============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 11 0.840 15.257 4.378 -20.488 -99.200 -91.000 TYR 17 0.840 19.234 13.511 -8.976 -99.200 -91.000 TYR 30 0.840 12.310 10.591 11.068 -99.200 -91.000 PHE 43 1.000 11.794 2.550 -6.836 -99.200 -91.000 PHE 46 1.000 13.675 9.013 -8.698 -99.200 -91.000 HIS 58 0.900 6.338 16.718 -25.505 -99.200 -91.000 TYR 60 0.840 -0.373 15.769 -23.829 -99.200 -91.000 HIS 70 0.900 -12.285 6.459 -7.913 -99.200 -91.000 TYR 71 0.840 -5.800 3.194 -15.049 -99.200 -91.000 PHE 74 1.000 1.528 10.597 -11.748 -99.200 -91.000 TYR 77 0.840 -7.258 17.108 -19.316 -99.200 -91.000 TYR 94 0.840 11.230 -9.544 -4.935 -99.200 -91.000 PHE 101 1.000 6.895 -4.787 -13.646 -99.200 -91.000 TYR 106 0.840 -9.421 -10.182 -13.162 -99.200 -91.000 PHE 109 1.000 -9.896 0.989 -15.405 -99.200 -91.000 TYR 119 0.840 -11.137 13.482 -16.292 -99.200 -91.000 PHE 121 1.000 -10.585 1.610 -20.823 -99.200 -91.000 TYR 124 0.840 -8.139 8.063 -18.954 -99.200 -91.000 HIS 127 0.900 -5.793 3.154 -20.806 -99.200 -91.000 TRP 128 1.040 1.772 5.745 -22.824 -99.200 -91.000 TRP6 128 1.020 2.516 7.999 -22.949 -99.200 -91.000 TYR 132 0.840 10.385 3.780 -11.253 -99.200 -91.000 TYR 134 0.840 12.602 -3.018 -5.550 -99.200 -91.000 TYR 143 0.840 21.225 7.202 9.134 -99.200 -91.000 TYR 155 0.840 17.300 1.987 -4.012 -99.200 -91.000 PHE 161 1.000 8.804 -1.753 -17.717 -99.200 -91.000 TRP 166 1.040 -1.568 -2.579 -26.548 -99.200 -91.000 TRP6 166 1.020 -0.891 -4.291 -28.052 -99.200 -91.000 HIS 185 0.900 7.790 -15.454 -14.492 -99.200 -91.000 HIS 187 0.900 15.316 -13.105 -18.613 -99.200 -91.000 TYR 188 0.840 14.606 -3.315 -17.742 -99.200 -91.000 PHE 191 1.000 8.028 -7.042 -18.180 -99.200 -91.000 PHE 198 1.000 -3.455 -10.349 -23.999 -99.200 -91.000 PHE 204 1.000 -4.967 -5.180 -21.785 -99.200 -91.000 TYR 207 0.840 -6.801 -13.714 -21.218 -99.200 -91.000 TRP 208 1.040 -5.947 -9.354 -18.856 -99.200 -91.000 TRP6 208 1.020 -5.725 -10.755 -16.951 -99.200 -91.000 TYR 211 0.840 -8.113 -14.394 -15.697 -99.200 -91.000 TYR 222 0.840 -10.889 -16.395 -21.326 -99.200 -91.000 TYR 228 0.840 -9.581 -14.081 -25.740 -99.200 -91.000 TRP 231 1.040 -15.122 -17.894 -24.209 -99.200 -91.000 TRP6 231 1.020 -15.155 -15.535 -24.466 -99.200 -91.000 TYR 233 0.840 -13.686 -23.061 -33.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1suzB1 SER 2 HA 0.09 0.08 0.16 -0.75 4.49 4.07 1suzB1 SER 2 HB2 -0.00 -0.05 0.11 -0.04 3.95 3.96 1suzB1 SER 2 HB3 0.01 0.12 0.06 -0.04 3.93 4.08 1suzB1 LEU 3 H -0.18 0.17 0.09 -0.55 8.37 7.91 1suzB1 LEU 3 HA -1.07 0.16 0.37 -0.75 4.35 3.05 1suzB1 LEU 3 HB2 -0.39 0.11 0.08 -0.04 1.64 1.40 1suzB1 LEU 3 HB3 -0.07 -0.08 0.13 -0.04 1.64 1.58 1suzB1 LEU 3 HG 0.18 -0.04 -0.33 -0.04 1.64 1.41 1suzB1 LEU 3 HD13 -0.19 0.02 -0.13 -0.04 0.93 0.59 1suzB1 LEU 3 HD23 -0.71 0.02 -0.08 -0.04 0.89 0.08 1suzB1 ARG 4 H -0.09 0.09 -0.09 -0.55 8.46 7.82 1suzB1 ARG 4 HA -0.59 0.08 0.33 -0.75 4.34 3.40 1suzB1 ARG 4 HB2 -0.54 0.02 0.05 -0.04 1.90 1.39 1suzB1 ARG 4 HB3 -0.28 0.00 0.04 -0.04 1.80 1.53 1suzB1 ARG 4 HG2 -0.61 0.02 -0.20 -0.04 1.67 0.84 1suzB1 ARG 4 HG3 -1.63 -0.01 -0.05 -0.04 1.67 -0.06 1suzB1 ARG 4 HD2 -0.46 -0.01 -0.04 -0.04 3.22 2.66 1suzB1 ARG 4 HD3 -0.28 0.02 -0.05 -0.04 3.22 2.87 1suzB1 SER 5 H -0.16 0.13 -0.27 -0.55 8.46 7.61 1suzB1 SER 5 HA -0.19 0.05 0.40 -0.75 4.49 3.99 1suzB1 SER 5 HB2 -0.07 -0.00 0.03 -0.04 3.95 3.86 1suzB1 SER 5 HB3 -0.09 -0.03 0.06 -0.04 3.93 3.82 1suzB1 ASP 6 H -0.10 0.67 -0.18 -0.55 8.40 8.25 1suzB1 ASP 6 HA -0.02 0.01 0.41 -0.75 4.63 4.27 1suzB1 ASP 6 HB2 0.01 0.15 0.15 -0.04 2.71 2.98 1suzB1 ASP 6 HB3 0.07 -0.07 -0.02 -0.04 2.70 2.64 1suzB1 LEU 7 H -0.16 0.59 -0.20 -0.55 8.37 8.06 1suzB1 LEU 7 HA -0.09 0.03 0.44 -0.75 4.35 3.98 1suzB1 LEU 7 HB2 -0.08 0.06 0.03 -0.04 1.64 1.61 1suzB1 LEU 7 HB3 -0.21 0.04 0.09 -0.04 1.64 1.52 1suzB1 LEU 7 HG -0.12 -0.02 -0.24 -0.04 1.64 1.21 1suzB1 LEU 7 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.71 1suzB1 LEU 7 HD23 0.08 -0.01 -0.11 -0.04 0.89 0.81 1suzB1 ILE 8 H -0.27 0.57 -0.05 -0.55 8.25 7.95 1suzB1 ILE 8 HA -0.37 0.01 0.33 -0.75 4.18 3.40 1suzB1 ILE 8 HB -0.37 0.08 0.10 -0.04 1.89 1.66 1suzB1 ILE 8 HG12 -0.36 -0.10 0.05 -0.04 1.49 1.04 1suzB1 ILE 8 HG13 -0.38 0.36 0.15 -0.04 1.21 1.30 1suzB1 ILE 8 HG23 -0.90 -0.02 0.01 -0.04 0.93 -0.02 1suzB1 ILE 8 HD13 -0.31 -0.02 0.02 -0.04 0.88 0.53 1suzB1 ASN 9 H -0.18 0.60 -0.21 -0.55 8.53 8.20 1suzB1 ASN 9 HA -0.03 0.01 0.43 -0.75 4.76 4.42 1suzB1 ASN 9 HB2 -0.04 0.11 0.17 -0.04 2.88 3.08 1suzB1 ASN 9 HB3 0.02 -0.06 0.02 -0.04 2.79 2.72 1suzB1 ASN 9 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.87 1suzB1 ASN 9 HD22 -0.01 -0.02 -0.06 -0.04 7.74 7.61 1suzB1 ALA 10 H -0.07 0.54 -0.20 -0.55 8.40 8.12 1suzB1 ALA 10 HA 0.01 -0.00 0.43 -0.75 4.34 4.02 1suzB1 ALA 10 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 1suzB1 LEU 11 H -0.10 0.64 -0.13 -0.55 8.37 8.23 1suzB1 LEU 11 HA 0.02 0.02 0.44 -0.75 4.35 4.08 1suzB1 LEU 11 HB2 -0.17 0.06 0.07 -0.04 1.64 1.55 1suzB1 LEU 11 HB3 -0.05 -0.05 -0.07 -0.04 1.64 1.43 1suzB1 LEU 11 HG -0.09 0.15 0.00 -0.04 1.64 1.66 1suzB1 LEU 11 HD13 -0.16 -0.03 -0.16 -0.04 0.93 0.54 1suzB1 LEU 11 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1suzB1 TYR 12 H -0.04 0.64 -0.11 -0.55 8.29 8.22 1suzB1 TYR 12 HA 0.03 -0.01 0.38 -0.75 4.56 4.20 1suzB1 TYR 12 HB2 0.00 0.15 0.21 -0.04 3.06 3.38 1suzB1 TYR 12 HB3 0.02 -0.05 -0.03 -0.04 2.98 2.88 1suzB1 TYR 12 HD2 0.00 -0.04 0.02 -0.04 7.15 7.09 1suzB1 TYR 12 HE2 0.03 0.14 0.11 -0.04 6.85 7.09 1suzB1 ASP 13 H 0.14 0.57 -0.14 -0.55 8.40 8.42 1suzB1 ASP 13 HA 0.09 0.00 0.40 -0.75 4.63 4.37 1suzB1 ASP 13 HB2 0.07 0.07 0.17 -0.04 2.71 2.97 1suzB1 ASP 13 HB3 0.06 -0.06 -0.01 -0.04 2.70 2.66 1suzB1 GLU 14 H 0.10 0.66 -0.07 -0.55 8.60 8.75 1suzB1 GLU 14 HA 0.24 -0.03 0.45 -0.75 4.29 4.19 1suzB1 GLU 14 HB2 -0.01 0.08 0.16 -0.04 2.09 2.29 1suzB1 GLU 14 HB3 0.06 0.05 0.12 -0.04 1.99 2.18 1suzB1 GLU 14 HG2 -0.68 0.03 -0.02 -0.04 2.34 1.64 1suzB1 GLU 14 HG3 -0.14 -0.02 -0.07 -0.04 2.34 2.07 1suzB1 ASN 15 H 0.29 0.61 -0.13 -0.55 8.53 8.74 1suzB1 ASN 15 HA 0.46 0.03 0.37 -0.75 4.76 4.87 1suzB1 ASN 15 HB2 0.34 -0.04 0.06 -0.04 2.88 3.21 1suzB1 ASN 15 HB3 0.20 0.13 0.09 -0.04 2.79 3.16 1suzB1 ASN 15 HD21 0.03 0.26 -0.26 -0.04 7.03 7.02 1suzB1 ASN 15 HD22 0.08 -0.02 -0.10 -0.04 7.74 7.65 1suzB1 GLN 16 H 0.13 0.32 -0.38 -0.55 8.47 8.00 1suzB1 GLN 16 HA 0.05 0.04 0.49 -0.75 4.36 4.18 1suzB1 GLN 16 HB2 0.04 0.09 0.18 -0.04 2.15 2.42 1suzB1 GLN 16 HB3 0.01 -0.09 0.02 -0.04 2.02 1.92 1suzB1 GLN 16 HG2 0.05 0.27 0.07 -0.04 2.40 2.75 1suzB1 GLN 16 HG3 0.01 -0.11 -0.01 -0.04 2.39 2.24 1suzB1 GLN 16 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 1suzB1 GLN 16 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 1suzB1 LYS 17 H 0.02 0.43 -0.05 -0.55 8.42 8.27 1suzB1 LYS 17 HA -0.19 0.02 0.44 -0.75 4.32 3.83 1suzB1 LYS 17 HB2 -0.33 0.08 0.17 -0.04 1.87 1.75 1suzB1 LYS 17 HB3 -0.94 -0.10 0.03 -0.04 1.79 0.74 1suzB1 TYR 18 H 0.20 0.55 -0.05 -0.55 8.29 8.45 1suzB1 TYR 18 HA 0.12 0.17 1.09 -0.75 4.56 5.19 1suzB1 TYR 18 HB2 0.45 0.04 -0.02 -0.04 3.06 3.49 1suzB1 TYR 18 HB3 0.24 -0.07 -0.12 -0.04 2.98 3.00 1suzB1 TYR 18 HD2 0.11 0.07 0.00 -0.04 7.15 7.28 1suzB1 TYR 18 HE2 0.03 -0.03 -0.04 -0.04 6.85 6.78 1suzB1 ASP 19 H 0.22 0.18 0.08 -0.55 8.40 8.33 1suzB1 ASP 19 HA 0.16 0.18 0.90 -0.75 4.63 5.11 1suzB1 ASP 19 HB2 0.10 -0.05 0.13 -0.04 2.71 2.84 1suzB1 ASP 19 HB3 0.13 0.06 -0.04 -0.04 2.70 2.80 1suzB1 VAL 20 H -0.02 0.15 0.06 -0.55 8.24 7.89 1suzB1 VAL 20 HA 0.06 0.01 0.46 -0.75 4.13 3.91 1suzB1 VAL 20 HB -0.17 -0.01 0.06 -0.04 2.12 1.96 1suzB1 VAL 20 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.80 1suzB1 VAL 20 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.81 1suzB1 CYS 21 H 0.02 0.00 0.23 -0.55 8.50 8.21 1suzB1 CYS 21 HA -0.02 0.20 0.88 -0.75 4.58 4.88 1suzB1 CYS 21 HB2 -0.10 0.08 0.06 -0.04 2.97 2.97 1suzB1 CYS 21 HB3 -0.03 0.09 -0.21 -0.04 2.97 2.78 1suzB1 GLY 22 H 0.00 0.10 0.17 -0.55 8.43 8.15 1suzB1 GLY 22 HA2 0.01 0.10 0.35 -0.51 4.01 3.96 1suzB1 GLY 22 HA3 0.01 0.07 0.27 -0.51 4.01 3.85 1suzB1 ILE 23 H 0.10 0.72 0.31 -0.55 8.25 8.83 1suzB1 ILE 23 HA 0.04 0.14 0.91 -0.75 4.18 4.52 1suzB1 ILE 23 HB 0.02 0.01 0.08 -0.04 1.89 1.96 1suzB1 ILE 23 HG12 0.10 0.18 0.09 -0.04 1.49 1.82 1suzB1 ILE 23 HG13 0.19 -0.13 0.05 -0.04 1.21 1.28 1suzB1 ILE 23 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.80 1suzB1 ILE 23 HD13 -0.11 -0.01 -0.04 -0.04 0.88 0.68 1suzB1 ILE 24 H 0.05 0.20 0.13 -0.55 8.25 8.08 1suzB1 ILE 24 HA 0.13 0.27 1.00 -0.75 4.18 4.82 1suzB1 ILE 24 HB 0.05 -0.01 -0.17 -0.04 1.89 1.72 1suzB1 ILE 24 HG12 0.05 0.19 -0.19 -0.04 1.49 1.50 1suzB1 ILE 24 HG13 0.05 -0.02 -0.24 -0.04 1.21 0.96 1suzB1 ILE 24 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.86 1suzB1 ILE 24 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 1suzB1 SER 25 H 0.13 0.59 0.21 -0.55 8.46 8.85 1suzB1 SER 25 HA 0.06 0.22 0.85 -0.75 4.49 4.87 1suzB1 SER 25 HB2 0.09 -0.06 0.16 -0.04 3.95 4.10 1suzB1 SER 25 HB3 0.21 0.12 0.06 -0.04 3.93 4.28 1suzB1 ALA 26 H 0.03 0.19 0.17 -0.55 8.40 8.25 1suzB1 ALA 26 HA 0.02 0.14 0.40 -0.75 4.34 4.15 1suzB1 ALA 26 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1suzB1 GLU 27 H 0.04 -0.01 -0.34 -0.55 8.60 7.74 1suzB1 GLU 27 HA 0.02 0.18 0.50 -0.75 4.29 4.23 1suzB1 GLU 27 HB2 0.04 -0.06 0.01 -0.04 2.09 2.04 1suzB1 GLU 27 HB3 0.02 0.05 0.10 -0.04 1.99 2.13 1suzB1 GLU 27 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 1suzB1 GLU 27 HG3 0.02 0.06 -0.05 -0.04 2.34 2.33 1suzB1 GLY 28 H 0.04 0.50 -0.43 -0.55 8.43 7.99 1suzB1 GLY 28 HA2 0.02 0.07 0.26 -0.51 4.01 3.85 1suzB1 GLY 28 HA3 0.02 0.11 0.58 -0.51 4.01 4.21 1suzB1 LYS 29 H 0.04 -0.04 -0.16 -0.55 8.42 7.70 1suzB1 LYS 29 HA -0.05 0.22 0.73 -0.75 4.32 4.47 1suzB1 LYS 29 HB2 -0.03 0.00 0.02 -0.04 1.87 1.82 1suzB1 LYS 29 HB3 0.04 -0.10 0.06 -0.04 1.79 1.75 1suzB1 LYS 29 HG2 -0.65 0.06 -0.20 -0.04 1.46 0.62 1suzB1 LYS 29 HG3 -0.22 0.06 0.03 -0.04 1.46 1.30 1suzB1 LYS 29 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.54 1suzB1 LYS 29 HD3 -0.06 -0.02 -0.07 -0.04 1.68 1.49 1suzB1 LYS 29 HE2 -0.29 0.02 -0.04 -0.04 2.99 2.64 1suzB1 LYS 29 HE3 -0.14 0.01 -0.04 -0.04 2.99 2.78 1suzB1 ILE 30 H -0.08 0.61 0.34 -0.55 8.25 8.57 1suzB1 ILE 30 HA 0.09 0.28 1.11 -0.75 4.18 4.90 1suzB1 ILE 30 HB 0.06 -0.06 -0.10 -0.04 1.89 1.75 1suzB1 ILE 30 HG12 0.04 0.01 -0.25 -0.04 1.49 1.25 1suzB1 ILE 30 HG13 0.03 -0.09 -0.60 -0.04 1.21 0.52 1suzB1 ILE 30 HG23 0.04 0.02 -0.34 -0.04 0.93 0.62 1suzB1 ILE 30 HD13 0.02 -0.03 -0.30 -0.04 0.88 0.53 1suzB1 TYR 31 H 0.27 0.74 0.35 -0.55 8.29 9.11 1suzB1 TYR 31 HA 0.08 0.20 0.89 -0.75 4.56 4.97 1suzB1 TYR 31 HB2 0.02 -0.07 0.15 -0.04 3.06 3.11 1suzB1 TYR 31 HB3 0.02 0.10 0.04 -0.04 2.98 3.09 1suzB1 TYR 31 HD2 0.01 0.10 -0.08 -0.04 7.15 7.14 1suzB1 TYR 31 HE2 0.00 -0.03 -0.10 -0.04 6.85 6.68 1suzB1 PRO 32 HA 0.04 0.12 0.61 -0.51 4.44 4.70 1suzB1 PRO 32 HB2 0.06 0.22 0.17 -0.04 2.28 2.69 1suzB1 PRO 32 HB3 0.12 -0.04 0.16 -0.04 2.02 2.21 1suzB1 PRO 32 HG2 0.11 0.09 0.12 -0.04 2.03 2.31 1suzB1 PRO 32 HG3 0.23 -0.04 0.05 -0.04 2.03 2.23 1suzB1 PRO 32 HD2 0.14 -0.05 0.22 -0.04 3.68 3.96 1suzB1 PRO 32 HD3 0.23 0.18 0.33 -0.04 3.65 4.34 1suzB1 LEU 33 H -0.01 0.28 0.19 -0.55 8.37 8.29 1suzB1 LEU 33 HA -0.00 0.00 0.67 -0.75 4.35 4.27 1suzB1 LEU 33 HB2 -0.03 0.09 0.07 -0.04 1.64 1.72 1suzB1 LEU 33 HB3 -0.05 0.01 0.03 -0.04 1.64 1.60 1suzB1 LEU 33 HG -0.02 0.09 -0.45 -0.04 1.64 1.22 1suzB1 LEU 33 HD13 -0.04 -0.01 -0.22 -0.04 0.93 0.62 1suzB1 LEU 33 HD23 -0.04 -0.00 -0.21 -0.04 0.89 0.60 1suzB1 GLY 34 H -0.02 0.02 0.16 -0.55 8.43 8.04 1suzB1 GLY 34 HA2 -0.00 0.24 0.71 -0.51 4.01 4.45 1suzB1 GLY 34 HA3 -0.01 -0.09 0.33 -0.51 4.01 3.74 1suzB1 SER 35 H -0.01 0.10 0.14 -0.55 8.46 8.15 1suzB1 SER 35 HA -0.00 0.26 0.70 -0.75 4.49 4.69 1suzB1 SER 35 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 1suzB1 SER 35 HB3 0.01 0.12 0.04 -0.04 3.93 4.06 1suzB1 ASP 36 H -0.01 0.01 -0.05 -0.55 8.40 7.80 1suzB1 ASP 36 HA -0.01 0.21 0.59 -0.75 4.63 4.67 1suzB1 ASP 36 HB2 -0.01 -0.08 0.13 -0.04 2.71 2.72 1suzB1 ASP 36 HB3 -0.01 0.10 0.10 -0.04 2.70 2.85 1suzB1 THR 37 H 0.02 0.18 0.16 -0.55 8.28 8.10 1suzB1 THR 37 HA 0.13 0.14 0.30 -0.75 4.39 4.20 1suzB1 THR 37 HB 0.14 0.08 0.10 -0.04 4.32 4.59 1suzB1 THR 37 HG23 0.04 -0.00 0.08 -0.04 1.22 1.30 1suzB1 LYS 38 H 0.02 0.08 -0.16 -0.55 8.42 7.80 1suzB1 LYS 38 HA 0.02 0.09 0.36 -0.75 4.32 4.04 1suzB1 VAL 39 H -0.03 0.12 -0.43 -0.55 8.24 7.35 1suzB1 VAL 39 HA -0.06 0.07 0.41 -0.75 4.13 3.79 1suzB1 VAL 39 HB -0.06 0.22 -0.03 -0.04 2.12 2.21 1suzB1 VAL 39 HG13 -0.10 -0.01 -0.10 -0.04 0.97 0.73 1suzB1 VAL 39 HG23 -0.03 -0.05 -0.02 -0.04 0.95 0.81 1suzB1 LEU 40 H -0.10 0.42 -0.08 -0.55 8.37 8.06 1suzB1 LEU 40 HA -0.52 0.05 0.30 -0.75 4.35 3.42 1suzB1 LEU 40 HB2 -0.08 -0.04 0.02 -0.04 1.64 1.50 1suzB1 LEU 40 HB3 -0.46 -0.02 -0.08 -0.04 1.64 1.04 1suzB1 LEU 40 HG -0.38 0.01 -0.16 -0.04 1.64 1.07 1suzB1 LEU 40 HD13 -0.62 -0.00 -0.14 -0.04 0.93 0.12 1suzB1 LEU 40 HD23 -0.12 0.09 -0.16 -0.04 0.89 0.66 1suzB1 SER 41 H 0.00 0.86 -0.11 -0.55 8.46 8.67 1suzB1 SER 41 HA 0.15 0.00 0.30 -0.75 4.49 4.18 1suzB1 SER 41 HB2 0.12 -0.03 0.03 -0.04 3.95 4.03 1suzB1 SER 41 HB3 0.13 -0.03 0.06 -0.04 3.93 4.05 1suzB1 THR 42 H -0.05 0.41 -0.26 -0.55 8.28 7.83 1suzB1 THR 42 HA -0.01 0.01 0.46 -0.75 4.39 4.09 1suzB1 THR 42 HB -0.07 0.17 0.19 -0.04 4.32 4.56 1suzB1 THR 42 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.04 1suzB1 ILE 43 H -0.25 0.54 -0.13 -0.55 8.25 7.86 1suzB1 ILE 43 HA -0.14 0.01 0.36 -0.75 4.18 3.66 1suzB1 ILE 43 HB -0.63 0.08 0.11 -0.04 1.89 1.42 1suzB1 ILE 43 HG12 -0.23 0.01 -0.09 -0.04 1.49 1.14 1suzB1 ILE 43 HG13 -0.15 -0.02 -0.04 -0.04 1.21 0.95 1suzB1 ILE 43 HG23 -0.42 -0.00 -0.16 -0.04 0.93 0.30 1suzB1 ILE 43 HD13 -0.13 0.06 -0.05 -0.04 0.88 0.73 1suzB1 PHE 44 H -0.49 0.69 -0.08 -0.55 8.34 7.91 1suzB1 PHE 44 HA -0.39 0.03 0.43 -0.75 4.62 3.94 1suzB1 PHE 44 HB2 -0.33 0.06 0.05 -0.04 3.15 2.88 1suzB1 PHE 44 HB3 -1.34 -0.04 -0.03 -0.04 3.06 1.62 1suzB1 PHE 44 HD2 -0.50 -0.02 -0.12 -0.04 7.28 6.59 1suzB1 PHE 44 HE2 -0.73 -0.01 -0.11 -0.04 7.38 6.49 1suzB1 PHE 44 HZ -0.86 -0.02 -0.11 -0.04 7.32 6.29 1suzB1 GLU 45 H 0.03 0.49 -0.29 -0.55 8.60 8.28 1suzB1 GLU 45 HA 0.20 -0.00 0.45 -0.75 4.29 4.18 1suzB1 GLU 45 HB2 0.06 0.15 0.20 -0.04 2.09 2.46 1suzB1 GLU 45 HB3 0.12 -0.05 0.03 -0.04 1.99 2.04 1suzB1 GLU 45 HG2 0.16 -0.11 0.04 -0.04 2.34 2.38 1suzB1 GLU 45 HG3 0.10 0.33 0.11 -0.04 2.34 2.84 1suzB1 LEU 46 H 0.04 0.56 -0.07 -0.55 8.37 8.35 1suzB1 LEU 46 HA 0.10 -0.00 0.40 -0.75 4.35 4.10 1suzB1 LEU 46 HB2 0.03 0.09 0.16 -0.04 1.64 1.87 1suzB1 LEU 46 HB3 0.04 -0.05 0.03 -0.04 1.64 1.62 1suzB1 LEU 46 HG 0.02 0.17 0.10 -0.04 1.64 1.88 1suzB1 LEU 46 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 1suzB1 LEU 46 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1suzB1 PHE 47 H 0.18 0.61 -0.16 -0.55 8.34 8.41 1suzB1 PHE 47 HA -0.00 -0.02 0.37 -0.75 4.62 4.21 1suzB1 PHE 47 HB2 -0.04 0.08 0.09 -0.04 3.15 3.25 1suzB1 PHE 47 HB3 0.00 0.10 0.10 -0.04 3.06 3.22 1suzB1 PHE 47 HD2 0.09 -0.02 -0.09 -0.04 7.28 7.22 1suzB1 PHE 47 HE2 0.15 -0.03 -0.15 -0.04 7.38 7.30 1suzB1 PHE 47 HZ 0.22 0.21 -0.26 -0.04 7.32 7.45 1suzB1 SER 48 H 0.20 0.44 -0.41 -0.55 8.46 8.14 1suzB1 SER 48 HA 0.01 0.01 0.43 -0.75 4.49 4.19 1suzB1 SER 48 HB2 0.18 0.13 0.10 -0.04 3.95 4.32 1suzB1 SER 48 HB3 0.08 -0.14 0.02 -0.04 3.93 3.85 1suzB1 ARG 49 H 0.08 0.40 -0.21 -0.55 8.46 8.18 1suzB1 ARG 49 HA -0.22 -0.05 0.25 -0.75 4.34 3.57 1suzB1 ARG 49 HB2 0.06 0.13 0.14 -0.04 1.90 2.19 1suzB1 ARG 49 HB3 0.14 -0.08 0.02 -0.04 1.80 1.84 1suzB1 ARG 49 HG2 0.59 -0.07 0.02 -0.04 1.67 2.17 1suzB1 ARG 49 HG3 0.22 0.32 0.21 -0.04 1.67 2.37 1suzB1 ARG 49 HD2 0.13 -0.04 -0.06 -0.04 3.22 3.21 1suzB1 ARG 49 HD3 0.10 0.01 0.07 -0.04 3.22 3.35 1suzB1 PRO 50 HA -0.06 0.03 0.42 -0.51 4.44 4.32 1suzB1 PRO 50 HB2 -0.13 0.05 0.01 -0.04 2.28 2.18 1suzB1 PRO 50 HB3 -0.07 -0.01 0.06 -0.04 2.02 1.96 1suzB1 PRO 50 HG2 -0.08 0.05 0.04 -0.04 2.03 2.00 1suzB1 PRO 50 HG3 -0.04 -0.02 0.03 -0.04 2.03 1.97 1suzB1 PRO 50 HD2 -0.12 0.34 -0.11 -0.04 3.68 3.74 1suzB1 PRO 50 HD3 -0.02 0.27 0.10 -0.04 3.65 3.96 1suzB1 ILE 51 H -0.14 0.32 -0.24 -0.55 8.25 7.64 1suzB1 ILE 51 HA -0.09 0.01 0.32 -0.75 4.18 3.67 1suzB1 ILE 51 HB -0.11 0.11 0.11 -0.04 1.89 1.96 1suzB1 ILE 51 HG12 -0.16 -0.04 0.00 -0.04 1.49 1.25 1suzB1 ILE 51 HG13 -0.22 0.06 0.08 -0.04 1.21 1.08 1suzB1 ILE 51 HG23 -0.07 -0.02 -0.20 -0.04 0.93 0.60 1suzB1 ILE 51 HD13 -0.22 -0.02 -0.03 -0.04 0.88 0.58 1suzB1 ILE 52 H -0.19 0.67 -0.05 -0.55 8.25 8.13 1suzB1 ILE 52 HA -0.14 -0.04 0.30 -0.75 4.18 3.55 1suzB1 ILE 52 HB -0.57 0.14 0.06 -0.04 1.89 1.48 1suzB1 ILE 52 HG12 -0.21 -0.08 -0.06 -0.04 1.49 1.10 1suzB1 ILE 52 HG13 -0.24 0.10 0.01 -0.04 1.21 1.04 1suzB1 ILE 52 HG23 -0.43 -0.02 -0.21 -0.04 0.93 0.23 1suzB1 ILE 52 HD13 -0.68 -0.02 -0.17 -0.04 0.88 -0.03 1suzB1 ASN 53 H -0.13 0.59 -0.18 -0.55 8.53 8.26 1suzB1 ASN 53 HA -0.04 0.00 0.30 -0.75 4.76 4.27 1suzB1 ASN 53 HB2 -0.04 0.14 0.11 -0.04 2.88 3.05 1suzB1 ASN 53 HB3 -0.03 0.04 0.06 -0.04 2.79 2.82 1suzB1 ASN 53 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 1suzB1 ASN 53 HD22 -0.01 0.01 -0.13 -0.04 7.74 7.58 1suzB1 LYS 54 H -0.05 0.63 -0.10 -0.55 8.42 8.35 1suzB1 LYS 54 HA -0.01 -0.01 0.42 -0.75 4.32 3.97 1suzB1 LYS 54 HB2 -0.03 0.02 0.13 -0.04 1.87 1.95 1suzB1 LYS 54 HB3 -0.04 0.11 0.20 -0.04 1.79 2.03 1suzB1 LYS 54 HG2 -0.01 -0.03 -0.21 -0.04 1.46 1.17 1suzB1 LYS 54 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 1suzB1 LYS 54 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 1suzB1 LYS 54 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.61 1suzB1 LYS 54 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.88 1suzB1 LYS 54 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1suzB1 ILE 55 H -0.03 0.64 -0.09 -0.55 8.25 8.23 1suzB1 ILE 55 HA 0.07 0.02 0.46 -0.75 4.18 3.97 1suzB1 ILE 55 HB -0.02 0.06 0.04 -0.04 1.89 1.93 1suzB1 ILE 55 HG12 -0.03 0.20 0.05 -0.04 1.49 1.67 1suzB1 ILE 55 HG13 -0.03 -0.02 -0.11 -0.04 1.21 1.01 1suzB1 ILE 55 HG23 0.03 -0.03 -0.14 -0.04 0.93 0.75 1suzB1 ILE 55 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.74 1suzB1 ALA 56 H -0.01 0.66 -0.12 -0.55 8.40 8.39 1suzB1 ALA 56 HA 0.03 -0.06 0.36 -0.75 4.34 3.91 1suzB1 ALA 56 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 1suzB1 GLU 57 H 0.03 0.64 -0.15 -0.55 8.60 8.58 1suzB1 GLU 57 HA 0.04 0.06 0.40 -0.75 4.29 4.04 1suzB1 GLU 57 HB2 0.01 0.12 0.17 -0.04 2.09 2.35 1suzB1 GLU 57 HB3 0.00 -0.08 0.00 -0.04 1.99 1.87 1suzB1 GLU 57 HG2 0.00 -0.05 0.04 -0.04 2.34 2.30 1suzB1 GLU 57 HG3 0.00 0.28 0.10 -0.04 2.34 2.69 1suzB1 LYS 58 H 0.05 0.48 -0.16 -0.55 8.42 8.23 1suzB1 LYS 58 HA -0.03 0.00 0.40 -0.75 4.32 3.94 1suzB1 LYS 58 HB2 0.00 0.02 0.13 -0.04 1.87 1.99 1suzB1 LYS 58 HB3 0.07 0.14 0.13 -0.04 1.79 2.09 1suzB1 LYS 58 HG2 -0.25 -0.00 -0.17 -0.04 1.46 1.00 1suzB1 LYS 58 HG3 -0.08 -0.05 0.04 -0.04 1.46 1.33 1suzB1 LYS 58 HD2 -0.14 0.01 -0.08 -0.04 1.69 1.45 1suzB1 LYS 58 HD3 -0.12 -0.05 -0.05 -0.04 1.68 1.42 1suzB1 LYS 58 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1suzB1 LYS 58 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 1suzB1 HIS 59 H 0.22 0.39 -0.36 -0.55 8.41 8.12 1suzB1 HIS 59 HA 0.08 0.09 0.65 -0.75 4.63 4.70 1suzB1 HIS 59 HB2 0.15 0.12 0.10 -0.04 3.26 3.59 1suzB1 HIS 59 HB3 0.30 -0.10 0.11 -0.04 3.20 3.48 1suzB1 HIS 59 HD2 0.02 0.26 0.01 -0.04 6.97 7.22 1suzB1 HIS 59 HE1 0.03 0.00 -0.22 -0.04 7.75 7.52 1suzB1 GLY 60 H 0.09 0.43 -0.54 -0.55 8.43 7.86 1suzB1 GLY 60 HA2 -0.00 0.05 0.30 -0.51 4.01 3.85 1suzB1 GLY 60 HA3 -0.03 -0.01 0.45 -0.51 4.01 3.91 1suzB1 TYR 61 H 0.28 0.73 -0.05 -0.55 8.29 8.69 1suzB1 TYR 61 HA -0.11 0.13 0.79 -0.75 4.56 4.62 1suzB1 TYR 61 HB2 -0.03 -0.03 -0.01 -0.04 3.06 2.95 1suzB1 TYR 61 HB3 -0.10 0.05 -0.14 -0.04 2.98 2.75 1suzB1 TYR 61 HD2 -0.01 -0.01 -0.38 -0.04 7.15 6.72 1suzB1 TYR 61 HE2 0.01 0.06 -0.05 -0.04 6.85 6.82 1suzB1 ILE 62 H -0.30 0.67 0.31 -0.55 8.25 8.38 1suzB1 ILE 62 HA -0.12 0.05 0.51 -0.75 4.18 3.87 1suzB1 ILE 62 HB -1.06 0.09 0.15 -0.04 1.89 1.04 1suzB1 ILE 62 HG12 -0.15 -0.01 0.04 -0.04 1.49 1.33 1suzB1 ILE 62 HG13 -0.26 0.02 0.08 -0.04 1.21 1.01 1suzB1 ILE 62 HG23 -0.18 -0.01 -0.18 -0.04 0.93 0.52 1suzB1 ILE 62 HD13 -0.17 -0.01 -0.01 -0.04 0.88 0.65 1suzB1 VAL 63 H -0.03 0.19 0.18 -0.55 8.24 8.03 1suzB1 VAL 63 HA 0.05 0.30 0.96 -0.75 4.13 4.69 1suzB1 VAL 63 HB 0.04 -0.04 0.10 -0.04 2.12 2.18 1suzB1 VAL 63 HG13 0.18 -0.02 -0.22 -0.04 0.97 0.87 1suzB1 VAL 63 HG23 0.01 0.01 -0.24 -0.04 0.95 0.69 1suzB1 GLU 64 H 0.16 0.60 0.29 -0.55 8.60 9.10 1suzB1 GLU 64 HA 0.10 0.13 0.99 -0.75 4.29 4.76 1suzB1 GLU 64 HB2 0.28 0.01 0.03 -0.04 2.09 2.37 1suzB1 GLU 64 HB3 0.18 0.07 -0.05 -0.04 1.99 2.14 1suzB1 GLU 64 HG2 0.14 0.02 0.00 -0.04 2.34 2.45 1suzB1 GLU 64 HG3 0.15 -0.04 -0.41 -0.04 2.34 2.00 1suzB1 GLU 65 H 0.05 0.11 0.15 -0.55 8.60 8.36 1suzB1 GLU 65 HA -0.12 0.39 0.88 -0.75 4.29 4.68 1suzB1 GLU 65 HB2 -0.02 -0.09 0.07 -0.04 2.09 2.01 1suzB1 GLU 65 HB3 -0.13 0.09 0.13 -0.04 1.99 2.04 1suzB1 GLU 65 HG2 -0.32 0.29 0.11 -0.04 2.34 2.38 1suzB1 GLU 65 HG3 0.09 -0.14 -0.09 -0.04 2.34 2.16 1suzB1 PRO 66 HA -0.04 -0.00 0.41 -0.51 4.44 4.30 1suzB1 PRO 66 HB2 -0.04 0.06 -0.20 -0.04 2.28 2.06 1suzB1 PRO 66 HB3 0.00 -0.07 -0.04 -0.04 2.02 1.87 1suzB1 PRO 66 HG2 -0.07 0.06 -0.03 -0.04 2.03 1.95 1suzB1 PRO 66 HG3 -0.07 0.19 -0.10 -0.04 2.03 2.01 1suzB1 PRO 66 HD2 -0.14 0.00 0.17 -0.04 3.68 3.68 1suzB1 PRO 66 HD3 -0.21 0.37 0.32 -0.04 3.65 4.08 1suzB1 LYS 67 H -0.09 0.07 0.15 -0.55 8.42 7.99 1suzB1 LYS 67 HA -0.05 0.14 0.54 -0.75 4.32 4.19 1suzB1 GLN 68 H -0.22 0.05 0.03 -0.55 8.47 7.78 1suzB1 GLN 68 HA -0.14 0.10 0.57 -0.75 4.36 4.14 1suzB1 GLN 69 H -0.05 0.16 0.12 -0.55 8.47 8.15 1suzB1 GLN 69 HA -0.02 0.18 0.24 -0.75 4.36 4.01 1suzB1 GLN 69 HB2 -0.01 -0.06 0.05 -0.04 2.15 2.10 1suzB1 GLN 69 HB3 -0.00 0.01 0.02 -0.04 2.02 2.01 1suzB1 GLN 69 HG2 -0.01 -0.02 0.03 -0.04 2.40 2.35 1suzB1 GLN 69 HG3 -0.03 0.09 0.02 -0.04 2.39 2.44 1suzB1 GLN 69 HE21 -0.02 -0.01 0.04 -0.04 6.97 6.94 1suzB1 GLN 69 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.64 1suzB1 ASN 70 H 0.05 0.02 -0.37 -0.55 8.53 7.69 1suzB1 ASN 70 HA 0.08 0.23 0.81 -0.75 4.76 5.12 1suzB1 ASN 70 HB2 0.08 0.00 0.17 -0.04 2.88 3.09 1suzB1 ASN 70 HB3 0.06 -0.01 -0.00 -0.04 2.79 2.79 1suzB1 ASN 70 HD21 0.06 -0.00 -0.03 -0.04 7.03 7.03 1suzB1 ASN 70 HD22 0.05 0.01 -0.01 -0.04 7.74 7.75 1suzB1 HIS 71 H 0.15 0.39 -0.41 -0.55 8.41 8.00 1suzB1 HIS 71 HA 0.07 0.19 0.78 -0.75 4.63 4.91 1suzB1 HIS 71 HB2 -0.01 0.21 0.02 -0.04 3.26 3.45 1suzB1 HIS 71 HB3 0.00 0.06 -0.29 -0.04 3.20 2.93 1suzB1 HIS 71 HD2 -0.02 0.14 -0.30 -0.04 6.97 6.75 1suzB1 HIS 71 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 1suzB1 TYR 72 H 0.18 0.61 0.28 -0.55 8.29 8.81 1suzB1 TYR 72 HA 0.00 0.03 0.59 -0.75 4.56 4.43 1suzB1 TYR 72 HB2 0.12 -0.05 0.13 -0.04 3.06 3.22 1suzB1 TYR 72 HB3 -0.16 0.10 0.23 -0.04 2.98 3.11 1suzB1 TYR 72 HD2 -0.35 -0.01 -0.09 -0.04 7.15 6.65 1suzB1 TYR 72 HE2 -0.08 0.01 -0.07 -0.04 6.85 6.67 1suzB1 PRO 73 HA -0.70 -0.01 0.38 -0.51 4.44 3.60 1suzB1 PRO 73 HB2 -0.49 0.10 0.01 -0.04 2.28 1.86 1suzB1 PRO 73 HB3 -1.83 -0.02 -0.00 -0.04 2.02 0.13 1suzB1 PRO 73 HG2 -0.16 0.05 -0.38 -0.04 2.03 1.51 1suzB1 PRO 73 HG3 -0.30 0.02 -0.01 -0.04 2.03 1.70 1suzB1 PRO 73 HD2 -0.06 0.06 0.40 -0.04 3.68 4.03 1suzB1 PRO 73 HD3 -0.39 0.07 -0.11 -0.04 3.65 3.18 1suzB1 ASP 74 H -0.19 0.11 0.29 -0.55 8.40 8.06 1suzB1 ASP 74 HA -0.33 0.10 0.50 -0.75 4.63 4.15 1suzB1 ASP 74 HB2 -0.14 0.08 0.21 -0.04 2.71 2.82 1suzB1 ASP 74 HB3 -0.75 0.01 0.09 -0.04 2.70 2.01 1suzB1 PHE 75 H -0.06 0.32 0.03 -0.55 8.34 8.08 1suzB1 PHE 75 HA 0.01 0.33 0.81 -0.75 4.62 5.01 1suzB1 PHE 75 HB2 -0.01 -0.11 0.06 -0.04 3.15 3.05 1suzB1 PHE 75 HB3 0.00 0.01 -0.08 -0.04 3.06 2.95 1suzB1 PHE 75 HD2 0.02 -0.01 -0.14 -0.04 7.28 7.11 1suzB1 PHE 75 HE2 0.04 -0.03 -0.08 -0.04 7.38 7.27 1suzB1 PHE 75 HZ 0.03 0.04 -0.06 -0.04 7.32 7.30 1suzB1 THR 76 H 0.15 0.77 0.30 -0.55 8.28 8.96 1suzB1 THR 76 HA 0.19 0.20 0.93 -0.75 4.39 4.96 1suzB1 THR 76 HB 0.27 0.01 0.13 -0.04 4.32 4.69 1suzB1 THR 76 HG23 0.20 -0.01 -0.21 -0.04 1.22 1.15 1suzB1 LEU 77 H 0.05 0.60 0.34 -0.55 8.37 8.82 1suzB1 LEU 77 HA 0.05 0.52 1.13 -0.75 4.35 5.30 1suzB1 LEU 77 HB2 -0.16 -0.06 0.12 -0.04 1.64 1.50 1suzB1 LEU 77 HB3 -0.07 -0.01 -0.03 -0.04 1.64 1.48 1suzB1 LEU 77 HG -0.03 0.10 -0.14 -0.04 1.64 1.53 1suzB1 LEU 77 HD13 0.03 0.01 -0.42 -0.04 0.93 0.51 1suzB1 LEU 77 HD23 -0.23 -0.02 -0.12 -0.04 0.89 0.48 1suzB1 TYR 78 H -0.18 0.49 0.25 -0.55 8.29 8.30 1suzB1 TYR 78 HA 0.12 0.12 0.34 -0.75 4.56 4.39 1suzB1 TYR 78 HB2 -0.15 0.10 -0.08 -0.04 3.06 2.89 1suzB1 TYR 78 HB3 -0.17 0.07 -0.05 -0.04 2.98 2.79 1suzB1 TYR 78 HD2 -0.14 0.05 -0.54 -0.04 7.15 6.48 1suzB1 TYR 78 HE2 -0.05 -0.00 -0.16 -0.04 6.85 6.60 1suzB1 LYS 79 H -0.18 0.23 0.09 -0.55 8.42 8.01 1suzB1 LYS 79 HA -0.35 0.34 0.84 -0.75 4.32 4.40 1suzB1 LYS 79 HB2 -0.26 -0.06 0.15 -0.04 1.87 1.66 1suzB1 LYS 79 HB3 -0.24 -0.04 0.10 -0.04 1.79 1.57 1suzB1 LYS 79 HG2 -0.86 0.26 -0.15 -0.04 1.46 0.68 1suzB1 LYS 79 HG3 -1.44 -0.07 -0.03 -0.04 1.46 -0.12 1suzB1 LYS 79 HD2 -0.26 0.02 0.04 -0.04 1.69 1.45 1suzB1 LYS 79 HD3 -0.43 0.09 0.00 -0.04 1.68 1.31 1suzB1 LYS 79 HE2 -0.22 -0.01 0.02 -0.04 2.99 2.74 1suzB1 LYS 79 HE3 -0.16 -0.07 0.01 -0.04 2.99 2.72 1suzB1 PRO 80 HA 0.14 0.09 0.37 -0.51 4.44 4.52 1suzB1 PRO 80 HB2 -0.01 0.02 0.01 -0.04 2.28 2.27 1suzB1 PRO 80 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1suzB1 PRO 80 HG2 -0.07 -0.01 0.10 -0.04 2.03 2.01 1suzB1 PRO 80 HG3 -0.07 0.05 0.09 -0.04 2.03 2.06 1suzB1 PRO 80 HD2 -0.17 0.27 0.36 -0.04 3.68 4.10 1suzB1 PRO 80 HD3 -0.20 0.14 0.24 -0.04 3.65 3.79 1suzB1 SER 81 H -0.07 0.07 -0.43 -0.55 8.46 7.49 1suzB1 SER 81 HA -0.03 0.13 0.57 -0.75 4.49 4.41 1suzB1 SER 81 HB2 -0.03 0.00 0.11 -0.04 3.95 3.98 1suzB1 SER 81 HB3 -0.04 -0.01 0.05 -0.04 3.93 3.88 1suzB1 GLU 82 H -0.04 0.51 -0.35 -0.55 8.60 8.17 1suzB1 GLU 82 HA -0.05 0.17 0.82 -0.75 4.29 4.47 1suzB1 GLU 82 HB2 -0.06 -0.02 0.17 -0.04 2.09 2.13 1suzB1 GLU 82 HB3 -0.04 -0.03 0.15 -0.04 1.99 2.02 1suzB1 GLU 82 HG2 -0.04 0.07 -0.06 -0.04 2.34 2.27 1suzB1 GLU 82 HG3 -0.05 -0.11 -0.53 -0.04 2.34 1.61 1suzB1 PRO 83 HA -0.24 0.06 0.32 -0.51 4.44 4.07 1suzB1 PRO 83 HB2 -0.17 -0.01 -0.02 -0.04 2.28 2.04 1suzB1 PRO 83 HB3 -0.32 0.01 0.04 -0.04 2.02 1.71 1suzB1 PRO 83 HG2 -0.06 0.01 0.04 -0.04 2.03 1.97 1suzB1 PRO 83 HG3 -0.01 0.07 0.04 -0.04 2.03 2.08 1suzB1 PRO 83 HD2 -0.06 0.05 -0.02 -0.04 3.68 3.61 1suzB1 PRO 83 HD3 -0.03 0.17 -0.55 -0.04 3.65 3.20 1suzB1 ASN 84 H -0.11 0.07 -0.42 -0.55 8.53 7.52 1suzB1 ASN 84 HA -0.21 0.20 0.81 -0.75 4.76 4.81 1suzB1 ASN 84 HB2 -0.08 -0.03 0.02 -0.04 2.88 2.76 1suzB1 ASN 84 HB3 -0.08 0.05 0.18 -0.04 2.79 2.89 1suzB1 ASN 84 HD21 -0.06 -0.03 -0.04 -0.04 7.03 6.85 1suzB1 ASN 84 HD22 -0.06 0.05 0.01 -0.04 7.74 7.69 1suzB1 LYS 85 H -0.12 0.50 -0.39 -0.55 8.42 7.86 1suzB1 LYS 85 HA -0.09 0.19 0.85 -0.75 4.32 4.52 1suzB1 LYS 85 HB2 -0.03 0.04 0.21 -0.04 1.87 2.04 1suzB1 LYS 85 HB3 -0.01 -0.07 0.17 -0.04 1.79 1.84 1suzB1 LYS 85 HG2 -0.03 0.09 -0.05 -0.04 1.46 1.42 1suzB1 LYS 85 HG3 -0.04 -0.08 -0.23 -0.04 1.46 1.07 1suzB1 LYS 86 H -0.27 0.76 0.09 -0.55 8.42 8.44 1suzB1 LYS 86 HA -0.06 0.24 0.70 -0.75 4.32 4.44 1suzB1 LYS 86 HB2 -1.00 -0.07 -0.14 -0.04 1.87 0.62 1suzB1 LYS 86 HB3 -0.45 -0.05 -0.02 -0.04 1.79 1.23 1suzB1 LYS 86 HG2 -0.46 -0.05 -0.06 -0.04 1.46 0.84 1suzB1 LYS 86 HG3 -0.54 0.22 0.04 -0.04 1.46 1.14 1suzB1 LYS 86 HD2 -0.96 -0.06 -0.12 -0.04 1.69 0.51 1suzB1 LYS 86 HD3 -0.81 -0.08 -0.14 -0.04 1.68 0.62 1suzB1 LYS 86 HE2 -2.81 -0.07 -0.09 -0.04 2.99 -0.02 1suzB1 LYS 86 HE3 -1.68 -0.04 -0.06 -0.04 2.99 1.17 1suzB1 ILE 87 H -0.06 0.64 0.43 -0.55 8.25 8.72 1suzB1 ILE 87 HA -0.32 0.14 1.03 -0.75 4.18 4.28 1suzB1 ILE 87 HB -0.40 -0.02 0.14 -0.04 1.89 1.57 1suzB1 ILE 87 HG12 -0.39 -0.02 -0.12 -0.04 1.49 0.92 1suzB1 ILE 87 HG13 -0.14 0.13 -0.18 -0.04 1.21 0.98 1suzB1 ILE 87 HG23 -1.43 -0.03 -0.22 -0.04 0.93 -0.79 1suzB1 ILE 87 HD13 -0.47 -0.02 -0.07 -0.04 0.88 0.27 1suzB1 ALA 88 H -0.34 0.60 0.37 -0.55 8.40 8.48 1suzB1 ALA 88 HA -0.06 0.28 0.98 -0.75 4.34 4.79 1suzB1 ALA 88 HB3 -0.40 -0.03 0.11 -0.04 1.41 1.05 1suzB1 ILE 89 H -0.03 0.70 0.37 -0.55 8.25 8.75 1suzB1 ILE 89 HA 0.15 0.26 0.99 -0.75 4.18 4.82 1suzB1 ILE 89 HB 0.26 -0.01 0.07 -0.04 1.89 2.17 1suzB1 ILE 89 HG12 0.12 -0.01 -0.27 -0.04 1.49 1.29 1suzB1 ILE 89 HG13 -0.05 0.05 -0.41 -0.04 1.21 0.76 1suzB1 ILE 89 HG23 0.20 -0.01 -0.18 -0.04 0.93 0.90 1suzB1 ILE 89 HD13 0.08 -0.00 -0.16 -0.04 0.88 0.76 1suzB1 ASP 90 H 0.17 0.68 0.40 -0.55 8.40 9.10 1suzB1 ASP 90 HA 0.10 0.01 0.97 -0.75 4.63 4.95 1suzB1 ASP 90 HB2 0.29 -0.03 -0.00 -0.04 2.71 2.92 1suzB1 ASP 90 HB3 0.20 0.02 0.03 -0.04 2.70 2.91 1suzB1 ILE 91 H 0.14 0.18 0.22 -0.55 8.25 8.24 1suzB1 ILE 91 HA 0.12 0.27 1.04 -0.75 4.18 4.86 1suzB1 ILE 91 HB 0.20 -0.03 0.12 -0.04 1.89 2.14 1suzB1 ILE 91 HG12 0.24 0.04 -0.12 -0.04 1.49 1.61 1suzB1 ILE 91 HG13 0.33 -0.10 -0.18 -0.04 1.21 1.22 1suzB1 ILE 91 HG23 0.31 0.01 -0.16 -0.04 0.93 1.05 1suzB1 ILE 91 HD13 0.36 0.02 -0.02 -0.04 0.88 1.20 1suzB1 ALA 92 H 0.02 0.77 0.40 -0.55 8.40 9.04 1suzB1 ALA 92 HA 0.18 0.13 0.98 -0.75 4.34 4.87 1suzB1 ALA 92 HB3 0.06 -0.01 -0.02 -0.04 1.41 1.40 1suzB1 THR 93 H 0.29 0.18 0.25 -0.55 8.28 8.44 1suzB1 THR 93 HA 0.41 0.37 1.22 -0.75 4.39 5.64 1suzB1 THR 93 HB 0.30 -0.08 -0.02 -0.04 4.32 4.48 1suzB1 THR 93 HG23 0.53 0.01 -0.09 -0.04 1.22 1.64 1suzB1 THR 94 H 0.15 0.67 0.46 -0.55 8.28 9.01 1suzB1 THR 94 HA 0.03 0.04 0.64 -0.75 4.39 4.34 1suzB1 THR 94 HB -0.56 0.05 -0.07 -0.04 4.32 3.71 1suzB1 THR 94 HG23 -0.74 -0.01 -0.18 -0.04 1.22 0.25 1suzB1 TYR 95 H -0.22 0.17 0.26 -0.55 8.29 7.96 1suzB1 TYR 95 HA -0.81 0.21 1.13 -0.75 4.56 4.34 1suzB1 TYR 95 HB2 -0.54 0.05 0.14 -0.04 3.06 2.68 1suzB1 TYR 95 HB3 -0.61 -0.07 -0.04 -0.04 2.98 2.22 1suzB1 TYR 95 HD2 -0.09 -0.00 -0.02 -0.04 7.15 7.00 1suzB1 TYR 95 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.72 1suzB1 THR 96 H -0.21 0.62 0.50 -0.55 8.28 8.64 1suzB1 THR 96 HA -0.39 0.12 0.74 -0.75 4.39 4.11 1suzB1 THR 96 HB -0.19 -0.04 -0.28 -0.04 4.32 3.77 1suzB1 THR 96 HG23 -0.06 0.03 -0.25 -0.04 1.22 0.90 1suzB1 ASN 97 H -0.07 0.16 0.10 -0.55 8.53 8.17 1suzB1 ASN 97 HA 0.08 0.23 0.83 -0.75 4.76 5.15 1suzB1 ASN 97 HB2 0.03 0.01 0.13 -0.04 2.88 3.01 1suzB1 ASN 97 HB3 0.05 0.04 0.11 -0.04 2.79 2.96 1suzB1 ASN 97 HD21 0.21 0.00 -0.03 -0.04 7.03 7.17 1suzB1 ASN 97 HD22 0.08 0.01 0.02 -0.04 7.74 7.80 1suzB1 GLU 101 HA 0.06 -0.10 0.30 -0.75 4.29 3.80 1suzB1 GLU 101 HB2 0.02 0.01 1.00 -0.04 2.09 3.08 1suzB1 GLU 101 HB3 -0.02 -0.01 -0.41 -0.04 1.99 1.50 1suzB1 GLU 101 HG2 -0.05 0.17 0.01 -0.04 2.34 2.43 1suzB1 GLU 101 HG3 -0.01 -0.04 0.13 -0.04 2.34 2.38 1suzB1 LYS 102 H -0.20 0.03 0.07 -0.55 8.42 7.77 1suzB1 LYS 102 HA -0.27 0.11 0.21 -0.75 4.32 3.62 1suzB1 LYS 102 HB2 -0.33 -0.03 -0.01 -0.04 1.87 1.46 1suzB1 LYS 102 HB3 -0.58 0.02 -0.21 -0.04 1.79 0.98 1suzB1 LYS 102 HG2 -0.73 -0.13 -0.23 -0.04 1.46 0.33 1suzB1 LYS 102 HG3 -0.63 -0.02 -0.03 -0.04 1.46 0.73 1suzB1 LYS 102 HD2 -0.47 -0.01 -0.07 -0.04 1.69 1.10 1suzB1 LYS 102 HD3 -0.58 0.15 -0.18 -0.04 1.68 1.02 1suzB1 LYS 102 HE2 -0.20 -0.03 0.01 -0.04 2.99 2.73 1suzB1 LYS 102 HE3 -0.17 -0.02 -0.01 -0.04 2.99 2.75 1suzB1 ILE 103 H 0.09 0.69 0.36 -0.55 8.25 8.84 1suzB1 ILE 103 HA -0.06 0.16 0.86 -0.75 4.18 4.39 1suzB1 ILE 103 HB -0.37 -0.02 -0.02 -0.04 1.89 1.44 1suzB1 ILE 103 HG12 0.16 0.10 0.04 -0.04 1.49 1.75 1suzB1 ILE 103 HG13 -0.04 -0.03 -0.35 -0.04 1.21 0.75 1suzB1 ILE 103 HG23 -0.14 0.06 -0.29 -0.04 0.93 0.52 1suzB1 ILE 103 HD13 -0.03 -0.02 -0.18 -0.04 0.88 0.61 1suzB1 LYS 104 H -0.22 0.32 0.22 -0.55 8.42 8.19 1suzB1 LYS 104 HA 0.26 0.31 0.81 -0.75 4.32 4.94 1suzB1 PHE 105 H 0.34 0.20 0.16 -0.55 8.34 8.49 1suzB1 PHE 105 HA 0.05 0.22 0.94 -0.75 4.62 5.07 1suzB1 PHE 105 HB2 0.12 -0.04 -0.13 -0.04 3.15 3.05 1suzB1 PHE 105 HB3 0.07 0.13 -0.10 -0.04 3.06 3.11 1suzB1 PHE 105 HD2 -0.03 -0.01 -0.27 -0.04 7.28 6.93 1suzB1 PHE 105 HE2 -0.62 0.07 -0.21 -0.04 7.38 6.59 1suzB1 PHE 105 HZ -0.05 -0.00 -0.32 -0.04 7.32 6.91 1suzB1 THR 106 H 0.20 0.17 0.19 -0.55 8.28 8.29 1suzB1 THR 106 HA 0.07 0.20 0.77 -0.75 4.39 4.68 1suzB1 THR 106 HB 0.05 -0.06 0.03 -0.04 4.32 4.30 1suzB1 THR 106 HG23 0.06 0.00 -0.02 -0.04 1.22 1.22 1suzB1 LEU 107 H -0.03 0.81 0.15 -0.55 8.37 8.75 1suzB1 LEU 107 HA 0.08 0.23 0.96 -0.75 4.35 4.86 1suzB1 LEU 107 HB2 -0.08 0.00 -0.17 -0.04 1.64 1.35 1suzB1 LEU 107 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 1suzB1 LEU 107 HG 0.11 -0.01 -0.56 -0.04 1.64 1.14 1suzB1 LEU 107 HD13 0.06 0.02 -0.28 -0.04 0.93 0.68 1suzB1 LEU 107 HD23 0.08 0.04 -0.24 -0.04 0.89 0.73 1suzB1 GLY 108 H 0.00 0.03 -0.12 -0.55 8.43 7.80 1suzB1 GLY 108 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 1suzB1 GLY 108 HA3 -0.02 0.26 0.81 -0.51 4.01 4.55 1suzB1 GLY 109 H -0.10 0.11 0.16 -0.55 8.43 8.05 1suzB1 GLY 109 HA2 -0.22 0.32 0.53 -0.51 4.01 4.14 1suzB1 GLY 109 HA3 -0.22 -0.03 0.37 -0.51 4.01 3.62 1suzB1 TYR 110 H -0.46 0.54 0.29 -0.55 8.29 8.11 1suzB1 TYR 110 HA -0.27 0.15 0.80 -0.75 4.56 4.49 1suzB1 TYR 110 HB2 0.20 0.19 0.10 -0.04 3.06 3.51 1suzB1 TYR 110 HB3 -0.18 -0.09 -0.07 -0.04 2.98 2.60 1suzB1 TYR 110 HD2 -0.02 -0.02 -0.49 -0.04 7.15 6.58 1suzB1 TYR 110 HE2 0.19 0.00 -0.18 -0.04 6.85 6.82 1suzB1 THR 111 H -0.32 0.01 -0.03 -0.55 8.28 7.39 1suzB1 THR 111 HA -0.06 0.41 1.03 -0.75 4.39 5.01 1suzB1 THR 111 HB -0.08 0.03 0.15 -0.04 4.32 4.38 1suzB1 THR 111 HG23 -0.27 0.02 -0.12 -0.04 1.22 0.81 1suzB1 SER 112 H -0.35 0.02 -0.27 -0.55 8.46 7.32 1suzB1 SER 112 HA -0.13 0.28 0.92 -0.75 4.49 4.81 1suzB1 SER 112 HB2 -0.04 0.23 0.06 -0.04 3.95 4.17 1suzB1 SER 112 HB3 -0.12 0.01 -0.02 -0.04 3.93 3.75 1suzB1 PHE 113 H -0.26 0.28 0.07 -0.55 8.34 7.88 1suzB1 PHE 113 HA -0.10 0.20 0.04 -0.75 4.62 4.01 1suzB1 PHE 113 HB2 -0.04 -0.02 -0.15 -0.04 3.15 2.90 1suzB1 PHE 113 HB3 -0.05 0.21 -0.16 -0.04 3.06 3.02 1suzB1 PHE 113 HD2 -0.44 0.12 -0.18 -0.04 7.28 6.75 1suzB1 PHE 113 HE2 -0.38 -0.02 -0.01 -0.04 7.38 6.93 1suzB1 PHE 113 HZ -1.17 -0.00 -0.01 -0.04 7.32 6.10 1suzB1 ILE 114 H -1.06 0.04 -0.43 -0.55 8.25 6.26 1suzB1 ILE 114 HA -0.82 0.08 0.32 -0.75 4.18 3.00 1suzB1 ILE 114 HB -0.42 0.02 0.01 -0.04 1.89 1.46 1suzB1 ILE 114 HG12 -0.45 -0.20 -0.30 -0.04 1.49 0.51 1suzB1 ILE 114 HG13 -0.24 0.14 -0.45 -0.04 1.21 0.62 1suzB1 ILE 114 HG23 -0.80 -0.01 -0.06 -0.04 0.93 0.02 1suzB1 ILE 114 HD13 -0.14 0.08 -0.16 -0.04 0.88 0.62 1suzB1 ARG 115 H -0.24 0.30 -0.59 -0.55 8.46 7.37 1suzB1 ARG 115 HA -0.08 0.19 0.80 -0.75 4.34 4.50 1suzB1 ARG 115 HB2 -0.08 0.09 -0.09 -0.04 1.90 1.78 1suzB1 ARG 115 HB3 -0.04 -0.03 -0.02 -0.04 1.80 1.67 1suzB1 ARG 115 HG2 -0.06 0.03 -0.09 -0.04 1.67 1.51 1suzB1 ARG 115 HG3 -0.11 -0.10 -0.19 -0.04 1.67 1.22 1suzB1 ARG 115 HD2 -0.02 -0.08 0.05 -0.04 3.22 3.13 1suzB1 ARG 115 HD3 -0.00 -0.02 0.04 -0.04 3.22 3.20 1suzB1 ASN 116 H -0.07 0.53 -0.14 -0.55 8.53 8.31 1suzB1 ASN 116 HA 0.01 0.17 0.79 -0.75 4.76 4.98 1suzB1 ASN 117 H 0.06 0.26 -0.12 -0.55 8.53 8.19 1suzB1 ASN 117 HA 0.18 0.25 0.41 -0.75 4.76 4.85 1suzB1 ASN 117 HB2 0.12 0.10 0.09 -0.04 2.88 3.15 1suzB1 ASN 117 HB3 0.10 0.00 -0.03 -0.04 2.79 2.83 1suzB1 ASN 117 HD21 0.13 -0.03 -0.03 -0.04 7.03 7.06 1suzB1 ASN 117 HD22 0.11 0.06 -0.08 -0.04 7.74 7.78 1suzB1 THR 118 H 0.08 0.28 -0.37 -0.55 8.28 7.72 1suzB1 THR 118 HA 0.12 0.22 0.99 -0.75 4.39 4.96 1suzB1 THR 118 HB 0.06 0.02 0.03 -0.04 4.32 4.39 1suzB1 THR 118 HG23 0.08 -0.02 -0.19 -0.04 1.22 1.06 1suzB1 LYS 119 H 0.07 0.56 0.17 -0.55 8.42 8.66 1suzB1 LYS 119 HA -0.01 0.03 0.45 -0.75 4.32 4.04 1suzB1 LYS 119 HB2 0.00 0.04 0.09 -0.04 1.87 1.96 1suzB1 LYS 119 HB3 0.00 -0.06 -0.05 -0.04 1.79 1.64 1suzB1 LYS 119 HG2 -0.04 -0.10 -0.05 -0.04 1.46 1.23 1suzB1 LYS 119 HG3 -0.03 0.04 -0.17 -0.04 1.46 1.25 1suzB1 LYS 119 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1suzB1 LYS 119 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 1suzB1 LYS 119 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1suzB1 LYS 119 HE3 -0.02 0.00 0.04 -0.04 2.99 2.97 1suzB1 ASN 120 H -0.19 0.15 0.22 -0.55 8.53 8.16 1suzB1 ASN 120 HA -1.16 0.02 0.36 -0.75 4.76 3.22 1suzB1 ASN 120 HB2 -0.01 -0.02 -0.23 -0.04 2.88 2.58 1suzB1 ASN 120 HB3 -0.05 0.12 0.35 -0.04 2.79 3.16 1suzB1 ASN 120 HD21 0.07 -0.08 0.01 -0.04 7.03 6.98 1suzB1 ASN 120 HD22 0.08 0.52 0.08 -0.04 7.74 8.38 1suzB1 ILE 121 H -0.18 0.35 -0.22 -0.55 8.25 7.65 1suzB1 ILE 121 HA -0.04 0.27 0.83 -0.75 4.18 4.48 1suzB1 ILE 121 HB -0.31 -0.07 -0.20 -0.04 1.89 1.27 1suzB1 ILE 121 HG12 0.14 0.12 -0.10 -0.04 1.49 1.60 1suzB1 ILE 121 HG13 -0.11 0.09 0.00 -0.04 1.21 1.15 1suzB1 ILE 121 HG23 0.11 -0.01 -0.33 -0.04 0.93 0.65 1suzB1 ILE 121 HD13 -0.40 -0.05 -0.09 -0.04 0.88 0.29 1suzB1 VAL 122 H 0.06 0.63 0.19 -0.55 8.24 8.57 1suzB1 VAL 122 HA 0.04 -0.05 0.34 -0.75 4.13 3.71 1suzB1 VAL 122 HB 0.15 -0.02 0.04 -0.04 2.12 2.25 1suzB1 VAL 122 HG13 -0.25 -0.02 -0.16 -0.04 0.97 0.49 1suzB1 VAL 122 HG23 0.02 0.06 -0.21 -0.04 0.95 0.79 1suzB1 TYR 123 H 0.33 0.16 -0.11 -0.55 8.29 8.11 1suzB1 TYR 123 HA 0.04 0.16 0.69 -0.75 4.56 4.70 1suzB1 TYR 123 HB2 -0.08 -0.05 -0.07 -0.04 3.06 2.81 1suzB1 TYR 123 HB3 -0.13 0.07 -0.01 -0.04 2.98 2.87 1suzB1 TYR 123 HD2 -0.05 -0.03 -0.07 -0.04 7.15 6.95 1suzB1 TYR 123 HE2 -0.04 -0.02 -0.08 -0.04 6.85 6.66 1suzB1 PRO 124 HA 0.20 0.23 0.54 -0.51 4.44 4.90 1suzB1 PRO 124 HB2 0.12 -0.05 0.03 -0.04 2.28 2.33 1suzB1 PRO 124 HB3 0.13 0.01 0.05 -0.04 2.02 2.16 1suzB1 PRO 124 HG2 0.09 0.03 0.04 -0.04 2.03 2.15 1suzB1 PRO 124 HG3 0.10 0.06 0.04 -0.04 2.03 2.18 1suzB1 PRO 124 HD2 0.17 0.09 0.15 -0.04 3.68 4.05 1suzB1 PRO 124 HD3 0.14 0.17 0.16 -0.04 3.65 4.08 1suzB1 PHE 125 H 0.37 0.70 0.35 -0.55 8.34 9.20 1suzB1 PHE 125 HA 0.29 0.06 0.35 -0.75 4.62 4.57 1suzB1 PHE 125 HB2 0.25 0.04 0.08 -0.04 3.15 3.48 1suzB1 PHE 125 HB3 0.18 -0.05 0.11 -0.04 3.06 3.26 1suzB1 PHE 125 HD2 0.09 -0.00 -0.09 -0.04 7.28 7.24 1suzB1 PHE 125 HE2 -0.15 -0.03 -0.07 -0.04 7.38 7.08 1suzB1 PHE 125 HZ -0.01 -0.06 -0.07 -0.04 7.32 7.13 1suzB1 ASP 126 H 0.23 0.04 -0.24 -0.55 8.40 7.88 1suzB1 ASP 126 HA 0.00 0.13 0.37 -0.75 4.63 4.38 1suzB1 ASP 126 HB2 0.05 0.04 0.09 -0.04 2.71 2.84 1suzB1 ASP 126 HB3 0.13 -0.02 0.06 -0.04 2.70 2.82 1suzB1 GLN 127 H 0.07 0.52 -0.49 -0.55 8.47 8.02 1suzB1 GLN 127 HA -0.11 0.18 0.72 -0.75 4.36 4.39 1suzB1 GLN 127 HB2 -0.24 0.09 -0.03 -0.04 2.15 1.93 1suzB1 GLN 127 HB3 -0.31 0.02 0.11 -0.04 2.02 1.80 1suzB1 GLN 127 HG2 -0.08 -0.02 -0.06 -0.04 2.40 2.20 1suzB1 GLN 127 HG3 -0.00 -0.09 -0.10 -0.04 2.39 2.16 1suzB1 GLN 127 HE21 0.04 -0.01 -0.00 -0.04 6.97 6.95 1suzB1 GLN 127 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 1suzB1 TYR 128 H 0.08 0.41 -0.18 -0.55 8.29 8.05 1suzB1 TYR 128 HA -0.17 0.12 0.88 -0.75 4.56 4.64 1suzB1 TYR 128 HB2 -0.20 0.09 0.10 -0.04 3.06 3.00 1suzB1 TYR 128 HB3 -0.47 -0.03 -0.02 -0.04 2.98 2.42 1suzB1 TYR 128 HD2 -0.10 0.04 -0.24 -0.04 7.15 6.81 1suzB1 TYR 128 HE2 0.04 0.10 -0.20 -0.04 6.85 6.75 1suzB1 ILE 129 H -0.11 0.67 0.26 -0.55 8.25 8.53 1suzB1 ILE 129 HA -0.04 0.23 1.00 -0.75 4.18 4.63 1suzB1 ILE 129 HB -0.00 -0.09 0.16 -0.04 1.89 1.91 1suzB1 ILE 129 HG12 -0.03 -0.03 -0.00 -0.04 1.49 1.38 1suzB1 ILE 129 HG13 -0.08 0.11 -0.11 -0.04 1.21 1.09 1suzB1 ILE 129 HG23 -0.04 0.03 -0.08 -0.04 0.93 0.80 1suzB1 ILE 129 HD13 -0.05 -0.01 -0.20 -0.04 0.88 0.58 1suzB1 ALA 130 H -0.27 0.39 0.17 -0.55 8.40 8.14 1suzB1 ALA 130 HA 0.02 0.05 0.61 -0.75 4.34 4.27 1suzB1 ALA 130 HB3 -0.21 0.02 -0.04 -0.04 1.41 1.14 1suzB1 HIS 131 H 0.17 0.16 0.12 -0.55 8.41 8.31 1suzB1 HIS 131 HA 0.02 0.23 0.87 -0.75 4.63 5.01 1suzB1 HIS 131 HB2 0.25 -0.15 0.19 -0.04 3.26 3.51 1suzB1 HIS 131 HB3 0.28 0.06 0.04 -0.04 3.20 3.55 1suzB1 HIS 131 HD2 0.17 -0.04 -0.20 -0.04 6.97 6.85 1suzB1 HIS 131 HE1 -0.18 0.04 -0.05 -0.04 7.75 7.52 1suzB1 TRP 132 H 0.05 0.98 0.39 -0.55 7.97 8.84 1suzB1 TRP 132 HA 0.05 0.14 1.07 -0.75 4.62 5.13 1suzB1 TRP 132 HB2 0.00 0.03 0.09 -0.04 3.23 3.32 1suzB1 TRP 132 HB3 -0.01 0.04 -0.02 -0.04 3.23 3.20 1suzB1 TRP 132 HD1 0.04 -0.01 -0.30 -0.04 7.22 6.90 1suzB1 TRP 132 HE1 0.01 0.01 -0.07 -0.04 10.20 10.11 1suzB1 TRP 132 HE3 -0.08 0.03 -0.14 -0.04 7.59 7.36 1suzB1 TRP 132 HZ2 -0.06 0.01 -0.05 -0.04 7.44 7.29 1suzB1 TRP 132 HZ3 -0.19 0.04 -0.18 -0.04 7.13 6.76 1suzB1 TRP 132 HH2 -0.20 -0.09 -0.11 -0.04 7.19 6.76 1suzB1 ILE 133 H 0.20 0.74 0.36 -0.55 8.25 8.99 1suzB1 ILE 133 HA 0.14 0.20 1.01 -0.75 4.18 4.78 1suzB1 ILE 133 HB 0.12 -0.03 0.00 -0.04 1.89 1.94 1suzB1 ILE 133 HG12 0.12 -0.08 -0.19 -0.04 1.49 1.30 1suzB1 ILE 133 HG13 0.06 0.02 -0.14 -0.04 1.21 1.11 1suzB1 ILE 133 HG23 -0.10 -0.01 -0.38 -0.04 0.93 0.41 1suzB1 ILE 133 HD13 0.15 0.03 -0.14 -0.04 0.88 0.88 1suzB1 ILE 134 H 0.03 0.75 0.38 -0.55 8.25 8.86 1suzB1 ILE 134 HA -0.23 0.25 0.98 -0.75 4.18 4.44 1suzB1 ILE 134 HB 0.05 -0.04 0.20 -0.04 1.89 2.05 1suzB1 ILE 134 HG12 -0.08 0.02 -0.05 -0.04 1.49 1.34 1suzB1 ILE 134 HG13 0.06 -0.08 -0.18 -0.04 1.21 0.97 1suzB1 ILE 134 HG23 -0.26 0.01 -0.11 -0.04 0.93 0.53 1suzB1 ILE 134 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.75 1suzB1 GLY 135 H -1.06 0.64 0.28 -0.55 8.43 7.74 1suzB1 GLY 135 HA2 -0.58 0.34 1.06 -0.51 4.01 4.32 1suzB1 GLY 135 HA3 -1.90 -0.05 0.26 -0.51 4.01 1.82 1suzB1 TYR 136 H 0.04 0.63 0.43 -0.55 8.29 8.84 1suzB1 TYR 136 HA -0.23 0.32 1.08 -0.75 4.56 4.98 1suzB1 TYR 136 HB2 -0.17 -0.07 0.11 -0.04 3.06 2.88 1suzB1 TYR 136 HB3 -0.73 0.01 -0.05 -0.04 2.98 2.16 1suzB1 TYR 136 HD2 -0.35 0.02 -0.13 -0.04 7.15 6.65 1suzB1 TYR 136 HE2 0.03 0.02 -0.11 -0.04 6.85 6.75 1suzB1 VAL 137 H -0.00 0.72 0.38 -0.55 8.24 8.79 1suzB1 VAL 137 HA 0.02 0.35 1.07 -0.75 4.13 4.82 1suzB1 VAL 137 HB -0.07 0.02 -0.04 -0.04 2.12 1.99 1suzB1 VAL 137 HG13 0.26 -0.01 -0.31 -0.04 0.97 0.86 1suzB1 VAL 137 HG23 -0.06 0.01 -0.05 -0.04 0.95 0.81 1suzB1 TYR 138 H -0.35 0.42 0.38 -0.55 8.29 8.18 1suzB1 TYR 138 HA 0.01 0.30 0.61 -0.75 4.56 4.72 1suzB1 TYR 138 HB2 0.17 -0.07 -0.05 -0.04 3.06 3.07 1suzB1 TYR 138 HB3 -0.02 0.06 -0.20 -0.04 2.98 2.78 1suzB1 TYR 138 HD2 0.16 0.03 -0.37 -0.04 7.15 6.93 1suzB1 TYR 138 HE2 0.19 0.00 -0.17 -0.04 6.85 6.84 1suzB1 THR 139 H 0.23 -0.05 0.15 -0.55 8.28 8.06 1suzB1 THR 139 HA 0.05 0.38 0.96 -0.75 4.39 5.03 1suzB1 THR 139 HB 0.12 -0.18 0.20 -0.04 4.32 4.41 1suzB1 THR 139 HG23 0.07 0.07 -0.02 -0.04 1.22 1.30 1suzB1 ARG 140 H 0.19 0.34 0.30 -0.55 8.46 8.73 1suzB1 ARG 140 HA 0.30 0.21 0.67 -0.75 4.34 4.77 1suzB1 ARG 140 HB2 0.16 -0.05 0.11 -0.04 1.90 2.08 1suzB1 ARG 140 HB3 0.12 -0.05 0.09 -0.04 1.80 1.92 1suzB1 VAL 141 H 0.10 0.42 0.02 -0.55 8.24 8.23 1suzB1 VAL 141 HA 0.05 0.04 0.60 -0.75 4.13 4.07 1suzB1 VAL 141 HB -0.00 -0.03 0.00 -0.04 2.12 2.05 1suzB1 VAL 141 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.72 1suzB1 VAL 141 HG23 -0.00 0.09 0.06 -0.04 0.95 1.06 1suzB1 ALA 142 H 0.03 0.20 0.09 -0.55 8.40 8.18 1suzB1 ALA 142 HA 0.02 0.25 0.69 -0.75 4.34 4.54 1suzB1 ALA 142 HB3 0.03 0.01 -0.08 -0.04 1.41 1.32 1suzB1 SER 147 HA 0.05 -0.12 0.24 -0.75 4.49 3.91 1suzB1 SER 147 HB2 0.12 0.03 0.12 -0.04 3.95 4.18 1suzB1 SER 147 HB3 0.19 0.08 0.10 -0.04 3.93 4.25 1suzB1 LEU 148 H 0.02 0.06 0.08 -0.55 8.37 7.99 1suzB1 LEU 148 HA 0.03 0.29 0.94 -0.75 4.35 4.85 1suzB1 LEU 148 HB2 0.00 -0.04 0.12 -0.04 1.64 1.68 1suzB1 LEU 148 HB3 0.00 -0.03 0.23 -0.04 1.64 1.80 1suzB1 LEU 148 HG 0.02 0.03 -0.01 -0.04 1.64 1.64 1suzB1 LEU 148 HD13 0.02 0.01 -0.26 -0.04 0.93 0.66 1suzB1 LEU 148 HD23 0.01 -0.02 0.02 -0.04 0.89 0.85 1suzB1 LYS 149 H -0.01 0.18 -0.18 -0.55 8.42 7.86 1suzB1 LYS 149 HA -0.12 0.15 0.89 -0.75 4.32 4.49 1suzB1 THR 150 H -0.28 0.08 0.19 -0.55 8.28 7.73 1suzB1 THR 150 HA -0.20 0.34 0.98 -0.75 4.39 4.76 1suzB1 THR 150 HB -0.39 0.02 0.13 -0.04 4.32 4.04 1suzB1 THR 150 HG23 -0.34 -0.01 -0.09 -0.04 1.22 0.75 1suzB1 TYR 151 H -0.01 0.58 0.36 -0.55 8.29 8.67 1suzB1 TYR 151 HA -0.07 0.18 0.99 -0.75 4.56 4.91 1suzB1 TYR 151 HB2 -0.06 0.00 -0.11 -0.04 3.06 2.86 1suzB1 TYR 151 HB3 -0.04 -0.07 0.06 -0.04 2.98 2.89 1suzB1 TYR 151 HD2 -0.05 -0.01 -0.10 -0.04 7.15 6.96 1suzB1 TYR 151 HE2 -0.03 0.07 -0.09 -0.04 6.85 6.76 1suzB1 ASN 152 H 0.11 0.16 0.21 -0.55 8.53 8.46 1suzB1 ASN 152 HA 0.01 0.33 0.94 -0.75 4.76 5.30 1suzB1 ASN 152 HB2 0.01 0.02 0.16 -0.04 2.88 3.02 1suzB1 ASN 152 HB3 -0.00 0.08 -0.01 -0.04 2.79 2.81 1suzB1 ASN 152 HD21 0.01 0.04 -0.01 -0.04 7.03 7.04 1suzB1 ASN 152 HD22 -0.00 0.06 -0.01 -0.04 7.74 7.75 1suzB1 ILE 153 H 0.02 0.28 0.20 -0.55 8.25 8.19 1suzB1 ILE 153 HA 0.02 0.10 0.38 -0.75 4.18 3.92 1suzB1 ILE 153 HB 0.01 -0.01 0.15 -0.04 1.89 2.01 1suzB1 ILE 153 HG12 0.02 0.02 0.05 -0.04 1.49 1.53 1suzB1 ILE 153 HG13 0.02 0.09 0.12 -0.04 1.21 1.40 1suzB1 ILE 153 HG23 0.01 0.01 -0.04 -0.04 0.93 0.87 1suzB1 ILE 153 HD13 0.02 0.01 0.05 -0.04 0.88 0.91 1suzB1 ASN 154 H 0.02 0.04 -0.40 -0.55 8.53 7.64 1suzB1 ASN 154 HA 0.01 0.17 0.56 -0.75 4.76 4.75 1suzB1 GLU 155 H 0.03 0.61 -0.22 -0.55 8.60 8.48 1suzB1 GLU 155 HA 0.02 0.21 0.85 -0.75 4.29 4.62 1suzB1 GLU 155 HB2 0.16 0.04 0.13 -0.04 2.09 2.37 1suzB1 GLU 155 HB3 0.16 0.03 0.15 -0.04 1.99 2.29 1suzB1 GLU 155 HG2 0.07 0.08 -0.06 -0.04 2.34 2.39 1suzB1 GLU 155 HG3 0.06 -0.14 -0.14 -0.04 2.34 2.07 1suzB1 LEU 156 H -0.01 0.29 -0.27 -0.55 8.37 7.83 1suzB1 LEU 156 HA -0.09 0.06 0.26 -0.75 4.35 3.83 1suzB1 LEU 156 HB2 -0.01 0.00 0.06 -0.04 1.64 1.66 1suzB1 LEU 156 HB3 -0.01 0.06 -0.05 -0.04 1.64 1.59 1suzB1 LEU 156 HG 0.00 0.05 0.07 -0.04 1.64 1.72 1suzB1 LEU 156 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 1suzB1 LEU 156 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1suzB1 ASN 157 H -0.03 0.10 -0.26 -0.55 8.53 7.79 1suzB1 ASN 157 HA -0.05 0.19 0.55 -0.75 4.76 4.70 1suzB1 ASN 157 HB2 -0.01 0.03 0.07 -0.04 2.88 2.93 1suzB1 ASN 157 HB3 -0.01 -0.05 0.07 -0.04 2.79 2.75 1suzB1 ASN 157 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.95 1suzB1 ASN 157 HD22 -0.01 0.02 0.04 -0.04 7.74 7.74 1suzB1 GLU 158 H -0.09 0.40 -0.48 -0.55 8.60 7.88 1suzB1 GLU 158 HA -0.05 0.13 0.64 -0.75 4.29 4.25 1suzB1 GLU 158 HB2 -0.02 0.17 0.13 -0.04 2.09 2.32 1suzB1 GLU 158 HB3 0.03 -0.05 0.05 -0.04 1.99 1.98 1suzB1 GLU 158 HG2 0.01 0.01 -0.02 -0.04 2.34 2.29 1suzB1 GLU 158 HG3 -0.01 -0.08 -0.11 -0.04 2.34 2.10 1suzB1 ILE 159 H -0.27 0.20 -0.19 -0.55 8.25 7.44 1suzB1 ILE 159 HA -0.58 0.06 0.47 -0.75 4.18 3.37 1suzB1 ILE 159 HB -0.27 0.05 0.08 -0.04 1.89 1.70 1suzB1 ILE 159 HG12 -1.80 -0.03 -0.10 -0.04 1.49 -0.49 1suzB1 ILE 159 HG13 -0.60 0.07 -0.03 -0.04 1.21 0.61 1suzB1 ILE 159 HG23 -0.29 0.05 -0.08 -0.04 0.93 0.57 1suzB1 ILE 159 HD13 -0.21 -0.03 -0.18 -0.04 0.88 0.42 1suzB1 PRO 160 HA -0.10 -0.00 0.50 -0.51 4.44 4.33 1suzB1 PRO 160 HB2 -0.04 0.03 0.02 -0.04 2.28 2.24 1suzB1 PRO 160 HB3 -0.03 -0.04 0.14 -0.04 2.02 2.04 1suzB1 PRO 160 HG2 -0.01 0.12 0.19 -0.04 2.03 2.28 1suzB1 PRO 160 HG3 0.03 -0.04 0.14 -0.04 2.03 2.12 1suzB1 PRO 160 HD2 -0.12 0.01 0.25 -0.04 3.68 3.79 1suzB1 PRO 160 HD3 -0.02 0.16 0.27 -0.04 3.65 4.02 1suzB1 LYS 161 H -0.17 0.10 0.26 -0.55 8.42 8.06 1suzB1 LYS 161 HA -0.21 0.18 0.79 -0.75 4.32 4.32 1suzB1 LYS 161 HB2 -0.45 0.01 0.22 -0.04 1.87 1.61 1suzB1 LYS 161 HB3 -0.86 -0.00 0.12 -0.04 1.79 1.01 1suzB1 LYS 161 HG2 -0.19 0.04 -0.02 -0.04 1.46 1.26 1suzB1 LYS 161 HG3 -0.19 0.07 0.10 -0.04 1.46 1.41 1suzB1 LYS 161 HD2 -0.21 -0.04 0.05 -0.04 1.69 1.46 1suzB1 LYS 161 HD3 -0.22 -0.01 -0.04 -0.04 1.68 1.36 1suzB1 LYS 161 HE2 -0.02 -0.06 -0.03 -0.04 2.99 2.84 1suzB1 LYS 161 HE3 -0.07 0.03 -0.07 -0.04 2.99 2.84 1suzB1 PRO 162 HA -0.05 0.13 0.55 -0.51 4.44 4.56 1suzB1 PRO 162 HB2 0.01 -0.12 0.10 -0.04 2.28 2.23 1suzB1 PRO 162 HB3 -0.02 0.07 -0.20 -0.04 2.02 1.83 1suzB1 PRO 162 HG2 0.06 -0.05 -0.09 -0.04 2.03 1.90 1suzB1 PRO 162 HG3 -0.02 0.15 -0.21 -0.04 2.03 1.91 1suzB1 PRO 162 HD2 -0.08 0.10 0.17 -0.04 3.68 3.83 1suzB1 PRO 162 HD3 -0.07 0.28 0.14 -0.04 3.65 3.95 1suzB1 TYR 163 H -0.45 0.31 -0.52 -0.55 8.29 7.08 1suzB1 TYR 163 HA 0.15 0.19 0.86 -0.75 4.56 5.01 1suzB1 TYR 163 HB2 0.19 -0.14 -0.06 -0.04 3.06 3.01 1suzB1 TYR 163 HB3 -0.09 0.01 -0.26 -0.04 2.98 2.59 1suzB1 TYR 163 HD2 -0.05 -0.06 -0.35 -0.04 7.15 6.66 1suzB1 TYR 163 HE2 -0.07 0.11 -0.03 -0.04 6.85 6.83 1suzB1 LYS 164 H 0.32 0.24 0.25 -0.55 8.42 8.67 1suzB1 LYS 164 HA 0.04 0.28 0.98 -0.75 4.32 4.87 1suzB1 LYS 164 HB2 0.10 0.05 -0.05 -0.04 1.87 1.93 1suzB1 LYS 164 HB3 0.09 -0.09 0.13 -0.04 1.79 1.88 1suzB1 LYS 164 HG2 0.03 0.02 -0.04 -0.04 1.46 1.43 1suzB1 LYS 164 HG3 0.02 0.03 -0.04 -0.04 1.46 1.43 1suzB1 LYS 164 HD2 0.04 -0.01 -0.06 -0.04 1.69 1.62 1suzB1 LYS 164 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.64 1suzB1 LYS 164 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1suzB1 LYS 164 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 1suzB1 GLY 165 H 0.16 -0.09 0.17 -0.55 8.43 8.13 1suzB1 GLY 165 HA2 0.10 0.29 0.97 -0.51 4.01 4.87 1suzB1 GLY 165 HA3 0.05 0.01 0.34 -0.51 4.01 3.91 1suzB1 VAL 166 H 0.12 0.23 0.05 -0.55 8.24 8.09 1suzB1 VAL 166 HA 0.03 0.24 0.76 -0.75 4.13 4.40 1suzB1 VAL 166 HB -0.05 0.09 0.07 -0.04 2.12 2.20 1suzB1 VAL 166 HG13 -0.28 -0.01 -0.12 -0.04 0.97 0.52 1suzB1 VAL 166 HG23 -0.13 -0.02 -0.07 -0.04 0.95 0.69 1suzB1 LYS 167 H -0.07 0.65 0.49 -0.55 8.42 8.93 1suzB1 LYS 167 HA -0.08 0.16 0.80 -0.75 4.32 4.45 1suzB1 LYS 167 HB2 -0.44 -0.08 0.08 -0.04 1.87 1.39 1suzB1 LYS 167 HB3 -0.66 -0.01 0.03 -0.04 1.79 1.10 1suzB1 LYS 167 HG2 -0.25 0.07 -0.10 -0.04 1.46 1.13 1suzB1 LYS 167 HG3 -0.24 0.12 -0.22 -0.04 1.46 1.08 1suzB1 LYS 167 HD2 -0.90 -0.07 -0.06 -0.04 1.69 0.63 1suzB1 LYS 167 HD3 -0.94 -0.03 -0.05 -0.04 1.68 0.62 1suzB1 LYS 167 HE2 -0.17 0.02 -0.05 -0.04 2.99 2.75 1suzB1 LYS 167 HE3 -0.18 0.05 -0.05 -0.04 2.99 2.77 1suzB1 VAL 168 H 0.12 0.25 0.20 -0.55 8.24 8.26 1suzB1 VAL 168 HA -0.33 0.38 1.08 -0.75 4.13 4.51 1suzB1 VAL 168 HB -0.42 -0.00 -0.12 -0.04 2.12 1.54 1suzB1 VAL 168 HG13 0.14 0.01 -0.16 -0.04 0.97 0.91 1suzB1 VAL 168 HG23 -0.76 0.01 -0.10 -0.04 0.95 0.05 1suzB1 PHE 169 H -0.64 0.60 0.37 -0.55 8.34 8.13 1suzB1 PHE 169 HA 0.01 0.15 0.69 -0.75 4.62 4.72 1suzB1 PHE 169 HB2 -0.12 0.06 0.00 -0.04 3.15 3.04 1suzB1 PHE 169 HB3 -0.08 0.02 -0.17 -0.04 3.06 2.78 1suzB1 PHE 169 HD2 -0.08 0.02 -0.49 -0.04 7.28 6.69 1suzB1 PHE 169 HE2 -0.25 0.00 -0.22 -0.04 7.38 6.87 1suzB1 PHE 169 HZ -1.15 -0.00 -0.18 -0.04 7.32 5.95 1suzB1 LEU 170 H -0.00 0.28 0.19 -0.55 8.37 8.29 1suzB1 LEU 170 HA -0.05 0.36 1.09 -0.75 4.35 5.00 1suzB1 LEU 170 HB2 -0.23 -0.01 -0.05 -0.04 1.64 1.31 1suzB1 LEU 170 HB3 -0.30 -0.02 0.12 -0.04 1.64 1.40 1suzB1 LEU 170 HG -0.10 0.10 -0.03 -0.04 1.64 1.58 1suzB1 LEU 170 HD13 -0.18 -0.01 -0.11 -0.04 0.93 0.60 1suzB1 LEU 170 HD23 -0.75 -0.01 -0.30 -0.04 0.89 -0.22 1suzB1 GLN 171 H 0.07 0.57 0.31 -0.55 8.47 8.87 1suzB1 GLN 171 HA -0.17 0.13 0.68 -0.75 4.36 4.24 1suzB1 GLN 171 HB2 -0.15 0.12 -0.25 -0.04 2.15 1.82 1suzB1 GLN 171 HB3 -0.02 -0.06 -0.09 -0.04 2.02 1.81 1suzB1 GLN 171 HG2 -0.27 0.08 0.01 -0.04 2.40 2.18 1suzB1 GLN 171 HG3 -0.23 0.03 0.02 -0.04 2.39 2.17 1suzB1 GLN 171 HE21 -0.20 0.01 -0.02 -0.04 6.97 6.71 1suzB1 GLN 171 HE22 -0.25 0.37 0.00 -0.04 7.69 7.77 1suzB1 ASP 172 H -0.17 0.17 0.17 -0.55 8.40 8.03 1suzB1 ASP 172 HA 0.25 0.21 0.75 -0.75 4.63 5.09 1suzB1 ASP 172 HB2 -0.36 -0.03 0.18 -0.04 2.71 2.46 1suzB1 ASP 172 HB3 0.07 -0.08 0.12 -0.04 2.70 2.77 1suzB1 LYS 173 H 0.21 0.77 0.36 -0.55 8.42 9.21 1suzB1 LYS 173 HA 0.01 0.08 0.29 -0.75 4.32 3.94 1suzB1 LYS 173 HB2 0.22 0.06 -0.04 -0.04 1.87 2.06 1suzB1 LYS 173 HB3 0.16 -0.07 0.12 -0.04 1.79 1.96 1suzB1 LYS 173 HG2 -0.11 -0.02 -0.22 -0.04 1.46 1.08 1suzB1 LYS 173 HG3 0.04 0.01 -0.05 -0.04 1.46 1.42 1suzB1 LYS 173 HD2 0.23 -0.01 -0.08 -0.04 1.69 1.79 1suzB1 LYS 173 HD3 0.21 -0.04 -0.05 -0.04 1.68 1.75 1suzB1 LYS 173 HE2 0.22 -0.05 -0.08 -0.04 2.99 3.04 1suzB1 LYS 173 HE3 0.06 0.16 -0.00 -0.04 2.99 3.17 1suzB1 TRP 174 H 0.08 0.09 -0.12 -0.55 7.97 7.48 1suzB1 TRP 174 HA -1.38 0.14 0.29 -0.75 4.62 2.91 1suzB1 TRP 174 HB2 -0.30 0.00 0.06 -0.04 3.23 2.95 1suzB1 TRP 174 HB3 -0.30 0.03 0.09 -0.04 3.23 3.00 1suzB1 TRP 174 HD1 0.07 0.01 0.05 -0.04 7.22 7.31 1suzB1 TRP 174 HE1 0.08 0.06 0.02 -0.04 10.20 10.32 1suzB1 TRP 174 HE3 0.13 0.01 -0.41 -0.04 7.59 7.28 1suzB1 TRP 174 HZ2 0.05 0.06 -0.02 -0.04 7.44 7.49 1suzB1 TRP 174 HZ3 0.14 0.22 -0.43 -0.04 7.13 7.02 1suzB1 TRP 174 HH2 0.06 0.15 -0.15 -0.04 7.19 7.21 1suzB1 VAL 175 H -0.91 0.10 -0.36 -0.55 8.24 6.52 1suzB1 VAL 175 HA -1.00 0.06 0.38 -0.75 4.13 2.81 1suzB1 VAL 175 HB -0.57 0.13 0.12 -0.04 2.12 1.76 1suzB1 VAL 175 HG13 -0.43 0.04 -0.08 -0.04 0.97 0.45 1suzB1 VAL 175 HG23 -1.52 -0.02 0.04 -0.04 0.95 -0.60 1suzB1 ILE 176 H -0.24 0.34 -0.21 -0.55 8.25 7.58 1suzB1 ILE 176 HA -0.21 0.16 0.61 -0.75 4.18 3.99 1suzB1 ILE 176 HB 0.15 -0.08 0.04 -0.04 1.89 1.96 1suzB1 ILE 176 HG12 -0.05 0.14 -0.11 -0.04 1.49 1.43 1suzB1 ILE 176 HG13 0.02 0.10 -0.24 -0.04 1.21 1.06 1suzB1 ILE 176 HG23 -0.21 -0.00 -0.11 -0.04 0.93 0.56 1suzB1 ILE 176 HD13 0.15 -0.03 -0.17 -0.04 0.88 0.79 1suzB1 ALA 177 H -0.05 0.21 -0.41 -0.55 8.40 7.60 1suzB1 ALA 177 HA 0.14 0.00 0.51 -0.75 4.34 4.25 1suzB1 ALA 177 HB3 0.20 0.05 0.04 -0.04 1.41 1.66 1suzB1 GLY 178 H 0.30 0.71 0.33 -0.55 8.43 9.22 1suzB1 GLY 178 HA2 0.07 0.08 0.56 -0.51 4.01 4.20 1suzB1 GLY 178 HA3 0.18 0.09 -0.11 -0.51 4.01 3.66 1suzB1 ASP 179 H 0.09 0.09 0.08 -0.55 8.40 8.11 1suzB1 ASP 179 HA -0.24 0.30 0.85 -0.75 4.63 4.78 1suzB1 ASP 179 HB2 -0.18 -0.04 0.09 -0.04 2.71 2.55 1suzB1 ASP 179 HB3 -0.59 0.04 -0.07 -0.04 2.70 2.04 1suzB1 LEU 180 H 0.29 0.16 0.01 -0.55 8.37 8.28 1suzB1 LEU 180 HA 0.31 0.21 0.94 -0.75 4.35 5.06 1suzB1 LEU 180 HB2 0.16 0.01 0.07 -0.04 1.64 1.85 1suzB1 LEU 180 HB3 0.18 0.06 0.03 -0.04 1.64 1.87 1suzB1 LEU 180 HG 0.12 -0.18 -0.11 -0.04 1.64 1.43 1suzB1 LEU 180 HD13 0.09 0.00 -0.01 -0.04 0.93 0.97 1suzB1 LEU 180 HD23 0.16 0.06 0.00 -0.04 0.89 1.06 1suzB1 ALA 181 H 0.43 0.15 0.08 -0.55 8.40 8.51 1suzB1 ALA 181 HA 0.30 0.09 0.42 -0.75 4.34 4.40 1suzB1 ALA 181 HB3 0.40 0.04 0.07 -0.04 1.41 1.89 1suzB1 GLY 182 H 0.06 0.65 -0.07 -0.55 8.43 8.52 1suzB1 GLY 182 HA2 0.08 0.16 0.63 -0.51 4.01 4.37 1suzB1 GLY 182 HA3 0.05 0.02 0.16 -0.51 4.01 3.73 1suzB1 SER 183 H 0.13 0.33 0.00 -0.55 8.46 8.38 1suzB1 SER 183 HA 0.07 0.16 0.31 -0.75 4.49 4.27 1suzB1 SER 183 HB2 0.04 -0.11 0.02 -0.04 3.95 3.85 1suzB1 SER 183 HB3 0.04 0.19 -0.08 -0.04 3.93 4.04 1suzB1 GLY 184 H 0.06 0.12 0.08 -0.55 8.43 8.14 1suzB1 GLY 184 HA2 0.12 0.28 0.67 -0.51 4.01 4.57 1suzB1 GLY 184 HA3 0.07 0.05 0.37 -0.51 4.01 3.99 1suzB1 ASN 185 H 0.03 0.13 0.15 -0.55 8.53 8.29 1suzB1 ASN 185 HA 0.01 0.15 0.40 -0.75 4.76 4.57 1suzB1 ASN 185 HB2 0.00 0.07 0.10 -0.04 2.88 3.01 1suzB1 ASN 185 HB3 0.01 0.02 0.13 -0.04 2.79 2.91 1suzB1 ASN 185 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1suzB1 ASN 185 HD22 0.01 0.04 0.03 -0.04 7.74 7.77 1suzB1 THR 186 H 0.01 -0.07 -0.54 -0.55 8.28 7.13 1suzB1 THR 186 HA -0.05 0.28 0.80 -0.75 4.39 4.67 1suzB1 THR 186 HB -0.02 0.04 0.06 -0.04 4.32 4.36 1suzB1 THR 186 HG23 -0.00 0.00 -0.12 -0.04 1.22 1.06 1suzB1 THR 187 H -0.03 0.50 -0.47 -0.55 8.28 7.72 1suzB1 THR 187 HA -0.02 0.21 0.32 -0.75 4.39 4.15 1suzB1 THR 187 HB -1.34 -0.01 0.08 -0.04 4.32 3.00 1suzB1 THR 187 HG23 -0.11 0.04 -0.03 -0.04 1.22 1.08 1suzB1 ASN 188 H 0.04 0.01 -0.13 -0.55 8.53 7.90 1suzB1 ASN 188 HA -0.11 0.26 0.85 -0.75 4.76 5.01 1suzB1 ASN 188 HB2 0.01 -0.11 -0.14 -0.04 2.88 2.60 1suzB1 ASN 188 HB3 -0.03 0.12 -0.18 -0.04 2.79 2.67 1suzB1 ASN 188 HD21 -0.02 -0.03 -0.15 -0.04 7.03 6.78 1suzB1 ASN 188 HD22 -0.06 0.28 -0.31 -0.04 7.74 7.61 1suzB1 ILE 189 H -0.22 0.83 0.18 -0.55 8.25 8.49 1suzB1 ILE 189 HA -1.69 0.08 0.44 -0.75 4.18 2.25 1suzB1 ILE 189 HB -0.37 -0.06 -0.13 -0.04 1.89 1.29 1suzB1 ILE 189 HG12 -1.28 0.01 -0.08 -0.04 1.49 0.10 1suzB1 ILE 189 HG13 -0.36 0.00 -0.25 -0.04 1.21 0.56 1suzB1 ILE 189 HG23 -0.85 0.01 -0.24 -0.04 0.93 -0.19 1suzB1 ILE 189 HD13 -0.22 0.01 -0.17 -0.04 0.88 0.46 1suzB1 GLY 190 H -0.48 0.20 0.03 -0.55 8.43 7.63 1suzB1 GLY 190 HA2 0.03 0.14 0.95 -0.51 4.01 4.62 1suzB1 GLY 190 HA3 0.10 0.37 0.29 -0.51 4.01 4.26 1suzB1 SER 191 H 0.17 0.47 0.24 -0.55 8.46 8.80 1suzB1 SER 191 HA 0.18 0.04 0.75 -0.75 4.49 4.70 1suzB1 SER 191 HB2 0.47 0.13 0.13 -0.04 3.95 4.63 1suzB1 SER 191 HB3 0.36 -0.05 0.00 -0.04 3.93 4.20 1suzB1 ILE 192 H 0.10 0.52 0.13 -0.55 8.25 8.45 1suzB1 ILE 192 HA 0.05 -0.06 0.36 -0.75 4.18 3.78 1suzB1 ILE 192 HB -0.14 0.00 -0.07 -0.04 1.89 1.64 1suzB1 ILE 192 HG12 -0.32 0.14 0.04 -0.04 1.49 1.31 1suzB1 ILE 192 HG13 -0.56 -0.07 -0.30 -0.04 1.21 0.24 1suzB1 ILE 192 HG23 -0.10 0.03 -0.19 -0.04 0.93 0.63 1suzB1 ILE 192 HD13 -0.66 -0.00 -0.22 -0.04 0.88 -0.04 1suzB1 HIS 193 H 0.09 0.16 0.08 -0.55 8.41 8.20 1suzB1 HIS 193 HA 0.10 0.29 0.69 -0.75 4.63 4.95 1suzB1 HIS 193 HB2 0.04 0.02 -0.00 -0.04 3.26 3.28 1suzB1 HIS 193 HB3 0.00 -0.06 0.18 -0.04 3.20 3.29 1suzB1 HIS 193 HD2 -0.01 0.09 -0.43 -0.04 6.97 6.57 1suzB1 HIS 193 HE1 -0.03 -0.02 -0.06 -0.04 7.75 7.60 1suzB1 ALA 194 H 0.21 0.66 0.19 -0.55 8.40 8.92 1suzB1 ALA 194 HA -0.22 0.12 0.69 -0.75 4.34 4.17 1suzB1 ALA 194 HB3 -0.24 -0.00 -0.15 -0.04 1.41 0.97 1suzB1 HIS 195 H 0.03 0.13 0.14 -0.55 8.41 8.17 1suzB1 HIS 195 HA 0.11 0.27 0.53 -0.75 4.63 4.79 1suzB1 HIS 195 HB2 0.01 -0.04 0.11 -0.04 3.26 3.30 1suzB1 HIS 195 HB3 0.07 -0.04 0.05 -0.04 3.20 3.24 1suzB1 HIS 195 HD2 -0.04 -0.00 0.02 -0.04 6.97 6.91 1suzB1 HIS 195 HE1 -0.01 0.07 -0.02 -0.04 7.75 7.75 1suzB1 TYR 196 H 0.37 0.33 0.12 -0.55 8.29 8.57 1suzB1 TYR 196 HA 0.33 0.08 0.30 -0.75 4.56 4.52 1suzB1 TYR 196 HB2 0.12 0.11 0.06 -0.04 3.06 3.31 1suzB1 TYR 196 HB3 0.12 -0.01 0.09 -0.04 2.98 3.14 1suzB1 TYR 196 HD2 0.16 -0.02 -0.16 -0.04 7.15 7.10 1suzB1 TYR 196 HE2 0.17 0.03 -0.24 -0.04 6.85 6.77 1suzB1 LYS 197 H 0.22 0.11 -0.27 -0.55 8.42 7.93 1suzB1 LYS 197 HA -0.09 0.08 0.33 -0.75 4.32 3.89 1suzB1 ASP 198 H 0.02 0.26 -0.38 -0.55 8.40 7.75 1suzB1 ASP 198 HA -0.16 0.03 0.39 -0.75 4.63 4.14 1suzB1 ASP 198 HB2 -0.16 0.25 0.09 -0.04 2.71 2.85 1suzB1 ASP 198 HB3 -0.35 0.10 -0.05 -0.04 2.70 2.35 1suzB1 PHE 199 H -0.01 0.37 -0.25 -0.55 8.34 7.90 1suzB1 PHE 199 HA -0.42 0.05 0.37 -0.75 4.62 3.87 1suzB1 PHE 199 HB2 -1.04 0.11 -0.00 -0.04 3.15 2.18 1suzB1 PHE 199 HB3 -1.63 -0.03 -0.12 -0.04 3.06 1.24 1suzB1 PHE 199 HD2 -0.18 0.02 -0.12 -0.04 7.28 6.95 1suzB1 PHE 199 HE2 0.17 0.04 -0.22 -0.04 7.38 7.32 1suzB1 PHE 199 HZ 0.20 0.26 -0.09 -0.04 7.32 7.64 1suzB1 VAL 200 H -0.41 0.39 -0.14 -0.55 8.24 7.52 1suzB1 VAL 200 HA -0.28 0.02 0.38 -0.75 4.13 3.50 1suzB1 VAL 200 HB -0.20 0.07 0.13 -0.04 2.12 2.07 1suzB1 VAL 200 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.84 1suzB1 VAL 200 HG23 -0.56 0.04 -0.03 -0.04 0.95 0.35 1suzB1 GLU 201 H -0.20 0.55 -0.17 -0.55 8.60 8.23 1suzB1 GLU 201 HA -0.12 0.10 0.45 -0.75 4.29 3.97 1suzB1 GLU 201 HB2 -0.13 0.00 0.02 -0.04 2.09 1.95 1suzB1 GLU 201 HB3 -0.10 -0.04 0.06 -0.04 1.99 1.88 1suzB1 GLU 201 HG2 -0.07 -0.01 -0.05 -0.04 2.34 2.16 1suzB1 GLU 201 HG3 -0.10 0.10 0.05 -0.04 2.34 2.35 1suzB1 GLY 202 H -0.26 0.24 -0.64 -0.55 8.43 7.23 1suzB1 GLY 202 HA2 -0.29 -0.01 0.21 -0.51 4.01 3.40 1suzB1 GLY 202 HA3 -0.23 -0.01 0.40 -0.51 4.01 3.66 1suzB1 LYS 203 H -0.24 0.49 -0.04 -0.55 8.42 8.07 1suzB1 LYS 203 HA -0.14 0.15 0.70 -0.75 4.32 4.27 1suzB1 LYS 203 HB2 -0.17 -0.11 0.18 -0.04 1.87 1.73 1suzB1 LYS 203 HB3 -0.12 0.01 0.10 -0.04 1.79 1.74 1suzB1 GLY 204 H -0.17 0.30 -0.04 -0.55 8.43 7.98 1suzB1 GLY 204 HA2 -0.19 0.08 0.65 -0.51 4.01 4.05 1suzB1 GLY 204 HA3 -0.15 0.29 0.43 -0.51 4.01 4.07 1suzB1 ILE 205 H -0.10 0.17 0.20 -0.55 8.25 7.97 1suzB1 ILE 205 HA -0.11 0.25 0.96 -0.75 4.18 4.54 1suzB1 ILE 205 HB -0.29 -0.09 0.04 -0.04 1.89 1.51 1suzB1 ILE 205 HG12 -0.23 0.12 0.09 -0.04 1.49 1.44 1suzB1 ILE 205 HG13 -0.79 0.06 -0.07 -0.04 1.21 0.37 1suzB1 ILE 205 HG23 -0.13 -0.00 -0.13 -0.04 0.93 0.62 1suzB1 ILE 205 HD13 -0.42 -0.05 -0.13 -0.04 0.88 0.23 1suzB1 PHE 206 H 0.10 0.13 0.14 -0.55 8.34 8.15 1suzB1 PHE 206 HA 0.12 0.06 0.54 -0.75 4.62 4.59 1suzB1 PHE 206 HB2 0.48 0.14 0.10 -0.04 3.15 3.82 1suzB1 PHE 206 HB3 0.33 -0.09 0.08 -0.04 3.06 3.34 1suzB1 PHE 206 HD2 0.16 0.06 -0.04 -0.04 7.28 7.41 1suzB1 PHE 206 HE2 -0.05 0.09 -0.24 -0.04 7.38 7.15 1suzB1 PHE 206 HZ -0.78 0.06 -0.09 -0.04 7.32 6.46 1suzB1 ASP 207 H 0.30 0.10 0.18 -0.55 8.40 8.42 1suzB1 ASP 207 HA 0.21 0.20 0.53 -0.75 4.63 4.81 1suzB1 ASP 207 HB2 0.16 -0.08 0.09 -0.04 2.71 2.83 1suzB1 ASP 207 HB3 0.11 0.01 0.06 -0.04 2.70 2.84 1suzB1 SER 208 H 0.24 0.12 -0.08 -0.55 8.46 8.19 1suzB1 SER 208 HA -0.58 0.24 0.47 -0.75 4.49 3.87 1suzB1 SER 208 HB2 -0.26 -0.06 0.16 -0.04 3.95 3.75 1suzB1 SER 208 HB3 -0.06 0.26 -0.19 -0.04 3.93 3.90 1suzB1 GLU 209 H -1.05 0.25 0.15 -0.55 8.60 7.41 1suzB1 GLU 209 HA -0.53 0.09 0.43 -0.75 4.29 3.53 1suzB1 GLU 209 HB2 -1.88 0.03 0.11 -0.04 2.09 0.30 1suzB1 GLU 209 HB3 -0.53 0.04 0.13 -0.04 1.99 1.59 1suzB1 GLU 209 HG2 0.02 0.06 -0.12 -0.04 2.34 2.26 1suzB1 GLU 209 HG3 0.11 -0.06 0.07 -0.04 2.34 2.42 1suzB1 ASP 210 H -0.23 0.08 -0.04 -0.55 8.40 7.67 1suzB1 ASP 210 HA -0.01 0.15 0.38 -0.75 4.63 4.39 1suzB1 ASP 210 HB2 -0.04 0.05 0.09 -0.04 2.71 2.77 1suzB1 ASP 210 HB3 -0.03 -0.06 0.03 -0.04 2.70 2.60 1suzB1 GLU 211 H -0.00 0.01 -0.38 -0.55 8.60 7.69 1suzB1 GLU 211 HA 0.15 0.12 0.37 -0.75 4.29 4.17 1suzB1 GLU 211 HB2 0.18 -0.02 0.07 -0.04 2.09 2.28 1suzB1 GLU 211 HB3 0.31 -0.01 0.11 -0.04 1.99 2.35 1suzB1 GLU 211 HG2 0.37 0.03 -0.10 -0.04 2.34 2.61 1suzB1 GLU 211 HG3 0.46 0.06 0.02 -0.04 2.34 2.84 1suzB1 PHE 212 H -0.01 0.37 -0.15 -0.55 8.34 8.00 1suzB1 PHE 212 HA -1.86 0.04 0.36 -0.75 4.62 2.41 1suzB1 PHE 212 HB2 -0.59 0.08 0.12 -0.04 3.15 2.72 1suzB1 PHE 212 HB3 -0.12 -0.01 0.23 -0.04 3.06 3.12 1suzB1 PHE 212 HD2 -0.01 0.05 0.01 -0.04 7.28 7.28 1suzB1 PHE 212 HE2 -0.04 0.01 -0.10 -0.04 7.38 7.20 1suzB1 PHE 212 HZ -0.05 0.04 -0.14 -0.04 7.32 7.13 1suzB1 LEU 213 H -0.11 0.60 -0.12 -0.55 8.37 8.19 1suzB1 LEU 213 HA -0.74 0.02 0.36 -0.75 4.35 3.23 1suzB1 LEU 213 HB2 -0.03 0.05 0.15 -0.04 1.64 1.76 1suzB1 LEU 213 HB3 -0.08 0.04 -0.04 -0.04 1.64 1.52 1suzB1 LEU 213 HG 0.21 -0.03 0.03 -0.04 1.64 1.81 1suzB1 LEU 213 HD13 0.26 -0.00 -0.05 -0.04 0.93 1.09 1suzB1 LEU 213 HD23 -0.08 0.00 -0.03 -0.04 0.89 0.74 1suzB1 ASP 214 H -0.07 0.57 -0.10 -0.55 8.40 8.25 1suzB1 ASP 214 HA 0.02 0.06 0.43 -0.75 4.63 4.38 1suzB1 ASP 214 HB2 0.10 0.03 0.10 -0.04 2.71 2.90 1suzB1 ASP 214 HB3 0.20 -0.01 0.06 -0.04 2.70 2.91 1suzB1 TYR 215 H -0.25 0.66 -0.20 -0.55 8.29 7.94 1suzB1 TYR 215 HA -0.72 -0.01 0.35 -0.75 4.56 3.43 1suzB1 TYR 215 HB2 -0.77 -0.03 0.05 -0.04 3.06 2.27 1suzB1 TYR 215 HB3 -0.64 0.11 0.12 -0.04 2.98 2.53 1suzB1 TYR 215 HD2 -1.57 0.02 -0.24 -0.04 7.15 5.32 1suzB1 TYR 215 HE2 -0.92 -0.03 -0.34 -0.04 6.85 5.52 1suzB1 TRP 216 H -0.21 0.59 -0.04 -0.55 7.97 7.76 1suzB1 TRP 216 HA -0.22 0.03 0.56 -0.75 4.62 4.24 1suzB1 TRP 216 HB2 -0.52 0.07 0.09 -0.04 3.23 2.84 1suzB1 TRP 216 HB3 -0.21 -0.05 0.03 -0.04 3.23 2.96 1suzB1 TRP 216 HD1 -0.42 0.09 0.01 -0.04 7.22 6.86 1suzB1 TRP 216 HE1 0.33 0.29 -0.01 -0.04 10.20 10.77 1suzB1 TRP 216 HE3 -0.81 0.06 -0.03 -0.04 7.59 6.77 1suzB1 TRP 216 HZ2 0.00 0.02 -0.49 -0.04 7.44 6.92 1suzB1 TRP 216 HZ3 -1.43 0.02 -0.15 -0.04 7.13 5.53 1suzB1 TRP 216 HH2 -0.37 -0.11 -0.70 -0.04 7.19 5.98 1suzB1 ARG 217 H -0.09 0.59 -0.24 -0.55 8.46 8.16 1suzB1 ARG 217 HA -0.02 0.06 0.41 -0.75 4.34 4.03 1suzB1 ARG 217 HB2 -0.02 0.07 0.12 -0.04 1.90 2.02 1suzB1 ARG 217 HB3 -0.00 -0.06 -0.03 -0.04 1.80 1.66 1suzB1 ARG 217 HG2 -0.09 0.03 -0.14 -0.04 1.67 1.42 1suzB1 ARG 217 HG3 -0.13 -0.02 -0.02 -0.04 1.67 1.46 1suzB1 ARG 217 HD2 -0.02 -0.10 -0.19 -0.04 3.22 2.87 1suzB1 ARG 217 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12 1suzB1 ASN 218 H -0.11 0.31 -0.45 -0.55 8.53 7.72 1suzB1 ASN 218 HA -0.10 0.15 0.77 -0.75 4.76 4.82 1suzB1 ASN 218 HB2 -0.08 0.14 0.04 -0.04 2.88 2.94 1suzB1 ASN 218 HB3 -0.41 -0.09 0.08 -0.04 2.79 2.33 1suzB1 ASN 218 HD21 0.20 -0.07 -0.08 -0.04 7.03 7.04 1suzB1 ASN 218 HD22 0.16 0.37 0.03 -0.04 7.74 8.26 1suzB1 TYR 219 H -0.18 0.26 -0.26 -0.55 8.29 7.56 1suzB1 TYR 219 HA -0.97 -0.01 0.51 -0.75 4.56 3.32 1suzB1 TYR 219 HB2 -0.88 0.13 0.10 -0.04 3.06 2.37 1suzB1 TYR 219 HB3 -0.62 0.05 0.09 -0.04 2.98 2.46 1suzB1 TYR 219 HD2 -0.90 -0.03 -0.20 -0.04 7.15 5.99 1suzB1 TYR 219 HE2 -0.04 0.05 -0.04 -0.04 6.85 6.78 1suzB1 GLU 220 H -0.82 0.12 0.17 -0.55 8.60 7.52 1suzB1 GLU 220 HA -0.19 0.10 0.45 -0.75 4.29 3.90 1suzB1 GLU 220 HB2 -0.46 -0.01 -0.07 -0.04 2.09 1.51 1suzB1 GLU 220 HB3 -0.23 -0.18 -0.04 -0.04 1.99 1.49 1suzB1 GLU 220 HG2 -0.50 0.14 0.03 -0.04 2.34 1.96 1suzB1 GLU 220 HG3 -0.30 0.09 -0.15 -0.04 2.34 1.94 1suzB1 ARG 221 H -0.03 0.10 0.13 -0.55 8.46 8.11 1suzB1 ARG 221 HA 0.27 0.17 0.34 -0.75 4.34 4.36 1suzB1 ARG 221 HB2 0.02 -0.06 0.10 -0.04 1.90 1.92 1suzB1 ARG 221 HB3 0.07 -0.01 0.04 -0.04 1.80 1.86 1suzB1 ARG 221 HG2 0.13 0.02 0.02 -0.04 1.67 1.80 1suzB1 ARG 221 HG3 0.13 0.07 0.06 -0.04 1.67 1.89 1suzB1 ARG 221 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 1suzB1 ARG 221 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1suzB1 THR 222 H -0.08 0.08 -0.09 -0.55 8.28 7.63 1suzB1 THR 222 HA 0.00 0.29 0.98 -0.75 4.39 4.91 1suzB1 THR 222 HB -0.02 -0.09 0.11 -0.04 4.32 4.28 1suzB1 THR 222 HG23 0.00 0.03 -0.13 -0.04 1.22 1.08 1suzB1 SER 223 H -0.02 0.19 0.14 -0.55 8.46 8.22 1suzB1 SER 223 HA -0.09 0.16 0.39 -0.75 4.49 4.19 1suzB1 SER 223 HB2 -0.01 -0.03 0.16 -0.04 3.95 4.02 1suzB1 SER 223 HB3 -0.03 0.06 -0.05 -0.04 3.93 3.88 1suzB1 GLN 224 H -0.04 0.09 -0.08 -0.55 8.47 7.89 1suzB1 GLN 224 HA -0.04 0.11 0.34 -0.75 4.36 4.01 1suzB1 GLN 224 HB2 -0.03 0.02 0.09 -0.04 2.15 2.19 1suzB1 GLN 224 HB3 -0.04 -0.06 0.06 -0.04 2.02 1.94 1suzB1 GLN 224 HG2 -0.03 0.04 -0.24 -0.04 2.40 2.12 1suzB1 GLN 224 HG3 -0.03 0.03 -0.01 -0.04 2.39 2.34 1suzB1 GLN 224 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 1suzB1 GLN 224 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.58 1suzB1 LEU 225 H -0.08 0.02 -0.30 -0.55 8.37 7.46 1suzB1 LEU 225 HA -0.09 0.11 0.37 -0.75 4.35 3.99 1suzB1 ARG 226 H -0.20 0.43 -0.19 -0.55 8.46 7.95 1suzB1 ARG 226 HA -0.42 0.03 0.51 -0.75 4.34 3.71 1suzB1 ARG 226 HB2 -0.24 -0.02 0.13 -0.04 1.90 1.73 1suzB1 ARG 226 HB3 -0.36 0.04 0.00 -0.04 1.80 1.45 1suzB1 ARG 226 HG2 -0.76 -0.15 0.11 -0.04 1.67 0.83 1suzB1 ARG 226 HG3 -0.43 0.15 -0.12 -0.04 1.67 1.22 1suzB1 ARG 226 HD2 -0.95 0.02 0.12 -0.04 3.22 2.37 1suzB1 ARG 226 HD3 -1.78 0.20 -0.02 -0.04 3.22 1.58 1suzB1 ASN 227 H -0.11 0.53 -0.25 -0.55 8.53 8.15 1suzB1 ASN 227 HA -0.05 -0.04 0.32 -0.75 4.76 4.23 1suzB1 ASN 227 HB2 -0.05 0.22 0.16 -0.04 2.88 3.17 1suzB1 ASN 227 HB3 -0.03 -0.03 -0.02 -0.04 2.79 2.67 1suzB1 ASN 227 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.89 1suzB1 ASN 227 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 1suzB1 ASP 228 H -0.09 0.30 -0.57 -0.55 8.40 7.50 1suzB1 ASP 228 HA -0.01 0.09 0.63 -0.75 4.63 4.59 1suzB1 ASP 228 HB2 -0.06 0.08 0.10 -0.04 2.71 2.78 1suzB1 ASP 228 HB3 -0.02 -0.01 0.12 -0.04 2.70 2.74 1suzB1 LYS 229 H -0.11 0.47 -0.45 -0.55 8.42 7.77 1suzB1 LYS 229 HA 0.03 0.12 0.82 -0.75 4.32 4.53 1suzB1 LYS 229 HB2 -0.27 0.03 -0.15 -0.04 1.87 1.43 1suzB1 LYS 229 HB3 -0.63 -0.13 0.23 -0.04 1.79 1.22 1suzB1 LYS 229 HG2 -0.86 -0.03 -0.05 -0.04 1.46 0.48 1suzB1 LYS 229 HG3 -0.10 0.01 0.04 -0.04 1.46 1.36 1suzB1 LYS 229 HD2 -0.28 -0.07 -0.02 -0.04 1.69 1.27 1suzB1 LYS 229 HD3 -0.75 0.04 0.06 -0.04 1.68 0.99 1suzB1 LYS 229 HE2 -0.98 -0.03 -0.02 -0.04 2.99 1.92 1suzB1 LYS 229 HE3 0.06 -0.04 -0.03 -0.04 2.99 2.93 1suzB1 TYR 230 H -0.47 0.32 0.30 -0.55 8.29 7.89 1suzB1 TYR 230 HA -0.06 -0.01 0.33 -0.75 4.56 4.06 1suzB1 TYR 230 HB2 0.01 -0.22 -0.07 -0.04 3.06 2.73 1suzB1 TYR 230 HB3 -0.06 0.33 -0.20 -0.04 2.98 3.00 1suzB1 TYR 230 HD2 -0.60 0.00 -0.34 -0.04 7.15 6.17 1suzB1 TYR 230 HE2 -1.90 0.05 -0.12 -0.04 6.85 4.84 1suzB1 ASN 231 H 0.12 -0.01 0.18 -0.55 8.53 8.27 1suzB1 ASN 231 HA -0.08 0.25 0.88 -0.75 4.76 5.05 1suzB1 ASN 231 HB2 0.01 -0.01 -0.02 -0.04 2.88 2.83 1suzB1 ASN 231 HB3 0.04 -0.02 0.02 -0.04 2.79 2.80 1suzB1 ASN 231 HD21 -0.08 0.03 -0.09 -0.04 7.03 6.84 1suzB1 ASN 231 HD22 -0.04 0.02 -0.20 -0.04 7.74 7.48 1suzB1 ASN 232 H 0.24 0.08 0.22 -0.55 8.53 8.53 1suzB1 ASN 232 HA 0.21 0.33 0.61 -0.75 4.76 5.17 1suzB1 ASN 232 HB2 0.05 -0.08 0.15 -0.04 2.88 2.97 1suzB1 ASN 232 HB3 0.09 0.22 -0.07 -0.04 2.79 2.99 1suzB1 ASN 232 HD21 0.05 0.05 -0.04 -0.04 7.03 7.05 1suzB1 ASN 232 HD22 0.06 0.12 -0.10 -0.04 7.74 7.78 1suzB1 ILE 233 H -0.05 0.22 0.13 -0.55 8.25 8.00 1suzB1 ILE 233 HA 0.13 0.14 0.36 -0.75 4.18 4.05 1suzB1 ILE 233 HB -0.45 0.04 0.06 -0.04 1.89 1.50 1suzB1 ILE 233 HG12 -0.32 0.12 -0.07 -0.04 1.49 1.18 1suzB1 ILE 233 HG13 0.01 -0.02 -0.06 -0.04 1.21 1.10 1suzB1 ILE 233 HG23 -0.13 0.02 -0.01 -0.04 0.93 0.77 1suzB1 ILE 233 HD13 -0.03 -0.00 -0.01 -0.04 0.88 0.80 1suzB1 SER 234 H 0.05 0.08 -0.17 -0.55 8.46 7.87 1suzB1 SER 234 HA 0.05 0.13 0.47 -0.75 4.49 4.40 1suzB1 SER 234 HB2 0.04 -0.06 0.07 -0.04 3.95 3.96 1suzB1 SER 234 HB3 0.04 0.08 -0.04 -0.04 3.93 3.97 1suzB1 GLU 235 H 0.12 0.05 -0.13 -0.55 8.60 8.09 1suzB1 GLU 235 HA 0.11 0.13 0.55 -0.75 4.29 4.32 1suzB1 GLU 235 HB2 0.19 -0.20 0.25 -0.04 2.09 2.29 1suzB1 GLU 235 HB3 0.15 0.23 0.17 -0.04 1.99 2.50 1suzB1 GLU 235 HG2 0.08 0.10 0.03 -0.04 2.34 2.51 1suzB1 GLU 235 HG3 0.09 -0.10 0.06 -0.04 2.34 2.35 1suzB1 TYR 236 H 0.18 0.37 -0.17 -0.55 8.29 8.12 1suzB1 TYR 236 HA -0.56 0.13 0.46 -0.75 4.56 3.83 1suzB1 TYR 236 HB2 -1.19 0.03 -0.01 -0.04 3.06 1.85 1suzB1 TYR 236 HB3 0.01 0.02 0.12 -0.04 2.98 3.08 1suzB1 TYR 236 HD2 -0.71 0.05 -0.10 -0.04 7.15 6.35 1suzB1 TYR 236 HE2 0.14 0.02 -0.15 -0.04 6.85 6.81 1suzB1 ARG 237 H 0.13 0.53 -0.09 -0.55 8.46 8.48 1suzB1 ARG 237 HA -0.16 0.02 0.49 -0.75 4.34 3.93 1suzB1 ARG 237 HB2 0.06 0.08 0.19 -0.04 1.90 2.19 1suzB1 ARG 237 HB3 0.04 -0.03 0.06 -0.04 1.80 1.84 1suzB1 ARG 237 HG2 0.14 -0.04 0.05 -0.04 1.67 1.78 1suzB1 ARG 237 HG3 0.29 0.04 0.07 -0.04 1.67 2.03 1suzB1 ARG 237 HD2 0.08 -0.02 -0.05 -0.04 3.22 3.18 1suzB1 ARG 237 HD3 0.07 -0.00 0.01 -0.04 3.22 3.25 1suzB1 ASN 238 H 0.06 0.38 -0.29 -0.55 8.53 8.14 1suzB1 ASN 238 HA 0.12 0.02 0.53 -0.75 4.76 4.67 1suzB1 ASN 238 HB2 0.07 0.02 0.15 -0.04 2.88 3.08 1suzB1 ASN 238 HB3 0.12 0.15 0.18 -0.04 2.79 3.19 1suzB1 ASN 238 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 1suzB1 ASN 238 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 1suzB1 TRP 239 H 0.19 0.48 -0.11 -0.55 7.97 7.97 1suzB1 TRP 239 HA -0.02 0.08 0.38 -0.75 4.62 4.31 1suzB1 TRP 239 HB2 0.07 0.17 0.14 -0.04 3.23 3.57 1suzB1 TRP 239 HB3 -0.25 0.09 0.20 -0.04 3.23 3.23 1suzB1 TRP 239 HD1 0.05 0.10 0.02 -0.04 7.22 7.36 1suzB1 TRP 239 HE1 0.03 0.00 -0.23 -0.04 10.20 9.96 1suzB1 TRP 239 HE3 -0.46 0.05 -0.12 -0.04 7.59 7.03 1suzB1 TRP 239 HZ2 0.04 0.07 -0.08 -0.04 7.44 7.42 1suzB1 TRP 239 HZ3 0.10 -0.03 -0.09 -0.04 7.13 7.07 1suzB1 TRP 239 HH2 0.07 0.01 -0.04 -0.04 7.19 7.20 1suzB1 ILE 240 H -0.10 0.45 -0.28 -0.55 8.25 7.77 1suzB1 ILE 240 HA -0.44 0.00 0.44 -0.75 4.18 3.42 1suzB1 ILE 240 HB -0.16 0.16 0.18 -0.04 1.89 2.03 1suzB1 ILE 240 HG12 -0.83 0.21 0.02 -0.04 1.49 0.85 1suzB1 ILE 240 HG13 -0.34 -0.09 -0.01 -0.04 1.21 0.73 1suzB1 ILE 240 HG23 -0.10 -0.02 -0.14 -0.04 0.93 0.64 1suzB1 ILE 240 HD13 -0.10 -0.01 -0.04 -0.04 0.88 0.69 1suzB1 TYR 241 H 0.04 0.46 -0.11 -0.55 8.29 8.13 1suzB1 TYR 241 HA -0.10 -0.02 0.43 -0.75 4.56 4.12 1suzB1 TYR 241 HB2 -0.05 -0.06 0.15 -0.04 3.06 3.06 1suzB1 TYR 241 HB3 -0.05 0.12 0.28 -0.04 2.98 3.29 1suzB1 TYR 241 HD2 -0.04 0.02 0.02 -0.04 7.15 7.11 1suzB1 TYR 241 HE2 -0.03 -0.03 -0.03 -0.04 6.85 6.73 1suzB1 ARG 242 H -0.13 0.53 -0.20 -0.55 8.46 8.11 1suzB1 ARG 242 HA -0.52 -0.01 0.32 -0.75 4.34 3.37 1suzB1 ARG 242 HB2 -0.18 0.16 0.08 -0.04 1.90 1.92 1suzB1 ARG 242 HB3 -0.14 -0.08 0.12 -0.04 1.80 1.66 1suzB1 ARG 242 HG2 0.06 -0.10 0.01 -0.04 1.67 1.59 1suzB1 ARG 242 HG3 0.09 0.31 0.03 -0.04 1.67 2.06 1suzB1 ARG 242 HD2 0.04 -0.07 0.01 -0.04 3.22 3.16 1suzB1 ARG 242 HD3 0.11 -0.09 -0.04 -0.04 3.22 3.15 1suzB1 GLY 243 H -0.39 0.38 -0.63 -0.55 8.43 7.24 1suzB1 GLY 243 HA2 -0.31 0.01 0.27 -0.51 4.01 3.47 1suzB1 GLY 243 HA3 -0.28 0.09 0.77 -0.51 4.01 4.08 1suzB1 ARG 244 H -0.79 0.43 0.18 -0.55 8.46 7.73 1suzB1 ARG 244 HA -2.79 0.01 0.22 -0.75 4.34 1.03 1suzB1 ARG 244 HB2 -0.48 0.18 0.13 -0.04 1.90 1.68 1suzB1 ARG 244 HB3 -0.89 -0.04 0.15 -0.04 1.80 0.97 1suzB1 ARG 244 HG2 -0.87 -0.03 -0.03 -0.04 1.67 0.70 1suzB1 ARG 244 HG3 -0.52 -0.03 -0.24 -0.04 1.67 0.84 1suzB1 ARG 244 HD2 -0.17 -0.05 -0.05 -0.04 3.22 2.91 1suzB1 ARG 244 HD3 -0.20 0.03 -0.06 -0.04 3.22 2.95 1suzB1 LYS 245 H -0.66 0.38 -0.24 -0.55 8.42 7.34 1suzB1 LYS 245 HA 0.12 0.12 0.29 -0.75 4.32 4.09 1suzB1 LYS 245 HB2 -0.02 -0.06 0.03 -0.04 1.87 1.78 1suzB1 LYS 245 HB3 -0.12 0.19 -0.28 -0.04 1.79 1.54 1suzB1 LYS 245 HG2 -0.21 0.07 -0.39 -0.04 1.46 0.88 1suzB1 LYS 245 HG3 -0.09 -0.06 -0.06 -0.04 1.46 1.21 1suzB1 LYS 245 HD2 -0.10 -0.02 -0.00 -0.04 1.69 1.53 1suzB1 LYS 245 HD3 -0.07 -0.08 -0.03 -0.04 1.68 1.47 1suzB1 LYS 245 HE2 -0.12 0.05 -0.09 -0.04 2.99 2.79 1suzB1 LYS 245 HE3 -0.17 0.12 -0.00 -0.04 2.99 2.90