============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 31 0.900 -9.297 -14.002 -15.785 -99.200 -91.000 TYR 37 0.840 -3.849 -12.339 -15.695 -99.200 -91.000 TRP 40 1.040 6.388 -11.646 -6.229 -99.200 -91.000 TRP6 40 1.020 6.254 -11.479 -3.875 -99.200 -91.000 TYR 41 0.840 3.844 -4.416 -9.592 -99.200 -91.000 TYR 54 0.840 5.604 -10.805 -17.304 -99.200 -91.000 PHE 60 1.000 9.190 -4.762 -17.332 -99.200 -91.000 PHE 67 1.000 15.404 -8.775 -7.849 -99.200 -91.000 PHE 76 1.000 0.668 -17.088 -5.895 -99.200 -91.000 TYR 91 0.840 11.946 -6.508 -2.913 -99.200 -91.000 TYR 92 0.840 4.491 -2.168 -1.738 -99.200 -91.000 PHE 94 1.000 -1.914 -5.712 -8.592 -99.200 -91.000 HIS 98 0.900 -10.119 -13.593 -8.317 -99.200 -91.000 PHE 103 1.000 -0.615 -2.574 -5.460 -99.200 -91.000 PHE 123 1.000 17.131 17.683 24.078 -99.200 -91.000 PHE 140 1.000 15.692 15.045 19.501 -99.200 -91.000 PHE 144 1.000 16.087 3.015 17.756 -99.200 -91.000 TYR 145 0.840 19.557 -3.274 12.824 -99.200 -91.000 TRP 153 1.040 6.854 10.645 26.713 -99.200 -91.000 TRP6 153 1.020 8.432 12.332 27.181 -99.200 -91.000 TRP 168 1.040 10.034 4.706 15.342 -99.200 -91.000 TRP6 168 1.020 7.773 5.061 15.910 -99.200 -91.000 TYR 178 0.840 15.688 1.264 11.211 -99.200 -91.000 TYR 191 0.840 6.755 21.705 32.083 -99.200 -91.000 HIS 194 0.900 1.135 16.756 37.361 -99.200 -91.000 TYR 197 0.840 6.990 17.027 33.397 -99.200 -91.000 HIS 203 0.900 17.083 -1.573 20.729 -99.200 -91.000 PHE 214 1.000 12.357 17.775 32.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ifoB1 ASP 1 HA -0.01 0.00 0.12 -0.75 4.63 3.99 3ifoB1 ASP 1 HB2 -0.00 -0.06 -0.10 -0.04 2.71 2.52 3ifoB1 ASP 1 HB3 -0.01 0.05 -0.09 -0.04 2.70 2.61 3ifoB1 VAL 2 H -0.02 0.21 -0.02 -0.55 8.24 7.86 3ifoB1 VAL 2 HA -0.02 0.07 0.61 -0.75 4.13 4.05 3ifoB1 VAL 2 HB -0.03 0.05 0.10 -0.04 2.12 2.20 3ifoB1 VAL 2 HG13 -0.00 -0.05 -0.23 -0.04 0.97 0.65 3ifoB1 VAL 2 HG23 0.04 0.00 -0.11 -0.04 0.95 0.84 3ifoB1 LEU 3 H -0.00 0.15 0.19 -0.55 8.37 8.16 3ifoB1 LEU 3 HA 0.01 0.15 0.63 -0.75 4.35 4.39 3ifoB1 LEU 3 HB2 0.01 0.09 0.04 -0.04 1.64 1.74 3ifoB1 LEU 3 HB3 0.01 -0.06 0.16 -0.04 1.64 1.71 3ifoB1 LEU 3 HG 0.03 -0.02 -0.39 -0.04 1.64 1.22 3ifoB1 LEU 3 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 3ifoB1 LEU 3 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 3ifoB1 MET 4 H 0.02 0.28 0.09 -0.55 8.47 8.31 3ifoB1 MET 4 HA 0.02 0.23 0.92 -0.75 4.52 4.93 3ifoB1 MET 4 HB2 0.03 0.05 -0.23 -0.04 2.15 1.96 3ifoB1 MET 4 HB3 -0.02 -0.07 -0.19 -0.04 2.03 1.71 3ifoB1 MET 4 HG2 -0.06 0.10 -0.34 -0.04 2.63 2.30 3ifoB1 MET 4 HG3 -0.12 0.06 -0.35 -0.04 2.56 2.10 3ifoB1 MET 4 HE3 -0.20 -0.02 -0.30 -0.04 2.10 1.54 3ifoB1 THR 5 H 0.05 0.76 0.27 -0.55 8.28 8.81 3ifoB1 THR 5 HA 0.06 0.10 0.91 -0.75 4.39 4.70 3ifoB1 THR 5 HB 0.05 0.02 0.18 -0.04 4.32 4.53 3ifoB1 THR 5 HG23 0.04 0.00 -0.12 -0.04 1.22 1.11 3ifoB1 GLN 6 H 0.09 0.11 0.21 -0.55 8.47 8.33 3ifoB1 GLN 6 HA 0.15 0.39 1.08 -0.75 4.36 5.22 3ifoB1 GLN 6 HB2 0.12 -0.03 -0.02 -0.04 2.15 2.18 3ifoB1 GLN 6 HB3 0.19 0.14 -0.05 -0.04 2.02 2.26 3ifoB1 GLN 6 HG2 0.15 0.05 -0.06 -0.04 2.40 2.49 3ifoB1 GLN 6 HG3 0.12 -0.11 0.00 -0.04 2.39 2.36 3ifoB1 GLN 6 HE21 0.24 0.33 0.04 -0.04 6.97 7.54 3ifoB1 GLN 6 HE22 0.25 0.15 -0.11 -0.04 7.69 7.94 3ifoB1 THR 7 H 0.13 0.62 0.31 -0.55 8.28 8.79 3ifoB1 THR 7 HA 0.05 0.01 0.76 -0.75 4.39 4.46 3ifoB1 THR 7 HB 0.06 -0.03 0.08 -0.04 4.32 4.39 3ifoB1 THR 7 HG23 0.03 0.00 -0.03 -0.04 1.22 1.18 3ifoB1 PRO 8 HA 0.03 0.07 0.42 -0.51 4.44 4.45 3ifoB1 PRO 8 HB2 0.01 -0.05 0.11 -0.04 2.28 2.31 3ifoB1 PRO 8 HB3 0.01 0.03 0.17 -0.04 2.02 2.19 3ifoB1 PRO 8 HG2 0.01 0.07 -0.13 -0.04 2.03 1.94 3ifoB1 PRO 8 HG3 0.01 0.04 0.12 -0.04 2.03 2.16 3ifoB1 PRO 8 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 3ifoB1 PRO 8 HD3 0.01 0.19 0.46 -0.04 3.65 4.28 3ifoB1 LEU 9 H 0.02 0.12 0.19 -0.55 8.37 8.15 3ifoB1 LEU 9 HA 0.04 0.21 0.69 -0.75 4.35 4.53 3ifoB1 LEU 9 HB2 0.00 -0.05 0.13 -0.04 1.64 1.68 3ifoB1 LEU 9 HB3 0.01 0.08 0.16 -0.04 1.64 1.85 3ifoB1 LEU 9 HG 0.03 -0.04 0.06 -0.04 1.64 1.64 3ifoB1 LEU 9 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 3ifoB1 LEU 9 HD23 0.05 0.02 -0.01 -0.04 0.89 0.90 3ifoB1 SER 10 H 0.01 0.09 -0.02 -0.55 8.46 8.00 3ifoB1 SER 10 HA 0.02 0.18 0.87 -0.75 4.49 4.81 3ifoB1 SER 10 HB2 -0.02 0.06 -0.03 -0.04 3.95 3.92 3ifoB1 SER 10 HB3 -0.02 -0.07 0.08 -0.04 3.93 3.88 3ifoB1 LEU 11 H 0.04 0.75 0.15 -0.55 8.37 8.77 3ifoB1 LEU 11 HA 0.02 0.20 0.96 -0.75 4.35 4.77 3ifoB1 LEU 11 HB2 0.00 0.00 -0.24 -0.04 1.64 1.36 3ifoB1 LEU 11 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 3ifoB1 LEU 11 HG -0.01 -0.01 -0.19 -0.04 1.64 1.39 3ifoB1 LEU 11 HD13 -0.00 0.02 0.07 -0.04 0.93 0.97 3ifoB1 LEU 11 HD23 -0.06 -0.03 -0.04 -0.04 0.89 0.72 3ifoB1 PRO 12 HA 0.11 0.22 0.59 -0.51 4.44 4.85 3ifoB1 PRO 12 HB2 0.12 -0.01 -0.00 -0.04 2.28 2.35 3ifoB1 PRO 12 HB3 0.24 0.04 -0.04 -0.04 2.02 2.22 3ifoB1 PRO 12 HG2 0.08 0.02 0.05 -0.04 2.03 2.14 3ifoB1 PRO 12 HG3 0.10 -0.01 -0.02 -0.04 2.03 2.07 3ifoB1 PRO 12 HD2 0.04 0.12 0.20 -0.04 3.68 4.00 3ifoB1 PRO 12 HD3 0.04 0.12 -0.23 -0.04 3.65 3.54 3ifoB1 VAL 13 H 0.05 0.71 0.40 -0.55 8.24 8.86 3ifoB1 VAL 13 HA 0.02 0.10 0.63 -0.75 4.13 4.12 3ifoB1 VAL 13 HB -0.01 0.02 -0.05 -0.04 2.12 2.04 3ifoB1 VAL 13 HG13 -0.02 -0.00 -0.30 -0.04 0.97 0.62 3ifoB1 VAL 13 HG23 0.01 0.01 -0.19 -0.04 0.95 0.73 3ifoB1 SER 14 H -0.00 0.14 0.12 -0.55 8.46 8.17 3ifoB1 SER 14 HA -0.01 0.14 0.92 -0.75 4.49 4.79 3ifoB1 SER 14 HB2 -0.01 0.00 0.02 -0.04 3.95 3.92 3ifoB1 SER 14 HB3 -0.01 0.06 0.09 -0.04 3.93 4.02 3ifoB1 LEU 15 H -0.01 0.12 0.12 -0.55 8.37 8.05 3ifoB1 LEU 15 HA -0.01 0.10 0.32 -0.75 4.35 4.00 3ifoB1 LEU 15 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.67 3ifoB1 LEU 15 HB3 -0.01 0.06 0.04 -0.04 1.64 1.70 3ifoB1 LEU 15 HG -0.01 0.01 0.06 -0.04 1.64 1.66 3ifoB1 LEU 15 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.91 3ifoB1 LEU 15 HD23 0.00 -0.01 -0.24 -0.04 0.89 0.60 3ifoB1 GLY 16 H -0.03 0.76 0.17 -0.55 8.43 8.79 3ifoB1 GLY 16 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.73 3ifoB1 GLY 16 HA3 -0.02 0.09 0.58 -0.51 4.01 4.15 3ifoB1 ASP 17 H -0.03 0.52 -0.29 -0.55 8.40 8.05 3ifoB1 ASP 17 HA -0.03 0.08 0.63 -0.75 4.63 4.56 3ifoB1 ASP 17 HB2 -0.03 0.12 0.06 -0.04 2.71 2.82 3ifoB1 ASP 17 HB3 -0.03 0.05 0.05 -0.04 2.70 2.73 3ifoB1 GLN 18 H -0.05 0.17 0.19 -0.55 8.47 8.24 3ifoB1 GLN 18 HA -0.10 0.33 1.03 -0.75 4.36 4.88 3ifoB1 GLN 18 HB2 -0.06 -0.07 0.10 -0.04 2.15 2.07 3ifoB1 GLN 18 HB3 -0.05 -0.03 0.17 -0.04 2.02 2.07 3ifoB1 GLN 18 HG2 -0.07 -0.00 -0.28 -0.04 2.40 2.01 3ifoB1 GLN 18 HG3 -0.10 0.08 -0.17 -0.04 2.39 2.17 3ifoB1 GLN 18 HE21 -0.05 -0.01 -0.06 -0.04 6.97 6.81 3ifoB1 GLN 18 HE22 -0.06 0.02 -0.12 -0.04 7.69 7.50 3ifoB1 ALA 19 H -0.14 0.66 0.27 -0.55 8.40 8.65 3ifoB1 ALA 19 HA -0.08 0.16 0.85 -0.75 4.34 4.52 3ifoB1 ALA 19 HB3 -0.14 0.00 -0.04 -0.04 1.41 1.19 3ifoB1 SER 20 H -0.08 0.24 0.19 -0.55 8.46 8.25 3ifoB1 SER 20 HA -0.15 0.33 1.05 -0.75 4.49 4.97 3ifoB1 SER 20 HB2 -0.07 -0.02 -0.13 -0.04 3.95 3.69 3ifoB1 SER 20 HB3 -0.05 -0.03 0.07 -0.04 3.93 3.88 3ifoB1 ILE 21 H -0.19 0.66 0.33 -0.55 8.25 8.51 3ifoB1 ILE 21 HA -0.01 0.29 1.09 -0.75 4.18 4.80 3ifoB1 ILE 21 HB -0.36 -0.07 0.08 -0.04 1.89 1.50 3ifoB1 ILE 21 HG12 -0.06 0.10 -0.13 -0.04 1.49 1.35 3ifoB1 ILE 21 HG13 -0.21 -0.10 -0.50 -0.04 1.21 0.35 3ifoB1 ILE 21 HG23 0.27 0.00 -0.22 -0.04 0.93 0.94 3ifoB1 ILE 21 HD13 -0.34 -0.01 -0.13 -0.04 0.88 0.36 3ifoB1 SER 22 H 0.11 0.76 0.41 -0.55 8.46 9.20 3ifoB1 SER 22 HA 0.24 0.24 1.09 -0.75 4.49 5.30 3ifoB1 SER 22 HB2 0.08 0.00 0.03 -0.04 3.95 4.03 3ifoB1 SER 22 HB3 0.09 0.00 0.19 -0.04 3.93 4.17 3ifoB1 CYS 23 H 0.32 0.74 0.43 -0.55 8.50 9.45 3ifoB1 CYS 23 HA 0.17 0.25 0.86 -0.75 4.58 5.11 3ifoB1 CYS 23 HB2 0.12 -0.01 -0.19 -0.04 2.97 2.86 3ifoB1 CYS 23 HB3 0.23 -0.05 0.01 -0.04 2.97 3.12 3ifoB1 ARG 24 H 0.10 0.55 0.29 -0.55 8.46 8.85 3ifoB1 ARG 24 HA 0.12 0.41 1.18 -0.75 4.34 5.29 3ifoB1 ARG 24 HB2 0.06 -0.05 -0.00 -0.04 1.90 1.86 3ifoB1 ARG 24 HB3 0.06 -0.03 0.17 -0.04 1.80 1.96 3ifoB1 ARG 24 HG2 0.04 0.07 -0.19 -0.04 1.67 1.54 3ifoB1 ARG 24 HG3 0.03 0.05 0.07 -0.04 1.67 1.78 3ifoB1 ARG 24 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 3ifoB1 ARG 24 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.13 3ifoB1 SER 25 H 0.14 0.52 0.32 -0.55 8.46 8.90 3ifoB1 SER 25 HA 0.05 0.29 0.97 -0.75 4.49 5.04 3ifoB1 SER 25 HB2 0.06 -0.05 0.06 -0.04 3.95 3.99 3ifoB1 SER 25 HB3 0.07 -0.07 -0.02 -0.04 3.93 3.87 3ifoB1 SER 26 H 0.02 0.27 0.25 -0.55 8.46 8.45 3ifoB1 SER 26 HA 0.02 0.10 0.46 -0.75 4.49 4.30 3ifoB1 SER 26 HB2 0.00 0.03 0.19 -0.04 3.95 4.13 3ifoB1 SER 26 HB3 0.01 0.03 0.19 -0.04 3.93 4.13 3ifoB1 GLN 27 H 0.03 0.14 -0.24 -0.55 8.47 7.86 3ifoB1 GLN 27 HA 0.01 0.09 0.21 -0.75 4.36 3.91 3ifoB1 GLN 27 HB2 -0.05 -0.05 0.11 -0.04 2.15 2.12 3ifoB1 GLN 27 HB3 -0.04 0.16 0.11 -0.04 2.02 2.21 3ifoB1 GLN 27 HG2 -0.03 -0.17 -0.17 -0.04 2.40 1.98 3ifoB1 GLN 27 HG3 -0.15 0.10 -0.20 -0.04 2.39 2.10 3ifoB1 GLN 27 HE21 -0.17 0.03 -0.10 -0.04 6.97 6.70 3ifoB1 GLN 27 HE22 -0.39 -0.00 -0.09 -0.04 7.69 7.16 3ifoB1 ASN 28 H 0.02 0.12 0.07 -0.55 8.53 8.19 3ifoB1 ASN 28 HA 0.10 0.13 0.29 -0.75 4.76 4.52 3ifoB1 ASN 28 HB2 0.04 0.02 0.11 -0.04 2.88 3.01 3ifoB1 ASN 28 HB3 0.06 0.06 0.08 -0.04 2.79 2.96 3ifoB1 ASN 28 HD21 0.03 -0.02 0.05 -0.04 7.03 7.05 3ifoB1 ASN 28 HD22 0.03 0.05 0.03 -0.04 7.74 7.81 3ifoB1 ILE 29 H 0.18 0.37 0.23 -0.55 8.25 8.49 3ifoB1 ILE 29 HA 0.30 0.28 0.89 -0.75 4.18 4.90 3ifoB1 ILE 29 HB -0.05 -0.15 0.14 -0.04 1.89 1.79 3ifoB1 ILE 29 HG12 0.23 0.21 0.05 -0.04 1.49 1.93 3ifoB1 ILE 29 HG13 -0.00 -0.13 -0.21 -0.04 1.21 0.83 3ifoB1 ILE 29 HG23 0.09 0.07 -0.09 -0.04 0.93 0.96 3ifoB1 ILE 29 HD13 -0.37 0.00 -0.12 -0.04 0.88 0.34 3ifoB1 ILE 30 H 0.12 0.01 -0.15 -0.55 8.25 7.68 3ifoB1 ILE 30 HA 0.04 0.06 0.66 -0.75 4.18 4.19 3ifoB1 ILE 30 HB 0.07 -0.10 0.07 -0.04 1.89 1.88 3ifoB1 ILE 30 HG12 0.05 0.12 -0.21 -0.04 1.49 1.41 3ifoB1 ILE 30 HG13 0.03 0.05 -0.26 -0.04 1.21 0.98 3ifoB1 ILE 30 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.84 3ifoB1 ILE 30 HD13 0.03 -0.00 -0.04 -0.04 0.88 0.83 3ifoB1 HIS 31 H 0.11 0.74 0.30 -0.55 8.41 9.01 3ifoB1 HIS 31 HA 0.03 0.18 0.65 -0.75 4.63 4.73 3ifoB1 HIS 31 HB2 0.17 0.02 0.10 -0.04 3.26 3.52 3ifoB1 HIS 31 HB3 0.12 -0.05 0.14 -0.04 3.20 3.36 3ifoB1 HIS 31 HD2 -0.02 0.16 0.14 -0.04 6.97 7.20 3ifoB1 HIS 31 HE1 0.04 0.05 0.01 -0.04 7.75 7.82 3ifoB1 SER 32 H -0.57 0.21 0.15 -0.55 8.46 7.70 3ifoB1 SER 32 HA -0.01 0.11 0.34 -0.75 4.49 4.17 3ifoB1 SER 32 HB2 -0.03 0.03 0.11 -0.04 3.95 4.02 3ifoB1 SER 32 HB3 -0.12 0.04 0.14 -0.04 3.93 3.94 3ifoB1 ASN 33 H 0.82 -0.00 -0.48 -0.55 8.53 8.32 3ifoB1 ASN 33 HA 0.13 0.21 0.61 -0.75 4.76 4.96 3ifoB1 ASN 33 HB2 0.11 0.05 0.15 -0.04 2.88 3.15 3ifoB1 ASN 33 HB3 0.24 0.00 0.05 -0.04 2.79 3.04 3ifoB1 ASN 33 HD21 0.08 -0.00 -0.02 -0.04 7.03 7.05 3ifoB1 ASN 33 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 3ifoB1 GLY 34 H 0.11 0.67 -0.34 -0.55 8.43 8.32 3ifoB1 GLY 34 HA2 0.03 0.02 0.29 -0.51 4.01 3.84 3ifoB1 GLY 34 HA3 0.03 0.14 0.62 -0.51 4.01 4.29 3ifoB1 ASN 35 H 0.00 0.01 -0.38 -0.55 8.53 7.61 3ifoB1 ASN 35 HA -0.15 0.18 0.63 -0.75 4.76 4.66 3ifoB1 ASN 35 HB2 -0.46 -0.06 -0.01 -0.04 2.88 2.31 3ifoB1 ASN 35 HB3 -0.87 -0.01 -0.08 -0.04 2.79 1.78 3ifoB1 ASN 35 HD21 0.02 0.04 -0.03 -0.04 7.03 7.02 3ifoB1 ASN 35 HD22 0.04 -0.05 -0.05 -0.04 7.74 7.64 3ifoB1 THR 36 H -0.22 0.24 0.12 -0.55 8.28 7.87 3ifoB1 THR 36 HA -0.10 0.23 0.93 -0.75 4.39 4.70 3ifoB1 THR 36 HB -0.02 0.04 0.10 -0.04 4.32 4.40 3ifoB1 THR 36 HG23 0.06 -0.01 -0.31 -0.04 1.22 0.92 3ifoB1 TYR 37 H -0.02 0.32 -0.01 -0.55 8.29 8.03 3ifoB1 TYR 37 HA -0.02 0.07 0.57 -0.75 4.56 4.42 3ifoB1 TYR 37 HB2 -0.09 -0.06 0.04 -0.04 3.06 2.90 3ifoB1 TYR 37 HB3 -0.02 0.03 0.05 -0.04 2.98 3.00 3ifoB1 TYR 37 HD2 -0.03 0.01 -0.06 -0.04 7.15 7.02 3ifoB1 TYR 37 HE2 -0.24 -0.00 -0.05 -0.04 6.85 6.52 3ifoB1 LEU 38 H -0.10 0.38 0.11 -0.55 8.37 8.22 3ifoB1 LEU 38 HA -0.24 0.40 1.12 -0.75 4.35 4.87 3ifoB1 LEU 38 HB2 -0.73 -0.02 -0.16 -0.04 1.64 0.69 3ifoB1 LEU 38 HB3 -0.46 -0.04 -0.00 -0.04 1.64 1.10 3ifoB1 LEU 38 HG -0.49 0.15 0.10 -0.04 1.64 1.36 3ifoB1 LEU 38 HD13 -1.00 -0.01 -0.16 -0.04 0.93 -0.28 3ifoB1 LEU 38 HD23 -0.53 -0.01 -0.31 -0.04 0.89 -0.01 3ifoB1 GLU 39 H -0.09 0.71 0.33 -0.55 8.60 9.00 3ifoB1 GLU 39 HA -0.00 0.26 0.95 -0.75 4.29 4.74 3ifoB1 GLU 39 HB2 0.34 -0.01 -0.03 -0.04 2.09 2.34 3ifoB1 GLU 39 HB3 -0.21 0.09 -0.00 -0.04 1.99 1.82 3ifoB1 GLU 39 HG2 0.11 0.03 0.01 -0.04 2.34 2.45 3ifoB1 GLU 39 HG3 0.13 -0.20 -0.53 -0.04 2.34 1.70 3ifoB1 TRP 40 H 0.09 0.47 0.31 -0.55 7.97 8.30 3ifoB1 TRP 40 HA 0.14 0.34 1.05 -0.75 4.62 5.40 3ifoB1 TRP 40 HB2 0.02 -0.11 0.11 -0.04 3.23 3.21 3ifoB1 TRP 40 HB3 0.14 0.07 -0.06 -0.04 3.23 3.33 3ifoB1 TRP 40 HD1 0.03 0.01 -0.22 -0.04 7.22 7.00 3ifoB1 TRP 40 HE1 0.10 0.06 -0.21 -0.04 10.20 10.11 3ifoB1 TRP 40 HE3 0.23 0.06 -0.33 -0.04 7.59 7.51 3ifoB1 TRP 40 HZ2 0.15 -0.02 -0.40 -0.04 7.44 7.13 3ifoB1 TRP 40 HZ3 0.14 -0.01 -0.27 -0.04 7.13 6.96 3ifoB1 TRP 40 HH2 0.10 0.04 -0.47 -0.04 7.19 6.82 3ifoB1 TYR 41 H 0.52 0.81 0.35 -0.55 8.29 9.42 3ifoB1 TYR 41 HA 0.12 0.21 0.97 -0.75 4.56 5.11 3ifoB1 TYR 41 HB2 0.26 -0.00 0.01 -0.04 3.06 3.29 3ifoB1 TYR 41 HB3 0.09 0.00 -0.08 -0.04 2.98 2.96 3ifoB1 TYR 41 HD2 0.04 0.05 -0.44 -0.04 7.15 6.77 3ifoB1 TYR 41 HE2 -0.23 -0.03 -0.21 -0.04 6.85 6.35 3ifoB1 LEU 42 H 0.09 0.64 0.30 -0.55 8.37 8.85 3ifoB1 LEU 42 HA -0.22 0.26 0.93 -0.75 4.35 4.57 3ifoB1 LEU 42 HB2 -0.46 -0.02 -0.11 -0.04 1.64 1.01 3ifoB1 LEU 42 HB3 -0.14 -0.00 0.05 -0.04 1.64 1.51 3ifoB1 LEU 42 HG -0.14 -0.08 -0.48 -0.04 1.64 0.90 3ifoB1 LEU 42 HD13 -0.74 0.03 -0.42 -0.04 0.93 -0.24 3ifoB1 LEU 42 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.71 3ifoB1 GLN 43 H -0.03 0.71 0.16 -0.55 8.47 8.77 3ifoB1 GLN 43 HA 0.03 0.21 0.79 -0.75 4.36 4.64 3ifoB1 GLN 43 HB2 0.16 -0.08 -0.04 -0.04 2.15 2.16 3ifoB1 GLN 43 HB3 0.20 -0.02 0.19 -0.04 2.02 2.35 3ifoB1 GLN 43 HG2 0.06 -0.08 -0.20 -0.04 2.40 2.14 3ifoB1 GLN 43 HG3 0.03 0.28 -0.18 -0.04 2.39 2.48 3ifoB1 GLN 43 HE21 -0.03 -0.09 0.01 -0.04 6.97 6.81 3ifoB1 GLN 43 HE22 -0.01 0.40 0.11 -0.04 7.69 8.15 3ifoB1 LYS 44 H -0.00 0.18 -0.06 -0.55 8.42 7.98 3ifoB1 LYS 44 HA 0.00 0.17 0.69 -0.75 4.32 4.43 3ifoB1 LYS 44 HB2 0.01 -0.06 0.01 -0.04 1.87 1.78 3ifoB1 LYS 44 HB3 0.02 0.07 0.10 -0.04 1.79 1.93 3ifoB1 LYS 44 HG2 -0.01 0.13 -0.13 -0.04 1.46 1.41 3ifoB1 LYS 44 HG3 -0.01 -0.09 -0.07 -0.04 1.46 1.25 3ifoB1 LYS 44 HD2 0.03 0.13 0.07 -0.04 1.69 1.88 3ifoB1 LYS 44 HD3 0.03 -0.01 0.03 -0.04 1.68 1.68 3ifoB1 LYS 44 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.90 3ifoB1 LYS 44 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 3ifoB1 PRO 45 HA 0.03 -0.01 0.37 -0.51 4.44 4.31 3ifoB1 PRO 45 HB2 0.02 0.01 0.07 -0.04 2.28 2.34 3ifoB1 PRO 45 HB3 0.02 -0.02 0.08 -0.04 2.02 2.07 3ifoB1 PRO 45 HG2 0.02 0.03 0.05 -0.04 2.03 2.10 3ifoB1 PRO 45 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 3ifoB1 PRO 45 HD2 0.02 0.11 0.17 -0.04 3.68 3.95 3ifoB1 PRO 45 HD3 0.03 0.24 0.26 -0.04 3.65 4.13 3ifoB1 GLY 46 H 0.02 0.11 0.19 -0.55 8.43 8.20 3ifoB1 GLY 46 HA2 0.01 -0.04 0.33 -0.51 4.01 3.81 3ifoB1 GLY 46 HA3 0.01 0.03 0.35 -0.51 4.01 3.89 3ifoB1 GLN 47 H 0.01 0.53 -0.25 -0.55 8.47 8.21 3ifoB1 GLN 47 HA 0.00 0.12 0.93 -0.75 4.36 4.66 3ifoB1 GLN 47 HB2 0.01 0.02 -0.05 -0.04 2.15 2.08 3ifoB1 GLN 47 HB3 0.01 -0.06 0.10 -0.04 2.02 2.03 3ifoB1 GLN 47 HG2 0.01 0.19 -0.46 -0.04 2.40 2.10 3ifoB1 GLN 47 HG3 0.01 -0.06 -0.11 -0.04 2.39 2.19 3ifoB1 GLN 47 HE21 0.01 -0.07 -0.05 -0.04 6.97 6.82 3ifoB1 GLN 47 HE22 0.01 0.02 -0.08 -0.04 7.69 7.60 3ifoB1 SER 48 H -0.01 0.06 0.13 -0.55 8.46 8.10 3ifoB1 SER 48 HA -0.03 0.13 0.75 -0.75 4.49 4.59 3ifoB1 SER 48 HB2 -0.05 0.07 0.14 -0.04 3.95 4.06 3ifoB1 SER 48 HB3 -0.04 -0.05 0.10 -0.04 3.93 3.90 3ifoB1 PRO 49 HA 0.04 0.19 0.44 -0.51 4.44 4.60 3ifoB1 PRO 49 HB2 -0.11 -0.03 -0.11 -0.04 2.28 1.99 3ifoB1 PRO 49 HB3 0.00 -0.00 -0.09 -0.04 2.02 1.89 3ifoB1 PRO 49 HG2 -0.27 0.01 0.01 -0.04 2.03 1.74 3ifoB1 PRO 49 HG3 -0.13 0.07 0.02 -0.04 2.03 1.95 3ifoB1 PRO 49 HD2 -0.11 0.06 0.18 -0.04 3.68 3.77 3ifoB1 PRO 49 HD3 -0.08 0.14 0.22 -0.04 3.65 3.89 3ifoB1 LYS 50 H 0.10 0.47 0.30 -0.55 8.42 8.73 3ifoB1 LYS 50 HA 0.06 0.10 0.71 -0.75 4.32 4.44 3ifoB1 LYS 50 HB2 0.05 -0.04 0.09 -0.04 1.87 1.92 3ifoB1 LYS 50 HB3 0.03 0.09 -0.10 -0.04 1.79 1.77 3ifoB1 LYS 50 HG2 0.01 0.20 0.12 -0.04 1.46 1.74 3ifoB1 LYS 50 HG3 0.01 -0.03 -0.26 -0.04 1.46 1.14 3ifoB1 LYS 50 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.63 3ifoB1 LYS 50 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.62 3ifoB1 LYS 50 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.89 3ifoB1 LYS 50 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.79 3ifoB1 LEU 51 H -0.03 0.13 0.12 -0.55 8.37 8.04 3ifoB1 LEU 51 HA -0.37 0.08 0.44 -0.75 4.35 3.74 3ifoB1 LEU 51 HB2 -0.20 -0.01 0.03 -0.04 1.64 1.43 3ifoB1 LEU 51 HB3 -0.62 0.01 0.10 -0.04 1.64 1.09 3ifoB1 LEU 51 HG -0.23 0.01 -0.44 -0.04 1.64 0.94 3ifoB1 LEU 51 HD13 -0.38 0.01 -0.13 -0.04 0.93 0.39 3ifoB1 LEU 51 HD23 -0.81 -0.01 -0.11 -0.04 0.89 -0.08 3ifoB1 LEU 52 H -0.20 0.60 0.43 -0.55 8.37 8.66 3ifoB1 LEU 52 HA -0.03 0.20 1.00 -0.75 4.35 4.78 3ifoB1 LEU 52 HB2 0.05 -0.02 0.04 -0.04 1.64 1.68 3ifoB1 LEU 52 HB3 -0.17 -0.01 -0.05 -0.04 1.64 1.37 3ifoB1 LEU 52 HG -0.05 -0.01 -0.17 -0.04 1.64 1.37 3ifoB1 LEU 52 HD13 0.09 -0.01 -0.22 -0.04 0.93 0.75 3ifoB1 LEU 52 HD23 -0.42 0.03 -0.10 -0.04 0.89 0.36 3ifoB1 ILE 53 H 0.03 0.32 0.32 -0.55 8.25 8.37 3ifoB1 ILE 53 HA 0.13 0.38 0.98 -0.75 4.18 4.92 3ifoB1 ILE 53 HB 0.35 -0.13 -0.01 -0.04 1.89 2.06 3ifoB1 ILE 53 HG12 0.08 -0.02 -0.30 -0.04 1.49 1.21 3ifoB1 ILE 53 HG13 0.08 0.15 -0.34 -0.04 1.21 1.06 3ifoB1 ILE 53 HG23 0.15 0.04 -0.48 -0.04 0.93 0.60 3ifoB1 ILE 53 HD13 0.05 -0.05 -0.34 -0.04 0.88 0.50 3ifoB1 TYR 54 H -0.09 0.72 0.24 -0.55 8.29 8.61 3ifoB1 TYR 54 HA 0.01 0.15 0.85 -0.75 4.56 4.81 3ifoB1 TYR 54 HB2 0.04 -0.06 0.04 -0.04 3.06 3.04 3ifoB1 TYR 54 HB3 -0.03 0.02 -0.13 -0.04 2.98 2.80 3ifoB1 TYR 54 HD2 0.08 -0.03 -0.20 -0.04 7.15 6.96 3ifoB1 TYR 54 HE2 0.11 0.05 -0.27 -0.04 6.85 6.69 3ifoB1 LYS 55 H 0.15 0.09 0.10 -0.55 8.42 8.21 3ifoB1 LYS 55 HA -0.05 0.20 0.53 -0.75 4.32 4.24 3ifoB1 LYS 55 HB2 -0.12 0.07 -0.10 -0.04 1.87 1.67 3ifoB1 LYS 55 HB3 -0.08 0.01 0.28 -0.04 1.79 1.96 3ifoB1 LYS 55 HG2 -0.13 -0.01 0.01 -0.04 1.46 1.28 3ifoB1 LYS 55 HG3 0.26 -0.03 -0.04 -0.04 1.46 1.61 3ifoB1 LYS 55 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 3ifoB1 LYS 55 HD3 -0.06 -0.03 -0.02 -0.04 1.68 1.54 3ifoB1 LYS 55 HE2 0.31 -0.01 -0.05 -0.04 2.99 3.19 3ifoB1 LYS 55 HE3 0.25 0.02 -0.04 -0.04 2.99 3.18 3ifoB1 VAL 56 H -0.02 0.64 -0.05 -0.55 8.24 8.27 3ifoB1 VAL 56 HA 0.06 0.00 0.22 -0.75 4.13 3.65 3ifoB1 VAL 56 HB 0.05 0.20 0.07 -0.04 2.12 2.41 3ifoB1 VAL 56 HG13 0.26 0.06 -0.39 -0.04 0.97 0.85 3ifoB1 VAL 56 HG23 0.07 -0.01 -0.21 -0.04 0.95 0.76 3ifoB1 SER 57 H -0.04 0.51 -0.05 -0.55 8.46 8.34 3ifoB1 SER 57 HA 0.06 0.14 0.90 -0.75 4.49 4.83 3ifoB1 SER 57 HB2 0.02 -0.01 0.24 -0.04 3.95 4.15 3ifoB1 SER 57 HB3 0.06 -0.01 -0.11 -0.04 3.93 3.82 3ifoB1 ASN 58 H -0.23 0.46 0.08 -0.55 8.53 8.30 3ifoB1 ASN 58 HA -0.15 0.14 0.91 -0.75 4.76 4.91 3ifoB1 ASN 58 HB2 -1.47 0.01 0.10 -0.04 2.88 1.48 3ifoB1 ASN 58 HB3 -0.57 0.02 -0.00 -0.04 2.79 2.20 3ifoB1 ASN 58 HD21 -0.13 -0.02 0.10 -0.04 7.03 6.94 3ifoB1 ASN 58 HD22 -0.29 0.21 0.23 -0.04 7.74 7.85 3ifoB1 ARG 59 H -0.01 0.15 0.20 -0.55 8.46 8.24 3ifoB1 ARG 59 HA 0.10 0.18 0.68 -0.75 4.34 4.54 3ifoB1 ARG 59 HB2 0.04 -0.07 0.17 -0.04 1.90 2.01 3ifoB1 ARG 59 HB3 0.07 0.02 -0.08 -0.04 1.80 1.76 3ifoB1 ARG 59 HG2 0.08 0.04 0.00 -0.04 1.67 1.75 3ifoB1 ARG 59 HG3 0.08 -0.01 -0.03 -0.04 1.67 1.67 3ifoB1 ARG 59 HD2 0.07 0.12 -0.17 -0.04 3.22 3.20 3ifoB1 ARG 59 HD3 0.14 0.19 -0.06 -0.04 3.22 3.44 3ifoB1 PHE 60 H 0.30 0.70 0.24 -0.55 8.34 9.03 3ifoB1 PHE 60 HA 0.22 -0.03 0.48 -0.75 4.62 4.54 3ifoB1 PHE 60 HB2 0.11 -0.08 -0.18 -0.04 3.15 2.94 3ifoB1 PHE 60 HB3 0.02 0.15 -0.02 -0.04 3.06 3.17 3ifoB1 PHE 60 HD2 -0.05 0.06 -0.01 -0.04 7.28 7.24 3ifoB1 PHE 60 HE2 -0.05 -0.02 0.00 -0.04 7.38 7.27 3ifoB1 PHE 60 HZ -0.03 -0.03 -0.00 -0.04 7.32 7.22 3ifoB1 SER 61 H -0.35 0.05 0.15 -0.55 8.46 7.77 3ifoB1 SER 61 HA -0.14 0.00 0.40 -0.75 4.49 3.99 3ifoB1 SER 61 HB2 -0.16 0.00 0.14 -0.04 3.95 3.89 3ifoB1 SER 61 HB3 -0.48 0.00 0.13 -0.04 3.93 3.54 3ifoB1 GLY 62 H -0.10 0.14 0.14 -0.55 8.43 8.06 3ifoB1 GLY 62 HA2 -0.06 -0.04 0.34 -0.51 4.01 3.74 3ifoB1 GLY 62 HA3 -0.12 0.16 0.72 -0.51 4.01 4.25 3ifoB1 VAL 63 H -0.05 0.61 -0.28 -0.55 8.24 7.97 3ifoB1 VAL 63 HA -0.01 0.09 0.63 -0.75 4.13 4.08 3ifoB1 VAL 63 HB 0.04 0.03 0.14 -0.04 2.12 2.30 3ifoB1 VAL 63 HG13 -0.15 0.03 -0.05 -0.04 0.97 0.76 3ifoB1 VAL 63 HG23 0.07 -0.00 0.09 -0.04 0.95 1.06 3ifoB1 PRO 64 HA 0.09 0.03 0.41 -0.51 4.44 4.46 3ifoB1 PRO 64 HB2 0.31 -0.05 0.03 -0.04 2.28 2.53 3ifoB1 PRO 64 HB3 0.12 0.00 0.11 -0.04 2.02 2.21 3ifoB1 PRO 64 HG2 0.25 0.02 0.07 -0.04 2.03 2.33 3ifoB1 PRO 64 HG3 0.11 0.06 0.10 -0.04 2.03 2.26 3ifoB1 PRO 64 HD2 0.09 0.08 0.21 -0.04 3.68 4.02 3ifoB1 PRO 64 HD3 0.06 0.31 0.33 -0.04 3.65 4.30 3ifoB1 ASP 65 H 0.06 0.11 0.17 -0.55 8.40 8.19 3ifoB1 ASP 65 HA 0.09 0.28 0.46 -0.75 4.63 4.70 3ifoB1 ASP 65 HB2 0.03 0.04 0.18 -0.04 2.71 2.91 3ifoB1 ASP 65 HB3 0.04 0.00 0.13 -0.04 2.70 2.83 3ifoB1 ARG 66 H 0.05 0.02 -0.42 -0.55 8.46 7.56 3ifoB1 ARG 66 HA -0.05 0.13 0.70 -0.75 4.34 4.36 3ifoB1 ARG 66 HB2 -0.18 0.03 0.12 -0.04 1.90 1.83 3ifoB1 ARG 66 HB3 -0.07 -0.05 -0.00 -0.04 1.80 1.64 3ifoB1 ARG 66 HG2 -0.02 -0.13 -0.03 -0.04 1.67 1.45 3ifoB1 ARG 66 HG3 -0.20 0.01 -0.12 -0.04 1.67 1.32 3ifoB1 ARG 66 HD2 -0.16 0.75 -0.04 -0.04 3.22 3.74 3ifoB1 ARG 66 HD3 -0.06 -0.09 -0.05 -0.04 3.22 2.98 3ifoB1 PHE 67 H 0.22 0.33 -0.28 -0.55 8.34 8.06 3ifoB1 PHE 67 HA -0.06 0.27 0.95 -0.75 4.62 5.03 3ifoB1 PHE 67 HB2 0.02 0.17 0.08 -0.04 3.15 3.37 3ifoB1 PHE 67 HB3 -0.01 -0.05 -0.09 -0.04 3.06 2.86 3ifoB1 PHE 67 HD2 0.01 0.06 -0.04 -0.04 7.28 7.26 3ifoB1 PHE 67 HE2 0.17 -0.02 -0.07 -0.04 7.38 7.42 3ifoB1 PHE 67 HZ 0.14 0.00 -0.06 -0.04 7.32 7.36 3ifoB1 SER 68 H -0.02 0.58 0.32 -0.55 8.46 8.80 3ifoB1 SER 68 HA 0.04 0.12 0.56 -0.75 4.49 4.45 3ifoB1 SER 68 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 3ifoB1 SER 68 HB3 0.01 0.12 -0.11 -0.04 3.93 3.90 3ifoB1 GLY 69 H 0.03 0.23 0.21 -0.55 8.43 8.36 3ifoB1 GLY 69 HA2 -0.02 0.32 1.20 -0.51 4.01 5.00 3ifoB1 GLY 69 HA3 0.12 0.09 0.41 -0.51 4.01 4.12 3ifoB1 SER 70 H 0.19 0.51 0.43 -0.55 8.46 9.04 3ifoB1 SER 70 HA 0.12 0.13 0.58 -0.75 4.49 4.57 3ifoB1 SER 70 HB2 0.05 -0.09 0.17 -0.04 3.95 4.03 3ifoB1 SER 70 HB3 0.04 0.08 -0.21 -0.04 3.93 3.80 3ifoB1 GLY 71 H 0.06 0.16 0.20 -0.55 8.43 8.30 3ifoB1 GLY 71 HA2 -0.07 0.00 0.38 -0.51 4.01 3.82 3ifoB1 GLY 71 HA3 -0.06 0.26 1.15 -0.51 4.01 4.85 3ifoB1 SER 72 H -0.49 0.56 0.34 -0.55 8.46 8.33 3ifoB1 SER 72 HA 0.04 0.06 0.39 -0.75 4.49 4.23 3ifoB1 SER 72 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.97 3ifoB1 SER 72 HB3 -0.01 0.18 -0.06 -0.04 3.93 4.00 3ifoB1 GLY 73 H 0.06 0.17 0.08 -0.55 8.43 8.19 3ifoB1 GLY 73 HA2 0.05 -0.01 0.41 -0.51 4.01 3.95 3ifoB1 GLY 73 HA3 -0.05 0.10 0.47 -0.51 4.01 4.03 3ifoB1 THR 74 H -0.16 0.27 0.42 -0.55 8.28 8.26 3ifoB1 THR 74 HA 0.15 0.17 0.76 -0.75 4.39 4.72 3ifoB1 THR 74 HB 0.03 0.18 0.10 -0.04 4.32 4.58 3ifoB1 THR 74 HG23 0.03 -0.02 -0.36 -0.04 1.22 0.82 3ifoB1 ASP 75 H -0.52 0.33 0.18 -0.55 8.40 7.84 3ifoB1 ASP 75 HA -0.08 0.35 1.21 -0.75 4.63 5.35 3ifoB1 ASP 75 HB2 -0.18 -0.04 0.20 -0.04 2.71 2.64 3ifoB1 ASP 75 HB3 -0.09 0.05 0.03 -0.04 2.70 2.65 3ifoB1 PHE 76 H 0.18 0.79 0.44 -0.55 8.34 9.20 3ifoB1 PHE 76 HA 0.14 0.21 1.09 -0.75 4.62 5.31 3ifoB1 PHE 76 HB2 0.16 -0.06 -0.03 -0.04 3.15 3.17 3ifoB1 PHE 76 HB3 0.29 0.11 0.04 -0.04 3.06 3.46 3ifoB1 PHE 76 HD2 0.06 0.14 -0.32 -0.04 7.28 7.12 3ifoB1 PHE 76 HE2 0.01 0.02 -0.38 -0.04 7.38 6.99 3ifoB1 PHE 76 HZ 0.00 0.00 -0.39 -0.04 7.32 6.90 3ifoB1 THR 77 H 0.36 0.60 0.34 -0.55 8.28 9.02 3ifoB1 THR 77 HA 0.25 0.30 1.10 -0.75 4.39 5.28 3ifoB1 THR 77 HB 0.06 -0.06 -0.03 -0.04 4.32 4.25 3ifoB1 THR 77 HG23 -0.02 0.02 -0.17 -0.04 1.22 1.01 3ifoB1 LEU 78 H -0.31 0.69 0.37 -0.55 8.37 8.58 3ifoB1 LEU 78 HA -0.46 0.29 1.07 -0.75 4.35 4.50 3ifoB1 LEU 78 HB2 -2.80 -0.05 -0.02 -0.04 1.64 -1.28 3ifoB1 LEU 78 HB3 -1.20 -0.04 0.12 -0.04 1.64 0.48 3ifoB1 LEU 78 HG -0.44 0.03 -0.35 -0.04 1.64 0.84 3ifoB1 LEU 78 HD13 -0.37 0.04 -0.11 -0.04 0.93 0.45 3ifoB1 LEU 78 HD23 -0.38 -0.02 -0.16 -0.04 0.89 0.30 3ifoB1 LYS 79 H -0.19 0.78 0.38 -0.55 8.42 8.84 3ifoB1 LYS 79 HA -0.18 0.29 1.09 -0.75 4.32 4.77 3ifoB1 LYS 79 HB2 -0.10 -0.02 0.08 -0.04 1.87 1.79 3ifoB1 LYS 79 HB3 -0.11 -0.01 -0.01 -0.04 1.79 1.62 3ifoB1 LYS 79 HG2 -0.08 -0.04 -0.30 -0.04 1.46 0.99 3ifoB1 LYS 79 HG3 -0.06 -0.03 -0.11 -0.04 1.46 1.23 3ifoB1 LYS 79 HD2 -0.08 0.01 -0.08 -0.04 1.69 1.51 3ifoB1 LYS 79 HD3 -0.09 0.05 -0.05 -0.04 1.68 1.54 3ifoB1 LYS 79 HE2 -0.03 -0.03 -0.16 -0.04 2.99 2.73 3ifoB1 LYS 79 HE3 -0.04 -0.01 -0.11 -0.04 2.99 2.79 3ifoB1 ILE 80 H -0.21 0.64 0.23 -0.55 8.25 8.36 3ifoB1 ILE 80 HA -0.43 0.35 0.92 -0.75 4.18 4.27 3ifoB1 ILE 80 HB -0.28 -0.13 0.13 -0.04 1.89 1.57 3ifoB1 ILE 80 HG12 -0.39 0.05 -0.17 -0.04 1.49 0.94 3ifoB1 ILE 80 HG13 -0.32 -0.08 -0.49 -0.04 1.21 0.28 3ifoB1 ILE 80 HG23 -0.70 0.03 -0.17 -0.04 0.93 0.05 3ifoB1 ILE 80 HD13 -0.42 -0.01 -0.14 -0.04 0.88 0.27 3ifoB1 LYS 81 H -0.21 0.63 0.16 -0.55 8.42 8.45 3ifoB1 LYS 81 HA -0.11 -0.00 0.70 -0.75 4.32 4.16 3ifoB1 LYS 81 HB2 -0.10 -0.01 0.11 -0.04 1.87 1.82 3ifoB1 LYS 81 HB3 -0.08 -0.02 0.05 -0.04 1.79 1.70 3ifoB1 LYS 81 HG2 -0.08 -0.04 -0.01 -0.04 1.46 1.29 3ifoB1 LYS 81 HG3 -0.09 0.11 0.01 -0.04 1.46 1.45 3ifoB1 LYS 81 HD2 -0.05 0.04 -0.01 -0.04 1.69 1.63 3ifoB1 LYS 81 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.56 3ifoB1 LYS 81 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 3ifoB1 LYS 81 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.90 3ifoB1 LYS 82 H -0.08 0.11 -0.04 -0.55 8.42 7.86 3ifoB1 LYS 82 HA -0.06 0.11 0.20 -0.75 4.32 3.82 3ifoB1 LYS 82 HB2 -0.06 0.02 -0.32 -0.04 1.87 1.47 3ifoB1 LYS 82 HB3 -0.04 -0.02 0.11 -0.04 1.79 1.79 3ifoB1 LYS 82 HG2 -0.04 0.03 0.03 -0.04 1.46 1.43 3ifoB1 LYS 82 HG3 -0.04 -0.03 -0.06 -0.04 1.46 1.29 3ifoB1 LYS 82 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.62 3ifoB1 LYS 82 HD3 -0.03 0.08 0.06 -0.04 1.68 1.76 3ifoB1 LYS 82 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 3ifoB1 LYS 82 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3ifoB1 VAL 83 H -0.08 0.73 -0.05 -0.55 8.24 8.29 3ifoB1 VAL 83 HA -0.10 0.04 0.20 -0.75 4.13 3.52 3ifoB1 VAL 83 HB -0.04 -0.08 0.03 -0.04 2.12 1.99 3ifoB1 VAL 83 HG13 -0.00 -0.02 -0.29 -0.04 0.97 0.62 3ifoB1 VAL 83 HG23 -0.10 0.08 -0.12 -0.04 0.95 0.76 3ifoB1 GLU 84 H -0.01 0.14 0.18 -0.55 8.60 8.38 3ifoB1 GLU 84 HA 0.00 0.18 0.88 -0.75 4.29 4.60 3ifoB1 GLU 84 HB2 0.04 -0.04 0.06 -0.04 2.09 2.11 3ifoB1 GLU 84 HB3 0.02 -0.09 0.17 -0.04 1.99 2.05 3ifoB1 GLU 84 HG2 -0.00 0.06 -0.03 -0.04 2.34 2.33 3ifoB1 GLU 84 HG3 -0.01 0.18 -0.02 -0.04 2.34 2.45 3ifoB1 ALA 85 H 0.02 0.18 0.16 -0.55 8.40 8.21 3ifoB1 ALA 85 HA 0.03 0.11 0.35 -0.75 4.34 4.08 3ifoB1 ALA 85 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 3ifoB1 GLU 86 H 0.05 0.03 -0.16 -0.55 8.60 7.97 3ifoB1 GLU 86 HA 0.05 0.13 0.38 -0.75 4.29 4.10 3ifoB1 GLU 86 HB2 0.06 0.06 0.09 -0.04 2.09 2.26 3ifoB1 GLU 86 HB3 0.05 -0.04 0.08 -0.04 1.99 2.04 3ifoB1 GLU 86 HG2 0.08 -0.14 -0.07 -0.04 2.34 2.17 3ifoB1 GLU 86 HG3 0.13 0.10 -0.35 -0.04 2.34 2.17 3ifoB1 ASP 87 H 0.10 0.31 -0.60 -0.55 8.40 7.66 3ifoB1 ASP 87 HA 0.28 0.10 0.50 -0.75 4.63 4.76 3ifoB1 ASP 87 HB2 0.11 0.12 -0.03 -0.04 2.71 2.87 3ifoB1 ASP 87 HB3 0.29 -0.02 -0.01 -0.04 2.70 2.92 3ifoB1 LEU 88 H 0.10 0.36 -0.23 -0.55 8.37 8.05 3ifoB1 LEU 88 HA 0.16 0.06 0.42 -0.75 4.35 4.23 3ifoB1 LEU 88 HB2 0.06 0.07 0.15 -0.04 1.64 1.87 3ifoB1 LEU 88 HB3 0.07 0.01 0.09 -0.04 1.64 1.76 3ifoB1 LEU 88 HG 0.06 -0.00 0.07 -0.04 1.64 1.73 3ifoB1 LEU 88 HD13 0.03 -0.04 0.02 -0.04 0.93 0.90 3ifoB1 LEU 88 HD23 0.07 -0.02 -0.29 -0.04 0.89 0.61 3ifoB1 GLY 89 H 0.14 0.43 0.38 -0.55 8.43 8.84 3ifoB1 GLY 89 HA2 0.04 -0.05 0.35 -0.51 4.01 3.85 3ifoB1 GLY 89 HA3 -0.00 0.16 0.64 -0.51 4.01 4.30 3ifoB1 ILE 90 H -0.04 0.68 0.22 -0.55 8.25 8.56 3ifoB1 ILE 90 HA 0.01 0.24 0.94 -0.75 4.18 4.61 3ifoB1 ILE 90 HB -0.03 -0.00 0.15 -0.04 1.89 1.97 3ifoB1 ILE 90 HG12 -0.01 -0.00 -0.17 -0.04 1.49 1.27 3ifoB1 ILE 90 HG13 0.02 -0.05 -0.09 -0.04 1.21 1.05 3ifoB1 ILE 90 HG23 -0.54 -0.00 -0.28 -0.04 0.93 0.07 3ifoB1 ILE 90 HD13 0.05 0.01 -0.04 -0.04 0.88 0.85 3ifoB1 TYR 91 H 0.20 0.72 0.39 -0.55 8.29 9.06 3ifoB1 TYR 91 HA 0.16 0.31 0.95 -0.75 4.56 5.22 3ifoB1 TYR 91 HB2 0.11 0.00 0.16 -0.04 3.06 3.29 3ifoB1 TYR 91 HB3 0.30 -0.05 -0.05 -0.04 2.98 3.14 3ifoB1 TYR 91 HD2 0.10 0.03 -0.06 -0.04 7.15 7.18 3ifoB1 TYR 91 HE2 0.19 0.04 -0.09 -0.04 6.85 6.94 3ifoB1 TYR 92 H 0.51 0.73 0.38 -0.55 8.29 9.36 3ifoB1 TYR 92 HA 0.29 0.06 0.94 -0.75 4.56 5.10 3ifoB1 TYR 92 HB2 0.38 -0.09 0.05 -0.04 3.06 3.36 3ifoB1 TYR 92 HB3 0.35 0.11 0.05 -0.04 2.98 3.46 3ifoB1 TYR 92 HD2 0.13 0.13 -0.17 -0.04 7.15 7.20 3ifoB1 TYR 92 HE2 -0.01 0.07 -0.13 -0.04 6.85 6.75 3ifoB1 CYS 93 H 0.09 0.05 0.12 -0.55 8.50 8.21 3ifoB1 CYS 93 HA -0.63 0.35 1.01 -0.75 4.58 4.56 3ifoB1 CYS 93 HB2 -0.93 0.01 0.04 -0.04 2.97 2.05 3ifoB1 CYS 93 HB3 -1.97 0.03 -0.01 -0.04 2.97 0.97 3ifoB1 PHE 94 H -0.29 0.31 0.27 -0.55 8.34 8.08 3ifoB1 PHE 94 HA -0.27 0.30 0.93 -0.75 4.62 4.82 3ifoB1 PHE 94 HB2 -0.28 0.07 -0.31 -0.04 3.15 2.59 3ifoB1 PHE 94 HB3 0.03 -0.05 -0.13 -0.04 3.06 2.86 3ifoB1 PHE 94 HD2 -1.21 -0.07 -0.34 -0.04 7.28 5.61 3ifoB1 PHE 94 HE2 -0.42 -0.03 -0.25 -0.04 7.38 6.64 3ifoB1 PHE 94 HZ -0.24 -0.02 -0.11 -0.04 7.32 6.91 3ifoB1 GLN 95 H -0.85 0.63 0.35 -0.55 8.47 8.05 3ifoB1 GLN 95 HA -0.35 0.35 1.20 -0.75 4.36 4.81 3ifoB1 GLN 95 HB2 -0.22 -0.07 0.14 -0.04 2.15 1.95 3ifoB1 GLN 95 HB3 -0.27 -0.00 0.02 -0.04 2.02 1.73 3ifoB1 GLN 95 HG2 -0.15 0.02 -0.00 -0.04 2.40 2.23 3ifoB1 GLN 95 HG3 -0.39 0.08 0.27 -0.04 2.39 2.32 3ifoB1 GLN 95 HE21 -0.10 0.55 0.10 -0.04 6.97 7.47 3ifoB1 GLN 95 HE22 -0.18 0.05 0.18 -0.04 7.69 7.70 3ifoB1 GLY 96 H -0.15 0.58 0.28 -0.55 8.43 8.59 3ifoB1 GLY 96 HA2 -0.32 0.20 0.88 -0.51 4.01 4.27 3ifoB1 GLY 96 HA3 -0.01 0.00 0.34 -0.51 4.01 3.83 3ifoB1 SER 97 H -0.21 0.07 -0.06 -0.55 8.46 7.72 3ifoB1 SER 97 HA -0.01 0.12 0.68 -0.75 4.49 4.52 3ifoB1 SER 97 HB2 -0.56 0.01 0.05 -0.04 3.95 3.41 3ifoB1 SER 97 HB3 -0.37 0.00 -0.11 -0.04 3.93 3.41 3ifoB1 HIS 98 H -0.20 0.07 -0.04 -0.55 8.41 7.69 3ifoB1 HIS 98 HA -0.02 0.17 0.92 -0.75 4.63 4.95 3ifoB1 HIS 98 HB2 -0.06 -0.00 -0.06 -0.04 3.26 3.10 3ifoB1 HIS 98 HB3 -0.03 0.09 -0.05 -0.04 3.20 3.16 3ifoB1 HIS 98 HD2 -0.03 -0.04 -0.09 -0.04 6.97 6.76 3ifoB1 HIS 98 HE1 -0.03 0.01 -0.08 -0.04 7.75 7.61 3ifoB1 VAL 99 H 0.06 0.15 0.08 -0.55 8.24 7.99 3ifoB1 VAL 99 HA -0.01 -0.05 0.49 -0.75 4.13 3.80 3ifoB1 VAL 99 HB 0.01 0.01 0.12 -0.04 2.12 2.22 3ifoB1 VAL 99 HG13 0.00 0.00 -0.08 -0.04 0.97 0.85 3ifoB1 VAL 99 HG23 -0.00 0.00 -0.07 -0.04 0.95 0.84 3ifoB1 PRO 100 HA -0.01 -0.06 0.42 -0.51 4.44 4.28 3ifoB1 PRO 100 HB2 0.00 0.19 -0.03 -0.04 2.28 2.40 3ifoB1 PRO 100 HB3 0.01 -0.02 0.11 -0.04 2.02 2.07 3ifoB1 PRO 100 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 3ifoB1 PRO 100 HG3 0.00 0.01 0.09 -0.04 2.03 2.10 3ifoB1 PRO 100 HD2 -0.01 -0.01 0.07 -0.04 3.68 3.69 3ifoB1 PRO 100 HD3 -0.00 0.16 0.51 -0.04 3.65 4.27 3ifoB1 LEU 101 H -0.03 -0.01 0.16 -0.55 8.37 7.94 3ifoB1 LEU 101 HA -0.26 0.21 0.67 -0.75 4.35 4.21 3ifoB1 LEU 101 HB2 0.03 -0.08 0.13 -0.04 1.64 1.68 3ifoB1 LEU 101 HB3 -0.17 0.02 0.02 -0.04 1.64 1.47 3ifoB1 LEU 101 HG -0.16 -0.04 0.16 -0.04 1.64 1.56 3ifoB1 LEU 101 HD13 -0.07 0.07 -0.20 -0.04 0.93 0.68 3ifoB1 LEU 101 HD23 0.10 -0.01 -0.00 -0.04 0.89 0.94 3ifoB1 THR 102 H -0.63 0.32 0.37 -0.55 8.28 7.79 3ifoB1 THR 102 HA -0.02 0.15 0.99 -0.75 4.39 4.76 3ifoB1 THR 102 HB -0.02 0.04 0.08 -0.04 4.32 4.37 3ifoB1 THR 102 HG23 -0.02 0.07 -0.24 -0.04 1.22 0.98 3ifoB1 PHE 103 H 0.29 0.19 0.22 -0.55 8.34 8.48 3ifoB1 PHE 103 HA 0.14 0.18 1.00 -0.75 4.62 5.18 3ifoB1 PHE 103 HB2 0.04 -0.03 0.10 -0.04 3.15 3.22 3ifoB1 PHE 103 HB3 0.10 0.17 0.09 -0.04 3.06 3.38 3ifoB1 PHE 103 HD2 0.03 0.03 -0.04 -0.04 7.28 7.25 3ifoB1 PHE 103 HE2 -0.36 -0.01 -0.12 -0.04 7.38 6.85 3ifoB1 PHE 103 HZ -0.52 -0.02 -0.11 -0.04 7.32 6.63 3ifoB1 GLY 104 H 0.22 0.47 0.22 -0.55 8.43 8.78 3ifoB1 GLY 104 HA2 0.12 0.31 0.78 -0.51 4.01 4.71 3ifoB1 GLY 104 HA3 0.15 -0.12 0.34 -0.51 4.01 3.87 3ifoB1 ALA 105 H 0.12 0.13 0.23 -0.55 8.40 8.34 3ifoB1 ALA 105 HA 0.16 0.10 0.39 -0.75 4.34 4.24 3ifoB1 ALA 105 HB3 0.08 0.00 0.16 -0.04 1.41 1.61 3ifoB1 GLY 106 H 0.13 -0.13 -0.29 -0.55 8.43 7.59 3ifoB1 GLY 106 HA2 -0.30 0.21 0.38 -0.51 4.01 3.80 3ifoB1 GLY 106 HA3 -0.26 0.18 0.72 -0.51 4.01 4.13 3ifoB1 THR 107 H -0.01 0.66 0.31 -0.55 8.28 8.69 3ifoB1 THR 107 HA 0.04 0.28 0.99 -0.75 4.39 4.95 3ifoB1 THR 107 HB 0.16 -0.10 0.12 -0.04 4.32 4.45 3ifoB1 THR 107 HG23 0.05 -0.02 -0.41 -0.04 1.22 0.79 3ifoB1 LYS 108 H 0.03 0.63 0.18 -0.55 8.42 8.72 3ifoB1 LYS 108 HA 0.08 0.20 0.72 -0.75 4.32 4.56 3ifoB1 LYS 108 HB2 0.03 0.03 0.04 -0.04 1.87 1.93 3ifoB1 LYS 108 HB3 0.04 -0.06 0.23 -0.04 1.79 1.96 3ifoB1 LYS 108 HG2 0.09 -0.06 -0.30 -0.04 1.46 1.15 3ifoB1 LYS 108 HG3 0.07 0.06 -0.13 -0.04 1.46 1.42 3ifoB1 LYS 108 HD2 0.06 0.03 -0.04 -0.04 1.69 1.70 3ifoB1 LYS 108 HD3 0.08 -0.04 -0.03 -0.04 1.68 1.65 3ifoB1 LYS 108 HE2 0.15 -0.04 -0.05 -0.04 2.99 3.01 3ifoB1 LYS 108 HE3 0.09 0.04 -0.05 -0.04 2.99 3.02 3ifoB1 LEU 109 H 0.20 0.67 0.40 -0.55 8.37 9.09 3ifoB1 LEU 109 HA 0.07 0.19 0.80 -0.75 4.35 4.66 3ifoB1 LEU 109 HB2 0.12 -0.01 0.07 -0.04 1.64 1.78 3ifoB1 LEU 109 HB3 0.29 -0.03 0.26 -0.04 1.64 2.12 3ifoB1 LEU 109 HG 0.07 0.01 -0.21 -0.04 1.64 1.47 3ifoB1 LEU 109 HD13 -0.06 0.02 -0.07 -0.04 0.93 0.78 3ifoB1 LEU 109 HD23 0.06 -0.00 -0.22 -0.04 0.89 0.69 3ifoB1 GLU 110 H 0.08 0.62 0.23 -0.55 8.60 8.99 3ifoB1 GLU 110 HA 0.09 0.14 0.82 -0.75 4.29 4.58 3ifoB1 GLU 110 HB2 0.16 -0.05 -0.14 -0.04 2.09 2.02 3ifoB1 GLU 110 HB3 0.19 0.06 -0.02 -0.04 1.99 2.17 3ifoB1 GLU 110 HG2 0.19 -0.02 -0.10 -0.04 2.34 2.37 3ifoB1 GLU 110 HG3 0.12 -0.01 -0.48 -0.04 2.34 1.93 3ifoB1 LEU 111 H 0.06 0.13 0.15 -0.55 8.37 8.16 3ifoB1 LEU 111 HA 0.02 0.22 0.67 -0.75 4.35 4.51 3ifoB1 LEU 111 HB2 0.01 -0.05 0.15 -0.04 1.64 1.71 3ifoB1 LEU 111 HB3 -0.03 0.05 0.04 -0.04 1.64 1.66 3ifoB1 LEU 111 HG -0.00 -0.06 0.02 -0.04 1.64 1.56 3ifoB1 LEU 111 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.84 3ifoB1 LEU 111 HD23 -0.01 0.08 0.15 -0.04 0.89 1.06 3ifoB1 GLU 112 H 0.01 0.54 0.21 -0.55 8.60 8.81 3ifoB1 GLU 112 HA 0.05 0.06 0.52 -0.75 4.29 4.17 3ifoB1 GLU 112 HB2 0.05 -0.06 -0.25 -0.04 2.09 1.80 3ifoB1 GLU 112 HB3 0.00 -0.05 -0.24 -0.04 1.99 1.66 3ifoB1 GLU 112 HG2 0.00 0.08 -0.17 -0.04 2.34 2.20 3ifoB1 GLU 112 HG3 0.12 0.01 -0.02 -0.04 2.34 2.41 3ifoB1 ARG 113 H -0.31 0.31 0.19 -0.55 8.46 8.09 3ifoB1 ARG 113 HA -0.19 0.09 0.66 -0.75 4.34 4.14 3ifoB1 ARG 113 HB2 -0.59 0.07 -0.34 -0.04 1.90 1.00 3ifoB1 ARG 113 HB3 -1.09 0.01 -0.18 -0.04 1.80 0.50 3ifoB1 ARG 113 HG2 -0.18 -0.17 0.08 -0.04 1.67 1.36 3ifoB1 ARG 113 HG3 -0.20 0.02 -0.08 -0.04 1.67 1.37 3ifoB1 ARG 113 HD2 -0.13 0.37 -0.09 -0.04 3.22 3.33 3ifoB1 ARG 113 HD3 -0.32 -0.02 -0.26 -0.04 3.22 2.57 3ifoB1 ALA 114 H -0.10 0.13 0.09 -0.55 8.40 7.98 3ifoB1 ALA 114 HA 0.03 0.04 0.65 -0.75 4.34 4.31 3ifoB1 ALA 114 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 3ifoB1 ASP 115 H 0.14 0.04 0.14 -0.55 8.40 8.17 3ifoB1 ASP 115 HA 0.39 0.13 0.34 -0.75 4.63 4.73 3ifoB1 ASP 115 HB2 0.12 -0.07 0.13 -0.04 2.71 2.85 3ifoB1 ASP 115 HB3 0.16 0.03 0.04 -0.04 2.70 2.89 3ifoB1 ALA 116 H 0.36 0.49 0.43 -0.55 8.40 9.13 3ifoB1 ALA 116 HA 0.15 0.08 0.72 -0.75 4.34 4.53 3ifoB1 ALA 116 HB3 0.14 0.02 0.05 -0.04 1.41 1.58 3ifoB1 ALA 117 H 0.12 0.11 0.13 -0.55 8.40 8.22 3ifoB1 ALA 117 HA 0.16 0.05 0.59 -0.75 4.34 4.39 3ifoB1 ALA 117 HB3 0.08 0.01 0.05 -0.04 1.41 1.52 3ifoB1 PRO 118 HA 0.18 0.22 0.25 -0.51 4.44 4.58 3ifoB1 PRO 118 HB2 -0.04 -0.02 -0.27 -0.04 2.28 1.90 3ifoB1 PRO 118 HB3 -0.19 0.02 -0.15 -0.04 2.02 1.65 3ifoB1 PRO 118 HG2 -0.12 0.01 -0.03 -0.04 2.03 1.84 3ifoB1 PRO 118 HG3 -0.42 0.04 -0.06 -0.04 2.03 1.55 3ifoB1 PRO 118 HD2 -0.01 0.08 0.15 -0.04 3.68 3.86 3ifoB1 PRO 118 HD3 -0.23 0.10 0.18 -0.04 3.65 3.65 3ifoB1 THR 119 H 0.12 0.66 0.22 -0.55 8.28 8.73 3ifoB1 THR 119 HA 0.05 0.12 0.80 -0.75 4.39 4.60 3ifoB1 THR 119 HB 0.08 -0.08 0.18 -0.04 4.32 4.46 3ifoB1 THR 119 HG23 0.06 -0.01 -0.13 -0.04 1.22 1.10 3ifoB1 VAL 120 H 0.03 0.19 0.07 -0.55 8.24 7.98 3ifoB1 VAL 120 HA 0.06 0.37 0.95 -0.75 4.13 4.76 3ifoB1 VAL 120 HB -0.02 -0.02 -0.04 -0.04 2.12 2.00 3ifoB1 VAL 120 HG13 -0.06 -0.00 -0.22 -0.04 0.97 0.65 3ifoB1 VAL 120 HG23 -0.03 0.03 -0.20 -0.04 0.95 0.70 3ifoB1 SER 121 H 0.13 0.67 0.37 -0.55 8.46 9.08 3ifoB1 SER 121 HA -0.05 0.15 0.85 -0.75 4.49 4.68 3ifoB1 SER 121 HB2 0.46 -0.11 0.11 -0.04 3.95 4.37 3ifoB1 SER 121 HB3 -0.03 0.06 0.04 -0.04 3.93 3.97 3ifoB1 ILE 122 H -0.21 0.18 0.15 -0.55 8.25 7.83 3ifoB1 ILE 122 HA 0.04 0.31 1.17 -0.75 4.18 4.94 3ifoB1 ILE 122 HB -0.01 -0.04 -0.08 -0.04 1.89 1.72 3ifoB1 ILE 122 HG12 0.40 0.00 -0.21 -0.04 1.49 1.64 3ifoB1 ILE 122 HG13 0.28 0.06 -0.07 -0.04 1.21 1.44 3ifoB1 ILE 122 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.75 3ifoB1 ILE 122 HD13 0.29 -0.03 -0.23 -0.04 0.88 0.87 3ifoB1 PHE 123 H 0.23 0.55 0.28 -0.55 8.34 8.85 3ifoB1 PHE 123 HA -0.12 0.17 0.87 -0.75 4.62 4.79 3ifoB1 PHE 123 HB2 -0.12 -0.12 0.11 -0.04 3.15 2.99 3ifoB1 PHE 123 HB3 -0.10 0.08 0.02 -0.04 3.06 3.01 3ifoB1 PHE 123 HD2 -0.14 0.07 -0.18 -0.04 7.28 6.99 3ifoB1 PHE 123 HE2 0.06 -0.04 -0.12 -0.04 7.38 7.24 3ifoB1 PHE 123 HZ 0.17 -0.02 -0.08 -0.04 7.32 7.35 3ifoB1 PRO 124 HA -0.18 0.08 0.57 -0.51 4.44 4.39 3ifoB1 PRO 124 HB2 -0.29 0.14 0.00 -0.04 2.28 2.09 3ifoB1 PRO 124 HB3 -1.38 -0.02 0.05 -0.04 2.02 0.63 3ifoB1 PRO 124 HG2 -0.23 0.02 0.02 -0.04 2.03 1.80 3ifoB1 PRO 124 HG3 -0.47 0.02 0.04 -0.04 2.03 1.58 3ifoB1 PRO 124 HD2 -0.24 0.11 0.23 -0.04 3.68 3.74 3ifoB1 PRO 124 HD3 -0.77 0.11 0.01 -0.04 3.65 2.96 3ifoB1 PRO 125 HA -0.16 0.09 0.54 -0.51 4.44 4.40 3ifoB1 PRO 125 HB2 -0.32 0.04 0.00 -0.04 2.28 1.96 3ifoB1 PRO 125 HB3 -0.30 -0.11 0.13 -0.04 2.02 1.70 3ifoB1 PRO 125 HG2 -1.53 0.05 -0.02 -0.04 2.03 0.49 3ifoB1 PRO 125 HG3 -0.58 0.00 -0.25 -0.04 2.03 1.16 3ifoB1 PRO 125 HD2 -0.24 0.09 0.15 -0.04 3.68 3.63 3ifoB1 PRO 125 HD3 -0.20 0.11 0.11 -0.04 3.65 3.63 3ifoB1 SER 126 H -0.09 0.06 0.21 -0.55 8.46 8.09 3ifoB1 SER 126 HA -0.05 0.19 0.58 -0.75 4.49 4.45 3ifoB1 SER 126 HB2 -0.04 -0.06 0.16 -0.04 3.95 3.96 3ifoB1 SER 126 HB3 -0.05 0.15 0.16 -0.04 3.93 4.16 3ifoB1 SER 127 H -0.03 0.20 0.19 -0.55 8.46 8.27 3ifoB1 SER 127 HA -0.02 0.16 0.51 -0.75 4.49 4.38 3ifoB1 SER 127 HB2 -0.01 0.04 0.03 -0.04 3.95 3.96 3ifoB1 SER 127 HB3 -0.01 0.10 0.12 -0.04 3.93 4.10 3ifoB1 GLU 128 H -0.03 0.06 -0.11 -0.55 8.60 7.98 3ifoB1 GLU 128 HA -0.02 0.13 0.43 -0.75 4.29 4.07 3ifoB1 GLU 128 HB2 -0.03 -0.03 0.02 -0.04 2.09 2.01 3ifoB1 GLU 128 HB3 -0.02 0.07 0.02 -0.04 1.99 2.01 3ifoB1 GLU 128 HG2 -0.01 0.04 0.03 -0.04 2.34 2.35 3ifoB1 GLU 128 HG3 -0.02 -0.08 0.08 -0.04 2.34 2.28 3ifoB1 GLN 129 H -0.05 0.03 -0.29 -0.55 8.47 7.62 3ifoB1 GLN 129 HA -0.04 0.09 0.42 -0.75 4.36 4.07 3ifoB1 GLN 129 HB2 -0.06 -0.03 0.06 -0.04 2.15 2.07 3ifoB1 GLN 129 HB3 -0.09 0.05 0.08 -0.04 2.02 2.02 3ifoB1 GLN 129 HG2 -0.08 0.25 -0.49 -0.04 2.40 2.04 3ifoB1 GLN 129 HG3 -0.06 0.00 -0.06 -0.04 2.39 2.24 3ifoB1 GLN 129 HE21 -0.08 0.04 -0.08 -0.04 6.97 6.80 3ifoB1 GLN 129 HE22 -0.06 0.04 -0.10 -0.04 7.69 7.52 3ifoB1 LEU 130 H -0.06 0.47 -0.16 -0.55 8.37 8.07 3ifoB1 LEU 130 HA -0.05 0.19 0.44 -0.75 4.35 4.17 3ifoB1 LEU 130 HB2 -0.02 0.04 0.14 -0.04 1.64 1.76 3ifoB1 LEU 130 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 3ifoB1 LEU 130 HG -0.11 0.13 -0.03 -0.04 1.64 1.59 3ifoB1 LEU 130 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.81 3ifoB1 LEU 130 HD23 -0.16 0.05 0.01 -0.04 0.89 0.75 3ifoB1 THR 131 H -0.02 0.53 -0.25 -0.55 8.28 7.99 3ifoB1 THR 131 HA -0.01 0.00 0.35 -0.75 4.39 3.99 3ifoB1 THR 131 HB -0.01 0.16 0.18 -0.04 4.32 4.60 3ifoB1 THR 131 HG23 -0.01 0.07 -0.09 -0.04 1.22 1.14 3ifoB1 SER 132 H -0.02 0.33 -0.50 -0.55 8.46 7.72 3ifoB1 SER 132 HA -0.01 0.10 0.60 -0.75 4.49 4.43 3ifoB1 SER 132 HB2 -0.02 -0.06 0.14 -0.04 3.95 3.98 3ifoB1 SER 132 HB3 -0.02 0.01 0.09 -0.04 3.93 3.97 3ifoB1 GLY 133 H -0.02 0.58 -0.25 -0.55 8.43 8.19 3ifoB1 GLY 133 HA2 -0.00 -0.00 0.34 -0.51 4.01 3.84 3ifoB1 GLY 133 HA3 -0.01 0.09 0.59 -0.51 4.01 4.17 3ifoB1 GLY 134 H -0.04 0.41 -0.02 -0.55 8.43 8.23 3ifoB1 GLY 134 HA2 -0.04 0.14 0.92 -0.51 4.01 4.52 3ifoB1 GLY 134 HA3 -0.05 0.01 0.22 -0.51 4.01 3.68 3ifoB1 ALA 135 H -0.09 0.38 0.05 -0.55 8.40 8.19 3ifoB1 ALA 135 HA -0.24 0.06 0.65 -0.75 4.34 4.05 3ifoB1 ALA 135 HB3 -0.29 0.03 -0.27 -0.04 1.41 0.82 3ifoB1 SER 136 H -0.17 0.11 0.09 -0.55 8.46 7.94 3ifoB1 SER 136 HA -0.17 0.35 1.06 -0.75 4.49 4.97 3ifoB1 SER 136 HB2 -0.11 -0.07 0.07 -0.04 3.95 3.80 3ifoB1 SER 136 HB3 -0.11 0.06 -0.11 -0.04 3.93 3.72 3ifoB1 VAL 137 H -0.26 0.79 0.35 -0.55 8.24 8.58 3ifoB1 VAL 137 HA -0.02 0.28 0.98 -0.75 4.13 4.62 3ifoB1 VAL 137 HB -0.45 -0.09 0.13 -0.04 2.12 1.67 3ifoB1 VAL 137 HG13 0.55 0.01 -0.14 -0.04 0.97 1.34 3ifoB1 VAL 137 HG23 -0.14 0.02 -0.07 -0.04 0.95 0.71 3ifoB1 VAL 138 H 0.15 0.62 0.28 -0.55 8.24 8.74 3ifoB1 VAL 138 HA 0.12 0.30 1.23 -0.75 4.13 5.02 3ifoB1 VAL 138 HB -0.14 0.00 0.03 -0.04 2.12 1.97 3ifoB1 VAL 138 HG13 -0.51 -0.01 -0.20 -0.04 0.97 0.21 3ifoB1 VAL 138 HG23 -0.10 0.00 -0.27 -0.04 0.95 0.55 3ifoB1 CYS 139 H 0.15 0.61 0.36 -0.55 8.50 9.07 3ifoB1 CYS 139 HA 0.06 0.37 1.12 -0.75 4.58 5.38 3ifoB1 CYS 139 HB2 -0.03 -0.03 -0.09 -0.04 2.97 2.78 3ifoB1 CYS 139 HB3 -0.03 -0.07 0.08 -0.04 2.97 2.91 3ifoB1 PHE 140 H 0.12 0.63 0.33 -0.55 8.34 8.87 3ifoB1 PHE 140 HA 0.06 0.14 1.07 -0.75 4.62 5.13 3ifoB1 PHE 140 HB2 0.18 -0.01 0.17 -0.04 3.15 3.45 3ifoB1 PHE 140 HB3 0.09 -0.00 0.00 -0.04 3.06 3.11 3ifoB1 PHE 140 HD2 0.12 0.02 0.00 -0.04 7.28 7.38 3ifoB1 PHE 140 HE2 -0.23 -0.00 -0.08 -0.04 7.38 7.02 3ifoB1 PHE 140 HZ -0.17 0.00 -0.08 -0.04 7.32 7.03 3ifoB1 LEU 141 H 0.20 0.81 0.29 -0.55 8.37 9.12 3ifoB1 LEU 141 HA 0.11 0.23 0.77 -0.75 4.35 4.70 3ifoB1 LEU 141 HB2 0.08 -0.03 0.15 -0.04 1.64 1.80 3ifoB1 LEU 141 HB3 -0.04 0.01 -0.05 -0.04 1.64 1.52 3ifoB1 LEU 141 HG -0.06 0.04 -0.17 -0.04 1.64 1.40 3ifoB1 LEU 141 HD13 -0.04 -0.04 -0.50 -0.04 0.93 0.30 3ifoB1 LEU 141 HD23 -0.17 0.00 -0.18 -0.04 0.89 0.50 3ifoB1 ASN 142 H 0.16 0.76 0.18 -0.55 8.53 9.08 3ifoB1 ASN 142 HA 0.13 0.05 0.89 -0.75 4.76 5.08 3ifoB1 ASN 142 HB2 0.09 0.10 0.09 -0.04 2.88 3.12 3ifoB1 ASN 142 HB3 0.03 0.01 -0.00 -0.04 2.79 2.79 3ifoB1 ASN 142 HD21 -0.20 -0.02 -0.07 -0.04 7.03 6.71 3ifoB1 ASN 142 HD22 0.03 0.04 -0.06 -0.04 7.74 7.72 3ifoB1 ASN 143 H -0.02 0.11 0.18 -0.55 8.53 8.26 3ifoB1 ASN 143 HA -0.06 -0.03 0.26 -0.75 4.76 4.18 3ifoB1 ASN 143 HB2 0.05 0.13 -0.24 -0.04 2.88 2.78 3ifoB1 ASN 143 HB3 0.02 0.02 0.10 -0.04 2.79 2.89 3ifoB1 ASN 143 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.88 3ifoB1 ASN 143 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.62 3ifoB1 PHE 144 H -0.38 0.49 0.11 -0.55 8.34 8.01 3ifoB1 PHE 144 HA 0.04 0.27 0.68 -0.75 4.62 4.86 3ifoB1 PHE 144 HB2 -0.46 0.13 -0.03 -0.04 3.15 2.75 3ifoB1 PHE 144 HB3 -0.15 -0.10 -0.39 -0.04 3.06 2.38 3ifoB1 PHE 144 HD2 -0.02 0.09 -0.41 -0.04 7.28 6.89 3ifoB1 PHE 144 HE2 0.09 0.06 -0.17 -0.04 7.38 7.32 3ifoB1 PHE 144 HZ 0.32 -0.00 -0.30 -0.04 7.32 7.30 3ifoB1 TYR 145 H 0.39 0.60 0.31 -0.55 8.29 9.04 3ifoB1 TYR 145 HA 0.32 -0.02 0.39 -0.75 4.56 4.50 3ifoB1 TYR 145 HB2 0.12 0.06 -0.17 -0.04 3.06 3.02 3ifoB1 TYR 145 HB3 0.15 0.09 -0.02 -0.04 2.98 3.15 3ifoB1 TYR 145 HD2 0.18 0.01 -0.21 -0.04 7.15 7.08 3ifoB1 TYR 145 HE2 0.17 0.02 0.00 -0.04 6.85 7.00 3ifoB1 PRO 146 HA -1.36 0.13 0.33 -0.51 4.44 3.02 3ifoB1 PRO 146 HB2 -0.20 -0.09 0.02 -0.04 2.28 1.96 3ifoB1 PRO 146 HB3 -0.51 0.07 0.12 -0.04 2.02 1.67 3ifoB1 PRO 146 HG2 -0.11 0.02 0.09 -0.04 2.03 1.99 3ifoB1 PRO 146 HG3 -0.10 0.07 0.08 -0.04 2.03 2.04 3ifoB1 PRO 146 HD2 -0.06 0.04 0.14 -0.04 3.68 3.76 3ifoB1 PRO 146 HD3 0.06 0.17 0.66 -0.04 3.65 4.50 3ifoB1 LYS 147 H -0.39 0.13 0.10 -0.55 8.42 7.71 3ifoB1 LYS 147 HA -0.16 0.08 0.15 -0.75 4.32 3.64 3ifoB1 LYS 147 HB2 -1.31 0.01 0.08 -0.04 1.87 0.61 3ifoB1 LYS 147 HB3 -0.41 -0.02 0.04 -0.04 1.79 1.36 3ifoB1 LYS 147 HG2 -0.36 0.00 -0.11 -0.04 1.46 0.95 3ifoB1 LYS 147 HG3 -0.71 0.02 0.02 -0.04 1.46 0.75 3ifoB1 LYS 147 HD2 -0.33 -0.01 -0.06 -0.04 1.69 1.25 3ifoB1 LYS 147 HD3 -0.32 0.03 -0.02 -0.04 1.68 1.32 3ifoB1 LYS 147 HE2 -0.47 -0.00 -0.01 -0.04 2.99 2.47 3ifoB1 LYS 147 HE3 -0.42 -0.04 0.00 -0.04 2.99 2.49 3ifoB1 ASP 148 H -0.04 -0.04 -0.33 -0.55 8.40 7.44 3ifoB1 ASP 148 HA -0.03 0.06 0.39 -0.75 4.63 4.29 3ifoB1 ASP 148 HB2 -0.04 -0.03 0.05 -0.04 2.71 2.65 3ifoB1 ASP 148 HB3 -0.03 0.04 0.02 -0.04 2.70 2.69 3ifoB1 ILE 149 H 0.09 0.26 0.27 -0.55 8.25 8.32 3ifoB1 ILE 149 HA 0.06 0.14 0.52 -0.75 4.18 4.15 3ifoB1 ILE 149 HB -0.21 0.16 -0.40 -0.04 1.89 1.41 3ifoB1 ILE 149 HG12 -0.13 -0.03 -0.07 -0.04 1.49 1.22 3ifoB1 ILE 149 HG13 -0.08 0.07 -0.00 -0.04 1.21 1.15 3ifoB1 ILE 149 HG23 0.16 -0.02 -0.25 -0.04 0.93 0.78 3ifoB1 ILE 149 HD13 -0.84 -0.02 -0.16 -0.04 0.88 -0.17 3ifoB1 ASN 150 H 0.00 0.47 0.27 -0.55 8.53 8.73 3ifoB1 ASN 150 HA 0.10 0.14 0.91 -0.75 4.76 5.15 3ifoB1 ASN 150 HB2 0.01 -0.00 0.09 -0.04 2.88 2.94 3ifoB1 ASN 150 HB3 0.03 0.03 -0.01 -0.04 2.79 2.81 3ifoB1 ASN 150 HD21 0.01 -0.02 -0.11 -0.04 7.03 6.88 3ifoB1 ASN 150 HD22 0.01 0.02 -0.10 -0.04 7.74 7.62 3ifoB1 VAL 151 H 0.05 0.23 0.18 -0.55 8.24 8.15 3ifoB1 VAL 151 HA -0.11 0.48 1.11 -0.75 4.13 4.85 3ifoB1 VAL 151 HB -0.02 -0.04 0.00 -0.04 2.12 2.02 3ifoB1 VAL 151 HG13 -0.31 -0.03 -0.27 -0.04 0.97 0.32 3ifoB1 VAL 151 HG23 -0.12 -0.01 -0.26 -0.04 0.95 0.52 3ifoB1 LYS 152 H -0.17 0.53 0.34 -0.55 8.42 8.57 3ifoB1 LYS 152 HA 0.03 0.17 0.85 -0.75 4.32 4.62 3ifoB1 LYS 152 HB2 -0.06 -0.03 0.02 -0.04 1.87 1.76 3ifoB1 LYS 152 HB3 -0.00 0.03 -0.06 -0.04 1.79 1.72 3ifoB1 LYS 152 HG2 0.02 0.05 -0.06 -0.04 1.46 1.43 3ifoB1 LYS 152 HG3 -0.02 -0.02 -0.31 -0.04 1.46 1.07 3ifoB1 LYS 152 HD2 -0.02 -0.01 -0.12 -0.04 1.69 1.51 3ifoB1 LYS 152 HD3 -0.00 -0.01 -0.09 -0.04 1.68 1.54 3ifoB1 LYS 152 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 3ifoB1 LYS 152 HE3 -0.00 0.00 -0.10 -0.04 2.99 2.85 3ifoB1 TRP 153 H 0.25 0.28 0.18 -0.55 7.97 8.13 3ifoB1 TRP 153 HA -0.00 0.38 1.11 -0.75 4.62 5.35 3ifoB1 TRP 153 HB2 0.01 0.23 0.19 -0.04 3.23 3.62 3ifoB1 TRP 153 HB3 0.02 -0.03 -0.01 -0.04 3.23 3.17 3ifoB1 TRP 153 HD1 0.01 0.04 -0.16 -0.04 7.22 7.07 3ifoB1 TRP 153 HE1 -0.01 -0.06 -0.31 -0.04 10.20 9.78 3ifoB1 TRP 153 HE3 0.08 0.02 -0.10 -0.04 7.59 7.55 3ifoB1 TRP 153 HZ2 -0.01 0.21 -0.19 -0.04 7.44 7.41 3ifoB1 TRP 153 HZ3 0.12 -0.04 -0.25 -0.04 7.13 6.93 3ifoB1 TRP 153 HH2 0.06 -0.04 -0.50 -0.04 7.19 6.66 3ifoB1 LYS 154 H 0.12 0.58 0.29 -0.55 8.42 8.86 3ifoB1 LYS 154 HA 0.03 0.35 0.88 -0.75 4.32 4.83 3ifoB1 LYS 154 HB2 -0.03 -0.03 -0.02 -0.04 1.87 1.75 3ifoB1 LYS 154 HB3 -0.04 -0.15 -0.22 -0.04 1.79 1.33 3ifoB1 LYS 154 HG2 -0.00 0.05 -0.36 -0.04 1.46 1.11 3ifoB1 LYS 154 HG3 -0.02 0.00 -0.42 -0.04 1.46 0.98 3ifoB1 LYS 154 HD2 -0.04 -0.02 -0.19 -0.04 1.69 1.40 3ifoB1 LYS 154 HD3 -0.03 0.02 -0.27 -0.04 1.68 1.35 3ifoB1 LYS 154 HE2 -0.02 0.00 -0.17 -0.04 2.99 2.76 3ifoB1 LYS 154 HE3 -0.03 0.00 -0.18 -0.04 2.99 2.74 3ifoB1 ILE 155 H -0.08 0.81 0.21 -0.55 8.25 8.64 3ifoB1 ILE 155 HA -0.39 0.38 1.09 -0.75 4.18 4.51 3ifoB1 ILE 155 HB -0.25 0.02 0.12 -0.04 1.89 1.74 3ifoB1 ILE 155 HG12 -0.06 0.04 -0.09 -0.04 1.49 1.34 3ifoB1 ILE 155 HG13 0.02 -0.08 -0.30 -0.04 1.21 0.81 3ifoB1 ILE 155 HG23 -0.59 0.01 -0.12 -0.04 0.93 0.19 3ifoB1 ILE 155 HD13 0.05 0.01 -0.10 -0.04 0.88 0.79 3ifoB1 ASP 156 H -0.32 0.54 0.27 -0.55 8.40 8.34 3ifoB1 ASP 156 HA -0.14 -0.03 0.37 -0.75 4.63 4.08 3ifoB1 ASP 156 HB2 -0.22 0.18 0.04 -0.04 2.71 2.67 3ifoB1 ASP 156 HB3 -0.09 0.05 0.27 -0.04 2.70 2.90 3ifoB1 GLY 157 H -0.11 0.08 -0.37 -0.55 8.43 7.48 3ifoB1 GLY 157 HA2 -0.06 -0.01 0.14 -0.51 4.01 3.57 3ifoB1 GLY 157 HA3 -0.06 0.09 0.24 -0.51 4.01 3.77 3ifoB1 SER 158 H -0.11 0.23 -0.64 -0.55 8.46 7.40 3ifoB1 SER 158 HA -0.04 0.12 0.81 -0.75 4.49 4.63 3ifoB1 SER 158 HB2 -0.08 0.04 -0.03 -0.04 3.95 3.84 3ifoB1 SER 158 HB3 -0.14 0.25 0.12 -0.04 3.93 4.11 3ifoB1 GLU 159 H -0.01 0.15 0.12 -0.55 8.60 8.30 3ifoB1 GLU 159 HA 0.03 0.24 0.64 -0.75 4.29 4.45 3ifoB1 GLU 159 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 3ifoB1 GLU 159 HB3 0.01 -0.04 0.14 -0.04 1.99 2.06 3ifoB1 GLU 159 HG2 0.05 -0.03 -0.26 -0.04 2.34 2.06 3ifoB1 GLU 159 HG3 0.05 0.06 -0.00 -0.04 2.34 2.41 3ifoB1 ARG 160 H 0.10 0.70 0.33 -0.55 8.46 9.04 3ifoB1 ARG 160 HA 0.02 0.07 0.90 -0.75 4.34 4.58 3ifoB1 ARG 160 HB2 0.01 0.01 -0.05 -0.04 1.90 1.83 3ifoB1 ARG 160 HB3 0.10 -0.03 0.03 -0.04 1.80 1.86 3ifoB1 ARG 160 HG2 -0.02 -0.02 -0.10 -0.04 1.67 1.49 3ifoB1 ARG 160 HG3 -0.01 0.10 -0.26 -0.04 1.67 1.46 3ifoB1 ARG 160 HD2 0.00 -0.12 0.08 -0.04 3.22 3.14 3ifoB1 ARG 160 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 3ifoB1 GLN 161 H 0.03 0.05 0.18 -0.55 8.47 8.19 3ifoB1 GLN 161 HA 0.10 0.21 0.95 -0.75 4.36 4.86 3ifoB1 GLN 161 HB2 0.06 0.03 0.07 -0.04 2.15 2.27 3ifoB1 GLN 161 HB3 0.05 0.01 -0.03 -0.04 2.02 2.02 3ifoB1 GLN 161 HG2 0.03 0.01 -0.14 -0.04 2.40 2.26 3ifoB1 GLN 161 HG3 0.03 0.02 0.01 -0.04 2.39 2.42 3ifoB1 GLN 161 HE21 0.01 0.06 0.11 -0.04 6.97 7.11 3ifoB1 GLN 161 HE22 0.02 0.03 0.08 -0.04 7.69 7.77 3ifoB1 ASN 162 H 0.02 -0.01 0.17 -0.55 8.53 8.16 3ifoB1 ASN 162 HA 0.01 0.12 0.62 -0.75 4.76 4.76 3ifoB1 ASN 162 HB2 0.00 0.01 0.12 -0.04 2.88 2.98 3ifoB1 ASN 162 HB3 0.01 0.01 0.14 -0.04 2.79 2.91 3ifoB1 ASN 162 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 3ifoB1 ASN 162 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 3ifoB1 GLY 163 H -0.01 0.15 0.21 -0.55 8.43 8.23 3ifoB1 GLY 163 HA2 -0.04 0.00 0.38 -0.51 4.01 3.84 3ifoB1 GLY 163 HA3 -0.06 0.20 0.67 -0.51 4.01 4.31 3ifoB1 VAL 164 H -0.02 0.15 -0.16 -0.55 8.24 7.66 3ifoB1 VAL 164 HA -0.14 0.34 1.01 -0.75 4.13 4.58 3ifoB1 VAL 164 HB 0.07 0.16 0.13 -0.04 2.12 2.43 3ifoB1 VAL 164 HG13 0.23 -0.03 -0.23 -0.04 0.97 0.89 3ifoB1 VAL 164 HG23 -0.13 0.01 -0.31 -0.04 0.95 0.48 3ifoB1 LEU 165 H -0.02 0.64 0.35 -0.55 8.37 8.78 3ifoB1 LEU 165 HA 0.04 0.17 1.05 -0.75 4.35 4.86 3ifoB1 LEU 165 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.69 3ifoB1 LEU 165 HB3 0.02 0.03 -0.01 -0.04 1.64 1.64 3ifoB1 LEU 165 HG -0.01 -0.04 -0.41 -0.04 1.64 1.14 3ifoB1 LEU 165 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 3ifoB1 LEU 165 HD23 0.03 0.05 0.03 -0.04 0.89 0.96 3ifoB1 ASN 166 H 0.04 0.20 0.20 -0.55 8.53 8.43 3ifoB1 ASN 166 HA -0.16 0.32 1.19 -0.75 4.76 5.35 3ifoB1 ASN 166 HB2 -0.08 -0.02 0.11 -0.04 2.88 2.85 3ifoB1 ASN 166 HB3 -0.97 0.04 0.03 -0.04 2.79 1.85 3ifoB1 ASN 166 HD21 0.11 0.02 -0.04 -0.04 7.03 7.07 3ifoB1 ASN 166 HD22 0.18 0.02 -0.01 -0.04 7.74 7.88 3ifoB1 SER 167 H -0.34 0.61 0.40 -0.55 8.46 8.59 3ifoB1 SER 167 HA 0.10 0.17 0.78 -0.75 4.49 4.78 3ifoB1 SER 167 HB2 0.03 0.06 -0.10 -0.04 3.95 3.89 3ifoB1 SER 167 HB3 -0.01 -0.09 0.04 -0.04 3.93 3.83 3ifoB1 TRP 168 H 0.49 0.23 0.20 -0.55 7.97 8.34 3ifoB1 TRP 168 HA 0.13 0.22 1.16 -0.75 4.62 5.38 3ifoB1 TRP 168 HB2 0.09 -0.05 0.11 -0.04 3.23 3.34 3ifoB1 TRP 168 HB3 0.13 0.18 0.08 -0.04 3.23 3.58 3ifoB1 TRP 168 HD1 0.25 0.05 -0.05 -0.04 7.22 7.43 3ifoB1 TRP 168 HE1 0.14 0.04 -0.07 -0.04 10.20 10.27 3ifoB1 TRP 168 HE3 0.07 -0.03 -0.03 -0.04 7.59 7.56 3ifoB1 TRP 168 HZ2 0.05 0.05 -0.03 -0.04 7.44 7.48 3ifoB1 TRP 168 HZ3 0.06 0.06 -0.06 -0.04 7.13 7.15 3ifoB1 TRP 168 HH2 0.06 -0.00 -0.01 -0.04 7.19 7.19 3ifoB1 THR 169 H 0.22 0.41 0.29 -0.55 8.28 8.65 3ifoB1 THR 169 HA 0.12 0.07 0.66 -0.75 4.39 4.49 3ifoB1 THR 169 HB 0.04 0.08 0.15 -0.04 4.32 4.54 3ifoB1 THR 169 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 3ifoB1 ASP 170 H 0.08 0.06 0.14 -0.55 8.40 8.13 3ifoB1 ASP 170 HA 0.18 0.13 0.70 -0.75 4.63 4.88 3ifoB1 ASP 170 HB2 0.03 -0.03 0.06 -0.04 2.71 2.74 3ifoB1 ASP 170 HB3 0.04 0.03 0.08 -0.04 2.70 2.81 3ifoB1 GLN 171 H -0.04 0.08 0.08 -0.55 8.47 8.05 3ifoB1 GLN 171 HA -0.83 0.16 0.21 -0.75 4.36 3.14 3ifoB1 GLN 171 HB2 -0.28 -0.04 0.08 -0.04 2.15 1.87 3ifoB1 GLN 171 HB3 -0.14 -0.03 0.04 -0.04 2.02 1.85 3ifoB1 GLN 171 HG2 -0.23 -0.01 -0.16 -0.04 2.40 1.96 3ifoB1 GLN 171 HG3 -0.65 0.09 -0.21 -0.04 2.39 1.59 3ifoB1 GLN 171 HE21 0.12 0.49 0.16 -0.04 6.97 7.70 3ifoB1 GLN 171 HE22 0.01 0.45 0.13 -0.04 7.69 8.24 3ifoB1 ASP 172 H -0.29 0.77 0.20 -0.55 8.40 8.54 3ifoB1 ASP 172 HA -0.09 0.08 0.40 -0.75 4.63 4.26 3ifoB1 ASP 172 HB2 -0.12 0.18 0.10 -0.04 2.71 2.82 3ifoB1 ASP 172 HB3 -0.11 -0.28 0.13 -0.04 2.70 2.39 3ifoB1 SER 173 H -0.05 0.14 0.20 -0.55 8.46 8.19 3ifoB1 SER 173 HA -0.04 0.18 0.35 -0.75 4.49 4.23 3ifoB1 SER 173 HB2 -0.02 0.04 0.07 -0.04 3.95 4.00 3ifoB1 SER 173 HB3 -0.03 0.06 0.11 -0.04 3.93 4.03 3ifoB1 LYS 174 H -0.05 -0.08 -0.17 -0.55 8.42 7.56 3ifoB1 LYS 174 HA -0.03 0.22 0.65 -0.75 4.32 4.40 3ifoB1 LYS 174 HB2 -0.03 -0.01 0.05 -0.04 1.87 1.83 3ifoB1 LYS 174 HB3 -0.04 -0.09 0.10 -0.04 1.79 1.72 3ifoB1 LYS 174 HG2 -0.03 0.03 -0.16 -0.04 1.46 1.27 3ifoB1 LYS 174 HG3 -0.02 0.04 0.02 -0.04 1.46 1.46 3ifoB1 LYS 174 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 3ifoB1 LYS 174 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 3ifoB1 LYS 174 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.91 3ifoB1 LYS 174 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 3ifoB1 ASP 175 H -0.06 -0.07 -0.02 -0.55 8.40 7.70 3ifoB1 ASP 175 HA -0.05 0.31 0.85 -0.75 4.63 4.98 3ifoB1 ASP 175 HB2 -0.04 0.09 0.09 -0.04 2.71 2.81 3ifoB1 ASP 175 HB3 -0.03 0.01 -0.06 -0.04 2.70 2.57 3ifoB1 SER 176 H -0.09 0.15 -0.22 -0.55 8.46 7.76 3ifoB1 SER 176 HA -0.13 0.24 0.27 -0.75 4.49 4.11 3ifoB1 SER 176 HB2 -0.14 0.18 -0.24 -0.04 3.95 3.71 3ifoB1 SER 176 HB3 -0.15 0.02 0.08 -0.04 3.93 3.84 3ifoB1 THR 177 H -0.11 -0.15 -0.39 -0.55 8.28 7.09 3ifoB1 THR 177 HA 0.06 0.27 0.67 -0.75 4.39 4.64 3ifoB1 THR 177 HB -0.07 0.12 -0.10 -0.04 4.32 4.23 3ifoB1 THR 177 HG23 0.02 0.07 -0.28 -0.04 1.22 0.99 3ifoB1 TYR 178 H -0.14 0.91 0.29 -0.55 8.29 8.80 3ifoB1 TYR 178 HA -0.14 0.15 0.79 -0.75 4.56 4.61 3ifoB1 TYR 178 HB2 -0.70 0.07 -0.05 -0.04 3.06 2.35 3ifoB1 TYR 178 HB3 -0.20 0.08 0.00 -0.04 2.98 2.82 3ifoB1 TYR 178 HD2 0.05 0.15 -0.08 -0.04 7.15 7.23 3ifoB1 TYR 178 HE2 0.12 -0.00 -0.01 -0.04 6.85 6.91 3ifoB1 SER 179 H 0.01 0.21 0.21 -0.55 8.46 8.34 3ifoB1 SER 179 HA -0.01 0.29 0.77 -0.75 4.49 4.79 3ifoB1 SER 179 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 3ifoB1 SER 179 HB3 0.05 0.09 0.14 -0.04 3.93 4.17 3ifoB1 MET 180 H 0.29 0.69 0.36 -0.55 8.47 9.26 3ifoB1 MET 180 HA -0.09 0.22 0.86 -0.75 4.52 4.76 3ifoB1 MET 180 HB2 -1.11 0.08 0.10 -0.04 2.15 1.17 3ifoB1 MET 180 HB3 0.02 0.02 -0.16 -0.04 2.03 1.88 3ifoB1 MET 180 HG2 0.02 0.00 -0.10 -0.04 2.63 2.52 3ifoB1 MET 180 HG3 -0.10 -0.10 -0.29 -0.04 2.56 2.04 3ifoB1 MET 180 HE3 -1.32 0.02 -0.07 -0.04 2.10 0.69 3ifoB1 SER 181 H -0.17 0.76 0.44 -0.55 8.46 8.95 3ifoB1 SER 181 HA 0.19 0.00 1.11 -0.75 4.49 5.04 3ifoB1 SER 181 HB2 0.30 0.00 0.02 -0.04 3.95 4.23 3ifoB1 SER 181 HB3 0.06 0.00 0.12 -0.04 3.93 4.07 3ifoB1 SER 182 H 0.08 0.64 0.34 -0.55 8.46 8.97 3ifoB1 SER 182 HA 0.05 0.27 0.94 -0.75 4.49 4.99 3ifoB1 SER 182 HB2 0.01 -0.01 -0.20 -0.04 3.95 3.71 3ifoB1 SER 182 HB3 0.21 -0.02 0.06 -0.04 3.93 4.13 3ifoB1 THR 183 H 0.06 0.61 0.29 -0.55 8.28 8.70 3ifoB1 THR 183 HA 0.01 0.34 1.16 -0.75 4.39 5.14 3ifoB1 THR 183 HB -0.04 -0.01 0.13 -0.04 4.32 4.36 3ifoB1 THR 183 HG23 -0.09 -0.00 -0.22 -0.04 1.22 0.86 3ifoB1 LEU 184 H -0.55 0.72 0.34 -0.55 8.37 8.34 3ifoB1 LEU 184 HA -0.48 0.29 0.93 -0.75 4.35 4.33 3ifoB1 LEU 184 HB2 -2.05 -0.00 -0.03 -0.04 1.64 -0.49 3ifoB1 LEU 184 HB3 -1.38 -0.04 0.18 -0.04 1.64 0.36 3ifoB1 LEU 184 HG -0.32 -0.03 -0.34 -0.04 1.64 0.90 3ifoB1 LEU 184 HD13 -0.28 0.02 -0.17 -0.04 0.93 0.46 3ifoB1 LEU 184 HD23 -0.22 -0.02 -0.11 -0.04 0.89 0.50 3ifoB1 THR 185 H -0.19 0.74 0.31 -0.55 8.28 8.59 3ifoB1 THR 185 HA -0.14 0.15 1.06 -0.75 4.39 4.70 3ifoB1 THR 185 HB -0.08 0.03 0.16 -0.04 4.32 4.38 3ifoB1 THR 185 HG23 -0.06 -0.03 -0.18 -0.04 1.22 0.91 3ifoB1 LEU 186 H -0.09 0.64 0.33 -0.55 8.37 8.71 3ifoB1 LEU 186 HA -0.01 0.12 0.87 -0.75 4.35 4.58 3ifoB1 LEU 186 HB2 0.03 0.07 -0.03 -0.04 1.64 1.67 3ifoB1 LEU 186 HB3 0.08 -0.10 0.08 -0.04 1.64 1.65 3ifoB1 LEU 186 HG -0.05 0.01 -0.38 -0.04 1.64 1.18 3ifoB1 LEU 186 HD13 0.26 -0.01 -0.15 -0.04 0.93 1.00 3ifoB1 LEU 186 HD23 0.01 0.06 -0.18 -0.04 0.89 0.74 3ifoB1 THR 187 H 0.02 0.10 0.17 -0.55 8.28 8.02 3ifoB1 THR 187 HA -0.00 0.24 0.84 -0.75 4.39 4.72 3ifoB1 THR 187 HB 0.01 0.04 0.18 -0.04 4.32 4.51 3ifoB1 THR 187 HG23 0.00 0.04 0.07 -0.04 1.22 1.29 3ifoB1 LYS 188 H 0.01 0.53 0.05 -0.55 8.42 8.46 3ifoB1 LYS 188 HA 0.06 0.10 0.23 -0.75 4.32 3.96 3ifoB1 LYS 188 HB2 0.00 0.06 -0.20 -0.04 1.87 1.69 3ifoB1 LYS 188 HB3 0.02 -0.01 0.07 -0.04 1.79 1.83 3ifoB1 LYS 188 HG2 0.06 -0.02 -0.34 -0.04 1.46 1.11 3ifoB1 LYS 188 HG3 0.09 -0.01 -0.05 -0.04 1.46 1.44 3ifoB1 LYS 188 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.60 3ifoB1 LYS 188 HD3 0.01 0.22 0.09 -0.04 1.68 1.96 3ifoB1 LYS 188 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 3ifoB1 LYS 188 HE3 0.03 -0.05 -0.08 -0.04 2.99 2.85 3ifoB1 ASP 189 H 0.03 0.12 -0.09 -0.55 8.40 7.91 3ifoB1 ASP 189 HA 0.03 0.13 0.37 -0.75 4.63 4.41 3ifoB1 ASP 189 HB2 0.02 -0.06 0.07 -0.04 2.71 2.69 3ifoB1 ASP 189 HB3 0.01 0.06 -0.05 -0.04 2.70 2.68 3ifoB1 GLU 190 H 0.05 -0.01 -0.31 -0.55 8.60 7.78 3ifoB1 GLU 190 HA 0.03 0.09 0.43 -0.75 4.29 4.08 3ifoB1 GLU 190 HB2 0.05 -0.01 0.09 -0.04 2.09 2.18 3ifoB1 GLU 190 HB3 0.07 -0.06 0.15 -0.04 1.99 2.11 3ifoB1 GLU 190 HG2 0.09 -0.02 -0.00 -0.04 2.34 2.36 3ifoB1 GLU 190 HG3 0.17 0.07 -0.32 -0.04 2.34 2.22 3ifoB1 TYR 191 H 0.19 0.54 -0.23 -0.55 8.29 8.24 3ifoB1 TYR 191 HA 0.20 -0.01 0.31 -0.75 4.56 4.30 3ifoB1 TYR 191 HB2 -0.00 -0.02 0.01 -0.04 3.06 3.00 3ifoB1 TYR 191 HB3 0.01 0.14 0.11 -0.04 2.98 3.21 3ifoB1 TYR 191 HD2 -0.14 0.01 -0.09 -0.04 7.15 6.90 3ifoB1 TYR 191 HE2 -0.43 -0.01 -0.05 -0.04 6.85 6.32 3ifoB1 GLU 192 H 0.08 0.36 -0.39 -0.55 8.60 8.11 3ifoB1 GLU 192 HA -0.14 0.12 0.46 -0.75 4.29 3.98 3ifoB1 GLU 192 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 3ifoB1 GLU 192 HB3 -0.01 -0.05 0.12 -0.04 1.99 2.02 3ifoB1 GLU 192 HG2 0.07 -0.01 -0.02 -0.04 2.34 2.33 3ifoB1 GLU 192 HG3 0.20 0.04 -0.05 -0.04 2.34 2.48 3ifoB1 ARG 193 H -0.11 0.39 -0.51 -0.55 8.46 7.67 3ifoB1 ARG 193 HA -0.17 0.10 0.72 -0.75 4.34 4.24 3ifoB1 ARG 193 HB2 -0.51 0.13 0.09 -0.04 1.90 1.57 3ifoB1 ARG 193 HB3 -0.43 -0.09 0.10 -0.04 1.80 1.34 3ifoB1 ARG 193 HG2 -0.11 -0.06 0.00 -0.04 1.67 1.46 3ifoB1 ARG 193 HG3 -0.09 0.27 0.01 -0.04 1.67 1.81 3ifoB1 ARG 193 HD2 -0.04 -0.08 -0.08 -0.04 3.22 2.97 3ifoB1 ARG 193 HD3 -0.06 -0.03 0.04 -0.04 3.22 3.13 3ifoB1 HIS 194 H -0.10 0.38 -0.18 -0.55 8.41 7.96 3ifoB1 HIS 194 HA -0.08 0.15 0.88 -0.75 4.63 4.83 3ifoB1 HIS 194 HB2 -0.11 0.09 -0.05 -0.04 3.26 3.15 3ifoB1 HIS 194 HB3 -0.25 -0.18 0.01 -0.04 3.20 2.74 3ifoB1 HIS 194 HD2 0.02 0.05 -0.09 -0.04 6.97 6.91 3ifoB1 HIS 194 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.61 3ifoB1 ASN 195 H -0.05 -0.01 0.18 -0.55 8.53 8.11 3ifoB1 ASN 195 HA 0.03 0.26 1.04 -0.75 4.76 5.34 3ifoB1 ASN 195 HB2 -0.01 0.11 -0.07 -0.04 2.88 2.87 3ifoB1 ASN 195 HB3 -0.03 -0.03 0.14 -0.04 2.79 2.84 3ifoB1 ASN 195 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.93 3ifoB1 ASN 195 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.63 3ifoB1 SER 196 H -0.19 0.01 0.25 -0.55 8.46 7.98 3ifoB1 SER 196 HA -0.12 0.28 0.93 -0.75 4.49 4.82 3ifoB1 SER 196 HB2 -0.11 0.10 -0.01 -0.04 3.95 3.88 3ifoB1 SER 196 HB3 -0.09 0.03 0.05 -0.04 3.93 3.89 3ifoB1 TYR 197 H -0.27 0.68 0.43 -0.55 8.29 8.57 3ifoB1 TYR 197 HA -0.08 0.27 1.09 -0.75 4.56 5.08 3ifoB1 TYR 197 HB2 -1.34 0.01 0.12 -0.04 3.06 1.80 3ifoB1 TYR 197 HB3 -0.08 0.00 -0.03 -0.04 2.98 2.84 3ifoB1 TYR 197 HD2 -0.10 0.04 -0.14 -0.04 7.15 6.91 3ifoB1 TYR 197 HE2 -0.07 0.08 -0.19 -0.04 6.85 6.63 3ifoB1 THR 198 H 0.11 0.50 0.31 -0.55 8.28 8.65 3ifoB1 THR 198 HA -0.06 0.30 1.20 -0.75 4.39 5.07 3ifoB1 THR 198 HB -0.05 -0.08 0.06 -0.04 4.32 4.21 3ifoB1 THR 198 HG23 -0.09 0.01 -0.31 -0.04 1.22 0.79 3ifoB1 CYS 199 H -0.20 0.77 0.38 -0.55 8.50 8.90 3ifoB1 CYS 199 HA -0.94 0.20 0.90 -0.75 4.58 3.98 3ifoB1 CYS 199 HB2 -0.71 -0.02 -0.00 -0.04 2.97 2.20 3ifoB1 CYS 199 HB3 -0.31 -0.05 0.12 -0.04 2.97 2.70 3ifoB1 GLU 200 H -0.39 0.46 0.26 -0.55 8.60 8.39 3ifoB1 GLU 200 HA -0.14 0.25 0.98 -0.75 4.29 4.63 3ifoB1 GLU 200 HB2 -0.14 0.05 -0.09 -0.04 2.09 1.87 3ifoB1 GLU 200 HB3 -0.10 -0.07 0.00 -0.04 1.99 1.78 3ifoB1 GLU 200 HG2 -0.07 0.03 -0.20 -0.04 2.34 2.06 3ifoB1 GLU 200 HG3 -0.08 0.00 -0.20 -0.04 2.34 2.02 3ifoB1 ALA 201 H -0.10 0.86 0.31 -0.55 8.40 8.92 3ifoB1 ALA 201 HA -0.10 0.40 1.25 -0.75 4.34 5.14 3ifoB1 ALA 201 HB3 -0.12 -0.02 -0.00 -0.04 1.41 1.23 3ifoB1 THR 202 H -0.04 0.65 0.32 -0.55 8.28 8.66 3ifoB1 THR 202 HA -0.01 0.17 0.96 -0.75 4.39 4.76 3ifoB1 THR 202 HB -0.01 0.06 -0.06 -0.04 4.32 4.27 3ifoB1 THR 202 HG23 -0.02 0.00 -0.17 -0.04 1.22 0.99 3ifoB1 HIS 203 H 0.05 0.35 0.16 -0.55 8.41 8.43 3ifoB1 HIS 203 HA -0.07 0.20 0.85 -0.75 4.63 4.86 3ifoB1 HIS 203 HB2 -0.15 0.01 -0.13 -0.04 3.26 2.96 3ifoB1 HIS 203 HB3 -0.05 -0.02 0.05 -0.04 3.20 3.14 3ifoB1 HIS 203 HD2 -0.10 0.40 0.18 -0.04 6.97 7.41 3ifoB1 HIS 203 HE1 0.16 0.32 -0.10 -0.04 7.75 8.09 3ifoB1 LYS 204 H -0.67 0.25 0.11 -0.55 8.42 7.57 3ifoB1 LYS 204 HA -0.13 0.09 0.23 -0.75 4.32 3.76 3ifoB1 LYS 204 HB2 -0.13 0.00 0.10 -0.04 1.87 1.80 3ifoB1 LYS 204 HB3 -0.24 0.01 0.12 -0.04 1.79 1.62 3ifoB1 LYS 204 HG2 -0.37 0.04 0.02 -0.04 1.46 1.11 3ifoB1 LYS 204 HG3 -0.18 0.07 -0.57 -0.04 1.46 0.73 3ifoB1 LYS 204 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.59 3ifoB1 LYS 204 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.54 3ifoB1 LYS 204 HE2 -0.09 -0.01 0.02 -0.04 2.99 2.87 3ifoB1 LYS 204 HE3 -0.11 -0.00 0.05 -0.04 2.99 2.89 3ifoB1 THR 205 H -0.19 0.03 -0.58 -0.55 8.28 6.99 3ifoB1 THR 205 HA 0.00 0.09 0.43 -0.75 4.39 4.16 3ifoB1 THR 205 HB 0.11 -0.01 0.03 -0.04 4.32 4.41 3ifoB1 THR 205 HG23 0.15 -0.02 -0.20 -0.04 1.22 1.11 3ifoB1 SER 206 H -0.01 0.51 -0.35 -0.55 8.46 8.06 3ifoB1 SER 206 HA 0.01 0.02 0.40 -0.75 4.49 4.15 3ifoB1 SER 206 HB2 0.03 0.15 -0.04 -0.04 3.95 4.05 3ifoB1 SER 206 HB3 0.02 0.09 -0.05 -0.04 3.93 3.96 3ifoB1 THR 207 H -0.00 0.13 0.12 -0.55 8.28 7.97 3ifoB1 THR 207 HA -0.01 0.13 0.49 -0.75 4.39 4.25 3ifoB1 THR 207 HB -0.01 0.01 0.09 -0.04 4.32 4.37 3ifoB1 THR 207 HG23 -0.01 0.00 0.02 -0.04 1.22 1.20 3ifoB1 SER 208 H -0.00 -0.02 -0.19 -0.55 8.46 7.70 3ifoB1 SER 208 HA -0.01 0.16 0.75 -0.75 4.49 4.64 3ifoB1 SER 208 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.95 3ifoB1 SER 208 HB3 -0.01 0.09 0.01 -0.04 3.93 3.99 3ifoB1 PRO 209 HA -0.02 0.18 0.51 -0.51 4.44 4.61 3ifoB1 PRO 209 HB2 -0.04 -0.05 -0.15 -0.04 2.28 2.00 3ifoB1 PRO 209 HB3 -0.04 -0.01 -0.22 -0.04 2.02 1.71 3ifoB1 PRO 209 HG2 -0.03 -0.01 -0.02 -0.04 2.03 1.93 3ifoB1 PRO 209 HG3 -0.02 0.05 -0.03 -0.04 2.03 1.98 3ifoB1 PRO 209 HD2 -0.02 0.03 0.18 -0.04 3.68 3.83 3ifoB1 PRO 209 HD3 -0.01 0.38 0.30 -0.04 3.65 4.27 3ifoB1 ILE 210 H -0.04 0.74 0.40 -0.55 8.25 8.80 3ifoB1 ILE 210 HA -0.02 0.12 0.86 -0.75 4.18 4.38 3ifoB1 ILE 210 HB -0.04 -0.07 0.19 -0.04 1.89 1.92 3ifoB1 ILE 210 HG12 -0.00 0.03 0.00 -0.04 1.49 1.48 3ifoB1 ILE 210 HG13 -0.00 0.03 0.09 -0.04 1.21 1.29 3ifoB1 ILE 210 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.81 3ifoB1 ILE 210 HD13 0.00 -0.02 0.03 -0.04 0.88 0.86 3ifoB1 VAL 211 H -0.03 0.22 0.16 -0.55 8.24 8.03 3ifoB1 VAL 211 HA -0.09 0.33 1.02 -0.75 4.13 4.64 3ifoB1 VAL 211 HB -0.04 -0.02 0.05 -0.04 2.12 2.08 3ifoB1 VAL 211 HG13 -0.06 -0.01 -0.23 -0.04 0.97 0.63 3ifoB1 VAL 211 HG23 -0.05 0.03 -0.31 -0.04 0.95 0.58 3ifoB1 LYS 212 H -0.10 0.65 0.34 -0.55 8.42 8.75 3ifoB1 LYS 212 HA -0.03 0.15 0.83 -0.75 4.32 4.52 3ifoB1 LYS 212 HB2 -0.07 -0.05 0.04 -0.04 1.87 1.74 3ifoB1 LYS 212 HB3 -0.03 -0.00 0.04 -0.04 1.79 1.76 3ifoB1 LYS 212 HG2 -0.04 -0.06 -0.47 -0.04 1.46 0.85 3ifoB1 LYS 212 HG3 -0.04 -0.01 -0.32 -0.04 1.46 1.05 3ifoB1 LYS 212 HD2 -0.03 -0.05 0.09 -0.04 1.69 1.66 3ifoB1 LYS 212 HD3 -0.02 0.11 0.22 -0.04 1.68 1.94 3ifoB1 LYS 212 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 3ifoB1 LYS 212 HE3 -0.01 0.31 0.10 -0.04 2.99 3.35 3ifoB1 SER 213 H 0.02 0.27 0.22 -0.55 8.46 8.42 3ifoB1 SER 213 HA -0.01 0.33 1.16 -0.75 4.49 5.21 3ifoB1 SER 213 HB2 -0.00 -0.03 -0.06 -0.04 3.95 3.81 3ifoB1 SER 213 HB3 -0.05 0.01 0.04 -0.04 3.93 3.88 3ifoB1 PHE 214 H -0.23 0.61 0.41 -0.55 8.34 8.59 3ifoB1 PHE 214 HA 0.04 0.07 0.38 -0.75 4.62 4.35 3ifoB1 PHE 214 HB2 0.05 0.01 0.11 -0.04 3.15 3.28 3ifoB1 PHE 214 HB3 0.03 0.11 -0.02 -0.04 3.06 3.13 3ifoB1 PHE 214 HD2 0.10 0.03 -0.48 -0.04 7.28 6.88 3ifoB1 PHE 214 HE2 0.15 0.02 -0.21 -0.04 7.38 7.30 3ifoB1 PHE 214 HZ -0.05 0.01 -0.05 -0.04 7.32 7.19 3ifoB1 ASN 215 H 0.23 0.18 0.14 -0.55 8.53 8.53 3ifoB1 ASN 215 HA 0.08 0.37 1.06 -0.75 4.76 5.52 3ifoB1 ASN 215 HB2 0.10 0.02 0.03 -0.04 2.88 2.99 3ifoB1 ASN 215 HB3 0.06 -0.02 0.01 -0.04 2.79 2.81 3ifoB1 ASN 215 HD21 0.02 0.03 -0.07 -0.04 7.03 6.97 3ifoB1 ASN 215 HD22 0.05 0.04 -0.04 -0.04 7.74 7.74 3ifoB1 ARG 216 H 0.18 0.73 0.35 -0.55 8.46 9.17 3ifoB1 ARG 216 HA 0.33 0.03 0.36 -0.75 4.34 4.30 3ifoB1 ARG 216 HB2 0.06 0.06 0.18 -0.04 1.90 2.16 3ifoB1 ARG 216 HB3 0.04 0.01 0.20 -0.04 1.80 2.01 3ifoB1 ARG 216 HG2 0.03 -0.05 0.00 -0.04 1.67 1.62 3ifoB1 ARG 216 HG3 0.06 -0.06 0.09 -0.04 1.67 1.72 3ifoB1 ARG 216 HD2 -0.15 -0.09 -0.04 -0.04 3.22 2.90 3ifoB1 ARG 216 HD3 -0.91 0.10 -0.02 -0.04 3.22 2.35 3ifoB1 ASN 217 H 0.10 -0.03 -0.62 -0.55 8.53 7.44 3ifoB1 ASN 217 HA 0.05 0.21 0.69 -0.75 4.76 4.97 3ifoB1 ASN 217 HB2 0.04 -0.06 0.05 -0.04 2.88 2.87 3ifoB1 ASN 217 HB3 0.03 0.02 0.18 -0.04 2.79 2.99 3ifoB1 ASN 217 HD21 0.01 0.05 -0.05 -0.04 7.03 7.00 3ifoB1 ASN 217 HD22 0.02 -0.05 -0.02 -0.04 7.74 7.65 3ifoB1 GLU 218 H 0.09 0.26 -0.44 -0.55 8.60 7.97 3ifoB1 GLU 218 HA 0.04 0.14 0.40 -0.75 4.29 4.11 3ifoB1 GLU 218 HB2 0.09 0.04 -0.01 -0.04 2.09 2.17 3ifoB1 GLU 218 HB3 0.05 -0.01 0.07 -0.04 1.99 2.06 3ifoB1 GLU 218 HG2 0.04 0.01 0.06 -0.04 2.34 2.41 3ifoB1 GLU 218 HG3 0.05 0.17 -0.66 -0.04 2.34 1.87