============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 13 1.000 -17.156 264.748 18.013 -99.200 -91.000 TRP 43 1.040 -12.280 283.845 8.043 -99.200 -91.000 TRP6 43 1.020 -10.470 283.564 9.531 -99.200 -91.000 HIS 44 0.900 -6.786 282.602 -0.656 -99.200 -91.000 TRP 52 1.040 -16.488 260.089 6.424 -99.200 -91.000 TRP6 52 1.020 -18.633 261.089 6.416 -99.200 -91.000 HIS 53 0.900 -13.881 257.824 13.981 -99.200 -91.000 HIS 57 0.900 -11.588 254.496 14.201 -99.200 -91.000 PHE 60 1.000 -16.508 254.154 16.729 -99.200 -91.000 HIS 64 0.900 -10.574 247.729 20.801 -99.200 -91.000 TYR 70 0.840 -16.354 258.355 28.119 -99.200 -91.000 TYR 73 0.840 -6.790 249.241 22.716 -99.200 -91.000 TYR 75 0.840 -5.468 253.447 19.928 -99.200 -91.000 HIS 76 0.900 0.248 246.599 20.708 -99.200 -91.000 TRP 91 1.040 -12.721 258.382 22.021 -99.200 -91.000 TRP6 91 1.020 -12.730 260.128 23.606 -99.200 -91.000 HIS 94 0.900 -16.389 259.056 18.309 -99.200 -91.000 TRP 100 1.040 -28.742 263.561 13.336 -99.200 -91.000 TRP6 100 1.020 -28.094 263.562 15.601 -99.200 -91.000 HIS 116 0.900 -19.837 275.504 -4.625 -99.200 -91.000 PHE 124 1.000 -12.379 256.090 4.587 -99.200 -91.000 TYR 130 0.840 -6.962 259.329 10.752 -99.200 -91.000 TYR 131 0.840 -7.559 261.680 19.842 -99.200 -91.000 PHE 134 1.000 -2.831 270.263 9.455 -99.200 -91.000 HIS 135 0.900 -0.292 264.086 12.082 -99.200 -91.000 TRP 138 1.040 -0.219 254.932 15.013 -99.200 -91.000 TRP6 138 1.020 0.877 254.066 16.906 -99.200 -91.000 PHE 140 1.000 3.542 255.117 11.461 -99.200 -91.000 HIS 141 0.900 -3.741 257.400 5.172 -99.200 -91.000 TYR 148 0.840 -8.291 273.369 0.349 -99.200 -91.000 HIS 152 0.900 -6.950 276.498 -2.561 -99.200 -91.000 HIS 153 0.900 -0.883 280.436 -3.496 -99.200 -91.000 TYR 158 0.840 -6.328 283.495 12.492 -99.200 -91.000 TYR 166 0.840 -9.490 264.117 24.069 -99.200 -91.000 TYR 180 0.840 0.519 275.545 7.223 -99.200 -91.000 TYR 188 0.840 -15.344 282.933 17.609 -99.200 -91.000 HIS 209 0.900 3.807 271.507 20.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h0rB1 MET 1 HA 0.05 -0.09 0.30 -0.75 4.52 4.03 2h0rB1 MET 1 HB2 0.18 0.13 -0.13 -0.04 2.15 2.29 2h0rB1 MET 1 HB3 0.13 -0.06 0.02 -0.04 2.03 2.07 2h0rB1 MET 1 HG2 -0.01 -0.02 0.12 -0.04 2.63 2.69 2h0rB1 MET 1 HG3 -0.04 0.07 0.02 -0.04 2.56 2.57 2h0rB1 MET 1 HE3 -0.17 -0.02 0.04 -0.04 2.10 1.90 2h0rB1 LYS 2 H 0.19 0.17 0.25 -0.55 8.42 8.48 2h0rB1 LYS 2 HA 0.30 0.22 0.86 -0.75 4.32 4.95 2h0rB1 LYS 2 HB2 0.16 0.20 0.22 -0.04 1.87 2.42 2h0rB1 LYS 2 HB3 0.44 -0.06 -0.06 -0.04 1.79 2.08 2h0rB1 LYS 2 HG2 0.42 -0.06 -0.05 -0.04 1.46 1.74 2h0rB1 LYS 2 HG3 0.25 -0.02 -0.05 -0.04 1.46 1.60 2h0rB1 LYS 2 HD2 0.07 -0.08 -0.03 -0.04 1.69 1.61 2h0rB1 LYS 2 HD3 0.03 -0.00 0.03 -0.04 1.68 1.69 2h0rB1 LYS 2 HE2 -0.20 -0.09 -0.02 -0.04 2.99 2.65 2h0rB1 LYS 2 HE3 -0.30 0.11 -0.03 -0.04 2.99 2.72 2h0rB1 THR 3 H 0.32 0.62 0.43 -0.55 8.28 9.10 2h0rB1 THR 3 HA 0.16 0.29 1.13 -0.75 4.39 5.22 2h0rB1 THR 3 HB 0.07 -0.03 0.06 -0.04 4.32 4.38 2h0rB1 THR 3 HG23 -0.00 -0.02 -0.35 -0.04 1.22 0.81 2h0rB1 LEU 4 H -0.33 0.52 0.36 -0.55 8.37 8.38 2h0rB1 LEU 4 HA -0.41 0.15 0.92 -0.75 4.35 4.26 2h0rB1 LEU 4 HB2 -2.83 0.03 0.03 -0.04 1.64 -1.17 2h0rB1 LEU 4 HB3 -1.22 0.03 0.22 -0.04 1.64 0.63 2h0rB1 LEU 4 HG -0.51 -0.08 -0.38 -0.04 1.64 0.63 2h0rB1 LEU 4 HD13 -0.47 0.02 -0.15 -0.04 0.93 0.29 2h0rB1 LEU 4 HD23 -0.83 0.01 -0.13 -0.04 0.89 -0.10 2h0rB1 ILE 5 H -0.15 0.98 0.45 -0.55 8.25 8.98 2h0rB1 ILE 5 HA -0.17 0.31 1.14 -0.75 4.18 4.71 2h0rB1 ILE 5 HB -0.06 -0.03 0.14 -0.04 1.89 1.90 2h0rB1 ILE 5 HG12 -0.11 0.03 -0.20 -0.04 1.49 1.17 2h0rB1 ILE 5 HG13 -0.07 0.08 -0.24 -0.04 1.21 0.94 2h0rB1 ILE 5 HG23 -0.10 -0.04 -0.25 -0.04 0.93 0.50 2h0rB1 ILE 5 HD13 -0.03 -0.02 -0.17 -0.04 0.88 0.62 2h0rB1 VAL 6 H -0.17 0.77 0.37 -0.55 8.24 8.67 2h0rB1 VAL 6 HA -0.11 0.17 0.83 -0.75 4.13 4.27 2h0rB1 VAL 6 HB -0.13 -0.05 0.19 -0.04 2.12 2.09 2h0rB1 VAL 6 HG13 -0.08 -0.03 -0.15 -0.04 0.97 0.67 2h0rB1 VAL 6 HG23 -0.19 0.03 -0.11 -0.04 0.95 0.64 2h0rB1 VAL 7 H -0.07 0.79 0.41 -0.55 8.24 8.82 2h0rB1 VAL 7 HA -0.08 0.02 0.73 -0.75 4.13 4.04 2h0rB1 VAL 7 HB -0.06 -0.03 0.09 -0.04 2.12 2.07 2h0rB1 VAL 7 HG13 -0.07 0.01 -0.24 -0.04 0.97 0.62 2h0rB1 VAL 7 HG23 -0.05 0.05 -0.16 -0.04 0.95 0.75 2h0rB1 ASP 8 H -0.06 0.27 0.21 -0.55 8.40 8.27 2h0rB1 ASP 8 HA 0.02 0.15 0.37 -0.75 4.63 4.42 2h0rB1 ASP 8 HB2 -0.21 0.33 -0.16 -0.04 2.71 2.63 2h0rB1 ASP 8 HB3 -0.01 -0.08 0.21 -0.04 2.70 2.79 2h0rB1 MET 9 H -0.03 0.16 -0.22 -0.55 8.47 7.83 2h0rB1 MET 9 HA 0.01 0.16 0.76 -0.75 4.52 4.70 2h0rB1 MET 9 HB2 -0.04 0.01 0.12 -0.04 2.15 2.20 2h0rB1 MET 9 HB3 -0.02 -0.07 0.12 -0.04 2.03 2.01 2h0rB1 MET 9 HG2 -0.04 0.02 -0.17 -0.04 2.63 2.40 2h0rB1 MET 9 HG3 -0.03 0.02 -0.07 -0.04 2.56 2.45 2h0rB1 MET 9 HE3 0.01 0.01 -0.11 -0.04 2.10 1.97 2h0rB1 GLN 10 H 0.14 0.51 -0.09 -0.55 8.47 8.49 2h0rB1 GLN 10 HA -0.09 0.24 0.95 -0.75 4.36 4.70 2h0rB1 GLN 10 HB2 0.05 -0.07 0.03 -0.04 2.15 2.13 2h0rB1 GLN 10 HB3 -0.16 0.15 0.03 -0.04 2.02 2.01 2h0rB1 GLN 10 HG2 -0.01 0.24 -0.31 -0.04 2.40 2.28 2h0rB1 GLN 10 HG3 0.03 -0.16 -0.35 -0.04 2.39 1.87 2h0rB1 GLN 10 HE21 0.12 0.70 0.23 -0.04 6.97 7.99 2h0rB1 GLN 10 HE22 0.12 0.39 0.16 -0.04 7.69 8.32 2h0rB1 ASN 11 H -0.36 0.74 0.16 -0.55 8.53 8.53 2h0rB1 ASN 11 HA -0.36 -0.08 0.37 -0.75 4.76 3.94 2h0rB1 ASN 11 HB2 -1.07 0.17 0.13 -0.04 2.88 2.07 2h0rB1 ASN 11 HB3 -2.14 -0.08 -0.08 -0.04 2.79 0.45 2h0rB1 ASN 11 HD21 -0.54 -0.05 -0.06 -0.04 7.03 6.33 2h0rB1 ASN 11 HD22 -1.46 0.33 -0.04 -0.04 7.74 6.54 2h0rB1 ASP 12 H -0.44 0.61 0.08 -0.55 8.40 8.09 2h0rB1 ASP 12 HA -0.17 -0.08 0.43 -0.75 4.63 4.05 2h0rB1 ASP 12 HB2 -0.49 0.17 0.11 -0.04 2.71 2.45 2h0rB1 ASP 12 HB3 -0.43 0.09 0.02 -0.04 2.70 2.34 2h0rB1 PHE 13 H -0.24 0.22 -0.40 -0.55 8.34 7.35 2h0rB1 PHE 13 HA -0.07 0.46 0.84 -0.75 4.62 5.10 2h0rB1 PHE 13 HB2 -0.09 0.07 0.09 -0.04 3.15 3.19 2h0rB1 PHE 13 HB3 -0.08 -0.05 0.11 -0.04 3.06 3.00 2h0rB1 PHE 13 HD2 -0.15 0.16 0.06 -0.04 7.28 7.32 2h0rB1 PHE 13 HE2 -0.36 -0.02 -0.01 -0.04 7.38 6.95 2h0rB1 PHE 13 HZ -0.19 0.00 -0.05 -0.04 7.32 7.04 2h0rB1 ILE 14 H -0.02 0.34 0.06 -0.55 8.25 8.08 2h0rB1 ILE 14 HA 0.05 0.22 0.98 -0.75 4.18 4.68 2h0rB1 ILE 14 HB -0.02 -0.05 -0.07 -0.04 1.89 1.71 2h0rB1 ILE 14 HG12 0.06 0.06 -0.06 -0.04 1.49 1.51 2h0rB1 ILE 14 HG13 0.01 -0.08 -0.11 -0.04 1.21 0.99 2h0rB1 ILE 14 HG23 0.02 -0.04 -0.31 -0.04 0.93 0.56 2h0rB1 ILE 14 HD13 0.03 0.07 -0.14 -0.04 0.88 0.80 2h0rB1 SER 15 H -0.04 0.33 0.23 -0.55 8.46 8.43 2h0rB1 SER 15 HA 0.09 0.12 0.58 -0.75 4.49 4.52 2h0rB1 SER 15 HB2 0.16 -0.02 0.13 -0.04 3.95 4.19 2h0rB1 SER 15 HB3 0.22 0.10 0.12 -0.04 3.93 4.33 2h0rB1 PRO 16 HA 0.07 0.13 0.53 -0.51 4.44 4.66 2h0rB1 PRO 16 HB2 0.06 0.01 0.03 -0.04 2.28 2.33 2h0rB1 PRO 16 HB3 0.05 0.06 0.12 -0.04 2.02 2.20 2h0rB1 PRO 16 HG2 0.05 0.03 0.11 -0.04 2.03 2.18 2h0rB1 PRO 16 HG3 0.05 0.04 0.12 -0.04 2.03 2.20 2h0rB1 PRO 16 HD2 0.10 0.02 0.26 -0.04 3.68 4.02 2h0rB1 PRO 16 HD3 0.07 0.21 0.28 -0.04 3.65 4.17 2h0rB1 LEU 17 H 0.19 -0.01 -0.29 -0.55 8.37 7.71 2h0rB1 LEU 17 HA 0.06 0.16 0.38 -0.75 4.35 4.20 2h0rB1 LEU 17 HB2 0.16 -0.08 0.00 -0.04 1.64 1.67 2h0rB1 LEU 17 HB3 -0.17 0.00 0.04 -0.04 1.64 1.47 2h0rB1 LEU 17 HG 0.01 -0.03 -0.05 -0.04 1.64 1.53 2h0rB1 LEU 17 HD13 -0.10 -0.01 -0.00 -0.04 0.93 0.78 2h0rB1 LEU 17 HD23 -0.08 0.02 -0.01 -0.04 0.89 0.78 2h0rB1 GLY 18 H 0.24 0.25 -0.57 -0.55 8.43 7.80 2h0rB1 GLY 18 HA2 0.38 -0.10 0.40 -0.51 4.01 4.17 2h0rB1 GLY 18 HA3 0.07 0.12 0.25 -0.51 4.01 3.95 2h0rB1 SER 19 H 0.03 -0.04 0.20 -0.55 8.46 8.10 2h0rB1 SER 19 HA 0.05 0.20 0.49 -0.75 4.49 4.48 2h0rB1 SER 19 HB2 0.01 0.01 0.18 -0.04 3.95 4.11 2h0rB1 SER 19 HB3 0.02 -0.08 0.13 -0.04 3.93 3.96 2h0rB1 LEU 20 H -0.03 0.36 -0.18 -0.55 8.37 7.98 2h0rB1 LEU 20 HA 0.11 0.13 0.59 -0.75 4.35 4.43 2h0rB1 LEU 20 HB2 -0.06 -0.02 -0.30 -0.04 1.64 1.22 2h0rB1 LEU 20 HB3 -0.12 -0.05 0.03 -0.04 1.64 1.46 2h0rB1 LEU 20 HG 0.05 -0.05 0.04 -0.04 1.64 1.64 2h0rB1 LEU 20 HD13 0.29 0.02 0.06 -0.04 0.93 1.26 2h0rB1 LEU 20 HD23 -0.46 -0.01 -0.06 -0.04 0.89 0.32 2h0rB1 THR 21 H 0.07 0.18 -0.17 -0.55 8.28 7.82 2h0rB1 THR 21 HA 0.07 0.04 0.07 -0.75 4.39 3.82 2h0rB1 THR 21 HB 0.06 -0.08 -0.02 -0.04 4.32 4.24 2h0rB1 THR 21 HG23 0.06 -0.01 -0.38 -0.04 1.22 0.85 2h0rB1 VAL 22 H 0.10 0.74 0.40 -0.55 8.24 8.93 2h0rB1 VAL 22 HA 0.05 0.11 0.79 -0.75 4.13 4.33 2h0rB1 VAL 22 HB 0.04 0.02 0.19 -0.04 2.12 2.33 2h0rB1 VAL 22 HG13 0.01 0.04 -0.30 -0.04 0.97 0.68 2h0rB1 VAL 22 HG23 0.00 -0.03 0.09 -0.04 0.95 0.97 2h0rB1 PRO 23 HA 0.03 -0.01 0.39 -0.51 4.44 4.33 2h0rB1 PRO 23 HB2 0.02 0.04 -0.01 -0.04 2.28 2.30 2h0rB1 PRO 23 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 2h0rB1 PRO 23 HG2 0.03 0.05 0.06 -0.04 2.03 2.13 2h0rB1 PRO 23 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 2h0rB1 PRO 23 HD2 0.03 0.21 0.22 -0.04 3.68 4.11 2h0rB1 PRO 23 HD3 0.05 0.25 0.31 -0.04 3.65 4.21 2h0rB1 LYS 24 H 0.02 0.12 0.18 -0.55 8.42 8.18 2h0rB1 LYS 24 HA 0.01 -0.04 0.37 -0.75 4.32 3.91 2h0rB1 LYS 24 HB2 0.01 0.24 -0.01 -0.04 1.87 2.06 2h0rB1 LYS 24 HB3 0.00 -0.04 0.24 -0.04 1.79 1.95 2h0rB1 LYS 24 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 2h0rB1 LYS 24 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 2h0rB1 LYS 24 HD2 0.01 -0.04 -0.10 -0.04 1.69 1.52 2h0rB1 LYS 24 HD3 0.01 0.12 -0.26 -0.04 1.68 1.51 2h0rB1 LYS 24 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2h0rB1 LYS 24 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2h0rB1 GLY 25 H 0.03 0.43 -0.41 -0.55 8.43 7.94 2h0rB1 GLY 25 HA2 0.02 0.06 0.27 -0.51 4.01 3.84 2h0rB1 GLY 25 HA3 0.03 0.18 0.33 -0.51 4.01 4.04 2h0rB1 GLU 26 H 0.02 0.14 -0.16 -0.55 8.60 8.06 2h0rB1 GLU 26 HA 0.02 0.01 0.37 -0.75 4.29 3.93 2h0rB1 GLU 26 HB2 0.02 0.00 0.04 -0.04 2.09 2.11 2h0rB1 GLU 26 HB3 0.02 -0.00 -0.01 -0.04 1.99 1.96 2h0rB1 GLU 26 HG2 0.03 -0.08 0.00 -0.04 2.34 2.25 2h0rB1 GLU 26 HG3 0.04 0.24 0.06 -0.04 2.34 2.63 2h0rB1 GLU 27 H 0.01 0.33 -0.40 -0.55 8.60 7.99 2h0rB1 GLU 27 HA 0.00 0.00 0.40 -0.75 4.29 3.94 2h0rB1 GLU 27 HB2 -0.01 0.23 0.11 -0.04 2.09 2.38 2h0rB1 GLU 27 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 2h0rB1 GLU 27 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 2h0rB1 GLU 27 HG3 0.01 -0.12 0.07 -0.04 2.34 2.26 2h0rB1 LEU 28 H 0.01 0.42 -0.49 -0.55 8.37 7.76 2h0rB1 LEU 28 HA 0.02 0.11 0.37 -0.75 4.35 4.09 2h0rB1 LEU 28 HB2 0.02 0.14 0.06 -0.04 1.64 1.82 2h0rB1 LEU 28 HB3 0.05 -0.10 -0.04 -0.04 1.64 1.51 2h0rB1 LEU 28 HG 0.01 0.08 -0.07 -0.04 1.64 1.61 2h0rB1 LEU 28 HD13 0.02 -0.02 -0.27 -0.04 0.93 0.61 2h0rB1 LEU 28 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.78 2h0rB1 ILE 29 H 0.02 0.32 -0.15 -0.55 8.25 7.89 2h0rB1 ILE 29 HA 0.02 -0.01 0.20 -0.75 4.18 3.63 2h0rB1 ILE 29 HB 0.02 0.08 0.10 -0.04 1.89 2.04 2h0rB1 ILE 29 HG12 0.00 -0.07 0.00 -0.04 1.49 1.38 2h0rB1 ILE 29 HG13 0.01 0.08 0.11 -0.04 1.21 1.38 2h0rB1 ILE 29 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.75 2h0rB1 ILE 29 HD13 0.02 -0.01 0.01 -0.04 0.88 0.86 2h0rB1 ASN 30 H 0.02 0.22 -0.16 -0.55 8.53 8.07 2h0rB1 ASN 30 HA 0.03 0.04 0.47 -0.75 4.76 4.55 2h0rB1 ASN 30 HB2 0.02 0.09 0.09 -0.04 2.88 3.04 2h0rB1 ASN 30 HB3 0.03 0.01 -0.02 -0.04 2.79 2.77 2h0rB1 ASN 30 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 2h0rB1 ASN 30 HD22 0.02 0.04 0.00 -0.04 7.74 7.76 2h0rB1 PRO 31 HA 0.15 0.03 0.47 -0.51 4.44 4.58 2h0rB1 PRO 31 HB2 0.14 0.04 0.16 -0.04 2.28 2.58 2h0rB1 PRO 31 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 2h0rB1 PRO 31 HG2 -0.03 0.17 0.13 -0.04 2.03 2.27 2h0rB1 PRO 31 HG3 -0.00 -0.04 0.09 -0.04 2.03 2.04 2h0rB1 PRO 31 HD2 0.04 0.05 -0.30 -0.04 3.68 3.43 2h0rB1 PRO 31 HD3 0.02 0.00 0.11 -0.04 3.65 3.75 2h0rB1 ILE 32 H 0.15 0.74 -0.01 -0.55 8.25 8.59 2h0rB1 ILE 32 HA 0.06 0.00 0.30 -0.75 4.18 3.79 2h0rB1 ILE 32 HB 0.04 0.07 0.02 -0.04 1.89 1.98 2h0rB1 ILE 32 HG12 0.10 -0.02 0.05 -0.04 1.49 1.58 2h0rB1 ILE 32 HG13 0.20 0.05 0.09 -0.04 1.21 1.52 2h0rB1 ILE 32 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.65 2h0rB1 ILE 32 HD13 0.04 0.01 -0.05 -0.04 0.88 0.84 2h0rB1 SER 33 H 0.04 0.50 -0.32 -0.55 8.46 8.13 2h0rB1 SER 33 HA -0.01 -0.03 0.29 -0.75 4.49 3.99 2h0rB1 SER 33 HB2 0.01 -0.01 0.08 -0.04 3.95 3.98 2h0rB1 SER 33 HB3 0.02 0.08 0.18 -0.04 3.93 4.17 2h0rB1 ASP 34 H 0.06 0.70 -0.07 -0.55 8.40 8.54 2h0rB1 ASP 34 HA 0.04 0.00 0.56 -0.75 4.63 4.48 2h0rB1 ASP 34 HB2 0.10 0.15 0.22 -0.04 2.71 3.14 2h0rB1 ASP 34 HB3 0.07 -0.08 -0.01 -0.04 2.70 2.64 2h0rB1 LEU 35 H 0.06 0.69 -0.02 -0.55 8.37 8.56 2h0rB1 LEU 35 HA 0.08 -0.04 0.30 -0.75 4.35 3.93 2h0rB1 LEU 35 HB2 -0.24 -0.03 0.03 -0.04 1.64 1.37 2h0rB1 LEU 35 HB3 -0.14 0.10 0.14 -0.04 1.64 1.70 2h0rB1 LEU 35 HG 0.05 0.03 -0.19 -0.04 1.64 1.49 2h0rB1 LEU 35 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 2h0rB1 LEU 35 HD23 -0.72 -0.02 -0.08 -0.04 0.89 0.03 2h0rB1 MET 36 H -0.01 0.56 -0.27 -0.55 8.47 8.21 2h0rB1 MET 36 HA -0.12 0.00 0.35 -0.75 4.52 4.00 2h0rB1 MET 36 HB2 -0.03 0.14 0.07 -0.04 2.15 2.29 2h0rB1 MET 36 HB3 -0.07 -0.03 -0.04 -0.04 2.03 1.85 2h0rB1 MET 36 HG2 -0.22 -0.05 -0.04 -0.04 2.63 2.28 2h0rB1 MET 36 HG3 -0.13 0.09 -0.02 -0.04 2.56 2.45 2h0rB1 MET 36 HE3 -0.10 0.00 -0.09 -0.04 2.10 1.87 2h0rB1 GLN 37 H 0.06 0.37 -0.33 -0.55 8.47 8.02 2h0rB1 GLN 37 HA 0.08 0.15 0.66 -0.75 4.36 4.49 2h0rB1 GLN 37 HB2 0.03 0.10 0.14 -0.04 2.15 2.39 2h0rB1 GLN 37 HB3 0.03 -0.11 0.10 -0.04 2.02 2.00 2h0rB1 GLN 37 HG2 0.02 -0.04 0.03 -0.04 2.40 2.37 2h0rB1 GLN 37 HG3 0.02 0.01 -0.11 -0.04 2.39 2.26 2h0rB1 GLN 37 HE21 0.01 -0.17 -0.05 -0.04 6.97 6.72 2h0rB1 GLN 37 HE22 0.01 0.46 0.16 -0.04 7.69 8.28 2h0rB1 ASP 38 H 0.14 0.37 -0.32 -0.55 8.40 8.04 2h0rB1 ASP 38 HA 0.01 -0.05 0.46 -0.75 4.63 4.30 2h0rB1 ASP 38 HB2 0.04 0.04 -0.00 -0.04 2.71 2.75 2h0rB1 ASP 38 HB3 0.06 0.17 0.16 -0.04 2.70 3.04 2h0rB1 ALA 39 H -0.02 0.18 0.28 -0.55 8.40 8.30 2h0rB1 ALA 39 HA -0.05 0.14 0.41 -0.75 4.34 4.09 2h0rB1 ALA 39 HB3 -0.02 0.02 0.13 -0.04 1.41 1.49 2h0rB1 ASP 40 H -0.09 0.05 -0.21 -0.55 8.40 7.61 2h0rB1 ASP 40 HA -0.12 0.10 0.40 -0.75 4.63 4.26 2h0rB1 ASP 40 HB2 -0.09 -0.02 -0.02 -0.04 2.71 2.53 2h0rB1 ASP 40 HB3 -0.11 0.04 0.04 -0.04 2.70 2.63 2h0rB1 ARG 41 H -0.35 0.39 -0.63 -0.55 8.46 7.31 2h0rB1 ARG 41 HA -0.59 0.13 0.63 -0.75 4.34 3.76 2h0rB1 ARG 41 HB2 -1.27 0.22 0.04 -0.04 1.90 0.85 2h0rB1 ARG 41 HB3 -2.48 -0.04 -0.01 -0.04 1.80 -0.78 2h0rB1 ARG 41 HG2 -0.31 -0.15 -0.16 -0.04 1.67 1.02 2h0rB1 ARG 41 HG3 -0.18 0.08 0.01 -0.04 1.67 1.54 2h0rB1 ARG 41 HD2 -0.63 -0.01 -0.04 -0.04 3.22 2.49 2h0rB1 ARG 41 HD3 -0.43 0.04 -0.08 -0.04 3.22 2.70 2h0rB1 ASP 42 H -0.32 0.34 -0.12 -0.55 8.40 7.75 2h0rB1 ASP 42 HA -0.13 0.07 0.28 -0.75 4.63 4.09 2h0rB1 ASP 42 HB2 -0.22 0.07 -0.38 -0.04 2.71 2.14 2h0rB1 ASP 42 HB3 -0.10 -0.04 0.26 -0.04 2.70 2.78 2h0rB1 TRP 43 H -0.37 0.05 -0.26 -0.55 7.97 6.84 2h0rB1 TRP 43 HA -0.01 0.04 0.44 -0.75 4.62 4.34 2h0rB1 TRP 43 HB2 -0.03 0.02 0.00 -0.04 3.23 3.17 2h0rB1 TRP 43 HB3 -0.03 0.03 -0.14 -0.04 3.23 3.05 2h0rB1 TRP 43 HD1 -0.07 0.17 -0.03 -0.04 7.22 7.25 2h0rB1 TRP 43 HE1 -0.13 0.40 0.05 -0.04 10.20 10.48 2h0rB1 TRP 43 HE3 -0.05 0.06 -0.25 -0.04 7.59 7.30 2h0rB1 TRP 43 HZ2 -0.28 -0.05 -0.08 -0.04 7.44 6.99 2h0rB1 TRP 43 HZ3 -0.40 -0.02 -0.21 -0.04 7.13 6.46 2h0rB1 TRP 43 HH2 -0.85 -0.06 -0.10 -0.04 7.19 6.14 2h0rB1 HIS 44 H 0.36 0.62 0.44 -0.55 8.41 9.29 2h0rB1 HIS 44 HA 0.10 0.07 0.78 -0.75 4.63 4.82 2h0rB1 HIS 44 HB2 0.10 -0.07 0.18 -0.04 3.26 3.43 2h0rB1 HIS 44 HB3 0.13 0.10 0.15 -0.04 3.20 3.54 2h0rB1 HIS 44 HD2 0.06 -0.03 0.12 -0.04 6.97 7.08 2h0rB1 HIS 44 HE1 0.20 -0.04 0.00 -0.04 7.75 7.87 2h0rB1 ARG 45 H 0.15 0.35 0.31 -0.55 8.46 8.72 2h0rB1 ARG 45 HA -0.09 0.17 0.61 -0.75 4.34 4.27 2h0rB1 ARG 45 HB2 -0.01 -0.03 -0.03 -0.04 1.90 1.79 2h0rB1 ARG 45 HB3 0.01 0.00 -0.03 -0.04 1.80 1.74 2h0rB1 ARG 45 HG2 -0.49 0.08 -0.28 -0.04 1.67 0.94 2h0rB1 ARG 45 HG3 -0.53 -0.05 -0.04 -0.04 1.67 1.01 2h0rB1 ARG 45 HD2 -0.16 -0.07 0.13 -0.04 3.22 3.08 2h0rB1 ARG 45 HD3 -0.24 0.16 0.29 -0.04 3.22 3.39 2h0rB1 ILE 46 H -0.08 0.25 0.20 -0.55 8.25 8.07 2h0rB1 ILE 46 HA -0.25 0.22 0.97 -0.75 4.18 4.37 2h0rB1 ILE 46 HB -0.14 -0.02 0.07 -0.04 1.89 1.77 2h0rB1 ILE 46 HG12 -0.53 -0.02 0.03 -0.04 1.49 0.92 2h0rB1 ILE 46 HG13 -0.14 -0.05 -0.38 -0.04 1.21 0.60 2h0rB1 ILE 46 HG23 -0.24 -0.02 -0.11 -0.04 0.93 0.52 2h0rB1 ILE 46 HD13 -0.09 0.05 -0.01 -0.04 0.88 0.79 2h0rB1 VAL 47 H -0.19 0.77 0.40 -0.55 8.24 8.66 2h0rB1 VAL 47 HA -0.20 0.28 0.82 -0.75 4.13 4.28 2h0rB1 VAL 47 HB -0.16 -0.07 0.01 -0.04 2.12 1.87 2h0rB1 VAL 47 HG13 -0.27 -0.02 -0.23 -0.04 0.97 0.42 2h0rB1 VAL 47 HG23 -0.09 0.00 -0.28 -0.04 0.95 0.55 2h0rB1 VAL 48 H -0.19 0.68 0.28 -0.55 8.24 8.46 2h0rB1 VAL 48 HA -0.15 0.23 1.13 -0.75 4.13 4.60 2h0rB1 VAL 48 HB -0.12 -0.04 0.08 -0.04 2.12 2.00 2h0rB1 VAL 48 HG13 -0.13 -0.00 -0.13 -0.04 0.97 0.67 2h0rB1 VAL 48 HG23 -0.15 0.03 -0.08 -0.04 0.95 0.71 2h0rB1 THR 49 H -0.12 0.54 0.44 -0.55 8.28 8.60 2h0rB1 THR 49 HA -0.16 0.33 1.09 -0.75 4.39 4.90 2h0rB1 THR 49 HB -0.11 0.03 0.08 -0.04 4.32 4.28 2h0rB1 THR 49 HG23 -0.13 0.04 -0.15 -0.04 1.22 0.93 2h0rB1 ARG 50 H -0.12 0.55 0.38 -0.55 8.46 8.71 2h0rB1 ARG 50 HA 0.00 0.03 0.80 -0.75 4.34 4.42 2h0rB1 ARG 50 HB2 -0.15 -0.06 0.00 -0.04 1.90 1.66 2h0rB1 ARG 50 HB3 0.14 0.21 -0.08 -0.04 1.80 2.03 2h0rB1 ARG 50 HG2 -0.04 0.00 -0.06 -0.04 1.67 1.53 2h0rB1 ARG 50 HG3 -0.16 -0.03 -0.44 -0.04 1.67 0.99 2h0rB1 ARG 50 HD2 0.05 0.20 -0.01 -0.04 3.22 3.41 2h0rB1 ARG 50 HD3 -0.16 -0.07 -0.06 -0.04 3.22 2.89 2h0rB1 ASP 51 H 0.09 0.08 0.12 -0.55 8.40 8.14 2h0rB1 ASP 51 HA -0.13 0.12 0.62 -0.75 4.63 4.48 2h0rB1 ASP 51 HB2 0.25 -0.07 0.15 -0.04 2.71 3.00 2h0rB1 ASP 51 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 2h0rB1 TRP 52 H -0.19 0.54 0.13 -0.55 7.97 7.90 2h0rB1 TRP 52 HA -0.14 0.15 0.76 -0.75 4.62 4.64 2h0rB1 TRP 52 HB2 -0.11 0.02 -0.31 -0.04 3.23 2.79 2h0rB1 TRP 52 HB3 -0.05 -0.04 0.04 -0.04 3.23 3.14 2h0rB1 TRP 52 HD1 0.34 -0.03 -0.03 -0.04 7.22 7.46 2h0rB1 TRP 52 HE1 0.11 0.01 -0.04 -0.04 10.20 10.24 2h0rB1 TRP 52 HE3 -0.08 0.18 -0.06 -0.04 7.59 7.59 2h0rB1 TRP 52 HZ2 0.01 0.05 -0.03 -0.04 7.44 7.43 2h0rB1 TRP 52 HZ3 -0.07 0.07 -0.15 -0.04 7.13 6.94 2h0rB1 TRP 52 HH2 -0.02 0.02 -0.02 -0.04 7.19 7.13 2h0rB1 HIS 53 H -0.26 0.67 0.14 -0.55 8.41 8.42 2h0rB1 HIS 53 HA -0.28 0.36 0.44 -0.75 4.63 4.40 2h0rB1 HIS 53 HB2 -0.04 -0.00 -0.11 -0.04 3.26 3.07 2h0rB1 HIS 53 HB3 -0.38 0.10 0.02 -0.04 3.20 2.89 2h0rB1 HIS 53 HD2 -0.30 0.23 -0.07 -0.04 6.97 6.78 2h0rB1 HIS 53 HE1 -0.22 -0.11 0.03 -0.04 7.75 7.41 2h0rB1 PRO 54 HA -0.15 0.11 0.82 -0.51 4.44 4.70 2h0rB1 PRO 54 HB2 -0.11 -0.12 0.05 -0.04 2.28 2.05 2h0rB1 PRO 54 HB3 -0.22 0.10 0.16 -0.04 2.02 2.01 2h0rB1 PRO 54 HG2 -0.07 -0.08 -0.05 -0.04 2.03 1.78 2h0rB1 PRO 54 HG3 -0.15 0.06 0.05 -0.04 2.03 1.95 2h0rB1 PRO 54 HD2 -0.06 0.10 0.20 -0.04 3.68 3.87 2h0rB1 PRO 54 HD3 -0.20 0.43 0.22 -0.04 3.65 4.06 2h0rB1 SER 55 H -0.04 0.17 0.14 -0.55 8.46 8.19 2h0rB1 SER 55 HA 0.19 0.07 0.30 -0.75 4.49 4.30 2h0rB1 SER 55 HB2 0.03 0.01 0.09 -0.04 3.95 4.04 2h0rB1 SER 55 HB3 -0.01 0.01 0.12 -0.04 3.93 4.01 2h0rB1 ARG 56 H -0.04 0.00 -0.31 -0.55 8.46 7.57 2h0rB1 ARG 56 HA -0.02 0.21 0.65 -0.75 4.34 4.42 2h0rB1 ARG 56 HB2 -0.05 -0.09 0.06 -0.04 1.90 1.77 2h0rB1 ARG 56 HB3 -0.08 0.02 0.08 -0.04 1.80 1.78 2h0rB1 ARG 56 HG2 -0.06 0.04 0.05 -0.04 1.67 1.66 2h0rB1 ARG 56 HG3 -0.04 0.05 -0.00 -0.04 1.67 1.65 2h0rB1 ARG 56 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.07 2h0rB1 ARG 56 HD3 -0.04 0.01 0.00 -0.04 3.22 3.15 2h0rB1 HIS 57 H -0.18 0.32 -0.51 -0.55 8.41 7.50 2h0rB1 HIS 57 HA -0.28 0.09 0.33 -0.75 4.63 4.02 2h0rB1 HIS 57 HB2 -0.54 0.19 0.13 -0.04 3.26 3.01 2h0rB1 HIS 57 HB3 -1.67 -0.10 0.02 -0.04 3.20 1.41 2h0rB1 HIS 57 HD2 -0.13 0.01 -0.17 -0.04 6.97 6.63 2h0rB1 HIS 57 HE1 -0.12 -0.14 -0.10 -0.04 7.75 7.34 2h0rB1 ILE 58 H -1.04 0.39 0.26 -0.55 8.25 7.31 2h0rB1 ILE 58 HA -0.19 0.19 0.19 -0.75 4.18 3.62 2h0rB1 ILE 58 HB -0.17 0.15 0.17 -0.04 1.89 2.00 2h0rB1 ILE 58 HG12 0.31 -0.01 0.07 -0.04 1.49 1.82 2h0rB1 ILE 58 HG13 0.03 0.05 0.04 -0.04 1.21 1.29 2h0rB1 ILE 58 HG23 -0.09 -0.00 -0.34 -0.04 0.93 0.46 2h0rB1 ILE 58 HD13 0.32 -0.02 -0.01 -0.04 0.88 1.12 2h0rB1 SER 59 H -0.29 0.03 -0.48 -0.55 8.46 7.17 2h0rB1 SER 59 HA 0.22 0.20 0.48 -0.75 4.49 4.64 2h0rB1 SER 59 HB2 0.54 0.03 0.09 -0.04 3.95 4.57 2h0rB1 SER 59 HB3 0.29 -0.07 -0.06 -0.04 3.93 4.05 2h0rB1 PHE 60 H -0.09 0.42 -0.31 -0.55 8.34 7.82 2h0rB1 PHE 60 HA 0.12 0.20 0.61 -0.75 4.62 4.80 2h0rB1 PHE 60 HB2 -0.02 0.15 0.06 -0.04 3.15 3.30 2h0rB1 PHE 60 HB3 0.01 -0.13 -0.04 -0.04 3.06 2.85 2h0rB1 PHE 60 HD2 -0.00 0.13 -0.18 -0.04 7.28 7.18 2h0rB1 PHE 60 HE2 -0.53 0.04 -0.05 -0.04 7.38 6.79 2h0rB1 PHE 60 HZ -0.21 0.15 -0.09 -0.04 7.32 7.13 2h0rB1 ALA 61 H 0.13 0.47 0.09 -0.55 8.40 8.54 2h0rB1 ALA 61 HA 0.06 0.11 0.14 -0.75 4.34 3.91 2h0rB1 ALA 61 HB3 -0.02 0.01 -0.45 -0.04 1.41 0.90 2h0rB1 LYS 62 H 0.11 0.01 -0.54 -0.55 8.42 7.44 2h0rB1 LYS 62 HA 0.02 0.11 0.43 -0.75 4.32 4.13 2h0rB1 LYS 62 HB2 0.00 -0.02 0.09 -0.04 1.87 1.90 2h0rB1 LYS 62 HB3 0.04 -0.08 0.04 -0.04 1.79 1.74 2h0rB1 LYS 62 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.36 2h0rB1 LYS 62 HG3 0.04 0.10 -0.33 -0.04 1.46 1.23 2h0rB1 LYS 62 HD2 0.00 0.00 0.00 -0.04 1.69 1.65 2h0rB1 LYS 62 HD3 0.00 0.02 0.09 -0.04 1.68 1.75 2h0rB1 LYS 62 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 2h0rB1 LYS 62 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 2h0rB1 ASN 63 H 0.05 0.57 -0.53 -0.55 8.53 8.07 2h0rB1 ASN 63 HA -0.09 0.10 0.72 -0.75 4.76 4.73 2h0rB1 ASN 63 HB2 -0.20 0.19 0.00 -0.04 2.88 2.84 2h0rB1 ASN 63 HB3 -0.26 -0.05 0.09 -0.04 2.79 2.53 2h0rB1 ASN 63 HD21 0.10 0.12 0.03 -0.04 7.03 7.24 2h0rB1 ASN 63 HD22 -0.12 0.64 -0.38 -0.04 7.74 7.84 2h0rB1 HIS 64 H 0.01 0.39 -0.49 -0.55 8.41 7.77 2h0rB1 HIS 64 HA -0.03 0.04 0.77 -0.75 4.63 4.65 2h0rB1 HIS 64 HB2 -0.11 0.04 -0.05 -0.04 3.26 3.10 2h0rB1 HIS 64 HB3 -0.08 0.06 -0.12 -0.04 3.20 3.02 2h0rB1 HIS 64 HD2 -0.21 0.01 -0.44 -0.04 6.97 6.28 2h0rB1 HIS 64 HE1 -0.08 -0.09 -0.01 -0.04 7.75 7.52 2h0rB1 LYS 65 H 0.05 0.10 0.07 -0.55 8.42 8.08 2h0rB1 LYS 65 HA 0.03 0.02 0.52 -0.75 4.32 4.14 2h0rB1 LYS 65 HB2 0.04 0.00 0.13 -0.04 1.87 2.01 2h0rB1 LYS 65 HB3 0.04 0.03 -0.04 -0.04 1.79 1.78 2h0rB1 LYS 65 HG2 0.02 0.00 0.03 -0.04 1.46 1.47 2h0rB1 LYS 65 HG3 0.02 -0.03 0.07 -0.04 1.46 1.48 2h0rB1 LYS 65 HD2 0.01 0.00 -0.02 -0.04 1.69 1.65 2h0rB1 LYS 65 HD3 0.01 0.01 0.00 -0.04 1.68 1.65 2h0rB1 LYS 65 HE2 0.01 -0.00 0.05 -0.04 2.99 3.01 2h0rB1 LYS 65 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 2h0rB1 ASP 66 H 0.03 0.09 0.17 -0.55 8.40 8.13 2h0rB1 ASP 66 HA 0.02 -0.03 0.31 -0.75 4.63 4.18 2h0rB1 ASP 66 HB2 0.04 0.14 -0.22 -0.04 2.71 2.62 2h0rB1 ASP 66 HB3 0.02 -0.01 0.19 -0.04 2.70 2.87 2h0rB1 LYS 67 H 0.03 0.31 -0.21 -0.55 8.42 8.00 2h0rB1 LYS 67 HA -0.00 0.01 0.67 -0.75 4.32 4.25 2h0rB1 LYS 67 HB2 0.02 0.15 -0.10 -0.04 1.87 1.90 2h0rB1 LYS 67 HB3 -0.07 -0.05 -0.10 -0.04 1.79 1.53 2h0rB1 LYS 67 HG2 0.04 0.13 -0.62 -0.04 1.46 0.96 2h0rB1 LYS 67 HG3 -0.06 -0.06 -0.17 -0.04 1.46 1.12 2h0rB1 LYS 67 HD2 -0.02 0.01 -0.10 -0.04 1.69 1.54 2h0rB1 LYS 67 HD3 0.00 -0.04 0.15 -0.04 1.68 1.75 2h0rB1 LYS 67 HE2 0.05 0.01 0.02 -0.04 2.99 3.03 2h0rB1 LYS 67 HE3 0.19 -0.10 0.02 -0.04 2.99 3.05 2h0rB1 GLU 68 H -0.01 0.13 0.11 -0.55 8.60 8.28 2h0rB1 GLU 68 HA -0.00 0.21 0.79 -0.75 4.29 4.54 2h0rB1 GLU 68 HB2 0.02 0.02 0.02 -0.04 2.09 2.11 2h0rB1 GLU 68 HB3 0.02 0.03 0.12 -0.04 1.99 2.11 2h0rB1 GLU 68 HG2 0.01 -0.06 -0.18 -0.04 2.34 2.08 2h0rB1 GLU 68 HG3 0.02 -0.00 -0.04 -0.04 2.34 2.27 2h0rB1 PRO 69 HA -0.20 0.07 0.21 -0.51 4.44 4.00 2h0rB1 PRO 69 HB2 -0.06 0.04 0.04 -0.04 2.28 2.26 2h0rB1 PRO 69 HB3 -0.34 0.02 0.01 -0.04 2.02 1.67 2h0rB1 PRO 69 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 2h0rB1 PRO 69 HG3 -0.04 -0.00 -0.05 -0.04 2.03 1.90 2h0rB1 PRO 69 HD2 0.03 0.11 0.15 -0.04 3.68 3.93 2h0rB1 PRO 69 HD3 -0.00 0.14 0.15 -0.04 3.65 3.89 2h0rB1 TYR 70 H -0.53 0.70 0.32 -0.55 8.29 8.23 2h0rB1 TYR 70 HA -0.29 0.02 0.41 -0.75 4.56 3.95 2h0rB1 TYR 70 HB2 -0.04 0.16 0.02 -0.04 3.06 3.16 2h0rB1 TYR 70 HB3 -0.07 -0.07 0.15 -0.04 2.98 2.95 2h0rB1 TYR 70 HD2 -0.06 0.05 -0.11 -0.04 7.15 6.98 2h0rB1 TYR 70 HE2 0.24 -0.01 0.01 -0.04 6.85 7.05 2h0rB1 SER 71 H -0.07 0.41 -0.77 -0.55 8.46 7.49 2h0rB1 SER 71 HA -0.01 0.07 0.70 -0.75 4.49 4.49 2h0rB1 SER 71 HB2 -0.01 -0.06 0.18 -0.04 3.95 4.02 2h0rB1 SER 71 HB3 -0.00 -0.00 0.07 -0.04 3.93 3.95 2h0rB1 THR 72 H -0.03 0.08 0.21 -0.55 8.28 8.00 2h0rB1 THR 72 HA -0.06 0.19 0.42 -0.75 4.39 4.19 2h0rB1 THR 72 HB -0.02 -0.03 0.16 -0.04 4.32 4.38 2h0rB1 THR 72 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 2h0rB1 TYR 73 H -0.04 0.50 0.28 -0.55 8.29 8.48 2h0rB1 TYR 73 HA -0.20 0.14 0.83 -0.75 4.56 4.57 2h0rB1 TYR 73 HB2 -0.32 0.09 -0.53 -0.04 3.06 2.26 2h0rB1 TYR 73 HB3 -0.47 -0.11 -0.27 -0.04 2.98 2.10 2h0rB1 TYR 73 HD2 -0.84 -0.02 -0.19 -0.04 7.15 6.06 2h0rB1 TYR 73 HE2 -0.21 -0.04 -0.08 -0.04 6.85 6.47 2h0rB1 THR 74 H -0.82 0.22 0.10 -0.55 8.28 7.23 2h0rB1 THR 74 HA -0.28 0.17 0.94 -0.75 4.39 4.46 2h0rB1 THR 74 HB -0.42 -0.00 0.15 -0.04 4.32 4.00 2h0rB1 THR 74 HG23 -0.37 0.00 -0.19 -0.04 1.22 0.62 2h0rB1 TYR 75 H -0.05 0.79 0.33 -0.55 8.29 8.81 2h0rB1 TYR 75 HA 0.08 0.12 0.64 -0.75 4.56 4.64 2h0rB1 TYR 75 HB2 0.06 0.03 0.12 -0.04 3.06 3.23 2h0rB1 TYR 75 HB3 0.54 -0.01 -0.07 -0.04 2.98 3.39 2h0rB1 TYR 75 HD2 0.18 0.07 -0.12 -0.04 7.15 7.24 2h0rB1 TYR 75 HE2 0.12 0.01 -0.15 -0.04 6.85 6.79 2h0rB1 HIS 76 H 0.42 0.20 0.15 -0.55 8.41 8.63 2h0rB1 HIS 76 HA 0.16 0.20 0.93 -0.75 4.63 5.16 2h0rB1 HIS 76 HB2 0.08 -0.05 0.13 -0.04 3.26 3.38 2h0rB1 HIS 76 HB3 0.01 0.12 -0.05 -0.04 3.20 3.23 2h0rB1 HIS 76 HD2 -0.00 0.00 -0.01 -0.04 6.97 6.92 2h0rB1 HIS 76 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.61 2h0rB1 SER 77 H -0.15 0.62 0.14 -0.55 8.46 8.52 2h0rB1 SER 77 HA -2.18 -0.07 0.27 -0.75 4.49 1.75 2h0rB1 SER 77 HB2 -0.63 -0.04 -0.06 -0.04 3.95 3.17 2h0rB1 SER 77 HB3 -0.23 0.12 -0.03 -0.04 3.93 3.75 2h0rB1 PRO 78 HA -0.10 0.15 0.40 -0.51 4.44 4.37 2h0rB1 PRO 78 HB2 -0.04 -0.03 -0.00 -0.04 2.28 2.16 2h0rB1 PRO 78 HB3 -0.05 0.10 0.12 -0.04 2.02 2.15 2h0rB1 PRO 78 HG2 -0.01 -0.04 0.02 -0.04 2.03 1.96 2h0rB1 PRO 78 HG3 -0.12 -0.05 0.03 -0.04 2.03 1.85 2h0rB1 PRO 78 HD2 -1.46 -0.01 0.17 -0.04 3.68 2.34 2h0rB1 PRO 78 HD3 -1.03 0.17 0.15 -0.04 3.65 2.91 2h0rB1 ARG 79 H -0.09 -0.02 -0.24 -0.55 8.46 7.55 2h0rB1 ARG 79 HA -0.20 0.05 0.48 -0.75 4.34 3.91 2h0rB1 ARG 79 HB2 -0.70 -0.06 0.05 -0.04 1.90 1.15 2h0rB1 ARG 79 HB3 -0.14 -0.04 0.00 -0.04 1.80 1.58 2h0rB1 ARG 79 HG2 -0.20 -0.04 -0.14 -0.04 1.67 1.26 2h0rB1 ARG 79 HG3 -0.21 0.18 -0.13 -0.04 1.67 1.47 2h0rB1 ARG 79 HD2 -0.33 0.03 -0.00 -0.04 3.22 2.87 2h0rB1 ARG 79 HD3 -0.86 -0.06 0.00 -0.04 3.22 2.26 2h0rB1 PRO 80 HA -0.06 0.04 0.53 -0.51 4.44 4.44 2h0rB1 PRO 80 HB2 -0.07 -0.00 0.12 -0.04 2.28 2.30 2h0rB1 PRO 80 HB3 -0.05 0.02 0.10 -0.04 2.02 2.05 2h0rB1 PRO 80 HG2 -0.07 0.00 0.11 -0.04 2.03 2.04 2h0rB1 PRO 80 HG3 -0.05 0.06 0.13 -0.04 2.03 2.12 2h0rB1 PRO 80 HD2 -0.14 0.02 0.25 -0.04 3.68 3.76 2h0rB1 PRO 80 HD3 -0.09 0.30 0.29 -0.04 3.65 4.10 2h0rB1 GLY 81 H -0.05 0.18 0.16 -0.55 8.43 8.18 2h0rB1 GLY 81 HA2 -0.03 -0.02 0.32 -0.51 4.01 3.77 2h0rB1 GLY 81 HA3 -0.04 0.10 0.51 -0.51 4.01 4.08 2h0rB1 ASP 82 H -0.06 0.51 -0.50 -0.55 8.40 7.80 2h0rB1 ASP 82 HA -0.01 0.03 0.76 -0.75 4.63 4.66 2h0rB1 ASP 82 HB2 -0.04 0.01 -0.09 -0.04 2.71 2.55 2h0rB1 ASP 82 HB3 -0.06 0.12 0.04 -0.04 2.70 2.76 2h0rB1 ASP 83 H 0.02 0.12 0.17 -0.55 8.40 8.16 2h0rB1 ASP 83 HA 0.03 0.27 0.80 -0.75 4.63 4.97 2h0rB1 ASP 83 HB2 0.04 -0.01 0.14 -0.04 2.71 2.84 2h0rB1 ASP 83 HB3 0.01 0.02 -0.07 -0.04 2.70 2.62 2h0rB1 SER 84 H 0.06 -0.02 -0.05 -0.55 8.46 7.90 2h0rB1 SER 84 HA 0.11 0.13 0.66 -0.75 4.49 4.64 2h0rB1 SER 84 HB2 0.20 0.03 0.12 -0.04 3.95 4.27 2h0rB1 SER 84 HB3 0.11 0.02 0.13 -0.04 3.93 4.15 2h0rB1 THR 85 H 0.19 0.23 0.23 -0.55 8.28 8.39 2h0rB1 THR 85 HA 0.43 0.15 0.93 -0.75 4.39 5.15 2h0rB1 THR 85 HB -0.05 0.11 0.05 -0.04 4.32 4.39 2h0rB1 THR 85 HG23 0.02 0.01 -0.23 -0.04 1.22 0.98 2h0rB1 GLN 86 H 0.24 0.53 0.26 -0.55 8.47 8.95 2h0rB1 GLN 86 HA -0.00 0.14 0.81 -0.75 4.36 4.56 2h0rB1 GLN 86 HB2 -0.48 -0.08 -0.04 -0.04 2.15 1.50 2h0rB1 GLN 86 HB3 -0.16 0.08 -0.08 -0.04 2.02 1.83 2h0rB1 GLN 86 HG2 -0.13 0.03 0.10 -0.04 2.40 2.36 2h0rB1 GLN 86 HG3 -0.26 0.00 -0.26 -0.04 2.39 1.82 2h0rB1 GLN 86 HE21 -0.78 0.42 -0.17 -0.04 6.97 6.41 2h0rB1 GLN 86 HE22 -1.15 -0.08 -0.17 -0.04 7.69 6.24 2h0rB1 GLU 87 H 0.00 0.15 0.18 -0.55 8.60 8.38 2h0rB1 GLU 87 HA -0.04 0.20 0.80 -0.75 4.29 4.50 2h0rB1 GLU 87 HB2 -0.01 -0.03 0.15 -0.04 2.09 2.16 2h0rB1 GLU 87 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 2h0rB1 GLU 87 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.27 2h0rB1 GLU 87 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37 2h0rB1 GLY 88 H -0.02 0.78 0.46 -0.55 8.43 9.10 2h0rB1 GLY 88 HA2 0.21 0.13 0.82 -0.51 4.01 4.66 2h0rB1 GLY 88 HA3 0.28 0.01 0.27 -0.51 4.01 4.06 2h0rB1 ILE 89 H 0.14 0.18 0.16 -0.55 8.25 8.19 2h0rB1 ILE 89 HA -0.17 0.23 0.82 -0.75 4.18 4.31 2h0rB1 ILE 89 HB -0.74 -0.06 0.01 -0.04 1.89 1.05 2h0rB1 ILE 89 HG12 0.09 -0.11 -0.12 -0.04 1.49 1.31 2h0rB1 ILE 89 HG13 0.02 -0.03 -0.04 -0.04 1.21 1.12 2h0rB1 ILE 89 HG23 -0.42 0.06 -0.03 -0.04 0.93 0.49 2h0rB1 ILE 89 HD13 -0.01 0.05 -0.14 -0.04 0.88 0.74 2h0rB1 LEU 90 H -0.29 0.68 0.12 -0.55 8.37 8.33 2h0rB1 LEU 90 HA -0.21 0.25 0.85 -0.75 4.35 4.49 2h0rB1 LEU 90 HB2 -0.20 0.07 -0.03 -0.04 1.64 1.44 2h0rB1 LEU 90 HB3 -0.11 -0.09 -0.16 -0.04 1.64 1.23 2h0rB1 LEU 90 HG -0.33 -0.07 -0.31 -0.04 1.64 0.89 2h0rB1 LEU 90 HD13 -0.56 0.01 -0.24 -0.04 0.93 0.10 2h0rB1 LEU 90 HD23 -0.48 0.00 -0.28 -0.04 0.89 0.09 2h0rB1 TRP 91 H 0.23 0.72 0.39 -0.55 7.97 8.76 2h0rB1 TRP 91 HA -0.25 0.14 1.05 -0.75 4.62 4.80 2h0rB1 TRP 91 HB2 0.41 0.01 -0.04 -0.04 3.23 3.57 2h0rB1 TRP 91 HB3 0.09 0.06 0.10 -0.04 3.23 3.44 2h0rB1 TRP 91 HD1 0.31 0.04 0.01 -0.04 7.22 7.54 2h0rB1 TRP 91 HE1 0.34 -0.06 0.00 -0.04 10.20 10.43 2h0rB1 TRP 91 HE3 -0.06 0.06 0.02 -0.04 7.59 7.57 2h0rB1 TRP 91 HZ2 -0.43 -0.05 -0.02 -0.04 7.44 6.91 2h0rB1 TRP 91 HZ3 0.12 -0.01 -0.01 -0.04 7.13 7.19 2h0rB1 TRP 91 HH2 -0.78 -0.07 -0.03 -0.04 7.19 6.27 2h0rB1 PRO 92 HA -0.02 -0.00 0.66 -0.51 4.44 4.58 2h0rB1 PRO 92 HB2 0.07 0.10 -0.05 -0.04 2.28 2.36 2h0rB1 PRO 92 HB3 0.02 0.04 0.16 -0.04 2.02 2.20 2h0rB1 PRO 92 HG2 0.14 0.14 0.15 -0.04 2.03 2.42 2h0rB1 PRO 92 HG3 -0.01 0.01 0.14 -0.04 2.03 2.13 2h0rB1 PRO 92 HD2 0.22 0.10 0.23 -0.04 3.68 4.20 2h0rB1 PRO 92 HD3 -0.52 0.07 0.21 -0.04 3.65 3.38 2h0rB1 VAL 93 H -0.20 0.08 0.14 -0.55 8.24 7.72 2h0rB1 VAL 93 HA -1.89 0.05 0.40 -0.75 4.13 1.94 2h0rB1 VAL 93 HB -0.28 -0.02 0.11 -0.04 2.12 1.89 2h0rB1 VAL 93 HG13 -0.50 -0.01 -0.12 -0.04 0.97 0.31 2h0rB1 VAL 93 HG23 -0.29 0.02 0.08 -0.04 0.95 0.72 2h0rB1 HIS 94 H -1.11 0.28 0.11 -0.55 8.41 7.15 2h0rB1 HIS 94 HA -0.21 -0.00 0.45 -0.75 4.63 4.11 2h0rB1 HIS 94 HB2 -0.34 -0.11 -0.06 -0.04 3.26 2.71 2h0rB1 HIS 94 HB3 -0.16 0.21 -0.35 -0.04 3.20 2.86 2h0rB1 HIS 94 HD2 0.03 -0.04 -0.35 -0.04 6.97 6.57 2h0rB1 HIS 94 HE1 0.09 0.00 -0.10 -0.04 7.75 7.70 2h0rB1 CYS 95 H -0.15 0.06 -0.04 -0.55 8.50 7.83 2h0rB1 CYS 95 HA -0.15 -0.03 0.01 -0.75 4.58 3.65 2h0rB1 CYS 95 HB2 -0.04 0.03 -0.19 -0.04 2.97 2.74 2h0rB1 CYS 95 HB3 -0.07 0.34 0.11 -0.04 2.97 3.31 2h0rB1 VAL 96 H -0.11 -0.06 -0.45 -0.55 8.24 7.07 2h0rB1 VAL 96 HA -0.10 0.33 0.57 -0.75 4.13 4.18 2h0rB1 VAL 96 HB -0.10 -0.14 -0.05 -0.04 2.12 1.80 2h0rB1 VAL 96 HG13 -0.11 0.05 -0.18 -0.04 0.97 0.69 2h0rB1 VAL 96 HG23 0.01 0.00 -0.20 -0.04 0.95 0.73 2h0rB1 LYS 97 H -0.47 0.76 0.19 -0.55 8.42 8.36 2h0rB1 LYS 97 HA -1.90 -0.02 0.23 -0.75 4.32 1.87 2h0rB1 LYS 97 HB2 -0.75 -0.01 -0.06 -0.04 1.87 1.00 2h0rB1 LYS 97 HB3 -1.74 0.05 -0.07 -0.04 1.79 -0.01 2h0rB1 LYS 97 HG2 -0.38 0.18 -0.10 -0.04 1.46 1.12 2h0rB1 LYS 97 HG3 -0.30 -0.09 0.04 -0.04 1.46 1.07 2h0rB1 LYS 97 HD2 -0.09 -0.04 -0.03 -0.04 1.69 1.49 2h0rB1 LYS 97 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.58 2h0rB1 LYS 97 HE2 0.11 0.04 -0.06 -0.04 2.99 3.05 2h0rB1 LYS 97 HE3 -0.26 0.00 -0.10 -0.04 2.99 2.59 2h0rB1 ASN 98 H -0.89 0.11 0.11 -0.55 8.53 7.32 2h0rB1 ASN 98 HA 0.02 0.01 0.27 -0.75 4.76 4.30 2h0rB1 ASN 98 HB2 -0.07 0.16 -0.07 -0.04 2.88 2.85 2h0rB1 ASN 98 HB3 0.02 -0.01 0.15 -0.04 2.79 2.90 2h0rB1 ASN 98 HD21 0.13 0.02 -0.12 -0.04 7.03 7.02 2h0rB1 ASN 98 HD22 -0.04 0.07 -0.25 -0.04 7.74 7.48 2h0rB1 THR 99 H -0.18 0.31 -0.19 -0.55 8.28 7.67 2h0rB1 THR 99 HA 0.02 0.26 0.92 -0.75 4.39 4.84 2h0rB1 THR 99 HB 0.04 -0.09 0.06 -0.04 4.32 4.29 2h0rB1 THR 99 HG23 -0.07 0.09 -0.24 -0.04 1.22 0.95 2h0rB1 TRP 100 H 0.24 0.23 0.09 -0.55 7.97 7.98 2h0rB1 TRP 100 HA -0.01 0.10 0.38 -0.75 4.62 4.34 2h0rB1 TRP 100 HB2 -0.02 0.09 0.14 -0.04 3.23 3.39 2h0rB1 TRP 100 HB3 -0.04 -0.06 0.14 -0.04 3.23 3.23 2h0rB1 TRP 100 HD1 -0.01 0.04 0.01 -0.04 7.22 7.22 2h0rB1 TRP 100 HE1 -0.01 0.01 -0.03 -0.04 10.20 10.12 2h0rB1 TRP 100 HE3 -0.05 -0.09 -0.07 -0.04 7.59 7.34 2h0rB1 TRP 100 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.32 2h0rB1 TRP 100 HZ3 -0.05 0.10 -0.30 -0.04 7.13 6.84 2h0rB1 TRP 100 HH2 -0.02 -0.11 -0.30 -0.04 7.19 6.72 2h0rB1 GLY 101 H 0.26 0.13 -0.16 -0.55 8.43 8.12 2h0rB1 GLY 101 HA2 -0.69 -0.04 0.31 -0.51 4.01 3.09 2h0rB1 GLY 101 HA3 -0.11 0.01 0.28 -0.51 4.01 3.67 2h0rB1 SER 102 H -0.13 0.43 -0.35 -0.55 8.46 7.86 2h0rB1 SER 102 HA -0.11 0.05 0.69 -0.75 4.49 4.37 2h0rB1 SER 102 HB2 0.02 0.09 -0.02 -0.04 3.95 4.00 2h0rB1 SER 102 HB3 -0.22 -0.04 -0.36 -0.04 3.93 3.27 2h0rB1 GLN 103 H -0.17 0.49 -0.08 -0.55 8.47 8.17 2h0rB1 GLN 103 HA 0.03 0.01 0.44 -0.75 4.36 4.08 2h0rB1 GLN 103 HB2 -0.30 0.30 0.23 -0.04 2.15 2.34 2h0rB1 GLN 103 HB3 -0.14 0.08 -0.08 -0.04 2.02 1.84 2h0rB1 GLN 103 HG2 0.01 0.02 0.01 -0.04 2.40 2.40 2h0rB1 GLN 103 HG3 0.03 -0.02 -0.04 -0.04 2.39 2.32 2h0rB1 GLN 103 HE21 0.21 -0.04 -0.01 -0.04 6.97 7.10 2h0rB1 GLN 103 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 2h0rB1 LEU 104 H -0.04 0.12 0.16 -0.55 8.37 8.06 2h0rB1 LEU 104 HA -0.07 0.16 0.65 -0.75 4.35 4.33 2h0rB1 LEU 104 HB2 -0.06 -0.06 0.05 -0.04 1.64 1.52 2h0rB1 LEU 104 HB3 -0.07 0.02 0.01 -0.04 1.64 1.56 2h0rB1 LEU 104 HG -0.07 0.00 0.03 -0.04 1.64 1.56 2h0rB1 LEU 104 HD13 -0.11 0.01 -0.08 -0.04 0.93 0.71 2h0rB1 LEU 104 HD23 -0.07 0.00 -0.09 -0.04 0.89 0.69 2h0rB1 VAL 105 H -0.08 0.56 0.25 -0.55 8.24 8.42 2h0rB1 VAL 105 HA -0.09 0.04 0.34 -0.75 4.13 3.67 2h0rB1 VAL 105 HB -0.02 -0.05 0.05 -0.04 2.12 2.05 2h0rB1 VAL 105 HG13 -0.06 0.04 -0.19 -0.04 0.97 0.72 2h0rB1 VAL 105 HG23 -0.03 -0.02 -0.04 -0.04 0.95 0.83 2h0rB1 ASP 106 H -0.01 0.14 0.15 -0.55 8.40 8.14 2h0rB1 ASP 106 HA -0.01 0.13 0.18 -0.75 4.63 4.18 2h0rB1 ASP 106 HB2 0.02 -0.03 0.10 -0.04 2.71 2.75 2h0rB1 ASP 106 HB3 0.01 0.07 -0.01 -0.04 2.70 2.73 2h0rB1 GLN 107 H -0.00 0.05 -0.15 -0.55 8.47 7.82 2h0rB1 GLN 107 HA -0.01 0.10 0.33 -0.75 4.36 4.03 2h0rB1 GLN 107 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 2h0rB1 GLN 107 HB3 -0.00 -0.03 -0.01 -0.04 2.02 1.94 2h0rB1 GLN 107 HG2 0.01 -0.00 -0.09 -0.04 2.40 2.27 2h0rB1 GLN 107 HG3 -0.00 0.07 -0.13 -0.04 2.39 2.29 2h0rB1 GLN 107 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 2h0rB1 GLN 107 HE22 -0.01 0.02 0.03 -0.04 7.69 7.69 2h0rB1 ILE 108 H -0.03 0.13 -0.33 -0.55 8.25 7.46 2h0rB1 ILE 108 HA -0.04 0.12 0.53 -0.75 4.18 4.04 2h0rB1 ILE 108 HB -0.05 0.10 0.04 -0.04 1.89 1.94 2h0rB1 ILE 108 HG12 -0.03 -0.12 -0.03 -0.04 1.49 1.28 2h0rB1 ILE 108 HG13 -0.04 -0.01 -0.01 -0.04 1.21 1.11 2h0rB1 ILE 108 HG23 -0.07 0.00 -0.13 -0.04 0.93 0.69 2h0rB1 ILE 108 HD13 -0.03 0.03 -0.11 -0.04 0.88 0.72 2h0rB1 MET 109 H -0.04 0.63 -0.11 -0.55 8.47 8.40 2h0rB1 MET 109 HA -0.06 -0.01 0.31 -0.75 4.52 4.01 2h0rB1 MET 109 HB2 -0.04 0.17 -0.06 -0.04 2.15 2.17 2h0rB1 MET 109 HB3 -0.03 0.01 0.03 -0.04 2.03 2.00 2h0rB1 MET 109 HG2 -0.02 -0.02 -0.00 -0.04 2.63 2.54 2h0rB1 MET 109 HG3 -0.03 0.00 -0.08 -0.04 2.56 2.42 2h0rB1 MET 109 HE3 -0.04 0.00 -0.01 -0.04 2.10 2.01 2h0rB1 ASP 110 H -0.03 0.59 -0.33 -0.55 8.40 8.08 2h0rB1 ASP 110 HA -0.04 0.03 0.28 -0.75 4.63 4.14 2h0rB1 ASP 110 HB2 -0.02 -0.04 0.03 -0.04 2.71 2.64 2h0rB1 ASP 110 HB3 -0.02 0.09 0.05 -0.04 2.70 2.77 2h0rB1 GLN 111 H -0.04 0.28 -0.16 -0.55 8.47 8.00 2h0rB1 GLN 111 HA -0.05 0.03 0.48 -0.75 4.36 4.07 2h0rB1 GLN 111 HB2 -0.04 0.13 0.23 -0.04 2.15 2.43 2h0rB1 GLN 111 HB3 -0.05 0.08 0.22 -0.04 2.02 2.22 2h0rB1 GLN 111 HG2 -0.04 -0.01 0.02 -0.04 2.40 2.33 2h0rB1 GLN 111 HG3 -0.05 0.01 -0.09 -0.04 2.39 2.21 2h0rB1 GLN 111 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.89 2h0rB1 GLN 111 HE22 -0.02 0.02 0.05 -0.04 7.69 7.69 2h0rB1 VAL 112 H -0.07 0.72 -0.10 -0.55 8.24 8.24 2h0rB1 VAL 112 HA -0.10 -0.01 0.31 -0.75 4.13 3.59 2h0rB1 VAL 112 HB -0.09 0.08 0.11 -0.04 2.12 2.18 2h0rB1 VAL 112 HG13 -0.11 0.02 -0.22 -0.04 0.97 0.62 2h0rB1 VAL 112 HG23 -0.10 -0.00 -0.08 -0.04 0.95 0.72 2h0rB1 VAL 113 H -0.08 0.59 -0.09 -0.55 8.24 8.10 2h0rB1 VAL 113 HA -0.11 0.01 0.43 -0.75 4.13 3.71 2h0rB1 VAL 113 HB -0.07 0.07 0.20 -0.04 2.12 2.29 2h0rB1 VAL 113 HG13 -0.06 -0.02 -0.10 -0.04 0.97 0.75 2h0rB1 VAL 113 HG23 -0.05 -0.01 0.04 -0.04 0.95 0.89 2h0rB1 THR 114 H -0.12 0.58 -0.09 -0.55 8.28 8.11 2h0rB1 THR 114 HA -0.20 0.04 0.40 -0.75 4.39 3.88 2h0rB1 THR 114 HB -0.08 -0.05 0.07 -0.04 4.32 4.22 2h0rB1 THR 114 HG23 -0.06 0.03 0.04 -0.04 1.22 1.19 2h0rB1 LYS 115 H -0.15 0.44 -0.17 -0.55 8.42 7.99 2h0rB1 LYS 115 HA -0.09 0.17 0.86 -0.75 4.32 4.50 2h0rB1 LYS 115 HB2 -0.07 0.05 0.02 -0.04 1.87 1.83 2h0rB1 LYS 115 HB3 -0.03 -0.02 0.11 -0.04 1.79 1.81 2h0rB1 LYS 115 HG2 -0.04 -0.01 -0.08 -0.04 1.46 1.30 2h0rB1 LYS 115 HG3 -0.06 0.01 -0.01 -0.04 1.46 1.36 2h0rB1 LYS 115 HD2 -0.03 -0.04 -0.04 -0.04 1.69 1.54 2h0rB1 LYS 115 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 2h0rB1 LYS 115 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 2h0rB1 LYS 115 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2h0rB1 HIS 116 H -0.43 0.24 -0.42 -0.55 8.41 7.26 2h0rB1 HIS 116 HA -0.05 0.02 0.32 -0.75 4.63 4.16 2h0rB1 HIS 116 HB2 -0.03 0.10 0.04 -0.04 3.26 3.33 2h0rB1 HIS 116 HB3 -0.04 -0.09 0.12 -0.04 3.20 3.15 2h0rB1 HIS 116 HD2 -0.03 -0.06 0.03 -0.04 6.97 6.87 2h0rB1 HIS 116 HE1 -0.01 -0.04 -0.00 -0.04 7.75 7.65 2h0rB1 ILE 117 H -0.08 0.32 -0.03 -0.55 8.25 7.92 2h0rB1 ILE 117 HA -0.07 0.13 0.62 -0.75 4.18 4.11 2h0rB1 ILE 117 HB -0.10 -0.13 0.05 -0.04 1.89 1.67 2h0rB1 ILE 117 HG12 -0.08 0.03 -0.03 -0.04 1.49 1.36 2h0rB1 ILE 117 HG13 -0.07 0.09 -0.21 -0.04 1.21 0.98 2h0rB1 ILE 117 HG23 -0.14 0.04 -0.26 -0.04 0.93 0.53 2h0rB1 ILE 117 HD13 -0.09 -0.03 -0.19 -0.04 0.88 0.53 2h0rB1 LYS 118 H -0.16 0.22 0.23 -0.55 8.42 8.16 2h0rB1 LYS 118 HA -0.24 0.02 0.52 -0.75 4.32 3.86 2h0rB1 LYS 118 HB2 -0.61 0.07 0.15 -0.04 1.87 1.43 2h0rB1 LYS 118 HB3 -0.53 0.07 0.23 -0.04 1.79 1.52 2h0rB1 LYS 118 HG2 -1.21 -0.04 -0.12 -0.04 1.46 0.04 2h0rB1 LYS 118 HG3 -0.50 -0.02 -0.47 -0.04 1.46 0.43 2h0rB1 LYS 118 HD2 -0.40 0.02 0.04 -0.04 1.69 1.31 2h0rB1 LYS 118 HD3 -1.05 0.01 -0.02 -0.04 1.68 0.57 2h0rB1 LYS 118 HE2 -0.35 -0.12 -0.13 -0.04 2.99 2.35 2h0rB1 LYS 118 HE3 -0.29 0.26 0.00 -0.04 2.99 2.92 2h0rB1 ILE 119 H -0.24 0.17 0.21 -0.55 8.25 7.84 2h0rB1 ILE 119 HA -0.23 0.36 1.01 -0.75 4.18 4.57 2h0rB1 ILE 119 HB -0.27 -0.05 0.10 -0.04 1.89 1.63 2h0rB1 ILE 119 HG12 -0.19 -0.00 -0.12 -0.04 1.49 1.14 2h0rB1 ILE 119 HG13 -0.18 0.16 -0.10 -0.04 1.21 1.04 2h0rB1 ILE 119 HG23 -0.30 -0.03 -0.22 -0.04 0.93 0.34 2h0rB1 ILE 119 HD13 -0.20 -0.02 -0.05 -0.04 0.88 0.56 2h0rB1 VAL 120 H -0.23 0.59 0.30 -0.55 8.24 8.35 2h0rB1 VAL 120 HA -0.23 0.13 0.92 -0.75 4.13 4.20 2h0rB1 VAL 120 HB -0.22 0.00 0.04 -0.04 2.12 1.90 2h0rB1 VAL 120 HG13 -0.17 -0.03 -0.12 -0.04 0.97 0.61 2h0rB1 VAL 120 HG23 -0.26 -0.00 -0.18 -0.04 0.95 0.47 2h0rB1 ASP 121 H -0.21 0.18 0.15 -0.55 8.40 7.96 2h0rB1 ASP 121 HA -0.18 0.20 1.02 -0.75 4.63 4.91 2h0rB1 ASP 121 HB2 -0.28 -0.04 0.13 -0.04 2.71 2.48 2h0rB1 ASP 121 HB3 -0.11 0.07 -0.03 -0.04 2.70 2.59 2h0rB1 LYS 122 H -0.11 0.64 0.32 -0.55 8.42 8.72 2h0rB1 LYS 122 HA -0.40 0.13 0.86 -0.75 4.32 4.16 2h0rB1 LYS 122 HB2 -0.15 0.02 -0.05 -0.04 1.87 1.64 2h0rB1 LYS 122 HB3 -0.08 0.00 -0.15 -0.04 1.79 1.52 2h0rB1 LYS 122 HG2 -0.10 0.00 -0.11 -0.04 1.46 1.21 2h0rB1 LYS 122 HG3 -0.07 0.04 -0.27 -0.04 1.46 1.11 2h0rB1 LYS 122 HD2 0.04 0.10 -0.60 -0.04 1.69 1.20 2h0rB1 LYS 122 HD3 -0.04 -0.06 -0.24 -0.04 1.68 1.30 2h0rB1 LYS 122 HE2 -0.02 -0.04 -0.14 -0.04 2.99 2.75 2h0rB1 LYS 122 HE3 -0.01 -0.11 -0.17 -0.04 2.99 2.66 2h0rB1 GLY 123 H -2.41 0.14 0.07 -0.55 8.43 5.69 2h0rB1 GLY 123 HA2 -0.12 0.04 0.29 -0.51 4.01 3.72 2h0rB1 GLY 123 HA3 -0.20 0.06 0.41 -0.51 4.01 3.77 2h0rB1 PHE 124 H -0.15 -0.01 -0.31 -0.55 8.34 7.32 2h0rB1 PHE 124 HA 0.05 0.37 0.35 -0.75 4.62 4.64 2h0rB1 PHE 124 HB2 0.09 0.04 -0.04 -0.04 3.15 3.19 2h0rB1 PHE 124 HB3 0.05 -0.08 0.02 -0.04 3.06 3.01 2h0rB1 PHE 124 HD2 0.24 0.03 -0.10 -0.04 7.28 7.41 2h0rB1 PHE 124 HE2 0.13 -0.01 -0.04 -0.04 7.38 7.42 2h0rB1 PHE 124 HZ 0.08 0.00 -0.02 -0.04 7.32 7.35 2h0rB1 LEU 125 H 0.35 -0.01 -0.16 -0.55 8.37 8.01 2h0rB1 LEU 125 HA -0.03 0.09 0.48 -0.75 4.35 4.13 2h0rB1 LEU 125 HB2 0.24 -0.02 0.04 -0.04 1.64 1.86 2h0rB1 LEU 125 HB3 0.06 -0.05 -0.03 -0.04 1.64 1.59 2h0rB1 LEU 125 HG 0.07 -0.03 -0.01 -0.04 1.64 1.63 2h0rB1 LEU 125 HD13 -0.31 0.00 -0.02 -0.04 0.93 0.56 2h0rB1 LEU 125 HD23 0.04 0.03 -0.02 -0.04 0.89 0.90 2h0rB1 THR 126 H -0.06 0.14 0.21 -0.55 8.28 8.02 2h0rB1 THR 126 HA 0.01 0.08 0.24 -0.75 4.39 3.97 2h0rB1 THR 126 HB -0.06 -0.01 0.11 -0.04 4.32 4.32 2h0rB1 THR 126 HG23 -0.11 0.00 -0.16 -0.04 1.22 0.91 2h0rB1 ASP 127 H 0.00 0.02 -0.27 -0.55 8.40 7.61 2h0rB1 ASP 127 HA -0.05 0.18 0.25 -0.75 4.63 4.26 2h0rB1 ASP 127 HB2 0.03 0.08 0.16 -0.04 2.71 2.94 2h0rB1 ASP 127 HB3 -0.00 -0.02 0.06 -0.04 2.70 2.69 2h0rB1 ARG 128 H -0.02 0.44 -0.35 -0.55 8.46 7.97 2h0rB1 ARG 128 HA 0.01 0.12 0.68 -0.75 4.34 4.39 2h0rB1 ARG 128 HB2 0.26 -0.05 0.07 -0.04 1.90 2.14 2h0rB1 ARG 128 HB3 0.14 0.06 -0.43 -0.04 1.80 1.54 2h0rB1 ARG 128 HG2 0.14 0.04 -0.11 -0.04 1.67 1.70 2h0rB1 ARG 128 HG3 -0.16 0.04 -0.33 -0.04 1.67 1.18 2h0rB1 ARG 128 HD2 -0.05 -0.04 -0.05 -0.04 3.22 3.04 2h0rB1 ARG 128 HD3 0.12 -0.09 -0.03 -0.04 3.22 3.18 2h0rB1 GLU 129 H -0.29 0.15 0.13 -0.55 8.60 8.03 2h0rB1 GLU 129 HA 0.22 0.13 0.58 -0.75 4.29 4.48 2h0rB1 GLU 129 HB2 -0.19 0.09 0.01 -0.04 2.09 1.96 2h0rB1 GLU 129 HB3 -0.52 -0.03 0.08 -0.04 1.99 1.48 2h0rB1 GLU 129 HG2 -0.40 0.05 -0.07 -0.04 2.34 1.87 2h0rB1 GLU 129 HG3 -0.66 -0.12 -0.31 -0.04 2.34 1.21 2h0rB1 TYR 130 H 0.29 0.28 0.16 -0.55 8.29 8.47 2h0rB1 TYR 130 HA -0.10 0.07 0.64 -0.75 4.56 4.43 2h0rB1 TYR 130 HB2 0.04 -0.03 -0.04 -0.04 3.06 2.99 2h0rB1 TYR 130 HB3 0.02 0.30 -0.13 -0.04 2.98 3.13 2h0rB1 TYR 130 HD2 0.11 0.11 -0.27 -0.04 7.15 7.06 2h0rB1 TYR 130 HE2 0.21 0.20 -0.14 -0.04 6.85 7.08 2h0rB1 TYR 131 H 0.03 0.12 0.04 -0.55 8.29 7.93 2h0rB1 TYR 131 HA 0.10 0.22 0.97 -0.75 4.56 5.09 2h0rB1 TYR 131 HB2 0.07 0.04 0.02 -0.04 3.06 3.15 2h0rB1 TYR 131 HB3 0.10 -0.03 -0.24 -0.04 2.98 2.77 2h0rB1 TYR 131 HD2 0.11 0.03 0.00 -0.04 7.15 7.25 2h0rB1 TYR 131 HE2 0.19 0.04 -0.02 -0.04 6.85 7.03 2h0rB1 SER 132 H 0.07 0.08 0.06 -0.55 8.46 8.12 2h0rB1 SER 132 HA 0.07 0.13 0.34 -0.75 4.49 4.28 2h0rB1 SER 132 HB2 -0.12 0.10 -0.06 -0.04 3.95 3.84 2h0rB1 SER 132 HB3 -0.39 0.10 0.08 -0.04 3.93 3.68 2h0rB1 ALA 133 H 0.09 0.22 0.10 -0.55 8.40 8.27 2h0rB1 ALA 133 HA -0.01 0.09 0.39 -0.75 4.34 4.05 2h0rB1 ALA 133 HB3 -0.12 0.02 0.00 -0.04 1.41 1.28 2h0rB1 PHE 134 H 0.19 -0.01 -0.54 -0.55 8.34 7.43 2h0rB1 PHE 134 HA 0.06 0.06 0.55 -0.75 4.62 4.54 2h0rB1 PHE 134 HB2 -0.07 0.01 -0.01 -0.04 3.15 3.03 2h0rB1 PHE 134 HB3 0.21 0.07 -0.07 -0.04 3.06 3.23 2h0rB1 PHE 134 HD2 0.05 -0.09 -0.06 -0.04 7.28 7.13 2h0rB1 PHE 134 HE2 0.01 0.06 -0.15 -0.04 7.38 7.27 2h0rB1 PHE 134 HZ -0.16 0.08 -0.17 -0.04 7.32 7.03 2h0rB1 HIS 135 H -0.01 0.25 -0.12 -0.55 8.41 7.99 2h0rB1 HIS 135 HA 0.22 0.10 0.67 -0.75 4.63 4.87 2h0rB1 HIS 135 HB2 0.10 -0.01 -0.13 -0.04 3.26 3.19 2h0rB1 HIS 135 HB3 0.16 0.14 -0.31 -0.04 3.20 3.16 2h0rB1 HIS 135 HD2 0.16 0.03 -0.22 -0.04 6.97 6.90 2h0rB1 HIS 135 HE1 0.01 0.02 -0.10 -0.04 7.75 7.63 2h0rB1 ASP 136 H 0.08 0.50 0.18 -0.55 8.40 8.61 2h0rB1 ASP 136 HA -0.55 0.09 0.53 -0.75 4.63 3.95 2h0rB1 ASP 136 HB2 -0.37 0.12 0.15 -0.04 2.71 2.57 2h0rB1 ASP 136 HB3 -0.80 0.05 0.09 -0.04 2.70 2.00 2h0rB1 ILE 137 H -0.33 0.54 0.29 -0.55 8.25 8.20 2h0rB1 ILE 137 HA -0.13 0.10 0.26 -0.75 4.18 3.66 2h0rB1 ILE 137 HB -0.45 0.08 0.08 -0.04 1.89 1.55 2h0rB1 ILE 137 HG12 -0.57 0.05 0.08 -0.04 1.49 1.02 2h0rB1 ILE 137 HG13 -1.24 -0.05 -0.01 -0.04 1.21 -0.13 2h0rB1 ILE 137 HG23 -0.23 0.00 -0.11 -0.04 0.93 0.54 2h0rB1 ILE 137 HD13 -0.88 0.02 -0.09 -0.04 0.88 -0.11 2h0rB1 TRP 138 H -0.18 -0.06 -0.42 -0.55 7.97 6.77 2h0rB1 TRP 138 HA -0.38 0.23 0.60 -0.75 4.62 4.33 2h0rB1 TRP 138 HB2 -0.96 -0.19 -0.03 -0.04 3.23 2.01 2h0rB1 TRP 138 HB3 -1.94 0.09 0.03 -0.04 3.23 1.37 2h0rB1 TRP 138 HD1 -0.20 -0.08 0.01 -0.04 7.22 6.90 2h0rB1 TRP 138 HE1 -0.15 0.04 -0.01 -0.04 10.20 10.04 2h0rB1 TRP 138 HE3 -0.26 0.05 -0.08 -0.04 7.59 7.26 2h0rB1 TRP 138 HZ2 0.06 -0.01 -0.39 -0.04 7.44 7.06 2h0rB1 TRP 138 HZ3 -0.01 0.02 -0.35 -0.04 7.13 6.74 2h0rB1 TRP 138 HH2 0.04 0.06 -0.30 -0.04 7.19 6.95 2h0rB1 ASN 139 H -0.01 0.41 -0.45 -0.55 8.53 7.94 2h0rB1 ASN 139 HA -0.16 0.02 0.07 -0.75 4.76 3.94 2h0rB1 ASN 139 HB2 -0.23 -0.00 -0.17 -0.04 2.88 2.43 2h0rB1 ASN 139 HB3 -0.08 0.13 0.18 -0.04 2.79 2.99 2h0rB1 ASN 139 HD21 -0.22 0.02 -0.04 -0.04 7.03 6.75 2h0rB1 ASN 139 HD22 -0.16 0.02 -0.04 -0.04 7.74 7.51 2h0rB1 PHE 140 H 0.10 -0.17 -0.40 -0.55 8.34 7.32 2h0rB1 PHE 140 HA 0.06 0.25 0.67 -0.75 4.62 4.85 2h0rB1 PHE 140 HB2 0.14 -0.20 0.10 -0.04 3.15 3.15 2h0rB1 PHE 140 HB3 0.07 0.06 -0.00 -0.04 3.06 3.14 2h0rB1 PHE 140 HD2 -0.04 0.06 -0.19 -0.04 7.28 7.07 2h0rB1 PHE 140 HE2 -0.18 -0.04 -0.04 -0.04 7.38 7.08 2h0rB1 PHE 140 HZ -0.02 0.00 -0.04 -0.04 7.32 7.23 2h0rB1 HIS 141 H 0.36 -0.02 0.05 -0.55 8.41 8.25 2h0rB1 HIS 141 HA 0.15 0.16 0.47 -0.75 4.63 4.66 2h0rB1 HIS 141 HB2 0.15 -0.00 0.09 -0.04 3.26 3.46 2h0rB1 HIS 141 HB3 0.09 -0.14 0.13 -0.04 3.20 3.24 2h0rB1 HIS 141 HD2 0.32 -0.10 -0.29 -0.04 6.97 6.85 2h0rB1 HIS 141 HE1 0.12 0.01 -0.01 -0.04 7.75 7.83 2h0rB1 LYS 142 H -0.12 0.20 0.23 -0.55 8.42 8.16 2h0rB1 LYS 142 HA 0.22 0.07 0.93 -0.75 4.32 4.78 2h0rB1 LYS 142 HB2 0.01 -0.04 0.14 -0.04 1.87 1.94 2h0rB1 LYS 142 HB3 0.10 0.17 0.09 -0.04 1.79 2.11 2h0rB1 LYS 142 HG2 0.13 -0.01 0.01 -0.04 1.46 1.55 2h0rB1 LYS 142 HG3 0.17 -0.04 -0.06 -0.04 1.46 1.48 2h0rB1 LYS 142 HD2 0.05 0.02 0.02 -0.04 1.69 1.75 2h0rB1 LYS 142 HD3 0.05 -0.03 0.02 -0.04 1.68 1.68 2h0rB1 LYS 142 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.91 2h0rB1 LYS 142 HE3 0.02 -0.05 -0.19 -0.04 2.99 2.73 2h0rB1 THR 143 H 0.20 0.66 0.14 -0.55 8.28 8.73 2h0rB1 THR 143 HA 0.12 0.23 1.00 -0.75 4.39 4.99 2h0rB1 THR 143 HB 0.00 -0.13 0.21 -0.04 4.32 4.37 2h0rB1 THR 143 HG23 0.19 -0.00 -0.23 -0.04 1.22 1.14 2h0rB1 ASP 144 H -0.03 0.17 0.17 -0.55 8.40 8.17 2h0rB1 ASP 144 HA 0.00 0.11 0.32 -0.75 4.63 4.31 2h0rB1 ASP 144 HB2 -0.06 -0.00 0.19 -0.04 2.71 2.79 2h0rB1 ASP 144 HB3 -0.10 0.02 0.04 -0.04 2.70 2.62 2h0rB1 MET 145 H -0.08 0.08 -0.42 -0.55 8.47 7.50 2h0rB1 MET 145 HA -0.13 0.06 0.04 -0.75 4.52 3.74 2h0rB1 MET 145 HB2 -0.40 0.07 -0.02 -0.04 2.15 1.75 2h0rB1 MET 145 HB3 -0.52 -0.03 0.02 -0.04 2.03 1.46 2h0rB1 MET 145 HG2 -2.16 -0.03 -0.24 -0.04 2.63 0.15 2h0rB1 MET 145 HG3 -0.62 0.05 -0.41 -0.04 2.56 1.54 2h0rB1 MET 145 HE3 -0.38 -0.01 -0.18 -0.04 2.10 1.49 2h0rB1 ASN 146 H 0.10 0.17 -0.08 -0.55 8.53 8.17 2h0rB1 ASN 146 HA 0.29 0.08 0.22 -0.75 4.76 4.60 2h0rB1 ASN 146 HB2 0.50 -0.01 0.04 -0.04 2.88 3.37 2h0rB1 ASN 146 HB3 0.23 0.01 0.03 -0.04 2.79 3.02 2h0rB1 ASN 146 HD21 0.13 0.08 -0.08 -0.04 7.03 7.12 2h0rB1 ASN 146 HD22 0.14 -0.04 -0.14 -0.04 7.74 7.66 2h0rB1 LYS 147 H 0.10 0.12 -0.22 -0.55 8.42 7.86 2h0rB1 LYS 147 HA 0.06 0.05 0.44 -0.75 4.32 4.12 2h0rB1 LYS 147 HB2 0.06 0.13 0.12 -0.04 1.87 2.14 2h0rB1 LYS 147 HB3 0.04 0.00 -0.01 -0.04 1.79 1.78 2h0rB1 LYS 147 HG2 0.05 -0.02 0.03 -0.04 1.46 1.48 2h0rB1 LYS 147 HG3 0.03 -0.00 0.02 -0.04 1.46 1.46 2h0rB1 LYS 147 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 2h0rB1 LYS 147 HD3 0.04 0.01 0.06 -0.04 1.68 1.74 2h0rB1 LYS 147 HE2 0.06 -0.03 -0.04 -0.04 2.99 2.93 2h0rB1 LYS 147 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2h0rB1 TYR 148 H 0.17 0.43 -0.17 -0.55 8.29 8.17 2h0rB1 TYR 148 HA 0.05 -0.01 0.28 -0.75 4.56 4.13 2h0rB1 TYR 148 HB2 -0.01 -0.03 0.03 -0.04 3.06 3.00 2h0rB1 TYR 148 HB3 -0.03 0.09 0.08 -0.04 2.98 3.08 2h0rB1 TYR 148 HD2 0.02 -0.01 -0.12 -0.04 7.15 6.99 2h0rB1 TYR 148 HE2 -0.05 0.02 -0.06 -0.04 6.85 6.71 2h0rB1 LEU 149 H 0.17 0.53 -0.07 -0.55 8.37 8.45 2h0rB1 LEU 149 HA 0.06 0.01 0.23 -0.75 4.35 3.89 2h0rB1 LEU 149 HB2 0.18 0.06 0.04 -0.04 1.64 1.88 2h0rB1 LEU 149 HB3 0.04 0.04 -0.10 -0.04 1.64 1.57 2h0rB1 LEU 149 HG 0.04 0.07 -0.10 -0.04 1.64 1.60 2h0rB1 LEU 149 HD13 -0.15 -0.02 -0.19 -0.04 0.93 0.53 2h0rB1 LEU 149 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.71 2h0rB1 GLU 150 H 0.13 0.62 -0.14 -0.55 8.60 8.66 2h0rB1 GLU 150 HA 0.07 0.05 0.41 -0.75 4.29 4.07 2h0rB1 GLU 150 HB2 0.09 0.21 0.20 -0.04 2.09 2.54 2h0rB1 GLU 150 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.04 2h0rB1 GLU 150 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.23 2h0rB1 GLU 150 HG3 0.03 0.04 0.06 -0.04 2.34 2.42 2h0rB1 LYS 151 H -0.11 0.68 -0.00 -0.55 8.42 8.43 2h0rB1 LYS 151 HA -0.29 -0.05 0.35 -0.75 4.32 3.56 2h0rB1 LYS 151 HB2 -0.20 -0.07 0.10 -0.04 1.87 1.65 2h0rB1 LYS 151 HB3 -0.43 0.15 0.16 -0.04 1.79 1.63 2h0rB1 LYS 151 HG2 -0.95 0.04 -0.24 -0.04 1.46 0.26 2h0rB1 LYS 151 HG3 -0.33 -0.05 0.05 -0.04 1.46 1.08 2h0rB1 LYS 151 HD2 -0.15 -0.06 -0.01 -0.04 1.69 1.44 2h0rB1 LYS 151 HD3 -0.18 -0.01 -0.02 -0.04 1.68 1.42 2h0rB1 LYS 151 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 2h0rB1 LYS 151 HE3 -0.38 0.05 -0.05 -0.04 2.99 2.57 2h0rB1 HIS 152 H -0.23 0.49 -0.27 -0.55 8.41 7.86 2h0rB1 HIS 152 HA 0.02 0.12 0.78 -0.75 4.63 4.79 2h0rB1 HIS 152 HB2 -0.23 -0.00 0.02 -0.04 3.26 3.02 2h0rB1 HIS 152 HB3 -0.05 -0.02 0.11 -0.04 3.20 3.20 2h0rB1 HIS 152 HD2 -1.54 0.12 -0.03 -0.04 6.97 5.48 2h0rB1 HIS 152 HE1 -0.07 -0.03 -0.02 -0.04 7.75 7.58 2h0rB1 HIS 153 H -0.24 0.56 -0.39 -0.55 8.41 7.78 2h0rB1 HIS 153 HA 0.06 0.05 0.31 -0.75 4.63 4.29 2h0rB1 HIS 153 HB2 0.04 0.09 -0.19 -0.04 3.26 3.16 2h0rB1 HIS 153 HB3 0.02 -0.05 0.15 -0.04 3.20 3.27 2h0rB1 HIS 153 HD2 0.00 -0.04 0.03 -0.04 6.97 6.92 2h0rB1 HIS 153 HE1 -0.01 -0.07 0.05 -0.04 7.75 7.67 2h0rB1 THR 154 H 0.16 0.48 -0.15 -0.55 8.28 8.23 2h0rB1 THR 154 HA 0.21 0.16 0.40 -0.75 4.39 4.41 2h0rB1 THR 154 HB 0.28 -0.10 -0.13 -0.04 4.32 4.33 2h0rB1 THR 154 HG23 0.08 -0.05 -0.21 -0.04 1.22 1.00 2h0rB1 ASP 155 H 0.20 0.58 0.44 -0.55 8.40 9.07 2h0rB1 ASP 155 HA 0.25 0.19 0.78 -0.75 4.63 5.10 2h0rB1 ASP 155 HB2 0.09 -0.11 0.17 -0.04 2.71 2.81 2h0rB1 ASP 155 HB3 0.11 0.06 0.01 -0.04 2.70 2.84 2h0rB1 GLU 156 H 0.19 0.41 0.34 -0.55 8.60 9.00 2h0rB1 GLU 156 HA 0.14 0.23 0.85 -0.75 4.29 4.75 2h0rB1 GLU 156 HB2 0.09 -0.02 0.01 -0.04 2.09 2.13 2h0rB1 GLU 156 HB3 0.08 -0.01 0.15 -0.04 1.99 2.17 2h0rB1 GLU 156 HG2 0.14 0.01 -0.07 -0.04 2.34 2.38 2h0rB1 GLU 156 HG3 0.24 -0.04 0.00 -0.04 2.34 2.50 2h0rB1 VAL 157 H -0.00 0.69 0.25 -0.55 8.24 8.63 2h0rB1 VAL 157 HA 0.10 0.27 0.92 -0.75 4.13 4.67 2h0rB1 VAL 157 HB -0.02 -0.02 -0.03 -0.04 2.12 2.01 2h0rB1 VAL 157 HG13 -0.00 -0.03 -0.25 -0.04 0.97 0.66 2h0rB1 VAL 157 HG23 -0.27 -0.00 -0.28 -0.04 0.95 0.36 2h0rB1 TYR 158 H 0.21 0.75 0.45 -0.55 8.29 9.16 2h0rB1 TYR 158 HA 0.06 0.28 1.08 -0.75 4.56 5.22 2h0rB1 TYR 158 HB2 -0.06 -0.02 0.11 -0.04 3.06 3.05 2h0rB1 TYR 158 HB3 0.07 -0.04 -0.06 -0.04 2.98 2.91 2h0rB1 TYR 158 HD2 0.28 -0.02 -0.18 -0.04 7.15 7.19 2h0rB1 TYR 158 HE2 0.14 -0.01 -0.13 -0.04 6.85 6.82 2h0rB1 ILE 159 H 0.06 0.61 0.41 -0.55 8.25 8.78 2h0rB1 ILE 159 HA -0.02 0.32 1.20 -0.75 4.18 4.92 2h0rB1 ILE 159 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 2h0rB1 ILE 159 HG12 0.02 -0.03 -0.14 -0.04 1.49 1.29 2h0rB1 ILE 159 HG13 0.01 -0.02 -0.58 -0.04 1.21 0.57 2h0rB1 ILE 159 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.72 2h0rB1 ILE 159 HD13 0.02 0.01 -0.24 -0.04 0.88 0.63 2h0rB1 VAL 160 H -0.05 0.72 0.45 -0.55 8.24 8.81 2h0rB1 VAL 160 HA 0.04 0.16 0.74 -0.75 4.13 4.32 2h0rB1 VAL 160 HB 0.06 0.19 0.23 -0.04 2.12 2.56 2h0rB1 VAL 160 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.71 2h0rB1 VAL 160 HG23 -0.11 -0.02 -0.09 -0.04 0.95 0.70 2h0rB1 GLY 161 H 0.03 0.73 0.44 -0.55 8.43 9.09 2h0rB1 GLY 161 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 2h0rB1 GLY 161 HA3 -0.04 0.12 1.11 -0.51 4.01 4.68 2h0rB1 VAL 162 H -0.09 0.72 0.28 -0.55 8.24 8.61 2h0rB1 VAL 162 HA -0.08 0.03 0.91 -0.75 4.13 4.23 2h0rB1 VAL 162 HB -0.16 -0.05 0.12 -0.04 2.12 1.99 2h0rB1 VAL 162 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 2h0rB1 VAL 162 HG23 -0.15 -0.02 -0.02 -0.04 0.95 0.71 2h0rB1 ALA 163 H -0.24 -0.03 0.18 -0.55 8.40 7.77 2h0rB1 ALA 163 HA -0.09 0.37 0.58 -0.75 4.34 4.44 2h0rB1 ALA 163 HB3 -0.07 -0.03 0.16 -0.04 1.41 1.43 2h0rB1 LEU 164 H -0.02 0.57 0.15 -0.55 8.37 8.52 2h0rB1 LEU 164 HA -0.03 0.11 0.11 -0.75 4.35 3.78 2h0rB1 LEU 164 HB2 -0.02 0.09 -0.17 -0.04 1.64 1.50 2h0rB1 LEU 164 HB3 -0.02 -0.12 0.02 -0.04 1.64 1.48 2h0rB1 LEU 164 HG -0.04 -0.02 -0.29 -0.04 1.64 1.25 2h0rB1 LEU 164 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.78 2h0rB1 LEU 164 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 2h0rB1 GLU 165 H -0.04 -0.02 -0.14 -0.55 8.60 7.85 2h0rB1 GLU 165 HA -0.17 0.22 0.53 -0.75 4.29 4.12 2h0rB1 GLU 165 HB2 -0.26 0.10 0.14 -0.04 2.09 2.03 2h0rB1 GLU 165 HB3 -0.12 -0.03 0.02 -0.04 1.99 1.82 2h0rB1 GLU 165 HG2 -0.64 0.08 -0.17 -0.04 2.34 1.57 2h0rB1 GLU 165 HG3 -0.19 0.07 0.02 -0.04 2.34 2.20 2h0rB1 TYR 166 H -0.04 0.40 -0.49 -0.55 8.29 7.61 2h0rB1 TYR 166 HA -0.26 0.28 0.85 -0.75 4.56 4.68 2h0rB1 TYR 166 HB2 -0.24 -0.13 0.19 -0.04 3.06 2.83 2h0rB1 TYR 166 HB3 -0.44 0.07 0.15 -0.04 2.98 2.71 2h0rB1 TYR 166 HD2 -0.59 -0.10 -0.05 -0.04 7.15 6.36 2h0rB1 TYR 166 HE2 0.12 -0.02 -0.02 -0.04 6.85 6.89 2h0rB1 CYS 167 H 0.00 0.08 0.20 -0.55 8.50 8.24 2h0rB1 CYS 167 HA 0.11 0.23 0.29 -0.75 4.58 4.45 2h0rB1 CYS 167 HB2 -0.08 0.11 0.04 -0.04 2.97 3.00 2h0rB1 CYS 167 HB3 0.02 0.14 0.12 -0.04 2.97 3.20 2h0rB1 VAL 168 H -0.04 0.26 -0.41 -0.55 8.24 7.49 2h0rB1 VAL 168 HA -0.02 0.07 0.23 -0.75 4.13 3.66 2h0rB1 VAL 168 HB -0.04 0.07 -0.13 -0.04 2.12 1.98 2h0rB1 VAL 168 HG13 -0.01 0.01 -0.33 -0.04 0.97 0.59 2h0rB1 VAL 168 HG23 -0.04 0.00 -0.61 -0.04 0.95 0.26 2h0rB1 LYS 169 H -0.06 0.29 -0.17 -0.55 8.42 7.93 2h0rB1 LYS 169 HA -0.06 0.04 0.30 -0.75 4.32 3.85 2h0rB1 LYS 169 HB2 -0.10 0.13 0.13 -0.04 1.87 1.99 2h0rB1 LYS 169 HB3 -0.11 0.04 -0.06 -0.04 1.79 1.62 2h0rB1 LYS 169 HG2 -0.11 -0.02 -0.20 -0.04 1.46 1.09 2h0rB1 LYS 169 HG3 -0.08 0.01 -0.04 -0.04 1.46 1.31 2h0rB1 LYS 169 HD2 -0.09 0.03 -0.05 -0.04 1.69 1.54 2h0rB1 LYS 169 HD3 -0.12 -0.07 -0.01 -0.04 1.68 1.44 2h0rB1 LYS 169 HE2 -0.18 0.09 -0.07 -0.04 2.99 2.79 2h0rB1 LYS 169 HE3 -0.10 -0.02 -0.13 -0.04 2.99 2.69 2h0rB1 ALA 170 H -0.02 0.65 -0.28 -0.55 8.40 8.21 2h0rB1 ALA 170 HA -0.02 0.06 0.25 -0.75 4.34 3.87 2h0rB1 ALA 170 HB3 0.09 0.01 -0.20 -0.04 1.41 1.27 2h0rB1 THR 171 H 0.02 0.58 -0.31 -0.55 8.28 8.03 2h0rB1 THR 171 HA 0.16 -0.15 0.48 -0.75 4.39 4.13 2h0rB1 THR 171 HB 0.04 0.20 0.12 -0.04 4.32 4.64 2h0rB1 THR 171 HG23 0.19 -0.01 -0.12 -0.04 1.22 1.24 2h0rB1 ALA 172 H -0.01 0.61 -0.16 -0.55 8.40 8.29 2h0rB1 ALA 172 HA -0.01 0.02 0.27 -0.75 4.34 3.86 2h0rB1 ALA 172 HB3 -0.03 0.03 -0.02 -0.04 1.41 1.34 2h0rB1 ILE 173 H -0.09 0.54 -0.17 -0.55 8.25 7.98 2h0rB1 ILE 173 HA -0.14 0.08 0.39 -0.75 4.18 3.76 2h0rB1 ILE 173 HB -0.14 0.03 0.10 -0.04 1.89 1.84 2h0rB1 ILE 173 HG12 -0.88 0.04 0.02 -0.04 1.49 0.62 2h0rB1 ILE 173 HG13 -0.26 0.00 -0.00 -0.04 1.21 0.91 2h0rB1 ILE 173 HG23 -0.16 -0.00 -0.14 -0.04 0.93 0.58 2h0rB1 ILE 173 HD13 -0.32 -0.02 -0.11 -0.04 0.88 0.39 2h0rB1 SER 174 H -0.09 0.48 -0.13 -0.55 8.46 8.17 2h0rB1 SER 174 HA -0.06 0.03 0.31 -0.75 4.49 4.02 2h0rB1 SER 174 HB2 -0.30 0.08 0.14 -0.04 3.95 3.83 2h0rB1 SER 174 HB3 -0.51 -0.05 -0.05 -0.04 3.93 3.28 2h0rB1 ALA 175 H -0.32 0.55 -0.25 -0.55 8.40 7.83 2h0rB1 ALA 175 HA -0.33 -0.02 0.29 -0.75 4.34 3.52 2h0rB1 ALA 175 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.35 2h0rB1 ALA 176 H -0.04 0.55 -0.07 -0.55 8.40 8.29 2h0rB1 ALA 176 HA 0.05 0.17 0.51 -0.75 4.34 4.31 2h0rB1 ALA 176 HB3 0.03 0.03 0.18 -0.04 1.41 1.61 2h0rB1 GLU 177 H -0.01 0.66 -0.09 -0.55 8.60 8.61 2h0rB1 GLU 177 HA 0.02 0.06 0.52 -0.75 4.29 4.14 2h0rB1 GLU 177 HB2 0.01 0.10 0.08 -0.04 2.09 2.24 2h0rB1 GLU 177 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 2h0rB1 GLU 177 HG2 0.05 -0.03 0.06 -0.04 2.34 2.38 2h0rB1 GLU 177 HG3 0.10 0.02 0.02 -0.04 2.34 2.44 2h0rB1 LEU 178 H -0.02 0.42 -0.44 -0.55 8.37 7.79 2h0rB1 LEU 178 HA -0.03 0.08 0.79 -0.75 4.35 4.43 2h0rB1 LEU 178 HB2 0.13 0.08 0.04 -0.04 1.64 1.85 2h0rB1 LEU 178 HB3 0.02 -0.05 0.09 -0.04 1.64 1.67 2h0rB1 LEU 178 HG -0.01 0.02 -0.22 -0.04 1.64 1.39 2h0rB1 LEU 178 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.70 2h0rB1 LEU 178 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.90 2h0rB1 GLY 179 H -0.03 0.32 -0.48 -0.55 8.43 7.70 2h0rB1 GLY 179 HA2 -0.04 0.10 0.34 -0.51 4.01 3.89 2h0rB1 GLY 179 HA3 -0.11 -0.04 0.39 -0.51 4.01 3.73 2h0rB1 TYR 180 H 0.10 0.36 0.04 -0.55 8.29 8.24 2h0rB1 TYR 180 HA 0.02 0.27 0.77 -0.75 4.56 4.88 2h0rB1 TYR 180 HB2 0.00 -0.10 -0.22 -0.04 3.06 2.69 2h0rB1 TYR 180 HB3 0.04 -0.04 -0.30 -0.04 2.98 2.64 2h0rB1 TYR 180 HD2 0.02 0.09 -0.24 -0.04 7.15 6.98 2h0rB1 TYR 180 HE2 0.11 0.04 -0.16 -0.04 6.85 6.80 2h0rB1 LYS 181 H 0.12 0.56 0.22 -0.55 8.42 8.77 2h0rB1 LYS 181 HA 0.03 0.04 0.62 -0.75 4.32 4.26 2h0rB1 LYS 181 HB2 0.05 0.08 0.18 -0.04 1.87 2.15 2h0rB1 LYS 181 HB3 0.05 -0.08 0.26 -0.04 1.79 1.98 2h0rB1 LYS 181 HG2 -0.00 -0.02 -0.05 -0.04 1.46 1.35 2h0rB1 LYS 181 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 2h0rB1 LYS 181 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 2h0rB1 LYS 181 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 2h0rB1 LYS 181 HE2 0.04 0.06 0.01 -0.04 2.99 3.06 2h0rB1 LYS 181 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.97 2h0rB1 THR 182 H 0.00 0.22 0.27 -0.55 8.28 8.23 2h0rB1 THR 182 HA -0.06 0.22 0.81 -0.75 4.39 4.60 2h0rB1 THR 182 HB 0.00 -0.03 0.16 -0.04 4.32 4.40 2h0rB1 THR 182 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.07 2h0rB1 THR 183 H -0.22 0.77 0.47 -0.55 8.28 8.75 2h0rB1 THR 183 HA -0.07 0.32 1.08 -0.75 4.39 4.97 2h0rB1 THR 183 HB -0.64 -0.04 0.11 -0.04 4.32 3.71 2h0rB1 THR 183 HG23 0.06 0.01 -0.10 -0.04 1.22 1.14 2h0rB1 VAL 184 H 0.01 0.43 0.23 -0.55 8.24 8.36 2h0rB1 VAL 184 HA 0.04 0.19 0.97 -0.75 4.13 4.58 2h0rB1 VAL 184 HB 0.02 -0.03 0.02 -0.04 2.12 2.09 2h0rB1 VAL 184 HG13 0.03 -0.00 -0.27 -0.04 0.97 0.68 2h0rB1 VAL 184 HG23 -0.00 -0.00 -0.20 -0.04 0.95 0.70 2h0rB1 LEU 185 H 0.12 0.52 0.12 -0.55 8.37 8.58 2h0rB1 LEU 185 HA 0.16 0.23 0.81 -0.75 4.35 4.79 2h0rB1 LEU 185 HB2 0.23 -0.02 0.13 -0.04 1.64 1.95 2h0rB1 LEU 185 HB3 0.36 0.01 0.00 -0.04 1.64 1.98 2h0rB1 LEU 185 HG 0.28 -0.06 -0.26 -0.04 1.64 1.55 2h0rB1 LEU 185 HD13 0.16 0.02 -0.12 -0.04 0.93 0.95 2h0rB1 LEU 185 HD23 0.25 0.02 -0.18 -0.04 0.89 0.95 2h0rB1 LEU 186 H 0.08 0.67 0.22 -0.55 8.37 8.80 2h0rB1 LEU 186 HA 0.05 -0.04 0.23 -0.75 4.35 3.83 2h0rB1 LEU 186 HB2 0.04 -0.00 0.14 -0.04 1.64 1.78 2h0rB1 LEU 186 HB3 0.02 -0.02 -0.07 -0.04 1.64 1.52 2h0rB1 LEU 186 HG 0.03 0.11 -0.09 -0.04 1.64 1.65 2h0rB1 LEU 186 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 2h0rB1 LEU 186 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 2h0rB1 ASP 187 H 0.04 0.59 0.03 -0.55 8.40 8.52 2h0rB1 ASP 187 HA -0.09 0.00 0.39 -0.75 4.63 4.17 2h0rB1 ASP 187 HB2 -0.13 0.14 -0.01 -0.04 2.71 2.67 2h0rB1 ASP 187 HB3 -0.47 -0.01 -0.05 -0.04 2.70 2.12 2h0rB1 TYR 188 H 0.20 0.48 -0.40 -0.55 8.29 8.01 2h0rB1 TYR 188 HA 0.01 0.12 0.76 -0.75 4.56 4.70 2h0rB1 TYR 188 HB2 0.03 0.10 0.16 -0.04 3.06 3.31 2h0rB1 TYR 188 HB3 0.01 -0.11 0.20 -0.04 2.98 3.04 2h0rB1 TYR 188 HD2 0.04 -0.00 -0.09 -0.04 7.15 7.06 2h0rB1 TYR 188 HE2 0.05 -0.00 -0.10 -0.04 6.85 6.76 2h0rB1 THR 189 H 0.03 0.61 -0.20 -0.55 8.28 8.17 2h0rB1 THR 189 HA 0.03 0.25 0.89 -0.75 4.39 4.81 2h0rB1 THR 189 HB 0.00 -0.19 0.08 -0.04 4.32 4.17 2h0rB1 THR 189 HG23 0.04 -0.00 -0.22 -0.04 1.22 1.00 2h0rB1 ARG 190 H -0.01 0.28 0.27 -0.55 8.46 8.44 2h0rB1 ARG 190 HA -0.00 0.19 0.59 -0.75 4.34 4.36 2h0rB1 ARG 190 HB2 -0.00 -0.13 -0.03 -0.04 1.90 1.70 2h0rB1 ARG 190 HB3 0.00 0.17 -0.07 -0.04 1.80 1.87 2h0rB1 ARG 190 HG2 -0.00 0.04 -0.49 -0.04 1.67 1.18 2h0rB1 ARG 190 HG3 0.00 -0.01 -0.27 -0.04 1.67 1.35 2h0rB1 ARG 190 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.11 2h0rB1 ARG 190 HD3 -0.00 -0.05 0.11 -0.04 3.22 3.24 2h0rB1 PRO 191 HA 0.01 -0.28 0.82 -0.51 4.44 4.48 2h0rB1 PRO 191 HB2 0.01 0.03 -0.00 -0.04 2.28 2.28 2h0rB1 PRO 191 HB3 -0.00 -0.04 0.09 -0.04 2.02 2.02 2h0rB1 PRO 191 HG2 0.01 0.19 0.02 -0.04 2.03 2.21 2h0rB1 PRO 191 HG3 -0.00 0.02 0.04 -0.04 2.03 2.06 2h0rB1 PRO 191 HD2 0.00 0.23 0.19 -0.04 3.68 4.06 2h0rB1 PRO 191 HD3 -0.00 0.17 0.10 -0.04 3.65 3.88 2h0rB1 ILE 192 H 0.07 -0.06 0.18 -0.55 8.25 7.90 2h0rB1 ILE 192 HA 0.06 0.21 0.66 -0.75 4.18 4.36 2h0rB1 ILE 192 HB 0.22 -0.15 0.15 -0.04 1.89 2.07 2h0rB1 ILE 192 HG12 0.08 0.18 0.07 -0.04 1.49 1.77 2h0rB1 ILE 192 HG13 0.00 -0.08 0.09 -0.04 1.21 1.18 2h0rB1 ILE 192 HG23 0.21 0.02 -0.14 -0.04 0.93 0.99 2h0rB1 ILE 192 HD13 -0.11 0.00 0.02 -0.04 0.88 0.75 2h0rB1 SER 193 H 0.07 -0.07 -0.09 -0.55 8.46 7.83 2h0rB1 SER 193 HA 0.05 0.10 0.48 -0.75 4.49 4.37 2h0rB1 SER 193 HB2 0.06 0.06 0.10 -0.04 3.95 4.13 2h0rB1 SER 193 HB3 0.03 -0.05 0.16 -0.04 3.93 4.02 2h0rB1 ASP 194 H 0.02 0.22 0.25 -0.55 8.40 8.34 2h0rB1 ASP 194 HA 0.01 0.15 0.54 -0.75 4.63 4.58 2h0rB1 ASP 194 HB2 0.01 0.01 0.14 -0.04 2.71 2.83 2h0rB1 ASP 194 HB3 0.01 0.08 0.15 -0.04 2.70 2.90 2h0rB1 ASP 195 H 0.01 -0.04 -0.33 -0.55 8.40 7.49 2h0rB1 ASP 195 HA 0.00 0.23 0.62 -0.75 4.63 4.72 2h0rB1 ASP 195 HB2 0.00 0.09 0.08 -0.04 2.71 2.84 2h0rB1 ASP 195 HB3 0.00 -0.10 0.15 -0.04 2.70 2.72 2h0rB1 PRO 196 HA -0.00 0.06 0.64 -0.51 4.44 4.63 2h0rB1 PRO 196 HB2 -0.00 0.02 0.25 -0.04 2.28 2.51 2h0rB1 PRO 196 HB3 -0.00 0.06 0.11 -0.04 2.02 2.14 2h0rB1 PRO 196 HG2 0.00 0.02 0.12 -0.04 2.03 2.13 2h0rB1 PRO 196 HG3 0.00 0.15 0.11 -0.04 2.03 2.25 2h0rB1 PRO 196 HD2 -0.00 0.05 0.11 -0.04 3.68 3.80 2h0rB1 PRO 196 HD3 0.00 0.34 0.44 -0.04 3.65 4.39 2h0rB1 GLU 197 H -0.00 0.08 -0.20 -0.55 8.60 7.93 2h0rB1 GLU 197 HA -0.00 0.18 0.53 -0.75 4.29 4.24 2h0rB1 GLU 197 HB2 -0.00 0.17 -0.08 -0.04 2.09 2.13 2h0rB1 GLU 197 HB3 -0.00 -0.06 -0.10 -0.04 1.99 1.78 2h0rB1 GLU 197 HG2 -0.00 0.03 -0.10 -0.04 2.34 2.23 2h0rB1 GLU 197 HG3 -0.01 -0.08 -0.13 -0.04 2.34 2.08 2h0rB1 VAL 198 H -0.01 0.19 0.10 -0.55 8.24 7.97 2h0rB1 VAL 198 HA -0.02 0.11 0.56 -0.75 4.13 4.02 2h0rB1 VAL 198 HB -0.01 0.21 0.23 -0.04 2.12 2.51 2h0rB1 VAL 198 HG13 -0.03 -0.00 -0.02 -0.04 0.97 0.87 2h0rB1 VAL 198 HG23 -0.00 0.01 0.09 -0.04 0.95 1.00 2h0rB1 ILE 199 H -0.01 0.15 -0.11 -0.55 8.25 7.73 2h0rB1 ILE 199 HA -0.02 0.04 0.39 -0.75 4.18 3.83 2h0rB1 ILE 199 HB -0.01 -0.02 -0.03 -0.04 1.89 1.79 2h0rB1 ILE 199 HG12 -0.01 -0.00 0.02 -0.04 1.49 1.45 2h0rB1 ILE 199 HG13 -0.01 -0.04 0.05 -0.04 1.21 1.18 2h0rB1 ILE 199 HG23 -0.01 0.03 -0.16 -0.04 0.93 0.75 2h0rB1 ILE 199 HD13 -0.00 0.03 -0.00 -0.04 0.88 0.86 2h0rB1 ASN 200 H -0.01 0.28 -0.44 -0.55 8.53 7.82 2h0rB1 ASN 200 HA -0.01 0.11 0.63 -0.75 4.76 4.75 2h0rB1 ASN 200 HB2 -0.01 0.14 0.08 -0.04 2.88 3.05 2h0rB1 ASN 200 HB3 -0.00 0.02 0.03 -0.04 2.79 2.79 2h0rB1 ASN 200 HD21 -0.00 0.04 -0.02 -0.04 7.03 7.01 2h0rB1 ASN 200 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 2h0rB1 LYS 201 H -0.02 0.31 -0.04 -0.55 8.42 8.12 2h0rB1 LYS 201 HA -0.01 0.09 0.48 -0.75 4.32 4.12 2h0rB1 LYS 201 HB2 -0.03 0.04 0.17 -0.04 1.87 2.01 2h0rB1 LYS 201 HB3 -0.02 0.02 0.07 -0.04 1.79 1.82 2h0rB1 LYS 201 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 2h0rB1 LYS 201 HG3 -0.01 0.06 0.04 -0.04 1.46 1.51 2h0rB1 LYS 201 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 2h0rB1 LYS 201 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2h0rB1 LYS 201 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 2h0rB1 LYS 201 HE3 -0.01 0.02 0.00 -0.04 2.99 2.95 2h0rB1 VAL 202 H -0.03 0.43 -0.21 -0.55 8.24 7.88 2h0rB1 VAL 202 HA -0.05 0.10 0.56 -0.75 4.13 3.99 2h0rB1 VAL 202 HB -0.04 0.08 0.04 -0.04 2.12 2.16 2h0rB1 VAL 202 HG13 -0.06 -0.00 -0.20 -0.04 0.97 0.67 2h0rB1 VAL 202 HG23 -0.09 0.02 -0.01 -0.04 0.95 0.84 2h0rB1 LYS 203 H -0.02 0.40 -0.15 -0.55 8.42 8.10 2h0rB1 LYS 203 HA -0.00 0.01 0.29 -0.75 4.32 3.86 2h0rB1 LYS 203 HB2 -0.01 0.27 0.23 -0.04 1.87 2.33 2h0rB1 LYS 203 HB3 -0.00 0.02 0.13 -0.04 1.79 1.90 2h0rB1 LYS 203 HG2 0.01 0.01 -0.02 -0.04 1.46 1.41 2h0rB1 LYS 203 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 2h0rB1 LYS 203 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 2h0rB1 LYS 203 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 2h0rB1 LYS 203 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2h0rB1 LYS 203 HE3 0.01 0.07 -0.00 -0.04 2.99 3.03 2h0rB1 GLU 204 H -0.00 0.49 -0.34 -0.55 8.60 8.20 2h0rB1 GLU 204 HA 0.01 0.06 0.50 -0.75 4.29 4.11 2h0rB1 GLU 204 HB2 0.00 0.24 0.17 -0.04 2.09 2.46 2h0rB1 GLU 204 HB3 0.01 0.02 0.02 -0.04 1.99 1.99 2h0rB1 GLU 204 HG2 0.00 -0.00 -0.00 -0.04 2.34 2.30 2h0rB1 GLU 204 HG3 0.01 -0.01 0.04 -0.04 2.34 2.33 2h0rB1 GLU 205 H 0.00 0.37 -0.17 -0.55 8.60 8.25 2h0rB1 GLU 205 HA 0.06 -0.00 0.30 -0.75 4.29 3.89 2h0rB1 GLU 205 HB2 -0.00 0.32 0.28 -0.04 2.09 2.65 2h0rB1 GLU 205 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 2h0rB1 GLU 205 HG2 0.11 -0.01 0.08 -0.04 2.34 2.47 2h0rB1 GLU 205 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 2h0rB1 LEU 206 H 0.01 0.44 -0.48 -0.55 8.37 7.79 2h0rB1 LEU 206 HA -0.00 0.02 0.47 -0.75 4.35 4.08 2h0rB1 LEU 206 HB2 0.00 0.13 0.03 -0.04 1.64 1.76 2h0rB1 LEU 206 HB3 0.00 -0.00 -0.15 -0.04 1.64 1.45 2h0rB1 LEU 206 HG -0.04 0.05 -0.08 -0.04 1.64 1.54 2h0rB1 LEU 206 HD13 -0.02 -0.03 -0.18 -0.04 0.93 0.66 2h0rB1 LEU 206 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.69 2h0rB1 LYS 207 H 0.03 0.36 -0.05 -0.55 8.42 8.21 2h0rB1 LYS 207 HA 0.03 0.31 0.44 -0.75 4.32 4.35 2h0rB1 LYS 207 HB2 0.02 0.06 0.17 -0.04 1.87 2.08 2h0rB1 LYS 207 HB3 0.01 -0.06 0.09 -0.04 1.79 1.80 2h0rB1 LYS 207 HG2 0.01 0.02 0.13 -0.04 1.46 1.58 2h0rB1 LYS 207 HG3 0.01 0.18 0.18 -0.04 1.46 1.80 2h0rB1 LYS 207 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 2h0rB1 LYS 207 HD3 0.01 -0.03 0.05 -0.04 1.68 1.66 2h0rB1 LYS 207 HE2 0.01 -0.06 0.07 -0.04 2.99 2.97 2h0rB1 LYS 207 HE3 0.01 0.07 0.04 -0.04 2.99 3.07 2h0rB1 ALA 208 H 0.06 0.38 -0.33 -0.55 8.40 7.96 2h0rB1 ALA 208 HA -0.01 0.04 0.54 -0.75 4.34 4.16 2h0rB1 ALA 208 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 2h0rB1 HIS 209 H 0.21 0.41 -0.32 -0.55 8.41 8.17 2h0rB1 HIS 209 HA -0.01 0.16 0.84 -0.75 4.63 4.87 2h0rB1 HIS 209 HB2 -0.01 0.06 0.15 -0.04 3.26 3.42 2h0rB1 HIS 209 HB3 -0.01 -0.03 0.20 -0.04 3.20 3.33 2h0rB1 HIS 209 HD2 -0.01 0.01 0.01 -0.04 6.97 6.94 2h0rB1 HIS 209 HE1 -0.01 -0.06 -0.03 -0.04 7.75 7.61 2h0rB1 ASN 210 H 0.04 0.35 -0.61 -0.55 8.53 7.77 2h0rB1 ASN 210 HA 0.02 0.10 0.31 -0.75 4.76 4.43 2h0rB1 ASN 210 HB2 0.01 -0.03 -0.46 -0.04 2.88 2.36 2h0rB1 ASN 210 HB3 0.02 0.06 0.05 -0.04 2.79 2.88 2h0rB1 ASN 210 HD21 0.00 -0.08 0.02 -0.04 7.03 6.93 2h0rB1 ASN 210 HD22 -0.00 0.06 -0.01 -0.04 7.74 7.75 2h0rB1 ILE 211 H 0.06 0.11 -0.74 -0.55 8.25 7.13 2h0rB1 ILE 211 HA 0.01 0.15 0.63 -0.75 4.18 4.21 2h0rB1 ILE 211 HB 0.01 -0.00 -0.11 -0.04 1.89 1.75 2h0rB1 ILE 211 HG12 -0.00 0.01 -0.06 -0.04 1.49 1.41 2h0rB1 ILE 211 HG13 0.04 0.16 -0.06 -0.04 1.21 1.31 2h0rB1 ILE 211 HG23 -0.01 -0.03 -0.33 -0.04 0.93 0.52 2h0rB1 ILE 211 HD13 -0.04 -0.03 -0.16 -0.04 0.88 0.60 2h0rB1 ASN 212 H -0.01 0.49 0.35 -0.55 8.53 8.81 2h0rB1 ASN 212 HA 0.01 0.21 1.10 -0.75 4.76 5.32 2h0rB1 ASN 212 HB2 0.01 -0.08 0.04 -0.04 2.88 2.81 2h0rB1 ASN 212 HB3 0.01 0.13 -0.02 -0.04 2.79 2.86 2h0rB1 ASN 212 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.93 2h0rB1 ASN 212 HD22 0.02 -0.01 -0.06 -0.04 7.74 7.64 2h0rB1 VAL 213 H 0.02 0.20 0.07 -0.55 8.24 7.98 2h0rB1 VAL 213 HA 0.03 0.19 0.67 -0.75 4.13 4.26 2h0rB1 VAL 213 HB 0.02 -0.01 0.22 -0.04 2.12 2.30 2h0rB1 VAL 213 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.86 2h0rB1 VAL 213 HG23 0.01 0.05 -0.14 -0.04 0.95 0.82 2h0rB1 VAL 214 H 0.06 0.28 0.20 -0.55 8.24 8.23 2h0rB1 VAL 214 HA 0.04 0.20 0.95 -0.75 4.13 4.57 2h0rB1 VAL 214 HB 0.08 -0.17 0.06 -0.04 2.12 2.04 2h0rB1 VAL 214 HG13 0.05 0.02 -0.06 -0.04 0.97 0.94 2h0rB1 VAL 214 HG23 0.11 0.03 -0.07 -0.04 0.95 0.98 2h0rB1 ASP 215 H 0.05 0.14 0.14 -0.55 8.40 8.18 2h0rB1 ASP 215 HA 0.05 0.06 0.60 -0.75 4.63 4.58 2h0rB1 ASP 215 HB2 0.04 -0.08 0.19 -0.04 2.71 2.82 2h0rB1 ASP 215 HB3 0.02 0.05 0.02 -0.04 2.70 2.74 2h0rB1 LYS 216 H 0.07 0.12 -0.00 -0.55 8.42 8.05 2h0rB1 LYS 216 HA 0.26 0.23 0.62 -0.75 4.32 4.67 2h0rB1 LYS 216 HB2 0.06 -0.03 -0.03 -0.04 1.87 1.82 2h0rB1 LYS 216 HB3 0.09 0.05 0.04 -0.04 1.79 1.93 2h0rB1 LYS 216 HG2 0.29 0.04 -0.01 -0.04 1.46 1.75 2h0rB1 LYS 216 HG3 0.07 0.01 -0.04 -0.04 1.46 1.46 2h0rB1 LYS 216 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 2h0rB1 LYS 216 HD3 0.08 0.01 -0.02 -0.04 1.68 1.71 2h0rB1 LYS 216 HE2 0.20 0.02 -0.03 -0.04 2.99 3.14 2h0rB1 LYS 216 HE3 0.08 0.00 -0.03 -0.04 2.99 3.00