 HB3 0.18 -0.09 0.17 -0.04 2.79 3.01 2oysA1 ASN 12 HD21 0.07 0.14 -0.23 -0.04 7.03 6.97 2oysA1 ASN 12 HD22 0.14 -0.08 -0.06 -0.04 7.74 7.70 2oysA1 HIS 13 H 0.29 0.23 0.21 -0.55 8.41 8.59 2oysA1 HIS 13 HA 0.06 0.13 0.34 -0.75 4.63 4.40 2oysA1 HIS 13 HB2 0.03 -0.04 0.10 -0.04 3.26 3.31 2oysA1 HIS 13 HB3 -0.05 0.07 0.06 -0.04 3.20 3.23 2oysA1 HIS 13 HD2 -0.00 0.02 0.03 -0.04 6.97 6.97 2oysA1 HIS 13 HE1 0.24 0.02 0.05 -0.04 7.75 8.02 2oysA1 ASN 14 H 0.12 -0.00 -0.28 -0.55 8.53 7.82 2oysA1 ASN 14 HA 0.03 0.29 0.71 -0.75 4.76 5.04 2oysA1 ASN 14 HB2 0.04 -0.06 0.01 -0.04 2.88 2.83 2oysA1 ASN 14 HB3 0.02 0.04 0.12 -0.04 2.79 2.93 2oysA1 ASN 14 HD21 0.01 0.06 -0.03 -0.04 7.03 7.04 2oysA1 ASN 14 HD22 0.01 -0.04 -0.00 -0.04 7.74 7.67 2oysA1 SER 15 H 0.13 0.50 -0.54 -0.55 8.46 8.00 2oysA1 SER 15 HA 0.10 -0.04 0.34 -0.75 4.49 4.14 2oysA1 SER 15 HB2 0.16 -0.03 0.13 -0.04 3.95 4.16 2oysA1 SER 15 HB3 0.14 0.22 0.07 -0.04 3.93 4.32 2oysA1 LYS 16 H 0.06 0.13 0.20 -0.55 8.42 8.26 2oysA1 LYS 16 HA -0.11 0.21 0.53 -0.75 4.32 4.21 2oysA1 LYS 16 HB2 0.10 -0.07 0.05 -0.04 1.87 1.91 2oysA1 LYS 16 HB3 -0.02 0.05 0.03 -0.04 1.79 1.81 2oysA1 LYS 16 HG2 0.03 -0.01 0.09 -0.04 1.46 1.53 2oysA1 LYS 16 HG3 0.04 0.01 0.02 -0.04 1.46 1.49 2oysA1 LYS 16 HD2 -0.09 0.01 0.01 -0.04 1.69 1.57 2oysA1 LYS 16 HD3 -0.08 0.04 -0.04 -0.04 1.68 1.57 2oysA1 LYS 16 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2oysA1 LYS 16 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.95 2oysA1 THR 17 H 0.08 0.02 -0.08 -0.55 8.28 7.75 2oysA1 THR 17 HA 0.16 0.12 0.25 -0.75 4.39 4.17 2oysA1 THR 17 HB 0.03 -0.05 -0.06 -0.04 4.32 4.20 2oysA1 THR 17 HG23 -0.01 0.03 -0.36 -0.04 1.22 0.83 2oysA1 LEU 18 H 0.07 0.02 -0.41 -0.55 8.37 7.50 2oysA1 LEU 18 HA 0.11 0.08 0.31 -0.75 4.35 4.09 2oysA1 LEU 18 HB2 0.13 -0.08 -0.02 -0.04 1.64 1.63 2oysA1 LEU 18 HB3 0.07 0.18 -0.02 -0.04 1.64 1.83 2oysA1 LEU 18 HG 0.04 0.04 -0.23 -0.04 1.64 1.45 2oysA1 LEU 18 HD13 0.21 -0.00 -0.04 -0.04 0.93 1.06 2oysA1 LEU 18 HD23 0.11 0.03 -0.07 -0.04 0.89 0.92 2oysA1 GLU 19 H -0.02 0.29 -0.37 -0.55 8.60 7.96 2oysA1 GLU 19 HA -0.06 0.07 0.31 -0.75 4.29 3.86 2oysA1 GLU 19 HB2 -0.11 0.12 0.09 -0.04 2.09 2.15 2oysA1 GLU 19 HB3 -0.29 0.04 0.13 -0.04 1.99 1.84 2oysA1 GLU 19 HG2 -0.24 -0.01 -0.17 -0.04 2.34 1.89 2oysA1 GLU 19 HG3 -0.12 0.01 0.00 -0.04 2.34 2.19 2oysA1 TYR 20 H 0.01 0.60 -0.16 -0.55 8.29 8.19 2oysA1 TYR 20 HA 0.01 0.06 0.40 -0.75 4.56 4.27 2oysA1 TYR 20 HB2 0.01 0.02 0.03 -0.04 3.06 3.08 2oysA1 TYR 20 HB3 0.00 0.00 -0.09 -0.04 2.98 2.86 2oysA1 TYR 20 HD2 0.00 -0.02 -0.14 -0.04 7.15 6.96 2oysA1 TYR 20 HE2 0.00 -0.03 -0.09 -0.04 6.85 6.69 2oysA1 THR 21 H 0.14 0.48 -0.31 -0.55 8.28 8.05 2oysA1 THR 21 HA 0.09 0.04 0.36 -0.75 4.39 4.12 2oysA1 THR 21 HB 0.20 0.07 0.06 -0.04 4.32 4.61 2oysA1 THR 21 HG23 -0.12 -0.01 -0.18 -0.04 1.22 0.87 2oysA1 LYS 22 H 0.13 0.64 -0.16 -0.55 8.42 8.48 2oysA1 LYS 22 HA 0.09 0.03 0.37 -0.75 4.32 4.05 2oysA1 LYS 22 HB2 -0.04 0.11 0.10 -0.04 1.87 2.00 2oysA1 LYS 22 HB3 -0.13 -0.02 -0.03 -0.04 1.79 1.58 2oysA1 LYS 22 HG2 -0.52 -0.03 -0.04 -0.04 1.46 0.83 2oysA1 LYS 22 HG3 0.02 0.17 -0.01 -0.04 1.46 1.60 2oysA1 LYS 22 HD2 -0.10 -0.03 -0.13 -0.04 1.69 1.39 2oysA1 LYS 22 HD3 -0.20 0.02 -0.06 -0.04 1.68 1.40 2oysA1 LYS 22 HE2 -0.30 0.02 -0.08 -0.04 2.99 2.59 2oysA1 LYS 22 HE3 -0.07 -0.07 -0.11 -0.04 2.99 2.69 2oysA1 ARG 23 H 0.06 0.46 -0.26 -0.55 8.46 8.16 2oysA1 ARG 23 HA 0.01 0.02 0.37 -0.75 4.34 3.99 2oysA1 ARG 23 HB2 0.03 0.03 0.09 -0.04 1.90 2.00 2oysA1 ARG 23 HB3 0.12 0.10 0.16 -0.04 1.80 2.14 2oysA1 ARG 23 HG2 0.09 -0.06 -0.05 -0.04 1.67 1.60 2oysA1 ARG 23 HG3 0.05 0.02 -0.20 -0.04 1.67 1.50 2oysA1 ARG 23 HD2 0.01 -0.01 0.07 -0.04 3.22 3.25 2oysA1 ARG 23 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2oysA1 LEU 24 H 0.09 0.51 -0.24 -0.55 8.37 8.19 2oysA1 LEU 24 HA 0.02 0.02 0.37 -0.75 4.35 4.00 2oysA1 LEU 24 HB2 0.04 -0.01 0.07 -0.04 1.64 1.70 2oysA1 LEU 24 HB3 0.06 0.11 0.10 -0.04 1.64 1.87 2oysA1 LEU 24 HG 0.01 0.02 -0.26 -0.04 1.64 1.36 2oysA1 LEU 24 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.85 2oysA1 LEU 24 HD23 -0.00 -0.02 -0.13 -0.04 0.89 0.70 2oysA1 SER 25 H 0.12 0.49 -0.21 -0.55 8.46 8.32 2oysA1 SER 25 HA 0.07 0.02 0.36 -0.75 4.49 4.19 2oysA1 SER 25 HB2 0.34 0.01 0.05 -0.04 3.95 4.31 2oysA1 SER 25 HB3 0.13 0.11 0.10 -0.04 3.93 4.22 2oysA1 SER 26 H 0.03 0.56 -0.19 -0.55 8.46 8.31 2oysA1 SER 26 HA -0.00 0.01 0.36 -0.75 4.49 4.10 2oysA1 SER 26 HB2 -0.00 0.10 0.12 -0.04 3.95 4.12 2oysA1 SER 26 HB3 -0.01 -0.05 0.00 -0.04 3.93 3.83 2oysA1 ILE 27 H 0.01 0.51 -0.19 -0.55 8.25 8.03 2oysA1 ILE 27 HA -0.01 0.02 0.39 -0.75 4.18 3.82 2oysA1 ILE 27 HB -0.03 0.10 0.13 -0.04 1.89 2.05 2oysA1 ILE 27 HG12 -0.02 -0.05 -0.01 -0.04 1.49 1.38 2oysA1 ILE 27 HG13 -0.00 0.22 0.07 -0.04 1.21 1.45 2oysA1 ILE 27 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.65 2oysA1 ILE 27 HD13 -0.03 -0.04 -0.05 -0.04 0.88 0.73 2oysA1 ILE 28 H 0.00 0.51 -0.13 -0.55 8.25 8.07 2oysA1 ILE 28 HA -0.01 0.02 0.36 -0.75 4.18 3.80 2oysA1 ILE 28 HB 0.02 0.09 0.15 -0.04 1.89 2.10 2oysA1 ILE 28 HG12 -0.02 -0.05 -0.01 -0.04 1.49 1.37 2oysA1 ILE 28 HG13 -0.01 0.14 0.08 -0.04 1.21 1.37 2oysA1 ILE 28 HG23 0.01 -0.00 -0.20 -0.04 0.93 0.70 2oysA1 ILE 28 HD13 0.01 -0.04 -0.15 -0.04 0.88 0.66 2oysA1 SER 29 H 0.02 0.56 -0.05 -0.55 8.46 8.43 2oysA1 SER 29 HA 0.01 0.18 0.45 -0.75 4.49 4.38 2oysA1 SER 29 HB2 0.01 -0.02 0.13 -0.04 3.95 4.03 2oysA1 SER 29 HB3 0.02 -0.06 0.11 -0.04 3.93 3.96 2oysA1 SER 30 H 0.00 0.32 -0.52 -0.55 8.46 7.72 2oysA1 SER 30 HA 0.00 0.04 0.57 -0.75 4.49 4.35 2oysA1 SER 30 HB2 0.00 -0.12 0.11 -0.04 3.95 3.89 2oysA1 SER 30 HB3 -0.00 0.11 0.12 -0.04 3.93 4.12 2oysA1 ARG 31 H 0.01 0.37 -0.27 -0.55 8.46 8.02 2oysA1 ARG 31 HA 0.01 0.12 0.90 -0.75 4.34 4.62 2oysA1 ARG 31 HB2 0.01 0.11 0.06 -0.04 1.90 2.04 2oysA1 ARG 31 HB3 0.03 -0.09 0.07 -0.04 1.80 1.77 2oysA1 ARG 31 HG2 0.02 -0.06 -0.05 -0.04 1.67 1.54 2oysA1 ARG 31 HG3 0.01 0.00 -0.21 -0.04 1.67 1.42 2oysA1 ARG 31 HD2 0.01 -0.09 -0.08 -0.04 3.22 3.02 2oysA1 ARG 31 HD3 -0.02 0.06 -0.12 -0.04 3.22 3.10 2oysA1 ASN 32 H 0.01 0.30 0.04 -0.55 8.53 8.34 2oysA1 ASN 32 HA 0.01 0.12 0.84 -0.75 4.76 4.98 2oysA1 ASN 32 HB2 0.01 -0.01 -0.15 -0.04 2.88 2.70 2oysA1 ASN 32 HB3 0.02 0.02 -0.08 -0.04 2.79 2.70 2oysA1 ASN 32 HD21 0.02 -0.06 -0.15 -0.04 7.03 6.79 2oysA1 ASN 32 HD22 0.01 0.37 0.03 -0.04 7.74 8.11 2oysA1 ASN 33 H 0.01 0.18 0.08 -0.55 8.53 8.26 2oysA1 ASN 33 HA 0.02 0.12 0.75 -0.75 4.76 4.89 2oysA1 ASN 33 HB2 0.01 -0.02 0.06 -0.04 2.88 2.89 2oysA1 ASN 33 HB3 0.01 0.00 0.21 -0.04 2.79 2.97 2oysA1 ASN 33 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.93 2oysA1 ASN 33 HD22 0.02 0.01 0.05 -0.04 7.74 7.78 2oysA1 VAL 34 H 0.02 0.26 0.15 -0.55 8.24 8.13 2oysA1 VAL 34 HA 0.03 0.33 0.89 -0.75 4.13 4.62 2oysA1 VAL 34 HB 0.04 0.09 -0.03 -0.04 2.12 2.18 2oysA1 VAL 34 HG13 0.03 0.02 -0.34 -0.04 0.97 0.63 2oysA1 VAL 34 HG23 0.03 -0.03 -0.24 -0.04 0.95 0.67 2oysA1 ASP 35 H 0.04 0.73 0.21 -0.55 8.40 8.84 2oysA1 ASP 35 HA 0.04 0.09 0.83 -0.75 4.63 4.84 2oysA1 ASP 35 HB2 0.04 0.02 0.00 -0.04 2.71 2.73 2oysA1 ASP 35 HB3 0.06 -0.00 0.16 -0.04 2.70 2.87 2oysA1 ILE 36 H 0.05 0.21 0.11 -0.55 8.25 8.07 2oysA1 ILE 36 HA 0.06 0.33 1.03 -0.75 4.18 4.85 2oysA1 ILE 36 HB 0.06 -0.03 0.08 -0.04 1.89 1.96 2oysA1 ILE 36 HG12 0.05 0.03 -0.12 -0.04 1.49 1.41 2oysA1 ILE 36 HG13 0.05 -0.00 -0.27 -0.04 1.21 0.95 2oysA1 ILE 36 HG23 0.09 -0.03 -0.26 -0.04 0.93 0.69 2oysA1 ILE 36 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.82 2oysA1 SER 37 H 0.04 0.73 0.36 -0.55 8.46 9.04 2oysA1 SER 37 HA 0.07 0.12 0.86 -0.75 4.49 4.79 2oysA1 SER 37 HB2 0.13 0.06 -0.02 -0.04 3.95 4.08 2oysA1 SER 37 HB3 0.14 -0.02 0.23 -0.04 3.93 4.23 2oysA1 PHE 38 H 0.14 0.22 0.04 -0.55 8.34 8.19 2oysA1 PHE 38 HA -0.18 0.15 0.81 -0.75 4.62 4.65 2oysA1 PHE 38 HB2 -0.06 0.03 -0.02 -0.04 3.15 3.06 2oysA1 PHE 38 HB3 -0.05 -0.01 0.12 -0.04 3.06 3.08 2oysA1 PHE 38 HD2 -0.06 0.00 -0.30 -0.04 7.28 6.88 2oysA1 PHE 38 HE2 -0.06 0.01 -0.24 -0.04 7.38 7.05 2oysA1 PHE 38 HZ -0.05 -0.07 -0.23 -0.04 7.32 6.93 2oysA1 ARG 39 H -0.39 0.83 0.37 -0.55 8.46 8.72 2oysA1 ARG 39 HA 0.10 0.16 1.03 -0.75 4.34 4.88 2oysA1 ARG 39 HB2 0.03 0.10 0.11 -0.04 1.90 2.09 2oysA1 ARG 39 HB3 0.27 -0.07 -0.05 -0.04 1.80 1.91 2oysA1 ARG 39 HG2 0.13 0.04 -0.13 -0.04 1.67 1.67 2oysA1 ARG 39 HG3 0.01 0.00 -0.40 -0.04 1.67 1.25 2oysA1 ARG 39 HD2 0.48 0.03 -0.09 -0.04 3.22 3.59 2oysA1 ARG 39 HD3 0.28 -0.07 -0.09 -0.04 3.22 3.30 2oysA1 THR 40 H 0.08 0.23 0.24 -0.55 8.28 8.28 2oysA1 THR 40 HA -0.54 0.26 0.78 -0.75 4.39 4.14 2oysA1 THR 40 HB -0.06 0.13 0.29 -0.04 4.32 4.64 2oysA1 THR 40 HG23 0.18 0.00 -0.23 -0.04 1.22 1.12 2oysA1 PRO 41 HA 0.02 0.29 0.56 -0.51 4.44 4.79 2oysA1 PRO 41 HB2 -0.43 0.05 0.05 -0.04 2.28 1.91 2oysA1 PRO 41 HB3 -0.10 0.02 0.13 -0.04 2.02 2.02 2oysA1 PRO 41 HG2 -0.12 -0.14 -0.03 -0.04 2.03 1.69 2oysA1 PRO 41 HG3 0.04 0.05 0.06 -0.04 2.03 2.14 2oysA1 PRO 41 HD2 -0.29 0.31 0.39 -0.04 3.68 4.05 2oysA1 PRO 41 HD3 -0.39 0.30 0.38 -0.04 3.65 3.90 2oysA1 PHE 42 H -0.04 -0.01 -0.47 -0.55 8.34 7.27 2oysA1 PHE 42 HA 0.00 0.14 0.55 -0.75 4.62 4.56 2oysA1 PHE 42 HB2 -0.02 -0.04 0.01 -0.04 3.15 3.07 2oysA1 PHE 42 HB3 -0.04 0.06 0.01 -0.04 3.06 3.04 2oysA1 PHE 42 HD2 -0.05 0.02 0.00 -0.04 7.28 7.21 2oysA1 PHE 42 HE2 -0.07 -0.01 -0.11 -0.04 7.38 7.15 2oysA1 PHE 42 HZ 0.15 -0.07 -0.60 -0.04 7.32 6.76 2oysA1 ASN 43 H 0.13 0.16 -0.06 -0.55 8.53 8.22 2oysA1 ASN 43 HA 0.09 0.25 0.93 -0.75 4.76 5.29 2oysA1 ASN 43 HB2 0.08 0.04 0.17 -0.04 2.88 3.13 2oysA1 ASN 43 HB3 0.09 -0.02 -0.07 -0.04 2.79 2.75 2oysA1 ASN 43 HD21 0.17 0.41 0.20 -0.04 7.03 7.76 2oysA1 ASN 43 HD22 0.08 -0.02 0.04 -0.04 7.74 7.80 2oysA1 SER 44 H 0.10 0.32 0.01 -0.55 8.46 8.34 2oysA1 SER 44 HA 0.10 0.16 0.83 -0.75 4.49 4.83 2oysA1 SER 44 HB2 0.22 -0.00 -0.06 -0.04 3.95 4.07 2oysA1 SER 44 HB3 0.19 -0.02 -0.11 -0.04 3.93 3.95 2oysA1 GLU 45 H 0.08 0.17 0.09 -0.55 8.60 8.39 2oysA1 GLU 45 HA 0.06 0.21 0.93 -0.75 4.29 4.73 2oysA1 GLU 45 HB2 0.04 -0.00 0.16 -0.04 2.09 2.25 2oysA1 GLU 45 HB3 0.03 -0.02 0.00 -0.04 1.99 1.96 2oysA1 GLU 45 HG2 0.04 0.02 -0.04 -0.04 2.34 2.31 2oysA1 GLU 45 HG3 0.05 0.04 -0.27 -0.04 2.34 2.11 2oysA1 LEU 46 H 0.06 0.29 0.01 -0.55 8.37 8.19 2oysA1 LEU 46 HA 0.01 0.06 0.85 -0.75 4.35 4.52 2oysA1 LEU 46 HB2 0.10 -0.02 0.01 -0.04 1.64 1.68 2oysA1 LEU 46 HB3 0.01 0.08 -0.08 -0.04 1.64 1.61 2oysA1 LEU 46 HG 0.09 -0.03 -0.39 -0.04 1.64 1.28 2oysA1 LEU 46 HD13 -0.01 0.02 -0.15 -0.04 0.93 0.75 2oysA1 LEU 46 HD23 -0.06 0.01 -0.10 -0.04 0.89 0.71 2oysA1 GLU 47 H -0.01 0.10 -0.05 -0.55 8.60 8.09 2oysA1 GLU 47 HA 0.00 0.04 0.38 -0.75 4.29 3.96 2oysA1 GLU 47 HB2 -0.02 -0.04 -0.04 -0.04 2.09 1.94 2oysA1 GLU 47 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.00 2oysA1 GLU 47 HG2 -0.00 -0.05 -0.04 -0.04 2.34 2.20 2oysA1 GLU 47 HG3 -0.01 0.06 -0.04 -0.04 2.34 2.31 2oysA1 ILE 48 H -0.01 0.08 0.11 -0.55 8.25 7.89 2oysA1 ILE 48 HA -0.01 0.02 0.41 -0.75 4.18 3.85 2oysA1 ILE 48 HB -0.01 -0.01 0.09 -0.04 1.89 1.92 2oysA1 ILE 48 HG12 0.01 -0.01 0.03 -0.04 1.49 1.48 2oysA1 ILE 48 HG13 0.01 -0.03 0.08 -0.04 1.21 1.22 2oysA1 ILE 48 HG23 -0.01 0.05 -0.10 -0.04 0.93 0.83 2oysA1 ILE 48 HD13 0.00 0.00 0.01 -0.04 0.88 0.86 2oysA1 SER 49 H -0.04 0.08 0.15 -0.55 8.46 8.11 2oysA1 SER 49 HA -0.07 -0.03 0.35 -0.75 4.49 3.98 2oysA1 SER 49 HB2 -0.09 0.07 0.01 -0.04 3.95 3.89 2oysA1 SER 49 HB3 -0.06 -0.00 0.09 -0.04 3.93 3.92 2oysA1 ASN 50 H -0.07 0.02 0.17 -0.55 8.53 8.10 2oysA1 ASN 50 HA -0.04 0.22 0.75 -0.75 4.76 4.93 2oysA1 ASN 50 HB2 -0.04 -0.01 0.15 -0.04 2.88 2.94 2oysA1 ASN 50 HB3 -0.03 0.12 -0.13 -0.04 2.79 2.70 2oysA1 ASN 50 HD21 -0.04 -0.03 -0.05 -0.04 7.03 6.87 2oysA1 ASN 50 HD22 -0.03 0.03 -0.03 -0.04 7.74 7.67 2oysA1 SER 51 H -0.09 0.01 0.04 -0.55 8.46 7.87 2oysA1 SER 51 HA -0.09 0.08 0.49 -0.75 4.49 4.22 2oysA1 SER 51 HB2 -0.18 0.07 0.06 -0.04 3.95 3.86 2oysA1 SER 51 HB3 -0.14 -0.06 0.12 -0.04 3.93 3.80 2oysA1 ASP 52 H -0.10 0.12 0.19 -0.55 8.40 8.06 2oysA1 ASP 52 HA -0.05 0.24 0.87 -0.75 4.63 4.94 2oysA1 ASP 52 HB2 -0.05 0.15 0.07 -0.04 2.71 2.83 2oysA1 ASP 52 HB3 -0.06 -0.10 0.14 -0.04 2.70 2.64 2oysA1 SER 53 H -0.01 0.24 0.14 -0.55 8.46 8.28 2oysA1 SER 53 HA -0.07 0.10 0.33 -0.75 4.49 4.09 2oysA1 SER 53 HB2 0.13 0.07 0.14 -0.04 3.95 4.24 2oysA1 SER 53 HB3 0.09 -0.04 0.13 -0.04 3.93 4.07 2oysA1 GLU 54 H 0.01 0.10 -0.12 -0.55 8.60 8.05 2oysA1 GLU 54 HA 0.03 0.09 0.39 -0.75 4.29 4.05 2oysA1 GLU 54 HB2 0.00 0.03 0.11 -0.04 2.09 2.20 2oysA1 GLU 54 HB3 -0.02 -0.08 0.10 -0.04 1.99 1.95 2oysA1 GLU 54 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.27 2oysA1 GLU 54 HG3 -0.03 0.01 -0.13 -0.04 2.34 2.15 2oysA1 GLU 55 H -0.06 0.07 -0.11 -0.55 8.60 7.95 2oysA1 GLU 55 HA -0.08 0.09 0.43 -0.75 4.29 3.97 2oysA1 GLU 55 HB2 -0.11 -0.01 0.12 -0.04 2.09 2.05 2oysA1 GLU 55 HB3 -0.10 0.04 0.05 -0.04 1.99 1.94 2oysA1 GLU 55 HG2 -0.05 0.06 0.02 -0.04 2.34 2.33 2oysA1 GLU 55 HG3 -0.06 -0.10 0.08 -0.04 2.34 2.22 2oysA1 LEU 56 H -0.20 0.53 -0.11 -0.55 8.37 8.05 2oysA1 LEU 56 HA -0.30 0.23 0.49 -0.75 4.35 4.02 2oysA1 LEU 56 HB2 -0.38 0.11 0.01 -0.04 1.64 1.35 2oysA1 LEU 56 HB3 -0.98 0.02 -0.03 -0.04 1.64 0.62 2oysA1 LEU 56 HG -0.31 -0.04 0.02 -0.04 1.64 1.27 2oysA1 LEU 56 HD13 -0.46 -0.01 -0.15 -0.04 0.93 0.26 2oysA1 LEU 56 HD23 -0.40 0.01 -0.07 -0.04 0.89 0.39 2oysA1 PHE 57 H -0.16 0.61 0.10 -0.55 8.34 8.34 2oysA1 PHE 57 HA 0.11 0.24 0.78 -0.75 4.62 5.00 2oysA1 PHE 57 HB2 0.11 0.02 0.12 -0.04 3.15 3.36 2oysA1 PHE 57 HB3 0.29 0.01 0.01 -0.04 3.06 3.32 2oysA1 PHE 57 HD2 0.09 0.03 0.01 -0.04 7.28 7.37 2oysA1 PHE 57 HE2 -0.07 0.06 -0.05 -0.04 7.38 7.29 2oysA1 PHE 57 HZ -0.08 0.01 -0.09 -0.04 7.32 7.11 2oysA1 LYS 58 H 0.03 0.41 0.20 -0.55 8.42 8.51 2oysA1 LYS 58 HA -0.90 0.03 0.69 -0.75 4.32 3.38 2oysA1 LYS 58 HB2 -0.08 0.24 0.23 -0.04 1.87 2.23 2oysA1 LYS 58 HB3 -0.16 -0.02 0.08 -0.04 1.79 1.64 2oysA1 LYS 58 HG2 -0.21 0.00 0.06 -0.04 1.46 1.27 2oysA1 LYS 58 HG3 0.04 -0.04 0.07 -0.04 1.46 1.49 2oysA1 LYS 58 HD2 -0.02 -0.06 0.04 -0.04 1.69 1.62 2oysA1 LYS 58 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 2oysA1 LYS 58 HE2 -0.01 0.03 0.02 -0.04 2.99 2.98 2oysA1 LYS 58 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 2oysA1 LYS 59 H -0.09 0.15 -0.13 -0.55 8.42 7.79 2oysA1 LYS 59 HA 0.01 0.25 0.97 -0.75 4.32 4.80 2oysA1 LYS 59 HB2 -0.10 0.06 0.18 -0.04 1.87 1.97 2oysA1 LYS 59 HB3 -0.06 0.00 0.11 -0.04 1.79 1.80 2oysA1 LYS 59 HG2 -0.02 0.09 -0.10 -0.04 1.46 1.38 2oysA1 LYS 59 HG3 -0.05 -0.06 -0.22 -0.04 1.46 1.09 2oysA1 LYS 59 HD2 -0.05 -0.12 -0.03 -0.04 1.69 1.45 2oysA1 LYS 59 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.62 2oysA1 LYS 59 HE2 -0.02 0.06 -0.06 -0.04 2.99 2.93 2oysA1 LYS 59 HE3 -0.03 -0.05 -0.12 -0.04 2.99 2.75 2oysA1 GLY 60 H -0.28 -0.01 -0.37 -0.55 8.43 7.22 2oysA1 GLY 60 HA2 -0.85 0.27 0.37 -0.51 4.01 3.29 2oysA1 GLY 60 HA3 -2.08 0.06 0.39 -0.51 4.01 1.87 2oysA1 ILE 61 H -0.25 0.62 -0.02 -0.55 8.25 8.05 2oysA1 ILE 61 HA -0.16 0.18 0.72 -0.75 4.18 4.17 2oysA1 ILE 61 HB -0.13 -0.13 -0.02 -0.04 1.89 1.57 2oysA1 ILE 61 HG12 -0.09 0.09 -0.11 -0.04 1.49 1.34 2oysA1 ILE 61 HG13 -0.13 0.07 -0.22 -0.04 1.21 0.89 2oysA1 ILE 61 HG23 -0.08 -0.04 -0.15 -0.04 0.93 0.62 2oysA1 ILE 61 HD13 -0.06 -0.03 -0.02 -0.04 0.88 0.73 2oysA1 ASP 62 H -0.11 0.30 0.04 -0.55 8.40 8.08 2oysA1 ASP 62 HA -0.14 0.03 0.75 -0.75 4.63 4.51 2oysA1 ASP 62 HB2 -0.17 0.13 -0.11 -0.04 2.71 2.51 2oysA1 ASP 62 HB3 -0.11 0.13 0.09 -0.04 2.70 2.76 2oysA1 ARG 63 H -0.09 0.15 0.04 -0.55 8.46 8.01 2oysA1 ARG 63 HA -0.05 0.23 0.61 -0.75 4.34 4.38 2oysA1 ARG 63 HB2 -0.05 -0.02 0.01 -0.04 1.90 1.80 2oysA1 ARG 63 HB3 -0.04 0.07 0.05 -0.04 1.80 1.84 2oysA1 ARG 63 HG2 -0.05 0.08 -0.06 -0.04 1.67 1.60 2oysA1 ARG 63 HG3 -0.07 -0.07 -0.06 -0.04 1.67 1.42 2oysA1 ARG 63 HD2 -0.05 -0.02 -0.03 -0.04 3.22 3.09 2oysA1 ARG 63 HD3 -0.04 0.05 -0.02 -0.04 3.22 3.17 2oysA1 GLN 64 H -0.08 0.05 -0.08 -0.55 8.47 7.81 2oysA1 GLN 64 HA -0.05 0.17 0.48 -0.75 4.36 4.21 2oysA1 GLN 64 HB2 -0.09 0.00 0.07 -0.04 2.15 2.09 2oysA1 GLN 64 HB3 -0.07 0.02 -0.07 -0.04 2.02 1.87 2oysA1 GLN 64 HG2 -0.05 0.07 -0.04 -0.04 2.40 2.34 2oysA1 GLN 64 HG3 -0.07 -0.07 -0.01 -0.04 2.39 2.20 2oysA1 GLN 64 HE21 -0.05 0.48 -0.19 -0.04 6.97 7.17 2oysA1 GLN 64 HE22 -0.04 -0.03 -0.13 -0.04 7.69 7.45 2oysA1 SER 65 H -0.09 0.17 -0.15 -0.55 8.46 7.85 2oysA1 SER 65 HA -0.06 -0.11 0.29 -0.75 4.49 3.86 2oysA1 SER 65 HB2 -0.06 0.14 -0.02 -0.04 3.95 3.96 2oysA1 SER 65 HB3 -0.05 0.03 -0.16 -0.04 3.93 3.70 2oysA1 ASN 66 H -0.03 0.19 -0.48 -0.55 8.53 7.66 2oysA1 ASN 66 HA -0.00 0.13 0.65 -0.75 4.76 4.78 2oysA1 ASN 66 HB2 -0.02 0.06 0.04 -0.04 2.88 2.92 2oysA1 ASN 66 HB3 -0.01 0.02 0.08 -0.04 2.79 2.84 2oysA1 ASN 66 HD21 0.00 0.03 0.00 -0.04 7.03 7.02 2oysA1 ASN 66 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 2oysA1 ALA 67 H -0.02 0.49 -0.18 -0.55 8.40 8.14 2oysA1 ALA 67 HA -0.01 0.16 0.78 -0.75 4.34 4.52 2oysA1 ALA 67 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 2oysA1 ASP 68 H -0.01 0.16 -0.07 -0.55 8.40 7.93 2oysA1 ASP 68 HA 0.01 0.24 0.80 -0.75 4.63 4.93 2oysA1 ASP 68 HB2 0.01 0.13 0.27 -0.04 2.71 3.08 2oysA1 ASP 68 HB3 0.00 0.04 -0.09 -0.04 2.70 2.61 2oysA1 ASP 69 H 0.03 0.57 0.30 -0.55 8.40 8.75 2oysA1 ASP 69 HA 0.04 0.16 0.64 -0.75 4.63 4.72 2oysA1 ASP 69 HB2 0.07 0.08 0.08 -0.04 2.71 2.90 2oysA1 ASP 69 HB3 0.10 0.01 0.14 -0.04 2.70 2.90 2oysA1 GLY 70 H -0.01 0.06 -0.40 -0.55 8.43 7.53 2oysA1 GLY 70 HA2 -0.08 0.07 0.34 -0.51 4.01 3.84 2oysA1 GLY 70 HA3 -0.09 -0.02 0.27 -0.51 4.01 3.67 2oysA1 GLY 71 H -0.02 0.59 -0.02 -0.55 8.43 8.44 2oysA1 GLY 71 HA2 -0.01 0.03 0.36 -0.51 4.01 3.88 2oysA1 GLY 71 HA3 0.01 0.16 0.24 -0.51 4.01 3.91 2oysA1 VAL 72 H 0.04 0.16 -0.12 -0.55 8.24 7.77 2oysA1 VAL 72 HA 0.06 0.09 0.42 -0.75 4.13 3.94 2oysA1 VAL 72 HB 0.06 0.02 0.09 -0.04 2.12 2.25 2oysA1 VAL 72 HG13 0.09 -0.00 0.02 -0.04 0.97 1.04 2oysA1 VAL 72 HG23 0.10 0.01 -0.04 -0.04 0.95 0.98 2oysA1 ILE 73 H 0.05 0.40 -0.31 -0.55 8.25 7.84 2oysA1 ILE 73 HA 0.18 0.04 0.40 -0.75 4.18 4.04 2oysA1 ILE 73 HB -0.03 0.11 0.10 -0.04 1.89 2.04 2oysA1 ILE 73 HG12 0.40 -0.02 -0.06 -0.04 1.49 1.78 2oysA1 ILE 73 HG13 0.17 0.10 0.00 -0.04 1.21 1.44 2oysA1 ILE 73 HG23 0.01 -0.01 -0.20 -0.04 0.93 0.70 2oysA1 ILE 73 HD13 0.18 -0.05 -0.20 -0.04 0.88 0.76 2oysA1 LYS 74 H -0.03 0.46 -0.13 -0.55 8.42 8.16 2oysA1 LYS 74 HA 0.10 0.03 0.37 -0.75 4.32 4.06 2oysA1 LYS 74 HB2 0.08 0.12 0.16 -0.04 1.87 2.19 2oysA1 LYS 74 HB3 0.41 0.01 -0.00 -0.04 1.79 2.16 2oysA1 LYS 74 HG2 -0.58 -0.03 0.01 -0.04 1.46 0.82 2oysA1 LYS 74 HG3 -0.23 0.16 0.08 -0.04 1.46 1.43 2oysA1 LYS 74 HD2 -0.07 -0.06 -0.03 -0.04 1.69 1.49 2oysA1 LYS 74 HD3 0.04 0.03 -0.01 -0.04 1.68 1.70 2oysA1 LYS 74 HE2 -0.84 0.00 0.07 -0.04 2.99 2.18 2oysA1 LYS 74 HE3 -0.38 -0.04 0.01 -0.04 2.99 2.54 2oysA1 LYS 75 H 0.07 0.40 -0.21 -0.55 8.42 8.12 2oysA1 LYS 75 HA 0.07 0.06 0.38 -0.75 4.32 4.08 2oysA1 LYS 75 HB2 0.06 0.02 0.09 -0.04 1.87 2.00 2oysA1 LYS 75 HB3 0.07 0.07 0.13 -0.04 1.79 2.01 2oysA1 LYS 75 HG2 0.05 0.02 -0.17 -0.04 1.46 1.32 2oysA1 LYS 75 HG3 0.05 0.00 0.00 -0.04 1.46 1.47 2oysA1 LYS 75 HD2 0.04 0.00 -0.04 -0.04 1.69 1.65 2oysA1 LYS 75 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.62 2oysA1 LYS 75 HE2 0.07 0.01 0.01 -0.04 2.99 3.03 2oysA1 LYS 75 HE3 0.06 0.03 -0.09 -0.04 2.99 2.95 2oysA1 GLU 76 H 0.06 0.56 -0.12 -0.55 8.60 8.55 2oysA1 GLU 76 HA 0.09 0.04 0.38 -0.75 4.29 4.04 2oysA1 GLU 76 HB2 0.15 0.04 0.09 -0.04 2.09 2.33 2oysA1 GLU 76 HB3 0.34 -0.05 0.01 -0.04 1.99 2.24 2oysA1 GLU 76 HG2 0.15 -0.04 -0.00 -0.04 2.34 2.41 2oysA1 GLU 76 HG3 0.14 0.36 0.12 -0.04 2.34 2.92 2oysA1 LEU 77 H -0.15 0.49 -0.29 -0.55 8.37 7.88 2oysA1 LEU 77 HA -0.23 -0.03 0.39 -0.75 4.35 3.73 2oysA1 LEU 77 HB2 0.10 0.13 0.15 -0.04 1.64 1.98 2oysA1 LEU 77 HB3 0.12 0.00 -0.09 -0.04 1.64 1.63 2oysA1 LEU 77 HG -0.82 0.05 -0.03 -0.04 1.64 0.80 2oysA1 LEU 77 HD13 -0.04 -0.04 -0.15 -0.04 0.93 0.66 2oysA1 LEU 77 HD23 -0.10 -0.02 -0.08 -0.04 0.89 0.65 2oysA1 LEU 78 H 0.04 0.49 -0.11 -0.55 8.37 8.24 2oysA1 LEU 78 HA -0.07 0.11 0.41 -0.75 4.35 4.04 2oysA1 LEU 78 HB2 -0.00 0.04 0.10 -0.04 1.64 1.74 2oysA1 LEU 78 HB3 -0.07 -0.01 0.06 -0.04 1.64 1.57 2oysA1 LEU 78 HG 0.02 0.14 0.08 -0.04 1.64 1.83 2oysA1 LEU 78 HD13 -0.04 -0.05 -0.06 -0.04 0.93 0.75 2oysA1 LEU 78 HD23 -0.60 -0.01 -0.02 -0.04 0.89 0.21 2oysA1 GLU 79 H 0.02 0.21 -0.45 -0.55 8.60 7.84 2oysA1 GLU 79 HA 0.02 0.13 0.70 -0.75 4.29 4.38 2oysA1 GLU 79 HB2 0.06 -0.00 0.07 -0.04 2.09 2.17 2oysA1 GLU 79 HB3 0.05 -0.10 0.06 -0.04 1.99 1.96 2oysA1 GLU 79 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.28 2oysA1 GLU 79 HG3 0.03 0.11 -0.04 -0.04 2.34 2.40 2oysA1 SER 80 H 0.04 0.27 -0.29 -0.55 8.46 7.93 2oysA1 SER 80 HA 0.09 -0.05 0.51 -0.75 4.49 4.29 2oysA1 SER 80 HB2 0.15 -0.05 0.06 -0.04 3.95 4.08 2oysA1 SER 80 HB3 0.17 -0.00 0.04 -0.04 3.93 4.09 2oysA1 ASP 81 H 0.10 0.60 0.43 -0.55 8.40 8.98 2oysA1 ASP 81 HA 0.10 0.21 0.81 -0.75 4.63 4.99 2oysA1 ASP 81 HB2 0.10 0.02 0.20 -0.04 2.71 2.99 2oysA1 ASP 81 HB3 0.15 -0.00 0.11 -0.04 2.70 2.92 2oysA1 ILE 82 H 0.12 0.34 0.39 -0.55 8.25 8.55 2oysA1 ILE 82 HA 0.19 0.27 1.07 -0.75 4.18 4.96 2oysA1 ILE 82 HB 0.09 -0.06 0.08 -0.04 1.89 1.95 2oysA1 ILE 82 HG12 0.16 0.05 -0.05 -0.04 1.49 1.60 2oysA1 ILE 82 HG13 0.13 -0.05 -0.39 -0.04 1.21 0.86 2oysA1 ILE 82 HG23 0.09 -0.01 -0.15 -0.04 0.93 0.82 2oysA1 ILE 82 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 2oysA1 ILE 83 H 0.11 0.76 0.42 -0.55 8.25 9.00 2oysA1 ILE 83 HA 0.19 0.26 1.10 -0.75 4.18 4.97 2oysA1 ILE 83 HB 0.07 -0.03 0.06 -0.04 1.89 1.94 2oysA1 ILE 83 HG12 0.16 -0.01 -0.07 -0.04 1.49 1.54 2oysA1 ILE 83 HG13 0.12 -0.01 -0.44 -0.04 1.21 0.85 2oysA1 ILE 83 HG23 0.14 -0.03 -0.20 -0.04 0.93 0.79 2oysA1 ILE 83 HD13 0.13 0.03 -0.12 -0.04 0.88 0.88 2oysA1 ILE 84 H 0.05 0.82 0.42 -0.55 8.25 8.99 2oysA1 ILE 84 HA -0.05 0.33 1.13 -0.75 4.18 4.83 2oysA1 ILE 84 HB -0.11 -0.08 0.15 -0.04 1.89 1.82 2oysA1 ILE 84 HG12 -0.00 0.03 -0.16 -0.04 1.49 1.32 2oysA1 ILE 84 HG13 0.01 0.04 -0.32 -0.04 1.21 0.89 2oysA1 ILE 84 HG23 -0.07 -0.03 -0.21 -0.04 0.93 0.58 2oysA1 ILE 84 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.65 2oysA1 ILE 85 H -0.15 0.66 0.37 -0.55 8.25 8.57 2oysA1 ILE 85 HA -0.16 0.23 1.10 -0.75 4.18 4.59 2oysA1 ILE 85 HB -0.33 -0.03 0.14 -0.04 1.89 1.63 2oysA1 ILE 85 HG12 -0.39 0.01 -0.32 -0.04 1.49 0.76 2oysA1 ILE 85 HG13 -1.03 0.01 -0.10 -0.04 1.21 0.05 2oysA1 ILE 85 HG23 -0.07 -0.02 -0.07 -0.04 0.93 0.73 2oysA1 ILE 85 HD13 -0.18 0.03 -0.09 -0.04 0.88 0.60 2oysA1 SER 86 H -0.13 0.61 0.42 -0.55 8.46 8.82 2oysA1 SER 86 HA -0.06 0.37 1.20 -0.75 4.49 5.25 2oysA1 SER 86 HB2 -0.04 -0.05 -0.01 -0.04 3.95 3.81 2oysA1 SER 86 HB3 -0.08 0.05 -0.09 -0.04 3.93 3.76 2oysA1 SER 87 H -0.04 0.67 0.44 -0.55 8.46 8.98 2oysA1 SER 87 HA -0.07 0.08 0.80 -0.75 4.49 4.55 2oysA1 SER 87 HB2 0.02 0.04 0.02 -0.04 3.95 4.00 2oysA1 SER 87 HB3 -0.00 0.03 0.08 -0.04 3.93 4.00 2oysA1 PRO 88 HA -0.16 0.10 0.68 -0.51 4.44 4.55 2oysA1 PRO 88 HB2 -1.56 0.01 0.03 -0.04 2.28 0.71 2oysA1 PRO 88 HB3 -0.42 0.01 0.16 -0.04 2.02 1.73 2oysA1 PRO 88 HG2 -0.19 -0.02 0.16 -0.04 2.03 1.94 2oysA1 PRO 88 HG3 -0.11 -0.07 0.04 -0.04 2.03 1.85 2oysA1 PRO 88 HD2 -0.24 0.10 0.39 -0.04 3.68 3.89 2oysA1 PRO 88 HD3 -0.11 0.16 0.12 -0.04 3.65 3.77 2oysA1 VAL 89 H -0.13 0.52 0.34 -0.55 8.24 8.42 2oysA1 VAL 89 HA -0.07 0.27 0.77 -0.75 4.13 4.34 2oysA1 VAL 89 HB 0.00 -0.09 0.22 -0.04 2.12 2.21 2oysA1 VAL 89 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 2oysA1 VAL 89 HG23 -0.02 -0.01 -0.28 -0.04 0.95 0.60 2oysA1 TYR 90 H 0.01 0.72 0.05 -0.55 8.29 8.52 2oysA1 TYR 90 HA 0.01 0.09 0.93 -0.75 4.56 4.84 2oysA1 TYR 90 HB2 0.01 0.10 0.02 -0.04 3.06 3.15 2oysA1 TYR 90 HB3 0.01 0.04 -0.02 -0.04 2.98 2.97 2oysA1 TYR 90 HD2 0.02 0.04 0.02 -0.04 7.15 7.19 2oysA1 TYR 90 HE2 0.02 -0.05 0.07 -0.04 6.85 6.85 2oysA1 LEU 91 H 0.12 0.13 0.09 -0.55 8.37 8.17 2oysA1 LEU 91 HA 0.04 0.01 0.32 -0.75 4.35 3.96 2oysA1 LEU 91 HB2 0.05 0.18 -0.05 -0.04 1.64 1.78 2oysA1 LEU 91 HB3 0.02 0.05 0.16 -0.04 1.64 1.84 2oysA1 LEU 91 HG 0.03 -0.05 0.06 -0.04 1.64 1.63 2oysA1 LEU 91 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 2oysA1 LEU 91 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 2oysA1 GLN 92 H 0.05 0.01 -0.16 -0.55 8.47 7.81 2oysA1 GLN 92 HA 0.02 -0.08 0.25 -0.75 4.36 3.80 2oysA1 GLN 92 HB2 0.01 0.21 -0.07 -0.04 2.15 2.26 2oysA1 GLN 92 HB3 0.01 -0.04 0.19 -0.04 2.02 2.14 2oysA1 GLN 92 HG2 0.01 0.05 -0.03 -0.04 2.40 2.39 2oysA1 GLN 92 HG3 0.02 -0.11 -0.05 -0.04 2.39 2.20 2oysA1 GLN 92 HE21 0.02 0.04 -0.03 -0.04 6.97 6.97 2oysA1 GLN 92 HE22 0.02 -0.05 -0.08 -0.04 7.69 7.55 2oysA1 ASN 93 H 0.03 0.11 -0.39 -0.55 8.53 7.74 2oysA1 ASN 93 HA -0.02 0.05 0.49 -0.75 4.76 4.53 2oysA1 ASN 93 HB2 -0.02 0.16 -0.32 -0.04 2.88 2.66 2oysA1 ASN 93 HB3 0.00 0.11 -0.07 -0.04 2.79 2.79 2oysA1 ASN 93 HD21 -0.15 -0.03 0.03 -0.04 7.03 6.84 2oysA1 ASN 93 HD22 -0.06 0.03 0.00 -0.04 7.74 7.67 2oysA1 VAL 94 H -0.03 0.14 0.12 -0.55 8.24 7.92 2oysA1 VAL 94 HA 0.01 0.11 0.51 -0.75 4.13 4.01 2oysA1 VAL 94 HB 0.10 -0.06 0.08 -0.04 2.12 2.19 2oysA1 VAL 94 HG13 0.21 0.02 0.02 -0.04 0.97 1.18 2oysA1 VAL 94 HG23 0.04 0.02 -0.04 -0.04 0.95 0.93 2oysA1 SER 95 H -0.03 0.12 0.28 -0.55 8.46 8.28 2oysA1 SER 95 HA 0.18 0.15 0.49 -0.75 4.49 4.54 2oysA1 SER 95 HB2 0.17 -0.13 0.24 -0.04 3.95 4.19 2oysA1 SER 95 HB3 -0.23 0.08 0.29 -0.04 3.93 4.03 2oysA1 VAL 96 H 0.17 0.15 0.19 -0.55 8.24 8.20 2oysA1 VAL 96 HA 0.07 0.16 0.40 -0.75 4.13 4.01 2oysA1 VAL 96 HB 0.08 -0.09 0.15 -0.04 2.12 2.22 2oysA1 VAL 96 HG13 0.04 0.03 -0.09 -0.04 0.97 0.91 2oysA1 VAL 96 HG23 0.06 0.03 0.09 -0.04 0.95 1.09 2oysA1 ASP 97 H 0.10 0.06 -0.13 -0.55 8.40 7.89 2oysA1 ASP 97 HA 0.12 0.14 0.38 -0.75 4.63 4.52 2oysA1 ASP 97 HB2 0.08 -0.07 -0.17 -0.04 2.71 2.50 2oysA1 ASP 97 HB3 0.19 0.09 -0.04 -0.04 2.70 2.90 2oysA1 THR 98 H 0.12 0.07 -0.31 -0.55 8.28 7.61 2oysA1 THR 98 HA 0.24 0.11 0.47 -0.75 4.39 4.45 2oysA1 THR 98 HB 0.10 0.03 0.14 -0.04 4.32 4.56 2oysA1 THR 98 HG23 0.17 0.02 -0.09 -0.04 1.22 1.28 2oysA1 LYS 99 H 0.12 0.58 -0.16 -0.55 8.42 8.40 2oysA1 LYS 99 HA 0.15 0.04 0.34 -0.75 4.32 4.10 2oysA1 LYS 99 HB2 0.06 0.04 0.02 -0.04 1.87 1.95 2oysA1 LYS 99 HB3 0.06 0.09 0.10 -0.04 1.79 2.00 2oysA1 LYS 99 HG2 0.02 0.01 -0.04 -0.04 1.46 1.41 2oysA1 LYS 99 HG3 0.04 -0.04 -0.13 -0.04 1.46 1.29 2oysA1 LYS 99 HD2 0.09 -0.03 0.02 -0.04 1.69 1.73 2oysA1 LYS 99 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.61 2oysA1 LYS 99 HE2 0.10 -0.06 0.02 -0.04 2.99 3.00 2oysA1 LYS 99 HE3 0.14 0.03 -0.02 -0.04 2.99 3.11 2oysA1 ASN 100 H 0.10 0.47 -0.19 -0.55 8.53 8.36 2oysA1 ASN 100 HA 0.01 -0.01 0.43 -0.75 4.76 4.44 2oysA1 ASN 100 HB2 0.05 0.03 0.09 -0.04 2.88 3.00 2oysA1 ASN 100 HB3 0.09 0.07 0.07 -0.04 2.79 2.98 2oysA1 ASN 100 HD21 0.00 0.28 -0.51 -0.04 7.03 6.76 2oysA1 ASN 100 HD22 0.05 -0.01 -0.14 -0.04 7.74 7.60 2oysA1 PHE 101 H 0.21 0.53 -0.21 -0.55 8.34 8.32 2oysA1 PHE 101 HA -0.18 -0.01 0.30 -0.75 4.62 3.99 2oysA1 PHE 101 HB2 -0.29 -0.01 0.08 -0.04 3.15 2.89 2oysA1 PHE 101 HB3 -0.02 0.13 0.14 -0.04 3.06 3.27 2oysA1 PHE 101 HD2 -0.46 -0.02 -0.19 -0.04 7.28 6.57 2oysA1 PHE 101 HE2 0.08 0.02 -0.14 -0.04 7.38 7.30 2oysA1 PHE 101 HZ 0.05 0.07 -0.14 -0.04 7.32 7.26 2oysA1 ILE 102 H 0.21 0.49 -0.23 -0.55 8.25 8.17 2oysA1 ILE 102 HA -0.05 0.06 0.28 -0.75 4.18 3.72 2oysA1 ILE 102 HB 0.11 0.07 0.12 -0.04 1.89 2.15 2oysA1 ILE 102 HG12 0.10 0.02 -0.05 -0.04 1.49 1.52 2oysA1 ILE 102 HG13 0.33 0.10 0.03 -0.04 1.21 1.63 2oysA1 ILE 102 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.65 2oysA1 ILE 102 HD13 0.23 -0.03 -0.09 -0.04 0.88 0.94 2oysA1 GLU 103 H -0.02 0.60 -0.06 -0.55 8.60 8.58 2oysA1 GLU 103 HA -0.08 0.02 0.44 -0.75 4.29 3.91 2oysA1 GLU 103 HB2 -0.05 0.03 0.18 -0.04 2.09 2.22 2oysA1 GLU 103 HB3 -0.07 -0.10 0.04 -0.04 1.99 1.82 2oysA1 GLU 103 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 2oysA1 GLU 103 HG3 0.01 0.13 0.05 -0.04 2.34 2.48 2oysA1 ARG 104 H -0.19 0.74 -0.23 -0.55 8.46 8.23 2oysA1 ARG 104 HA -0.24 -0.09 0.41 -0.75 4.34 3.67 2oysA1 ARG 104 HB2 -0.35 0.21 0.10 -0.04 1.90 1.82 2oysA1 ARG 104 HB3 -0.31 -0.09 0.05 -0.04 1.80 1.41 2oysA1 ARG 104 HG2 -0.12 0.12 0.00 -0.04 1.67 1.63 2oysA1 ARG 104 HG3 -0.13 -0.07 -0.08 -0.04 1.67 1.35 2oysA1 ARG 104 HD2 -0.15 -0.07 -0.02 -0.04 3.22 2.94 2oysA1 ARG 104 HD3 -0.09 0.13 -0.10 -0.04 3.22 3.12 2oysA1 ILE 105 H -0.40 0.47 -0.51 -0.55 8.25 7.26 2oysA1 ILE 105 HA -0.89 0.16 0.91 -0.75 4.18 3.61 2oysA1 ILE 105 HB -1.03 -0.03 0.11 -0.04 1.89 0.89 2oysA1 ILE 105 HG12 -0.47 0.16 0.01 -0.04 1.49 1.15 2oysA1 ILE 105 HG13 -0.32 0.04 -0.18 -0.04 1.21 0.71 2oysA1 ILE 105 HG23 -0.94 0.00 -0.15 -0.04 0.93 -0.20 2oysA1 ILE 105 HD13 -0.13 -0.02 -0.13 -0.04 0.88 0.57 2oysA1 GLY 106 H -0.28 0.51 -0.26 -0.55 8.43 7.85 2oysA1 GLY 106 HA2 -0.11 0.08 0.36 -0.51 4.01 3.83 2oysA1 GLY 106 HA3 -0.11 0.03 0.33 -0.51 4.01 3.75 2oysA1 GLY 107 H -0.31 0.13 -0.46 -0.55 8.43 7.25 2oysA1 GLY 107 HA2 -0.07 0.02 0.26 -0.51 4.01 3.71 2oysA1 GLY 107 HA3 -0.14 0.07 0.17 -0.51 4.01 3.60 2oysA1 TRP 108 H -0.08 0.54 -0.49 -0.55 7.97 7.39 2oysA1 TRP 108 HA -0.08 0.15 0.58 -0.75 4.62 4.52 2oysA1 TRP 108 HB2 -0.09 0.17 -0.01 -0.04 3.23 3.25 2oysA1 TRP 108 HB3 -0.08 -0.14 0.06 -0.04 3.23 3.03 2oysA1 TRP 108 HD1 -0.06 0.03 -0.39 -0.04 7.22 6.76 2oysA1 TRP 108 HE1 -0.04 0.00 -0.08 -0.04 10.20 10.05 2oysA1 TRP 108 HE3 -0.06 -0.01 -0.10 -0.04 7.59 7.38 2oysA1 TRP 108 HZ2 -0.05 -0.03 -0.04 -0.04 7.44 7.28 2oysA1 TRP 108 HZ3 -0.07 0.01 -0.10 -0.04 7.13 6.92 2oysA1 TRP 108 HH2 -0.09 0.07 0.05 -0.04 7.19 7.17 2oysA1 SER 109 H 0.04 0.57 -0.35 -0.55 8.46 8.18 2oysA1 SER 109 HA -0.01 0.04 0.33 -0.75 4.49 4.09 2oysA1 SER 109 HB2 -0.62 -0.04 0.07 -0.04 3.95 3.32 2oysA1 SER 109 HB3 -0.41 -0.05 -0.01 -0.04 3.93 3.41 2oysA1 HIS 110 H -0.20 0.15 -0.33 -0.55 8.41 7.49 2oysA1 HIS 110 HA -0.16 0.27 0.96 -0.75 4.63 4.95 2oysA1 HIS 110 HB2 -0.02 0.02 0.07 -0.04 3.26 3.30 2oysA1 HIS 110 HB3 -0.10 0.01 0.13 -0.04 3.20 3.20 2oysA1 HIS 110 HD2 0.14 0.19 -0.32 -0.04 6.97 6.94 2oysA1 HIS 110 HE1 -0.72 -0.07 -0.04 -0.04 7.75 6.88 2oysA1 LEU 111 H -0.08 0.47 -0.24 -0.55 8.37 7.97 2oysA1 LEU 111 HA 0.14 0.25 0.92 -0.75 4.35 4.91 2oysA1 LEU 111 HB2 -0.18 -0.07 0.01 -0.04 1.64 1.36 2oysA1 LEU 111 HB3 -0.53 0.05 0.06 -0.04 1.64 1.17 2oysA1 LEU 111 HG 0.05 -0.14 -0.19 -0.04 1.64 1.32 2oysA1 LEU 111 HD13 -0.18 -0.01 -0.05 -0.04 0.93 0.65 2oysA1 LEU 111 HD23 -0.16 0.06 -0.12 -0.04 0.89 0.62 2oysA1 PHE 112 H -0.40 0.18 -0.03 -0.55 8.34 7.55 2oysA1 PHE 112 HA -0.09 0.17 0.29 -0.75 4.62 4.23 2oysA1 PHE 112 HB2 -0.47 0.16 -0.14 -0.04 3.15 2.66 2oysA1 PHE 112 HB3 -0.24 -0.06 0.26 -0.04 3.06 2.98 2oysA1 PHE 112 HD2 -0.27 0.08 0.08 -0.04 7.28 7.13 2oysA1 PHE 112 HE2 0.03 -0.00 -0.00 -0.04 7.38 7.37 2oysA1 PHE 112 HZ -0.13 -0.11 -0.20 -0.04 7.32 6.84 2oysA1 ARG 113 H -0.10 0.08 -0.25 -0.55 8.46 7.63 2oysA1 ARG 113 HA -0.12 0.22 0.43 -0.75 4.34 4.11 2oysA1 ARG 113 HB2 -0.68 -0.07 -0.03 -0.04 1.90 1.08 2oysA1 ARG 113 HB3 -0.87 0.04 0.04 -0.04 1.80 0.96 2oysA1 ARG 113 HG2 -0.29 0.16 -0.11 -0.04 1.67 1.39 2oysA1 ARG 113 HG3 -0.47 -0.10 -0.05 -0.04 1.67 1.01 2oysA1 ARG 113 HD2 -0.58 -0.01 -0.05 -0.04 3.22 2.54 2oysA1 ARG 113 HD3 -2.20 -0.07 -0.05 -0.04 3.22 0.87 2oysA1 LEU 114 H 0.00 0.05 -0.41 -0.55 8.37 7.46 2oysA1 LEU 114 HA -0.07 0.25 0.62 -0.75 4.35 4.40 2oysA1 LEU 114 HB2 0.10 0.05 -0.06 -0.04 1.64 1.69 2oysA1 LEU 114 HB3 0.09 -0.05 0.02 -0.04 1.64 1.66 2oysA1 LEU 114 HG 0.21 -0.06 -0.15 -0.04 1.64 1.60 2oysA1 LEU 114 HD13 0.37 -0.00 -0.07 -0.04 0.93 1.19 2oysA1 LEU 114 HD23 0.18 0.03 -0.21 -0.04 0.89 0.84 2oysA1 ALA 115 H -0.03 0.31 -0.50 -0.55 8.40 7.63 2oysA1 ALA 115 HA -0.31 0.30 0.36 -0.75 4.34 3.93 2oysA1 ALA 115 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.44 2oysA1 GLY 116 H -2.28 0.12 0.18 -0.55 8.43 5.91 2oysA1 GLY 116 HA2 -1.88 -0.13 0.36 -0.51 4.01 1.86 2oysA1 GLY 116 HA3 -0.94 0.21 0.69 -0.51 4.01 3.47 2oysA1 LYS 117 H -0.43 0.54 -0.24 -0.55 8.42 7.73 2oysA1 LYS 117 HA -0.18 0.28 0.80 -0.75 4.32 4.46 2oysA1 LYS 117 HB2 -0.08 0.10 0.04 -0.04 1.87 1.88 2oysA1 LYS 117 HB3 0.00 -0.12 -0.13 -0.04 1.79 1.50 2oysA1 LYS 117 HG2 -0.00 -0.05 -0.12 -0.04 1.46 1.25 2oysA1 LYS 117 HG3 -0.02 0.19 -0.10 -0.04 1.46 1.49 2oysA1 LYS 117 HD2 -0.16 -0.08 -0.32 -0.04 1.69 1.09 2oysA1 LYS 117 HD3 -0.12 -0.07 -0.21 -0.04 1.68 1.24 2oysA1 LYS 117 HE2 -0.08 -0.01 0.00 -0.04 2.99 2.86 2oysA1 LYS 117 HE3 -0.06 -0.10 -0.01 -0.04 2.99 2.77 2oysA1 PHE 118 H 0.14 0.56 0.35 -0.55 8.34 8.84 2oysA1 PHE 118 HA 0.09 0.17 1.01 -0.75 4.62 5.13 2oysA1 PHE 118 HB2 0.05 0.03 0.24 -0.04 3.15 3.43 2oysA1 PHE 118 HB3 0.06 -0.08 0.04 -0.04 3.06 3.04 2oysA1 PHE 118 HD2 0.07 0.07 0.02 -0.04 7.28 7.40 2oysA1 PHE 118 HE2 0.09 0.02 -0.14 -0.04 7.38 7.31 2oysA1 PHE 118 HZ 0.14 -0.17 -0.29 -0.04 7.32 6.96 2oysA1 VAL 119 H 0.16 0.85 0.38 -0.55 8.24 9.08 2oysA1 VAL 119 HA 0.06 0.31 1.17 -0.75 4.13 4.91 2oysA1 VAL 119 HB 0.08 -0.06 -0.11 -0.04 2.12 1.99 2oysA1 VAL 119 HG13 -0.21 -0.02 -0.21 -0.04 0.97 0.49 2oysA1 VAL 119 HG23 0.13 0.02 -0.24 -0.04 0.95 0.82 2oysA1 VAL 120 H -0.00 0.83 0.49 -0.55 8.24 9.00 2oysA1 VAL 120 HA 0.05 0.31 1.07 -0.75 4.13 4.81 2oysA1 VAL 120 HB 0.01 -0.02 0.12 -0.04 2.12 2.19 2oysA1 VAL 120 HG13 0.05 -0.02 -0.19 -0.04 0.97 0.77 2oysA1 VAL 120 HG23 0.07 0.00 -0.16 -0.04 0.95 0.83 2oysA1 THR 121 H -0.02 0.46 0.40 -0.55 8.28 8.57 2oysA1 THR 121 HA -0.09 0.35 1.22 -0.75 4.39 5.12 2oysA1 THR 121 HB -0.03 -0.03 0.06 -0.04 4.32 4.28 2oysA1 THR 121 HG23 -0.07 0.01 -0.21 -0.04 1.22 0.91 2oysA1 LEU 122 H -0.05 0.61 0.44 -0.55 8.37 8.82 2oysA1 LEU 122 HA -0.04 0.34 0.96 -0.75 4.35 4.86 2oysA1 LEU 122 HB2 -0.03 0.09 -0.12 -0.04 1.64 1.55 2oysA1 LEU 122 HB3 -0.04 -0.03 0.03 -0.04 1.64 1.56 2oysA1 LEU 122 HG -0.02 -0.14 -0.40 -0.04 1.64 1.04 2oysA1 LEU 122 HD13 -0.08 0.02 -0.11 -0.04 0.93 0.73 2oysA1 LEU 122 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.65 2oysA1 ASP 123 H -0.04 0.56 0.38 -0.55 8.40 8.75 2oysA1 ASP 123 HA -0.04 0.34 0.94 -0.75 4.63 5.13 2oysA1 ASP 123 HB2 -0.02 -0.03 -0.01 -0.04 2.71 2.60 2oysA1 ASP 123 HB3 -0.01 0.04 -0.08 -0.04 2.70 2.61 2oysA1 VAL 124 H -0.04 0.37 0.27 -0.55 8.24 8.29 2oysA1 VAL 124 HA -0.03 0.36 1.02 -0.75 4.13 4.73 2oysA1 VAL 124 HB 0.04 -0.15 0.07 -0.04 2.12 2.05 2oysA1 VAL 124 HG13 0.16 -0.01 -0.22 -0.04 0.97 0.85 2oysA1 VAL 124 HG23 0.06 0.02 -0.26 -0.04 0.95 0.73 2oysA1 ALA 125 H 0.01 0.72 0.35 -0.55 8.40 8.93 2oysA1 ALA 125 HA 0.03 0.17 0.98 -0.75 4.34 4.78 2oysA1 ALA 125 HB3 0.01 -0.01 0.00 -0.04 1.41 1.37 2oysA1 GLU 126 H 0.05 0.18 0.28 -0.55 8.60 8.55 2oysA1 GLU 126 HA 0.05 0.11 0.68 -0.75 4.29 4.38 2oysA1 GLU 126 HB2 0.05 0.05 0.19 -0.04 2.09 2.35 2oysA1 GLU 126 HB3 0.04 -0.07 0.26 -0.04 1.99 2.17 2oysA1 GLU 126 HG2 0.03 0.06 0.04 -0.04 2.34 2.43 2oysA1 GLU 126 HG3 0.03 0.02 -0.13 -0.04 2.34 2.22 2oysA1 SER 127 H 0.03 -0.12 0.22 -0.55 8.46 8.04 2oysA1 SER 127 HA 0.01 0.05 0.47 -0.75 4.49 4.27 2oysA1 SER 127 HB2 0.01 0.07 0.14 -0.04 3.95 4.13 2oysA1 SER 127 HB3 0.02 0.15 -0.08 -0.04 3.93 3.97 2oysA1 ASN 128 H 0.02 -0.02 0.26 -0.55 8.53 8.24 2oysA1 ASN 128 HA 0.01 0.18 0.69 -0.75 4.76 4.89 2oysA1 ASN 128 HB2 0.01 0.01 0.13 -0.04 2.88 3.00 2oysA1 ASN 128 HB3 0.01 0.16 -0.18 -0.04 2.79 2.75 2oysA1 ASN 128 HD21 0.02 0.05 -0.01 -0.04 7.03 7.05 2oysA1 ASN 128 HD22 0.02 0.04 -0.10 -0.04 7.74 7.66 2oysA1 GLY 129 H 0.01 0.25 0.15 -0.55 8.43 8.30 2oysA1 GLY 129 HA2 0.01 0.11 0.35 -0.51 4.01 3.97 2oysA1 GLY 129 HA3 0.02 0.11 0.56 -0.51 4.01 4.19 2oysA1 SER 130 H 0.01 0.07 -0.48 -0.55 8.46 7.52 2oysA1 SER 130 HA 0.00 0.10 0.22 -0.75 4.49 4.05 2oysA1 SER 130 HB2 -0.00 0.00 -0.06 -0.04 3.95 3.85 2oysA1 SER 130 HB3 -0.01 0.10 -0.15 -0.04 3.93 3.83 2oysA1 ASP 131 H 0.01 0.05 -0.18 -0.55 8.40 7.73 2oysA1 ASP 131 HA 0.00 0.13 0.35 -0.75 4.63 4.36 2oysA1 ASP 131 HB2 0.01 -0.07 0.04 -0.04 2.71 2.65 2oysA1 ASP 131 HB3 0.01 0.11 -0.08 -0.04 2.70 2.69 2oysA1 ASN 132 H 0.02 0.03 -0.25 -0.55 8.53 7.78 2oysA1 ASN 132 HA 0.04 0.10 0.39 -0.75 4.76 4.54 2oysA1 ASN 132 HB2 0.02 0.00 0.07 -0.04 2.88 2.93 2oysA1 ASN 132 HB3 0.02 0.11 0.01 -0.04 2.79 2.89 2oysA1 ASN 132 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 2oysA1 ASN 132 HD22 0.01 0.12 0.05 -0.04 7.74 7.88 2oysA1 VAL 133 H 0.03 0.35 -0.37 -0.55 8.24 7.70 2oysA1 VAL 133 HA 0.10 0.05 0.40 -0.75 4.13 3.92 2oysA1 VAL 133 HB 0.02 0.07 0.01 -0.04 2.12 2.18 2oysA1 VAL 133 HG13 0.04 0.00 -0.22 -0.04 0.97 0.76 2oysA1 VAL 133 HG23 0.01 -0.02 -0.29 -0.04 0.95 0.62 2oysA1 SER 134 H 0.03 0.57 -0.06 -0.55 8.46 8.45 2oysA1 SER 134 HA 0.03 0.03 0.31 -0.75 4.49 4.11 2oysA1 SER 134 HB2 -0.01 0.01 -0.07 -0.04 3.95 3.84 2oysA1 SER 134 HB3 -0.01 -0.02 -0.03 -0.04 3.93 3.84 2oysA1 GLU 135 H 0.04 0.56 -0.25 -0.55 8.60 8.41 2oysA1 GLU 135 HA 0.01 0.05 0.43 -0.75 4.29 4.03 2oysA1 GLU 135 HB2 0.05 0.08 0.12 -0.04 2.09 2.29 2oysA1 GLU 135 HB3 0.04 -0.01 -0.04 -0.04 1.99 1.93 2oysA1 GLU 135 HG2 -0.00 -0.00 -0.01 -0.04 2.34 2.29 2oysA1 GLU 135 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.29 2oysA1 TYR 136 H 0.17 0.46 -0.18 -0.55 8.29 8.19 2oysA1 TYR 136 HA 0.02 0.05 0.46 -0.75 4.56 4.34 2oysA1 TYR 136 HB2 0.02 0.06 0.15 -0.04 3.06 3.25 2oysA1 TYR 136 HB3 0.04 0.03 0.17 -0.04 2.98 3.18 2oysA1 TYR 136 HD2 0.04 -0.01 -0.03 -0.04 7.15 7.11 2oysA1 TYR 136 HE2 0.02 0.00 -0.04 -0.04 6.85 6.79 2oysA1 LEU 137 H 0.13 0.53 -0.13 -0.55 8.37 8.35 2oysA1 LEU 137 HA 0.07 0.01 0.38 -0.75 4.35 4.05 2oysA1 LEU 137 HB2 0.08 0.08 0.07 -0.04 1.64 1.83 2oysA1 LEU 137 HB3 0.13 0.01 -0.05 -0.04 1.64 1.69 2oysA1 LEU 137 HG 0.19 0.08 0.03 -0.04 1.64 1.90 2oysA1 LEU 137 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.79 2oysA1 LEU 137 HD23 0.25 -0.02 -0.06 -0.04 0.89 1.02 2oysA1 ARG 138 H 0.04 0.48 -0.28 -0.55 8.46 8.14 2oysA1 ARG 138 HA 0.07 0.03 0.35 -0.75 4.34 4.04 2oysA1 ARG 138 HB2 0.00 0.05 0.09 -0.04 1.90 2.00 2oysA1 ARG 138 HB3 -0.02 0.07 0.17 -0.04 1.80 1.98 2oysA1 ARG 138 HG2 -0.05 -0.00 -0.25 -0.04 1.67 1.33 2oysA1 ARG 138 HG3 -0.00 -0.01 -0.02 -0.04 1.67 1.59 2oysA1 ARG 138 HD2 -0.06 -0.02 -0.05 -0.04 3.22 3.05 2oysA1 ARG 138 HD3 -0.03 -0.03 -0.05 -0.04 3.22 3.07 2oysA1 ASP 139 H -0.04 0.56 -0.15 -0.55 8.40 8.22 2oysA1 ASP 139 HA -0.05 -0.00 0.35 -0.75 4.63 4.17 2oysA1 ASP 139 HB2 -0.07 0.08 0.17 -0.04 2.71 2.84 2oysA1 ASP 139 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.64 2oysA1 ILE 140 H -0.21 0.52 -0.14 -0.55 8.25 7.87 2oysA1 ILE 140 HA -0.14 0.03 0.39 -0.75 4.18 3.70 2oysA1 ILE 140 HB -0.36 -0.00 0.12 -0.04 1.89 1.61 2oysA1 ILE 140 HG12 -0.96 0.23 0.08 -0.04 1.49 0.80 2oysA1 ILE 140 HG13 -0.88 -0.11 -0.04 -0.04 1.21 0.14 2oysA1 ILE 140 HG23 -0.53 -0.00 -0.21 -0.04 0.93 0.15 2oysA1 ILE 140 HD13 -0.22 -0.01 -0.03 -0.04 0.88 0.58 2oysA1 PHE 141 H 0.10 0.42 -0.05 -0.55 8.34 8.26 2oysA1 PHE 141 HA 0.10 0.05 0.39 -0.75 4.62 4.40 2oysA1 PHE 141 HB2 0.05 0.12 0.05 -0.04 3.15 3.32 2oysA1 PHE 141 HB3 0.08 -0.01 -0.07 -0.04 3.06 3.02 2oysA1 PHE 141 HD2 0.07 0.16 0.01 -0.04 7.28 7.47 2oysA1 PHE 141 HE2 0.16 -0.04 -0.09 -0.04 7.38 7.37 2oysA1 PHE 141 HZ 0.29 -0.06 -0.11 -0.04 7.32 7.40 2oysA1 SER 142 H 0.18 0.40 -0.32 -0.55 8.46 8.18 2oysA1 SER 142 HA 0.20 0.30 0.45 -0.75 4.49 4.68 2oysA1 SER 142 HB2 0.11 -0.09 0.08 -0.04 3.95 4.02 2oysA1 SER 142 HB3 0.15 0.04 0.11 -0.04 3.93 4.20 2oysA1 TYR 143 H 0.32 0.48 -0.20 -0.55 8.29 8.35 2oysA1 TYR 143 HA 0.22 -0.09 0.21 -0.75 4.56 4.15 2oysA1 TYR 143 HB2 0.16 0.07 0.18 -0.04 3.06 3.43 2oysA1 TYR 143 HB3 0.01 0.11 0.20 -0.04 2.98 3.27 2oysA1 TYR 143 HD2 -0.03 0.03 0.10 -0.04 7.15 7.21 2oysA1 TYR 143 HE2 0.01 -0.02 0.03 -0.04 6.85 6.83 2oysA1 GLY 145 HA2 0.25 -0.08 0.16 -0.51 4.01 3.83 2oysA1 GLY 145 HA3 0.21 -0.16 0.19 -0.51 4.01 3.73 2oysA1 GLY 146 H 0.16 0.45 0.17 -0.55 8.43 8.66 2oysA1 GLY 146 HA2 0.02 0.27 0.47 -0.51 4.01 4.26 2oysA1 GLY 146 HA3 0.14 -0.09 0.21 -0.51 4.01 3.76 2oysA1 GLN 147 H 0.03 0.78 0.36 -0.55 8.47 9.09 2oysA1 GLN 147 HA 0.10 0.08 0.77 -0.75 4.36 4.56 2oysA1 GLN 147 HB2 0.07 -0.01 0.07 -0.04 2.15 2.23 2oysA1 GLN 147 HB3 0.01 0.02 0.16 -0.04 2.02 2.17 2oysA1 GLN 147 HG2 0.21 -0.02 -0.43 -0.04 2.40 2.11 2oysA1 GLN 147 HG3 0.06 -0.00 0.01 -0.04 2.39 2.41 2oysA1 GLN 147 HE21 0.23 0.05 -0.06 -0.04 6.97 7.15 2oysA1 GLN 147 HE22 0.20 0.02 -0.11 -0.04 7.69 7.75 2oysA1 ILE 148 H 0.10 0.15 0.09 -0.55 8.25 8.03 2oysA1 ILE 148 HA 0.10 0.14 0.56 -0.75 4.18 4.23 2oysA1 ILE 148 HB 0.06 -0.04 0.16 -0.04 1.89 2.02 2oysA1 ILE 148 HG12 0.09 0.05 0.04 -0.04 1.49 1.64 2oysA1 ILE 148 HG13 0.05 -0.08 0.01 -0.04 1.21 1.16 2oysA1 ILE 148 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.72 2oysA1 ILE 148 HD13 0.13 0.01 -0.19 -0.04 0.88 0.79 2oysA1 LEU 149 H 0.16 0.47 0.38 -0.55 8.37 8.84 2oysA1 LEU 149 HA 0.17 0.05 0.40 -0.75 4.35 4.22 2oysA1 LEU 149 HB2 0.28 0.01 0.03 -0.04 1.64 1.91 2oysA1 LEU 149 HB3 0.15 0.02 -0.04 -0.04 1.64 1.72 2oysA1 LEU 149 HG 0.07 -0.06 -0.32 -0.04 1.64 1.30 2oysA1 LEU 149 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.84 2oysA1 LEU 149 HD23 -0.02 0.01 -0.28 -0.04 0.89 0.56 2oysA1 HIS 150 H 0.12 0.38 0.16 -0.55 8.41 8.52 2oysA1 HIS 150 HA 0.02 0.08 0.49 -0.75 4.63 4.48 2oysA1 HIS 150 HB2 0.02 0.16 -0.32 -0.04 3.26 3.08 2oysA1 HIS 150 HB3 0.01 -0.07 -0.09 -0.04 3.20 3.01 2oysA1 HIS 150 HD2 -0.01 -0.08 -0.26 -0.04 6.97 6.57 2oysA1 HIS 150 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.67 2oysA1 GLN 151 H -0.63 0.27 0.16 -0.55 8.47 7.73 2oysA1 GLN 151 HA -0.09 0.18 1.00 -0.75 4.36 4.70 2oysA1 GLN 151 HB2 -0.14 -0.02 0.02 -0.04 2.15 1.97 2oysA1 GLN 151 HB3 -0.08 -0.04 -0.03 -0.04 2.02 1.82 2oysA1 GLN 151 HG2 -0.03 0.07 -0.15 -0.04 2.40 2.25 2oysA1 GLN 151 HG3 -0.05 0.02 -0.26 -0.04 2.39 2.05 2oysA1 GLN 151 HE21 0.01 0.41 0.06 -0.04 6.97 7.40 2oysA1 GLN 151 HE22 -0.01 -0.06 -0.03 -0.04 7.69 7.55 2oysA1 VAL 152 H -0.07 0.69 0.31 -0.55 8.24 8.62 2oysA1 VAL 152 HA -0.08 0.19 0.95 -0.75 4.13 4.43 2oysA1 VAL 152 HB -0.02 -0.03 0.11 -0.04 2.12 2.14 2oysA1 VAL 152 HG13 -0.05 -0.03 -0.26 -0.04 0.97 0.59 2oysA1 VAL 152 HG23 0.12 0.03 -0.23 -0.04 0.95 0.84 2oysA1 SER 153 H -0.06 0.29 0.07 -0.55 8.46 8.22 2oysA1 SER 153 HA -0.05 0.22 1.01 -0.75 4.49 4.91 2oysA1 SER 153 HB2 -0.04 0.02 0.04 -0.04 3.95 3.93 2oysA1 SER 153 HB3 -0.03 -0.09 -0.10 -0.04 3.93 3.67 2oysA1 ILE 154 H -0.09 0.64 0.31 -0.55 8.25 8.55 2oysA1 ILE 154 HA -0.12 0.20 0.86 -0.75 4.18 4.37 2oysA1 ILE 154 HB -0.28 -0.06 0.09 -0.04 1.89 1.59 2oysA1 ILE 154 HG12 -0.26 0.06 -0.08 -0.04 1.49 1.18 2oysA1 ILE 154 HG13 -0.22 -0.03 -0.21 -0.04 1.21 0.72 2oysA1 ILE 154 HG23 -0.45 -0.00 -0.14 -0.04 0.93 0.30 2oysA1 ILE 154 HD13 -0.77 0.01 -0.08 -0.04 0.88 0.00 2oysA1 THR 155 H -0.05 0.31 0.10 -0.55 8.28 8.09 2oysA1 THR 155 HA 0.00 0.34 0.82 -0.75 4.39 4.80 2oysA1 THR 155 HB 0.01 0.02 -0.09 -0.04 4.32 4.21 2oysA1 THR 155 HG23 -0.01 0.00 -0.40 -0.04 1.22 0.78 2oysA1 ASN 156 H 0.04 0.44 0.35 -0.55 8.53 8.81 2oysA1 ASN 156 HA 0.06 0.03 0.48 -0.75 4.76 4.59 2oysA1 ASN 156 HB2 0.06 -0.05 0.24 -0.04 2.88 3.09 2oysA1 ASN 156 HB3 0.04 0.16 0.27 -0.04 2.79 3.21 2oysA1 ASN 156 HD21 0.03 0.03 0.01 -0.04 7.03 7.05 2oysA1 ASN 156 HD22 0.03 0.01 -0.04 -0.04 7.74 7.70 2oysA1 SER 157 H 0.02 0.16 -0.15 -0.55 8.46 7.94 2oysA1 SER 157 HA 0.02 0.10 0.44 -0.75 4.49 4.29 2oysA1 SER 157 HB2 0.01 -0.05 0.03 -0.04 3.95 3.90 2oysA1 SER 157 HB3 0.01 0.05 0.07 -0.04 3.93 4.02 2oysA1 LEU 158 H 0.01 0.17 -0.37 -0.55 8.37 7.64 2oysA1 LEU 158 HA 0.01 0.22 0.87 -0.75 4.35 4.70 2oysA1 LEU 158 HB2 -0.01 -0.03 0.13 -0.04 1.64 1.69 2oysA1 LEU 158 HB3 -0.00 0.00 0.18 -0.04 1.64 1.78 2oysA1 LEU 158 HG 0.00 -0.11 -0.20 -0.04 1.64 1.29 2oysA1 LEU 158 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 2oysA1 LEU 158 HD23 0.00 0.07 -0.06 -0.04 0.89 0.87 2oysA1 LYS 159 H 0.02 0.43 -0.24 -0.55 8.42 8.07 2oysA1 LYS 159 HA 0.02 0.02 0.44 -0.75 4.32 4.05 2oysA1 LYS 159 HB2 0.10 -0.03 0.08 -0.04 1.87 1.99 2oysA1 LYS 159 HB3 0.08 -0.02 0.18 -0.04 1.79 1.99 2oysA1 LYS 159 HG2 0.04 0.23 0.13 -0.04 1.46 1.82 2oysA1 LYS 159 HG3 0.04 -0.03 -0.05 -0.04 1.46 1.38 2oysA1 LYS 159 HD2 0.05 -0.02 -0.00 -0.04 1.69 1.67 2oysA1 LYS 159 HD3 0.05 -0.05 0.08 -0.04 1.68 1.73 2oysA1 LYS 159 HE2 0.03 -0.02 0.03 -0.04 2.99 2.98 2oysA1 LYS 159 HE3 0.03 0.07 0.06 -0.04 2.99 3.11 2oysA1 ASP 160 H 0.02 0.14 -0.28 -0.55 8.40 7.73 2oysA1 ASP 160 HA 0.03 0.09 0.40 -0.75 4.63 4.40 2oysA1 ASP 160 HB2 0.01 0.01 0.02 -0.04 2.71 2.72 2oysA1 ASP 160 HB3 0.02 0.05 0.08 -0.04 2.70 2.80 2oysA1 ILE 161 H 0.00 0.40 -0.39 -0.55 8.25 7.72 2oysA1 ILE 161 HA 0.01 0.23 0.95 -0.75 4.18 4.61 2oysA1 ILE 161 HB -0.00 0.00 0.13 -0.04 1.89 1.98 2oysA1 ILE 161 HG12 -0.01 0.27 0.12 -0.04 1.49 1.83 2oysA1 ILE 161 HG13 -0.03 -0.04 -0.28 -0.04 1.21 0.83 2oysA1 ILE 161 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.83 2oysA1 ILE 161 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.84 2oysA1 ALA 162 H -0.01 0.47 -0.17 -0.55 8.40 8.14 2oysA1 ALA 162 HA -0.12 0.01 0.35 -0.75 4.34 3.83 2oysA1 ALA 162 HB3 -0.08 0.00 0.10 -0.04 1.41 1.39 2oysA1 GLU 163 H 0.03 0.18 -0.18 -0.55 8.60 8.08 2oysA1 GLU 163 HA 0.02 0.05 0.38 -0.75 4.29 3.99 2oysA1 GLU 163 HB2 0.02 0.00 0.07 -0.04 2.09 2.14 2oysA1 GLU 163 HB3 0.01 0.08 -0.09 -0.04 1.99 1.96 2oysA1 GLU 163 HG2 0.06 -0.06 0.00 -0.04 2.34 2.30 2oysA1 GLU 163 HG3 0.03 0.03 -0.00 -0.04 2.34 2.36 2oysA1 ALA 164 H 0.00 0.06 -0.27 -0.55 8.40 7.65 2oysA1 ALA 164 HA -0.01 0.08 0.37 -0.75 4.34 4.02 2oysA1 ALA 164 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 2oysA1 GLN 165 H -0.02 0.46 -0.18 -0.55 8.47 8.19 2oysA1 GLN 165 HA 0.01 0.03 0.44 -0.75 4.36 4.09 2oysA1 GLN 165 HB2 -0.06 0.06 0.11 -0.04 2.15 2.22 2oysA1 GLN 165 HB3 -0.02 -0.10 -0.06 -0.04 2.02 1.80 2oysA1 GLN 165 HG2 0.00 -0.01 0.01 -0.04 2.40 2.35 2oysA1 GLN 165 HG3 -0.02 0.15 -0.02 -0.04 2.39 2.45 2oysA1 GLN 165 HE21 -0.05 0.26 0.09 -0.04 6.97 7.24 2oysA1 GLN 165 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 2oysA1 LEU 166 H -0.04 0.51 -0.15 -0.55 8.37 8.15 2oysA1 LEU 166 HA -0.04 -0.03 0.29 -0.75 4.35 3.82 2oysA1 LEU 166 HB2 -0.02 0.15 0.12 -0.04 1.64 1.85 2oysA1 LEU 166 HB3 -0.02 -0.05 0.06 -0.04 1.64 1.59 2oysA1 LEU 166 HG -0.06 0.15 0.00 -0.04 1.64 1.69 2oysA1 LEU 166 HD13 0.11 -0.04 -0.06 -0.04 0.93 0.89 2oysA1 LEU 166 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.68 2oysA1 GLU 168 HA -0.01 -0.08 0.33 -0.75 4.29 3.77 2oysA1 GLU 168 HB2 0.01 0.12 0.17 -0.04 2.09 2.35 2oysA1 GLU 168 HB3 -0.02 0.06 0.04 -0.04 1.99 2.03 2oysA1 GLU 168 HG2 0.07 -0.03 0.01 -0.04 2.34 2.35 2oysA1 GLU 168 HG3 -0.08 -0.03 -0.05 -0.04 2.34 2.14 2oysA1 ALA 169 H -0.13 0.51 -0.97 -0.55 8.40 7.25 2oysA1 ALA 169 HA -0.41 -0.00 0.39 -0.75 4.34 3.57 2oysA1 ALA 169 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 2oysA1 THR 170 H -0.20 0.62 0.32 -0.55 8.28 8.47 2oysA1 THR 170 HA -0.08 0.02 0.36 -0.75 4.39 3.94 2oysA1 THR 170 HB -0.34 0.02 -0.08 -0.04 4.32 3.88 2oysA1 THR 170 HG23 -0.07 0.00 -0.19 -0.04 1.22 0.92 2oysA1 TYR 171 H -0.32 0.18 -0.37 -0.55 8.29 7.23 2oysA1 TYR 171 HA -0.05 0.05 0.36 -0.75 4.56 4.16 2oysA1 TYR 171 HB2 -0.09 0.18 0.09 -0.04 3.06 3.20 2oysA1 TYR 171 HB3 -0.06 -0.02 -0.01 -0.04 2.98 2.85 2oysA1 TYR 171 HD2 -0.04 0.01 -0.00 -0.04 7.15 7.08 2oysA1 TYR 171 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.76 2oysA1 LYS 172 H -0.07 0.43 -0.23 -0.55 8.42 7.99 2oysA1 LYS 172 HA -0.03 0.02 0.39 -0.75 4.32 3.95 2oysA1 LYS 172 HB2 -0.13 0.12 0.10 -0.04 1.87 1.92 2oysA1 LYS 172 HB3 -0.04 -0.01 -0.08 -0.04 1.79 1.62 2oysA1 LYS 172 HG2 -0.23 0.12 0.07 -0.04 1.46 1.37 2oysA1 LYS 172 HG3 -0.36 -0.05 0.00 -0.04 1.46 1.01 2oysA1 LYS 172 HD2 0.01 0.06 0.03 -0.04 1.69 1.74 2oysA1 LYS 172 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 2oysA1 LYS 172 HE2 0.05 -0.04 0.01 -0.04 2.99 2.97 2oysA1 LYS 172 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 2oysA1 ILE 173 H -0.05 0.51 -0.16 -0.55 8.25 8.00 2oysA1 ILE 173 HA -0.05 0.02 0.38 -0.75 4.18 3.78 2oysA1 ILE 173 HB -0.03 0.12 0.13 -0.04 1.89 2.07 2oysA1 ILE 173 HG12 0.01 -0.02 -0.07 -0.04 1.49 1.37 2oysA1 ILE 173 HG13 -0.01 0.04 -0.03 -0.04 1.21 1.17 2oysA1 ILE 173 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.69 2oysA1 ILE 173 HD13 -0.01 -0.03 -0.17 -0.04 0.88 0.64 2oysA1 GLU 174 H 0.00 0.59 -0.20 -0.55 8.60 8.45 2oysA1 GLU 174 HA -0.00 0.02 0.37 -0.75 4.29 3.92 2oysA1 GLU 174 HB2 0.06 0.12 0.13 -0.04 2.09 2.36 2oysA1 GLU 174 HB3 0.03 -0.04 0.00 -0.04 1.99 1.94 2oysA1 GLU 174 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.27 2oysA1 GLU 174 HG3 0.02 0.14 0.02 -0.04 2.34 2.47 2oysA1 ASP 175 H -0.03 0.42 -0.35 -0.55 8.40 7.90 2oysA1 ASP 175 HA -0.03 0.02 0.43 -0.75 4.63 4.30 2oysA1 ASP 175 HB2 -0.06 0.22 0.12 -0.04 2.71 2.95 2oysA1 ASP 175 HB3 -0.05 -0.09 -0.04 -0.04 2.70 2.48 2oysA1 VAL 176 H -0.12 0.42 -0.29 -0.55 8.24 7.69 2oysA1 VAL 176 HA -0.24 0.04 0.60 -0.75 4.13 3.77 2oysA1 VAL 176 HB -0.18 0.16 0.18 -0.04 2.12 2.23 2oysA1 VAL 176 HG13 -0.24 0.01 -0.12 -0.04 0.97 0.59 2oysA1 VAL 176 HG23 -0.71 0.01 -0.00 -0.04 0.95 0.21 2oysA1 LEU 177 H -0.05 0.46 0.00 -0.55 8.37 8.23 2oysA1 LEU 177 HA 0.00 0.08 0.45 -0.75 4.35 4.12 2oysA1 LEU 177 HB2 -0.00 0.03 0.12 -0.04 1.64 1.75 2oysA1 LEU 177 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 2oysA1 LEU 177 HG -0.00 0.07 -0.05 -0.04 1.64 1.61 2oysA1 LEU 177 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 2oysA1 LEU 177 HD23 0.03 0.02 -0.06 -0.04 0.89 0.84 2oysA1 GLU 178 H -0.02 0.43 -0.28 -0.55 8.60 8.18 2oysA1 GLU 178 HA 0.00 0.09 0.56 -0.75 4.29 4.18 2oysA1 GLU 178 HB2 -0.01 0.14 0.15 -0.04 2.09 2.32 2oysA1 GLU 178 HB3 -0.01 -0.07 0.07 -0.04 1.99 1.94 2oysA1 GLU 178 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.23 2oysA1 GLU 178 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.32 2oysA1 GLY 179 H -0.02 0.34 -0.72 -0.55 8.43 7.49 2oysA1 GLY 179 HA2 0.02 0.12 0.31 -0.51 4.01 3.94 2oysA1 GLY 179 HA3 0.02 0.02 0.40 -0.51 4.01 3.94 2oysA1 LYS 180 H -0.03 0.50 -0.08 -0.55 8.42 8.26 2oysA1 LYS 180 HA -0.00 0.07 0.55 -0.75 4.32 4.19 2oysA1 LYS 180 HB2 -0.03 0.04 0.12 -0.04 1.87 1.95 2oysA1 LYS 180 HB3 -0.02 -0.09 0.04 -0.04 1.79 1.68 2oysA1 LYS 180 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.38 2oysA1 LYS 180 HG3 -0.02 0.06 -0.08 -0.04 1.46 1.38 2oysA1 LYS 180 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.61 2oysA1 LYS 180 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.57 2oysA1 LYS 180 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 2oysA1 LYS 180 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2oysA1 ILE 181 H -0.07 0.27 -0.10 -0.55 8.25 7.80 2oysA1 ILE 181 HA 0.01 0.14 0.92 -0.75 4.18 4.50 2oysA1 ILE 181 HB -0.28 -0.02 -0.06 -0.04 1.89 1.48 2oysA1 ILE 181 HG12 -0.03 0.03 -0.13 -0.04 1.49 1.32 2oysA1 ILE 181 HG13 -0.07 -0.08 -0.33 -0.04 1.21 0.69 2oysA1 ILE 181 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.72 2oysA1 ILE 181 HD13 -0.08 0.01 -0.05 -0.04 0.88 0.72 2oysA1 LYS 182 H 0.12 0.16 0.10 -0.55 8.42 8.24 2oysA1 LYS 182 HA 0.36 0.21 0.88 -0.75 4.32 5.02 2oysA1 LYS 182 HB2 0.14 -0.05 0.00 -0.04 1.87 1.92 2oysA1 LYS 182 HB3 0.26 0.03 0.02 -0.04 1.79 2.07 2oysA1 LYS 182 HG2 0.09 0.00 -0.29 -0.04 1.46 1.22 2oysA1 LYS 182 HG3 0.08 -0.04 -0.06 -0.04 1.46 1.41 2oysA1 LYS 182 HD2 0.16 0.14 -0.18 -0.04 1.69 1.76 2oysA1 LYS 182 HD3 0.09 0.07 -0.09 -0.04 1.68 1.71 2oysA1 LYS 182 HE2 0.15 -0.05 0.01 -0.04 2.99 3.06 2oysA1 LYS 182 HE3 0.28 -0.03 0.06 -0.04 2.99 3.27 2oysA1 TYR 183 H 0.48 0.19 0.12 -0.55 8.29 8.52 2oysA1 TYR 183 HA -0.02 0.00 0.32 -0.75 4.56 4.11 2oysA1 TYR 183 HB2 -0.39 0.18 0.12 -0.04 3.06 2.93 2oysA1 TYR 183 HB3 -0.08 -0.00 0.14 -0.04 2.98 3.00 2oysA1 TYR 183 HD2 -0.54 0.05 -0.08 -0.04 7.15 6.54 2oysA1 TYR 183 HE2 -0.30 0.09 -0.06 -0.04 6.85 6.54 2oysA1 LYS 184 H -0.33 0.22 0.17 -0.55 8.42 7.92 2oysA1 LYS 184 HA -0.20 0.08 0.84 -0.75 4.32 4.29 2oysA1 LYS 184 HB2 -0.05 -0.04 0.09 -0.04 1.87 1.83 2oysA1 LYS 184 HB3 -0.06 -0.02 0.04 -0.04 1.79 1.70 2oysA1 LYS 184 HG2 0.03 0.09 -0.20 -0.04 1.46 1.34 2oysA1 LYS 184 HG3 0.06 0.35 -0.19 -0.04 1.46 1.64 2oysA1 LYS 184 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 2oysA1 LYS 184 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.57 2oysA1 LYS 184 HE2 0.05 0.01 0.02 -0.04 2.99 3.02 2oysA1 LYS 184 HE3 0.01 -0.06 0.00 -0.04 2.99 2.91 2oysA1 THR 185 H -0.29 0.07 0.12 -0.55 8.28 7.63 2oysA1 THR 185 HA -0.28 0.18 0.51 -0.75 4.39 4.04 2oysA1 THR 185 HB -0.12 0.00 0.07 -0.04 4.32 4.23 2oysA1 THR 185 HG23 -0.19 0.02 -0.05 -0.04 1.22 0.95 2oysA1 THR 186 H -0.01 0.15 0.20 -0.55 8.28 8.07 2oysA1 THR 186 HA 0.00 0.29 0.85 -0.75 4.39 4.78 2oysA1 THR 186 HB 0.07 -0.09 0.17 -0.04 4.32 4.43 2oysA1 THR 186 HG23 0.03 0.07 0.02 -0.04 1.22 1.30 2oysA1 ASP 187 H 0.05 0.24 0.18 -0.55 8.40 8.32 2oysA1 ASP 187 HA 0.03 0.10 0.40 -0.75 4.63 4.41 2oysA1 ASP 187 HB2 0.04 0.07 0.15 -0.04 2.71 2.93 2oysA1 ASP 187 HB3 0.07 -0.00 0.10 -0.04 2.70 2.83 2oysA1 TYR 188 H 0.20 0.10 -0.13 -0.55 8.29 7.90 2oysA1 TYR 188 HA 0.06 0.09 0.40 -0.75 4.56 4.35 2oysA1 TYR 188 HB2 0.05 0.01 0.07 -0.04 3.06 3.15 2oysA1 TYR 188 HB3 0.05 -0.03 0.04 -0.04 2.98 3.00 2oysA1 TYR 188 HD2 0.09 -0.01 -0.14 -0.04 7.15 7.05 2oysA1 TYR 188 HE2 0.15 0.05 -0.10 -0.04 6.85 6.91 2oysA1 GLN 189 H 0.16 0.05 -0.33 -0.55 8.47 7.80 2oysA1 GLN 189 HA -0.04 0.18 0.47 -0.75 4.36 4.21 2oysA1 GLN 189 HB2 0.03 -0.09 0.17 -0.04 2.15 2.22 2oysA1 GLN 189 HB3 -0.03 0.07 -0.02 -0.04 2.02 2.00 2oysA1 GLN 189 HG2 0.22 0.30 -0.12 -0.04 2.40 2.75 2oysA1 GLN 189 HG3 0.30 -0.20 -0.05 -0.04 2.39 2.40 2oysA1 GLN 189 HE21 0.15 0.17 -0.32 -0.04 6.97 6.93 2oysA1 GLN 189 HE22 0.20 0.63 0.08 -0.04 7.69 8.56 2oysA1 GLU 190 H -0.00 0.45 -0.04 -0.55 8.60 8.46 2oysA1 GLU 190 HA -0.02 -0.01 0.51 -0.75 4.29 4.01 2oysA1 GLU 190 HB2 0.01 0.06 0.17 -0.04 2.09 2.29 2oysA1 GLU 190 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 2oysA1 GLU 190 HG2 -0.04 0.13 -0.07 -0.04 2.34 2.33 2oysA1 GLU 190 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.31 2oysA1 ARG 191 H -0.00 0.57 -0.14 -0.55 8.46 8.34 2oysA1 ARG 191 HA 0.02 0.04 0.49 -0.75 4.34 4.13 2oysA1 ARG 191 HB2 -0.03 0.09 0.15 -0.04 1.90 2.07 2oysA1 ARG 191 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.74 2oysA1 ARG 191 HG2 0.02 -0.02 0.04 -0.04 1.67 1.67 2oysA1 ARG 191 HG3 0.03 0.10 0.08 -0.04 1.67 1.83 2oysA1 ARG 191 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.20 2oysA1 ARG 191 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.17 2oysA1 ALA 192 H -0.11 0.42 -0.20 -0.55 8.40 7.96 2oysA1 ALA 192 HA -0.01 -0.02 0.43 -0.75 4.34 3.98 2oysA1 ALA 192 HB3 -0.21 0.05 0.14 -0.04 1.41 1.35 2oysA1 TYR 193 H 0.12 0.40 -0.32 -0.55 8.29 7.94 2oysA1 TYR 193 HA 0.28 0.08 0.45 -0.75 4.56 4.61 2oysA1 TYR 193 HB2 -0.45 0.05 0.13 -0.04 3.06 2.76 2oysA1 TYR 193 HB3 -0.13 0.09 0.27 -0.04 2.98 3.17 2oysA1 TYR 193 HD2 -0.23 0.01 -0.02 -0.04 7.15 6.88 2oysA1 TYR 193 HE2 -0.39 0.08 -0.25 -0.04 6.85 6.24 2oysA1 GLN 194 H 0.07 0.53 0.03 -0.55 8.47 8.55 2oysA1 GLN 194 HA -0.25 0.06 0.40 -0.75 4.36 3.82 2oysA1 GLN 194 HB2 -0.00 0.05 0.17 -0.04 2.15 2.32 2oysA1 GLN 194 HB3 -0.03 -0.04 0.06 -0.04 2.02 1.97 2oysA1 GLN 194 HG2 0.12 0.17 0.16 -0.04 2.40 2.81 2oysA1 GLN 194 HG3 0.05 -0.07 0.06 -0.04 2.39 2.38 2oysA1 GLN 194 HE21 0.21 0.24 0.03 -0.04 6.97 7.41 2oysA1 GLN 194 HE22 0.24 -0.15 0.11 -0.04 7.69 7.85 2oysA1 THR 195 H -0.02 0.54 -0.30 -0.55 8.28 7.95 2oysA1 THR 195 HA -0.06 -0.01 0.42 -0.75 4.39 3.98 2oysA1 THR 195 HB -0.01 0.12 0.16 -0.04 4.32 4.54 2oysA1 THR 195 HG23 -0.04 -0.03 -0.06 -0.04 1.22 1.05 2oysA1 LEU 196 H -0.04 0.64 -0.04 -0.55 8.37 8.38 2oysA1 LEU 196 HA -0.25 -0.05 0.48 -0.75 4.35 3.77 2oysA1 LEU 196 HB2 0.09 0.21 0.24 -0.04 1.64 2.14 2oysA1 LEU 196 HB3 -0.32 0.01 -0.04 -0.04 1.64 1.25 2oysA1 LEU 196 HG -0.01 -0.02 0.07 -0.04 1.64 1.64 2oysA1 LEU 196 HD13 -0.02 0.04 0.03 -0.04 0.93 0.94 2oysA1 LEU 196 HD23 -0.42 -0.03 0.05 -0.04 0.89 0.45 2oysA1 LYS 197 H -0.21 0.62 -0.15 -0.55 8.42 8.12 2oysA1 LYS 197 HA -0.60 0.02 0.35 -0.75 4.32 3.34 2oysA1 LYS 197 HB2 -0.11 0.07 0.06 -0.04 1.87 1.86 2oysA1 LYS 197 HB3 -0.17 0.08 0.13 -0.04 1.79 1.79 2oysA1 LYS 197 HG2 0.11 -0.06 -0.25 -0.04 1.46 1.21 2oysA1 LYS 197 HG3 0.45 -0.04 -0.01 -0.04 1.46 1.82 2oysA1 LYS 197 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.58 2oysA1 LYS 197 HD3 0.17 -0.01 0.03 -0.04 1.68 1.83 2oysA1 LYS 197 HE2 0.23 0.03 0.10 -0.04 2.99 3.31 2oysA1 LYS 197 HE3 -0.40 -0.06 -0.04 -0.04 2.99 2.45 2oysA1 LEU 198 H -0.15 0.45 -0.21 -0.55 8.37 7.92 2oysA1 LEU 198 HA -0.09 0.02 0.38 -0.75 4.35 3.91 2oysA1 LEU 198 HB2 -0.10 0.17 0.15 -0.04 1.64 1.81 2oysA1 LEU 198 HB3 -0.08 -0.08 0.03 -0.04 1.64 1.47 2oysA1 LEU 198 HG -0.07 0.21 0.13 -0.04 1.64 1.86 2oysA1 LEU 198 HD13 -0.05 -0.03 0.01 -0.04 0.93 0.81 2oysA1 LEU 198 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 2oysA1 ILE 199 H -0.25 0.34 -0.29 -0.55 8.25 7.51 2oysA1 ILE 199 HA -0.17 0.03 0.54 -0.75 4.18 3.82 2oysA1 ILE 199 HB -0.40 0.13 0.19 -0.04 1.89 1.77 2oysA1 ILE 199 HG12 -0.12 -0.07 0.02 -0.04 1.49 1.28 2oysA1 ILE 199 HG13 -0.16 0.17 0.08 -0.04 1.21 1.26 2oysA1 ILE 199 HG23 -0.35 -0.03 -0.12 -0.04 0.93 0.39 2oysA1 ILE 199 HD13 -0.15 -0.03 -0.02 -0.04 0.88 0.64 2oysA1 LEU 200 H -0.58 0.76 0.08 -0.55 8.37 8.08 2oysA1 LEU 200 HA -1.20 -0.06 0.41 -0.75 4.35 2.74 2oysA1 LEU 200 HB2 -0.81 0.11 0.04 -0.04 1.64 0.95 2oysA1 LEU 200 HB3 -0.55 -0.05 0.02 -0.04 1.64 1.02 2oysA1 LEU 200 HG -0.90 0.05 0.07 -0.04 1.64 0.82 2oysA1 LEU 200 HD13 -1.86 0.02 -0.10 -0.04 0.93 -1.04 2oysA1 LEU 200 HD23 -0.88 -0.04 -0.06 -0.04 0.89 -0.14 2oysA1 GLU 201 H -0.19 0.35 -0.57 -0.55 8.60 7.65 2oysA1 GLU 201 HA -0.36 0.04 0.46 -0.75 4.29 3.68 2oysA1 ASN 202 H -0.10 0.37 -0.23 -0.55 8.53 8.01 2oysA1 ASN 202 HA -0.03 0.14 0.73 -0.75 4.76 4.85 2oysA1 ASN 202 HB2 0.02 0.08 0.10 -0.04 2.88 3.04 2oysA1 ASN 202 HB3 0.01 -0.10 0.15 -0.04 2.79 2.80 2oysA1 ASN 202 HD21 -0.05 -0.06 0.03 -0.04 7.03 6.91 2oysA1 ASN 202 HD22 -0.04 0.02 0.09 -0.04 7.74 7.76 2oysA1 TYR 203 H 0.06 0.24 -0.45 -0.55 8.29 7.59 2oysA1 TYR 203 HA -0.08 -0.04 0.50 -0.75 4.56 4.18 2oysA1 TYR 203 HB2 -0.18 0.30 0.13 -0.04 3.06 3.27 2oysA1 TYR 203 HB3 -0.18 -0.03 0.06 -0.04 2.98 2.78 2oysA1 TYR 203 HD2 -0.79 -0.03 -0.07 -0.04 7.15 6.22 2oysA1 TYR 203 HE2 -0.28 -0.03 -0.06 -0.04 6.85 6.44 2oysA1 ASP 204 H 0.02 0.01 0.18 -0.55 8.40 8.06 2oysA1 ASP 204 HA 0.04 0.10 0.44 -0.75 4.63 4.46 2oysA1 ASP 204 HB2 0.02 0.06 0.17 -0.04 2.71 2.92 2oysA1 ASP 204 HB3 0.10 -0.05 0.13 -0.04 2.70 2.84 2oysA1 SER 205 H 0.05 0.12 0.20 -0.55 8.46 8.27 2oysA1 SER 205 HA 0.07 0.20 0.41 -0.75 4.49 4.42 2oysA1 SER 205 HB2 0.04 -0.07 0.08 -0.04 3.95 3.95 2oysA1 SER 205 HB3 0.04 0.04 0.09 -0.04 3.93 4.06 2oysA1 GLU 206 H 0.08 -0.07 -0.36 -0.55 8.60 7.71 2oysA1 GLU 206 HA 0.09 0.22 0.65 -0.75 4.29 4.50 2oysA1 GLU 206 HB2 0.06 -0.07 -0.01 -0.04 2.09 2.03 2oysA1 GLU 206 HB3 0.06 0.03 0.08 -0.04 1.99 2.12 2oysA1 GLU 206 HG2 0.05 -0.09 -0.05 -0.04 2.34 2.21 2oysA1 GLU 206 HG3 0.04 -0.02 -0.01 -0.04 2.34 2.31 2oysA1 HIS 207 H 0.22 0.32 -0.35 -0.55 8.41 8.05 2oysA1 HIS 207 HA 0.13 0.07 0.52 -0.75 4.63 4.60 2oysA1 HIS 207 HB2 0.08 -0.12 0.16 -0.04 3.26 3.34 2oysA1 HIS 207 HB3 0.19 0.08 0.13 -0.04 3.20 3.56 2oysA1 HIS 207 HD2 -0.17 -0.05 0.06 -0.04 6.97 6.76 2oysA1 HIS 207 HE1 0.34 0.08 -0.09 -0.04 7.75 8.04 2oysA1 PHE 208 H 0.11 0.58 0.31 -0.55 8.34 8.78 2oysA1 PHE 208 HA 0.16 0.08 0.29 -0.75 4.62 4.39 2oysA1 PHE 208 HB2 0.04 0.02 -0.27 -0.04 3.15 2.90 2oysA1 PHE 208 HB3 0.03 0.04 -0.27 -0.04 3.06 2.81 2oysA1 PHE 208 HD2 0.14 0.03 -0.12 -0.04 7.28 7.29 2oysA1 PHE 208 HE2 0.10 -0.02 -0.02 -0.04 7.38 7.40 2oysA1 PHE 208 HZ 0.13 -0.03 -0.01 -0.04 7.32 7.37 2oysA1 GLU 209 H 0.72 0.08 -0.11 -0.55 8.60 8.74 2oysA1 GLU 209 HA 0.11 0.09 0.45 -0.75 4.29 4.19 2oysA1 GLU 209 HB2 0.26 -0.10 0.04 -0.04 2.09 2.26 2oysA1 GLU 209 HB3 0.10 0.05 -0.01 -0.04 1.99 2.09 2oysA1 GLU 209 HG2 0.48 0.05 0.04 -0.04 2.34 2.87 2oysA1 GLU 209 HG3 0.70 0.27 0.14 -0.04 2.34 3.41 2oysA1 LYS 210 H 0.32 0.04 -0.27 -0.55 8.42 7.96 2oysA1 LYS 210 HA 0.12 0.00 0.26 -0.75 4.32 3.95 2oysA1 LYS 210 HB2 0.10 -0.12 0.07 -0.04 1.87 1.88 2oysA1 LYS 210 HB3 0.20 0.20 0.07 -0.04 1.79 2.22 2oysA1 LYS 210 HG2 0.19 -0.09 0.07 -0.04 1.46 1.59 2oysA1 LYS 210 HG3 0.22 0.02 0.05 -0.04 1.46 1.72 2oysA1 LYS 210 HD2 0.09 -0.06 -0.17 -0.04 1.69 1.51 2oysA1 LYS 210 HD3 0.09 -0.06 -0.25 -0.04 1.68 1.42 2oysA1 LYS 210 HE2 -0.16 0.07 0.07 -0.04 2.99 2.93 2oysA1 LYS 210 HE3 -0.05 0.05 -0.05 -0.04 2.99 2.89 2oysA1 TYR 212 HA -0.09 -0.10 0.33 -0.75 4.56 3.95 2oysA1 TYR 212 HB2 -0.59 0.04 0.13 -0.04 3.06 2.60 2oysA1 TYR 212 HB3 -0.03 0.11 0.16 -0.04 2.98 3.18 2oysA1 TYR 212 HD2 -0.04 0.01 -0.13 -0.04 7.15 6.95 2oysA1 TYR 212 HE2 -0.10 0.07 -0.02 -0.04 6.85 6.76 2oysA1 TRP 213 H 0.46 0.73 -0.63 -0.55 7.97 7.99 2oysA1 TRP 213 HA -0.15 0.02 0.39 -0.75 4.62 4.13 2oysA1 TRP 213 HB2 -0.23 0.18 0.11 -0.04 3.23 3.25 2oysA1 TRP 213 HB3 -1.13 -0.15 -0.07 -0.04 3.23 1.84 2oysA1 TRP 213 HD1 0.05 0.11 0.01 -0.04 7.22 7.35 2oysA1 TRP 213 HE1 -0.09 0.54 0.21 -0.04 10.20 10.82 2oysA1 TRP 213 HE3 -1.43 -0.07 -0.27 -0.04 7.59 5.78 2oysA1 TRP 213 HZ2 0.04 0.00 -0.10 -0.04 7.44 7.35 2oysA1 TRP 213 HZ3 -0.49 0.02 -0.12 -0.04 7.13 6.51 2oysA1 TRP 213 HH2 -0.15 0.01 -0.03 -0.04 7.19 6.98 2oysA1 GLU 214 H 0.30 0.68 0.31 -0.55 8.60 9.33 2oysA1 GLU 214 HA 0.35 -0.05 0.54 -0.75 4.29 4.37 2oysA1 GLU 214 HB2 0.16 0.04 0.04 -0.04 2.09 2.29 2oysA1 GLU 214 HB3 0.16 -0.05 0.02 -0.04 1.99 2.07 2oysA1 GLU 214 HG2 0.38 -0.11 0.05 -0.04 2.34 2.62 2oysA1 GLU 214 HG3 0.46 0.45 0.15 -0.04 2.34 3.35 2oysA1 LYS 215 H 0.04 0.20 -0.17 -0.55 8.42 7.94 2oysA1 LYS 215 HA 0.00 0.02 0.38 -0.75 4.32 3.97 2oysA1 LYS 215 HB2 -0.05 0.03 0.11 -0.04 1.87 1.92 2oysA1 LYS 215 HB3 -0.15 0.08 -0.03 -0.04 1.79 1.66 2oysA1 LYS 215 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 2oysA1 LYS 215 HG3 -0.03 -0.01 0.07 -0.04 1.46 1.46 2oysA1 LYS 215 HD2 0.02 -0.04 0.00 -0.04 1.69 1.62 2oysA1 LYS 215 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 2oysA1 LYS 215 HE2 0.04 -0.04 -0.05 -0.04 2.99 2.91 2oysA1 LYS 215 HE3 0.03 0.06 -0.04 -0.04 2.99 3.00 2oysA1 LYS 216 H -0.14 0.45 -0.30 -0.55 8.42 7.88 2oysA1 LYS 216 HA -0.05 0.13 0.70 -0.75 4.32 4.34 2oysA1 LYS 216 HB2 -0.28 0.00 0.05 -0.04 1.87 1.61 2oysA1 LYS 216 HB3 0.19 -0.02 0.09 -0.04 1.79 2.01 2oysA1 LYS 216 HG2 -0.77 0.01 -0.03 -0.04 1.46 0.64 2oysA1 LYS 216 HG3 -1.16 -0.02 -0.03 -0.04 1.46 0.21 2oysA1 LYS 216 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 2oysA1 LYS 216 HD3 -0.16 0.03 -0.04 -0.04 1.68 1.46 2oysA1 LYS 216 HE2 -0.32 -0.04 -0.04 -0.04 2.99 2.55 2oysA1 LYS 216 HE3 -0.28 -0.00 -0.02 -0.04 2.99 2.64 2oysA1 ARG 217 H 0.06 0.29 -0.50 -0.55 8.46 7.76 2oysA1 ARG 217 HA 0.14 -0.05 0.37 -0.75 4.34 4.05 2oysA1 ARG 217 HB2 0.12 0.24 -0.08 -0.04 1.90 2.14 2oysA1 ARG 217 HB3 0.13 -0.07 0.19 -0.04 1.80 2.00 2oysA1 ARG 217 HG2 0.07 -0.04 0.03 -0.04 1.67 1.69 2oysA1 ARG 217 HG3 0.04 0.09 -0.24 -0.04 1.67 1.52 2oysA1 ARG 217 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.13 2oysA1 ARG 217 HD3 -0.02 0.05 -0.05 -0.04 3.22 3.17 2oysA1 LEU 218 H -0.12 0.61 -0.03 -0.55 8.37 8.29 2oysA1 LEU 218 HA -0.61 0.11 0.39 -0.75 4.35 3.48 2oysA1 LEU 218 HB2 -0.93 -0.02 0.11 -0.04 1.64 0.75 2oysA1 LEU 218 HB3 -1.82 -0.05 -0.07 -0.04 1.64 -0.34 2oysA1 LEU 218 HG -1.09 0.08 -0.11 -0.04 1.64 0.48 2oysA1 LEU 218 HD13 -1.62 0.02 -0.06 -0.04 0.93 -0.77 2oysA1 LEU 218 HD23 -2.30 -0.01 -0.04 -0.04 0.89 -1.50 2oysA1 PHE 219 H 0.15 0.14 -0.23 -0.55 8.34 7.85 2oysA1 PHE 219 HA 0.23 0.11 0.49 -0.75 4.62 4.70 2oysA1 PHE 219 HB2 0.13 -0.02 0.02 -0.04 3.15 3.24 2oysA1 PHE 219 HB3 0.10 -0.01 -0.06 -0.04 3.06 3.05 2oysA1 PHE 219 HD2 0.14 -0.01 -0.08 -0.04 7.28 7.28 2oysA1 PHE 219 HE2 -0.07 0.13 -0.03 -0.04 7.38 7.37 2oysA1 PHE 219 HZ -0.27 0.04 -0.26 -0.04 7.32 6.79 2oysA1 GLU 220 H 0.24 0.09 -0.30 -0.55 8.60 8.08 2oysA1 GLU 220 HA 0.15 0.09 0.54 -0.75 4.29 4.32 2oysA1 GLU 220 HB2 0.13 0.10 0.17 -0.04 2.09 2.45 2oysA1 GLU 220 HB3 0.10 -0.04 0.14 -0.04 1.99 2.15 2oysA1 GLU 220 HG2 0.08 -0.02 0.02 -0.04 2.34 2.38 2oysA1 GLU 220 HG3 0.12 -0.01 -0.08 -0.04 2.34 2.33 2oysA1 ALA 221 H 0.20 0.61 -0.33 -0.55 8.40 8.34 2oysA1 ALA 221 HA 0.13 0.05 0.63 -0.75 4.34 4.40 2oysA1 ALA 221 HB3 0.23 0.06 -0.09 -0.04 1.41 1.57 2oysA1 ASN 222 H 0.10 0.11 0.12 -0.55 8.53 8.31 2oysA1 ASN 222 HA 0.12 0.17 0.60 -0.75 4.76 4.90 2oysA1 ASN 222 HB2 0.06 -0.05 0.09 -0.04 2.88 2.94 2oysA1 ASN 222 HB3 0.06 -0.02 0.05 -0.04 2.79 2.85 2oysA1 ASN 222 HD21 0.04 0.02 -0.01 -0.04 7.03 7.03 2oysA1 ASN 222 HD22 0.04 -0.02 0.00 -0.04 7.74 7.72 2oysA1 SER 223 H 0.06 0.15 0.01 -0.55 8.46 8.14 2oysA1 SER 223 HA 0.09 0.24 0.58 -0.75 4.49 4.65 2oysA1 SER 223 HB2 -0.04 -0.07 0.16 -0.04 3.95 3.96 2oysA1 SER 223 HB3 0.03 0.16 -0.19 -0.04 3.93 3.89 2oysA1 LEU 224 H -0.43 0.15 0.16 -0.55 8.37 7.70 2oysA1 LEU 224 HA -0.92 0.24 0.49 -0.75 4.35 3.40 2oysA1 LEU 224 HB2 -0.96 0.08 0.09 -0.04 1.64 0.81 2oysA1 LEU 224 HB3 -0.39 -0.13 0.10 -0.04 1.64 1.18 2oysA1 LEU 224 HG -0.22 -0.03 -0.24 -0.04 1.64 1.12 2oysA1 LEU 224 HD13 -0.91 0.03 0.05 -0.04 0.93 0.06 2oysA1 LEU 224 HD23 -0.50 0.02 -0.03 -0.04 0.89 0.33 2oysA1 GLU 225 H -0.11 0.04 -0.01 -0.55 8.60 7.98 2oysA1 GLU 225 HA 0.13 0.17 0.39 -0.75 4.29 4.23 2oysA1 GLU 225 HB2 -0.02 -0.07 0.13 -0.04 2.09 2.09 2oysA1 GLU 225 HB3 0.04 -0.04 0.07 -0.04 1.99 2.01 2oysA1 GLU 225 HG2 0.27 0.04 -0.16 -0.04 2.34 2.45 2oysA1 GLU 225 HG3 0.31 0.10 0.06 -0.04 2.34 2.77 2oysA1 GLU 226 H 0.03 -0.03 -0.33 -0.55 8.60 7.72 2oysA1 GLU 226 HA 0.10 0.10 0.34 -0.75 4.29 4.08 2oysA1 GLU 226 HB2 0.04 -0.05 0.05 -0.04 2.09 2.09 2oysA1 GLU 226 HB3 0.05 -0.01 0.07 -0.04 1.99 2.07 2oysA1 GLU 226 HG2 0.03 0.11 -0.11 -0.04 2.34 2.33 2oysA1 GLU 226 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 2oysA1 TRP 227 H 0.12 0.35 -0.24 -0.55 7.97 7.64 2oysA1 TRP 227 HA -0.10 0.06 0.36 -0.75 4.62 4.19 2oysA1 TRP 227 HB2 -0.23 0.01 0.11 -0.04 3.23 3.08 2oysA1 TRP 227 HB3 -0.31 0.10 0.19 -0.04 3.23 3.16 2oysA1 TRP 227 HD1 -0.13 0.18 -0.10 -0.04 7.22 7.13 2oysA1 TRP 227 HE1 -0.21 0.53 -0.24 -0.04 10.20 10.24 2oysA1 TRP 227 HE3 -0.17 0.00 -0.07 -0.04 7.59 7.31 2oysA1 TRP 227 HZ2 -0.21 0.00 -0.01 -0.04 7.44 7.18 2oysA1 TRP 227 HZ3 -0.07 0.01 -0.00 -0.04 7.13 7.03 2oysA1 TRP 227 HH2 -0.11 0.04 -0.01 -0.04 7.19 7.08 2oysA1 TYR 228 H 0.24 0.36 -0.26 -0.55 8.29 8.07 2oysA1 TYR 228 HA -0.82 0.09 0.42 -0.75 4.56 3.49 2oysA1 TYR 228 HB2 0.06 -0.00 0.07 -0.04 3.06 3.15 2oysA1 TYR 228 HB3 -0.16 0.03 0.15 -0.04 2.98 2.95 2oysA1 TYR 228 HD2 -0.78 0.00 -0.09 -0.04 7.15 6.24 2oysA1 TYR 228 HE2 -0.43 0.05 -0.03 -0.04 6.85 6.41 2oysA1 TYR 229 H 0.03 0.42 -0.03 -0.55 8.29 8.16 2oysA1 TYR 229 HA -0.33 0.14 0.61 -0.75 4.56 4.23 2oysA1 TYR 229 HB2 -0.02 -0.01 0.11 -0.04 3.06 3.11 2oysA1 TYR 229 HB3 -0.06 -0.04 0.05 -0.04 2.98 2.89 2oysA1 TYR 229 HD2 0.03 0.02 0.03 -0.04 7.15 7.19 2oysA1 TYR 229 HE2 0.14 0.02 0.04 -0.04 6.85 7.00 2oysA1 VAL 230 H -0.15 0.48 -0.17 -0.55 8.24 7.85 2oysA1 VAL 230 HA -0.09 0.10 0.81 -0.75 4.13 4.19 2oysA1 VAL 230 HB -0.09 0.06 0.01 -0.04 2.12 2.07 2oysA1 VAL 230 HG13 -0.06 -0.03 0.02 -0.04 0.97 0.87 2oysA1 VAL 230 HG23 -0.00 -0.03 -0.00 -0.04 0.95 0.88 2oysA1 GLU 231 H -0.51 0.36 -0.19 -0.55 8.60 7.71 2oysA1 GLU 231 HA -0.32 0.13 0.74 -0.75 4.29 4.09 2oysA1 GLU 231 HB2 -1.14 0.29 0.15 -0.04 2.09 1.35 2oysA1 GLU 231 HB3 -0.65 -0.01 0.08 -0.04 1.99 1.37 2oysA1 GLU 231 HG2 -0.16 0.09 -0.00 -0.04 2.34 2.22 2oysA1 GLU 231 HG3 -0.20 -0.04 -0.02 -0.04 2.34 2.04