============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. HIS 29 0.900 18.665 -13.539 -0.776 -99.200 -91.000 TRP 35 1.040 9.710 -4.185 11.719 -99.200 -91.000 TRP6 35 1.020 10.699 -3.749 9.630 -99.200 -91.000 TYR 36 0.840 5.459 -10.969 12.255 -99.200 -91.000 HIS 53 0.900 2.649 2.774 7.902 -99.200 -91.000 HIS 55 0.900 5.644 1.996 1.791 -99.200 -91.000 TRP 60 1.040 8.133 3.693 6.844 -99.200 -91.000 TRP6 60 1.020 9.033 5.571 5.713 -99.200 -91.000 PHE 61 1.000 7.144 3.361 15.514 -99.200 -91.000 HIS 71 0.900 8.940 -4.934 25.386 -99.200 -91.000 TYR 72 0.840 7.087 -1.717 18.239 -99.200 -91.000 TYR 73 0.840 8.808 -10.030 18.998 -99.200 -91.000 TYR 81 0.840 18.625 -17.346 5.845 -99.200 -91.000 PHE 91 1.000 8.781 5.779 19.308 -99.200 -91.000 TYR 100 0.840 17.591 19.911 24.835 -99.200 -91.000 PHE 106 1.000 21.682 10.175 18.424 -99.200 -91.000 TYR 122 0.840 20.037 6.353 14.347 -99.200 -91.000 PHE 125 1.000 16.081 4.832 8.032 -99.200 -91.000 PHE 126 1.000 13.139 10.249 9.052 -99.200 -91.000 TRP 138 1.040 21.996 22.255 11.529 -99.200 -91.000 TRP6 138 1.020 22.831 20.390 12.727 -99.200 -91.000 TYR 139 0.840 15.972 25.782 15.828 -99.200 -91.000 HIS 151 0.900 29.883 34.635 13.414 -99.200 -91.000 PHE 152 1.000 27.301 27.982 14.552 -99.200 -91.000 HIS 168 0.900 31.722 27.877 18.663 -99.200 -91.000 TYR 172 0.840 25.617 23.371 19.020 -99.200 -91.000 HIS 175 0.900 14.561 21.578 15.408 -99.200 -91.000 TYR 178 0.840 10.127 11.545 4.663 -99.200 -91.000 TYR 180 0.840 4.982 7.828 4.896 -99.200 -91.000 TYR 185 0.840 3.346 12.849 9.215 -99.200 -91.000 PHE 193 1.000 30.919 21.405 19.747 -99.200 -91.000 TYR 237 0.840 61.314 3.814 14.720 -99.200 -91.000 TRP 238 1.040 67.410 1.877 20.303 -99.200 -91.000 TRP6 238 1.020 69.286 3.307 20.309 -99.200 -91.000 TRP 240 1.040 74.142 -1.534 13.743 -99.200 -91.000 TRP6 240 1.020 74.508 -3.458 12.425 -99.200 -91.000 TYR 256 0.840 59.691 -0.801 21.047 -99.200 -91.000 TYR 257 0.840 60.068 -0.833 29.897 -99.200 -91.000 PHE 283 1.000 76.161 -5.675 16.677 -99.200 -91.000 TYR 284 0.840 83.433 -2.852 18.425 -99.200 -91.000 HIS 286 0.900 77.989 0.696 8.611 -99.200 -91.000 PHE 288 1.000 73.845 -0.956 17.604 -99.200 -91.000 PHE 291 1.000 66.025 6.599 12.769 -99.200 -91.000 HIS 296 0.900 52.101 16.669 13.645 -99.200 -91.000 TYR 302 0.840 76.272 9.217 15.553 -99.200 -91.000 TYR 307 0.840 87.009 -2.940 18.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1itbB1 CYS 6 HA -0.04 0.33 0.22 -0.75 4.58 4.33 1itbB1 CYS 6 HB2 -0.07 0.02 -0.11 -0.04 2.97 2.76 1itbB1 CYS 6 HB3 -0.08 -0.09 -0.30 -0.04 2.97 2.46 1itbB1 LYS 7 H -0.03 0.16 0.14 -0.55 8.42 8.13 1itbB1 LYS 7 HA -0.02 0.17 0.85 -0.75 4.32 4.56 1itbB1 LYS 7 HB2 -0.00 -0.06 0.30 -0.04 1.87 2.07 1itbB1 LYS 7 HB3 -0.00 -0.01 0.21 -0.04 1.79 1.95 1itbB1 LYS 7 HG2 -0.00 0.02 -0.05 -0.04 1.46 1.40 1itbB1 LYS 7 HG3 0.00 0.06 -0.15 -0.04 1.46 1.34 1itbB1 LYS 7 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1itbB1 LYS 7 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 1itbB1 LYS 7 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 1itbB1 LYS 7 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1itbB1 GLU 8 H -0.00 0.18 0.28 -0.55 8.60 8.51 1itbB1 GLU 8 HA -0.01 0.47 0.64 -0.75 4.29 4.64 1itbB1 GLU 8 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 1itbB1 GLU 8 HB3 -0.00 0.17 0.10 -0.04 1.99 2.22 1itbB1 GLU 8 HG2 0.00 -0.12 -0.07 -0.04 2.34 2.11 1itbB1 GLU 8 HG3 0.01 -0.04 -0.09 -0.04 2.34 2.17 1itbB1 ARG 9 H 0.03 0.44 0.30 -0.55 8.46 8.67 1itbB1 ARG 9 HA 0.02 0.05 0.72 -0.75 4.34 4.38 1itbB1 ARG 9 HB2 0.03 -0.02 -0.05 -0.04 1.90 1.82 1itbB1 ARG 9 HB3 0.03 -0.03 0.04 -0.04 1.80 1.79 1itbB1 ARG 9 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.59 1itbB1 ARG 9 HG3 0.01 0.08 -0.65 -0.04 1.67 1.07 1itbB1 ARG 9 HD2 -0.02 -0.02 -0.75 -0.04 3.22 2.39 1itbB1 ARG 9 HD3 -0.00 0.02 -0.14 -0.04 3.22 3.05 1itbB1 GLU 10 H 0.03 0.05 0.13 -0.55 8.60 8.26 1itbB1 GLU 10 HA 0.05 0.28 0.98 -0.75 4.29 4.84 1itbB1 GLU 10 HB2 0.03 -0.08 0.24 -0.04 2.09 2.24 1itbB1 GLU 10 HB3 0.03 0.03 0.10 -0.04 1.99 2.11 1itbB1 GLU 10 HG2 0.03 0.08 -0.07 -0.04 2.34 2.33 1itbB1 GLU 10 HG3 0.03 -0.05 -0.11 -0.04 2.34 2.16 1itbB1 GLU 11 H 0.03 -0.05 0.17 -0.55 8.60 8.20 1itbB1 GLU 11 HA 0.04 -0.12 0.40 -0.75 4.29 3.86 1itbB1 GLU 11 HB2 0.05 0.71 0.69 -0.04 2.09 3.51 1itbB1 GLU 11 HB3 0.05 0.12 0.38 -0.04 1.99 2.49 1itbB1 GLU 11 HG2 0.05 -0.14 -0.03 -0.04 2.34 2.17 1itbB1 GLU 11 HG3 0.06 0.04 0.06 -0.04 2.34 2.46 1itbB1 LYS 12 H 0.03 -0.02 0.17 -0.55 8.42 8.04 1itbB1 LYS 12 HA 0.02 0.19 0.36 -0.75 4.32 4.13 1itbB1 LYS 12 HB2 0.02 0.03 0.08 -0.04 1.87 1.96 1itbB1 LYS 12 HB3 0.02 -0.05 0.11 -0.04 1.79 1.83 1itbB1 LYS 12 HG2 0.02 -0.08 0.10 -0.04 1.46 1.46 1itbB1 LYS 12 HG3 0.02 0.06 -0.19 -0.04 1.46 1.31 1itbB1 LYS 12 HD2 0.02 -0.02 0.03 -0.04 1.69 1.67 1itbB1 LYS 12 HD3 0.02 0.00 -0.00 -0.04 1.68 1.65 1itbB1 LYS 12 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1itbB1 LYS 12 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1itbB1 ILE 13 H 0.03 -0.06 -0.15 -0.55 8.25 7.52 1itbB1 ILE 13 HA 0.01 0.02 0.53 -0.75 4.18 3.99 1itbB1 ILE 13 HB 0.04 -0.08 0.08 -0.04 1.89 1.89 1itbB1 ILE 13 HG12 0.03 0.02 0.03 -0.04 1.49 1.52 1itbB1 ILE 13 HG13 0.06 -0.05 -0.01 -0.04 1.21 1.17 1itbB1 ILE 13 HG23 0.06 -0.01 0.01 -0.04 0.93 0.94 1itbB1 ILE 13 HD13 0.07 0.01 -0.35 -0.04 0.88 0.58 1itbB1 ILE 14 H -0.02 0.10 0.23 -0.55 8.25 8.01 1itbB1 ILE 14 HA -0.05 0.33 0.95 -0.75 4.18 4.66 1itbB1 ILE 14 HB -0.09 -0.00 -0.08 -0.04 1.89 1.67 1itbB1 ILE 14 HG12 -0.07 -0.05 0.12 -0.04 1.49 1.45 1itbB1 ILE 14 HG13 -0.06 -0.04 -0.03 -0.04 1.21 1.04 1itbB1 ILE 14 HG23 -0.03 0.11 -0.02 -0.04 0.93 0.95 1itbB1 ILE 14 HD13 -0.02 -0.03 0.14 -0.04 0.88 0.93 1itbB1 LEU 15 H -0.10 0.28 0.12 -0.55 8.37 8.13 1itbB1 LEU 15 HA -0.13 0.09 0.73 -0.75 4.35 4.28 1itbB1 LEU 15 HB2 -0.11 -0.00 0.04 -0.04 1.64 1.53 1itbB1 LEU 15 HB3 -0.18 0.01 0.16 -0.04 1.64 1.59 1itbB1 LEU 15 HG -0.35 -0.02 -0.39 -0.04 1.64 0.83 1itbB1 LEU 15 HD13 -0.36 -0.01 -0.03 -0.04 0.93 0.49 1itbB1 LEU 15 HD23 -0.48 -0.01 -0.01 -0.04 0.89 0.35 1itbB1 VAL 16 H -0.23 0.21 0.12 -0.55 8.24 7.79 1itbB1 VAL 16 HA -0.33 0.25 0.89 -0.75 4.13 4.18 1itbB1 VAL 16 HB -0.22 0.06 0.17 -0.04 2.12 2.08 1itbB1 VAL 16 HG13 -0.17 -0.04 -0.28 -0.04 0.97 0.44 1itbB1 VAL 16 HG23 -0.15 0.03 -0.09 -0.04 0.95 0.69 1itbB1 SER 17 H -0.60 0.37 0.22 -0.55 8.46 7.90 1itbB1 SER 17 HA -0.22 0.16 0.82 -0.75 4.49 4.49 1itbB1 SER 17 HB2 -0.71 -0.01 -0.01 -0.04 3.95 3.17 1itbB1 SER 17 HB3 -0.22 0.07 0.10 -0.04 3.93 3.84 1itbB1 SER 18 H -0.10 0.18 0.15 -0.55 8.46 8.14 1itbB1 SER 18 HA -0.04 0.01 0.98 -0.75 4.49 4.69 1itbB1 SER 18 HB2 -0.02 0.09 0.05 -0.04 3.95 4.03 1itbB1 SER 18 HB3 -0.04 -0.09 -0.02 -0.04 3.93 3.74 1itbB1 ALA 19 H 0.05 0.51 0.25 -0.55 8.40 8.66 1itbB1 ALA 19 HA 0.13 0.19 0.53 -0.75 4.34 4.44 1itbB1 ALA 19 HB3 0.06 -0.04 -0.07 -0.04 1.41 1.32 1itbB1 ASN 20 H 0.03 0.85 0.41 -0.55 8.53 9.28 1itbB1 ASN 20 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.96 1itbB1 ASN 20 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 1itbB1 ASN 20 HA 0.03 -0.04 0.39 -0.75 4.76 4.39 1itbB1 ASN 20 HB2 0.00 0.09 0.10 -0.04 2.88 3.03 1itbB1 ASN 20 HB3 -0.01 -0.00 0.15 -0.04 2.79 2.89 1itbB1 GLU 21 H 0.04 0.19 -0.10 -0.55 8.60 8.18 1itbB1 GLU 21 HA 0.08 0.11 0.91 -0.75 4.29 4.65 1itbB1 GLU 21 HB2 -0.05 0.22 0.11 -0.04 2.09 2.33 1itbB1 GLU 21 HB3 -0.02 -0.10 -0.25 -0.04 1.99 1.58 1itbB1 GLU 21 HG2 -0.01 -0.05 -0.37 -0.04 2.34 1.87 1itbB1 GLU 21 HG3 -0.02 0.15 -0.07 -0.04 2.34 2.35 1itbB1 ILE 22 H 0.03 0.21 0.19 -0.55 8.25 8.13 1itbB1 ILE 22 HA 0.00 0.12 0.25 -0.75 4.18 3.80 1itbB1 ILE 22 HB 0.06 -0.07 -0.18 -0.04 1.89 1.66 1itbB1 ILE 22 HG12 0.11 0.02 0.12 -0.04 1.49 1.70 1itbB1 ILE 22 HG13 -0.13 0.15 0.09 -0.04 1.21 1.28 1itbB1 ILE 22 HG23 -0.03 -0.02 0.08 -0.04 0.93 0.92 1itbB1 ILE 22 HD13 0.12 -0.03 -0.07 -0.04 0.88 0.86 1itbB1 ASP 23 H 0.16 0.01 0.15 -0.55 8.40 8.18 1itbB1 ASP 23 HA 0.25 0.07 0.48 -0.75 4.63 4.67 1itbB1 ASP 23 HB2 0.05 0.24 -0.24 -0.04 2.71 2.72 1itbB1 ASP 23 HB3 0.01 -0.07 -0.08 -0.04 2.70 2.51 1itbB1 VAL 24 H -0.11 0.23 0.15 -0.55 8.24 7.96 1itbB1 VAL 24 HA -0.50 0.24 0.64 -0.75 4.13 3.76 1itbB1 VAL 24 HB -1.54 0.00 -0.07 -0.04 2.12 0.47 1itbB1 VAL 24 HG13 -1.55 -0.00 -0.23 -0.04 0.97 -0.85 1itbB1 VAL 24 HG23 -1.13 0.00 -0.22 -0.04 0.95 -0.44 1itbB1 ARG 25 H -0.55 0.07 -0.12 -0.55 8.46 7.31 1itbB1 ARG 25 HA -0.18 0.19 0.69 -0.75 4.34 4.28 1itbB1 ARG 25 HB2 -0.01 -0.03 0.13 -0.04 1.90 1.95 1itbB1 ARG 25 HB3 0.08 0.06 0.03 -0.04 1.80 1.92 1itbB1 ARG 25 HG2 -0.11 0.12 -0.72 -0.04 1.67 0.92 1itbB1 ARG 25 HG3 0.07 -0.02 -0.17 -0.04 1.67 1.51 1itbB1 ARG 25 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.08 1itbB1 ARG 25 HD3 -0.08 0.03 0.05 -0.04 3.22 3.19 1itbB1 PRO 26 HA 0.44 0.10 0.70 -0.51 4.44 5.17 1itbB1 PRO 26 HB2 0.18 0.12 0.04 -0.04 2.28 2.58 1itbB1 PRO 26 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.00 1itbB1 PRO 26 HG2 0.19 0.07 -0.12 -0.04 2.03 2.12 1itbB1 PRO 26 HG3 0.35 -0.00 -0.04 -0.04 2.03 2.30 1itbB1 PRO 26 HD2 -0.03 0.15 0.10 -0.04 3.68 3.85 1itbB1 PRO 26 HD3 -0.83 0.04 -0.12 -0.04 3.65 2.69 1itbB1 CYS 27 H 0.37 0.13 0.12 -0.55 8.50 8.58 1itbB1 CYS 27 HA 0.18 0.24 0.62 -0.75 4.58 4.86 1itbB1 CYS 27 HB2 -0.29 -0.06 0.02 -0.04 2.97 2.60 1itbB1 CYS 27 HB3 -0.07 -0.02 -0.14 -0.04 2.97 2.70 1itbB1 PRO 28 HA 0.07 0.06 0.49 -0.51 4.44 4.55 1itbB1 PRO 28 HB2 0.05 -0.03 0.04 -0.04 2.28 2.30 1itbB1 PRO 28 HB3 0.07 0.05 0.07 -0.04 2.02 2.16 1itbB1 PRO 28 HG2 0.04 -0.03 0.12 -0.04 2.03 2.12 1itbB1 PRO 28 HG3 0.06 0.08 0.07 -0.04 2.03 2.20 1itbB1 PRO 28 HD2 0.07 0.06 0.13 -0.04 3.68 3.90 1itbB1 PRO 28 HD3 0.11 0.23 0.14 -0.04 3.65 4.09 1itbB1 LEU 29 H 0.05 0.29 0.18 -0.55 8.37 8.35 1itbB1 LEU 29 HA 0.03 0.08 0.82 -0.75 4.35 4.54 1itbB1 LEU 29 HB2 0.04 -0.01 0.10 -0.04 1.64 1.73 1itbB1 LEU 29 HB3 0.04 0.10 -0.09 -0.04 1.64 1.65 1itbB1 LEU 29 HG 0.03 0.01 0.03 -0.04 1.64 1.67 1itbB1 LEU 29 HD13 -0.00 -0.03 -0.39 -0.04 0.93 0.47 1itbB1 LEU 29 HD23 0.04 0.09 -0.03 -0.04 0.89 0.95 1itbB1 ASN 30 H 0.04 0.14 -0.00 -0.55 8.53 8.16 1itbB1 ASN 30 HD21 0.04 0.02 0.05 -0.04 7.03 7.10 1itbB1 ASN 30 HD22 0.03 -0.00 0.03 -0.04 7.74 7.75 1itbB1 ASN 30 HA 0.02 0.10 0.36 -0.75 4.76 4.48 1itbB1 ASN 30 HB2 0.02 0.03 0.21 -0.04 2.88 3.10 1itbB1 ASN 30 HB3 0.02 0.01 0.06 -0.04 2.79 2.84 1itbB1 PRO 31 HA 0.01 0.17 0.65 -0.51 4.44 4.75 1itbB1 PRO 31 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 1itbB1 PRO 31 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1itbB1 PRO 31 HG2 0.01 -0.03 0.11 -0.04 2.03 2.08 1itbB1 PRO 31 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1itbB1 PRO 31 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 1itbB1 PRO 31 HD3 0.01 0.13 0.10 -0.04 3.65 3.85 1itbB1 ASN 32 H 0.03 0.09 -0.22 -0.55 8.53 7.89 1itbB1 ASN 32 HD21 0.18 -0.03 -0.09 -0.04 7.03 7.04 1itbB1 ASN 32 HD22 0.04 0.00 -0.05 -0.04 7.74 7.69 1itbB1 ASN 32 HA 0.03 0.07 0.66 -0.75 4.76 4.77 1itbB1 ASN 32 HB2 0.04 -0.00 -0.03 -0.04 2.88 2.85 1itbB1 ASN 32 HB3 0.08 0.00 0.08 -0.04 2.79 2.91 1itbB1 GLU 33 H 0.03 0.10 0.06 -0.55 8.60 8.24 1itbB1 GLU 33 HA 0.07 0.19 0.82 -0.75 4.29 4.61 1itbB1 GLU 33 HB2 0.04 0.14 -0.10 -0.04 2.09 2.13 1itbB1 GLU 33 HB3 0.03 -0.16 0.12 -0.04 1.99 1.94 1itbB1 GLU 33 HG2 0.06 0.11 -0.27 -0.04 2.34 2.19 1itbB1 GLU 33 HG3 0.05 0.02 -0.02 -0.04 2.34 2.35 1itbB1 HIS 34 H 0.02 0.06 0.07 -0.55 8.41 8.01 1itbB1 HIS 34 HA 0.04 -0.00 0.36 -0.75 4.63 4.27 1itbB1 HIS 34 HB2 0.08 0.15 -0.22 -0.04 3.26 3.23 1itbB1 HIS 34 HB3 0.05 -0.02 0.01 -0.04 3.20 3.19 1itbB1 HIS 34 HD2 0.04 0.00 -0.03 -0.04 6.97 6.94 1itbB1 HIS 34 HE1 0.04 0.01 -0.04 -0.04 7.75 7.71 1itbB1 LYS 35 H 0.14 0.15 0.05 -0.55 8.42 8.20 1itbB1 LYS 35 HA 0.08 0.18 0.91 -0.75 4.32 4.74 1itbB1 LYS 35 HB2 0.06 0.01 0.21 -0.04 1.87 2.12 1itbB1 LYS 35 HB3 0.06 0.04 0.13 -0.04 1.79 1.98 1itbB1 LYS 35 HG2 0.06 0.07 -0.10 -0.04 1.46 1.45 1itbB1 LYS 35 HG3 0.05 -0.11 -0.07 -0.04 1.46 1.28 1itbB1 LYS 35 HD2 0.04 -0.00 0.03 -0.04 1.69 1.72 1itbB1 LYS 35 HD3 0.05 0.03 0.01 -0.04 1.68 1.72 1itbB1 LYS 35 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1itbB1 LYS 35 HE3 0.03 0.02 -0.00 -0.04 2.99 3.00 1itbB1 GLY 36 H 0.07 0.26 -0.17 -0.55 8.43 8.04 1itbB1 GLY 36 HA2 0.04 0.08 0.36 -0.51 4.01 3.98 1itbB1 GLY 36 HA3 0.04 0.10 0.42 -0.51 4.01 4.06 1itbB1 THR 37 H 0.02 -0.12 0.22 -0.55 8.28 7.85 1itbB1 THR 37 HA -0.04 0.24 0.58 -0.75 4.39 4.43 1itbB1 THR 37 HB -0.06 0.06 -0.24 -0.04 4.32 4.03 1itbB1 THR 37 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.14 1itbB1 ILE 38 H 0.01 -0.33 0.22 -0.55 8.25 7.60 1itbB1 ILE 38 HA -0.12 0.09 0.58 -0.75 4.18 3.97 1itbB1 ILE 38 HB 0.10 0.01 0.02 -0.04 1.89 1.97 1itbB1 ILE 38 HG12 0.09 0.08 0.09 -0.04 1.49 1.70 1itbB1 ILE 38 HG13 0.04 -0.16 0.23 -0.04 1.21 1.29 1itbB1 ILE 38 HG23 -0.04 0.03 0.05 -0.04 0.93 0.93 1itbB1 ILE 38 HD13 0.07 0.02 0.07 -0.04 0.88 1.00 1itbB1 THR 39 H -0.21 0.14 0.25 -0.55 8.28 7.91 1itbB1 THR 39 HA 0.10 0.07 0.65 -0.75 4.39 4.45 1itbB1 THR 39 HB 0.05 0.05 -0.08 -0.04 4.32 4.30 1itbB1 THR 39 HG23 0.06 0.03 -0.13 -0.04 1.22 1.14 1itbB1 TRP 40 H 0.29 0.15 0.10 -0.55 7.97 7.97 1itbB1 TRP 40 HE1 0.12 0.03 -0.14 -0.04 10.20 10.16 1itbB1 TRP 40 HA 0.11 0.25 0.89 -0.75 4.62 5.11 1itbB1 TRP 40 HB2 -0.04 -0.03 0.02 -0.04 3.23 3.14 1itbB1 TRP 40 HB3 -0.04 0.05 -0.03 -0.04 3.23 3.17 1itbB1 TRP 40 HD1 0.16 0.03 0.09 -0.04 7.22 7.47 1itbB1 TRP 40 HE3 0.04 -0.01 -0.17 -0.04 7.59 7.41 1itbB1 TRP 40 HZ2 0.02 0.02 -0.10 -0.04 7.44 7.34 1itbB1 TRP 40 HZ3 0.05 -0.17 -0.63 -0.04 7.13 6.35 1itbB1 TRP 40 HH2 0.01 0.27 0.04 -0.04 7.19 7.46 1itbB1 TYR 41 H 0.39 0.54 0.28 -0.55 8.29 8.95 1itbB1 TYR 41 HA 0.13 0.13 0.70 -0.75 4.56 4.77 1itbB1 TYR 41 HB2 0.27 -0.03 -0.11 -0.04 3.06 3.15 1itbB1 TYR 41 HB3 0.19 -0.05 -0.04 -0.04 2.98 3.03 1itbB1 TYR 41 HD2 0.03 0.10 -0.33 -0.04 7.15 6.91 1itbB1 TYR 41 HE2 -0.01 -0.00 -0.12 -0.04 6.85 6.67 1itbB1 LYS 42 H 0.20 0.15 0.06 -0.55 8.42 8.27 1itbB1 LYS 42 HA -0.15 0.16 0.66 -0.75 4.32 4.23 1itbB1 LYS 42 HB2 0.08 0.03 0.08 -0.04 1.87 2.02 1itbB1 LYS 42 HB3 -0.02 -0.05 0.20 -0.04 1.79 1.88 1itbB1 LYS 42 HG2 -0.09 -0.00 0.05 -0.04 1.46 1.38 1itbB1 LYS 42 HG3 0.01 0.35 0.19 -0.04 1.46 1.97 1itbB1 LYS 42 HD2 0.03 -0.16 0.11 -0.04 1.69 1.63 1itbB1 LYS 42 HD3 -0.01 0.03 0.05 -0.04 1.68 1.71 1itbB1 LYS 42 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.89 1itbB1 LYS 42 HE3 -0.02 0.05 -0.14 -0.04 2.99 2.84 1itbB1 ASP 43 H 0.03 0.06 0.15 -0.55 8.40 8.09 1itbB1 ASP 43 HA 0.17 0.27 0.54 -0.75 4.63 4.86 1itbB1 ASP 43 HB2 0.17 0.03 0.15 -0.04 2.71 3.01 1itbB1 ASP 43 HB3 0.13 -0.02 0.01 -0.04 2.70 2.78 1itbB1 ASP 44 H 0.19 0.13 0.14 -0.55 8.40 8.32 1itbB1 ASP 44 HA 0.22 0.01 0.30 -0.75 4.63 4.40 1itbB1 ASP 44 HB2 0.09 0.03 0.15 -0.04 2.71 2.94 1itbB1 ASP 44 HB3 0.10 -0.04 0.06 -0.04 2.70 2.78 1itbB1 SER 45 H 0.66 0.08 -0.38 -0.55 8.46 8.27 1itbB1 SER 45 HA 0.24 -0.04 0.23 -0.75 4.49 4.16 1itbB1 SER 45 HB2 -0.20 -0.05 -0.08 -0.04 3.95 3.58 1itbB1 SER 45 HB3 -0.03 0.06 0.04 -0.04 3.93 3.95 1itbB1 LYS 46 H 0.24 -0.02 -0.10 -0.55 8.42 7.99 1itbB1 LYS 46 HA 0.09 0.23 0.75 -0.75 4.32 4.64 1itbB1 LYS 46 HB2 0.11 -0.09 0.09 -0.04 1.87 1.94 1itbB1 LYS 46 HB3 0.07 -0.30 0.24 -0.04 1.79 1.77 1itbB1 LYS 46 HG2 0.09 0.24 -0.37 -0.04 1.46 1.38 1itbB1 LYS 46 HG3 0.06 -0.07 -0.04 -0.04 1.46 1.37 1itbB1 LYS 46 HD2 0.05 -0.10 0.05 -0.04 1.69 1.65 1itbB1 LYS 46 HD3 0.05 0.13 0.03 -0.04 1.68 1.86 1itbB1 LYS 46 HE2 0.04 -0.06 -0.01 -0.04 2.99 2.91 1itbB1 LYS 46 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 1itbB1 THR 47 H 0.08 0.08 0.14 -0.55 8.28 8.03 1itbB1 THR 47 HA 0.18 0.27 0.77 -0.75 4.39 4.85 1itbB1 THR 47 HB 0.02 0.09 0.07 -0.04 4.32 4.46 1itbB1 THR 47 HG23 0.05 0.01 -0.03 -0.04 1.22 1.21 1itbB1 PRO 48 HA -0.55 0.48 0.62 -0.51 4.44 4.48 1itbB1 PRO 48 HB2 -0.13 0.06 0.13 -0.04 2.28 2.29 1itbB1 PRO 48 HB3 -0.41 0.04 0.11 -0.04 2.02 1.73 1itbB1 PRO 48 HG2 -0.05 -0.03 0.08 -0.04 2.03 1.99 1itbB1 PRO 48 HG3 -0.02 0.03 0.07 -0.04 2.03 2.08 1itbB1 PRO 48 HD2 0.03 0.03 0.19 -0.04 3.68 3.88 1itbB1 PRO 48 HD3 0.08 0.17 0.17 -0.04 3.65 4.03 1itbB1 VAL 49 H -0.12 0.23 0.24 -0.55 8.24 8.04 1itbB1 VAL 49 HA -0.08 -0.08 0.24 -0.75 4.13 3.45 1itbB1 VAL 49 HB -0.17 0.03 -0.12 -0.04 2.12 1.82 1itbB1 VAL 49 HG13 -0.17 -0.02 -0.22 -0.04 0.97 0.51 1itbB1 VAL 49 HG23 -0.01 0.00 -0.22 -0.04 0.95 0.69 1itbB1 SER 50 H -0.04 -0.07 -0.07 -0.55 8.46 7.73 1itbB1 SER 50 HA -0.03 -0.06 0.38 -0.75 4.49 4.02 1itbB1 SER 50 HB2 0.02 0.28 0.02 -0.04 3.95 4.23 1itbB1 SER 50 HB3 -0.04 -0.27 0.22 -0.04 3.93 3.80 1itbB1 THR 51 H -0.04 -0.09 0.24 -0.55 8.28 7.85 1itbB1 THR 51 HA 0.03 0.34 0.60 -0.75 4.39 4.61 1itbB1 THR 51 HB 0.01 -0.05 0.21 -0.04 4.32 4.45 1itbB1 THR 51 HG23 0.03 0.08 -0.01 -0.04 1.22 1.28 1itbB1 GLU 52 H -0.11 -0.01 0.19 -0.55 8.60 8.12 1itbB1 GLU 52 HA -0.15 0.17 0.89 -0.75 4.29 4.45 1itbB1 GLU 52 HB2 -0.09 0.06 0.07 -0.04 2.09 2.08 1itbB1 GLU 52 HB3 -0.14 -0.03 0.19 -0.04 1.99 1.97 1itbB1 GLU 52 HG2 -0.10 0.07 0.02 -0.04 2.34 2.28 1itbB1 GLU 52 HG3 -0.18 -0.30 -0.07 -0.04 2.34 1.76 1itbB1 GLN 53 H -0.27 0.19 0.15 -0.55 8.47 7.99 1itbB1 GLN 53 HE21 -0.05 -0.01 0.03 -0.04 6.97 6.90 1itbB1 GLN 53 HE22 -0.04 0.02 0.05 -0.04 7.69 7.68 1itbB1 GLN 53 HA -0.80 0.12 0.26 -0.75 4.36 3.18 1itbB1 GLN 53 HB2 -0.34 -0.05 0.09 -0.04 2.15 1.81 1itbB1 GLN 53 HB3 -0.55 0.05 0.02 -0.04 2.02 1.50 1itbB1 GLN 53 HG2 -0.87 0.01 0.03 -0.04 2.40 1.53 1itbB1 GLN 53 HG3 -0.29 0.01 0.10 -0.04 2.39 2.17 1itbB1 ALA 54 H -0.27 -0.11 -0.39 -0.55 8.40 7.09 1itbB1 ALA 54 HA -0.17 0.19 0.58 -0.75 4.34 4.19 1itbB1 ALA 54 HB3 -0.12 -0.03 0.02 -0.04 1.41 1.25 1itbB1 SER 55 H -0.22 0.01 -0.21 -0.55 8.46 7.49 1itbB1 SER 55 HA -0.04 0.00 0.31 -0.75 4.49 4.01 1itbB1 SER 55 HB2 -0.03 -0.06 0.05 -0.04 3.95 3.87 1itbB1 SER 55 HB3 -0.07 -0.08 0.09 -0.04 3.93 3.84 1itbB1 ARG 56 H 0.00 -0.01 0.04 -0.55 8.46 7.94 1itbB1 ARG 56 HA 0.08 0.27 0.71 -0.75 4.34 4.64 1itbB1 ARG 56 HB2 0.00 -0.05 0.12 -0.04 1.90 1.93 1itbB1 ARG 56 HB3 -0.02 -0.12 0.12 -0.04 1.80 1.73 1itbB1 ARG 56 HG2 0.03 0.09 -0.01 -0.04 1.67 1.74 1itbB1 ARG 56 HG3 0.04 0.03 -0.02 -0.04 1.67 1.68 1itbB1 ARG 56 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 1itbB1 ARG 56 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1itbB1 ILE 57 H -0.08 -0.00 0.06 -0.55 8.25 7.68 1itbB1 ILE 57 HA -0.47 0.22 0.64 -0.75 4.18 3.82 1itbB1 ILE 57 HB -0.18 -0.10 0.13 -0.04 1.89 1.70 1itbB1 ILE 57 HG12 -0.46 0.08 0.04 -0.04 1.49 1.10 1itbB1 ILE 57 HG13 -0.13 -0.09 0.05 -0.04 1.21 1.00 1itbB1 ILE 57 HG23 -0.49 0.02 -0.15 -0.04 0.93 0.27 1itbB1 ILE 57 HD13 -0.03 -0.01 0.00 -0.04 0.88 0.80 1itbB1 HIS 58 H -0.46 0.60 0.20 -0.55 8.41 8.22 1itbB1 HIS 58 HA -0.14 0.43 0.44 -0.75 4.63 4.60 1itbB1 HIS 58 HB2 -0.07 -0.11 -0.18 -0.04 3.26 2.86 1itbB1 HIS 58 HB3 -0.10 -0.07 -0.61 -0.04 3.20 2.38 1itbB1 HIS 58 HD2 -0.04 0.02 -0.95 -0.04 6.97 5.95 1itbB1 HIS 58 HE1 0.05 0.04 -0.05 -0.04 7.75 7.75 1itbB1 GLN 59 H 0.11 0.45 0.06 -0.55 8.47 8.55 1itbB1 GLN 59 HE21 -0.09 0.02 0.07 -0.04 6.97 6.92 1itbB1 GLN 59 HE22 -0.02 0.17 -0.42 -0.04 7.69 7.38 1itbB1 GLN 59 HA -0.00 0.24 0.99 -0.75 4.36 4.84 1itbB1 GLN 59 HB2 0.27 -0.06 -0.01 -0.04 2.15 2.31 1itbB1 GLN 59 HB3 0.09 -0.07 -0.08 -0.04 2.02 1.92 1itbB1 GLN 59 HG2 0.08 0.39 0.02 -0.04 2.40 2.84 1itbB1 GLN 59 HG3 0.13 -0.03 0.11 -0.04 2.39 2.55 1itbB1 HIS 60 H 0.35 0.45 0.14 -0.55 8.41 8.80 1itbB1 HIS 60 HA 0.11 0.20 0.67 -0.75 4.63 4.86 1itbB1 HIS 60 HB2 -0.03 0.10 -0.12 -0.04 3.26 3.18 1itbB1 HIS 60 HB3 0.18 0.01 0.11 -0.04 3.20 3.45 1itbB1 HIS 60 HD2 -0.09 0.05 0.04 -0.04 6.97 6.92 1itbB1 HIS 60 HE1 -0.02 0.00 0.02 -0.04 7.75 7.71 1itbB1 LYS 61 H -0.27 0.17 0.09 -0.55 8.42 7.86 1itbB1 LYS 61 HA -0.04 0.08 0.35 -0.75 4.32 3.96 1itbB1 LYS 61 HB2 0.17 0.00 0.18 -0.04 1.87 2.18 1itbB1 LYS 61 HB3 0.07 0.04 0.14 -0.04 1.79 2.00 1itbB1 LYS 61 HG2 -0.12 0.03 0.04 -0.04 1.46 1.38 1itbB1 LYS 61 HG3 -0.75 -0.04 0.08 -0.04 1.46 0.71 1itbB1 LYS 61 HD2 0.16 0.01 0.05 -0.04 1.69 1.87 1itbB1 LYS 61 HD3 0.08 0.01 0.04 -0.04 1.68 1.77 1itbB1 LYS 61 HE2 0.04 0.01 0.02 -0.04 2.99 3.01 1itbB1 LYS 61 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1itbB1 GLU 62 H 0.18 0.54 0.50 -0.55 8.60 9.28 1itbB1 GLU 62 HA 0.44 0.04 0.27 -0.75 4.29 4.29 1itbB1 GLU 62 HB2 0.18 0.15 0.08 -0.04 2.09 2.46 1itbB1 GLU 62 HB3 0.22 -0.05 0.19 -0.04 1.99 2.30 1itbB1 GLU 62 HG2 0.13 0.02 0.05 -0.04 2.34 2.50 1itbB1 GLU 62 HG3 0.12 -0.08 -0.21 -0.04 2.34 2.13 1itbB1 LYS 63 H 0.21 0.12 -0.49 -0.55 8.42 7.71 1itbB1 LYS 63 HA -0.44 0.16 0.63 -0.75 4.32 3.92 1itbB1 LYS 63 HB2 -0.13 -0.07 -0.21 -0.04 1.87 1.41 1itbB1 LYS 63 HB3 -0.83 -0.08 -0.21 -0.04 1.79 0.63 1itbB1 LYS 63 HG2 -0.17 -0.01 -0.11 -0.04 1.46 1.12 1itbB1 LYS 63 HG3 0.06 0.20 -0.65 -0.04 1.46 1.02 1itbB1 LYS 63 HD2 -0.05 -0.05 -0.12 -0.04 1.69 1.43 1itbB1 LYS 63 HD3 -0.63 -0.07 -0.13 -0.04 1.68 0.82 1itbB1 LYS 63 HE2 0.14 -0.01 -0.06 -0.04 2.99 3.01 1itbB1 LYS 63 HE3 0.12 0.11 -0.03 -0.04 2.99 3.15 1itbB1 LEU 64 H -1.15 0.38 -0.04 -0.55 8.37 7.01 1itbB1 LEU 64 HA -0.62 0.26 0.71 -0.75 4.35 3.94 1itbB1 LEU 64 HB2 -2.43 0.00 0.09 -0.04 1.64 -0.74 1itbB1 LEU 64 HB3 -0.55 -0.02 0.25 -0.04 1.64 1.28 1itbB1 LEU 64 HG -0.70 -0.04 -0.07 -0.04 1.64 0.78 1itbB1 LEU 64 HD13 0.35 -0.01 -0.03 -0.04 0.93 1.20 1itbB1 LEU 64 HD23 -0.55 0.04 -0.25 -0.04 0.89 0.08 1itbB1 TRP 65 H 0.13 0.39 0.26 -0.55 7.97 8.21 1itbB1 TRP 65 HE1 0.04 -0.14 -0.09 -0.04 10.20 9.96 1itbB1 TRP 65 HA -0.17 0.24 0.74 -0.75 4.62 4.68 1itbB1 TRP 65 HB2 -0.68 0.11 0.01 -0.04 3.23 2.63 1itbB1 TRP 65 HB3 -0.36 -0.11 0.06 -0.04 3.23 2.78 1itbB1 TRP 65 HD1 -0.27 0.28 0.05 -0.04 7.22 7.24 1itbB1 TRP 65 HE3 -0.38 -0.01 -0.08 -0.04 7.59 7.08 1itbB1 TRP 65 HZ2 0.14 -0.03 -0.03 -0.04 7.44 7.48 1itbB1 TRP 65 HZ3 0.26 0.05 -0.11 -0.04 7.13 7.29 1itbB1 TRP 65 HH2 0.21 0.07 -0.04 -0.04 7.19 7.38 1itbB1 PHE 66 H 0.26 0.22 0.34 -0.55 8.34 8.61 1itbB1 PHE 66 HA -0.09 0.27 1.01 -0.75 4.62 5.05 1itbB1 PHE 66 HB2 0.02 0.06 0.07 -0.04 3.15 3.26 1itbB1 PHE 66 HB3 -0.11 -0.17 0.10 -0.04 3.06 2.84 1itbB1 PHE 66 HD2 -0.18 0.03 -0.07 -0.04 7.28 7.01 1itbB1 PHE 66 HE2 0.01 0.02 -0.09 -0.04 7.38 7.28 1itbB1 PHE 66 HZ 0.50 -0.00 -0.08 -0.04 7.32 7.69 1itbB1 VAL 67 H 0.01 0.02 0.00 -0.55 8.24 7.72 1itbB1 VAL 67 HA -0.35 0.01 0.35 -0.75 4.13 3.38 1itbB1 VAL 67 HB 0.03 0.00 0.07 -0.04 2.12 2.18 1itbB1 VAL 67 HG13 0.07 0.00 -0.02 -0.04 0.97 0.98 1itbB1 VAL 67 HG23 0.12 0.10 -0.03 -0.04 0.95 1.11 1itbB1 PRO 68 HA 0.11 0.29 0.85 -0.51 4.44 5.18 1itbB1 PRO 68 HB2 0.07 -0.07 -0.09 -0.04 2.28 2.16 1itbB1 PRO 68 HB3 0.15 0.06 0.02 -0.04 2.02 2.20 1itbB1 PRO 68 HG2 0.12 -0.02 -0.02 -0.04 2.03 2.07 1itbB1 PRO 68 HG3 0.30 0.06 -0.18 -0.04 2.03 2.17 1itbB1 PRO 68 HD2 0.05 0.00 0.16 -0.04 3.68 3.85 1itbB1 PRO 68 HD3 0.06 0.09 0.16 -0.04 3.65 3.92 1itbB1 ALA 69 H 0.07 0.68 -0.05 -0.55 8.40 8.55 1itbB1 ALA 69 HA -0.06 -0.10 0.39 -0.75 4.34 3.82 1itbB1 ALA 69 HB3 -0.14 0.07 -0.11 -0.04 1.41 1.19 1itbB1 LYS 70 H -0.21 0.08 0.11 -0.55 8.42 7.85 1itbB1 LYS 70 HA -0.04 0.28 0.92 -0.75 4.32 4.72 1itbB1 LYS 70 HB2 -0.06 -0.03 0.02 -0.04 1.87 1.76 1itbB1 LYS 70 HB3 -0.03 -0.17 0.14 -0.04 1.79 1.68 1itbB1 LYS 70 HG2 -0.01 0.08 -0.05 -0.04 1.46 1.44 1itbB1 LYS 70 HG3 -0.02 0.04 -0.25 -0.04 1.46 1.19 1itbB1 LYS 70 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 1itbB1 LYS 70 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1itbB1 LYS 70 HE2 0.00 0.03 -0.03 -0.04 2.99 2.94 1itbB1 LYS 70 HE3 0.00 0.04 -0.06 -0.04 2.99 2.93 1itbB1 VAL 71 H -0.01 0.20 0.13 -0.55 8.24 8.00 1itbB1 VAL 71 HA 0.07 0.19 0.42 -0.75 4.13 4.06 1itbB1 VAL 71 HB 0.01 -0.04 0.09 -0.04 2.12 2.13 1itbB1 VAL 71 HG13 0.02 0.06 -0.02 -0.04 0.97 0.99 1itbB1 VAL 71 HG23 0.02 0.02 -0.08 -0.04 0.95 0.88 1itbB1 GLU 72 H -0.02 0.04 -0.12 -0.55 8.60 7.96 1itbB1 GLU 72 HA 0.01 0.16 0.39 -0.75 4.29 4.09 1itbB1 GLU 72 HB2 -0.01 -0.02 -0.05 -0.04 2.09 1.97 1itbB1 GLU 72 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 1itbB1 GLU 72 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 1itbB1 GLU 72 HG3 0.00 -0.01 0.02 -0.04 2.34 2.30 1itbB1 ASP 73 H -0.09 0.11 -0.69 -0.55 8.40 7.18 1itbB1 ASP 73 HA 0.11 0.09 0.45 -0.75 4.63 4.52 1itbB1 ASP 73 HB2 -0.70 0.17 -0.01 -0.04 2.71 2.12 1itbB1 ASP 73 HB3 0.20 0.02 0.03 -0.04 2.70 2.91 1itbB1 SER 74 H 0.04 0.24 -0.39 -0.55 8.46 7.81 1itbB1 SER 74 HA 0.19 -0.05 0.17 -0.75 4.49 4.05 1itbB1 SER 74 HB2 0.15 -0.33 0.31 -0.04 3.95 4.03 1itbB1 SER 74 HB3 0.04 0.27 0.31 -0.04 3.93 4.51 1itbB1 GLY 75 H -0.14 0.22 0.42 -0.55 8.43 8.38 1itbB1 GLY 75 HA2 -0.41 0.09 0.71 -0.51 4.01 3.89 1itbB1 GLY 75 HA3 -0.13 0.03 0.27 -0.51 4.01 3.66 1itbB1 HIS 76 H -0.95 0.14 0.21 -0.55 8.41 7.26 1itbB1 HIS 76 HA -0.09 -0.09 0.64 -0.75 4.63 4.34 1itbB1 HIS 76 HB2 -0.10 -0.01 0.11 -0.04 3.26 3.22 1itbB1 HIS 76 HB3 -0.06 0.08 0.13 -0.04 3.20 3.31 1itbB1 HIS 76 HD2 -0.01 0.07 0.04 -0.04 6.97 7.02 1itbB1 HIS 76 HE1 0.04 0.02 0.08 -0.04 7.75 7.84 1itbB1 TYR 77 H 0.03 -0.16 0.40 -0.55 8.29 8.02 1itbB1 TYR 77 HA -0.09 0.24 0.74 -0.75 4.56 4.70 1itbB1 TYR 77 HB2 0.20 -0.06 0.11 -0.04 3.06 3.27 1itbB1 TYR 77 HB3 0.27 0.11 0.25 -0.04 2.98 3.57 1itbB1 TYR 77 HD2 0.13 0.18 -0.48 -0.04 7.15 6.93 1itbB1 TYR 77 HE2 0.31 -0.02 -0.10 -0.04 6.85 7.00 1itbB1 TYR 78 H 0.39 0.37 0.27 -0.55 8.29 8.77 1itbB1 TYR 78 HA 0.14 0.42 1.07 -0.75 4.56 5.44 1itbB1 TYR 78 HB2 0.19 -0.11 -0.12 -0.04 3.06 2.98 1itbB1 TYR 78 HB3 0.05 0.06 -0.01 -0.04 2.98 3.04 1itbB1 TYR 78 HD2 0.13 0.06 -0.15 -0.04 7.15 7.15 1itbB1 TYR 78 HE2 0.08 -0.25 -0.04 -0.04 6.85 6.59 1itbB1 CYS 79 H 0.11 0.58 0.26 -0.55 8.50 8.90 1itbB1 CYS 79 HA -0.32 0.29 0.75 -0.75 4.58 4.54 1itbB1 CYS 79 HB2 -1.29 -0.05 -0.02 -0.04 2.97 1.57 1itbB1 CYS 79 HB3 -0.63 0.05 -0.30 -0.04 2.97 2.04 1itbB1 VAL 80 H -0.12 0.51 0.29 -0.55 8.24 8.37 1itbB1 VAL 80 HA -0.11 0.01 1.21 -0.75 4.13 4.49 1itbB1 VAL 80 HB -0.14 0.03 -0.09 -0.04 2.12 1.88 1itbB1 VAL 80 HG13 0.02 0.06 -0.00 -0.04 0.97 1.01 1itbB1 VAL 80 HG23 -0.13 -0.07 -0.10 -0.04 0.95 0.61 1itbB1 VAL 81 H -0.13 0.07 0.19 -0.55 8.24 7.82 1itbB1 VAL 81 HA -0.15 0.22 0.78 -0.75 4.13 4.23 1itbB1 VAL 81 HB -0.14 -0.02 0.11 -0.04 2.12 2.04 1itbB1 VAL 81 HG13 -0.22 0.00 -0.10 -0.04 0.97 0.62 1itbB1 VAL 81 HG23 -0.09 0.00 -0.18 -0.04 0.95 0.64 1itbB1 ARG 82 H -0.21 0.29 -0.17 -0.55 8.46 7.82 1itbB1 ARG 82 HA -0.46 -0.04 0.11 -0.75 4.34 3.20 1itbB1 ARG 82 HB2 -0.16 0.01 -0.35 -0.04 1.90 1.36 1itbB1 ARG 82 HB3 -0.12 0.09 -0.02 -0.04 1.80 1.71 1itbB1 ARG 82 HG2 -0.09 -0.02 -0.29 -0.04 1.67 1.22 1itbB1 ARG 82 HG3 -0.11 0.07 -0.20 -0.04 1.67 1.39 1itbB1 ARG 82 HD2 -0.06 0.02 -0.08 -0.04 3.22 3.07 1itbB1 ARG 82 HD3 -0.06 0.08 -0.02 -0.04 3.22 3.17 1itbB1 ASN 83 H -0.50 0.08 -0.00 -0.55 8.53 7.56 1itbB1 ASN 83 HD21 0.02 0.00 -0.23 -0.04 7.03 6.79 1itbB1 ASN 83 HD22 -0.14 0.11 -0.16 -0.04 7.74 7.51 1itbB1 ASN 83 HA -0.10 0.30 0.68 -0.75 4.76 4.88 1itbB1 ASN 83 HB2 0.08 -0.12 0.08 -0.04 2.88 2.87 1itbB1 ASN 83 HB3 -0.21 0.06 -0.04 -0.04 2.79 2.56 1itbB1 SER 84 H 0.13 -0.16 0.04 -0.55 8.46 7.93 1itbB1 SER 84 HA 0.02 0.28 0.84 -0.75 4.49 4.88 1itbB1 SER 84 HB2 0.17 -0.13 0.12 -0.04 3.95 4.07 1itbB1 SER 84 HB3 0.05 0.06 0.02 -0.04 3.93 4.03 1itbB1 SER 85 H 0.23 -0.23 0.12 -0.55 8.46 8.03 1itbB1 SER 85 HA 0.01 0.19 0.45 -0.75 4.49 4.38 1itbB1 SER 85 HB2 0.04 0.05 0.03 -0.04 3.95 4.02 1itbB1 SER 85 HB3 0.03 0.23 -0.07 -0.04 3.93 4.08 1itbB1 TYR 86 H 0.52 -0.11 0.15 -0.55 8.29 8.29 1itbB1 TYR 86 HA -0.02 0.18 0.41 -0.75 4.56 4.38 1itbB1 TYR 86 HB2 -0.01 0.09 0.13 -0.04 3.06 3.22 1itbB1 TYR 86 HB3 -0.01 0.02 0.13 -0.04 2.98 3.07 1itbB1 TYR 86 HD2 -0.01 -0.07 0.12 -0.04 7.15 7.15 1itbB1 TYR 86 HE2 -0.02 0.01 0.02 -0.04 6.85 6.82 1itbB1 CYS 87 H -0.03 0.66 0.51 -0.55 8.50 9.09 1itbB1 CYS 87 HA -0.16 0.38 0.72 -0.75 4.58 4.76 1itbB1 CYS 87 HB2 -0.11 -0.04 0.04 -0.04 2.97 2.82 1itbB1 CYS 87 HB3 -0.07 0.17 0.22 -0.04 2.97 3.24 1itbB1 LEU 88 H -0.10 0.05 0.31 -0.55 8.37 8.09 1itbB1 LEU 88 HA -0.04 -0.16 0.45 -0.75 4.35 3.84 1itbB1 LEU 88 HB2 -0.01 0.02 -0.07 -0.04 1.64 1.53 1itbB1 LEU 88 HB3 -0.01 0.02 -0.05 -0.04 1.64 1.56 1itbB1 LEU 88 HG 0.01 0.01 0.03 -0.04 1.64 1.65 1itbB1 LEU 88 HD13 0.05 -0.03 -0.49 -0.04 0.93 0.42 1itbB1 LEU 88 HD23 0.03 0.03 0.02 -0.04 0.89 0.93 1itbB1 ARG 89 H -0.09 -0.14 0.20 -0.55 8.46 7.88 1itbB1 ARG 89 HA -0.08 0.01 0.69 -0.75 4.34 4.21 1itbB1 ARG 89 HB2 -0.14 0.04 -0.07 -0.04 1.90 1.69 1itbB1 ARG 89 HB3 -0.17 -0.05 0.01 -0.04 1.80 1.54 1itbB1 ARG 89 HG2 -0.15 -0.03 -0.26 -0.04 1.67 1.19 1itbB1 ARG 89 HG3 -0.09 0.21 -0.42 -0.04 1.67 1.32 1itbB1 ARG 89 HD2 -0.32 -0.02 -0.06 -0.04 3.22 2.78 1itbB1 ARG 89 HD3 -0.32 -0.02 -0.09 -0.04 3.22 2.74 1itbB1 ILE 90 H -0.04 0.18 0.26 -0.55 8.25 8.10 1itbB1 ILE 90 HA 0.04 0.04 0.48 -0.75 4.18 3.98 1itbB1 ILE 90 HB -0.04 -0.08 0.11 -0.04 1.89 1.84 1itbB1 ILE 90 HG12 -0.01 -0.10 -0.04 -0.04 1.49 1.31 1itbB1 ILE 90 HG13 -0.02 -0.02 -0.05 -0.04 1.21 1.08 1itbB1 ILE 90 HG23 0.05 0.02 -0.30 -0.04 0.93 0.66 1itbB1 ILE 90 HD13 0.03 0.00 -0.05 -0.04 0.88 0.82 1itbB1 LYS 91 H 0.10 0.33 0.33 -0.55 8.42 8.62 1itbB1 LYS 91 HA 0.19 0.08 0.80 -0.75 4.32 4.64 1itbB1 LYS 91 HB2 0.18 -0.05 0.21 -0.04 1.87 2.17 1itbB1 LYS 91 HB3 0.09 0.18 0.37 -0.04 1.79 2.38 1itbB1 LYS 91 HG2 0.05 0.08 -0.30 -0.04 1.46 1.25 1itbB1 LYS 91 HG3 0.05 -0.11 0.03 -0.04 1.46 1.39 1itbB1 LYS 91 HD2 0.06 -0.05 0.01 -0.04 1.69 1.67 1itbB1 LYS 91 HD3 0.05 0.00 -0.08 -0.04 1.68 1.62 1itbB1 LYS 91 HE2 0.05 0.12 -0.16 -0.04 2.99 2.96 1itbB1 LYS 91 HE3 0.03 -0.08 -0.05 -0.04 2.99 2.85 1itbB1 ILE 92 H 0.05 0.47 0.32 -0.55 8.25 8.54 1itbB1 ILE 92 HA 0.08 0.30 1.07 -0.75 4.18 4.88 1itbB1 ILE 92 HB 0.15 -0.20 0.13 -0.04 1.89 1.93 1itbB1 ILE 92 HG12 0.18 0.06 -0.17 -0.04 1.49 1.52 1itbB1 ILE 92 HG13 0.20 0.02 -0.40 -0.04 1.21 0.99 1itbB1 ILE 92 HG23 0.06 0.00 -0.20 -0.04 0.93 0.75 1itbB1 ILE 92 HD13 0.57 -0.02 -0.19 -0.04 0.88 1.20 1itbB1 SER 93 H -0.02 -0.20 0.26 -0.55 8.46 7.96 1itbB1 SER 93 HA -0.08 -0.09 0.31 -0.75 4.49 3.89 1itbB1 SER 93 HB2 0.01 0.44 0.46 -0.04 3.95 4.81 1itbB1 SER 93 HB3 0.00 -0.04 0.04 -0.04 3.93 3.90 1itbB1 ALA 94 H -0.26 0.33 0.13 -0.55 8.40 8.06 1itbB1 ALA 94 HA -0.21 0.25 0.86 -0.75 4.34 4.48 1itbB1 ALA 94 HB3 -0.29 0.01 0.04 -0.04 1.41 1.13 1itbB1 LYS 95 H -0.42 0.43 0.19 -0.55 8.42 8.07 1itbB1 LYS 95 HA -0.08 0.04 0.57 -0.75 4.32 4.09 1itbB1 LYS 95 HB2 -0.12 0.09 -0.12 -0.04 1.87 1.68 1itbB1 LYS 95 HB3 -0.18 -0.00 -0.07 -0.04 1.79 1.50 1itbB1 LYS 95 HG2 -0.11 -0.04 -0.39 -0.04 1.46 0.88 1itbB1 LYS 95 HG3 -0.05 0.00 0.04 -0.04 1.46 1.41 1itbB1 LYS 95 HD2 -0.06 0.02 -0.04 -0.04 1.69 1.57 1itbB1 LYS 95 HD3 -0.08 -0.00 -0.09 -0.04 1.68 1.47 1itbB1 LYS 95 HE2 -0.05 -0.06 -0.12 -0.04 2.99 2.71 1itbB1 LYS 95 HE3 -0.03 0.06 -0.05 -0.04 2.99 2.93 1itbB1 PHE 96 H 0.12 0.18 0.15 -0.55 8.34 8.24 1itbB1 PHE 96 HA -0.14 0.51 0.89 -0.75 4.62 5.13 1itbB1 PHE 96 HB2 -0.09 -0.06 0.06 -0.04 3.15 3.01 1itbB1 PHE 96 HB3 -0.10 -0.02 -0.26 -0.04 3.06 2.63 1itbB1 PHE 96 HD2 -0.19 0.00 -0.37 -0.04 7.28 6.68 1itbB1 PHE 96 HE2 -0.49 0.05 -0.23 -0.04 7.38 6.67 1itbB1 PHE 96 HZ -1.75 0.03 -0.16 -0.04 7.32 5.40 1itbB1 VAL 97 H -0.03 0.49 0.25 -0.55 8.24 8.39 1itbB1 VAL 97 HA 0.00 0.22 1.03 -0.75 4.13 4.63 1itbB1 VAL 97 HB -0.03 0.03 0.02 -0.04 2.12 2.10 1itbB1 VAL 97 HG13 -0.05 -0.00 -0.19 -0.04 0.97 0.68 1itbB1 VAL 97 HG23 -0.07 0.02 -0.21 -0.04 0.95 0.64 1itbB1 GLU 98 H -0.01 0.16 0.13 -0.55 8.60 8.34 1itbB1 GLU 98 HA -0.01 0.19 0.74 -0.75 4.29 4.45 1itbB1 GLU 98 HB2 -0.01 -0.06 0.04 -0.04 2.09 2.01 1itbB1 GLU 98 HB3 -0.02 0.06 -0.08 -0.04 1.99 1.92 1itbB1 GLU 98 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1itbB1 GLU 98 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 1itbB1 ASN 99 H -0.03 0.16 0.06 -0.55 8.53 8.17 1itbB1 ASN 99 HD21 -0.05 0.06 -0.16 -0.04 7.03 6.84 1itbB1 ASN 99 HD22 -0.06 0.07 -0.06 -0.04 7.74 7.66 1itbB1 ASN 99 HA -0.04 -0.12 0.03 -0.75 4.76 3.88 1itbB1 ASN 99 HB2 -0.05 -0.02 0.02 -0.04 2.88 2.79 1itbB1 ASN 99 HB3 -0.09 0.22 -0.20 -0.04 2.79 2.68 1itbB1 GLU 100 H -0.09 0.22 0.07 -0.55 8.60 8.25 1itbB1 GLU 100 HA -0.05 0.08 0.44 -0.75 4.29 4.00 1itbB1 GLU 100 HB2 -0.14 0.03 0.20 -0.04 2.09 2.14 1itbB1 GLU 100 HB3 -0.07 0.06 0.16 -0.04 1.99 2.10 1itbB1 GLU 100 HG2 -0.03 0.05 0.12 -0.04 2.34 2.43 1itbB1 GLU 100 HG3 -0.04 -0.01 0.19 -0.04 2.34 2.45 1itbB1 PRO 101 HA -0.05 0.03 0.50 -0.51 4.44 4.41 1itbB1 PRO 101 HB2 -0.04 0.04 0.02 -0.04 2.28 2.26 1itbB1 PRO 101 HB3 -0.03 0.03 0.14 -0.04 2.02 2.11 1itbB1 PRO 101 HG2 -0.04 0.01 0.14 -0.04 2.03 2.09 1itbB1 PRO 101 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 1itbB1 PRO 101 HD2 -0.05 0.03 0.26 -0.04 3.68 3.88 1itbB1 PRO 101 HD3 -0.04 0.14 0.19 -0.04 3.65 3.91 1itbB1 ASN 102 H -0.06 0.15 0.18 -0.55 8.53 8.26 1itbB1 ASN 102 HD21 -0.03 -0.03 -0.09 -0.04 7.03 6.85 1itbB1 ASN 102 HD22 -0.03 0.09 -0.19 -0.04 7.74 7.56 1itbB1 ASN 102 HA -0.06 0.01 0.37 -0.75 4.76 4.33 1itbB1 ASN 102 HB2 -0.06 0.27 0.13 -0.04 2.88 3.18 1itbB1 ASN 102 HB3 -0.05 -0.02 0.07 -0.04 2.79 2.74 1itbB1 LEU 103 H -0.15 0.27 -0.92 -0.55 8.37 7.03 1itbB1 LEU 103 HA -0.24 0.12 0.63 -0.75 4.35 4.11 1itbB1 LEU 103 HB2 -0.38 0.12 0.02 -0.04 1.64 1.36 1itbB1 LEU 103 HB3 -1.04 -0.16 0.08 -0.04 1.64 0.48 1itbB1 LEU 103 HG -0.19 0.16 -0.11 -0.04 1.64 1.46 1itbB1 LEU 103 HD13 -0.30 -0.03 -0.03 -0.04 0.93 0.52 1itbB1 LEU 103 HD23 -0.21 0.01 -0.08 -0.04 0.89 0.57 1itbB1 CYS 104 H -0.29 0.12 0.03 -0.55 8.50 7.81 1itbB1 CYS 104 HA -0.07 0.21 0.67 -0.75 4.58 4.63 1itbB1 CYS 104 HB2 -0.02 0.03 0.11 -0.04 2.97 3.05 1itbB1 CYS 104 HB3 -0.06 0.08 -0.02 -0.04 2.97 2.93 1itbB1 TYR 105 H -0.35 0.20 -0.34 -0.55 8.29 7.26 1itbB1 TYR 105 HA -0.03 0.16 0.34 -0.75 4.56 4.28 1itbB1 TYR 105 HB2 -0.00 0.01 -0.06 -0.04 3.06 2.97 1itbB1 TYR 105 HB3 0.01 0.23 -0.22 -0.04 2.98 2.96 1itbB1 TYR 105 HD2 0.01 0.01 -0.53 -0.04 7.15 6.60 1itbB1 TYR 105 HE2 0.02 -0.01 -0.12 -0.04 6.85 6.70 1itbB1 ASN 106 H 0.16 0.33 0.05 -0.55 8.53 8.51 1itbB1 ASN 106 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.97 1itbB1 ASN 106 HD22 -0.02 0.49 0.03 -0.04 7.74 8.19 1itbB1 ASN 106 HA 0.02 0.11 0.83 -0.75 4.76 4.97 1itbB1 ASN 106 HB2 -0.01 0.18 -0.19 -0.04 2.88 2.82 1itbB1 ASN 106 HB3 -0.00 0.03 -0.03 -0.04 2.79 2.75 1itbB1 ALA 107 H 0.09 0.23 0.12 -0.55 8.40 8.29 1itbB1 ALA 107 HA 0.09 0.10 0.42 -0.75 4.34 4.20 1itbB1 ALA 107 HB3 0.07 0.04 0.08 -0.04 1.41 1.55 1itbB1 GLN 108 H -0.00 0.01 -0.34 -0.55 8.47 7.59 1itbB1 GLN 108 HE21 -0.02 0.03 0.01 -0.04 6.97 6.95 1itbB1 GLN 108 HE22 -0.02 -0.06 0.02 -0.04 7.69 7.59 1itbB1 GLN 108 HA -0.05 0.10 0.38 -0.75 4.36 4.03 1itbB1 GLN 108 HB2 -0.05 -0.03 -0.04 -0.04 2.15 1.98 1itbB1 GLN 108 HB3 -0.07 0.08 0.03 -0.04 2.02 2.02 1itbB1 GLN 108 HG2 -0.03 0.05 0.02 -0.04 2.40 2.40 1itbB1 GLN 108 HG3 -0.02 -0.12 0.02 -0.04 2.39 2.23 1itbB1 ALA 109 H -0.06 0.18 -0.70 -0.55 8.40 7.27 1itbB1 ALA 109 HA -0.27 0.27 0.92 -0.75 4.34 4.51 1itbB1 ALA 109 HB3 -0.13 -0.00 -0.00 -0.04 1.41 1.23 1itbB1 ILE 110 H -0.12 0.31 -0.15 -0.55 8.25 7.74 1itbB1 ILE 110 HA -0.10 0.18 0.46 -0.75 4.18 3.97 1itbB1 ILE 110 HB -0.00 -0.10 -0.08 -0.04 1.89 1.67 1itbB1 ILE 110 HG12 -0.05 0.38 0.15 -0.04 1.49 1.93 1itbB1 ILE 110 HG13 -0.06 -0.01 -0.16 -0.04 1.21 0.94 1itbB1 ILE 110 HG23 -0.06 -0.04 -0.07 -0.04 0.93 0.72 1itbB1 ILE 110 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.76 1itbB1 PHE 111 H 0.14 0.44 0.42 -0.55 8.34 8.79 1itbB1 PHE 111 HA 0.03 0.13 0.82 -0.75 4.62 4.86 1itbB1 PHE 111 HB2 0.06 -0.00 0.25 -0.04 3.15 3.42 1itbB1 PHE 111 HB3 0.06 0.00 0.07 -0.04 3.06 3.15 1itbB1 PHE 111 HD2 0.06 0.02 0.10 -0.04 7.28 7.42 1itbB1 PHE 111 HE2 0.09 -0.03 0.04 -0.04 7.38 7.45 1itbB1 PHE 111 HZ -0.12 -0.03 -0.00 -0.04 7.32 7.13 1itbB1 LYS 112 H 0.13 0.18 0.10 -0.55 8.42 8.27 1itbB1 LYS 112 HA 0.11 0.13 0.82 -0.75 4.32 4.62 1itbB1 LYS 112 HB2 0.07 -0.01 0.19 -0.04 1.87 2.08 1itbB1 LYS 112 HB3 0.07 0.02 0.03 -0.04 1.79 1.86 1itbB1 LYS 112 HG2 0.05 0.01 0.03 -0.04 1.46 1.50 1itbB1 LYS 112 HG3 0.04 0.01 -0.00 -0.04 1.46 1.47 1itbB1 LYS 112 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 1itbB1 LYS 112 HD3 0.04 0.00 -0.01 -0.04 1.68 1.66 1itbB1 LYS 112 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1itbB1 LYS 112 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1itbB1 GLN 113 H 0.14 0.60 0.37 -0.55 8.47 9.03 1itbB1 GLN 113 HE21 -0.02 0.46 0.14 -0.04 6.97 7.51 1itbB1 GLN 113 HE22 0.00 -0.05 -0.03 -0.04 7.69 7.57 1itbB1 GLN 113 HA 0.08 0.12 0.84 -0.75 4.36 4.65 1itbB1 GLN 113 HB2 0.07 -0.03 0.05 -0.04 2.15 2.20 1itbB1 GLN 113 HB3 0.03 0.03 0.05 -0.04 2.02 2.09 1itbB1 GLN 113 HG2 0.05 0.05 0.03 -0.04 2.40 2.49 1itbB1 GLN 113 HG3 0.11 -0.01 -0.55 -0.04 2.39 1.90 1itbB1 LYS 114 H 0.08 0.17 0.18 -0.55 8.42 8.29 1itbB1 LYS 114 HA 0.22 0.26 1.03 -0.75 4.32 5.08 1itbB1 LYS 114 HB2 0.05 -0.05 0.00 -0.04 1.87 1.84 1itbB1 LYS 114 HB3 0.04 0.11 0.04 -0.04 1.79 1.94 1itbB1 LYS 114 HG2 0.05 0.01 -0.18 -0.04 1.46 1.30 1itbB1 LYS 114 HG3 0.06 -0.07 -0.20 -0.04 1.46 1.20 1itbB1 LYS 114 HD2 0.03 -0.01 -0.06 -0.04 1.69 1.60 1itbB1 LYS 114 HD3 0.02 0.00 -0.10 -0.04 1.68 1.56 1itbB1 LYS 114 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.89 1itbB1 LYS 114 HE3 0.04 0.02 -0.08 -0.04 2.99 2.93 1itbB1 LEU 115 H 0.20 0.41 0.19 -0.55 8.37 8.62 1itbB1 LEU 115 HA 0.08 0.17 0.66 -0.75 4.35 4.50 1itbB1 LEU 115 HB2 0.48 -0.07 -0.10 -0.04 1.64 1.91 1itbB1 LEU 115 HB3 0.09 0.13 -0.12 -0.04 1.64 1.69 1itbB1 LEU 115 HG -0.06 -0.00 -0.43 -0.04 1.64 1.11 1itbB1 LEU 115 HD13 -0.25 -0.01 -0.25 -0.04 0.93 0.37 1itbB1 LEU 115 HD23 -0.05 0.07 0.08 -0.04 0.89 0.95 1itbB1 PRO 116 HA 0.01 0.15 0.39 -0.51 4.44 4.48 1itbB1 PRO 116 HB2 0.00 0.04 -0.09 -0.04 2.28 2.19 1itbB1 PRO 116 HB3 0.01 0.02 -0.03 -0.04 2.02 1.97 1itbB1 PRO 116 HG2 0.00 0.07 0.03 -0.04 2.03 2.09 1itbB1 PRO 116 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 1itbB1 PRO 116 HD2 0.02 0.11 0.17 -0.04 3.68 3.93 1itbB1 PRO 116 HD3 0.02 0.12 0.11 -0.04 3.65 3.86 1itbB1 VAL 117 H 0.00 0.58 0.17 -0.55 8.24 8.44 1itbB1 VAL 117 HA 0.02 0.10 0.22 -0.75 4.13 3.71 1itbB1 VAL 117 HB 0.00 -0.12 0.05 -0.04 2.12 2.01 1itbB1 VAL 117 HG13 0.02 -0.00 0.10 -0.04 0.97 1.05 1itbB1 VAL 117 HG23 -0.01 0.12 -0.07 -0.04 0.95 0.96 1itbB1 ALA 118 H 0.01 0.64 0.20 -0.55 8.40 8.69 1itbB1 ALA 118 HA -0.01 0.04 0.26 -0.75 4.34 3.87 1itbB1 ALA 118 HB3 -0.01 0.02 0.01 -0.04 1.41 1.38 1itbB1 GLY 119 H -0.03 0.26 -0.37 -0.55 8.43 7.75 1itbB1 GLY 119 HA2 -0.04 0.09 0.80 -0.51 4.01 4.35 1itbB1 GLY 119 HA3 -0.03 0.11 0.19 -0.51 4.01 3.77 1itbB1 ASP 120 H -0.06 0.15 0.16 -0.55 8.40 8.11 1itbB1 ASP 120 HA -0.11 0.11 0.63 -0.75 4.63 4.50 1itbB1 ASP 120 HB2 -0.06 -0.00 0.17 -0.04 2.71 2.77 1itbB1 ASP 120 HB3 -0.08 0.08 -0.05 -0.04 2.70 2.60 1itbB1 GLY 121 H -0.14 0.50 0.36 -0.55 8.43 8.60 1itbB1 GLY 121 HA2 -0.08 0.21 0.96 -0.51 4.01 4.58 1itbB1 GLY 121 HA3 -0.09 0.03 0.29 -0.51 4.01 3.72 1itbB1 GLY 122 H -0.12 0.21 0.14 -0.55 8.43 8.11 1itbB1 GLY 122 HA2 -0.22 0.39 1.13 -0.51 4.01 4.79 1itbB1 GLY 122 HA3 -0.14 -0.02 0.20 -0.51 4.01 3.53 1itbB1 LEU 123 H -0.36 0.73 0.32 -0.55 8.37 8.51 1itbB1 LEU 123 HA -0.18 0.13 0.77 -0.75 4.35 4.31 1itbB1 LEU 123 HB2 -0.48 -0.03 0.08 -0.04 1.64 1.16 1itbB1 LEU 123 HB3 -0.17 0.03 -0.03 -0.04 1.64 1.43 1itbB1 LEU 123 HG -0.71 -0.01 -0.11 -0.04 1.64 0.78 1itbB1 LEU 123 HD13 -0.99 0.00 -0.08 -0.04 0.93 -0.18 1itbB1 LEU 123 HD23 -0.50 0.02 -0.20 -0.04 0.89 0.18 1itbB1 VAL 124 H -0.02 0.18 0.08 -0.55 8.24 7.94 1itbB1 VAL 124 HA 0.10 0.32 0.99 -0.75 4.13 4.79 1itbB1 VAL 124 HB -0.03 -0.03 0.03 -0.04 2.12 2.05 1itbB1 VAL 124 HG13 -0.02 -0.00 -0.26 -0.04 0.97 0.65 1itbB1 VAL 124 HG23 -0.04 0.01 -0.28 -0.04 0.95 0.59 1itbB1 CYS 125 H 0.30 0.74 0.23 -0.55 8.50 9.22 1itbB1 CYS 125 HA 0.09 0.06 0.46 -0.75 4.58 4.44 1itbB1 CYS 125 HB2 0.11 0.01 0.04 -0.04 2.97 3.09 1itbB1 CYS 125 HB3 0.07 -0.06 0.16 -0.04 2.97 3.10 1itbB1 PRO 126 HA -0.17 0.00 0.26 -0.51 4.44 4.02 1itbB1 PRO 126 HB2 -0.46 0.07 0.02 -0.04 2.28 1.87 1itbB1 PRO 126 HB3 -0.53 -0.03 0.12 -0.04 2.02 1.54 1itbB1 PRO 126 HG2 -1.37 0.05 0.09 -0.04 2.03 0.76 1itbB1 PRO 126 HG3 -0.42 0.07 0.07 -0.04 2.03 1.71 1itbB1 PRO 126 HD2 -0.06 0.04 0.13 -0.04 3.68 3.76 1itbB1 PRO 126 HD3 -0.02 0.30 0.39 -0.04 3.65 4.28 1itbB1 TYR 127 H -0.27 0.13 0.12 -0.55 8.29 7.72 1itbB1 TYR 127 HA -0.15 -0.06 0.37 -0.75 4.56 3.97 1itbB1 TYR 127 HB2 0.06 0.13 -0.12 -0.04 3.06 3.08 1itbB1 TYR 127 HB3 0.09 -0.02 0.19 -0.04 2.98 3.20 1itbB1 TYR 127 HD2 -0.05 -0.05 -0.01 -0.04 7.15 7.00 1itbB1 TYR 127 HE2 0.04 0.04 0.01 -0.04 6.85 6.89 1itbB1 MET 128 H -0.07 0.15 -0.28 -0.55 8.47 7.72 1itbB1 MET 128 HA 0.20 0.19 0.72 -0.75 4.52 4.87 1itbB1 MET 128 HB2 -0.01 -0.02 -0.02 -0.04 2.15 2.05 1itbB1 MET 128 HB3 0.05 -0.05 0.04 -0.04 2.03 2.04 1itbB1 MET 128 HG2 0.03 0.38 -0.21 -0.04 2.63 2.79 1itbB1 MET 128 HG3 0.03 -0.05 -0.09 -0.04 2.56 2.41 1itbB1 MET 128 HE3 0.06 -0.02 -0.17 -0.04 2.10 1.93 1itbB1 GLU 129 H -0.37 0.07 -0.41 -0.55 8.60 7.35 1itbB1 GLU 129 HA -0.29 0.13 0.28 -0.75 4.29 3.66 1itbB1 GLU 129 HB2 -0.36 0.05 0.05 -0.04 2.09 1.78 1itbB1 GLU 129 HB3 -0.48 -0.05 0.05 -0.04 1.99 1.47 1itbB1 GLU 129 HG2 -2.07 -0.00 -0.20 -0.04 2.34 0.02 1itbB1 GLU 129 HG3 -0.64 0.03 -0.13 -0.04 2.34 1.56 1itbB1 PHE 130 H -0.82 0.14 -0.34 -0.55 8.34 6.76 1itbB1 PHE 130 HA -0.31 0.17 0.59 -0.75 4.62 4.33 1itbB1 PHE 130 HB2 -1.45 0.04 -0.09 -0.04 3.15 1.61 1itbB1 PHE 130 HB3 -0.81 0.03 -0.07 -0.04 3.06 2.17 1itbB1 PHE 130 HD2 -0.52 0.07 -0.07 -0.04 7.28 6.72 1itbB1 PHE 130 HE2 -0.10 0.06 -0.06 -0.04 7.38 7.24 1itbB1 PHE 130 HZ -0.08 0.06 -0.06 -0.04 7.32 7.19 1itbB1 PHE 131 H -0.77 0.08 -0.16 -0.55 8.34 6.95 1itbB1 PHE 131 HA -1.09 0.14 0.39 -0.75 4.62 3.30 1itbB1 PHE 131 HB2 -0.15 0.06 -0.08 -0.04 3.15 2.94 1itbB1 PHE 131 HB3 -0.32 0.02 -0.02 -0.04 3.06 2.70 1itbB1 PHE 131 HD2 -0.45 0.05 -0.07 -0.04 7.28 6.77 1itbB1 PHE 131 HE2 -0.04 0.05 -0.10 -0.04 7.38 7.25 1itbB1 PHE 131 HZ -0.09 -0.11 -0.10 -0.04 7.32 6.99 1itbB1 LYS 132 H -0.12 -0.01 -0.85 -0.55 8.42 6.90 1itbB1 LYS 132 HA 0.05 0.01 0.14 -0.75 4.32 3.77 1itbB1 LYS 132 HB2 -0.07 0.10 -0.06 -0.04 1.87 1.79 1itbB1 LYS 132 HB3 -0.06 0.08 -0.10 -0.04 1.79 1.67 1itbB1 LYS 132 HG2 0.02 -0.14 -0.50 -0.04 1.46 0.81 1itbB1 LYS 132 HG3 0.01 -0.06 -0.25 -0.04 1.46 1.12 1itbB1 LYS 132 HD2 -0.07 -0.01 -0.05 -0.04 1.69 1.51 1itbB1 LYS 132 HD3 -0.04 0.03 -0.05 -0.04 1.68 1.58 1itbB1 LYS 132 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.85 1itbB1 LYS 132 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1itbB1 ASN 133 H 0.06 0.20 -0.33 -0.55 8.53 7.91 1itbB1 ASN 133 HD21 0.09 -0.01 0.03 -0.04 7.03 7.11 1itbB1 ASN 133 HD22 0.14 0.09 0.09 -0.04 7.74 8.02 1itbB1 ASN 133 HA 0.14 -0.31 0.26 -0.75 4.76 4.10 1itbB1 ASN 133 HB2 0.24 0.24 0.16 -0.04 2.88 3.48 1itbB1 ASN 133 HB3 0.26 -0.04 0.09 -0.04 2.79 3.06 1itbB1 GLU 134 H 0.15 -0.16 0.03 -0.55 8.60 8.07 1itbB1 GLU 134 HA 0.19 0.06 0.45 -0.75 4.29 4.23 1itbB1 GLU 134 HB2 0.29 0.24 -0.03 -0.04 2.09 2.55 1itbB1 GLU 134 HB3 0.16 0.13 0.27 -0.04 1.99 2.50 1itbB1 GLU 134 HG2 0.14 -0.02 0.12 -0.04 2.34 2.54 1itbB1 GLU 134 HG3 0.12 -0.09 0.14 -0.04 2.34 2.47 1itbB1 ASN 135 H 0.13 0.14 0.07 -0.55 8.53 8.33 1itbB1 ASN 135 HD21 0.04 -0.01 -0.02 -0.04 7.03 7.00 1itbB1 ASN 135 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 1itbB1 ASN 135 HA 0.08 0.03 0.29 -0.75 4.76 4.41 1itbB1 ASN 135 HB2 0.07 0.33 0.19 -0.04 2.88 3.43 1itbB1 ASN 135 HB3 0.05 -0.00 0.21 -0.04 2.79 3.01 1itbB1 ASN 136 H 0.10 -0.15 -0.02 -0.55 8.53 7.91 1itbB1 ASN 136 HD21 0.06 0.02 -0.06 -0.04 7.03 7.00 1itbB1 ASN 136 HD22 0.06 -0.00 -0.32 -0.04 7.74 7.44 1itbB1 ASN 136 HA 0.06 -0.02 0.04 -0.75 4.76 4.09 1itbB1 ASN 136 HB2 0.04 0.22 -0.04 -0.04 2.88 3.07 1itbB1 ASN 136 HB3 0.03 0.01 0.19 -0.04 2.79 2.97 1itbB1 GLU 137 H 0.09 0.00 -0.55 -0.55 8.60 7.60 1itbB1 GLU 137 HA 0.05 0.07 0.80 -0.75 4.29 4.46 1itbB1 GLU 137 HB2 0.08 0.25 0.08 -0.04 2.09 2.46 1itbB1 GLU 137 HB3 0.07 0.03 -0.07 -0.04 1.99 1.97 1itbB1 GLU 137 HG2 0.05 0.05 -0.33 -0.04 2.34 2.07 1itbB1 GLU 137 HG3 0.05 -0.02 -0.03 -0.04 2.34 2.30 1itbB1 LEU 138 H 0.05 0.06 0.04 -0.55 8.37 7.97 1itbB1 LEU 138 HA 0.07 0.07 0.40 -0.75 4.35 4.14 1itbB1 LEU 138 HB2 0.05 -0.09 0.11 -0.04 1.64 1.66 1itbB1 LEU 138 HB3 0.06 0.11 -0.09 -0.04 1.64 1.67 1itbB1 LEU 138 HG 0.01 -0.03 -0.04 -0.04 1.64 1.54 1itbB1 LEU 138 HD13 0.01 -0.04 -0.00 -0.04 0.93 0.86 1itbB1 LEU 138 HD23 0.01 0.01 -0.11 -0.04 0.89 0.75 1itbB1 PRO 139 HA 0.10 0.05 0.39 -0.51 4.44 4.47 1itbB1 PRO 139 HB2 0.10 -0.03 -0.05 -0.04 2.28 2.26 1itbB1 PRO 139 HB3 0.16 0.11 0.07 -0.04 2.02 2.32 1itbB1 PRO 139 HG2 0.08 -0.02 -0.16 -0.04 2.03 1.88 1itbB1 PRO 139 HG3 0.13 0.00 -0.13 -0.04 2.03 1.98 1itbB1 PRO 139 HD2 0.09 -0.06 0.00 -0.04 3.68 3.68 1itbB1 PRO 139 HD3 0.15 0.49 0.06 -0.04 3.65 4.31 1itbB1 LYS 140 H 0.08 0.10 0.14 -0.55 8.42 8.18 1itbB1 LYS 140 HA 0.08 0.04 0.48 -0.75 4.32 4.16 1itbB1 LYS 140 HB2 0.06 -0.03 0.17 -0.04 1.87 2.03 1itbB1 LYS 140 HB3 0.06 0.04 0.03 -0.04 1.79 1.88 1itbB1 LYS 140 HG2 0.05 -0.01 0.05 -0.04 1.46 1.51 1itbB1 LYS 140 HG3 0.06 0.03 0.05 -0.04 1.46 1.55 1itbB1 LYS 140 HD2 0.07 -0.12 0.19 -0.04 1.69 1.79 1itbB1 LYS 140 HD3 0.06 -0.00 0.08 -0.04 1.68 1.77 1itbB1 LYS 140 HE2 0.05 -0.03 0.02 -0.04 2.99 2.99 1itbB1 LYS 140 HE3 0.06 0.03 -0.00 -0.04 2.99 3.04 1itbB1 LEU 141 H 0.10 0.12 0.18 -0.55 8.37 8.22 1itbB1 LEU 141 HA -0.03 0.40 0.84 -0.75 4.35 4.80 1itbB1 LEU 141 HB2 0.21 0.03 0.05 -0.04 1.64 1.89 1itbB1 LEU 141 HB3 -0.35 -0.05 -0.14 -0.04 1.64 1.06 1itbB1 LEU 141 HG -0.12 -0.00 -0.29 -0.04 1.64 1.19 1itbB1 LEU 141 HD13 0.08 0.09 -0.24 -0.04 0.93 0.82 1itbB1 LEU 141 HD23 -0.17 -0.02 -0.14 -0.04 0.89 0.52 1itbB1 GLN 142 H -0.11 0.55 0.39 -0.55 8.47 8.76 1itbB1 GLN 142 HE21 0.08 -0.02 -0.05 -0.04 6.97 6.94 1itbB1 GLN 142 HE22 0.06 0.00 -0.06 -0.04 7.69 7.65 1itbB1 GLN 142 HA -0.02 0.13 0.84 -0.75 4.36 4.56 1itbB1 GLN 142 HB2 0.01 -0.05 0.05 -0.04 2.15 2.13 1itbB1 GLN 142 HB3 -0.14 -0.01 0.07 -0.04 2.02 1.90 1itbB1 GLN 142 HG2 0.03 -0.00 -0.11 -0.04 2.40 2.27 1itbB1 GLN 142 HG3 0.05 0.20 0.00 -0.04 2.39 2.60 1itbB1 TRP 143 H -0.07 0.20 0.18 -0.55 7.97 7.74 1itbB1 TRP 143 HE1 -0.01 0.06 -0.25 -0.04 10.20 9.97 1itbB1 TRP 143 HA -0.14 0.41 1.29 -0.75 4.62 5.43 1itbB1 TRP 143 HB2 -0.22 -0.04 -0.00 -0.04 3.23 2.93 1itbB1 TRP 143 HB3 -0.13 0.01 -0.05 -0.04 3.23 3.01 1itbB1 TRP 143 HD1 -0.07 0.05 -0.32 -0.04 7.22 6.85 1itbB1 TRP 143 HE3 0.07 0.02 -0.17 -0.04 7.59 7.47 1itbB1 TRP 143 HZ2 -0.01 0.08 -0.44 -0.04 7.44 7.02 1itbB1 TRP 143 HZ3 0.01 -0.02 -0.27 -0.04 7.13 6.81 1itbB1 TRP 143 HH2 -0.03 -0.03 -0.34 -0.04 7.19 6.75 1itbB1 TYR 144 H 0.17 0.65 0.40 -0.55 8.29 8.95 1itbB1 TYR 144 HA -0.08 0.20 0.99 -0.75 4.56 4.92 1itbB1 TYR 144 HB2 -0.11 -0.09 -0.07 -0.04 3.06 2.75 1itbB1 TYR 144 HB3 -0.07 -0.03 -0.35 -0.04 2.98 2.48 1itbB1 TYR 144 HD2 -0.40 0.03 -0.56 -0.04 7.15 6.18 1itbB1 TYR 144 HE2 -0.39 0.01 -0.17 -0.04 6.85 6.26 1itbB1 LYS 145 H -0.05 0.65 0.19 -0.55 8.42 8.65 1itbB1 LYS 145 HA -0.38 0.18 0.95 -0.75 4.32 4.32 1itbB1 LYS 145 HB2 -1.29 0.01 -0.12 -0.04 1.87 0.43 1itbB1 LYS 145 HB3 -0.32 0.01 0.04 -0.04 1.79 1.48 1itbB1 LYS 145 HG2 -0.23 -0.02 -0.33 -0.04 1.46 0.83 1itbB1 LYS 145 HG3 -0.84 -0.03 -0.28 -0.04 1.46 0.27 1itbB1 LYS 145 HD2 -0.04 0.04 -0.13 -0.04 1.69 1.51 1itbB1 LYS 145 HD3 -0.09 -0.06 -0.09 -0.04 1.68 1.41 1itbB1 LYS 145 HE2 -0.00 -0.12 -0.09 -0.04 2.99 2.74 1itbB1 LYS 145 HE3 0.10 0.32 -0.26 -0.04 2.99 3.11 1itbB1 ASP 146 H -0.05 0.85 0.28 -0.55 8.40 8.94 1itbB1 ASP 146 HA 0.13 0.01 0.39 -0.75 4.63 4.40 1itbB1 ASP 146 HB2 0.00 0.21 0.15 -0.04 2.71 3.03 1itbB1 ASP 146 HB3 0.04 -0.00 0.21 -0.04 2.70 2.92 1itbB1 CYS 147 H 0.11 0.09 -0.29 -0.55 8.50 7.86 1itbB1 CYS 147 HA 0.02 0.00 0.15 -0.75 4.58 4.01 1itbB1 CYS 147 HB2 0.03 0.24 -0.21 -0.04 2.97 2.99 1itbB1 CYS 147 HB3 -0.02 0.03 0.09 -0.04 2.97 3.02 1itbB1 LYS 148 H 0.07 0.27 -0.71 -0.55 8.42 7.49 1itbB1 LYS 148 HA 0.12 0.19 0.84 -0.75 4.32 4.71 1itbB1 LYS 148 HB2 0.02 0.09 0.07 -0.04 1.87 2.01 1itbB1 LYS 148 HB3 0.03 0.01 0.03 -0.04 1.79 1.82 1itbB1 LYS 148 HG2 0.03 -0.05 0.02 -0.04 1.46 1.42 1itbB1 LYS 148 HG3 0.04 0.05 -0.13 -0.04 1.46 1.38 1itbB1 LYS 148 HD2 0.02 -0.05 0.00 -0.04 1.69 1.62 1itbB1 LYS 148 HD3 0.02 0.22 0.03 -0.04 1.68 1.91 1itbB1 LYS 148 HE2 0.01 0.01 0.01 -0.04 2.99 2.99 1itbB1 LYS 148 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 1itbB1 PRO 149 HA -0.37 0.14 0.76 -0.51 4.44 4.47 1itbB1 PRO 149 HB2 -0.16 0.05 -0.05 -0.04 2.28 2.08 1itbB1 PRO 149 HB3 -0.05 0.02 0.02 -0.04 2.02 1.97 1itbB1 PRO 149 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.07 1itbB1 PRO 149 HG3 0.06 0.03 0.06 -0.04 2.03 2.14 1itbB1 PRO 149 HD2 0.05 0.07 0.19 -0.04 3.68 3.95 1itbB1 PRO 149 HD3 0.15 0.18 0.21 -0.04 3.65 4.15 1itbB1 LEU 150 H -0.31 0.75 0.43 -0.55 8.37 8.70 1itbB1 LEU 150 HA -0.11 0.08 0.68 -0.75 4.35 4.24 1itbB1 LEU 150 HB2 -0.29 -0.01 -0.05 -0.04 1.64 1.24 1itbB1 LEU 150 HB3 -0.61 -0.01 -0.09 -0.04 1.64 0.90 1itbB1 LEU 150 HG -0.21 -0.01 -0.15 -0.04 1.64 1.23 1itbB1 LEU 150 HD13 -0.51 -0.01 -0.25 -0.04 0.93 0.12 1itbB1 LEU 150 HD23 -0.21 0.02 -0.14 -0.04 0.89 0.51 1itbB1 LEU 151 H 0.01 0.16 0.17 -0.55 8.37 8.16 1itbB1 LEU 151 HA 0.00 0.13 0.63 -0.75 4.35 4.36 1itbB1 LEU 151 HB2 0.02 0.09 0.14 -0.04 1.64 1.85 1itbB1 LEU 151 HB3 0.07 -0.09 0.20 -0.04 1.64 1.78 1itbB1 LEU 151 HG 0.02 0.05 0.03 -0.04 1.64 1.70 1itbB1 LEU 151 HD13 0.05 -0.02 0.01 -0.04 0.93 0.92 1itbB1 LEU 151 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.81 1itbB1 LEU 152 H 0.03 0.25 0.11 -0.55 8.37 8.22 1itbB1 LEU 152 HA 0.11 0.13 0.63 -0.75 4.35 4.47 1itbB1 LEU 152 HB2 0.04 0.05 0.22 -0.04 1.64 1.91 1itbB1 LEU 152 HB3 0.04 -0.08 0.14 -0.04 1.64 1.70 1itbB1 LEU 152 HG 0.03 0.11 -0.04 -0.04 1.64 1.69 1itbB1 LEU 152 HD13 0.13 0.00 0.03 -0.04 0.93 1.05 1itbB1 LEU 152 HD23 -0.06 -0.02 -0.37 -0.04 0.89 0.41 1itbB1 ASP 153 H 0.13 0.35 -0.24 -0.55 8.40 8.10 1itbB1 ASP 153 HA 0.05 0.18 0.43 -0.75 4.63 4.54 1itbB1 ASP 153 HB2 0.08 0.06 0.07 -0.04 2.71 2.88 1itbB1 ASP 153 HB3 0.08 0.04 0.04 -0.04 2.70 2.82 1itbB1 ASN 154 H 0.07 0.49 0.00 -0.55 8.53 8.55 1itbB1 ASN 154 HD21 0.02 -0.00 -0.05 -0.04 7.03 6.96 1itbB1 ASN 154 HD22 0.02 0.10 -0.14 -0.04 7.74 7.67 1itbB1 ASN 154 HA 0.01 0.05 0.13 -0.75 4.76 4.19 1itbB1 ASN 154 HB2 0.01 0.26 0.28 -0.04 2.88 3.38 1itbB1 ASN 154 HB3 -0.01 -0.04 0.17 -0.04 2.79 2.87 1itbB1 ILE 155 H 0.04 -0.18 -0.24 -0.55 8.25 7.32 1itbB1 ILE 155 HA -0.10 0.22 0.71 -0.75 4.18 4.26 1itbB1 ILE 155 HB 0.07 -0.17 0.09 -0.04 1.89 1.85 1itbB1 ILE 155 HG12 -0.03 0.06 -0.07 -0.04 1.49 1.41 1itbB1 ILE 155 HG13 0.02 0.13 -0.34 -0.04 1.21 0.97 1itbB1 ILE 155 HG23 -0.29 0.01 -0.07 -0.04 0.93 0.53 1itbB1 ILE 155 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.85 1itbB1 HIS 156 H 0.15 -0.02 0.15 -0.55 8.41 8.16 1itbB1 HIS 156 HA -0.18 0.27 0.78 -0.75 4.63 4.75 1itbB1 HIS 156 HB2 0.04 -0.01 0.15 -0.04 3.26 3.40 1itbB1 HIS 156 HB3 -0.23 0.06 0.09 -0.04 3.20 3.08 1itbB1 HIS 156 HD2 -0.03 0.05 -0.01 -0.04 6.97 6.94 1itbB1 HIS 156 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 1itbB1 PHE 157 H 0.13 -0.11 0.17 -0.55 8.34 7.98 1itbB1 PHE 157 HA -0.05 0.38 0.90 -0.75 4.62 5.09 1itbB1 PHE 157 HB2 0.00 0.06 -0.02 -0.04 3.15 3.16 1itbB1 PHE 157 HB3 -0.09 0.03 -0.13 -0.04 3.06 2.83 1itbB1 PHE 157 HD2 -0.03 0.03 -0.10 -0.04 7.28 7.13 1itbB1 PHE 157 HE2 0.10 -0.01 -0.07 -0.04 7.38 7.37 1itbB1 PHE 157 HZ 0.37 0.04 -0.06 -0.04 7.32 7.63 1itbB1 SER 158 H 0.04 0.62 0.26 -0.55 8.46 8.83 1itbB1 SER 158 HA 0.02 0.12 0.80 -0.75 4.49 4.67 1itbB1 SER 158 HB2 -0.05 -0.02 -0.01 -0.04 3.95 3.84 1itbB1 SER 158 HB3 -0.03 0.06 -0.08 -0.04 3.93 3.85 1itbB1 GLY 159 H 0.00 0.23 0.14 -0.55 8.43 8.25 1itbB1 GLY 159 HA2 -0.13 0.36 1.08 -0.51 4.01 4.82 1itbB1 GLY 159 HA3 0.03 0.04 0.35 -0.51 4.01 3.93 1itbB1 VAL 160 H -0.01 0.58 0.11 -0.55 8.24 8.37 1itbB1 VAL 160 HA 0.04 0.10 0.75 -0.75 4.13 4.27 1itbB1 VAL 160 HB -0.02 -0.03 -0.01 -0.04 2.12 2.03 1itbB1 VAL 160 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.79 1itbB1 VAL 160 HG23 -0.00 -0.01 -0.22 -0.04 0.95 0.67 1itbB1 LYS 161 H 0.06 0.16 0.07 -0.55 8.42 8.17 1itbB1 LYS 161 HA 0.07 0.13 0.31 -0.75 4.32 4.07 1itbB1 LYS 161 HB2 0.03 0.18 0.10 -0.04 1.87 2.14 1itbB1 LYS 161 HB3 0.03 -0.05 0.19 -0.04 1.79 1.93 1itbB1 LYS 161 HG2 0.03 0.06 0.02 -0.04 1.46 1.53 1itbB1 LYS 161 HG3 0.02 -0.07 -0.27 -0.04 1.46 1.10 1itbB1 LYS 161 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 1itbB1 LYS 161 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1itbB1 LYS 161 HE2 0.01 0.02 -0.01 -0.04 2.99 2.98 1itbB1 LYS 161 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1itbB1 ASP 162 H 0.06 0.09 0.16 -0.55 8.40 8.16 1itbB1 ASP 162 HA 0.19 0.17 0.45 -0.75 4.63 4.68 1itbB1 ASP 162 HB2 0.08 0.07 0.20 -0.04 2.71 3.02 1itbB1 ASP 162 HB3 0.05 -0.00 0.06 -0.04 2.70 2.77 1itbB1 ARG 163 H 0.11 0.44 -0.62 -0.55 8.46 7.83 1itbB1 ARG 163 HA 0.07 0.33 1.36 -0.75 4.34 5.34 1itbB1 ARG 163 HB2 -0.13 0.01 -0.07 -0.04 1.90 1.67 1itbB1 ARG 163 HB3 -0.02 -0.06 -0.26 -0.04 1.80 1.42 1itbB1 ARG 163 HG2 -0.02 0.31 0.05 -0.04 1.67 1.98 1itbB1 ARG 163 HG3 -0.08 -0.06 -0.18 -0.04 1.67 1.31 1itbB1 ARG 163 HD2 -0.02 -0.05 -0.12 -0.04 3.22 2.99 1itbB1 ARG 163 HD3 -0.04 -0.02 -0.09 -0.04 3.22 3.03 1itbB1 LEU 164 H -0.48 0.80 0.29 -0.55 8.37 8.42 1itbB1 LEU 164 HA -0.75 0.24 0.89 -0.75 4.35 3.97 1itbB1 LEU 164 HB2 -2.62 0.02 -0.04 -0.04 1.64 -1.04 1itbB1 LEU 164 HB3 -0.87 -0.13 0.16 -0.04 1.64 0.76 1itbB1 LEU 164 HG -1.55 -0.01 -0.12 -0.04 1.64 -0.09 1itbB1 LEU 164 HD13 -0.34 -0.01 -0.16 -0.04 0.93 0.38 1itbB1 LEU 164 HD23 -0.61 0.02 -0.15 -0.04 0.89 0.12 1itbB1 ILE 165 H -0.22 0.80 0.22 -0.55 8.25 8.50 1itbB1 ILE 165 HA -0.18 0.31 0.84 -0.75 4.18 4.40 1itbB1 ILE 165 HB -0.09 -0.16 0.11 -0.04 1.89 1.71 1itbB1 ILE 165 HG12 -0.10 0.06 -0.15 -0.04 1.49 1.26 1itbB1 ILE 165 HG13 -0.07 -0.02 -0.13 -0.04 1.21 0.95 1itbB1 ILE 165 HG23 -0.10 0.01 -0.23 -0.04 0.93 0.56 1itbB1 ILE 165 HD13 -0.11 -0.01 -0.26 -0.04 0.88 0.46 1itbB1 VAL 166 H -0.21 0.55 0.23 -0.55 8.24 8.27 1itbB1 VAL 166 HA -0.22 0.13 0.73 -0.75 4.13 4.02 1itbB1 VAL 166 HB -0.29 -0.08 0.05 -0.04 2.12 1.76 1itbB1 VAL 166 HG13 -0.45 0.02 -0.15 -0.04 0.97 0.36 1itbB1 VAL 166 HG23 -0.34 0.03 -0.11 -0.04 0.95 0.49 1itbB1 MET 167 H -0.39 0.53 0.10 -0.55 8.47 8.16 1itbB1 MET 167 HA -0.16 -0.04 0.70 -0.75 4.52 4.27 1itbB1 MET 167 HB2 -0.21 0.14 0.04 -0.04 2.15 2.07 1itbB1 MET 167 HB3 -0.14 -0.01 -0.04 -0.04 2.03 1.79 1itbB1 MET 167 HG2 -0.11 -0.05 -0.24 -0.04 2.63 2.19 1itbB1 MET 167 HG3 -0.15 -0.01 -0.45 -0.04 2.56 1.92 1itbB1 MET 167 HE3 -0.06 0.02 -0.17 -0.04 2.10 1.85 1itbB1 ASN 168 H -0.12 0.07 -0.10 -0.55 8.53 7.83 1itbB1 ASN 168 HD21 -0.07 0.02 -0.07 -0.04 7.03 6.87 1itbB1 ASN 168 HD22 -0.10 0.03 -0.27 -0.04 7.74 7.36 1itbB1 ASN 168 HA -0.07 -0.06 -0.03 -0.75 4.76 3.85 1itbB1 ASN 168 HB2 -0.06 0.12 -0.24 -0.04 2.88 2.67 1itbB1 ASN 168 HB3 -0.03 -0.02 -0.00 -0.04 2.79 2.70 1itbB1 VAL 169 H -0.11 0.31 -0.25 -0.55 8.24 7.64 1itbB1 VAL 169 HA -0.36 0.02 0.18 -0.75 4.13 3.23 1itbB1 VAL 169 HB 0.00 0.16 -0.01 -0.04 2.12 2.23 1itbB1 VAL 169 HG13 0.17 -0.01 -0.32 -0.04 0.97 0.78 1itbB1 VAL 169 HG23 -0.06 -0.00 -0.09 -0.04 0.95 0.76 1itbB1 ALA 170 H 0.43 0.18 0.12 -0.55 8.40 8.59 1itbB1 ALA 170 HA 0.08 0.13 0.82 -0.75 4.34 4.62 1itbB1 ALA 170 HB3 0.15 0.03 0.06 -0.04 1.41 1.61 1itbB1 GLU 171 H 0.04 0.20 0.17 -0.55 8.60 8.47 1itbB1 GLU 171 HA -0.02 0.11 0.51 -0.75 4.29 4.14 1itbB1 GLU 171 HB2 0.00 0.02 0.17 -0.04 2.09 2.24 1itbB1 GLU 171 HB3 0.01 0.02 0.13 -0.04 1.99 2.10 1itbB1 GLU 171 HG2 -0.00 0.03 0.03 -0.04 2.34 2.35 1itbB1 GLU 171 HG3 -0.01 0.01 0.08 -0.04 2.34 2.37 1itbB1 LYS 172 H 0.03 0.04 -0.15 -0.55 8.42 7.78 1itbB1 LYS 172 HA 0.01 0.13 0.31 -0.75 4.32 4.01 1itbB1 LYS 172 HB2 -0.04 0.07 0.16 -0.04 1.87 2.01 1itbB1 LYS 172 HB3 -0.02 -0.04 0.10 -0.04 1.79 1.79 1itbB1 LYS 172 HG2 -0.03 -0.13 -0.05 -0.04 1.46 1.22 1itbB1 LYS 172 HG3 -0.28 0.09 -0.22 -0.04 1.46 0.99 1itbB1 LYS 172 HD2 -0.06 0.03 0.01 -0.04 1.69 1.63 1itbB1 LYS 172 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 1itbB1 LYS 172 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 1itbB1 LYS 172 HE3 -0.10 0.04 -0.04 -0.04 2.99 2.85 1itbB1 HIS 173 H 0.15 0.31 -0.87 -0.55 8.41 7.46 1itbB1 HIS 173 HA 0.31 0.20 0.83 -0.75 4.63 5.22 1itbB1 HIS 173 HB2 0.29 0.09 0.01 -0.04 3.26 3.61 1itbB1 HIS 173 HB3 0.71 -0.01 0.02 -0.04 3.20 3.88 1itbB1 HIS 173 HD2 0.41 -0.01 -0.02 -0.04 6.97 7.30 1itbB1 HIS 173 HE1 -0.02 0.14 -0.08 -0.04 7.75 7.75 1itbB1 ARG 174 H 0.07 0.27 0.11 -0.55 8.46 8.35 1itbB1 ARG 174 HA -0.08 0.20 0.51 -0.75 4.34 4.22 1itbB1 ARG 174 HB2 0.01 0.01 0.19 -0.04 1.90 2.07 1itbB1 ARG 174 HB3 -0.00 -0.05 0.12 -0.04 1.80 1.83 1itbB1 ARG 174 HG2 -0.22 -0.04 0.27 -0.04 1.67 1.64 1itbB1 ARG 174 HG3 -0.15 0.04 0.26 -0.04 1.67 1.78 1itbB1 ARG 174 HD2 -0.04 0.02 0.13 -0.04 3.22 3.29 1itbB1 ARG 174 HD3 -0.04 -0.01 0.10 -0.04 3.22 3.23 1itbB1 GLY 175 H 0.21 0.35 0.37 -0.55 8.43 8.82 1itbB1 GLY 175 HA2 0.11 -0.02 0.33 -0.51 4.01 3.92 1itbB1 GLY 175 HA3 0.13 0.21 0.69 -0.51 4.01 4.53 1itbB1 ASN 176 H 0.06 0.14 0.18 -0.55 8.53 8.37 1itbB1 ASN 176 HD21 -0.05 0.01 -0.07 -0.04 7.03 6.88 1itbB1 ASN 176 HD22 -0.54 -0.01 -0.12 -0.04 7.74 7.03 1itbB1 ASN 176 HA 0.14 0.28 1.04 -0.75 4.76 5.47 1itbB1 ASN 176 HB2 -0.11 -0.05 0.18 -0.04 2.88 2.86 1itbB1 ASN 176 HB3 -0.53 0.05 -0.03 -0.04 2.79 2.23 1itbB1 TYR 177 H 0.39 0.74 0.48 -0.55 8.29 9.35 1itbB1 TYR 177 HA 0.12 0.25 1.08 -0.75 4.56 5.26 1itbB1 TYR 177 HB2 0.19 -0.00 0.15 -0.04 3.06 3.36 1itbB1 TYR 177 HB3 0.32 0.02 0.05 -0.04 2.98 3.33 1itbB1 TYR 177 HD2 0.13 0.04 -0.08 -0.04 7.15 7.19 1itbB1 TYR 177 HE2 0.22 0.07 -0.11 -0.04 6.85 6.99 1itbB1 THR 178 H 0.24 0.67 0.44 -0.55 8.28 9.08 1itbB1 THR 178 HA 0.10 0.44 1.12 -0.75 4.39 5.30 1itbB1 THR 178 HB 0.30 0.06 -0.02 -0.04 4.32 4.63 1itbB1 THR 178 HG23 0.12 0.01 -0.24 -0.04 1.22 1.07 1itbB1 CYS 179 H -0.11 0.45 0.36 -0.55 8.50 8.65 1itbB1 CYS 179 HA -0.99 0.30 0.98 -0.75 4.58 4.12 1itbB1 CYS 179 HB2 -0.97 0.04 -0.05 -0.04 2.97 1.95 1itbB1 CYS 179 HB3 -2.94 -0.01 -0.05 -0.04 2.97 -0.07 1itbB1 HIS 180 H -0.27 0.62 0.36 -0.55 8.41 8.58 1itbB1 HIS 180 HA -0.11 0.42 1.31 -0.75 4.63 5.50 1itbB1 HIS 180 HB2 0.11 -0.08 0.12 -0.04 3.26 3.37 1itbB1 HIS 180 HB3 0.01 0.04 0.01 -0.04 3.20 3.22 1itbB1 HIS 180 HD2 -0.05 -0.01 -0.09 -0.04 6.97 6.78 1itbB1 HIS 180 HE1 -0.09 -0.02 -0.13 -0.04 7.75 7.46 1itbB1 ALA 181 H -0.04 0.65 0.35 -0.55 8.40 8.81 1itbB1 ALA 181 HA 0.03 0.29 0.79 -0.75 4.34 4.70 1itbB1 ALA 181 HB3 0.00 -0.01 -0.16 -0.04 1.41 1.21 1itbB1 SER 182 H 0.07 0.21 0.05 -0.55 8.46 8.25 1itbB1 SER 182 HA 0.06 0.29 0.92 -0.75 4.49 5.01 1itbB1 SER 182 HB2 0.05 -0.01 -0.12 -0.04 3.95 3.83 1itbB1 SER 182 HB3 0.06 -0.05 0.12 -0.04 3.93 4.03 1itbB1 TYR 183 H 0.19 0.51 0.12 -0.55 8.29 8.56 1itbB1 TYR 183 HA 0.14 0.13 0.82 -0.75 4.56 4.89 1itbB1 TYR 183 HB2 0.07 -0.02 -0.04 -0.04 3.06 3.03 1itbB1 TYR 183 HB3 0.09 -0.01 0.06 -0.04 2.98 3.08 1itbB1 TYR 183 HD2 0.28 -0.01 -0.04 -0.04 7.15 7.33 1itbB1 TYR 183 HE2 0.46 0.21 -0.03 -0.04 6.85 7.45 1itbB1 THR 184 H -0.01 0.23 0.16 -0.55 8.28 8.11 1itbB1 THR 184 HA 0.00 0.07 0.35 -0.75 4.39 4.06 1itbB1 THR 184 HB -0.05 -0.00 0.15 -0.04 4.32 4.38 1itbB1 THR 184 HG23 -0.03 -0.03 -0.25 -0.04 1.22 0.88 1itbB1 TYR 185 H 0.16 0.65 0.07 -0.55 8.29 8.62 1itbB1 TYR 185 HA -0.23 0.09 0.86 -0.75 4.56 4.52 1itbB1 TYR 185 HB2 -0.09 0.00 -0.12 -0.04 3.06 2.82 1itbB1 TYR 185 HB3 0.11 0.09 0.19 -0.04 2.98 3.33 1itbB1 TYR 185 HD2 -0.18 0.04 0.03 -0.04 7.15 7.00 1itbB1 TYR 185 HE2 -0.45 0.06 -0.01 -0.04 6.85 6.41 1itbB1 LEU 186 H -0.23 0.16 0.02 -0.55 8.37 7.77 1itbB1 LEU 186 HA -0.25 0.01 0.32 -0.75 4.35 3.67 1itbB1 LEU 186 HB2 -0.22 0.31 0.51 -0.04 1.64 2.20 1itbB1 LEU 186 HB3 -0.24 -0.04 0.22 -0.04 1.64 1.54 1itbB1 LEU 186 HG -1.39 -0.04 -0.31 -0.04 1.64 -0.14 1itbB1 LEU 186 HD13 -0.36 0.06 -0.10 -0.04 0.93 0.50 1itbB1 LEU 186 HD23 -0.48 -0.03 -0.02 -0.04 0.89 0.31 1itbB1 GLY 187 H -0.09 0.07 -0.13 -0.55 8.43 7.74 1itbB1 GLY 187 HA2 -0.05 0.01 0.29 -0.51 4.01 3.74 1itbB1 GLY 187 HA3 -0.06 0.11 0.31 -0.51 4.01 3.86 1itbB1 LYS 188 H -0.04 0.46 -1.08 -0.55 8.42 7.20 1itbB1 LYS 188 HA -0.10 0.06 0.71 -0.75 4.32 4.23 1itbB1 LYS 188 HB2 -0.30 0.03 -0.05 -0.04 1.87 1.50 1itbB1 LYS 188 HB3 -0.10 -0.03 0.03 -0.04 1.79 1.64 1itbB1 LYS 188 HG2 -0.01 0.23 0.08 -0.04 1.46 1.72 1itbB1 LYS 188 HG3 0.18 0.09 0.12 -0.04 1.46 1.80 1itbB1 LYS 188 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 1itbB1 LYS 188 HD3 -0.02 -0.06 0.04 -0.04 1.68 1.59 1itbB1 LYS 188 HE2 0.21 0.04 0.08 -0.04 2.99 3.28 1itbB1 LYS 188 HE3 0.06 -0.05 0.05 -0.04 2.99 3.01 1itbB1 GLN 189 H -0.11 0.16 0.11 -0.55 8.47 8.08 1itbB1 GLN 189 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 1itbB1 GLN 189 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1itbB1 GLN 189 HA 0.06 0.18 0.84 -0.75 4.36 4.68 1itbB1 GLN 189 HB2 0.03 0.07 -0.33 -0.04 2.15 1.87 1itbB1 GLN 189 HB3 0.01 -0.07 -0.20 -0.04 2.02 1.72 1itbB1 GLN 189 HG2 -0.06 -0.06 0.15 -0.04 2.40 2.39 1itbB1 GLN 189 HG3 -0.02 0.01 -0.03 -0.04 2.39 2.31 1itbB1 TYR 190 H 0.34 0.64 0.36 -0.55 8.29 9.08 1itbB1 TYR 190 HA 0.03 0.16 0.80 -0.75 4.56 4.79 1itbB1 TYR 190 HB2 0.10 -0.07 0.17 -0.04 3.06 3.22 1itbB1 TYR 190 HB3 0.04 0.05 0.24 -0.04 2.98 3.27 1itbB1 TYR 190 HD2 0.09 0.05 0.11 -0.04 7.15 7.35 1itbB1 TYR 190 HE2 0.10 0.10 0.00 -0.04 6.85 7.01 1itbB1 PRO 191 HA 0.00 0.25 0.92 -0.51 4.44 5.11 1itbB1 PRO 191 HB2 -0.07 0.01 0.07 -0.04 2.28 2.24 1itbB1 PRO 191 HB3 -0.02 0.00 0.09 -0.04 2.02 2.06 1itbB1 PRO 191 HG2 0.00 0.04 0.04 -0.04 2.03 2.07 1itbB1 PRO 191 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1itbB1 PRO 191 HD2 0.15 0.13 0.37 -0.04 3.68 4.28 1itbB1 PRO 191 HD3 0.02 0.15 0.22 -0.04 3.65 4.00 1itbB1 ILE 192 H -0.10 0.43 0.32 -0.55 8.25 8.34 1itbB1 ILE 192 HA -0.16 0.12 0.61 -0.75 4.18 4.00 1itbB1 ILE 192 HB -0.18 -0.09 -0.03 -0.04 1.89 1.55 1itbB1 ILE 192 HG12 -0.64 0.11 -0.01 -0.04 1.49 0.92 1itbB1 ILE 192 HG13 -0.28 0.09 -0.65 -0.04 1.21 0.34 1itbB1 ILE 192 HG23 -0.22 0.01 -0.18 -0.04 0.93 0.50 1itbB1 ILE 192 HD13 -1.05 -0.04 -0.16 -0.04 0.88 -0.41 1itbB1 THR 193 H -0.12 0.23 0.18 -0.55 8.28 8.01 1itbB1 THR 193 HA -0.11 0.47 0.91 -0.75 4.39 4.90 1itbB1 THR 193 HB -0.10 -0.00 0.11 -0.04 4.32 4.28 1itbB1 THR 193 HG23 -0.65 -0.00 -0.17 -0.04 1.22 0.35 1itbB1 ARG 194 H -0.00 0.36 0.33 -0.55 8.46 8.60 1itbB1 ARG 194 HA 0.10 0.16 0.65 -0.75 4.34 4.50 1itbB1 ARG 194 HB2 0.02 -0.06 0.06 -0.04 1.90 1.88 1itbB1 ARG 194 HB3 0.20 0.04 0.04 -0.04 1.80 2.03 1itbB1 ARG 194 HG2 0.11 -0.04 -0.08 -0.04 1.67 1.62 1itbB1 ARG 194 HG3 0.23 0.05 0.11 -0.04 1.67 2.02 1itbB1 ARG 194 HD2 0.02 0.14 -0.86 -0.04 3.22 2.47 1itbB1 ARG 194 HD3 0.01 -0.05 -0.30 -0.04 3.22 2.84 1itbB1 VAL 195 H 0.12 0.30 0.18 -0.55 8.24 8.29 1itbB1 VAL 195 HA 0.05 0.40 1.17 -0.75 4.13 4.99 1itbB1 VAL 195 HB -0.09 -0.10 -0.31 -0.04 2.12 1.58 1itbB1 VAL 195 HG13 -0.50 -0.02 -0.16 -0.04 0.97 0.26 1itbB1 VAL 195 HG23 0.01 0.04 -0.13 -0.04 0.95 0.83 1itbB1 ILE 196 H 0.13 0.76 0.33 -0.55 8.25 8.92 1itbB1 ILE 196 HA 0.20 0.28 0.97 -0.75 4.18 4.88 1itbB1 ILE 196 HB 0.24 -0.08 0.10 -0.04 1.89 2.12 1itbB1 ILE 196 HG12 0.19 0.11 -0.11 -0.04 1.49 1.63 1itbB1 ILE 196 HG13 0.22 -0.12 -0.56 -0.04 1.21 0.71 1itbB1 ILE 196 HG23 0.11 0.01 -0.15 -0.04 0.93 0.85 1itbB1 ILE 196 HD13 0.34 -0.03 -0.28 -0.04 0.88 0.87 1itbB1 GLU 197 H 0.12 0.42 0.19 -0.55 8.60 8.79 1itbB1 GLU 197 HA 0.14 0.08 0.84 -0.75 4.29 4.59 1itbB1 GLU 197 HB2 0.04 -0.03 0.04 -0.04 2.09 2.11 1itbB1 GLU 197 HB3 0.08 -0.03 0.15 -0.04 1.99 2.14 1itbB1 GLU 197 HG2 0.07 0.03 -0.22 -0.04 2.34 2.18 1itbB1 GLU 197 HG3 0.08 -0.02 -0.06 -0.04 2.34 2.30 1itbB1 PHE 198 H 0.35 0.68 0.38 -0.55 8.34 9.19 1itbB1 PHE 198 HA 0.01 0.38 0.97 -0.75 4.62 5.23 1itbB1 PHE 198 HB2 -0.22 -0.04 0.05 -0.04 3.15 2.90 1itbB1 PHE 198 HB3 0.15 0.11 0.26 -0.04 3.06 3.54 1itbB1 PHE 198 HD2 0.03 0.35 -0.06 -0.04 7.28 7.55 1itbB1 PHE 198 HE2 0.02 -0.07 -0.19 -0.04 7.38 7.09 1itbB1 PHE 198 HZ -0.07 -0.01 -0.18 -0.04 7.32 7.02 1itbB1 ILE 199 H 0.15 0.71 0.37 -0.55 8.25 8.93 1itbB1 ILE 199 HA -0.19 0.10 0.94 -0.75 4.18 4.27 1itbB1 ILE 199 HB 0.01 -0.03 0.03 -0.04 1.89 1.87 1itbB1 ILE 199 HG12 0.00 -0.00 -0.13 -0.04 1.49 1.32 1itbB1 ILE 199 HG13 0.04 -0.01 -0.38 -0.04 1.21 0.82 1itbB1 ILE 199 HG23 -0.04 0.02 -0.14 -0.04 0.93 0.73 1itbB1 ILE 199 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 1itbB1 THR 200 H -0.30 0.13 0.15 -0.55 8.28 7.71 1itbB1 THR 200 HA -0.20 0.21 0.61 -0.75 4.39 4.25 1itbB1 THR 200 HB -0.09 0.05 -0.05 -0.04 4.32 4.19 1itbB1 THR 200 HG23 -0.38 0.08 -0.03 -0.04 1.22 0.85 1itbB1 LEU 201 H -0.01 0.45 -0.09 -0.55 8.37 8.17 1itbB1 LEU 201 HA -0.02 0.16 0.75 -0.75 4.35 4.49 1itbB1 LEU 201 HB2 0.01 -0.02 -0.16 -0.04 1.64 1.43 1itbB1 LEU 201 HB3 0.00 0.03 0.01 -0.04 1.64 1.63 1itbB1 LEU 201 HG 0.02 -0.06 -0.25 -0.04 1.64 1.31 1itbB1 LEU 201 HD13 0.02 0.02 -0.14 -0.04 0.93 0.79 1itbB1 LEU 201 HD23 0.01 0.02 -0.16 -0.04 0.89 0.72 1itbB1 GLU 202 H -0.01 0.13 0.09 -0.55 8.60 8.27 1itbB1 GLU 202 HA -0.01 0.00 0.42 -0.75 4.29 3.96 1itbB1 GLU 202 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.14 1itbB1 GLU 202 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 1itbB1 GLU 202 HG2 -0.00 0.25 -0.11 -0.04 2.34 2.44 1itbB1 GLU 202 HG3 -0.00 -0.10 0.08 -0.04 2.34 2.28 1itbB1 GLU 203 H -0.00 0.04 0.14 -0.55 8.60 8.23 1itbB1 GLU 203 HA -0.00 0.12 0.27 -0.75 4.29 3.92 1itbB1 GLU 203 HB2 -0.01 0.00 -0.05 -0.04 2.09 1.99 1itbB1 GLU 203 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.89 1itbB1 GLU 203 HG2 -0.01 -0.03 -0.58 -0.04 2.34 1.68 1itbB1 GLU 203 HG3 -0.01 0.11 -0.09 -0.04 2.34 2.30 1itbB1 ASN 204 H -0.00 0.19 0.05 -0.55 8.53 8.22 1itbB1 ASN 204 HD21 0.04 -0.04 -0.03 -0.04 7.03 6.96 1itbB1 ASN 204 HD22 0.04 -0.00 -0.02 -0.04 7.74 7.71 1itbB1 ASN 204 HA 0.00 0.12 0.75 -0.75 4.76 4.88 1itbB1 ASN 204 HB2 0.01 0.01 0.10 -0.04 2.88 2.96 1itbB1 ASN 204 HB3 0.02 -0.00 0.14 -0.04 2.79 2.90 1itbB1 LYS 205 H -0.01 0.23 0.00 -0.55 8.42 8.09 1itbB1 LYS 205 HA -0.05 0.17 0.66 -0.75 4.32 4.35 1itbB1 LYS 205 HB2 -0.02 -0.05 0.05 -0.04 1.87 1.81 1itbB1 LYS 205 HB3 -0.04 0.08 -0.03 -0.04 1.79 1.76 1itbB1 LYS 205 HG2 -0.02 0.03 -0.07 -0.04 1.46 1.35 1itbB1 LYS 205 HG3 -0.02 -0.04 -0.25 -0.04 1.46 1.11 1itbB1 LYS 205 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.61 1itbB1 LYS 205 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 1itbB1 LYS 205 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.97 1itbB1 LYS 205 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1itbB1 PRO 206 HA -0.22 0.02 0.62 -0.51 4.44 4.35 1itbB1 PRO 206 HB2 -0.98 0.02 -0.00 -0.04 2.28 1.27 1itbB1 PRO 206 HB3 -1.03 0.02 0.04 -0.04 2.02 1.01 1itbB1 PRO 206 HG2 -0.21 0.02 0.17 -0.04 2.03 1.98 1itbB1 PRO 206 HG3 -0.23 0.04 0.09 -0.04 2.03 1.89 1itbB1 PRO 206 HD2 -0.10 0.06 0.24 -0.04 3.68 3.84 1itbB1 PRO 206 HD3 -0.12 0.27 0.17 -0.04 3.65 3.93 1itbB1 THR 207 H 0.01 0.17 0.10 -0.55 8.28 8.01 1itbB1 THR 207 HA -0.03 0.15 0.78 -0.75 4.39 4.53 1itbB1 THR 207 HB 0.00 0.14 -0.09 -0.04 4.32 4.34 1itbB1 THR 207 HG23 -0.02 0.00 -0.14 -0.04 1.22 1.02 1itbB1 ARG 208 H 0.01 0.12 0.07 -0.55 8.46 8.10 1itbB1 ARG 208 HA 0.06 0.06 0.41 -0.75 4.34 4.12 1itbB1 ARG 208 HB2 0.02 0.14 -0.02 -0.04 1.90 2.01 1itbB1 ARG 208 HB3 0.04 0.04 0.03 -0.04 1.80 1.87 1itbB1 ARG 208 HG2 0.01 -0.08 0.11 -0.04 1.67 1.66 1itbB1 ARG 208 HG3 0.01 0.01 -0.02 -0.04 1.67 1.63 1itbB1 ARG 208 HD2 0.01 0.04 -0.01 -0.04 3.22 3.21 1itbB1 ARG 208 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1itbB1 PRO 209 HA 0.01 0.18 0.55 -0.51 4.44 4.67 1itbB1 PRO 209 HB2 0.00 -0.03 -0.19 -0.04 2.28 2.02 1itbB1 PRO 209 HB3 0.02 -0.03 -0.03 -0.04 2.02 1.94 1itbB1 PRO 209 HG2 0.01 0.02 -0.14 -0.04 2.03 1.88 1itbB1 PRO 209 HG3 0.03 -0.03 -0.29 -0.04 2.03 1.71 1itbB1 PRO 209 HD2 0.03 0.20 0.07 -0.04 3.68 3.95 1itbB1 PRO 209 HD3 0.04 0.08 0.06 -0.04 3.65 3.79 1itbB1 VAL 210 H -0.00 0.49 0.14 -0.55 8.24 8.31 1itbB1 VAL 210 HA -0.02 0.18 0.89 -0.75 4.13 4.42 1itbB1 VAL 210 HB -0.01 -0.00 0.24 -0.04 2.12 2.30 1itbB1 VAL 210 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.71 1itbB1 VAL 210 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.89 1itbB1 ILE 211 H -0.05 0.22 0.04 -0.55 8.25 7.91 1itbB1 ILE 211 HA -0.07 0.03 0.57 -0.75 4.18 3.96 1itbB1 ILE 211 HB -0.09 0.04 -0.01 -0.04 1.89 1.79 1itbB1 ILE 211 HG12 -0.12 -0.03 -0.19 -0.04 1.49 1.11 1itbB1 ILE 211 HG13 -0.08 0.01 -0.10 -0.04 1.21 1.00 1itbB1 ILE 211 HG23 -0.15 -0.01 -0.24 -0.04 0.93 0.49 1itbB1 ILE 211 HD13 -0.19 0.02 -0.30 -0.04 0.88 0.37 1itbB1 VAL 212 H -0.04 0.68 0.46 -0.55 8.24 8.78 1itbB1 VAL 212 HA -0.03 0.18 0.82 -0.75 4.13 4.35 1itbB1 VAL 212 HB -0.02 -0.04 0.11 -0.04 2.12 2.13 1itbB1 VAL 212 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 1itbB1 VAL 212 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.81 1itbB1 SER 213 H -0.03 0.13 0.20 -0.55 8.46 8.22 1itbB1 SER 213 HA -0.01 0.38 1.22 -0.75 4.49 5.32 1itbB1 SER 213 HB2 0.01 -0.04 0.02 -0.04 3.95 3.89 1itbB1 SER 213 HB3 0.03 0.09 0.08 -0.04 3.93 4.08 1itbB1 PRO 214 HA 0.06 0.20 0.66 -0.51 4.44 4.86 1itbB1 PRO 214 HB2 -0.15 0.03 0.01 -0.04 2.28 2.14 1itbB1 PRO 214 HB3 0.18 0.04 -0.09 -0.04 2.02 2.11 1itbB1 PRO 214 HG2 -0.35 -0.02 -0.05 -0.04 2.03 1.57 1itbB1 PRO 214 HG3 0.18 0.17 -0.14 -0.04 2.03 2.20 1itbB1 PRO 214 HD2 -0.13 0.10 0.05 -0.04 3.68 3.66 1itbB1 PRO 214 HD3 -0.03 -0.13 0.25 -0.04 3.65 3.70 1itbB1 ALA 215 H -0.04 0.47 -0.80 -0.55 8.40 7.48 1itbB1 ALA 215 HA -0.11 0.01 0.22 -0.75 4.34 3.71 1itbB1 ALA 215 HB3 -0.06 0.04 0.08 -0.04 1.41 1.44 1itbB1 ASN 216 H -0.25 0.41 0.48 -0.55 8.53 8.62 1itbB1 ASN 216 HD21 -0.14 0.10 0.06 -0.04 7.03 7.02 1itbB1 ASN 216 HD22 -0.15 0.07 -0.18 -0.04 7.74 7.44 1itbB1 ASN 216 HA -1.11 -0.03 0.46 -0.75 4.76 3.33 1itbB1 ASN 216 HB2 -0.27 0.11 0.11 -0.04 2.88 2.79 1itbB1 ASN 216 HB3 -0.66 -0.02 0.16 -0.04 2.79 2.22 1itbB1 GLU 217 H -0.10 0.40 0.01 -0.55 8.60 8.37 1itbB1 GLU 217 HA 0.04 0.21 0.87 -0.75 4.29 4.65 1itbB1 GLU 217 HB2 0.04 -0.14 0.21 -0.04 2.09 2.16 1itbB1 GLU 217 HB3 -0.01 0.13 -0.13 -0.04 1.99 1.94 1itbB1 GLU 217 HG2 0.05 -0.03 -0.08 -0.04 2.34 2.24 1itbB1 GLU 217 HG3 0.04 0.03 -0.07 -0.04 2.34 2.31 1itbB1 THR 218 H 0.08 0.20 0.19 -0.55 8.28 8.19 1itbB1 THR 218 HA 0.14 0.30 1.00 -0.75 4.39 5.08 1itbB1 THR 218 HB 0.09 0.04 -0.02 -0.04 4.32 4.39 1itbB1 THR 218 HG23 0.12 -0.00 -0.13 -0.04 1.22 1.16 1itbB1 MET 219 H 0.07 0.63 0.27 -0.55 8.47 8.90 1itbB1 MET 219 HA 0.04 0.12 0.87 -0.75 4.52 4.79 1itbB1 MET 219 HB2 0.03 0.02 -0.30 -0.04 2.15 1.86 1itbB1 MET 219 HB3 0.01 -0.04 -0.10 -0.04 2.03 1.85 1itbB1 MET 219 HG2 -0.01 0.12 -0.29 -0.04 2.63 2.41 1itbB1 MET 219 HG3 0.00 0.01 0.01 -0.04 2.56 2.54 1itbB1 MET 219 HE3 -0.02 0.00 -0.04 -0.04 2.10 2.00 1itbB1 GLU 220 H 0.03 0.14 0.12 -0.55 8.60 8.34 1itbB1 GLU 220 HA 0.08 0.42 0.60 -0.75 4.29 4.63 1itbB1 GLU 220 HB2 0.04 -0.03 0.13 -0.04 2.09 2.19 1itbB1 GLU 220 HB3 0.06 -0.04 -0.09 -0.04 1.99 1.88 1itbB1 GLU 220 HG2 0.08 0.18 -0.19 -0.04 2.34 2.36 1itbB1 GLU 220 HG3 0.06 -0.03 -0.09 -0.04 2.34 2.24 1itbB1 VAL 221 H 0.10 0.63 0.29 -0.55 8.24 8.71 1itbB1 VAL 221 HA 0.02 0.12 0.85 -0.75 4.13 4.37 1itbB1 VAL 221 HB -0.03 0.04 -0.18 -0.04 2.12 1.90 1itbB1 VAL 221 HG13 -0.06 -0.01 -0.37 -0.04 0.97 0.49 1itbB1 VAL 221 HG23 -0.13 0.01 -0.19 -0.04 0.95 0.61 1itbB1 ASP 222 H 0.04 0.15 0.10 -0.55 8.40 8.13 1itbB1 ASP 222 HA 0.12 0.10 0.60 -0.75 4.63 4.70 1itbB1 ASP 222 HB2 0.04 -0.02 0.16 -0.04 2.71 2.85 1itbB1 ASP 222 HB3 0.06 -0.04 0.08 -0.04 2.70 2.76 1itbB1 LEU 223 H 0.16 0.14 0.17 -0.55 8.37 8.29 1itbB1 LEU 223 HA 0.25 0.13 0.13 -0.75 4.35 4.11 1itbB1 LEU 223 HB2 0.23 0.02 0.08 -0.04 1.64 1.92 1itbB1 LEU 223 HB3 0.14 -0.05 0.08 -0.04 1.64 1.77 1itbB1 LEU 223 HG 0.10 0.04 -0.09 -0.04 1.64 1.65 1itbB1 LEU 223 HD13 0.20 0.02 -0.16 -0.04 0.93 0.95 1itbB1 LEU 223 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.95 1itbB1 GLY 224 H 0.07 -0.13 -0.52 -0.55 8.43 7.30 1itbB1 GLY 224 HA2 0.04 0.29 0.96 -0.51 4.01 4.79 1itbB1 GLY 224 HA3 0.03 -0.07 0.29 -0.51 4.01 3.75 1itbB1 SER 225 H 0.03 -0.12 0.02 -0.55 8.46 7.84 1itbB1 SER 225 HA -0.00 0.08 0.28 -0.75 4.49 4.09 1itbB1 SER 225 HB2 -0.01 -0.02 0.22 -0.04 3.95 4.10 1itbB1 SER 225 HB3 0.01 -0.07 0.16 -0.04 3.93 3.98 1itbB1 GLN 226 H -0.03 0.12 0.20 -0.55 8.47 8.21 1itbB1 GLN 226 HE21 -0.05 -0.03 -0.09 -0.04 6.97 6.76 1itbB1 GLN 226 HE22 -0.06 -0.01 -0.21 -0.04 7.69 7.37 1itbB1 GLN 226 HA -0.06 0.15 0.71 -0.75 4.36 4.41 1itbB1 GLN 226 HB2 -0.07 0.15 0.26 -0.04 2.15 2.46 1itbB1 GLN 226 HB3 -0.04 0.45 0.10 -0.04 2.02 2.48 1itbB1 GLN 226 HG2 -0.03 -0.07 0.10 -0.04 2.40 2.36 1itbB1 GLN 226 HG3 -0.04 -0.07 0.04 -0.04 2.39 2.27 1itbB1 ILE 227 H -0.14 0.41 0.25 -0.55 8.25 8.22 1itbB1 ILE 227 HA -0.10 0.19 0.85 -0.75 4.18 4.37 1itbB1 ILE 227 HB -0.15 -0.00 -0.02 -0.04 1.89 1.68 1itbB1 ILE 227 HG12 -0.19 -0.00 -0.11 -0.04 1.49 1.14 1itbB1 ILE 227 HG13 -0.30 -0.04 -0.27 -0.04 1.21 0.57 1itbB1 ILE 227 HG23 -0.08 0.00 -0.20 -0.04 0.93 0.61 1itbB1 ILE 227 HD13 -0.24 0.00 -0.18 -0.04 0.88 0.41 1itbB1 GLN 228 H -0.12 0.21 0.13 -0.55 8.47 8.14 1itbB1 GLN 228 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.82 1itbB1 GLN 228 HE22 -0.04 0.02 -0.10 -0.04 7.69 7.53 1itbB1 GLN 228 HA -0.20 0.32 1.02 -0.75 4.36 4.75 1itbB1 GLN 228 HB2 -0.08 -0.04 0.06 -0.04 2.15 2.05 1itbB1 GLN 228 HB3 -0.08 -0.02 -0.07 -0.04 2.02 1.81 1itbB1 GLN 228 HG2 -0.09 0.05 -0.12 -0.04 2.40 2.19 1itbB1 GLN 228 HG3 -0.09 0.01 -0.12 -0.04 2.39 2.15 1itbB1 LEU 229 H -0.35 0.73 0.30 -0.55 8.37 8.50 1itbB1 LEU 229 HA -0.15 0.13 0.81 -0.75 4.35 4.39 1itbB1 LEU 229 HB2 -0.81 0.01 0.12 -0.04 1.64 0.92 1itbB1 LEU 229 HB3 -0.78 0.01 -0.09 -0.04 1.64 0.73 1itbB1 LEU 229 HG -0.25 0.03 -0.06 -0.04 1.64 1.32 1itbB1 LEU 229 HD13 -0.27 0.02 -0.23 -0.04 0.93 0.41 1itbB1 LEU 229 HD23 -0.85 0.00 -0.07 -0.04 0.89 -0.07 1itbB1 ILE 230 H 0.06 0.20 0.09 -0.55 8.25 8.05 1itbB1 ILE 230 HA 0.24 0.29 1.13 -0.75 4.18 5.08 1itbB1 ILE 230 HB 0.06 0.00 0.01 -0.04 1.89 1.93 1itbB1 ILE 230 HG12 0.04 0.01 -0.26 -0.04 1.49 1.24 1itbB1 ILE 230 HG13 0.00 -0.04 -0.44 -0.04 1.21 0.69 1itbB1 ILE 230 HG23 0.08 -0.01 -0.32 -0.04 0.93 0.65 1itbB1 ILE 230 HD13 -0.00 0.01 -0.12 -0.04 0.88 0.73 1itbB1 CYS 231 H 0.33 0.63 0.23 -0.55 8.50 9.14 1itbB1 CYS 231 HA 0.00 0.10 0.81 -0.75 4.58 4.74 1itbB1 CYS 231 HB2 -0.75 0.03 -0.04 -0.04 2.97 2.17 1itbB1 CYS 231 HB3 -0.23 -0.04 0.08 -0.04 2.97 2.74 1itbB1 ASN 232 H -0.02 0.10 0.16 -0.55 8.53 8.23 1itbB1 ASN 232 HD21 0.00 0.03 -0.08 -0.04 7.03 6.93 1itbB1 ASN 232 HD22 0.00 -0.02 -0.06 -0.04 7.74 7.63 1itbB1 ASN 232 HA 0.01 0.38 1.01 -0.75 4.76 5.41 1itbB1 ASN 232 HB2 0.02 0.04 -0.04 -0.04 2.88 2.85 1itbB1 ASN 232 HB3 -0.00 -0.16 0.20 -0.04 2.79 2.78 1itbB1 VAL 233 H 0.00 0.66 0.27 -0.55 8.24 8.63 1itbB1 VAL 233 HA -0.03 0.19 1.06 -0.75 4.13 4.60 1itbB1 VAL 233 HB 0.00 -0.02 -0.00 -0.04 2.12 2.06 1itbB1 VAL 233 HG13 -0.00 0.01 -0.38 -0.04 0.97 0.55 1itbB1 VAL 233 HG23 -0.07 -0.01 -0.31 -0.04 0.95 0.52 1itbB1 THR 234 H -0.01 0.75 0.23 -0.55 8.28 8.70 1itbB1 THR 234 HA 0.01 0.35 0.97 -0.75 4.39 4.95 1itbB1 THR 234 HB -0.01 -0.00 0.20 -0.04 4.32 4.47 1itbB1 THR 234 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 1itbB1 GLY 235 H 0.01 0.69 0.15 -0.55 8.43 8.74 1itbB1 GLY 235 HA2 0.01 0.27 0.37 -0.51 4.01 4.15 1itbB1 GLY 235 HA3 0.01 -0.06 0.39 -0.51 4.01 3.84 1itbB1 GLN 236 H 0.02 0.13 0.12 -0.55 8.47 8.20 1itbB1 GLN 236 HE21 0.03 0.09 0.06 -0.04 6.97 7.11 1itbB1 GLN 236 HE22 0.04 0.03 0.07 -0.04 7.69 7.79 1itbB1 GLN 236 HA 0.02 0.35 0.65 -0.75 4.36 4.62 1itbB1 GLN 236 HB2 0.02 -0.07 0.05 -0.04 2.15 2.11 1itbB1 GLN 236 HB3 0.02 -0.05 0.17 -0.04 2.02 2.12 1itbB1 GLN 236 HG2 0.02 0.01 0.10 -0.04 2.40 2.48 1itbB1 GLN 236 HG3 0.03 0.09 0.11 -0.04 2.39 2.58 1itbB1 LEU 237 H 0.01 0.17 0.19 -0.55 8.37 8.20 1itbB1 LEU 237 HA 0.02 0.22 0.55 -0.75 4.35 4.39 1itbB1 LEU 237 HB2 0.01 -0.01 0.04 -0.04 1.64 1.64 1itbB1 LEU 237 HB3 0.01 0.04 0.08 -0.04 1.64 1.73 1itbB1 LEU 237 HG 0.02 0.04 -0.09 -0.04 1.64 1.57 1itbB1 LEU 237 HD13 0.01 -0.03 0.12 -0.04 0.93 0.99 1itbB1 LEU 237 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1itbB1 SER 238 H 0.01 -0.00 -0.20 -0.55 8.46 7.72 1itbB1 SER 238 HA -0.01 0.17 0.60 -0.75 4.49 4.50 1itbB1 SER 238 HB2 -0.01 0.00 0.10 -0.04 3.95 4.01 1itbB1 SER 238 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 1itbB1 ASP 239 H 0.02 0.11 -0.63 -0.55 8.40 7.35 1itbB1 ASP 239 HA 0.02 0.14 0.66 -0.75 4.63 4.70 1itbB1 ASP 239 HB2 0.03 0.33 0.01 -0.04 2.71 3.04 1itbB1 ASP 239 HB3 0.03 0.02 -0.10 -0.04 2.70 2.61 1itbB1 ILE 240 H 0.05 0.58 0.29 -0.55 8.25 8.62 1itbB1 ILE 240 HA 0.05 0.25 0.93 -0.75 4.18 4.66 1itbB1 ILE 240 HB 0.06 -0.06 0.03 -0.04 1.89 1.89 1itbB1 ILE 240 HG12 0.05 0.18 0.06 -0.04 1.49 1.74 1itbB1 ILE 240 HG13 0.22 -0.11 -0.07 -0.04 1.21 1.21 1itbB1 ILE 240 HG23 -0.04 0.03 -0.19 -0.04 0.93 0.69 1itbB1 ILE 240 HD13 -0.11 -0.01 -0.10 -0.04 0.88 0.62 1itbB1 ALA 241 H 0.18 0.21 0.09 -0.55 8.40 8.33 1itbB1 ALA 241 HA 0.07 0.45 0.86 -0.75 4.34 4.97 1itbB1 ALA 241 HB3 0.02 -0.01 -0.11 -0.04 1.41 1.26 1itbB1 TYR 242 H -0.12 0.53 0.26 -0.55 8.29 8.40 1itbB1 TYR 242 HA 0.14 0.14 0.81 -0.75 4.56 4.89 1itbB1 TYR 242 HB2 0.27 0.04 0.06 -0.04 3.06 3.39 1itbB1 TYR 242 HB3 0.31 0.05 -0.15 -0.04 2.98 3.15 1itbB1 TYR 242 HD2 0.13 -0.00 -0.26 -0.04 7.15 6.98 1itbB1 TYR 242 HE2 -0.02 -0.01 -0.17 -0.04 6.85 6.60 1itbB1 TRP 243 H 0.46 0.13 0.16 -0.55 7.97 8.16 1itbB1 TRP 243 HE1 -0.06 0.30 -0.03 -0.04 10.20 10.36 1itbB1 TRP 243 HA 0.10 0.34 1.02 -0.75 4.62 5.33 1itbB1 TRP 243 HB2 0.10 -0.07 0.03 -0.04 3.23 3.24 1itbB1 TRP 243 HB3 0.17 0.06 -0.06 -0.04 3.23 3.36 1itbB1 TRP 243 HD1 -0.06 -0.04 -0.17 -0.04 7.22 6.91 1itbB1 TRP 243 HE3 0.14 0.18 -0.35 -0.04 7.59 7.52 1itbB1 TRP 243 HZ2 -0.05 -0.08 -0.57 -0.04 7.44 6.69 1itbB1 TRP 243 HZ3 0.09 0.27 -0.32 -0.04 7.13 7.13 1itbB1 TRP 243 HH2 -0.02 0.00 -0.21 -0.04 7.19 6.92 1itbB1 LYS 244 H 0.53 0.75 0.34 -0.55 8.42 9.50 1itbB1 LYS 244 HA 0.37 0.17 0.54 -0.75 4.32 4.65 1itbB1 LYS 244 HB2 0.68 0.00 -0.15 -0.04 1.87 2.36 1itbB1 LYS 244 HB3 0.34 -0.08 -0.23 -0.04 1.79 1.78 1itbB1 LYS 244 HG2 0.21 -0.09 -0.72 -0.04 1.46 0.82 1itbB1 LYS 244 HG3 0.33 0.06 -0.28 -0.04 1.46 1.53 1itbB1 LYS 244 HD2 0.04 0.00 -0.18 -0.04 1.69 1.51 1itbB1 LYS 244 HD3 -0.25 -0.01 -0.22 -0.04 1.68 1.17 1itbB1 LYS 244 HE2 0.08 -0.11 -0.55 -0.04 2.99 2.37 1itbB1 LYS 244 HE3 0.01 0.08 -0.25 -0.04 2.99 2.79 1itbB1 TRP 245 H 0.36 0.83 0.17 -0.55 7.97 8.78 1itbB1 TRP 245 HE1 -0.35 0.33 -0.00 -0.04 10.20 10.13 1itbB1 TRP 245 HA -0.01 0.16 0.90 -0.75 4.62 4.91 1itbB1 TRP 245 HB2 0.02 -0.01 -0.01 -0.04 3.23 3.19 1itbB1 TRP 245 HB3 0.03 0.01 0.07 -0.04 3.23 3.30 1itbB1 TRP 245 HD1 -1.48 -0.02 -0.37 -0.04 7.22 5.31 1itbB1 TRP 245 HE3 0.06 0.01 -0.04 -0.04 7.59 7.58 1itbB1 TRP 245 HZ2 0.14 0.10 -0.29 -0.04 7.44 7.35 1itbB1 TRP 245 HZ3 0.11 -0.01 -0.03 -0.04 7.13 7.16 1itbB1 TRP 245 HH2 0.09 -0.05 -0.08 -0.04 7.19 7.12 1itbB1 ASN 246 H -0.52 0.33 0.07 -0.55 8.53 7.87 1itbB1 ASN 246 HD21 -0.54 -0.01 -0.01 -0.04 7.03 6.43 1itbB1 ASN 246 HD22 -1.27 0.00 0.01 -0.04 7.74 6.43 1itbB1 ASN 246 HA -0.68 0.04 0.34 -0.75 4.76 3.71 1itbB1 ASN 246 HB2 -1.62 0.01 -0.02 -0.04 2.88 1.21 1itbB1 ASN 246 HB3 -2.41 0.12 -0.40 -0.04 2.79 0.05 1itbB1 GLY 247 H -0.17 0.08 -0.07 -0.55 8.43 7.72 1itbB1 GLY 247 HA2 -0.05 -0.00 0.23 -0.51 4.01 3.68 1itbB1 GLY 247 HA3 -0.13 0.08 0.27 -0.51 4.01 3.72 1itbB1 SER 248 H -0.02 0.18 -0.86 -0.55 8.46 7.21 1itbB1 SER 248 HA 0.06 0.13 0.94 -0.75 4.49 4.86 1itbB1 SER 248 HB2 0.05 0.15 -0.01 -0.04 3.95 4.09 1itbB1 SER 248 HB3 0.12 0.10 -0.09 -0.04 3.93 4.02 1itbB1 VAL 249 H 0.11 0.12 0.12 -0.55 8.24 8.04 1itbB1 VAL 249 HA 0.26 0.15 0.48 -0.75 4.13 4.27 1itbB1 VAL 249 HB 0.12 -0.01 -0.08 -0.04 2.12 2.10 1itbB1 VAL 249 HG13 0.22 0.04 0.07 -0.04 0.97 1.25 1itbB1 VAL 249 HG23 0.11 0.00 0.02 -0.04 0.95 1.04 1itbB1 ILE 250 H 0.25 0.26 0.16 -0.55 8.25 8.38 1itbB1 ILE 250 HA 0.17 0.07 0.64 -0.75 4.18 4.31 1itbB1 ILE 250 HB 0.18 -0.02 0.10 -0.04 1.89 2.10 1itbB1 ILE 250 HG12 0.05 -0.03 -0.11 -0.04 1.49 1.35 1itbB1 ILE 250 HG13 0.20 0.04 -0.09 -0.04 1.21 1.32 1itbB1 ILE 250 HG23 0.05 -0.00 -0.26 -0.04 0.93 0.67 1itbB1 ILE 250 HD13 0.33 0.02 -0.25 -0.04 0.88 0.94 1itbB1 ASP 251 H 0.11 0.14 0.16 -0.55 8.40 8.26 1itbB1 ASP 251 HA 0.08 0.09 0.57 -0.75 4.63 4.61 1itbB1 ASP 251 HB2 0.08 0.10 0.08 -0.04 2.71 2.92 1itbB1 ASP 251 HB3 0.06 0.00 -0.04 -0.04 2.70 2.69 1itbB1 GLU 252 H 0.05 0.14 0.19 -0.55 8.60 8.43 1itbB1 GLU 252 HA 0.05 0.14 0.53 -0.75 4.29 4.25 1itbB1 GLU 252 HB2 0.04 0.01 0.18 -0.04 2.09 2.28 1itbB1 GLU 252 HB3 0.03 -0.03 0.10 -0.04 1.99 2.05 1itbB1 GLU 252 HG2 0.03 0.03 -0.00 -0.04 2.34 2.35 1itbB1 GLU 252 HG3 0.04 0.03 0.11 -0.04 2.34 2.48 1itbB1 ASP 253 H 0.04 -0.03 -0.13 -0.55 8.40 7.74 1itbB1 ASP 253 HA 0.02 0.25 0.66 -0.75 4.63 4.80 1itbB1 ASP 253 HB2 0.03 -0.05 0.08 -0.04 2.71 2.73 1itbB1 ASP 253 HB3 0.02 0.03 0.17 -0.04 2.70 2.88 1itbB1 ASP 254 H 0.03 0.37 -0.76 -0.55 8.40 7.50 1itbB1 ASP 254 HA 0.04 0.09 0.68 -0.75 4.63 4.69 1itbB1 ASP 254 HB2 0.06 -0.13 0.13 -0.04 2.71 2.73 1itbB1 ASP 254 HB3 0.03 0.38 0.22 -0.04 2.70 3.29 1itbB1 PRO 255 HA 0.01 0.20 0.62 -0.51 4.44 4.75 1itbB1 PRO 255 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 1itbB1 PRO 255 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1itbB1 PRO 255 HG2 0.03 -0.03 0.10 -0.04 2.03 2.08 1itbB1 PRO 255 HG3 0.02 0.05 0.09 -0.04 2.03 2.14 1itbB1 PRO 255 HD2 0.04 0.03 0.31 -0.04 3.68 4.02 1itbB1 PRO 255 HD3 0.03 0.31 0.17 -0.04 3.65 4.11 1itbB1 VAL 256 H 0.02 -0.03 -0.06 -0.55 8.24 7.62 1itbB1 VAL 256 HA -0.01 0.28 1.05 -0.75 4.13 4.70 1itbB1 VAL 256 HB 0.04 -0.12 0.18 -0.04 2.12 2.17 1itbB1 VAL 256 HG13 0.02 0.02 -0.10 -0.04 0.97 0.88 1itbB1 VAL 256 HG23 0.13 -0.00 -0.00 -0.04 0.95 1.03 1itbB1 LEU 257 H -0.02 -0.09 0.05 -0.55 8.37 7.76 1itbB1 LEU 257 HA -0.18 0.36 1.05 -0.75 4.35 4.83 1itbB1 LEU 257 HB2 -0.02 -0.05 0.11 -0.04 1.64 1.65 1itbB1 LEU 257 HB3 -0.11 0.00 0.00 -0.04 1.64 1.49 1itbB1 LEU 257 HG -0.11 -0.10 -0.06 -0.04 1.64 1.33 1itbB1 LEU 257 HD13 -0.14 0.00 -0.03 -0.04 0.93 0.72 1itbB1 LEU 257 HD23 -0.58 0.04 -0.10 -0.04 0.89 0.21 1itbB1 GLY 258 H -0.15 0.28 0.25 -0.55 8.43 8.26 1itbB1 GLY 258 HA2 -0.03 0.11 0.70 -0.51 4.01 4.28 1itbB1 GLY 258 HA3 -0.05 0.09 0.29 -0.51 4.01 3.83 1itbB1 GLU 259 H -0.03 0.15 0.17 -0.55 8.60 8.35 1itbB1 GLU 259 HA -0.14 0.48 1.10 -0.75 4.29 4.98 1itbB1 GLU 259 HB2 -0.21 -0.00 0.06 -0.04 2.09 1.90 1itbB1 GLU 259 HB3 -0.58 -0.02 0.03 -0.04 1.99 1.38 1itbB1 GLU 259 HG2 0.00 0.02 -0.13 -0.04 2.34 2.19 1itbB1 GLU 259 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 1itbB1 ASP 260 H -0.22 0.37 0.24 -0.55 8.40 8.24 1itbB1 ASP 260 HA -0.11 0.12 0.81 -0.75 4.63 4.70 1itbB1 ASP 260 HB2 -0.02 0.06 -0.14 -0.04 2.71 2.56 1itbB1 ASP 260 HB3 0.07 -0.09 0.20 -0.04 2.70 2.84 1itbB1 TYR 261 H 0.06 0.15 0.14 -0.55 8.29 8.10 1itbB1 TYR 261 HA -0.03 0.26 1.30 -0.75 4.56 5.34 1itbB1 TYR 261 HB2 -0.08 -0.01 0.11 -0.04 3.06 3.03 1itbB1 TYR 261 HB3 -0.02 0.07 0.10 -0.04 2.98 3.09 1itbB1 TYR 261 HD2 0.02 0.06 0.07 -0.04 7.15 7.26 1itbB1 TYR 261 HE2 0.09 0.04 0.04 -0.04 6.85 6.99 1itbB1 TYR 262 H 0.18 0.56 0.46 -0.55 8.29 8.95 1itbB1 TYR 262 HA 0.07 0.14 0.88 -0.75 4.56 4.90 1itbB1 TYR 262 HB2 0.05 0.02 0.08 -0.04 3.06 3.17 1itbB1 TYR 262 HB3 0.04 -0.01 0.08 -0.04 2.98 3.05 1itbB1 TYR 262 HD2 0.04 0.04 -0.04 -0.04 7.15 7.14 1itbB1 TYR 262 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.75 1itbB1 SER 263 H 0.19 0.26 0.25 -0.55 8.46 8.61 1itbB1 SER 263 HA 0.09 0.26 0.83 -0.75 4.49 4.93 1itbB1 SER 263 HB2 0.06 -0.04 0.00 -0.04 3.95 3.93 1itbB1 SER 263 HB3 0.05 -0.05 -0.04 -0.04 3.93 3.84 1itbB1 VAL 264 H 0.05 0.46 0.14 -0.55 8.24 8.35 1itbB1 VAL 264 HA 0.04 0.12 0.86 -0.75 4.13 4.39 1itbB1 VAL 264 HB 0.02 -0.05 0.13 -0.04 2.12 2.19 1itbB1 VAL 264 HG13 0.02 0.03 0.01 -0.04 0.97 0.99 1itbB1 VAL 264 HG23 0.04 0.05 -0.25 -0.04 0.95 0.75 1itbB1 GLU 265 H 0.02 0.16 0.09 -0.55 8.60 8.32 1itbB1 GLU 265 HA 0.02 0.03 0.53 -0.75 4.29 4.12 1itbB1 GLU 265 HB2 0.02 0.01 0.08 -0.04 2.09 2.15 1itbB1 GLU 265 HB3 0.01 0.02 0.05 -0.04 1.99 2.02 1itbB1 GLU 265 HG2 0.01 0.09 -0.27 -0.04 2.34 2.13 1itbB1 GLU 265 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1itbB1 ASN 266 H 0.01 0.13 0.14 -0.55 8.53 8.26 1itbB1 ASN 266 HD21 0.00 -0.07 0.01 -0.04 7.03 6.93 1itbB1 ASN 266 HD22 0.00 0.35 0.10 -0.04 7.74 8.15 1itbB1 ASN 266 HA 0.01 0.18 0.67 -0.75 4.76 4.86 1itbB1 ASN 266 HB2 0.01 0.17 0.16 -0.04 2.88 3.18 1itbB1 ASN 266 HB3 0.01 0.07 -0.13 -0.04 2.79 2.69 1itbB1 PRO 267 HA 0.01 0.07 0.36 -0.51 4.44 4.37 1itbB1 PRO 267 HB2 0.00 -0.00 0.04 -0.04 2.28 2.28 1itbB1 PRO 267 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 1itbB1 PRO 267 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1itbB1 PRO 267 HG3 0.01 0.06 0.05 -0.04 2.03 2.10 1itbB1 PRO 267 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 1itbB1 PRO 267 HD3 0.01 0.55 0.41 -0.04 3.65 4.58 1itbB1 ALA 268 H 0.00 0.09 -0.29 -0.55 8.40 7.66 1itbB1 ALA 268 HA 0.00 0.14 0.52 -0.75 4.34 4.25 1itbB1 ALA 268 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 1itbB1 ASN 269 H 0.00 0.16 -0.44 -0.55 8.53 7.70 1itbB1 ASN 269 HD21 -0.00 0.03 -0.09 -0.04 7.03 6.93 1itbB1 ASN 269 HD22 -0.00 0.03 -0.06 -0.04 7.74 7.67 1itbB1 ASN 269 HA 0.00 0.09 0.50 -0.75 4.76 4.60 1itbB1 ASN 269 HB2 0.00 0.17 -0.23 -0.04 2.88 2.78 1itbB1 ASN 269 HB3 0.00 0.01 0.02 -0.04 2.79 2.79 1itbB1 LYS 270 H 0.00 0.23 0.02 -0.55 8.42 8.12 1itbB1 LYS 270 HA 0.01 0.08 0.44 -0.75 4.32 4.09 1itbB1 LYS 270 HB2 0.01 -0.05 0.13 -0.04 1.87 1.91 1itbB1 LYS 270 HB3 0.01 0.10 0.09 -0.04 1.79 1.95 1itbB1 LYS 270 HG2 0.01 0.04 -0.01 -0.04 1.46 1.46 1itbB1 LYS 270 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 1itbB1 LYS 270 HD2 0.01 0.06 -0.11 -0.04 1.69 1.60 1itbB1 LYS 270 HD3 0.01 0.05 -0.74 -0.04 1.68 0.96 1itbB1 LYS 270 HE2 0.01 0.05 -0.02 -0.04 2.99 2.98 1itbB1 LYS 270 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 1itbB1 ARG 271 H 0.00 0.08 -0.60 -0.55 8.46 7.39 1itbB1 ARG 271 HA 0.01 0.05 0.54 -0.75 4.34 4.19 1itbB1 ARG 271 HB2 0.00 0.07 -0.13 -0.04 1.90 1.80 1itbB1 ARG 271 HB3 0.01 0.04 0.06 -0.04 1.80 1.87 1itbB1 ARG 271 HG2 0.00 -0.03 -0.07 -0.04 1.67 1.53 1itbB1 ARG 271 HG3 0.00 -0.06 -0.05 -0.04 1.67 1.52 1itbB1 ARG 271 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.15 1itbB1 ARG 271 HD3 -0.00 0.03 -0.04 -0.04 3.22 3.16 1itbB1 ARG 272 H 0.01 0.34 -0.47 -0.55 8.46 7.79 1itbB1 ARG 272 HA 0.01 0.18 0.56 -0.75 4.34 4.33 1itbB1 ARG 272 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 1itbB1 ARG 272 HB3 0.00 -0.03 0.19 -0.04 1.80 1.92 1itbB1 ARG 272 HG2 0.00 0.08 -0.01 -0.04 1.67 1.70 1itbB1 ARG 272 HG3 0.00 -0.04 -0.28 -0.04 1.67 1.31 1itbB1 ARG 272 HD2 -0.00 -0.05 -0.04 -0.04 3.22 3.09 1itbB1 ARG 272 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1itbB1 SER 273 H 0.01 0.42 -0.14 -0.55 8.46 8.20 1itbB1 SER 273 HA 0.01 0.07 0.84 -0.75 4.49 4.66 1itbB1 SER 273 HB2 0.02 0.14 -0.01 -0.04 3.95 4.06 1itbB1 SER 273 HB3 0.02 0.13 0.13 -0.04 3.93 4.18 1itbB1 THR 274 H 0.02 0.42 0.26 -0.55 8.28 8.43 1itbB1 THR 274 HA 0.02 0.43 1.35 -0.75 4.39 5.44 1itbB1 THR 274 HB 0.02 0.06 0.01 -0.04 4.32 4.37 1itbB1 THR 274 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 1itbB1 LEU 275 H 0.03 0.53 0.31 -0.55 8.37 8.69 1itbB1 LEU 275 HA 0.08 0.18 0.88 -0.75 4.35 4.74 1itbB1 LEU 275 HB2 0.04 -0.13 0.03 -0.04 1.64 1.54 1itbB1 LEU 275 HB3 0.08 0.03 0.04 -0.04 1.64 1.75 1itbB1 LEU 275 HG 0.03 -0.05 -0.18 -0.04 1.64 1.40 1itbB1 LEU 275 HD13 0.03 -0.01 -0.35 -0.04 0.93 0.56 1itbB1 LEU 275 HD23 0.04 0.03 -0.06 -0.04 0.89 0.86 1itbB1 ILE 276 H 0.15 0.62 0.22 -0.55 8.25 8.69 1itbB1 ILE 276 HA 0.09 0.33 1.04 -0.75 4.18 4.89 1itbB1 ILE 276 HB 0.20 -0.07 0.05 -0.04 1.89 2.03 1itbB1 ILE 276 HG12 0.07 -0.00 -0.51 -0.04 1.49 1.01 1itbB1 ILE 276 HG13 0.03 -0.02 -0.15 -0.04 1.21 1.02 1itbB1 ILE 276 HG23 0.12 -0.01 -0.23 -0.04 0.93 0.77 1itbB1 ILE 276 HD13 0.03 0.05 -0.04 -0.04 0.88 0.89 1itbB1 THR 277 H 0.11 0.54 0.22 -0.55 8.28 8.60 1itbB1 THR 277 HA 0.07 0.26 1.13 -0.75 4.39 5.09 1itbB1 THR 277 HB 0.07 -0.12 0.09 -0.04 4.32 4.33 1itbB1 THR 277 HG23 -0.12 -0.02 -0.06 -0.04 1.22 0.98 1itbB1 VAL 278 H 0.06 0.72 0.33 -0.55 8.24 8.80 1itbB1 VAL 278 HA 0.11 0.19 0.89 -0.75 4.13 4.57 1itbB1 VAL 278 HB 0.07 -0.00 0.15 -0.04 2.12 2.30 1itbB1 VAL 278 HG13 -0.02 -0.00 -0.25 -0.04 0.97 0.65 1itbB1 VAL 278 HG23 0.14 0.01 -0.13 -0.04 0.95 0.92 1itbB1 LEU 279 H -0.15 0.78 0.38 -0.55 8.37 8.84 1itbB1 LEU 279 HA -0.29 0.19 0.81 -0.75 4.35 4.30 1itbB1 LEU 279 HB2 -1.42 0.03 0.08 -0.04 1.64 0.29 1itbB1 LEU 279 HB3 -0.92 -0.11 0.19 -0.04 1.64 0.75 1itbB1 LEU 279 HG -1.01 -0.04 -0.08 -0.04 1.64 0.47 1itbB1 LEU 279 HD13 -1.34 -0.01 -0.11 -0.04 0.93 -0.57 1itbB1 LEU 279 HD23 -0.35 0.02 -0.11 -0.04 0.89 0.41 1itbB1 ASN 280 H -0.22 0.67 0.30 -0.55 8.53 8.73 1itbB1 ASN 280 HD21 -0.04 -0.06 -0.19 -0.04 7.03 6.70 1itbB1 ASN 280 HD22 -0.09 0.22 -0.10 -0.04 7.74 7.73 1itbB1 ASN 280 HA -0.21 0.20 1.06 -0.75 4.76 5.05 1itbB1 ASN 280 HB2 -0.11 0.01 0.13 -0.04 2.88 2.87 1itbB1 ASN 280 HB3 -0.11 0.02 -0.04 -0.04 2.79 2.62 1itbB1 ILE 281 H -0.27 0.65 0.25 -0.55 8.25 8.33 1itbB1 ILE 281 HA -0.25 0.30 0.86 -0.75 4.18 4.34 1itbB1 ILE 281 HB -0.28 -0.11 0.12 -0.04 1.89 1.58 1itbB1 ILE 281 HG12 -0.71 0.00 -0.19 -0.04 1.49 0.55 1itbB1 ILE 281 HG13 -0.58 0.04 -0.17 -0.04 1.21 0.46 1itbB1 ILE 281 HG23 -0.32 -0.01 -0.13 -0.04 0.93 0.43 1itbB1 ILE 281 HD13 -1.08 -0.01 -0.10 -0.04 0.88 -0.35 1itbB1 SER 282 H -0.09 0.58 0.20 -0.55 8.46 8.61 1itbB1 SER 282 HA -0.06 0.05 0.61 -0.75 4.49 4.34 1itbB1 SER 282 HB2 -0.03 -0.02 0.03 -0.04 3.95 3.89 1itbB1 SER 282 HB3 -0.04 0.02 0.07 -0.04 3.93 3.93 1itbB1 GLU 283 H -0.00 0.06 -0.06 -0.55 8.60 8.05 1itbB1 GLU 283 HA 0.00 0.44 0.67 -0.75 4.29 4.65 1itbB1 GLU 283 HB2 0.00 0.00 -0.11 -0.04 2.09 1.94 1itbB1 GLU 283 HB3 0.02 -0.14 0.07 -0.04 1.99 1.89 1itbB1 GLU 283 HG2 0.01 0.18 -0.20 -0.04 2.34 2.29 1itbB1 GLU 283 HG3 0.01 0.08 0.09 -0.04 2.34 2.48 1itbB1 ILE 284 H 0.02 0.75 -0.03 -0.55 8.25 8.45 1itbB1 ILE 284 HA 0.28 -0.10 0.53 -0.75 4.18 4.13 1itbB1 ILE 284 HB 0.04 0.09 -0.20 -0.04 1.89 1.78 1itbB1 ILE 284 HG12 -0.07 -0.08 -0.14 -0.04 1.49 1.16 1itbB1 ILE 284 HG13 -0.03 0.10 -0.18 -0.04 1.21 1.06 1itbB1 ILE 284 HG23 -0.06 -0.02 -0.26 -0.04 0.93 0.55 1itbB1 ILE 284 HD13 -0.06 -0.03 -0.32 -0.04 0.88 0.43 1itbB1 GLU 285 H -0.22 0.05 0.19 -0.55 8.60 8.08 1itbB1 GLU 285 HA -0.08 0.29 0.87 -0.75 4.29 4.62 1itbB1 GLU 285 HB2 -0.98 -0.06 0.11 -0.04 2.09 1.11 1itbB1 GLU 285 HB3 -0.29 -0.11 0.15 -0.04 1.99 1.69 1itbB1 GLU 285 HG2 -0.10 0.07 -0.09 -0.04 2.34 2.18 1itbB1 GLU 285 HG3 -0.11 0.27 -0.16 -0.04 2.34 2.30 1itbB1 SER 286 H -0.05 0.20 0.15 -0.55 8.46 8.22 1itbB1 SER 286 HA 0.19 0.12 0.35 -0.75 4.49 4.38 1itbB1 SER 286 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 1itbB1 SER 286 HB3 0.07 0.05 0.01 -0.04 3.93 4.01 1itbB1 ARG 287 H -0.14 0.06 -0.21 -0.55 8.46 7.61 1itbB1 ARG 287 HA 0.13 0.10 0.44 -0.75 4.34 4.26 1itbB1 ARG 287 HB2 0.35 0.06 0.03 -0.04 1.90 2.30 1itbB1 ARG 287 HB3 0.07 0.02 0.08 -0.04 1.80 1.93 1itbB1 ARG 287 HG2 -0.41 -0.11 0.01 -0.04 1.67 1.12 1itbB1 ARG 287 HG3 -0.86 0.04 -0.05 -0.04 1.67 0.76 1itbB1 ARG 287 HD2 0.27 0.05 -0.02 -0.04 3.22 3.47 1itbB1 ARG 287 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1itbB1 PHE 288 H -0.47 0.26 -0.30 -0.55 8.34 7.28 1itbB1 PHE 288 HA 0.04 0.08 0.33 -0.75 4.62 4.32 1itbB1 PHE 288 HB2 -0.30 0.11 0.01 -0.04 3.15 2.94 1itbB1 PHE 288 HB3 -0.07 0.01 0.10 -0.04 3.06 3.06 1itbB1 PHE 288 HD2 -0.81 0.03 0.01 -0.04 7.28 6.47 1itbB1 PHE 288 HE2 -0.75 0.15 0.04 -0.04 7.38 6.78 1itbB1 PHE 288 HZ -0.28 -0.01 0.00 -0.04 7.32 6.99 1itbB1 TYR 289 H 0.23 0.26 -0.58 -0.55 8.29 7.65 1itbB1 TYR 289 HA 0.02 0.26 0.63 -0.75 4.56 4.72 1itbB1 TYR 289 HB2 0.01 0.11 0.02 -0.04 3.06 3.16 1itbB1 TYR 289 HB3 -0.02 -0.04 0.05 -0.04 2.98 2.93 1itbB1 TYR 289 HD2 -0.25 0.07 -0.17 -0.04 7.15 6.76 1itbB1 TYR 289 HE2 -0.32 0.06 -0.46 -0.04 6.85 6.08 1itbB1 LYS 290 H 0.19 0.35 -0.09 -0.55 8.42 8.31 1itbB1 LYS 290 HA -0.05 0.10 0.65 -0.75 4.32 4.26 1itbB1 LYS 290 HB2 0.04 0.11 0.19 -0.04 1.87 2.16 1itbB1 LYS 290 HB3 -0.34 -0.05 0.02 -0.04 1.79 1.38 1itbB1 LYS 290 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1itbB1 LYS 290 HG3 0.10 0.03 0.05 -0.04 1.46 1.61 1itbB1 LYS 290 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.65 1itbB1 LYS 290 HD3 0.11 -0.03 0.05 -0.04 1.68 1.76 1itbB1 LYS 290 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 1itbB1 LYS 290 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 1itbB1 HIS 291 H 0.19 0.21 0.00 -0.55 8.41 8.26 1itbB1 HIS 291 HA -0.10 0.23 0.90 -0.75 4.63 4.90 1itbB1 HIS 291 HB2 -0.51 -0.03 0.04 -0.04 3.26 2.71 1itbB1 HIS 291 HB3 -0.42 -0.03 0.08 -0.04 3.20 2.78 1itbB1 HIS 291 HD2 -0.15 0.01 0.04 -0.04 6.97 6.83 1itbB1 HIS 291 HE1 -0.09 -0.02 -0.04 -0.04 7.75 7.56 1itbB1 PRO 292 HA 0.08 0.20 0.76 -0.51 4.44 4.97 1itbB1 PRO 292 HB2 -0.09 -0.03 -0.20 -0.04 2.28 1.93 1itbB1 PRO 292 HB3 -0.31 0.04 -0.04 -0.04 2.02 1.67 1itbB1 PRO 292 HG2 -0.15 -0.06 -0.03 -0.04 2.03 1.76 1itbB1 PRO 292 HG3 -0.53 0.06 -0.00 -0.04 2.03 1.52 1itbB1 PRO 292 HD2 -0.06 0.01 0.21 -0.04 3.68 3.80 1itbB1 PRO 292 HD3 -0.13 0.22 0.16 -0.04 3.65 3.87 1itbB1 PHE 293 H 0.37 0.63 0.35 -0.55 8.34 9.14 1itbB1 PHE 293 HA 0.42 0.08 0.87 -0.75 4.62 5.24 1itbB1 PHE 293 HB2 0.02 0.05 0.29 -0.04 3.15 3.47 1itbB1 PHE 293 HB3 -0.09 -0.00 0.06 -0.04 3.06 2.98 1itbB1 PHE 293 HD2 -0.06 0.04 0.03 -0.04 7.28 7.24 1itbB1 PHE 293 HE2 -0.63 -0.01 -0.02 -0.04 7.38 6.68 1itbB1 PHE 293 HZ -2.25 -0.05 -0.03 -0.04 7.32 4.95 1itbB1 THR 294 H 0.36 0.42 0.32 -0.55 8.28 8.83 1itbB1 THR 294 HA 0.16 0.19 0.99 -0.75 4.39 4.98 1itbB1 THR 294 HB -0.28 -0.03 -0.03 -0.04 4.32 3.94 1itbB1 THR 294 HG23 -0.22 -0.02 -0.12 -0.04 1.22 0.81 1itbB1 CYS 295 H -0.42 0.65 0.38 -0.55 8.50 8.56 1itbB1 CYS 295 HA -0.80 0.22 1.02 -0.75 4.58 4.26 1itbB1 CYS 295 HB2 -2.08 -0.01 -0.08 -0.04 2.97 0.76 1itbB1 CYS 295 HB3 -0.68 0.04 0.11 -0.04 2.97 2.40 1itbB1 PHE 296 H -0.48 0.71 0.30 -0.55 8.34 8.32 1itbB1 PHE 296 HA -0.25 0.46 1.18 -0.75 4.62 5.25 1itbB1 PHE 296 HB2 -1.20 -0.03 0.06 -0.04 3.15 1.94 1itbB1 PHE 296 HB3 -0.33 -0.01 -0.09 -0.04 3.06 2.59 1itbB1 PHE 296 HD2 -0.26 0.08 -0.16 -0.04 7.28 6.90 1itbB1 PHE 296 HE2 -0.01 -0.02 -0.16 -0.04 7.38 7.15 1itbB1 PHE 296 HZ -0.01 -0.02 -0.14 -0.04 7.32 7.11 1itbB1 ALA 297 H -0.03 0.62 0.33 -0.55 8.40 8.77 1itbB1 ALA 297 HA 0.01 0.37 0.94 -0.75 4.34 4.91 1itbB1 ALA 297 HB3 -0.03 -0.02 -0.03 -0.04 1.41 1.29 1itbB1 LYS 298 H 0.11 0.48 0.18 -0.55 8.42 8.64 1itbB1 LYS 298 HA 0.06 0.32 1.00 -0.75 4.32 4.95 1itbB1 LYS 298 HB2 0.14 -0.03 -0.21 -0.04 1.87 1.73 1itbB1 LYS 298 HB3 0.24 -0.02 -0.07 -0.04 1.79 1.89 1itbB1 LYS 298 HG2 0.03 -0.02 -0.31 -0.04 1.46 1.12 1itbB1 LYS 298 HG3 0.04 0.04 -0.04 -0.04 1.46 1.46 1itbB1 LYS 298 HD2 0.01 0.02 -0.11 -0.04 1.69 1.56 1itbB1 LYS 298 HD3 0.05 -0.03 -0.10 -0.04 1.68 1.57 1itbB1 LYS 298 HE2 0.24 -0.02 -0.13 -0.04 2.99 3.04 1itbB1 LYS 298 HE3 -0.00 -0.00 -0.13 -0.04 2.99 2.82 1itbB1 ASN 299 H 0.02 0.40 0.12 -0.55 8.53 8.53 1itbB1 ASN 299 HD21 0.15 0.10 -0.23 -0.04 7.03 7.00 1itbB1 ASN 299 HD22 0.09 -0.02 -0.02 -0.04 7.74 7.74 1itbB1 ASN 299 HA -0.02 0.16 0.43 -0.75 4.76 4.57 1itbB1 ASN 299 HB2 -0.03 -0.06 0.15 -0.04 2.88 2.90 1itbB1 ASN 299 HB3 0.02 0.10 -0.01 -0.04 2.79 2.87 1itbB1 THR 300 H -0.19 0.20 0.11 -0.55 8.28 7.85 1itbB1 THR 300 HA -0.13 0.10 0.34 -0.75 4.39 3.95 1itbB1 THR 300 HB -0.20 0.04 0.11 -0.04 4.32 4.23 1itbB1 THR 300 HG23 -0.13 0.01 0.06 -0.04 1.22 1.12 1itbB1 HIS 301 H -0.27 0.03 -0.46 -0.55 8.41 7.16 1itbB1 HIS 301 HA -0.00 0.19 0.64 -0.75 4.63 4.70 1itbB1 HIS 301 HB2 0.00 0.03 -0.08 -0.04 3.26 3.17 1itbB1 HIS 301 HB3 -0.00 0.04 0.08 -0.04 3.20 3.28 1itbB1 HIS 301 HD2 -0.01 0.07 -0.11 -0.04 6.97 6.88 1itbB1 HIS 301 HE1 -0.00 0.04 -0.04 -0.04 7.75 7.70 1itbB1 GLY 302 H 0.00 0.25 -0.41 -0.55 8.43 7.73 1itbB1 GLY 302 HA2 0.02 -0.06 0.36 -0.51 4.01 3.83 1itbB1 GLY 302 HA3 0.04 0.26 0.88 -0.51 4.01 4.68 1itbB1 ILE 303 H 0.03 0.05 0.16 -0.55 8.25 7.95 1itbB1 ILE 303 HA 0.06 0.31 0.79 -0.75 4.18 4.58 1itbB1 ILE 303 HB 0.08 -0.01 -0.01 -0.04 1.89 1.91 1itbB1 ILE 303 HG12 0.03 -0.01 -0.07 -0.04 1.49 1.40 1itbB1 ILE 303 HG13 0.02 -0.04 0.07 -0.04 1.21 1.23 1itbB1 ILE 303 HG23 0.12 -0.03 -0.06 -0.04 0.93 0.92 1itbB1 ILE 303 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.75 1itbB1 ASP 304 H 0.08 0.25 0.30 -0.55 8.40 8.48 1itbB1 ASP 304 HA 0.02 0.10 0.69 -0.75 4.63 4.69 1itbB1 ASP 304 HB2 0.00 0.13 -0.04 -0.04 2.71 2.77 1itbB1 ASP 304 HB3 -0.04 -0.13 0.05 -0.04 2.70 2.54 1itbB1 ALA 305 H -0.03 0.21 0.18 -0.55 8.40 8.22 1itbB1 ALA 305 HA -0.32 0.43 1.06 -0.75 4.34 4.75 1itbB1 ALA 305 HB3 -0.10 -0.02 -0.03 -0.04 1.41 1.22 1itbB1 ALA 306 H -0.36 0.32 0.28 -0.55 8.40 8.10 1itbB1 ALA 306 HA -0.18 0.03 0.67 -0.75 4.34 4.11 1itbB1 ALA 306 HB3 -0.16 0.08 -0.15 -0.04 1.41 1.13 1itbB1 TYR 307 H -0.34 0.06 0.31 -0.55 8.29 7.76 1itbB1 TYR 307 HA 0.10 0.33 1.32 -0.75 4.56 5.55 1itbB1 TYR 307 HB2 0.11 0.00 -0.17 -0.04 3.06 2.97 1itbB1 TYR 307 HB3 0.00 -0.07 -0.13 -0.04 2.98 2.74 1itbB1 TYR 307 HD2 0.05 -0.01 -0.43 -0.04 7.15 6.72 1itbB1 TYR 307 HE2 0.03 0.11 -0.12 -0.04 6.85 6.83 1itbB1 ILE 308 H 0.48 0.54 0.18 -0.55 8.25 8.90 1itbB1 ILE 308 HA 0.28 0.13 0.65 -0.75 4.18 4.49 1itbB1 ILE 308 HB 0.23 -0.04 0.13 -0.04 1.89 2.18 1itbB1 ILE 308 HG12 0.42 0.01 -0.31 -0.04 1.49 1.57 1itbB1 ILE 308 HG13 0.25 -0.04 -0.12 -0.04 1.21 1.26 1itbB1 ILE 308 HG23 0.09 -0.00 -0.23 -0.04 0.93 0.75 1itbB1 ILE 308 HD13 0.12 0.09 -0.08 -0.04 0.88 0.97 1itbB1 GLN 309 H 0.32 0.80 0.19 -0.55 8.47 9.23 1itbB1 GLN 309 HE21 0.07 -0.03 -0.33 -0.04 6.97 6.64 1itbB1 GLN 309 HE22 0.06 0.35 0.01 -0.04 7.69 8.07 1itbB1 GLN 309 HA 0.10 0.06 0.92 -0.75 4.36 4.68 1itbB1 GLN 309 HB2 -0.11 -0.05 0.03 -0.04 2.15 1.97 1itbB1 GLN 309 HB3 0.14 0.03 0.18 -0.04 2.02 2.33 1itbB1 GLN 309 HG2 0.00 -0.04 -0.08 -0.04 2.40 2.23 1itbB1 GLN 309 HG3 0.06 0.05 -0.33 -0.04 2.39 2.13 1itbB1 LEU 310 H 0.10 0.23 0.11 -0.55 8.37 8.26 1itbB1 LEU 310 HA 0.01 0.12 0.66 -0.75 4.35 4.38 1itbB1 LEU 310 HB2 -0.14 0.25 0.04 -0.04 1.64 1.75 1itbB1 LEU 310 HB3 -0.35 -0.01 -0.09 -0.04 1.64 1.15 1itbB1 LEU 310 HG 0.17 0.01 -0.02 -0.04 1.64 1.77 1itbB1 LEU 310 HD13 -0.15 -0.02 -0.12 -0.04 0.93 0.60 1itbB1 LEU 310 HD23 -0.08 -0.02 -0.18 -0.04 0.89 0.58 1itbB1 ILE 311 H 0.05 0.70 0.38 -0.55 8.25 8.83 1itbB1 ILE 311 HA 0.27 0.15 0.74 -0.75 4.18 4.58 1itbB1 ILE 311 HB 0.15 -0.01 0.05 -0.04 1.89 2.04 1itbB1 ILE 311 HG12 0.09 0.01 -0.36 -0.04 1.49 1.18 1itbB1 ILE 311 HG13 0.12 0.05 -0.45 -0.04 1.21 0.88 1itbB1 ILE 311 HG23 0.10 0.03 -0.29 -0.04 0.93 0.73 1itbB1 ILE 311 HD13 0.08 -0.02 -0.16 -0.04 0.88 0.74 1itbB1 TYR 312 H 0.31 0.11 0.12 -0.55 8.29 8.27 1itbB1 TYR 312 HA 0.19 0.21 0.58 -0.75 4.56 4.78 1itbB1 TYR 312 HB2 -0.05 -0.01 0.05 -0.04 3.06 3.02 1itbB1 TYR 312 HB3 -0.06 0.03 0.11 -0.04 2.98 3.02 1itbB1 TYR 312 HD2 -0.19 -0.03 0.07 -0.04 7.15 6.97 1itbB1 TYR 312 HE2 -0.37 -0.00 -0.00 -0.04 6.85 6.43 1itbB1 PRO 313 HA 0.09 0.05 0.45 -0.51 4.44 4.51 1itbB1 PRO 313 HB2 0.05 0.10 -0.07 -0.04 2.28 2.33 1itbB1 PRO 313 HB3 0.06 0.01 -0.00 -0.04 2.02 2.06 1itbB1 PRO 313 HG2 0.09 0.01 -0.00 -0.04 2.03 2.09 1itbB1 PRO 313 HG3 0.08 -0.01 -0.06 -0.04 2.03 2.00 1itbB1 PRO 313 HD2 0.22 0.04 0.20 -0.04 3.68 4.10 1itbB1 PRO 313 HD3 0.14 0.18 -0.06 -0.04 3.65 3.87 1itbB1 VAL 314 H 0.05 0.08 0.13 -0.55 8.24 7.95 1itbB1 VAL 314 HA 0.04 0.07 0.65 -0.75 4.13 4.13 1itbB1 VAL 314 HB 0.03 -0.03 0.12 -0.04 2.12 2.20 1itbB1 VAL 314 HG13 0.02 0.08 -0.08 -0.04 0.97 0.94 1itbB1 VAL 314 HG23 0.04 0.00 0.02 -0.04 0.95 0.97 1itbB1 THR 315 H 0.01 0.11 0.07 -0.55 8.28 7.92 1itbB1 THR 315 HA 0.01 0.11 0.20 -0.75 4.39 3.96 1itbB1 THR 315 HB -0.00 0.00 0.06 -0.04 4.32 4.34 1itbB1 THR 315 HG23 -0.01 0.00 0.02 -0.04 1.22 1.20