============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 2 0.900 25.096 27.552 2.818 -99.200 -91.000 PHE 8 1.000 14.567 24.457 14.795 -99.200 -91.000 HIS 32 0.900 22.034 18.363 6.763 -99.200 -91.000 HIS 45 0.900 -5.505 31.573 3.148 -99.200 -91.000 PHE 92 1.000 24.185 24.362 33.084 -99.200 -91.000 PHE 103 1.000 21.943 16.536 20.789 -99.200 -91.000 HIS 116 0.900 9.635 33.291 19.872 -99.200 -91.000 TYR 121 0.840 14.631 33.409 30.108 -99.200 -91.000 PHE 123 1.000 20.334 32.192 21.694 -99.200 -91.000 PHE 143 1.000 28.661 30.517 13.180 -99.200 -91.000 TYR 161 0.840 6.233 40.488 15.431 -99.200 -91.000 TYR 167 0.840 1.083 26.152 17.029 -99.200 -91.000 TYR 171 0.840 1.465 26.550 11.507 -99.200 -91.000 TRP 172 1.040 -5.699 31.030 11.782 -99.200 -91.000 TRP6 172 1.020 -6.053 33.045 12.959 -99.200 -91.000 TRP 194 1.040 4.101 30.554 7.607 -99.200 -91.000 TRP6 194 1.020 4.693 32.841 7.536 -99.200 -91.000 TRP 202 1.040 16.453 37.204 8.611 -99.200 -91.000 TRP6 202 1.020 16.887 36.807 10.899 -99.200 -91.000 HIS 206 0.900 19.803 39.203 9.343 -99.200 -91.000 PHE 210 1.000 25.774 30.568 23.713 -99.200 -91.000 TYR 217 0.840 22.814 35.340 36.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o4iA1 GLY 9 HA2 -0.07 -0.00 0.12 -0.51 4.01 3.56 2o4iA1 GLY 9 HA3 -0.01 -0.06 0.19 -0.51 4.01 3.62 2o4iA1 HIS 10 H -0.08 0.24 -0.02 -0.55 8.41 8.01 2o4iA1 HIS 10 HA -0.11 -0.02 0.44 -0.75 4.63 4.18 2o4iA1 HIS 10 HB2 -0.06 0.11 -0.39 -0.04 3.26 2.88 2o4iA1 HIS 10 HB3 -0.05 -0.04 -0.06 -0.04 3.20 3.01 2o4iA1 HIS 10 HD2 -0.05 0.10 0.11 -0.04 6.97 7.08 2o4iA1 HIS 10 HE1 -0.03 -0.05 -0.03 -0.04 7.75 7.60 2o4iA1 MET 11 H -0.33 0.11 0.09 -0.55 8.47 7.79 2o4iA1 MET 11 HA -0.13 0.24 0.50 -0.75 4.52 4.38 2o4iA1 MET 11 HB2 -0.18 -0.03 0.06 -0.04 2.15 1.96 2o4iA1 MET 11 HB3 -0.13 -0.03 -0.10 -0.04 2.03 1.73 2o4iA1 MET 11 HG2 -0.27 -0.00 -0.06 -0.04 2.63 2.25 2o4iA1 MET 11 HG3 -0.18 -0.02 -0.16 -0.04 2.56 2.16 2o4iA1 MET 11 HE3 -1.12 0.01 -0.15 -0.04 2.10 0.81 2o4iA1 GLN 12 H -0.05 0.54 0.24 -0.55 8.47 8.66 2o4iA1 GLN 12 HA -0.16 0.04 0.71 -0.75 4.36 4.20 2o4iA1 GLN 12 HB2 0.02 0.23 -0.30 -0.04 2.15 2.05 2o4iA1 GLN 12 HB3 0.03 -0.14 -0.03 -0.04 2.02 1.84 2o4iA1 GLN 12 HG2 0.03 0.15 -0.07 -0.04 2.40 2.47 2o4iA1 GLN 12 HG3 0.05 0.11 -0.06 -0.04 2.39 2.46 2o4iA1 GLN 12 HE21 0.12 -0.08 -0.10 -0.04 6.97 6.88 2o4iA1 GLN 12 HE22 0.14 0.13 -0.21 -0.04 7.69 7.70 2o4iA1 THR 13 H -0.05 0.28 0.06 -0.55 8.28 8.02 2o4iA1 THR 13 HA -0.06 0.13 0.88 -0.75 4.39 4.58 2o4iA1 THR 13 HB 0.01 -0.01 -0.05 -0.04 4.32 4.24 2o4iA1 THR 13 HG23 0.04 -0.03 -0.38 -0.04 1.22 0.80 2o4iA1 LEU 14 H -0.07 0.48 0.15 -0.55 8.37 8.38 2o4iA1 LEU 14 HA -0.15 0.15 0.83 -0.75 4.35 4.43 2o4iA1 LEU 14 HB2 -0.24 0.05 0.13 -0.04 1.64 1.54 2o4iA1 LEU 14 HB3 -0.56 -0.01 -0.06 -0.04 1.64 0.97 2o4iA1 LEU 14 HG -0.09 -0.03 -0.11 -0.04 1.64 1.36 2o4iA1 LEU 14 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 2o4iA1 LEU 14 HD23 -0.08 -0.00 -0.11 -0.04 0.89 0.65 2o4iA1 ILE 15 H -0.11 0.55 0.12 -0.55 8.25 8.26 2o4iA1 ILE 15 HA 0.01 0.20 0.74 -0.75 4.18 4.38 2o4iA1 ILE 15 HB 0.02 -0.05 -0.01 -0.04 1.89 1.81 2o4iA1 ILE 15 HG12 0.09 -0.01 -0.22 -0.04 1.49 1.30 2o4iA1 ILE 15 HG13 0.02 0.07 -0.25 -0.04 1.21 1.00 2o4iA1 ILE 15 HG23 0.13 -0.02 -0.27 -0.04 0.93 0.73 2o4iA1 ILE 15 HD13 0.09 0.01 -0.13 -0.04 0.88 0.81 2o4iA1 PHE 16 H 0.15 0.71 0.22 -0.55 8.34 8.87 2o4iA1 PHE 16 HA 0.11 0.09 0.75 -0.75 4.62 4.82 2o4iA1 PHE 16 HB2 0.07 0.03 0.22 -0.04 3.15 3.43 2o4iA1 PHE 16 HB3 0.07 -0.02 0.06 -0.04 3.06 3.13 2o4iA1 PHE 16 HD2 0.09 0.08 0.01 -0.04 7.28 7.41 2o4iA1 PHE 16 HE2 0.08 -0.00 -0.06 -0.04 7.38 7.35 2o4iA1 PHE 16 HZ 0.08 0.03 -0.08 -0.04 7.32 7.30 2o4iA1 LEU 17 H 0.23 0.87 0.53 -0.55 8.37 9.44 2o4iA1 LEU 17 HA 0.12 0.36 1.04 -0.75 4.35 5.11 2o4iA1 LEU 17 HB2 0.13 0.02 -0.12 -0.04 1.64 1.63 2o4iA1 LEU 17 HB3 0.23 -0.07 0.00 -0.04 1.64 1.76 2o4iA1 LEU 17 HG 0.13 0.01 -0.10 -0.04 1.64 1.64 2o4iA1 LEU 17 HD13 0.19 -0.03 -0.29 -0.04 0.93 0.76 2o4iA1 LEU 17 HD23 0.07 -0.03 -0.04 -0.04 0.89 0.85 2o4iA1 ASP 18 H 0.08 0.49 0.36 -0.55 8.40 8.78 2o4iA1 ASP 18 HA 0.09 -0.02 0.42 -0.75 4.63 4.36 2o4iA1 ASP 18 HB2 0.07 0.09 0.02 -0.04 2.71 2.86 2o4iA1 ASP 18 HB3 0.05 0.11 0.05 -0.04 2.70 2.87 2o4iA1 LEU 19 H 0.11 0.17 0.20 -0.55 8.37 8.30 2o4iA1 LEU 19 HA 0.07 0.26 1.14 -0.75 4.35 5.07 2o4iA1 LEU 19 HB2 0.13 -0.06 -0.01 -0.04 1.64 1.66 2o4iA1 LEU 19 HB3 0.08 0.08 0.05 -0.04 1.64 1.81 2o4iA1 LEU 19 HG 0.09 -0.10 -0.10 -0.04 1.64 1.48 2o4iA1 LEU 19 HD13 0.03 0.01 -0.04 -0.04 0.93 0.90 2o4iA1 LEU 19 HD23 0.09 0.05 -0.14 -0.04 0.89 0.84 2o4iA1 GLU 20 H 0.07 0.80 0.38 -0.55 8.60 9.30 2o4iA1 GLU 20 HA 0.08 0.13 0.80 -0.75 4.29 4.56 2o4iA1 GLU 20 HB2 0.04 -0.03 0.10 -0.04 2.09 2.16 2o4iA1 GLU 20 HB3 0.04 0.09 0.02 -0.04 1.99 2.10 2o4iA1 GLU 20 HG2 0.03 -0.06 -0.29 -0.04 2.34 1.97 2o4iA1 GLU 20 HG3 0.02 -0.00 -0.16 -0.04 2.34 2.15 2o4iA1 ALA 21 H 0.11 0.21 0.11 -0.55 8.40 8.28 2o4iA1 ALA 21 HA 0.07 0.09 0.98 -0.75 4.34 4.73 2o4iA1 ALA 21 HB3 0.14 0.00 -0.13 -0.04 1.41 1.39 2o4iA1 THR 22 H 0.06 0.28 0.22 -0.55 8.28 8.29 2o4iA1 THR 22 HA 0.04 0.10 0.55 -0.75 4.39 4.32 2o4iA1 THR 22 HB 0.02 0.07 0.09 -0.04 4.32 4.46 2o4iA1 THR 22 HG23 0.03 0.09 -0.03 -0.04 1.22 1.27 2o4iA1 GLY 23 H 0.09 0.16 -0.12 -0.55 8.43 8.01 2o4iA1 GLY 23 HA2 0.05 0.02 0.29 -0.51 4.01 3.85 2o4iA1 GLY 23 HA3 0.04 0.09 0.42 -0.51 4.01 4.06 2o4iA1 LEU 24 H 0.05 0.09 0.12 -0.55 8.37 8.07 2o4iA1 LEU 24 HA 0.17 0.17 0.51 -0.75 4.35 4.45 2o4iA1 LEU 24 HB2 0.04 -0.05 0.08 -0.04 1.64 1.66 2o4iA1 LEU 24 HB3 0.05 0.07 0.15 -0.04 1.64 1.87 2o4iA1 LEU 24 HG 0.01 -0.07 0.06 -0.04 1.64 1.60 2o4iA1 LEU 24 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2o4iA1 LEU 24 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.80 2o4iA1 PRO 25 HA 0.09 0.11 0.40 -0.51 4.44 4.53 2o4iA1 PRO 25 HB2 0.08 0.02 0.07 -0.04 2.28 2.41 2o4iA1 PRO 25 HB3 0.09 0.13 0.13 -0.04 2.02 2.32 2o4iA1 PRO 25 HG2 0.16 0.10 0.14 -0.04 2.03 2.40 2o4iA1 PRO 25 HG3 0.28 0.08 0.17 -0.04 2.03 2.52 2o4iA1 PRO 25 HD2 0.11 0.07 0.22 -0.04 3.68 4.05 2o4iA1 PRO 25 HD3 0.32 0.11 0.24 -0.04 3.65 4.28 2o4iA1 SER 26 H 0.04 0.06 -0.22 -0.55 8.46 7.80 2o4iA1 SER 26 HA 0.00 0.14 0.38 -0.75 4.49 4.26 2o4iA1 SER 26 HB2 0.00 0.05 0.05 -0.04 3.95 4.01 2o4iA1 SER 26 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 2o4iA1 SER 27 H 0.01 0.32 -0.46 -0.55 8.46 7.78 2o4iA1 SER 27 HA -0.04 0.17 0.66 -0.75 4.49 4.53 2o4iA1 SER 27 HB2 -0.01 0.02 0.05 -0.04 3.95 3.97 2o4iA1 SER 27 HB3 -0.00 -0.12 -0.00 -0.04 3.93 3.77 2o4iA1 ARG 28 H -0.08 0.42 -0.37 -0.55 8.46 7.88 2o4iA1 ARG 28 HA -0.35 0.06 0.28 -0.75 4.34 3.58 2o4iA1 ARG 28 HB2 -0.25 0.10 -0.09 -0.04 1.90 1.62 2o4iA1 ARG 28 HB3 -0.68 -0.03 0.09 -0.04 1.80 1.14 2o4iA1 ARG 28 HG2 -0.63 0.00 -0.02 -0.04 1.67 0.98 2o4iA1 ARG 28 HG3 -0.23 0.05 -0.16 -0.04 1.67 1.28 2o4iA1 ARG 28 HD2 -0.18 -0.01 -0.04 -0.04 3.22 2.94 2o4iA1 ARG 28 HD3 -0.19 -0.00 -0.07 -0.04 3.22 2.91 2o4iA1 PRO 29 HA 0.02 0.12 0.17 -0.51 4.44 4.24 2o4iA1 PRO 29 HB2 0.06 -0.13 -0.06 -0.04 2.28 2.11 2o4iA1 PRO 29 HB3 0.07 -0.07 -0.18 -0.04 2.02 1.81 2o4iA1 PRO 29 HG2 0.02 -0.02 -0.15 -0.04 2.03 1.84 2o4iA1 PRO 29 HG3 0.11 0.09 -0.35 -0.04 2.03 1.83 2o4iA1 PRO 29 HD2 0.17 0.10 0.05 -0.04 3.68 3.96 2o4iA1 PRO 29 HD3 0.04 0.16 -0.02 -0.04 3.65 3.78 2o4iA1 GLU 30 H 0.04 0.07 0.19 -0.55 8.60 8.35 2o4iA1 GLU 30 HA 0.00 0.21 0.71 -0.75 4.29 4.47 2o4iA1 GLU 30 HB2 0.03 -0.06 0.07 -0.04 2.09 2.08 2o4iA1 GLU 30 HB3 0.02 0.04 0.06 -0.04 1.99 2.07 2o4iA1 GLU 30 HG2 0.05 0.12 -0.00 -0.04 2.34 2.47 2o4iA1 GLU 30 HG3 0.05 0.10 -0.35 -0.04 2.34 2.10 2o4iA1 VAL 31 H -0.04 0.18 0.07 -0.55 8.24 7.90 2o4iA1 VAL 31 HA 0.05 0.01 0.36 -0.75 4.13 3.79 2o4iA1 VAL 31 HB 0.12 0.01 0.04 -0.04 2.12 2.25 2o4iA1 VAL 31 HG13 0.12 0.02 -0.23 -0.04 0.97 0.84 2o4iA1 VAL 31 HG23 -0.04 0.00 -0.08 -0.04 0.95 0.79 2o4iA1 THR 32 H 0.06 0.54 0.54 -0.55 8.28 8.87 2o4iA1 THR 32 HA 0.05 0.34 0.85 -0.75 4.39 4.88 2o4iA1 THR 32 HB 0.03 -0.01 0.02 -0.04 4.32 4.33 2o4iA1 THR 32 HG23 0.04 -0.01 -0.17 -0.04 1.22 1.04 2o4iA1 GLU 33 H 0.06 0.41 0.31 -0.55 8.60 8.84 2o4iA1 GLU 33 HA 0.04 0.20 0.72 -0.75 4.29 4.49 2o4iA1 GLU 33 HB2 0.03 0.12 -0.14 -0.04 2.09 2.06 2o4iA1 GLU 33 HB3 0.03 -0.17 0.05 -0.04 1.99 1.86 2o4iA1 GLU 33 HG2 0.01 0.03 -0.00 -0.04 2.34 2.34 2o4iA1 GLU 33 HG3 0.01 0.15 0.08 -0.04 2.34 2.54 2o4iA1 LEU 34 H 0.02 0.66 0.37 -0.55 8.37 8.87 2o4iA1 LEU 34 HA 0.04 0.19 0.98 -0.75 4.35 4.82 2o4iA1 LEU 34 HB2 0.05 0.01 0.09 -0.04 1.64 1.75 2o4iA1 LEU 34 HB3 0.08 -0.04 -0.11 -0.04 1.64 1.53 2o4iA1 LEU 34 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 2o4iA1 LEU 34 HD13 -0.06 0.02 -0.40 -0.04 0.93 0.44 2o4iA1 LEU 34 HD23 0.03 0.00 -0.12 -0.04 0.89 0.76 2o4iA1 CYS 35 H 0.03 0.43 0.29 -0.55 8.50 8.70 2o4iA1 CYS 35 HA -0.04 0.32 0.94 -0.75 4.58 5.05 2o4iA1 CYS 35 HB2 0.00 -0.13 -0.26 -0.04 2.97 2.53 2o4iA1 CYS 35 HB3 0.02 0.08 -0.14 -0.04 2.97 2.90 2o4iA1 LEU 36 H -0.12 0.57 0.33 -0.55 8.37 8.61 2o4iA1 LEU 36 HA 0.05 0.28 0.96 -0.75 4.35 4.88 2o4iA1 LEU 36 HB2 -0.39 -0.01 0.09 -0.04 1.64 1.30 2o4iA1 LEU 36 HB3 -0.02 0.02 -0.10 -0.04 1.64 1.50 2o4iA1 LEU 36 HG 0.01 0.02 -0.09 -0.04 1.64 1.54 2o4iA1 LEU 36 HD13 -0.06 -0.02 -0.29 -0.04 0.93 0.52 2o4iA1 LEU 36 HD23 -0.08 0.01 -0.10 -0.04 0.89 0.68 2o4iA1 LEU 37 H 0.17 0.37 0.10 -0.55 8.37 8.46 2o4iA1 LEU 37 HA 0.19 0.22 0.93 -0.75 4.35 4.94 2o4iA1 LEU 37 HB2 0.12 -0.05 -0.16 -0.04 1.64 1.50 2o4iA1 LEU 37 HB3 0.26 -0.04 0.18 -0.04 1.64 2.00 2o4iA1 LEU 37 HG 0.21 0.04 -0.19 -0.04 1.64 1.66 2o4iA1 LEU 37 HD13 0.11 0.06 -0.10 -0.04 0.93 0.95 2o4iA1 LEU 37 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 2o4iA1 ALA 38 H 0.31 0.45 0.14 -0.55 8.40 8.75 2o4iA1 ALA 38 HA 0.13 0.08 0.60 -0.75 4.34 4.40 2o4iA1 ALA 38 HB3 0.10 -0.03 -0.01 -0.04 1.41 1.44 2o4iA1 VAL 39 H 0.09 0.54 0.25 -0.55 8.24 8.56 2o4iA1 VAL 39 HA 0.13 0.12 0.84 -0.75 4.13 4.47 2o4iA1 VAL 39 HB 0.31 0.02 0.12 -0.04 2.12 2.52 2o4iA1 VAL 39 HG13 0.16 0.06 -0.08 -0.04 0.97 1.07 2o4iA1 VAL 39 HG23 0.24 0.02 -0.25 -0.04 0.95 0.91 2o4iA1 HIS 40 H 0.18 0.18 0.17 -0.55 8.41 8.39 2o4iA1 HIS 40 HA 0.02 0.23 0.66 -0.75 4.63 4.78 2o4iA1 HIS 40 HB2 0.02 0.06 0.16 -0.04 3.26 3.46 2o4iA1 HIS 40 HB3 0.03 -0.13 0.11 -0.04 3.20 3.17 2o4iA1 HIS 40 HD2 0.01 0.04 0.05 -0.04 6.97 7.02 2o4iA1 HIS 40 HE1 0.02 0.01 0.06 -0.04 7.75 7.80 2o4iA1 ARG 41 H -0.68 0.86 0.35 -0.55 8.46 8.43 2o4iA1 ARG 41 HA -0.09 0.05 0.41 -0.75 4.34 3.95 2o4iA1 ARG 41 HB2 -0.20 0.23 0.17 -0.04 1.90 2.06 2o4iA1 ARG 41 HB3 -0.44 -0.02 0.26 -0.04 1.80 1.57 2o4iA1 ARG 41 HG2 -0.04 -0.06 -0.31 -0.04 1.67 1.21 2o4iA1 ARG 41 HG3 -0.05 -0.04 -0.05 -0.04 1.67 1.48 2o4iA1 ARG 41 HD2 -0.01 0.00 0.00 -0.04 3.22 3.18 2o4iA1 ARG 41 HD3 0.06 -0.05 -0.04 -0.04 3.22 3.14 2o4iA1 ARG 42 H 0.05 0.14 -0.10 -0.55 8.46 8.00 2o4iA1 ARG 42 HA 0.07 0.06 0.31 -0.75 4.34 4.02 2o4iA1 ARG 42 HB2 0.27 0.01 -0.01 -0.04 1.90 2.13 2o4iA1 ARG 42 HB3 0.11 0.03 0.06 -0.04 1.80 1.96 2o4iA1 ARG 42 HG2 0.11 0.03 0.02 -0.04 1.67 1.79 2o4iA1 ARG 42 HG3 0.21 -0.03 0.08 -0.04 1.67 1.89 2o4iA1 ARG 42 HD2 0.17 0.03 0.02 -0.04 3.22 3.40 2o4iA1 ARG 42 HD3 0.20 0.00 0.02 -0.04 3.22 3.40 2o4iA1 ALA 43 H 0.15 0.15 -0.47 -0.55 8.40 7.69 2o4iA1 ALA 43 HA 0.08 0.06 0.56 -0.75 4.34 4.28 2o4iA1 ALA 43 HB3 0.11 0.04 0.08 -0.04 1.41 1.60 2o4iA1 LEU 44 H 0.08 0.31 -0.16 -0.55 8.37 8.06 2o4iA1 LEU 44 HA 0.08 0.14 0.40 -0.75 4.35 4.22 2o4iA1 LEU 44 HB2 0.08 0.10 0.09 -0.04 1.64 1.87 2o4iA1 LEU 44 HB3 0.09 -0.06 -0.13 -0.04 1.64 1.50 2o4iA1 LEU 44 HG 0.18 -0.01 -0.07 -0.04 1.64 1.69 2o4iA1 LEU 44 HD13 0.23 -0.02 -0.07 -0.04 0.93 1.04 2o4iA1 LEU 44 HD23 0.15 0.02 -0.11 -0.04 0.89 0.92 2o4iA1 GLU 45 H 0.05 0.35 -0.08 -0.55 8.60 8.37 2o4iA1 GLU 45 HA 0.03 -0.05 0.39 -0.75 4.29 3.91 2o4iA1 GLU 45 HB2 0.04 -0.01 0.09 -0.04 2.09 2.18 2o4iA1 GLU 45 HB3 0.03 -0.03 -0.00 -0.04 1.99 1.95 2o4iA1 GLU 45 HG2 0.03 -0.05 -0.00 -0.04 2.34 2.27 2o4iA1 GLU 45 HG3 0.02 0.15 -0.06 -0.04 2.34 2.41 2o4iA1 ASN 46 H 0.05 0.45 -0.36 -0.55 8.53 8.12 2o4iA1 ASN 46 HA 0.03 0.03 0.69 -0.75 4.76 4.75 2o4iA1 ASN 46 HB2 0.04 0.12 0.25 -0.04 2.88 3.25 2o4iA1 ASN 46 HB3 0.03 -0.07 0.16 -0.04 2.79 2.87 2o4iA1 ASN 46 HD21 0.03 -0.08 0.01 -0.04 7.03 6.95 2o4iA1 ASN 46 HD22 0.04 -0.01 0.03 -0.04 7.74 7.76 2o4iA1 THR 47 H 0.03 0.47 -0.10 -0.55 8.28 8.14 2o4iA1 THR 47 HA 0.03 0.02 0.59 -0.75 4.39 4.28 2o4iA1 THR 47 HB 0.04 0.04 -0.02 -0.04 4.32 4.34 2o4iA1 THR 47 HG23 0.04 0.02 0.05 -0.04 1.22 1.30 2o4iA1 SER 48 H 0.03 0.11 0.12 -0.55 8.46 8.17 2o4iA1 SER 48 HA 0.01 -0.03 0.48 -0.75 4.49 4.20 2o4iA1 SER 48 HB2 0.03 0.05 0.05 -0.04 3.95 4.04 2o4iA1 SER 48 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 2o4iA1 ILE 49 H -0.00 0.03 0.24 -0.55 8.25 7.97 2o4iA1 ILE 49 HA -0.04 0.20 0.74 -0.75 4.18 4.34 2o4iA1 ILE 49 HB -0.03 -0.09 0.19 -0.04 1.89 1.91 2o4iA1 ILE 49 HG12 -0.06 0.05 0.11 -0.04 1.49 1.56 2o4iA1 ILE 49 HG13 -0.03 0.00 0.15 -0.04 1.21 1.29 2o4iA1 ILE 49 HG23 -0.11 0.01 -0.11 -0.04 0.93 0.69 2o4iA1 ILE 49 HD13 -0.06 -0.02 0.05 -0.04 0.88 0.81 2o4iA1 SER 50 H -0.00 0.43 0.29 -0.55 8.46 8.63 2o4iA1 SER 50 HA 0.11 -0.01 0.33 -0.75 4.49 4.17 2o4iA1 SER 50 HB2 0.31 -0.04 0.27 -0.04 3.95 4.46 2o4iA1 SER 50 HB3 0.34 0.03 0.06 -0.04 3.93 4.32 2o4iA1 GLN 51 H 0.04 0.16 0.35 -0.55 8.47 8.47 2o4iA1 GLN 51 HA -0.03 0.18 0.92 -0.75 4.36 4.68 2o4iA1 GLN 51 HB2 -0.01 0.01 0.11 -0.04 2.15 2.22 2o4iA1 GLN 51 HB3 -0.03 -0.12 0.07 -0.04 2.02 1.90 2o4iA1 GLN 51 HG2 -0.03 0.03 -0.02 -0.04 2.40 2.33 2o4iA1 GLN 51 HG3 -0.02 0.12 -0.22 -0.04 2.39 2.22 2o4iA1 GLN 51 HE21 -0.01 -0.06 0.00 -0.04 6.97 6.86 2o4iA1 GLN 51 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.65 2o4iA1 GLY 52 H -0.17 0.03 0.08 -0.55 8.43 7.83 2o4iA1 GLY 52 HA2 -0.10 -0.08 0.32 -0.51 4.01 3.64 2o4iA1 GLY 52 HA3 -0.02 0.22 0.64 -0.51 4.01 4.34 2o4iA1 HIS 53 H 0.04 0.12 -0.01 -0.55 8.41 8.03 2o4iA1 HIS 53 HA 0.11 0.23 0.83 -0.75 4.63 5.05 2o4iA1 HIS 53 HB2 0.02 -0.07 0.16 -0.04 3.26 3.33 2o4iA1 HIS 53 HB3 0.02 0.02 0.04 -0.04 3.20 3.24 2o4iA1 HIS 53 HD2 0.03 -0.06 -0.03 -0.04 6.97 6.87 2o4iA1 HIS 53 HE1 0.09 0.04 -0.02 -0.04 7.75 7.81 2o4iA1 PRO 54 HA 0.28 0.14 0.31 -0.51 4.44 4.66 2o4iA1 PRO 54 HB2 0.32 0.27 -0.10 -0.04 2.28 2.73 2o4iA1 PRO 54 HB3 0.45 -0.05 -0.03 -0.04 2.02 2.36 2o4iA1 PRO 54 HG2 0.12 0.01 -0.07 -0.04 2.03 2.05 2o4iA1 PRO 54 HG3 0.11 -0.00 0.02 -0.04 2.03 2.12 2o4iA1 PRO 54 HD2 0.06 0.02 0.25 -0.04 3.68 3.96 2o4iA1 PRO 54 HD3 0.01 0.03 0.23 -0.04 3.65 3.88 2o4iA1 PRO 55 HA 0.09 0.18 0.55 -0.51 4.44 4.76 2o4iA1 PRO 55 HB2 0.25 0.03 -0.09 -0.04 2.28 2.43 2o4iA1 PRO 55 HB3 0.12 -0.01 -0.30 -0.04 2.02 1.79 2o4iA1 PRO 55 HG2 0.15 -0.00 -0.02 -0.04 2.03 2.11 2o4iA1 PRO 55 HG3 0.14 -0.00 0.02 -0.04 2.03 2.15 2o4iA1 PRO 55 HD2 0.19 0.16 0.27 -0.04 3.68 4.25 2o4iA1 PRO 55 HD3 0.17 0.11 0.18 -0.04 3.65 4.07 2o4iA1 PRO 56 HA 0.05 0.06 0.49 -0.51 4.44 4.53 2o4iA1 PRO 56 HB2 0.01 0.05 -0.08 -0.04 2.28 2.21 2o4iA1 PRO 56 HB3 0.03 -0.03 0.06 -0.04 2.02 2.04 2o4iA1 PRO 56 HG2 0.04 0.01 -0.02 -0.04 2.03 2.02 2o4iA1 PRO 56 HG3 0.03 -0.03 0.05 -0.04 2.03 2.04 2o4iA1 PRO 56 HD2 0.08 0.13 0.25 -0.04 3.68 4.10 2o4iA1 PRO 56 HD3 0.06 0.14 0.23 -0.04 3.65 4.03 2o4iA1 VAL 57 H -0.08 0.04 0.08 -0.55 8.24 7.73 2o4iA1 VAL 57 HA -0.81 0.15 0.44 -0.75 4.13 3.15 2o4iA1 VAL 57 HB -0.11 -0.08 0.08 -0.04 2.12 1.97 2o4iA1 VAL 57 HG13 -0.18 0.02 -0.13 -0.04 0.97 0.64 2o4iA1 VAL 57 HG23 -0.23 -0.01 -0.02 -0.04 0.95 0.65 2o4iA1 PRO 58 HA -0.02 -0.04 0.34 -0.51 4.44 4.21 2o4iA1 PRO 58 HB2 0.00 -0.03 -0.07 -0.04 2.28 2.14 2o4iA1 PRO 58 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 2o4iA1 PRO 58 HG2 0.13 0.05 -0.08 -0.04 2.03 2.10 2o4iA1 PRO 58 HG3 0.12 0.11 0.04 -0.04 2.03 2.26 2o4iA1 PRO 58 HD2 -0.35 -0.02 0.14 -0.04 3.68 3.40 2o4iA1 PRO 58 HD3 -0.43 0.25 0.23 -0.04 3.65 3.66 2o4iA1 ARG 59 H -0.01 0.03 0.14 -0.55 8.46 8.08 2o4iA1 ARG 59 HA -0.02 0.07 0.48 -0.75 4.34 4.12 2o4iA1 ARG 59 HB2 -0.00 -0.05 0.13 -0.04 1.90 1.94 2o4iA1 ARG 59 HB3 0.00 -0.04 0.07 -0.04 1.80 1.80 2o4iA1 ARG 59 HG2 0.00 0.24 -0.03 -0.04 1.67 1.84 2o4iA1 ARG 59 HG3 -0.00 -0.07 0.04 -0.04 1.67 1.59 2o4iA1 ARG 59 HD2 0.01 -0.06 -0.00 -0.04 3.22 3.12 2o4iA1 ARG 59 HD3 0.01 0.05 -0.05 -0.04 3.22 3.19 2o4iA1 PRO 60 HA -0.01 0.11 0.49 -0.51 4.44 4.52 2o4iA1 PRO 60 HB2 0.00 0.04 -0.05 -0.04 2.28 2.23 2o4iA1 PRO 60 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.00 2o4iA1 PRO 60 HG2 -0.02 -0.05 0.04 -0.04 2.03 1.96 2o4iA1 PRO 60 HG3 -0.04 0.05 0.04 -0.04 2.03 2.04 2o4iA1 PRO 60 HD2 -0.01 0.01 0.17 -0.04 3.68 3.81 2o4iA1 PRO 60 HD3 -0.03 0.22 0.21 -0.04 3.65 4.01 2o4iA1 PRO 61 HA 0.03 0.07 0.41 -0.51 4.44 4.44 2o4iA1 PRO 61 HB2 0.06 0.03 -0.17 -0.04 2.28 2.16 2o4iA1 PRO 61 HB3 0.06 0.03 0.07 -0.04 2.02 2.13 2o4iA1 PRO 61 HG2 0.09 -0.05 -0.07 -0.04 2.03 1.96 2o4iA1 PRO 61 HG3 0.06 0.20 -0.06 -0.04 2.03 2.19 2o4iA1 PRO 61 HD2 0.04 0.04 0.07 -0.04 3.68 3.79 2o4iA1 PRO 61 HD3 0.02 0.16 0.14 -0.04 3.65 3.92 2o4iA1 ARG 62 H 0.03 0.08 0.13 -0.55 8.46 8.14 2o4iA1 ARG 62 HA 0.02 0.13 0.39 -0.75 4.34 4.13 2o4iA1 ARG 62 HB2 0.02 0.04 0.12 -0.04 1.90 2.04 2o4iA1 ARG 62 HB3 0.02 -0.10 0.18 -0.04 1.80 1.86 2o4iA1 ARG 62 HG2 0.01 -0.03 0.00 -0.04 1.67 1.61 2o4iA1 ARG 62 HG3 0.01 -0.02 -0.19 -0.04 1.67 1.44 2o4iA1 ARG 62 HD2 0.02 0.06 0.06 -0.04 3.22 3.32 2o4iA1 ARG 62 HD3 0.01 0.01 0.01 -0.04 3.22 3.22 2o4iA1 VAL 63 H 0.03 0.04 0.03 -0.55 8.24 7.79 2o4iA1 VAL 63 HA 0.02 0.07 0.49 -0.75 4.13 3.96 2o4iA1 VAL 63 HB 0.02 -0.04 0.18 -0.04 2.12 2.25 2o4iA1 VAL 63 HG13 -0.00 -0.00 -0.09 -0.04 0.97 0.83 2o4iA1 VAL 63 HG23 0.00 -0.00 0.03 -0.04 0.95 0.94 2o4iA1 VAL 64 H 0.04 0.27 0.19 -0.55 8.24 8.19 2o4iA1 VAL 64 HA 0.07 0.12 0.80 -0.75 4.13 4.36 2o4iA1 VAL 64 HB 0.06 0.02 -0.05 -0.04 2.12 2.11 2o4iA1 VAL 64 HG13 0.11 0.03 -0.26 -0.04 0.97 0.81 2o4iA1 VAL 64 HG23 0.07 -0.04 -0.50 -0.04 0.95 0.44 2o4iA1 ASP 65 H 0.07 0.27 0.17 -0.55 8.40 8.36 2o4iA1 ASP 65 HA 0.09 0.11 0.81 -0.75 4.63 4.88 2o4iA1 ASP 65 HB2 -0.06 -0.03 0.11 -0.04 2.71 2.68 2o4iA1 ASP 65 HB3 -0.13 0.01 -0.04 -0.04 2.70 2.50 2o4iA1 LYS 66 H 0.22 0.24 0.23 -0.55 8.42 8.56 2o4iA1 LYS 66 HA 0.20 0.23 0.97 -0.75 4.32 4.96 2o4iA1 LYS 66 HB2 0.10 0.08 -0.19 -0.04 1.87 1.82 2o4iA1 LYS 66 HB3 0.08 -0.02 0.03 -0.04 1.79 1.85 2o4iA1 LYS 66 HG2 0.03 -0.10 -0.19 -0.04 1.46 1.16 2o4iA1 LYS 66 HG3 0.04 0.10 0.06 -0.04 1.46 1.63 2o4iA1 LYS 66 HD2 0.02 -0.09 -0.08 -0.04 1.69 1.50 2o4iA1 LYS 66 HD3 0.05 0.05 -0.07 -0.04 1.68 1.67 2o4iA1 LYS 66 HE2 0.04 0.06 -0.06 -0.04 2.99 2.99 2o4iA1 LYS 66 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.86 2o4iA1 LEU 67 H -0.08 0.70 0.26 -0.55 8.37 8.70 2o4iA1 LEU 67 HA -0.07 0.12 0.72 -0.75 4.35 4.36 2o4iA1 LEU 67 HB2 -0.60 0.09 -0.11 -0.04 1.64 0.99 2o4iA1 LEU 67 HB3 -0.75 -0.08 0.09 -0.04 1.64 0.86 2o4iA1 LEU 67 HG -0.20 -0.06 -0.34 -0.04 1.64 1.00 2o4iA1 LEU 67 HD13 -0.07 0.01 -0.02 -0.04 0.93 0.81 2o4iA1 LEU 67 HD23 -0.33 -0.01 -0.11 -0.04 0.89 0.40 2o4iA1 SER 68 H -0.04 0.25 0.13 -0.55 8.46 8.26 2o4iA1 SER 68 HA -0.04 0.23 1.13 -0.75 4.49 5.06 2o4iA1 SER 68 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.89 2o4iA1 SER 68 HB3 -0.01 0.02 0.15 -0.04 3.93 4.05 2o4iA1 LEU 69 H -0.03 0.64 0.34 -0.55 8.37 8.77 2o4iA1 LEU 69 HA -0.03 0.18 0.98 -0.75 4.35 4.73 2o4iA1 LEU 69 HB2 -0.05 -0.06 -0.01 -0.04 1.64 1.48 2o4iA1 LEU 69 HB3 -0.04 0.09 -0.08 -0.04 1.64 1.56 2o4iA1 LEU 69 HG -0.07 -0.03 -0.43 -0.04 1.64 1.07 2o4iA1 LEU 69 HD13 -0.09 -0.01 -0.11 -0.04 0.93 0.67 2o4iA1 LEU 69 HD23 -0.04 0.02 0.03 -0.04 0.89 0.87 2o4iA1 CYS 70 H -0.01 0.20 0.20 -0.55 8.50 8.35 2o4iA1 CYS 70 HA 0.01 0.14 1.05 -0.75 4.58 5.03 2o4iA1 CYS 70 HB2 0.00 -0.01 0.13 -0.04 2.97 3.05 2o4iA1 CYS 70 HB3 0.01 0.08 0.05 -0.04 2.97 3.06 2o4iA1 ILE 71 H 0.03 0.76 0.20 -0.55 8.25 8.69 2o4iA1 ILE 71 HA 0.02 0.23 0.81 -0.75 4.18 4.49 2o4iA1 ILE 71 HB 0.09 0.03 -0.31 -0.04 1.89 1.66 2o4iA1 ILE 71 HG12 -0.00 0.08 -0.41 -0.04 1.49 1.12 2o4iA1 ILE 71 HG13 0.03 -0.12 -0.64 -0.04 1.21 0.45 2o4iA1 ILE 71 HG23 0.14 0.03 -0.29 -0.04 0.93 0.77 2o4iA1 ILE 71 HD13 0.15 -0.04 -0.26 -0.04 0.88 0.69 2o4iA1 ALA 72 H 0.03 0.67 -0.01 -0.55 8.40 8.55 2o4iA1 ALA 72 HA 0.03 0.06 0.68 -0.75 4.34 4.35 2o4iA1 ALA 72 HB3 0.02 0.01 -0.15 -0.04 1.41 1.25 2o4iA1 PRO 73 HA 0.05 0.07 0.58 -0.51 4.44 4.63 2o4iA1 PRO 73 HB2 0.03 -0.04 0.01 -0.04 2.28 2.24 2o4iA1 PRO 73 HB3 0.04 0.06 -0.16 -0.04 2.02 1.92 2o4iA1 PRO 73 HG2 0.03 0.05 0.03 -0.04 2.03 2.10 2o4iA1 PRO 73 HG3 0.03 -0.04 -0.02 -0.04 2.03 1.96 2o4iA1 PRO 73 HD2 0.03 0.00 0.23 -0.04 3.68 3.89 2o4iA1 PRO 73 HD3 0.04 0.34 0.26 -0.04 3.65 4.24 2o4iA1 GLY 74 H 0.04 0.11 0.14 -0.55 8.43 8.17 2o4iA1 GLY 74 HA2 0.03 0.12 0.48 -0.51 4.01 4.12 2o4iA1 GLY 74 HA3 0.03 0.02 0.32 -0.51 4.01 3.87 2o4iA1 LYS 75 H 0.02 0.06 -0.22 -0.55 8.42 7.73 2o4iA1 LYS 75 HA 0.01 0.18 0.80 -0.75 4.32 4.55 2o4iA1 LYS 75 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.90 2o4iA1 LYS 75 HB3 0.00 0.05 -0.13 -0.04 1.79 1.68 2o4iA1 LYS 75 HG2 0.01 -0.18 -0.03 -0.04 1.46 1.22 2o4iA1 LYS 75 HG3 0.01 0.10 -0.19 -0.04 1.46 1.34 2o4iA1 LYS 75 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.56 2o4iA1 LYS 75 HD3 -0.01 0.08 -0.03 -0.04 1.68 1.68 2o4iA1 LYS 75 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 2o4iA1 LYS 75 HE3 -0.02 -0.08 -0.01 -0.04 2.99 2.84 2o4iA1 ALA 76 H 0.00 0.13 0.12 -0.55 8.40 8.10 2o4iA1 ALA 76 HA 0.01 -0.04 0.42 -0.75 4.34 3.98 2o4iA1 ALA 76 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 2o4iA1 CYS 77 H 0.01 -0.03 0.23 -0.55 8.50 8.17 2o4iA1 CYS 77 HA 0.02 0.18 0.81 -0.75 4.58 4.83 2o4iA1 CYS 77 HB2 0.01 -0.08 0.16 -0.04 2.97 3.02 2o4iA1 CYS 77 HB3 0.01 0.08 0.07 -0.04 2.97 3.09 2o4iA1 SER 78 H 0.01 0.47 0.32 -0.55 8.46 8.71 2o4iA1 SER 78 HA 0.00 0.19 0.63 -0.75 4.49 4.57 2o4iA1 SER 78 HB2 0.00 -0.03 0.17 -0.04 3.95 4.06 2o4iA1 SER 78 HB3 0.01 0.11 0.19 -0.04 3.93 4.19 2o4iA1 PRO 79 HA 0.00 0.12 0.41 -0.51 4.44 4.46 2o4iA1 PRO 79 HB2 -0.00 0.01 0.07 -0.04 2.28 2.32 2o4iA1 PRO 79 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 2o4iA1 PRO 79 HG2 -0.00 0.07 0.12 -0.04 2.03 2.18 2o4iA1 PRO 79 HG3 0.00 0.09 0.13 -0.04 2.03 2.21 2o4iA1 PRO 79 HD2 0.00 0.07 0.25 -0.04 3.68 3.95 2o4iA1 PRO 79 HD3 0.00 0.22 0.29 -0.04 3.65 4.11 2o4iA1 GLY 80 H 0.00 0.12 -0.13 -0.55 8.43 7.87 2o4iA1 GLY 80 HA2 -0.00 0.13 0.48 -0.51 4.01 4.11 2o4iA1 GLY 80 HA3 -0.00 0.05 0.28 -0.51 4.01 3.83 2o4iA1 ALA 81 H 0.00 0.08 -0.16 -0.55 8.40 7.77 2o4iA1 ALA 81 HA 0.00 0.05 0.52 -0.75 4.34 4.16 2o4iA1 ALA 81 HB3 0.02 0.03 0.03 -0.04 1.41 1.44 2o4iA1 SER 82 H 0.01 0.58 -0.12 -0.55 8.46 8.37 2o4iA1 SER 82 HA 0.01 0.09 0.50 -0.75 4.49 4.33 2o4iA1 SER 82 HB2 0.00 0.05 0.08 -0.04 3.95 4.04 2o4iA1 SER 82 HB3 0.00 0.03 0.06 -0.04 3.93 3.99 2o4iA1 GLU 83 H -0.00 0.32 -0.24 -0.55 8.60 8.14 2o4iA1 GLU 83 HA -0.00 0.07 0.37 -0.75 4.29 3.97 2o4iA1 GLU 83 HB2 -0.00 0.10 0.16 -0.04 2.09 2.30 2o4iA1 GLU 83 HB3 -0.00 -0.00 0.13 -0.04 1.99 2.07 2o4iA1 GLU 83 HG2 -0.00 0.02 -0.12 -0.04 2.34 2.19 2o4iA1 GLU 83 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.33 2o4iA1 ILE 84 H -0.01 0.29 -0.08 -0.55 8.25 7.91 2o4iA1 ILE 84 HA -0.01 0.07 0.37 -0.75 4.18 3.85 2o4iA1 ILE 84 HB -0.02 -0.05 0.02 -0.04 1.89 1.80 2o4iA1 ILE 84 HG12 -0.01 0.11 0.20 -0.04 1.49 1.75 2o4iA1 ILE 84 HG13 -0.01 0.02 -0.02 -0.04 1.21 1.16 2o4iA1 ILE 84 HG23 -0.01 0.02 0.07 -0.04 0.93 0.96 2o4iA1 ILE 84 HD13 -0.02 -0.04 0.00 -0.04 0.88 0.78 2o4iA1 THR 85 H -0.00 0.30 -0.12 -0.55 8.28 7.91 2o4iA1 THR 85 HA -0.00 0.21 0.54 -0.75 4.39 4.39 2o4iA1 THR 85 HB 0.01 -0.05 -0.00 -0.04 4.32 4.23 2o4iA1 THR 85 HG23 0.01 -0.05 0.02 -0.04 1.22 1.16 2o4iA1 GLY 86 H -0.00 0.26 -0.36 -0.55 8.43 7.79 2o4iA1 GLY 86 HA2 0.00 0.04 0.33 -0.51 4.01 3.87 2o4iA1 GLY 86 HA3 -0.00 0.05 0.52 -0.51 4.01 4.06 2o4iA1 LEU 87 H 0.01 0.23 0.08 -0.55 8.37 8.14 2o4iA1 LEU 87 HA 0.01 0.17 0.85 -0.75 4.35 4.63 2o4iA1 LEU 87 HB2 0.01 -0.05 -0.10 -0.04 1.64 1.47 2o4iA1 LEU 87 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.58 2o4iA1 LEU 87 HG 0.01 0.18 -0.56 -0.04 1.64 1.23 2o4iA1 LEU 87 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.75 2o4iA1 LEU 87 HD23 0.01 0.03 -0.03 -0.04 0.89 0.85 2o4iA1 SER 88 H 0.01 0.29 0.20 -0.55 8.46 8.41 2o4iA1 SER 88 HA 0.01 0.13 0.52 -0.75 4.49 4.40 2o4iA1 SER 88 HB2 0.01 -0.07 0.16 -0.04 3.95 4.01 2o4iA1 SER 88 HB3 0.01 0.23 -0.08 -0.04 3.93 4.04 2o4iA1 LYS 89 H 0.01 0.15 0.19 -0.55 8.42 8.21 2o4iA1 LYS 89 HA 0.02 0.17 0.50 -0.75 4.32 4.26 2o4iA1 LYS 89 HB2 0.02 0.11 0.08 -0.04 1.87 2.03 2o4iA1 LYS 89 HB3 0.01 -0.09 0.09 -0.04 1.79 1.76 2o4iA1 LYS 89 HG2 0.01 -0.04 -0.22 -0.04 1.46 1.17 2o4iA1 LYS 89 HG3 0.02 0.09 0.01 -0.04 1.46 1.54 2o4iA1 LYS 89 HD2 0.02 0.16 -0.45 -0.04 1.69 1.38 2o4iA1 LYS 89 HD3 0.01 -0.15 -0.38 -0.04 1.68 1.12 2o4iA1 LYS 89 HE2 0.02 0.11 -0.11 -0.04 2.99 2.97 2o4iA1 LYS 89 HE3 0.01 0.13 -0.41 -0.04 2.99 2.68 2o4iA1 ALA 90 H 0.01 0.05 -0.09 -0.55 8.40 7.82 2o4iA1 ALA 90 HA 0.01 0.13 0.43 -0.75 4.34 4.15 2o4iA1 ALA 90 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 2o4iA1 GLU 91 H 0.01 0.04 -0.27 -0.55 8.60 7.83 2o4iA1 GLU 91 HA 0.01 0.11 0.45 -0.75 4.29 4.10 2o4iA1 GLU 91 HB2 0.01 -0.03 0.05 -0.04 2.09 2.08 2o4iA1 GLU 91 HB3 0.01 -0.00 0.10 -0.04 1.99 2.06 2o4iA1 GLU 91 HG2 0.00 0.06 -0.00 -0.04 2.34 2.37 2o4iA1 GLU 91 HG3 0.01 0.03 -0.11 -0.04 2.34 2.23 2o4iA1 LEU 92 H 0.01 0.43 -0.05 -0.55 8.37 8.21 2o4iA1 LEU 92 HA 0.01 0.06 0.44 -0.75 4.35 4.10 2o4iA1 LEU 92 HB2 0.02 0.02 0.17 -0.04 1.64 1.81 2o4iA1 LEU 92 HB3 0.02 0.02 -0.08 -0.04 1.64 1.56 2o4iA1 LEU 92 HG 0.01 -0.05 0.10 -0.04 1.64 1.66 2o4iA1 LEU 92 HD13 0.02 0.07 0.02 -0.04 0.93 1.01 2o4iA1 LEU 92 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.83 2o4iA1 GLU 93 H 0.01 0.51 -0.16 -0.55 8.60 8.42 2o4iA1 GLU 93 HA 0.01 0.11 0.47 -0.75 4.29 4.13 2o4iA1 GLU 93 HB2 0.01 0.07 0.17 -0.04 2.09 2.29 2o4iA1 GLU 93 HB3 0.01 -0.04 -0.04 -0.04 1.99 1.88 2o4iA1 GLU 93 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 2o4iA1 GLU 93 HG3 0.01 0.08 0.06 -0.04 2.34 2.45 2o4iA1 VAL 94 H 0.01 0.36 -0.19 -0.55 8.24 7.87 2o4iA1 VAL 94 HA 0.00 0.04 0.38 -0.75 4.13 3.80 2o4iA1 VAL 94 HB 0.00 0.05 0.15 -0.04 2.12 2.29 2o4iA1 VAL 94 HG13 0.00 0.02 0.02 -0.04 0.97 0.98 2o4iA1 VAL 94 HG23 0.00 -0.02 0.04 -0.04 0.95 0.94 2o4iA1 GLN 95 H 0.01 0.32 -0.34 -0.55 8.47 7.90 2o4iA1 GLN 95 HA 0.00 0.12 0.73 -0.75 4.36 4.46 2o4iA1 GLN 95 HB2 0.00 0.05 0.08 -0.04 2.15 2.25 2o4iA1 GLN 95 HB3 0.00 -0.04 0.15 -0.04 2.02 2.09 2o4iA1 GLN 95 HG2 0.00 -0.01 -0.04 -0.04 2.40 2.31 2o4iA1 GLN 95 HG3 0.00 0.14 0.03 -0.04 2.39 2.52 2o4iA1 GLN 95 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 2o4iA1 GLN 95 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.63 2o4iA1 GLY 96 H 0.00 0.38 -0.51 -0.55 8.43 7.75 2o4iA1 GLY 96 HA2 0.00 0.06 0.25 -0.51 4.01 3.81 2o4iA1 GLY 96 HA3 0.00 -0.01 0.23 -0.51 4.01 3.73 2o4iA1 ARG 97 H 0.01 0.42 -0.08 -0.55 8.46 8.25 2o4iA1 ARG 97 HA 0.00 0.03 0.58 -0.75 4.34 4.20 2o4iA1 ARG 97 HB2 0.01 -0.03 -0.07 -0.04 1.90 1.77 2o4iA1 ARG 97 HB3 0.01 0.05 -0.17 -0.04 1.80 1.64 2o4iA1 ARG 97 HG2 0.01 0.06 -0.07 -0.04 1.67 1.63 2o4iA1 ARG 97 HG3 0.01 -0.10 -0.11 -0.04 1.67 1.43 2o4iA1 ARG 97 HD2 0.00 -0.09 -0.02 -0.04 3.22 3.08 2o4iA1 ARG 97 HD3 -0.00 0.08 0.01 -0.04 3.22 3.27 2o4iA1 GLN 98 H -0.00 0.10 0.23 -0.55 8.47 8.24 2o4iA1 GLN 98 HA 0.01 0.10 0.48 -0.75 4.36 4.20 2o4iA1 GLN 98 HB2 -0.02 -0.00 0.14 -0.04 2.15 2.23 2o4iA1 GLN 98 HB3 -0.01 -0.11 0.17 -0.04 2.02 2.04 2o4iA1 GLN 98 HG2 -0.00 0.03 0.04 -0.04 2.40 2.42 2o4iA1 GLN 98 HG3 -0.01 0.11 0.12 -0.04 2.39 2.57 2o4iA1 GLN 98 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.91 2o4iA1 GLN 98 HE22 -0.00 0.07 0.04 -0.04 7.69 7.75 2o4iA1 ARG 99 H 0.02 0.04 0.14 -0.55 8.46 8.10 2o4iA1 ARG 99 HA 0.06 0.38 0.53 -0.75 4.34 4.55 2o4iA1 ARG 99 HB2 0.04 -0.09 -0.04 -0.04 1.90 1.78 2o4iA1 ARG 99 HB3 0.08 -0.01 0.08 -0.04 1.80 1.91 2o4iA1 ARG 99 HG2 0.03 -0.05 0.04 -0.04 1.67 1.65 2o4iA1 ARG 99 HG3 0.04 -0.01 -0.00 -0.04 1.67 1.65 2o4iA1 ARG 99 HD2 0.05 -0.02 -0.10 -0.04 3.22 3.10 2o4iA1 ARG 99 HD3 0.04 0.09 -0.16 -0.04 3.22 3.14 2o4iA1 PHE 100 H 0.20 0.21 0.10 -0.55 8.34 8.29 2o4iA1 PHE 100 HA 0.00 0.06 0.63 -0.75 4.62 4.56 2o4iA1 PHE 100 HB2 0.01 0.02 0.11 -0.04 3.15 3.25 2o4iA1 PHE 100 HB3 0.01 0.02 0.22 -0.04 3.06 3.27 2o4iA1 PHE 100 HD2 0.00 0.02 -0.13 -0.04 7.28 7.13 2o4iA1 PHE 100 HE2 -0.00 0.01 -0.19 -0.04 7.38 7.15 2o4iA1 PHE 100 HZ -0.01 0.02 -0.12 -0.04 7.32 7.17 2o4iA1 ASP 101 H -0.15 0.21 0.12 -0.55 8.40 8.03 2o4iA1 ASP 101 HA 0.05 0.29 0.70 -0.75 4.63 4.91 2o4iA1 ASP 101 HB2 -0.00 -0.10 0.16 -0.04 2.71 2.72 2o4iA1 ASP 101 HB3 0.01 0.07 -0.12 -0.04 2.70 2.62 2o4iA1 ASP 102 H 0.00 0.21 0.17 -0.55 8.40 8.24 2o4iA1 ASP 102 HA -0.01 0.15 0.47 -0.75 4.63 4.48 2o4iA1 ASP 102 HB2 -0.00 0.00 0.13 -0.04 2.71 2.80 2o4iA1 ASP 102 HB3 -0.00 0.07 0.05 -0.04 2.70 2.77 2o4iA1 ASN 103 H -0.04 0.09 -0.14 -0.55 8.53 7.89 2o4iA1 ASN 103 HA -0.03 0.11 0.47 -0.75 4.76 4.54 2o4iA1 ASN 103 HB2 -0.03 0.03 0.09 -0.04 2.88 2.94 2o4iA1 ASN 103 HB3 -0.05 -0.02 0.04 -0.04 2.79 2.72 2o4iA1 ASN 103 HD21 -0.03 0.05 -0.05 -0.04 7.03 6.96 2o4iA1 ASN 103 HD22 -0.04 -0.00 -0.04 -0.04 7.74 7.62 2o4iA1 LEU 104 H -0.14 0.17 -0.31 -0.55 8.37 7.54 2o4iA1 LEU 104 HA -0.15 0.07 0.43 -0.75 4.35 3.95 2o4iA1 LEU 104 HB2 -0.30 -0.03 0.11 -0.04 1.64 1.38 2o4iA1 LEU 104 HB3 -0.53 0.20 0.06 -0.04 1.64 1.32 2o4iA1 LEU 104 HG -0.39 -0.02 -0.17 -0.04 1.64 1.02 2o4iA1 LEU 104 HD13 -0.17 0.00 -0.04 -0.04 0.93 0.68 2o4iA1 LEU 104 HD23 -1.03 0.02 -0.09 -0.04 0.89 -0.25 2o4iA1 ALA 105 H -0.13 0.29 -0.21 -0.55 8.40 7.80 2o4iA1 ALA 105 HA -0.07 0.02 0.42 -0.75 4.34 3.96 2o4iA1 ALA 105 HB3 -0.01 0.07 0.08 -0.04 1.41 1.51 2o4iA1 ILE 106 H -0.04 0.37 -0.21 -0.55 8.25 7.82 2o4iA1 ILE 106 HA -0.01 0.06 0.50 -0.75 4.18 3.98 2o4iA1 ILE 106 HB -0.02 0.13 0.16 -0.04 1.89 2.11 2o4iA1 ILE 106 HG12 -0.01 0.00 0.02 -0.04 1.49 1.47 2o4iA1 ILE 106 HG13 -0.02 0.13 0.07 -0.04 1.21 1.35 2o4iA1 ILE 106 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 2o4iA1 ILE 106 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.78 2o4iA1 LEU 107 H -0.05 0.43 -0.16 -0.55 8.37 8.05 2o4iA1 LEU 107 HA 0.01 0.03 0.40 -0.75 4.35 4.03 2o4iA1 LEU 107 HB2 -0.04 0.03 0.11 -0.04 1.64 1.70 2o4iA1 LEU 107 HB3 -0.07 0.13 0.15 -0.04 1.64 1.80 2o4iA1 LEU 107 HG -0.05 -0.01 -0.18 -0.04 1.64 1.36 2o4iA1 LEU 107 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 2o4iA1 LEU 107 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 2o4iA1 LEU 108 H -0.05 0.48 -0.21 -0.55 8.37 8.05 2o4iA1 LEU 108 HA 0.00 0.03 0.46 -0.75 4.35 4.09 2o4iA1 LEU 108 HB2 -0.03 0.12 0.13 -0.04 1.64 1.82 2o4iA1 LEU 108 HB3 -0.02 -0.04 -0.05 -0.04 1.64 1.48 2o4iA1 LEU 108 HG -0.10 0.16 0.01 -0.04 1.64 1.67 2o4iA1 LEU 108 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.72 2o4iA1 LEU 108 HD23 -0.09 -0.02 -0.08 -0.04 0.89 0.66 2o4iA1 ARG 109 H 0.00 0.52 -0.12 -0.55 8.46 8.31 2o4iA1 ARG 109 HA 0.02 0.04 0.38 -0.75 4.34 4.03 2o4iA1 ARG 109 HB2 -0.00 0.13 0.20 -0.04 1.90 2.19 2o4iA1 ARG 109 HB3 0.01 0.06 0.12 -0.04 1.80 1.95 2o4iA1 ARG 109 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.58 2o4iA1 ARG 109 HG3 -0.00 0.03 0.13 -0.04 1.67 1.79 2o4iA1 ARG 109 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.17 2o4iA1 ARG 109 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2o4iA1 ALA 110 H 0.03 0.60 -0.16 -0.55 8.40 8.33 2o4iA1 ALA 110 HA 0.02 0.03 0.45 -0.75 4.34 4.08 2o4iA1 ALA 110 HB3 0.03 0.01 0.06 -0.04 1.41 1.48 2o4iA1 PHE 111 H 0.18 0.41 -0.27 -0.55 8.34 8.11 2o4iA1 PHE 111 HA -0.00 0.02 0.45 -0.75 4.62 4.34 2o4iA1 PHE 111 HB2 -0.01 0.07 0.11 -0.04 3.15 3.28 2o4iA1 PHE 111 HB3 -0.01 0.09 0.14 -0.04 3.06 3.23 2o4iA1 PHE 111 HD2 0.00 0.03 -0.19 -0.04 7.28 7.08 2o4iA1 PHE 111 HE2 0.02 0.01 -0.24 -0.04 7.38 7.13 2o4iA1 PHE 111 HZ 0.03 0.00 -0.57 -0.04 7.32 6.74 2o4iA1 LEU 112 H 0.15 0.69 -0.07 -0.55 8.37 8.59 2o4iA1 LEU 112 HA 0.07 -0.03 0.36 -0.75 4.35 4.00 2o4iA1 LEU 112 HB2 0.04 0.09 0.14 -0.04 1.64 1.87 2o4iA1 LEU 112 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.55 2o4iA1 LEU 112 HG 0.13 0.07 -0.02 -0.04 1.64 1.78 2o4iA1 LEU 112 HD13 -0.02 -0.03 -0.24 -0.04 0.93 0.60 2o4iA1 LEU 112 HD23 0.06 -0.03 -0.07 -0.04 0.89 0.80 2o4iA1 GLN 113 H 0.01 0.51 -0.19 -0.55 8.47 8.25 2o4iA1 GLN 113 HA -0.01 0.01 0.29 -0.75 4.36 3.90 2o4iA1 GLN 113 HB2 -0.00 0.09 0.13 -0.04 2.15 2.33 2o4iA1 GLN 113 HB3 -0.01 0.05 0.05 -0.04 2.02 2.06 2o4iA1 GLN 113 HG2 -0.01 0.00 -0.07 -0.04 2.40 2.28 2o4iA1 GLN 113 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.36 2o4iA1 GLN 113 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.87 2o4iA1 GLN 113 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 2o4iA1 ARG 114 H -0.09 0.27 -0.44 -0.55 8.46 7.65 2o4iA1 ARG 114 HA -0.06 -0.01 0.45 -0.75 4.34 3.96 2o4iA1 ARG 114 HB2 -0.26 0.20 0.06 -0.04 1.90 1.86 2o4iA1 ARG 114 HB3 -0.15 -0.10 -0.02 -0.04 1.80 1.50 2o4iA1 ARG 114 HG2 -0.06 -0.06 0.02 -0.04 1.67 1.52 2o4iA1 ARG 114 HG3 -0.08 0.26 0.09 -0.04 1.67 1.90 2o4iA1 ARG 114 HD2 -0.05 -0.05 -0.01 -0.04 3.22 3.07 2o4iA1 ARG 114 HD3 -0.15 -0.01 0.01 -0.04 3.22 3.03 2o4iA1 GLN 115 H -0.11 0.35 -0.36 -0.55 8.47 7.81 2o4iA1 GLN 115 HA -0.05 0.02 0.41 -0.75 4.36 3.98 2o4iA1 GLN 115 HB2 -0.02 0.08 0.04 -0.04 2.15 2.21 2o4iA1 GLN 115 HB3 -0.01 -0.07 -0.10 -0.04 2.02 1.81 2o4iA1 GLN 115 HG2 -0.21 0.22 0.05 -0.04 2.40 2.42 2o4iA1 GLN 115 HG3 -0.05 -0.14 -0.09 -0.04 2.39 2.08 2o4iA1 GLN 115 HE21 -0.46 -0.08 -0.09 -0.04 6.97 6.29 2o4iA1 GLN 115 HE22 -0.89 0.29 -0.03 -0.04 7.69 7.02 2o4iA1 PRO 116 HA 0.03 0.01 0.40 -0.51 4.44 4.38 2o4iA1 PRO 116 HB2 0.15 -0.06 -0.03 -0.04 2.28 2.29 2o4iA1 PRO 116 HB3 0.09 0.04 0.05 -0.04 2.02 2.16 2o4iA1 PRO 116 HG2 0.15 -0.05 0.06 -0.04 2.03 2.14 2o4iA1 PRO 116 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 2o4iA1 PRO 116 HD2 0.07 -0.03 0.12 -0.04 3.68 3.80 2o4iA1 PRO 116 HD3 -0.00 0.31 0.26 -0.04 3.65 4.18 2o4iA1 GLN 117 H 0.03 0.09 0.18 -0.55 8.47 8.22 2o4iA1 GLN 117 HA 0.05 -0.05 0.47 -0.75 4.36 4.07 2o4iA1 GLN 117 HB2 0.03 -0.01 0.09 -0.04 2.15 2.22 2o4iA1 GLN 117 HB3 0.06 -0.01 0.10 -0.04 2.02 2.12 2o4iA1 GLN 117 HG2 0.02 0.14 0.08 -0.04 2.40 2.60 2o4iA1 GLN 117 HG3 0.02 -0.04 0.03 -0.04 2.39 2.36 2o4iA1 GLN 117 HE21 0.01 -0.10 -0.12 -0.04 6.97 6.72 2o4iA1 GLN 117 HE22 0.00 0.09 -0.08 -0.04 7.69 7.66 2o4iA1 PRO 118 HA 0.11 -0.00 0.44 -0.51 4.44 4.48 2o4iA1 PRO 118 HB2 0.24 0.03 -0.06 -0.04 2.28 2.45 2o4iA1 PRO 118 HB3 0.26 0.06 0.09 -0.04 2.02 2.38 2o4iA1 PRO 118 HG2 -0.06 -0.07 0.04 -0.04 2.03 1.91 2o4iA1 PRO 118 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 2o4iA1 PRO 118 HD2 0.02 0.10 0.43 -0.04 3.68 4.20 2o4iA1 PRO 118 HD3 0.05 0.09 0.25 -0.04 3.65 4.00 2o4iA1 CYS 119 H 0.10 0.13 0.16 -0.55 8.50 8.33 2o4iA1 CYS 119 HA 0.02 0.19 1.00 -0.75 4.58 5.03 2o4iA1 CYS 119 HB2 0.02 0.01 0.01 -0.04 2.97 2.96 2o4iA1 CYS 119 HB3 0.03 0.12 -0.06 -0.04 2.97 3.02 2o4iA1 CYS 120 H -0.01 0.50 0.27 -0.55 8.50 8.71 2o4iA1 CYS 120 HA 0.11 0.11 0.84 -0.75 4.58 4.88 2o4iA1 CYS 120 HB2 -0.02 0.03 -0.18 -0.04 2.97 2.75 2o4iA1 CYS 120 HB3 -0.04 -0.03 -0.01 -0.04 2.97 2.85 2o4iA1 LEU 121 H 0.01 0.73 0.18 -0.55 8.37 8.74 2o4iA1 LEU 121 HA 0.02 0.23 0.67 -0.75 4.35 4.53 2o4iA1 LEU 121 HB2 -0.12 -0.04 0.23 -0.04 1.64 1.67 2o4iA1 LEU 121 HB3 0.17 -0.08 0.05 -0.04 1.64 1.74 2o4iA1 LEU 121 HG -0.07 0.08 0.06 -0.04 1.64 1.67 2o4iA1 LEU 121 HD13 -0.28 -0.01 -0.03 -0.04 0.93 0.56 2o4iA1 LEU 121 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 2o4iA1 VAL 122 H 0.12 0.55 0.38 -0.55 8.24 8.74 2o4iA1 VAL 122 HA 0.28 0.28 0.93 -0.75 4.13 4.87 2o4iA1 VAL 122 HB -0.01 -0.03 0.07 -0.04 2.12 2.10 2o4iA1 VAL 122 HG13 0.28 -0.02 -0.13 -0.04 0.97 1.05 2o4iA1 VAL 122 HG23 -0.09 0.05 -0.31 -0.04 0.95 0.57 2o4iA1 ALA 123 H 0.33 0.39 0.34 -0.55 8.40 8.90 2o4iA1 ALA 123 HA 0.15 0.40 1.03 -0.75 4.34 5.16 2o4iA1 ALA 123 HB3 -0.20 -0.02 -0.01 -0.04 1.41 1.14 2o4iA1 HIS 124 H 0.15 0.33 0.23 -0.55 8.41 8.58 2o4iA1 HIS 124 HA 0.02 -0.13 0.68 -0.75 4.63 4.45 2o4iA1 HIS 124 HB2 0.03 0.12 0.17 -0.04 3.26 3.54 2o4iA1 HIS 124 HB3 -0.01 0.03 0.16 -0.04 3.20 3.34 2o4iA1 HIS 124 HD2 -0.02 -0.04 -0.04 -0.04 6.97 6.82 2o4iA1 HIS 124 HE1 0.01 0.15 -0.16 -0.04 7.75 7.71 2o4iA1 ASN 125 H -0.36 0.04 0.31 -0.55 8.53 7.98 2o4iA1 ASN 125 HA -0.12 0.03 0.40 -0.75 4.76 4.32 2o4iA1 ASN 125 HB2 -0.06 0.01 0.02 -0.04 2.88 2.81 2o4iA1 ASN 125 HB3 -0.03 0.15 0.34 -0.04 2.79 3.21 2o4iA1 ASN 125 HD21 0.01 0.08 0.00 -0.04 7.03 7.08 2o4iA1 ASN 125 HD22 -0.03 0.02 0.05 -0.04 7.74 7.73 2o4iA1 GLY 126 H -0.17 0.25 0.01 -0.55 8.43 7.97 2o4iA1 GLY 126 HA2 -0.54 -0.08 0.32 -0.51 4.01 3.20 2o4iA1 GLY 126 HA3 -1.08 0.20 0.24 -0.51 4.01 2.87 2o4iA1 ASP 127 H -0.01 0.03 -0.01 -0.55 8.40 7.86 2o4iA1 ASP 127 HA 0.27 0.17 0.38 -0.75 4.63 4.69 2o4iA1 ASP 127 HB2 0.08 -0.11 0.07 -0.04 2.71 2.71 2o4iA1 ASP 127 HB3 0.09 0.14 0.02 -0.04 2.70 2.91 2o4iA1 ARG 128 H -0.01 -0.04 -0.56 -0.55 8.46 7.30 2o4iA1 ARG 128 HA 0.04 0.32 0.89 -0.75 4.34 4.83 2o4iA1 ARG 128 HB2 0.03 -0.08 0.01 -0.04 1.90 1.82 2o4iA1 ARG 128 HB3 0.05 0.03 0.09 -0.04 1.80 1.93 2o4iA1 ARG 128 HG2 0.03 0.15 -0.11 -0.04 1.67 1.70 2o4iA1 ARG 128 HG3 0.02 -0.11 -0.14 -0.04 1.67 1.40 2o4iA1 ARG 128 HD2 0.03 0.03 0.02 -0.04 3.22 3.25 2o4iA1 ARG 128 HD3 0.02 0.04 -0.02 -0.04 3.22 3.22 2o4iA1 TYR 129 H 0.01 0.06 -0.10 -0.55 8.29 7.71 2o4iA1 TYR 129 HA -0.01 0.20 0.88 -0.75 4.56 4.87 2o4iA1 TYR 129 HB2 -0.02 0.01 -0.10 -0.04 3.06 2.90 2o4iA1 TYR 129 HB3 -0.06 0.02 0.18 -0.04 2.98 3.09 2o4iA1 TYR 129 HD2 -0.01 0.01 -0.00 -0.04 7.15 7.11 2o4iA1 TYR 129 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 2o4iA1 ASP 130 H -0.00 0.19 0.17 -0.55 8.40 8.21 2o4iA1 ASP 130 HA -0.06 0.04 0.22 -0.75 4.63 4.07 2o4iA1 ASP 130 HB2 -0.31 -0.08 0.06 -0.04 2.71 2.35 2o4iA1 ASP 130 HB3 -0.02 0.04 -0.05 -0.04 2.70 2.63 2o4iA1 PHE 131 H -0.22 0.50 -0.03 -0.55 8.34 8.05 2o4iA1 PHE 131 HA 0.29 0.07 0.56 -0.75 4.62 4.78 2o4iA1 PHE 131 HB2 -0.00 0.15 -0.01 -0.04 3.15 3.24 2o4iA1 PHE 131 HB3 -0.04 0.08 -0.07 -0.04 3.06 2.99 2o4iA1 PHE 131 HD2 0.18 0.06 -0.32 -0.04 7.28 7.16 2o4iA1 PHE 131 HE2 0.12 -0.03 -0.29 -0.04 7.38 7.14 2o4iA1 PHE 131 HZ 0.13 0.09 -0.08 -0.04 7.32 7.41 2o4iA1 PRO 132 HA -0.07 0.21 0.35 -0.51 4.44 4.42 2o4iA1 PRO 132 HB2 -0.06 -0.02 -0.16 -0.04 2.28 2.00 2o4iA1 PRO 132 HB3 -0.04 0.19 -0.23 -0.04 2.02 1.89 2o4iA1 PRO 132 HG2 0.01 0.01 -0.30 -0.04 2.03 1.70 2o4iA1 PRO 132 HG3 0.01 0.21 -0.06 -0.04 2.03 2.14 2o4iA1 PRO 132 HD2 -0.01 -0.09 -0.42 -0.04 3.68 3.12 2o4iA1 PRO 132 HD3 0.13 0.14 0.01 -0.04 3.65 3.88 2o4iA1 LEU 133 H -0.13 0.52 -0.32 -0.55 8.37 7.89 2o4iA1 LEU 133 HA -0.20 0.04 0.50 -0.75 4.35 3.93 2o4iA1 LEU 133 HB2 -0.42 0.16 0.05 -0.04 1.64 1.39 2o4iA1 LEU 133 HB3 -0.24 -0.00 -0.02 -0.04 1.64 1.34 2o4iA1 LEU 133 HG -0.14 0.07 -0.06 -0.04 1.64 1.46 2o4iA1 LEU 133 HD13 -0.35 -0.03 -0.20 -0.04 0.93 0.30 2o4iA1 LEU 133 HD23 -0.14 -0.04 -0.22 -0.04 0.89 0.44 2o4iA1 LEU 134 H 0.02 0.41 -0.17 -0.55 8.37 8.09 2o4iA1 LEU 134 HA -0.05 -0.04 0.42 -0.75 4.35 3.93 2o4iA1 LEU 134 HB2 0.14 0.04 0.16 -0.04 1.64 1.93 2o4iA1 LEU 134 HB3 0.36 0.15 0.17 -0.04 1.64 2.27 2o4iA1 LEU 134 HG 0.11 0.02 -0.17 -0.04 1.64 1.56 2o4iA1 LEU 134 HD13 0.15 -0.03 -0.01 -0.04 0.93 1.00 2o4iA1 LEU 134 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2o4iA1 GLN 135 H 0.12 0.62 -0.26 -0.55 8.47 8.41 2o4iA1 GLN 135 HA 0.18 0.02 0.44 -0.75 4.36 4.25 2o4iA1 GLN 135 HB2 -0.13 0.10 -0.03 -0.04 2.15 2.06 2o4iA1 GLN 135 HB3 -0.09 -0.00 0.01 -0.04 2.02 1.90 2o4iA1 GLN 135 HG2 -0.15 0.22 -0.12 -0.04 2.40 2.31 2o4iA1 GLN 135 HG3 -0.05 -0.09 -0.10 -0.04 2.39 2.10 2o4iA1 GLN 135 HE21 -0.21 -0.12 -0.14 -0.04 6.97 6.46 2o4iA1 GLN 135 HE22 -0.42 0.44 0.01 -0.04 7.69 7.67 2o4iA1 THR 136 H -0.16 0.40 -0.16 -0.55 8.28 7.81 2o4iA1 THR 136 HA -0.22 0.11 0.54 -0.75 4.39 4.07 2o4iA1 THR 136 HB -0.47 0.10 0.20 -0.04 4.32 4.11 2o4iA1 THR 136 HG23 -1.15 0.06 -0.03 -0.04 1.22 0.06 2o4iA1 GLU 137 H -0.26 0.52 -0.12 -0.55 8.60 8.19 2o4iA1 GLU 137 HA -0.35 0.05 0.56 -0.75 4.29 3.80 2o4iA1 GLU 137 HB2 -0.63 0.09 0.14 -0.04 2.09 1.65 2o4iA1 GLU 137 HB3 -2.03 -0.05 0.00 -0.04 1.99 -0.13 2o4iA1 GLU 137 HG2 -0.34 0.11 0.04 -0.04 2.34 2.11 2o4iA1 GLU 137 HG3 -0.50 -0.11 -0.00 -0.04 2.34 1.68 2o4iA1 LEU 138 H -0.08 0.49 -0.18 -0.55 8.37 8.06 2o4iA1 LEU 138 HA 0.18 -0.01 0.53 -0.75 4.35 4.29 2o4iA1 LEU 138 HB2 0.09 0.13 0.12 -0.04 1.64 1.94 2o4iA1 LEU 138 HB3 0.09 -0.03 0.01 -0.04 1.64 1.67 2o4iA1 LEU 138 HG 0.19 0.07 0.04 -0.04 1.64 1.90 2o4iA1 LEU 138 HD13 0.10 -0.04 -0.08 -0.04 0.93 0.87 2o4iA1 LEU 138 HD23 0.18 -0.02 -0.01 -0.04 0.89 1.00 2o4iA1 ALA 139 H -0.06 0.27 -0.38 -0.55 8.40 7.69 2o4iA1 ALA 139 HA -0.00 0.07 0.50 -0.75 4.34 4.14 2o4iA1 ALA 139 HB3 -0.06 0.04 0.13 -0.04 1.41 1.47 2o4iA1 ARG 140 H -0.04 0.23 -0.32 -0.55 8.46 7.78 2o4iA1 ARG 140 HA 0.00 0.03 0.48 -0.75 4.34 4.10 2o4iA1 ARG 140 HB2 -0.01 0.18 0.14 -0.04 1.90 2.17 2o4iA1 ARG 140 HB3 0.03 -0.10 0.00 -0.04 1.80 1.69 2o4iA1 ARG 140 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.65 2o4iA1 ARG 140 HG3 -0.05 0.08 0.08 -0.04 1.67 1.74 2o4iA1 ARG 140 HD2 0.02 -0.03 0.04 -0.04 3.22 3.21 2o4iA1 ARG 140 HD3 0.03 -0.03 0.03 -0.04 3.22 3.20 2o4iA1 LEU 141 H 0.06 0.19 -0.41 -0.55 8.37 7.67 2o4iA1 LEU 141 HA 0.06 -0.11 0.37 -0.75 4.35 3.93 2o4iA1 LEU 141 HB2 0.09 0.30 0.06 -0.04 1.64 2.04 2o4iA1 LEU 141 HB3 0.06 -0.24 0.00 -0.04 1.64 1.43 2o4iA1 LEU 141 HG 0.25 0.23 0.04 -0.04 1.64 2.11 2o4iA1 LEU 141 HD13 0.15 -0.04 -0.10 -0.04 0.93 0.90 2o4iA1 LEU 141 HD23 0.16 -0.03 -0.25 -0.04 0.89 0.73 2o4iA1 SER 142 H 0.03 -0.04 0.20 -0.55 8.46 8.10 2o4iA1 SER 142 HA 0.02 0.18 0.45 -0.75 4.49 4.38 2o4iA1 SER 142 HB2 0.01 -0.00 0.08 -0.04 3.95 4.00 2o4iA1 SER 142 HB3 0.02 0.02 0.13 -0.04 3.93 4.06 2o4iA1 THR 143 H 0.02 -0.13 -0.14 -0.55 8.28 7.49 2o4iA1 THR 143 HA 0.01 0.09 0.55 -0.75 4.39 4.28 2o4iA1 THR 143 HB 0.01 0.09 0.06 -0.04 4.32 4.44 2o4iA1 THR 143 HG23 0.01 -0.04 0.03 -0.04 1.22 1.17 2o4iA1 PRO 144 HA 0.01 0.15 0.49 -0.51 4.44 4.58 2o4iA1 PRO 144 HB2 0.01 0.03 -0.10 -0.04 2.28 2.17 2o4iA1 PRO 144 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 2o4iA1 PRO 144 HG2 0.00 0.00 0.04 -0.04 2.03 2.04 2o4iA1 PRO 144 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 2o4iA1 PRO 144 HD2 0.01 0.04 0.14 -0.04 3.68 3.82 2o4iA1 PRO 144 HD3 0.01 0.12 0.21 -0.04 3.65 3.94 2o4iA1 SER 145 H 0.02 0.11 0.09 -0.55 8.46 8.14 2o4iA1 SER 145 HA 0.04 0.16 0.43 -0.75 4.49 4.36 2o4iA1 SER 145 HB2 0.06 0.12 0.04 -0.04 3.95 4.13 2o4iA1 SER 145 HB3 0.04 -0.03 0.02 -0.04 3.93 3.92 2o4iA1 PRO 146 HA -0.01 0.13 0.55 -0.51 4.44 4.60 2o4iA1 PRO 146 HB2 -0.02 -0.04 -0.02 -0.04 2.28 2.17 2o4iA1 PRO 146 HB3 -0.01 0.12 0.13 -0.04 2.02 2.22 2o4iA1 PRO 146 HG2 -0.03 -0.02 0.00 -0.04 2.03 1.94 2o4iA1 PRO 146 HG3 -0.01 0.04 0.14 -0.04 2.03 2.16 2o4iA1 PRO 146 HD2 0.02 0.05 0.19 -0.04 3.68 3.91 2o4iA1 PRO 146 HD3 0.02 0.29 0.23 -0.04 3.65 4.15 2o4iA1 LEU 147 H -0.05 0.15 -0.27 -0.55 8.37 7.65 2o4iA1 LEU 147 HA -0.11 0.14 0.62 -0.75 4.35 4.25 2o4iA1 LEU 147 HB2 -0.37 0.05 0.00 -0.04 1.64 1.27 2o4iA1 LEU 147 HB3 -0.51 0.02 0.09 -0.04 1.64 1.20 2o4iA1 LEU 147 HG -0.18 -0.06 -0.11 -0.04 1.64 1.25 2o4iA1 LEU 147 HD13 -0.66 0.01 -0.08 -0.04 0.93 0.16 2o4iA1 LEU 147 HD23 -0.19 0.02 -0.11 -0.04 0.89 0.57 2o4iA1 ASP 148 H -0.03 0.27 -0.65 -0.55 8.40 7.44 2o4iA1 ASP 148 HA 0.01 0.07 0.34 -0.75 4.63 4.30 2o4iA1 ASP 148 HB2 -0.01 0.22 0.05 -0.04 2.71 2.94 2o4iA1 ASP 148 HB3 -0.02 -0.06 0.09 -0.04 2.70 2.66 2o4iA1 GLY 149 H -0.05 0.11 0.02 -0.55 8.43 7.96 2o4iA1 GLY 149 HA2 -0.13 0.10 0.43 -0.51 4.01 3.90 2o4iA1 GLY 149 HA3 -0.06 0.00 0.29 -0.51 4.01 3.73 2o4iA1 THR 150 H -0.09 -0.06 -0.53 -0.55 8.28 7.06 2o4iA1 THR 150 HA -0.01 0.10 0.48 -0.75 4.39 4.20 2o4iA1 THR 150 HB -0.03 0.08 0.08 -0.04 4.32 4.41 2o4iA1 THR 150 HG23 -0.04 -0.03 -0.01 -0.04 1.22 1.10 2o4iA1 PHE 151 H 0.22 0.65 0.42 -0.55 8.34 9.07 2o4iA1 PHE 151 HA -0.02 0.07 0.87 -0.75 4.62 4.79 2o4iA1 PHE 151 HB2 -0.04 -0.05 -0.00 -0.04 3.15 3.02 2o4iA1 PHE 151 HB3 -0.04 0.01 0.02 -0.04 3.06 3.01 2o4iA1 PHE 151 HD2 -0.03 -0.04 -0.34 -0.04 7.28 6.83 2o4iA1 PHE 151 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.25 2o4iA1 PHE 151 HZ -0.02 0.00 -0.04 -0.04 7.32 7.23 2o4iA1 CYS 152 H 0.12 0.73 0.39 -0.55 8.50 9.19 2o4iA1 CYS 152 HA -0.06 0.12 0.68 -0.75 4.58 4.56 2o4iA1 CYS 152 HB2 -1.14 -0.14 0.03 -0.04 2.97 1.69 2o4iA1 CYS 152 HB3 -0.24 0.05 -0.17 -0.04 2.97 2.58 2o4iA1 VAL 153 H 0.16 0.31 0.19 -0.55 8.24 8.35 2o4iA1 VAL 153 HA 0.21 0.10 0.57 -0.75 4.13 4.25 2o4iA1 VAL 153 HB 0.13 0.18 -0.13 -0.04 2.12 2.25 2o4iA1 VAL 153 HG13 0.19 0.03 -0.12 -0.04 0.97 1.02 2o4iA1 VAL 153 HG23 0.39 0.02 -0.09 -0.04 0.95 1.23 2o4iA1 ASP 154 H 0.29 0.27 0.19 -0.55 8.40 8.60 2o4iA1 ASP 154 HA 0.17 0.19 0.97 -0.75 4.63 5.20 2o4iA1 ASP 154 HB2 0.17 0.07 0.21 -0.04 2.71 3.12 2o4iA1 ASP 154 HB3 0.12 0.08 0.25 -0.04 2.70 3.10 2o4iA1 SER 155 H 0.08 0.32 0.21 -0.55 8.46 8.52 2o4iA1 SER 155 HA 0.08 0.19 0.35 -0.75 4.49 4.36 2o4iA1 SER 155 HB2 0.18 0.14 0.03 -0.04 3.95 4.26 2o4iA1 SER 155 HB3 0.21 0.08 -0.03 -0.04 3.93 4.15 2o4iA1 ILE 156 H -0.21 -0.11 -0.05 -0.55 8.25 7.33 2o4iA1 ILE 156 HA -0.17 0.20 0.53 -0.75 4.18 3.98 2o4iA1 ILE 156 HB -0.19 -0.14 0.16 -0.04 1.89 1.68 2o4iA1 ILE 156 HG12 -0.47 0.31 0.12 -0.04 1.49 1.40 2o4iA1 ILE 156 HG13 -1.02 -0.31 0.18 -0.04 1.21 0.02 2o4iA1 ILE 156 HG23 -0.17 0.06 -0.08 -0.04 0.93 0.70 2o4iA1 ILE 156 HD13 -0.20 -0.00 0.10 -0.04 0.88 0.73 2o4iA1 ALA 157 H -0.08 0.02 -0.14 -0.55 8.40 7.66 2o4iA1 ALA 157 HA -0.16 0.10 0.45 -0.75 4.34 3.96 2o4iA1 ALA 157 HB3 0.19 0.05 0.10 -0.04 1.41 1.71 2o4iA1 ALA 158 H -0.34 0.14 -0.33 -0.55 8.40 7.32 2o4iA1 ALA 158 HA -2.77 0.11 0.45 -0.75 4.34 1.38 2o4iA1 ALA 158 HB3 -0.30 0.04 0.05 -0.04 1.41 1.15 2o4iA1 LEU 159 H -0.25 0.51 -0.01 -0.55 8.37 8.07 2o4iA1 LEU 159 HA -0.09 0.07 0.42 -0.75 4.35 4.00 2o4iA1 LEU 159 HB2 -0.04 0.02 0.16 -0.04 1.64 1.75 2o4iA1 LEU 159 HB3 0.02 0.03 -0.01 -0.04 1.64 1.64 2o4iA1 LEU 159 HG 0.05 -0.05 -0.02 -0.04 1.64 1.58 2o4iA1 LEU 159 HD13 0.11 0.04 -0.01 -0.04 0.93 1.02 2o4iA1 LEU 159 HD23 0.03 0.02 -0.04 -0.04 0.89 0.87 2o4iA1 LYS 160 H -0.35 0.46 -0.18 -0.55 8.42 7.79 2o4iA1 LYS 160 HA -0.35 0.07 0.45 -0.75 4.32 3.74 2o4iA1 LYS 160 HB2 -0.35 0.04 0.13 -0.04 1.87 1.65 2o4iA1 LYS 160 HB3 -0.29 -0.00 -0.05 -0.04 1.79 1.40 2o4iA1 LYS 160 HG2 -1.47 0.04 0.03 -0.04 1.46 0.02 2o4iA1 LYS 160 HG3 -0.92 0.05 0.05 -0.04 1.46 0.60 2o4iA1 LYS 160 HD2 -0.29 -0.09 -0.07 -0.04 1.69 1.20 2o4iA1 LYS 160 HD3 -0.28 0.02 -0.02 -0.04 1.68 1.36 2o4iA1 LYS 160 HE2 -0.37 0.08 -0.01 -0.04 2.99 2.65 2o4iA1 LYS 160 HE3 -0.42 -0.06 -0.02 -0.04 2.99 2.45 2o4iA1 ALA 161 H -0.43 0.33 -0.31 -0.55 8.40 7.44 2o4iA1 ALA 161 HA -0.09 0.04 0.46 -0.75 4.34 4.00 2o4iA1 ALA 161 HB3 -0.37 0.03 0.10 -0.04 1.41 1.12 2o4iA1 LEU 162 H -0.27 0.45 -0.03 -0.55 8.37 7.96 2o4iA1 LEU 162 HA -0.04 0.01 0.38 -0.75 4.35 3.94 2o4iA1 LEU 162 HB2 0.06 0.00 0.12 -0.04 1.64 1.78 2o4iA1 LEU 162 HB3 0.07 0.02 -0.03 -0.04 1.64 1.65 2o4iA1 LEU 162 HG -0.28 0.12 0.04 -0.04 1.64 1.47 2o4iA1 LEU 162 HD13 0.01 -0.04 -0.09 -0.04 0.93 0.77 2o4iA1 LEU 162 HD23 -0.04 0.00 -0.17 -0.04 0.89 0.64 2o4iA1 GLU 163 H 0.05 0.52 -0.20 -0.55 8.60 8.42 2o4iA1 GLU 163 HA 0.30 0.10 0.42 -0.75 4.29 4.36 2o4iA1 GLU 163 HB2 0.12 -0.01 0.11 -0.04 2.09 2.27 2o4iA1 GLU 163 HB3 0.14 -0.01 -0.23 -0.04 1.99 1.85 2o4iA1 GLU 163 HG2 0.07 -0.00 3.76 -0.04 2.34 6.13 2o4iA1 GLU 163 HG3 0.08 0.02 0.25 -0.04 2.34 2.65 2o4iA1 GLN 164 H 0.03 0.31 -0.27 -0.55 8.47 8.00 2o4iA1 GLN 164 HA 0.06 0.03 0.70 -0.75 4.36 4.40 2o4iA1 GLN 164 HB2 0.01 0.12 0.13 -0.04 2.15 2.37 2o4iA1 GLN 164 HB3 0.03 -0.11 0.05 -0.04 2.02 1.96 2o4iA1 GLN 164 HG2 0.07 -0.02 0.06 -0.04 2.40 2.46 2o4iA1 GLN 164 HG3 0.04 0.12 0.05 -0.04 2.39 2.56 2o4iA1 GLN 164 HE21 0.04 -0.07 0.01 -0.04 6.97 6.91 2o4iA1 GLN 164 HE22 0.07 0.03 0.02 -0.04 7.69 7.76 2o4iA1 ALA 165 H 0.03 0.20 -0.50 -0.55 8.40 7.59 2o4iA1 ALA 165 HA 0.03 -0.01 0.61 -0.75 4.34 4.22 2o4iA1 ALA 165 HB3 0.02 -0.02 0.13 -0.04 1.41 1.50 2o4iA1 SER 166 H 0.01 -0.01 0.05 -0.55 8.46 7.96 2o4iA1 SER 166 HA 0.02 0.31 0.67 -0.75 4.49 4.74 2o4iA1 SER 166 HB2 0.03 0.08 -0.12 -0.04 3.95 3.90 2o4iA1 SER 166 HB3 0.01 -0.06 0.05 -0.04 3.93 3.90 2o4iA1 LYS 175 HA -0.05 -0.06 0.12 -0.75 4.32 3.57 2o4iA1 LYS 175 HB2 -0.07 0.05 0.05 -0.04 1.87 1.87 2o4iA1 LYS 175 HB3 -0.11 -0.14 0.13 -0.04 1.79 1.63 2o4iA1 LYS 175 HG2 -0.04 -0.08 0.06 -0.04 1.46 1.35 2o4iA1 LYS 175 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 2o4iA1 LYS 175 HD2 -0.02 0.04 0.02 -0.04 1.69 1.69 2o4iA1 LYS 175 HD3 -0.04 0.01 0.03 -0.04 1.68 1.64 2o4iA1 LYS 175 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 2o4iA1 LYS 175 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 2o4iA1 SER 176 H -0.13 0.07 0.06 -0.55 8.46 7.91 2o4iA1 SER 176 HA -0.07 -0.08 0.15 -0.75 4.49 3.73 2o4iA1 SER 176 HB2 -0.07 0.03 0.13 -0.04 3.95 4.00 2o4iA1 SER 176 HB3 -0.12 0.08 0.14 -0.04 3.93 3.99 2o4iA1 TYR 177 H 0.08 0.08 0.04 -0.55 8.29 7.94 2o4iA1 TYR 177 HA -0.02 0.29 0.87 -0.75 4.56 4.93 2o4iA1 TYR 177 HB2 -0.02 -0.08 0.15 -0.04 3.06 3.07 2o4iA1 TYR 177 HB3 -0.01 -0.10 0.22 -0.04 2.98 3.04 2o4iA1 TYR 177 HD2 -0.04 -0.11 -0.01 -0.04 7.15 6.95 2o4iA1 TYR 177 HE2 -0.05 0.00 -0.05 -0.04 6.85 6.71 2o4iA1 SER 178 H 0.01 0.13 -0.30 -0.55 8.46 7.75 2o4iA1 SER 178 HA 0.16 0.14 0.66 -0.75 4.49 4.70 2o4iA1 SER 178 HB2 -0.03 -0.16 0.01 -0.04 3.95 3.73 2o4iA1 SER 178 HB3 -0.00 -0.03 0.14 -0.04 3.93 4.00 2o4iA1 LEU 179 H -0.08 0.15 0.15 -0.55 8.37 8.04 2o4iA1 LEU 179 HA -0.58 0.16 0.45 -0.75 4.35 3.63 2o4iA1 LEU 179 HB2 -0.54 -0.02 0.14 -0.04 1.64 1.19 2o4iA1 LEU 179 HB3 -0.19 -0.06 0.15 -0.04 1.64 1.50 2o4iA1 LEU 179 HG -0.20 0.04 -0.17 -0.04 1.64 1.26 2o4iA1 LEU 179 HD13 -0.31 0.01 -0.04 -0.04 0.93 0.54 2o4iA1 LEU 179 HD23 -0.13 0.03 0.05 -0.04 0.89 0.79 2o4iA1 GLY 180 H -0.09 0.04 -0.04 -0.55 8.43 7.79 2o4iA1 GLY 180 HA2 -0.05 0.16 0.43 -0.51 4.01 4.04 2o4iA1 GLY 180 HA3 -0.05 0.06 0.26 -0.51 4.01 3.77 2o4iA1 SER 181 H -0.06 -0.07 -0.39 -0.55 8.46 7.39 2o4iA1 SER 181 HA -0.10 0.12 0.41 -0.75 4.49 4.17 2o4iA1 SER 181 HB2 -0.08 -0.04 -0.04 -0.04 3.95 3.75 2o4iA1 SER 181 HB3 -0.13 0.18 0.00 -0.04 3.93 3.94 2o4iA1 ILE 182 H -0.09 0.35 -0.24 -0.55 8.25 7.71 2o4iA1 ILE 182 HA -0.24 0.14 0.50 -0.75 4.18 3.83 2o4iA1 ILE 182 HB -0.08 0.02 0.12 -0.04 1.89 1.91 2o4iA1 ILE 182 HG12 -0.01 0.07 0.02 -0.04 1.49 1.52 2o4iA1 ILE 182 HG13 -0.01 -0.02 -0.00 -0.04 1.21 1.14 2o4iA1 ILE 182 HG23 -0.17 0.01 -0.13 -0.04 0.93 0.60 2o4iA1 ILE 182 HD13 0.20 -0.03 -0.11 -0.04 0.88 0.90 2o4iA1 TYR 183 H -0.01 0.34 -0.11 -0.55 8.29 7.96 2o4iA1 TYR 183 HA -0.13 0.08 0.36 -0.75 4.56 4.12 2o4iA1 TYR 183 HB2 -0.08 0.02 0.10 -0.04 3.06 3.06 2o4iA1 TYR 183 HB3 -0.10 -0.00 0.12 -0.04 2.98 2.96 2o4iA1 TYR 183 HD2 0.01 0.06 -0.13 -0.04 7.15 7.06 2o4iA1 TYR 183 HE2 -0.08 0.05 -0.46 -0.04 6.85 6.33 2o4iA1 THR 184 H -0.09 0.34 -0.24 -0.55 8.28 7.75 2o4iA1 THR 184 HA -0.26 0.04 0.51 -0.75 4.39 3.92 2o4iA1 THR 184 HB -0.12 -0.04 -0.04 -0.04 4.32 4.07 2o4iA1 THR 184 HG23 0.04 0.04 -0.00 -0.04 1.22 1.26 2o4iA1 ARG 185 H -0.48 0.29 -0.33 -0.55 8.46 7.40 2o4iA1 ARG 185 HA -1.28 0.01 0.51 -0.75 4.34 2.82 2o4iA1 ARG 185 HB2 -0.47 0.09 0.26 -0.04 1.90 1.73 2o4iA1 ARG 185 HB3 -0.54 0.01 -0.03 -0.04 1.80 1.20 2o4iA1 ARG 185 HG2 -0.39 -0.06 0.05 -0.04 1.67 1.23 2o4iA1 ARG 185 HG3 -0.32 0.07 0.07 -0.04 1.67 1.45 2o4iA1 ARG 185 HD2 -0.25 0.01 -0.01 -0.04 3.22 2.93 2o4iA1 ARG 185 HD3 -0.21 -0.06 -0.02 -0.04 3.22 2.88 2o4iA1 LEU 186 H -0.76 0.38 -0.12 -0.55 8.37 7.33 2o4iA1 LEU 186 HA -0.82 0.07 0.36 -0.75 4.35 3.20 2o4iA1 LEU 186 HB2 -1.28 -0.01 0.12 -0.04 1.64 0.43 2o4iA1 LEU 186 HB3 -1.60 0.03 0.01 -0.04 1.64 0.04 2o4iA1 LEU 186 HG -0.82 0.10 0.09 -0.04 1.64 0.97 2o4iA1 LEU 186 HD13 -0.59 -0.04 -0.03 -0.04 0.93 0.24 2o4iA1 LEU 186 HD23 -2.13 -0.00 -0.00 -0.04 0.89 -1.28 2o4iA1 TYR 187 H -0.73 0.30 -0.03 -0.55 8.29 7.28 2o4iA1 TYR 187 HA -0.13 0.34 0.79 -0.75 4.56 4.81 2o4iA1 TYR 187 HB2 -0.63 -0.07 -0.05 -0.04 3.06 2.27 2o4iA1 TYR 187 HB3 -0.20 -0.00 -0.02 -0.04 2.98 2.71 2o4iA1 TYR 187 HD2 -0.48 0.14 -0.20 -0.04 7.15 6.57 2o4iA1 TYR 187 HE2 0.01 -0.02 -0.17 -0.04 6.85 6.62 2o4iA1 TRP 188 H -0.67 0.22 -0.14 -0.55 7.97 6.83 2o4iA1 TRP 188 HA -0.07 0.15 0.37 -0.75 4.62 4.32 2o4iA1 TRP 188 HB2 -0.02 0.16 -0.04 -0.04 3.23 3.29 2o4iA1 TRP 188 HB3 -0.03 -0.13 0.16 -0.04 3.23 3.20 2o4iA1 TRP 188 HD1 -0.03 0.02 -0.26 -0.04 7.22 6.91 2o4iA1 TRP 188 HE1 -0.04 -0.02 -0.02 -0.04 10.20 10.08 2o4iA1 TRP 188 HE3 -0.05 -0.09 0.00 -0.04 7.59 7.42 2o4iA1 TRP 188 HZ2 -0.07 -0.04 0.03 -0.04 7.44 7.32 2o4iA1 TRP 188 HZ3 -0.05 -0.12 -0.04 -0.04 7.13 6.88 2o4iA1 TRP 188 HH2 -0.07 -0.09 0.00 -0.04 7.19 7.00 2o4iA1 GLN 189 H -0.12 0.18 -0.08 -0.55 8.47 7.90 2o4iA1 GLN 189 HA 0.11 0.11 0.69 -0.75 4.36 4.51 2o4iA1 GLN 189 HB2 0.02 -0.03 -0.18 -0.04 2.15 1.92 2o4iA1 GLN 189 HB3 0.14 -0.00 -0.02 -0.04 2.02 2.10 2o4iA1 GLN 189 HG2 0.08 -0.01 -0.05 -0.04 2.40 2.38 2o4iA1 GLN 189 HG3 0.08 0.26 -0.57 -0.04 2.39 2.11 2o4iA1 GLN 189 HE21 0.02 -0.12 -0.01 -0.04 6.97 6.82 2o4iA1 GLN 189 HE22 0.06 0.18 -0.06 -0.04 7.69 7.84 2o4iA1 ALA 190 H 0.11 0.12 0.07 -0.55 8.40 8.15 2o4iA1 ALA 190 HA 0.12 0.10 0.62 -0.75 4.34 4.43 2o4iA1 ALA 190 HB3 0.05 -0.00 0.04 -0.04 1.41 1.46 2o4iA1 PRO 191 HA -0.49 0.09 0.43 -0.51 4.44 3.97 2o4iA1 PRO 191 HB2 -0.16 -0.07 -0.14 -0.04 2.28 1.87 2o4iA1 PRO 191 HB3 -0.39 0.06 -0.02 -0.04 2.02 1.62 2o4iA1 PRO 191 HG2 -0.09 -0.10 0.04 -0.04 2.03 1.84 2o4iA1 PRO 191 HG3 -0.14 0.08 0.05 -0.04 2.03 1.99 2o4iA1 PRO 191 HD2 -0.00 0.03 0.16 -0.04 3.68 3.83 2o4iA1 PRO 191 HD3 0.11 0.23 0.23 -0.04 3.65 4.17 2o4iA1 THR 192 H -0.20 0.16 0.09 -0.55 8.28 7.78 2o4iA1 THR 192 HA -0.04 0.06 0.58 -0.75 4.39 4.23 2o4iA1 THR 192 HB -0.07 0.01 0.07 -0.04 4.32 4.28 2o4iA1 THR 192 HG23 -0.03 -0.00 -0.06 -0.04 1.22 1.09 2o4iA1 ASP 193 H -0.04 0.13 0.10 -0.55 8.40 8.04 2o4iA1 ASP 193 HA -0.03 0.05 0.34 -0.75 4.63 4.23 2o4iA1 ASP 193 HB2 -0.05 0.09 -0.07 -0.04 2.71 2.65 2o4iA1 ASP 193 HB3 -0.03 -0.02 0.06 -0.04 2.70 2.66 2o4iA1 SER 194 H -0.05 0.10 -0.07 -0.55 8.46 7.89 2o4iA1 SER 194 HA -0.07 0.05 0.46 -0.75 4.49 4.19 2o4iA1 SER 194 HB2 -0.04 0.06 -0.04 -0.04 3.95 3.89 2o4iA1 SER 194 HB3 -0.05 -0.10 0.03 -0.04 3.93 3.76 2o4iA1 ALA 195 H -0.04 0.04 0.05 -0.55 8.40 7.90 2o4iA1 ALA 195 HA -0.02 -0.09 0.23 -0.75 4.34 3.70 2o4iA1 ALA 195 HB3 -0.02 0.02 -0.22 -0.04 1.41 1.15 2o4iA1 THR 196 H -0.03 0.12 -0.20 -0.55 8.28 7.62 2o4iA1 THR 196 HA -0.00 0.18 0.45 -0.75 4.39 4.26 2o4iA1 THR 196 HB -0.01 -0.12 -0.00 -0.04 4.32 4.15 2o4iA1 THR 196 HG23 -0.01 0.10 -0.16 -0.04 1.22 1.10 2o4iA1 ALA 197 H 0.01 0.25 -0.02 -0.55 8.40 8.09 2o4iA1 ALA 197 HA 0.02 0.03 0.08 -0.75 4.34 3.72 2o4iA1 ALA 197 HB3 0.02 0.03 -0.19 -0.04 1.41 1.22 2o4iA1 GLU 198 H -0.00 0.09 -0.27 -0.55 8.60 7.87 2o4iA1 GLU 198 HA 0.00 0.12 0.42 -0.75 4.29 4.08 2o4iA1 GLU 198 HB2 -0.00 -0.00 0.03 -0.04 2.09 2.07 2o4iA1 GLU 198 HB3 -0.01 0.01 0.00 -0.04 1.99 1.95 2o4iA1 GLU 198 HG2 -0.01 0.03 -0.19 -0.04 2.34 2.12 2o4iA1 GLU 198 HG3 0.00 0.02 -0.04 -0.04 2.34 2.28 2o4iA1 GLY 199 H -0.02 0.05 -0.18 -0.55 8.43 7.73 2o4iA1 GLY 199 HA2 -0.06 0.05 0.37 -0.51 4.01 3.87 2o4iA1 GLY 199 HA3 -0.05 0.37 0.37 -0.51 4.01 4.20 2o4iA1 ASP 200 H -0.04 0.53 -0.22 -0.55 8.40 8.12 2o4iA1 ASP 200 HA -0.09 0.06 0.54 -0.75 4.63 4.39 2o4iA1 ASP 200 HB2 -0.01 0.13 -0.01 -0.04 2.71 2.77 2o4iA1 ASP 200 HB3 -0.03 -0.06 -0.01 -0.04 2.70 2.55 2o4iA1 VAL 201 H -0.01 0.37 -0.21 -0.55 8.24 7.84 2o4iA1 VAL 201 HA 0.03 -0.01 0.44 -0.75 4.13 3.85 2o4iA1 VAL 201 HB 0.02 0.09 0.15 -0.04 2.12 2.33 2o4iA1 VAL 201 HG13 0.09 -0.01 -0.25 -0.04 0.97 0.75 2o4iA1 VAL 201 HG23 0.07 0.05 -0.09 -0.04 0.95 0.94 2o4iA1 LEU 202 H -0.05 0.65 -0.08 -0.55 8.37 8.34 2o4iA1 LEU 202 HA -0.10 0.07 0.45 -0.75 4.35 4.02 2o4iA1 LEU 202 HB2 -0.08 0.10 0.09 -0.04 1.64 1.70 2o4iA1 LEU 202 HB3 -0.08 0.01 -0.01 -0.04 1.64 1.53 2o4iA1 LEU 202 HG -0.03 0.03 -0.00 -0.04 1.64 1.60 2o4iA1 LEU 202 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2o4iA1 LEU 202 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 2o4iA1 THR 203 H -0.13 0.37 -0.30 -0.55 8.28 7.67 2o4iA1 THR 203 HA -0.24 0.08 0.48 -0.75 4.39 3.97 2o4iA1 THR 203 HB -0.17 0.04 0.14 -0.04 4.32 4.29 2o4iA1 THR 203 HG23 -0.36 -0.03 -0.11 -0.04 1.22 0.67 2o4iA1 LEU 204 H -0.09 0.49 -0.21 -0.55 8.37 8.01 2o4iA1 LEU 204 HA -0.03 -0.04 0.45 -0.75 4.35 3.98 2o4iA1 LEU 204 HB2 0.02 -0.05 0.15 -0.04 1.64 1.71 2o4iA1 LEU 204 HB3 0.01 0.20 0.18 -0.04 1.64 1.98 2o4iA1 LEU 204 HG 0.22 0.08 -0.23 -0.04 1.64 1.67 2o4iA1 LEU 204 HD13 0.19 -0.05 0.01 -0.04 0.93 1.04 2o4iA1 LEU 204 HD23 0.25 -0.06 -0.05 -0.04 0.89 0.99 2o4iA1 LEU 205 H -0.23 0.54 -0.19 -0.55 8.37 7.94 2o4iA1 LEU 205 HA -0.84 -0.02 0.40 -0.75 4.35 3.13 2o4iA1 LEU 205 HB2 -0.61 -0.01 0.09 -0.04 1.64 1.07 2o4iA1 LEU 205 HB3 -0.24 0.14 0.14 -0.04 1.64 1.64 2o4iA1 LEU 205 HG -0.17 0.07 -0.29 -0.04 1.64 1.22 2o4iA1 LEU 205 HD13 -0.43 -0.02 -0.03 -0.04 0.93 0.41 2o4iA1 LEU 205 HD23 -0.09 -0.00 -0.04 -0.04 0.89 0.71 2o4iA1 SER 206 H -0.09 0.45 -0.22 -0.55 8.46 8.04 2o4iA1 SER 206 HA -0.01 0.11 0.33 -0.75 4.49 4.17 2o4iA1 SER 206 HB2 0.12 0.04 0.12 -0.04 3.95 4.19 2o4iA1 SER 206 HB3 -0.01 -0.00 -0.01 -0.04 3.93 3.87 2o4iA1 ILE 207 H 0.09 0.39 -0.22 -0.55 8.25 7.96 2o4iA1 ILE 207 HA 0.19 0.07 0.42 -0.75 4.18 4.12 2o4iA1 ILE 207 HB 0.07 0.10 0.14 -0.04 1.89 2.16 2o4iA1 ILE 207 HG12 0.05 -0.00 -0.06 -0.04 1.49 1.43 2o4iA1 ILE 207 HG13 0.16 0.18 0.07 -0.04 1.21 1.58 2o4iA1 ILE 207 HG23 0.05 -0.03 -0.14 -0.04 0.93 0.77 2o4iA1 ILE 207 HD13 -0.05 -0.03 0.01 -0.04 0.88 0.77 2o4iA1 CYS 208 H 0.07 0.47 -0.22 -0.55 8.50 8.27 2o4iA1 CYS 208 HA 0.19 -0.02 0.43 -0.75 4.58 4.43 2o4iA1 CYS 208 HB2 0.09 0.15 0.08 -0.04 2.97 3.24 2o4iA1 CYS 208 HB3 0.29 -0.07 0.02 -0.04 2.97 3.16 2o4iA1 GLN 209 H 0.11 0.44 -0.34 -0.55 8.47 8.13 2o4iA1 GLN 209 HA 0.11 0.00 0.54 -0.75 4.36 4.27 2o4iA1 GLN 209 HB2 0.08 0.11 0.07 -0.04 2.15 2.36 2o4iA1 GLN 209 HB3 0.09 -0.01 0.07 -0.04 2.02 2.12 2o4iA1 GLN 209 HG2 0.06 -0.04 -0.03 -0.04 2.40 2.35 2o4iA1 GLN 209 HG3 0.01 0.03 -0.09 -0.04 2.39 2.30 2o4iA1 GLN 209 HE21 0.02 0.27 -0.02 -0.04 6.97 7.20 2o4iA1 GLN 209 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.62 2o4iA1 TRP 210 H 0.36 0.28 -0.60 -0.55 7.97 7.46 2o4iA1 TRP 210 HA 0.12 0.07 0.47 -0.75 4.62 4.52 2o4iA1 TRP 210 HB2 0.03 0.04 0.16 -0.04 3.23 3.43 2o4iA1 TRP 210 HB3 0.01 -0.07 0.15 -0.04 3.23 3.27 2o4iA1 TRP 210 HD1 -0.05 0.03 0.09 -0.04 7.22 7.25 2o4iA1 TRP 210 HE1 -0.09 0.07 0.03 -0.04 10.20 10.18 2o4iA1 TRP 210 HE3 -0.04 -0.04 -0.02 -0.04 7.59 7.45 2o4iA1 TRP 210 HZ2 -0.05 0.01 -0.00 -0.04 7.44 7.36 2o4iA1 TRP 210 HZ3 -0.05 -0.07 -0.15 -0.04 7.13 6.82 2o4iA1 TRP 210 HH2 -0.04 0.08 -0.03 -0.04 7.19 7.16 2o4iA1 LYS 211 H 0.12 0.16 -0.16 -0.55 8.42 7.98 2o4iA1 LYS 211 HA -0.20 0.21 0.64 -0.75 4.32 4.23 2o4iA1 LYS 211 HB2 -0.40 -0.01 0.10 -0.04 1.87 1.52 2o4iA1 LYS 211 HB3 -0.25 -0.17 0.09 -0.04 1.79 1.42 2o4iA1 LYS 211 HG2 -0.52 0.07 0.11 -0.04 1.46 1.08 2o4iA1 LYS 211 HG3 -1.49 0.05 -0.22 -0.04 1.46 -0.24 2o4iA1 LYS 211 HD2 -0.34 -0.12 0.00 -0.04 1.69 1.20 2o4iA1 LYS 211 HD3 -0.51 0.05 -0.01 -0.04 1.68 1.17 2o4iA1 LYS 211 HE2 -1.46 0.03 -0.07 -0.04 2.99 1.44 2o4iA1 LYS 211 HE3 -0.52 -0.13 -0.04 -0.04 2.99 2.26 2o4iA1 PRO 212 HA 0.08 0.20 0.34 -0.51 4.44 4.56 2o4iA1 PRO 212 HB2 0.06 -0.03 -0.24 -0.04 2.28 2.02 2o4iA1 PRO 212 HB3 0.08 0.08 0.03 -0.04 2.02 2.17 2o4iA1 PRO 212 HG2 0.02 -0.08 0.07 -0.04 2.03 1.99 2o4iA1 PRO 212 HG3 0.04 0.21 -0.03 -0.04 2.03 2.21 2o4iA1 PRO 212 HD2 -0.04 0.01 0.06 -0.04 3.68 3.67 2o4iA1 PRO 212 HD3 0.01 0.50 -0.32 -0.04 3.65 3.80 2o4iA1 GLN 213 H 0.00 0.27 0.00 -0.55 8.47 8.20 2o4iA1 GLN 213 HA 0.02 0.06 0.40 -0.75 4.36 4.09 2o4iA1 GLN 213 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 2o4iA1 GLN 213 HB3 0.01 0.10 0.12 -0.04 2.02 2.22 2o4iA1 GLN 213 HG2 -0.02 -0.01 -0.20 -0.04 2.40 2.14 2o4iA1 GLN 213 HG3 -0.01 0.01 -0.04 -0.04 2.39 2.31 2o4iA1 GLN 213 HE21 -0.07 0.11 0.04 -0.04 6.97 7.00 2o4iA1 GLN 213 HE22 -0.07 -0.07 -0.03 -0.04 7.69 7.48 2o4iA1 ALA 214 H -0.02 0.12 -0.42 -0.55 8.40 7.53 2o4iA1 ALA 214 HA 0.03 0.08 0.58 -0.75 4.34 4.27 2o4iA1 ALA 214 HB3 -0.05 0.05 0.02 -0.04 1.41 1.38 2o4iA1 LEU 215 H 0.04 0.50 -0.07 -0.55 8.37 8.29 2o4iA1 LEU 215 HA 0.11 -0.00 0.46 -0.75 4.35 4.16 2o4iA1 LEU 215 HB2 0.09 0.07 0.14 -0.04 1.64 1.90 2o4iA1 LEU 215 HB3 0.11 0.15 0.23 -0.04 1.64 2.09 2o4iA1 LEU 215 HG 0.16 0.02 0.01 -0.04 1.64 1.79 2o4iA1 LEU 215 HD13 0.17 -0.01 -0.28 -0.04 0.93 0.78 2o4iA1 LEU 215 HD23 0.14 -0.05 -0.01 -0.04 0.89 0.92 2o4iA1 LEU 216 H 0.07 0.83 0.00 -0.55 8.37 8.73 2o4iA1 LEU 216 HA 0.05 -0.01 0.38 -0.75 4.35 4.02 2o4iA1 LEU 216 HB2 0.02 0.07 0.14 -0.04 1.64 1.83 2o4iA1 LEU 216 HB3 -0.03 -0.03 -0.04 -0.04 1.64 1.51 2o4iA1 LEU 216 HG 0.05 0.14 0.00 -0.04 1.64 1.79 2o4iA1 LEU 216 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2o4iA1 LEU 216 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2o4iA1 GLN 217 H 0.06 0.39 -0.32 -0.55 8.47 8.06 2o4iA1 GLN 217 HA -0.01 0.01 0.35 -0.75 4.36 3.95 2o4iA1 GLN 217 HB2 0.04 0.09 0.14 -0.04 2.15 2.39 2o4iA1 GLN 217 HB3 0.08 0.10 0.07 -0.04 2.02 2.23 2o4iA1 GLN 217 HG2 0.04 -0.01 -0.05 -0.04 2.40 2.34 2o4iA1 GLN 217 HG3 0.02 -0.03 0.08 -0.04 2.39 2.41 2o4iA1 GLN 217 HE21 0.03 -0.02 0.00 -0.04 6.97 6.93 2o4iA1 GLN 217 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 2o4iA1 TRP 218 H 0.28 0.39 -0.32 -0.55 7.97 7.77 2o4iA1 TRP 218 HA 0.10 0.05 0.56 -0.75 4.62 4.57 2o4iA1 TRP 218 HB2 0.03 0.07 0.10 -0.04 3.23 3.39 2o4iA1 TRP 218 HB3 0.02 0.09 0.12 -0.04 3.23 3.43 2o4iA1 TRP 218 HD1 0.02 0.01 -0.01 -0.04 7.22 7.21 2o4iA1 TRP 218 HE1 -0.38 -0.01 -0.01 -0.04 10.20 9.76 2o4iA1 TRP 218 HE3 0.02 0.09 -0.33 -0.04 7.59 7.33 2o4iA1 TRP 218 HZ2 -0.50 0.00 -0.12 -0.04 7.44 6.79 2o4iA1 TRP 218 HZ3 0.01 -0.05 -0.13 -0.04 7.13 6.92 2o4iA1 TRP 218 HH2 -0.10 -0.12 -0.14 -0.04 7.19 6.79 2o4iA1 VAL 219 H 0.28 0.59 -0.09 -0.55 8.24 8.47 2o4iA1 VAL 219 HA 0.12 -0.03 0.35 -0.75 4.13 3.81 2o4iA1 VAL 219 HB 0.05 0.17 0.12 -0.04 2.12 2.42 2o4iA1 VAL 219 HG13 0.01 -0.03 -0.18 -0.04 0.97 0.73 2o4iA1 VAL 219 HG23 0.27 0.07 -0.04 -0.04 0.95 1.20 2o4iA1 ASP 220 H -0.06 0.51 -0.16 -0.55 8.40 8.13 2o4iA1 ASP 220 HA -0.21 -0.04 0.36 -0.75 4.63 3.99 2o4iA1 ASP 220 HB2 -0.12 0.17 0.12 -0.04 2.71 2.85 2o4iA1 ASP 220 HB3 -0.16 0.02 -0.04 -0.04 2.70 2.48 2o4iA1 GLU 221 H -0.19 0.30 -0.35 -0.55 8.60 7.81 2o4iA1 GLU 221 HA -0.24 0.10 0.48 -0.75 4.29 3.87 2o4iA1 GLU 221 HB2 -0.31 0.07 0.08 -0.04 2.09 1.89 2o4iA1 GLU 221 HB3 -0.36 -0.07 0.10 -0.04 1.99 1.63 2o4iA1 GLU 221 HG2 -0.12 -0.05 0.01 -0.04 2.34 2.14 2o4iA1 GLU 221 HG3 -0.11 0.05 0.05 -0.04 2.34 2.30 2o4iA1 HIS 222 H -0.38 0.28 -0.27 -0.55 8.41 7.50 2o4iA1 HIS 222 HA -0.34 0.17 0.88 -0.75 4.63 4.58 2o4iA1 HIS 222 HB2 -1.66 0.10 0.03 -0.04 3.26 1.70 2o4iA1 HIS 222 HB3 -0.72 -0.15 0.14 -0.04 3.20 2.43 2o4iA1 HIS 222 HD2 -0.20 -0.06 0.02 -0.04 6.97 6.68 2o4iA1 HIS 222 HE1 -0.25 -0.03 -0.04 -0.04 7.75 7.39 2o4iA1 ALA 223 H -0.20 0.30 -0.10 -0.55 8.40 7.85 2o4iA1 ALA 223 HA -0.01 0.06 0.66 -0.75 4.34 4.29 2o4iA1 ALA 223 HB3 -0.16 -0.01 0.03 -0.04 1.41 1.23 2o4iA1 ARG 224 H 0.09 0.43 0.40 -0.55 8.46 8.82 2o4iA1 ARG 224 HA 0.18 0.23 0.86 -0.75 4.34 4.86 2o4iA1 ARG 224 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 2o4iA1 ARG 224 HB3 0.02 0.05 -0.09 -0.04 1.80 1.74 2o4iA1 ARG 224 HG2 0.04 0.03 0.07 -0.04 1.67 1.77 2o4iA1 ARG 224 HG3 -0.00 -0.02 -0.18 -0.04 1.67 1.43 2o4iA1 ARG 224 HD2 -0.01 0.03 -0.08 -0.04 3.22 3.12 2o4iA1 ARG 224 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 2o4iA1 PRO 225 HA -0.34 0.21 0.61 -0.51 4.44 4.41 2o4iA1 PRO 225 HB2 -0.12 -0.16 0.04 -0.04 2.28 2.00 2o4iA1 PRO 225 HB3 -0.30 0.17 0.12 -0.04 2.02 1.97 2o4iA1 PRO 225 HG2 -0.06 0.02 0.08 -0.04 2.03 2.03 2o4iA1 PRO 225 HG3 -0.16 0.11 0.07 -0.04 2.03 2.01 2o4iA1 PRO 225 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 2o4iA1 PRO 225 HD3 0.13 0.21 0.23 -0.04 3.65 4.18 2o4iA1 PHE 226 H -0.02 0.71 0.27 -0.55 8.34 8.74 2o4iA1 PHE 226 HA -0.18 -0.01 0.36 -0.75 4.62 4.03 2o4iA1 PHE 226 HB2 -0.17 0.00 -0.09 -0.04 3.15 2.84 2o4iA1 PHE 226 HB3 -0.13 0.32 0.09 -0.04 3.06 3.30 2o4iA1 PHE 226 HD2 -0.25 0.02 -0.17 -0.04 7.28 6.84 2o4iA1 PHE 226 HE2 0.04 -0.07 -0.08 -0.04 7.38 7.23 2o4iA1 PHE 226 HZ 0.05 -0.03 -0.09 -0.04 7.32 7.21 2o4iA1 SER 227 H -0.03 0.19 -0.14 -0.55 8.46 7.94 2o4iA1 SER 227 HA -0.06 0.10 0.38 -0.75 4.49 4.14 2o4iA1 SER 227 HB2 -0.04 -0.00 0.00 -0.04 3.95 3.86 2o4iA1 SER 227 HB3 -0.01 -0.00 0.08 -0.04 3.93 3.96 2o4iA1 THR 228 H -0.11 0.23 -0.51 -0.55 8.28 7.35 2o4iA1 THR 228 HA -0.08 0.07 0.49 -0.75 4.39 4.13 2o4iA1 THR 228 HB -0.05 -0.06 0.04 -0.04 4.32 4.21 2o4iA1 THR 228 HG23 -0.05 -0.03 -0.00 -0.04 1.22 1.10 2o4iA1 VAL 229 H -0.28 0.32 -0.39 -0.55 8.24 7.34 2o4iA1 VAL 229 HA -0.12 -0.05 0.44 -0.75 4.13 3.64 2o4iA1 VAL 229 HB -0.74 0.18 0.07 -0.04 2.12 1.59 2o4iA1 VAL 229 HG13 -0.10 -0.02 -0.28 -0.04 0.97 0.53 2o4iA1 VAL 229 HG23 -0.27 -0.03 -0.04 -0.04 0.95 0.57 2o4iA1 LYS 230 H -0.08 0.06 0.19 -0.55 8.42 8.04 2o4iA1 LYS 230 HA -0.08 0.12 0.42 -0.75 4.32 4.02 2o4iA1 LYS 230 HB2 -0.04 -0.07 0.09 -0.04 1.87 1.82 2o4iA1 LYS 230 HB3 -0.04 0.05 0.04 -0.04 1.79 1.79 2o4iA1 LYS 230 HG2 -0.04 0.01 0.02 -0.04 1.46 1.41 2o4iA1 LYS 230 HG3 -0.05 0.10 0.10 -0.04 1.46 1.58 2o4iA1 LYS 230 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.63 2o4iA1 LYS 230 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2o4iA1 LYS 230 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 2o4iA1 LYS 230 HE3 -0.02 0.04 0.03 -0.04 2.99 3.00 2o4iA1 PRO 231 HA -0.11 0.09 0.48 -0.51 4.44 4.39 2o4iA1 PRO 231 HB2 -0.16 0.00 0.05 -0.04 2.28 2.13 2o4iA1 PRO 231 HB3 -0.11 0.04 -0.05 -0.04 2.02 1.85 2o4iA1 PRO 231 HG2 -0.06 -0.04 -0.13 -0.04 2.03 1.76 2o4iA1 PRO 231 HG3 -0.07 0.07 -0.02 -0.04 2.03 1.97 2o4iA1 PRO 231 HD2 -0.05 0.04 0.13 -0.04 3.68 3.76 2o4iA1 PRO 231 HD3 -0.08 0.21 0.15 -0.04 3.65 3.90 2o4iA1 MET 232 H -0.18 0.32 0.15 -0.55 8.47 8.20 2o4iA1 MET 232 HA -0.00 0.13 0.50 -0.75 4.52 4.39 2o4iA1 MET 232 HB2 -0.09 -0.10 -0.27 -0.04 2.15 1.65 2o4iA1 MET 232 HB3 -0.14 -0.00 -0.00 -0.04 2.03 1.85 2o4iA1 MET 232 HG2 0.23 0.04 -0.06 -0.04 2.63 2.80 2o4iA1 MET 232 HG3 0.05 0.03 0.04 -0.04 2.56 2.64 2o4iA1 MET 232 HE3 -0.23 -0.01 0.02 -0.04 2.10 1.84 2o4iA1 TYR 233 H -0.38 0.18 0.07 -0.55 8.29 7.62 2o4iA1 TYR 233 HA -0.02 0.13 0.34 -0.75 4.56 4.26 2o4iA1 TYR 233 HB2 -0.02 -0.08 0.11 -0.04 3.06 3.02 2o4iA1 TYR 233 HB3 -0.02 0.16 -0.01 -0.04 2.98 3.07 2o4iA1 TYR 233 HD2 -0.03 0.01 -0.27 -0.04 7.15 6.82 2o4iA1 TYR 233 HE2 -0.05 -0.00 -0.10 -0.04 6.85 6.66 2o4iA1 GLY 234 H 0.16 0.16 0.01 -0.55 8.43 8.21 2o4iA1 GLY 234 HA2 0.08 0.04 0.17 -0.51 4.01 3.78 2o4iA1 GLY 234 HA3 0.03 0.18 0.29 -0.51 4.01 4.00