============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 27 1.000 -46.347 -0.010 33.675 -99.200 -91.000 PHE 29 1.000 -45.334 1.458 40.107 -99.200 -91.000 TYR 32 0.840 -44.544 4.651 31.553 -99.200 -91.000 TRP 33 1.040 -38.171 8.227 33.634 -99.200 -91.000 TRP6 33 1.020 -35.898 7.789 33.099 -99.200 -91.000 TRP 36 1.040 -35.720 0.522 24.002 -99.200 -91.000 TRP6 36 1.020 -35.719 -1.817 24.227 -99.200 -91.000 TRP 47 1.040 -31.555 8.234 26.524 -99.200 -91.000 TRP6 47 1.020 -31.924 9.760 24.769 -99.200 -91.000 PHE 58 1.000 -46.618 6.344 22.171 -99.200 -91.000 HIS 61 0.900 -38.025 13.962 24.204 -99.200 -91.000 TYR 62 0.840 -36.232 8.253 18.772 -99.200 -91.000 PHE 70 1.000 -31.523 2.509 16.344 -99.200 -91.000 TYR 82 0.840 -44.134 -4.403 20.789 -99.200 -91.000 TYR 96 0.840 -29.415 -1.978 21.131 -99.200 -91.000 TYR 97 0.840 -27.227 -3.204 29.342 -99.200 -91.000 PHE 104 1.000 -43.722 6.078 42.058 -99.200 -91.000 TYR 105 0.840 -39.534 15.724 44.416 -99.200 -91.000 TYR 106 0.840 -34.690 11.953 43.604 -99.200 -91.000 TYR 110 0.840 -37.656 0.052 39.578 -99.200 -91.000 TRP 111 1.040 -30.527 0.594 34.524 -99.200 -91.000 TRP6 111 1.020 -28.986 0.867 32.779 -99.200 -91.000 TYR 130 0.840 -12.779 -29.716 18.830 -99.200 -91.000 TYR 153 0.840 -18.764 -19.265 19.530 -99.200 -91.000 PHE 154 1.000 -20.436 -14.163 13.373 -99.200 -91.000 TRP 162 1.040 -16.393 -26.258 33.274 -99.200 -91.000 TRP6 162 1.020 -15.243 -28.033 32.253 -99.200 -91.000 HIS 172 0.900 -10.160 -20.172 36.970 -99.200 -91.000 PHE 174 1.000 -9.321 -18.860 30.246 -99.200 -91.000 TYR 183 0.840 -16.943 -14.237 17.864 -99.200 -91.000 TRP 195 1.040 -4.138 -37.936 38.078 -99.200 -91.000 TRP6 195 1.020 -3.205 -38.883 36.121 -99.200 -91.000 HIS 207 0.900 -24.085 -20.870 18.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aifB1 GLU 1 HA 0.05 -0.06 0.23 -0.75 4.29 3.76 1aifB1 GLU 1 HB2 0.02 -0.02 -0.05 -0.04 2.09 2.00 1aifB1 GLU 1 HB3 0.05 -0.01 0.05 -0.04 1.99 2.03 1aifB1 GLU 1 HG2 0.09 -0.01 -0.01 -0.04 2.34 2.37 1aifB1 GLU 1 HG3 0.11 -0.00 0.04 -0.04 2.34 2.44 1aifB1 VAL 2 H -0.05 0.23 0.17 -0.55 8.24 8.04 1aifB1 VAL 2 HA -0.20 0.14 0.52 -0.75 4.13 3.83 1aifB1 VAL 2 HB -0.23 -0.13 -0.05 -0.04 2.12 1.67 1aifB1 VAL 2 HG13 -1.00 0.12 0.07 -0.04 0.97 0.12 1aifB1 VAL 2 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.68 1aifB1 LYS 3 H -0.15 0.21 0.04 -0.55 8.42 7.97 1aifB1 LYS 3 HA -0.05 0.10 0.62 -0.75 4.32 4.23 1aifB1 LYS 3 HB2 -0.07 -0.07 0.07 -0.04 1.87 1.76 1aifB1 LYS 3 HB3 -0.05 0.02 0.05 -0.04 1.79 1.77 1aifB1 LYS 3 HG2 -0.03 0.18 0.00 -0.04 1.46 1.56 1aifB1 LYS 3 HG3 -0.05 -0.11 -0.64 -0.04 1.46 0.62 1aifB1 LYS 3 HD2 -0.03 -0.05 -0.08 -0.04 1.69 1.49 1aifB1 LYS 3 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1aifB1 LYS 3 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.94 1aifB1 LYS 3 HE3 -0.02 -0.02 -0.10 -0.04 2.99 2.80 1aifB1 LEU 4 H -0.06 0.24 0.17 -0.55 8.37 8.18 1aifB1 LEU 4 HA -0.14 0.37 1.05 -0.75 4.35 4.88 1aifB1 LEU 4 HB2 -0.08 0.04 0.11 -0.04 1.64 1.67 1aifB1 LEU 4 HB3 -0.14 -0.04 -0.07 -0.04 1.64 1.34 1aifB1 LEU 4 HG -0.25 0.03 -0.11 -0.04 1.64 1.28 1aifB1 LEU 4 HD13 -0.17 -0.01 -0.16 -0.04 0.93 0.55 1aifB1 LEU 4 HD23 -0.23 -0.03 -0.23 -0.04 0.89 0.36 1aifB1 GLN 5 H -0.10 0.36 0.19 -0.55 8.47 8.38 1aifB1 GLN 5 HA -0.02 0.12 0.97 -0.75 4.36 4.67 1aifB1 GLN 5 HB2 -0.04 0.01 -0.11 -0.04 2.15 1.97 1aifB1 GLN 5 HB3 -0.05 -0.02 0.13 -0.04 2.02 2.05 1aifB1 GLN 5 HG2 -0.02 0.03 -0.08 -0.04 2.40 2.29 1aifB1 GLN 5 HG3 -0.01 0.03 0.05 -0.04 2.39 2.41 1aifB1 GLN 5 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 1aifB1 GLN 5 HE22 -0.02 -0.00 -0.05 -0.04 7.69 7.58 1aifB1 GLU 6 H 0.01 0.17 0.23 -0.55 8.60 8.45 1aifB1 GLU 6 HA 0.02 0.08 0.82 -0.75 4.29 4.46 1aifB1 GLU 6 HB2 0.21 0.24 0.21 -0.04 2.09 2.71 1aifB1 GLU 6 HB3 -0.00 -0.10 0.15 -0.04 1.99 2.00 1aifB1 GLU 6 HG2 0.06 -0.06 0.32 -0.04 2.34 2.62 1aifB1 GLU 6 HG3 0.12 0.10 -0.04 -0.04 2.34 2.48 1aifB1 SER 7 H 0.02 0.13 0.06 -0.55 8.46 8.12 1aifB1 SER 7 HA -0.00 0.18 0.84 -0.75 4.49 4.75 1aifB1 SER 7 HB2 -0.02 0.01 -0.08 -0.04 3.95 3.82 1aifB1 SER 7 HB3 -0.03 0.01 0.00 -0.04 3.93 3.87 1aifB1 GLY 8 H -0.02 0.16 0.17 -0.55 8.43 8.19 1aifB1 GLY 8 HA2 -0.04 0.05 0.29 -0.51 4.01 3.81 1aifB1 GLY 8 HA3 -0.05 0.17 0.40 -0.51 4.01 4.02 1aifB1 GLY 9 H -0.03 -0.00 -0.05 -0.55 8.43 7.80 1aifB1 GLY 9 HA2 -0.07 0.05 0.34 -0.51 4.01 3.81 1aifB1 GLY 9 HA3 -0.03 0.06 0.28 -0.51 4.01 3.81 1aifB1 GLY 10 H -0.04 0.51 0.36 -0.55 8.43 8.71 1aifB1 GLY 10 HA2 -0.05 0.01 0.38 -0.51 4.01 3.83 1aifB1 GLY 10 HA3 -0.05 0.12 0.50 -0.51 4.01 4.07 1aifB1 LEU 11 H -0.03 0.36 0.20 -0.55 8.37 8.35 1aifB1 LEU 11 HA -0.01 0.12 0.95 -0.75 4.35 4.66 1aifB1 LEU 11 HB2 -0.00 -0.02 0.01 -0.04 1.64 1.58 1aifB1 LEU 11 HB3 -0.01 -0.09 -0.10 -0.04 1.64 1.40 1aifB1 LEU 11 HG 0.06 0.01 -0.32 -0.04 1.64 1.35 1aifB1 LEU 11 HD13 0.16 0.03 -0.20 -0.04 0.93 0.88 1aifB1 LEU 11 HD23 0.14 -0.02 -0.15 -0.04 0.89 0.82 1aifB1 VAL 12 H 0.01 0.60 0.34 -0.55 8.24 8.65 1aifB1 VAL 12 HA -0.00 0.16 1.11 -0.75 4.13 4.65 1aifB1 VAL 12 HB -0.02 0.11 -0.28 -0.04 2.12 1.88 1aifB1 VAL 12 HG13 -0.03 -0.02 0.02 -0.04 0.97 0.89 1aifB1 VAL 12 HG23 -0.05 -0.00 -0.32 -0.04 0.95 0.53 1aifB1 GLN 13 H 0.00 0.05 0.19 -0.55 8.47 8.17 1aifB1 GLN 13 HA 0.01 0.25 0.46 -0.75 4.36 4.33 1aifB1 GLN 13 HB2 -0.00 -0.09 0.21 -0.04 2.15 2.23 1aifB1 GLN 13 HB3 -0.00 0.10 0.10 -0.04 2.02 2.18 1aifB1 GLN 13 HG2 -0.00 -0.02 0.14 -0.04 2.40 2.47 1aifB1 GLN 13 HG3 0.01 0.14 0.13 -0.04 2.39 2.62 1aifB1 GLN 13 HE21 -0.00 -0.04 0.05 -0.04 6.97 6.94 1aifB1 GLN 13 HE22 -0.00 -0.01 0.06 -0.04 7.69 7.70 1aifB1 PRO 14 HA 0.01 0.09 0.42 -0.51 4.44 4.44 1aifB1 PRO 14 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 1aifB1 PRO 14 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 1aifB1 PRO 14 HG2 0.01 -0.01 -0.01 -0.04 2.03 1.98 1aifB1 PRO 14 HG3 0.02 -0.02 -0.16 -0.04 2.03 1.83 1aifB1 PRO 14 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 1aifB1 PRO 14 HD3 0.01 0.24 0.01 -0.04 3.65 3.87 1aifB1 GLY 15 H -0.00 0.60 0.13 -0.55 8.43 8.61 1aifB1 GLY 15 HA2 -0.00 -0.06 0.26 -0.51 4.01 3.70 1aifB1 GLY 15 HA3 -0.01 0.10 0.54 -0.51 4.01 4.14 1aifB1 GLY 16 H -0.02 0.50 -0.73 -0.55 8.43 7.63 1aifB1 GLY 16 HA2 -0.03 -0.03 0.25 -0.51 4.01 3.69 1aifB1 GLY 16 HA3 -0.03 0.08 0.26 -0.51 4.01 3.80 1aifB1 SER 17 H -0.05 0.10 0.23 -0.55 8.46 8.19 1aifB1 SER 17 HA -0.10 0.36 1.09 -0.75 4.49 5.09 1aifB1 SER 17 HB2 -0.06 -0.04 0.06 -0.04 3.95 3.87 1aifB1 SER 17 HB3 -0.08 0.04 0.15 -0.04 3.93 4.00 1aifB1 MET 18 H -0.16 0.36 0.33 -0.55 8.47 8.45 1aifB1 MET 18 HA -0.11 0.15 0.68 -0.75 4.52 4.49 1aifB1 MET 18 HB2 -0.28 -0.04 -0.02 -0.04 2.15 1.76 1aifB1 MET 18 HB3 -0.20 -0.04 0.07 -0.04 2.03 1.82 1aifB1 MET 18 HG2 -0.12 0.27 -0.46 -0.04 2.63 2.29 1aifB1 MET 18 HG3 -0.18 0.01 -0.39 -0.04 2.56 1.95 1aifB1 MET 18 HE3 -0.08 0.03 -0.17 -0.04 2.10 1.85 1aifB1 LYS 19 H -0.14 0.24 -0.00 -0.55 8.42 7.96 1aifB1 LYS 19 HA -0.17 0.10 0.43 -0.75 4.32 3.93 1aifB1 LYS 19 HB2 -0.05 0.00 -0.29 -0.04 1.87 1.49 1aifB1 LYS 19 HB3 0.01 -0.01 0.13 -0.04 1.79 1.88 1aifB1 LYS 19 HG2 0.12 0.03 -0.11 -0.04 1.46 1.46 1aifB1 LYS 19 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.38 1aifB1 LYS 19 HD2 0.01 0.01 -0.05 -0.04 1.69 1.61 1aifB1 LYS 19 HD3 0.23 -0.01 -0.05 -0.04 1.68 1.81 1aifB1 LYS 19 HE2 -0.22 -0.01 -0.05 -0.04 2.99 2.66 1aifB1 LYS 19 HE3 -0.14 -0.05 -0.07 -0.04 2.99 2.70 1aifB1 LEU 20 H -0.40 0.33 0.11 -0.55 8.37 7.86 1aifB1 LEU 20 HA -0.18 0.12 0.45 -0.75 4.35 3.99 1aifB1 LEU 20 HB2 -1.00 0.03 0.11 -0.04 1.64 0.74 1aifB1 LEU 20 HB3 -0.68 0.09 -0.05 -0.04 1.64 0.96 1aifB1 LEU 20 HG -0.82 -0.03 -0.03 -0.04 1.64 0.72 1aifB1 LEU 20 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.86 1aifB1 LEU 20 HD23 -0.54 0.01 -0.03 -0.04 0.89 0.29 1aifB1 SER 21 H 0.09 0.45 0.41 -0.55 8.46 8.87 1aifB1 SER 21 HA 0.02 0.23 0.77 -0.75 4.49 4.76 1aifB1 SER 21 HB2 -0.07 -0.12 0.03 -0.04 3.95 3.74 1aifB1 SER 21 HB3 -0.31 -0.07 0.06 -0.04 3.93 3.57 1aifB1 CYS 22 H -0.10 0.28 0.21 -0.55 8.50 8.34 1aifB1 CYS 22 HA -0.06 0.44 0.48 -0.75 4.58 4.68 1aifB1 CYS 22 HB2 -0.19 -0.05 -0.13 -0.04 2.97 2.56 1aifB1 CYS 22 HB3 -0.09 0.01 0.22 -0.04 2.97 3.07 1aifB1 VAL 23 H -0.12 0.34 0.29 -0.55 8.24 8.21 1aifB1 VAL 23 HA -0.18 0.17 1.07 -0.75 4.13 4.43 1aifB1 VAL 23 HB -0.11 -0.06 -0.01 -0.04 2.12 1.90 1aifB1 VAL 23 HG13 -0.08 0.01 0.08 -0.04 0.97 0.94 1aifB1 VAL 23 HG23 -0.08 0.06 -0.14 -0.04 0.95 0.76 1aifB1 ALA 24 H -0.26 0.60 0.27 -0.55 8.40 8.46 1aifB1 ALA 24 HA -0.26 0.08 0.71 -0.75 4.34 4.11 1aifB1 ALA 24 HB3 -0.64 -0.01 0.01 -0.04 1.41 0.74 1aifB1 SER 25 H -0.14 0.27 0.35 -0.55 8.46 8.39 1aifB1 SER 25 HA -0.03 0.24 0.83 -0.75 4.49 4.78 1aifB1 SER 25 HB2 -0.06 0.05 -0.05 -0.04 3.95 3.85 1aifB1 SER 25 HB3 -0.07 -0.06 0.02 -0.04 3.93 3.79 1aifB1 GLY 26 H -0.04 0.18 0.02 -0.55 8.43 8.05 1aifB1 GLY 26 HA2 -0.07 0.01 0.31 -0.51 4.01 3.75 1aifB1 GLY 26 HA3 -0.10 0.10 0.56 -0.51 4.01 4.06 1aifB1 PHE 27 H -0.11 0.34 -0.52 -0.55 8.34 7.50 1aifB1 PHE 27 HA -1.39 0.01 0.10 -0.75 4.62 2.58 1aifB1 PHE 27 HB2 -0.43 0.02 -0.03 -0.04 3.15 2.67 1aifB1 PHE 27 HB3 -0.34 0.02 -0.08 -0.04 3.06 2.63 1aifB1 PHE 27 HD2 -0.13 0.04 -0.23 -0.04 7.28 6.92 1aifB1 PHE 27 HE2 -0.03 0.08 -0.15 -0.04 7.38 7.25 1aifB1 PHE 27 HZ 0.00 -0.04 -0.13 -0.04 7.32 7.11 1aifB1 THR 28 H -1.18 0.29 -0.77 -0.55 8.28 6.07 1aifB1 THR 28 HA -1.63 0.05 -0.09 -0.75 4.39 1.97 1aifB1 THR 28 HB -0.34 0.17 0.26 -0.04 4.32 4.37 1aifB1 THR 28 HG23 -0.11 -0.02 0.10 -0.04 1.22 1.14 1aifB1 PHE 29 H -0.73 0.21 -0.18 -0.55 8.34 7.09 1aifB1 PHE 29 HA 0.01 0.22 0.89 -0.75 4.62 4.99 1aifB1 PHE 29 HB2 0.37 -0.02 0.04 -0.04 3.15 3.51 1aifB1 PHE 29 HB3 0.26 0.04 0.01 -0.04 3.06 3.32 1aifB1 PHE 29 HD2 0.21 0.12 0.15 -0.04 7.28 7.73 1aifB1 PHE 29 HE2 0.07 0.11 -0.04 -0.04 7.38 7.47 1aifB1 PHE 29 HZ 0.05 0.05 -0.11 -0.04 7.32 7.27 1aifB1 ASN 30 H 0.11 0.28 -0.35 -0.55 8.53 8.02 1aifB1 ASN 30 HA 0.02 0.03 0.25 -0.75 4.76 4.31 1aifB1 ASN 30 HB2 -0.05 -0.04 0.03 -0.04 2.88 2.78 1aifB1 ASN 30 HB3 -0.01 0.05 0.05 -0.04 2.79 2.84 1aifB1 ASN 30 HD21 0.05 0.04 0.03 -0.04 7.03 7.10 1aifB1 ASN 30 HD22 -0.00 -0.05 0.01 -0.04 7.74 7.66 1aifB1 ASN 31 H -0.02 0.01 -0.49 -0.55 8.53 7.47 1aifB1 ASN 31 HA -0.14 0.16 0.67 -0.75 4.76 4.70 1aifB1 ASN 31 HB2 -0.08 -0.05 0.03 -0.04 2.88 2.74 1aifB1 ASN 31 HB3 -0.05 -0.00 -0.10 -0.04 2.79 2.60 1aifB1 ASN 31 HD21 -0.03 0.03 -0.12 -0.04 7.03 6.86 1aifB1 ASN 31 HD22 -0.06 -0.16 -0.10 -0.04 7.74 7.39 1aifB1 TYR 32 H -0.58 0.17 0.08 -0.55 8.29 7.41 1aifB1 TYR 32 HA 0.27 0.01 0.91 -0.75 4.56 5.01 1aifB1 TYR 32 HB2 0.06 0.03 0.04 -0.04 3.06 3.15 1aifB1 TYR 32 HB3 0.30 0.01 -0.15 -0.04 2.98 3.10 1aifB1 TYR 32 HD2 0.27 0.06 -0.34 -0.04 7.15 7.10 1aifB1 TYR 32 HE2 0.22 -0.03 -0.18 -0.04 6.85 6.81 1aifB1 TRP 33 H 0.15 0.55 0.34 -0.55 7.97 8.46 1aifB1 TRP 33 HA 0.21 -0.10 0.57 -0.75 4.62 4.54 1aifB1 TRP 33 HB2 0.09 0.11 0.19 -0.04 3.23 3.58 1aifB1 TRP 33 HB3 0.06 0.01 0.11 -0.04 3.23 3.37 1aifB1 TRP 33 HD1 0.10 -0.13 -0.31 -0.04 7.22 6.83 1aifB1 TRP 33 HE1 0.09 0.05 -0.37 -0.04 10.20 9.93 1aifB1 TRP 33 HE3 0.07 0.07 -0.13 -0.04 7.59 7.56 1aifB1 TRP 33 HZ2 0.04 0.01 -0.09 -0.04 7.44 7.35 1aifB1 TRP 33 HZ3 0.03 0.01 -0.11 -0.04 7.13 7.02 1aifB1 TRP 33 HH2 0.00 -0.01 -0.10 -0.04 7.19 7.05 1aifB1 MET 34 H 0.28 0.53 0.24 -0.55 8.47 8.97 1aifB1 MET 34 HA -0.35 0.22 0.78 -0.75 4.52 4.41 1aifB1 MET 34 HB2 -0.08 -0.09 -0.09 -0.04 2.15 1.85 1aifB1 MET 34 HB3 -0.32 0.03 -0.04 -0.04 2.03 1.66 1aifB1 MET 34 HG2 -0.20 0.29 -0.71 -0.04 2.63 1.96 1aifB1 MET 34 HG3 -0.35 -0.04 -0.32 -0.04 2.56 1.81 1aifB1 MET 34 HE3 -0.44 -0.00 -0.21 -0.04 2.10 1.41 1aifB1 SER 35 H -0.34 0.52 0.30 -0.55 8.46 8.39 1aifB1 SER 35 HA 0.04 -0.06 0.60 -0.75 4.49 4.31 1aifB1 SER 35 HB2 0.27 0.45 0.23 -0.04 3.95 4.86 1aifB1 SER 35 HB3 0.50 0.03 -0.07 -0.04 3.93 4.35 1aifB1 TRP 36 H 0.09 0.11 -0.00 -0.55 7.97 7.62 1aifB1 TRP 36 HA -0.07 0.32 1.04 -0.75 4.62 5.15 1aifB1 TRP 36 HB2 -0.06 -0.16 0.11 -0.04 3.23 3.09 1aifB1 TRP 36 HB3 0.09 0.12 -0.03 -0.04 3.23 3.37 1aifB1 TRP 36 HD1 -0.09 -0.13 -0.17 -0.04 7.22 6.78 1aifB1 TRP 36 HE1 -0.06 0.04 -0.33 -0.04 10.20 9.81 1aifB1 TRP 36 HE3 0.06 0.04 -0.21 -0.04 7.59 7.44 1aifB1 TRP 36 HZ2 -0.11 0.33 -0.28 -0.04 7.44 7.35 1aifB1 TRP 36 HZ3 -0.04 0.03 -0.12 -0.04 7.13 6.96 1aifB1 TRP 36 HH2 -0.11 0.30 -0.32 -0.04 7.19 7.02 1aifB1 VAL 37 H 0.05 0.54 0.29 -0.55 8.24 8.57 1aifB1 VAL 37 HA 0.10 0.14 0.84 -0.75 4.13 4.46 1aifB1 VAL 37 HB 0.02 -0.03 -0.00 -0.04 2.12 2.06 1aifB1 VAL 37 HG13 0.42 0.01 -0.19 -0.04 0.97 1.17 1aifB1 VAL 37 HG23 -0.08 -0.00 -0.16 -0.04 0.95 0.66 1aifB1 ARG 38 H 0.11 0.38 0.29 -0.55 8.46 8.68 1aifB1 ARG 38 HA -0.25 0.35 1.08 -0.75 4.34 4.76 1aifB1 ARG 38 HB2 -1.04 0.01 -0.11 -0.04 1.90 0.72 1aifB1 ARG 38 HB3 -0.13 -0.03 -0.14 -0.04 1.80 1.46 1aifB1 ARG 38 HG2 -0.13 -0.01 -0.58 -0.04 1.67 0.91 1aifB1 ARG 38 HG3 -0.44 0.01 -0.25 -0.04 1.67 0.95 1aifB1 ARG 38 HD2 0.00 -0.01 -0.10 -0.04 3.22 3.08 1aifB1 ARG 38 HD3 -0.01 0.03 -0.16 -0.04 3.22 3.04 1aifB1 GLN 39 H -0.24 0.43 0.30 -0.55 8.47 8.42 1aifB1 GLN 39 HA 0.03 0.42 0.89 -0.75 4.36 4.95 1aifB1 GLN 39 HB2 0.26 -0.02 -0.29 -0.04 2.15 2.06 1aifB1 GLN 39 HB3 0.18 -0.03 0.04 -0.04 2.02 2.17 1aifB1 GLN 39 HG2 0.07 -0.02 -0.45 -0.04 2.40 1.96 1aifB1 GLN 39 HG3 0.10 -0.04 -0.30 -0.04 2.39 2.11 1aifB1 GLN 39 HE21 0.07 0.01 -0.07 -0.04 6.97 6.94 1aifB1 GLN 39 HE22 0.08 -0.03 -0.08 -0.04 7.69 7.62 1aifB1 SER 40 H 0.01 0.42 0.21 -0.55 8.46 8.56 1aifB1 SER 40 HA 0.00 0.17 0.83 -0.75 4.49 4.74 1aifB1 SER 40 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 1aifB1 SER 40 HB3 -0.02 0.25 0.16 -0.04 3.93 4.28 1aifB1 PRO 41 HA 0.04 0.08 0.24 -0.51 4.44 4.29 1aifB1 PRO 41 HB2 0.03 0.06 0.04 -0.04 2.28 2.38 1aifB1 PRO 41 HB3 0.04 0.04 0.10 -0.04 2.02 2.15 1aifB1 PRO 41 HG2 0.04 0.02 0.09 -0.04 2.03 2.14 1aifB1 PRO 41 HG3 0.04 0.07 0.08 -0.04 2.03 2.18 1aifB1 PRO 41 HD2 0.03 0.13 0.18 -0.04 3.68 3.97 1aifB1 PRO 41 HD3 0.03 0.15 0.19 -0.04 3.65 3.97 1aifB1 GLU 42 H 0.03 0.09 -0.21 -0.55 8.60 7.96 1aifB1 GLU 42 HA 0.03 0.05 0.30 -0.75 4.29 3.91 1aifB1 GLU 42 HB2 0.03 0.05 0.07 -0.04 2.09 2.20 1aifB1 GLU 42 HB3 0.03 0.00 0.07 -0.04 1.99 2.05 1aifB1 GLU 42 HG2 0.03 -0.01 0.03 -0.04 2.34 2.36 1aifB1 GLU 42 HG3 0.03 -0.07 0.07 -0.04 2.34 2.33 1aifB1 LYS 43 H 0.03 0.11 -0.16 -0.55 8.42 7.85 1aifB1 LYS 43 HA 0.04 0.17 0.81 -0.75 4.32 4.59 1aifB1 LYS 43 HB2 0.05 -0.02 0.01 -0.04 1.87 1.87 1aifB1 LYS 43 HB3 0.04 -0.09 -0.06 -0.04 1.79 1.64 1aifB1 LYS 43 HG2 0.03 -0.14 0.06 -0.04 1.46 1.37 1aifB1 LYS 43 HG3 0.04 0.33 -0.19 -0.04 1.46 1.60 1aifB1 LYS 43 HD2 0.04 -0.00 -0.05 -0.04 1.69 1.63 1aifB1 LYS 43 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.53 1aifB1 LYS 43 HE2 0.05 -0.02 -0.12 -0.04 2.99 2.87 1aifB1 LYS 43 HE3 0.05 -0.01 -0.09 -0.04 2.99 2.90 1aifB1 GLY 44 H 0.04 0.43 0.09 -0.55 8.43 8.45 1aifB1 GLY 44 HA2 0.06 -0.04 0.31 -0.51 4.01 3.83 1aifB1 GLY 44 HA3 0.06 0.06 0.51 -0.51 4.01 4.13 1aifB1 LEU 45 H 0.09 0.06 0.18 -0.55 8.37 8.15 1aifB1 LEU 45 HA 0.15 0.28 0.53 -0.75 4.35 4.56 1aifB1 LEU 45 HB2 0.14 -0.01 0.12 -0.04 1.64 1.85 1aifB1 LEU 45 HB3 0.23 -0.03 -0.10 -0.04 1.64 1.70 1aifB1 LEU 45 HG 0.16 -0.04 -0.06 -0.04 1.64 1.66 1aifB1 LEU 45 HD13 0.07 0.00 -0.03 -0.04 0.93 0.94 1aifB1 LEU 45 HD23 0.39 0.00 -0.15 -0.04 0.89 1.09 1aifB1 GLU 46 H 0.15 0.38 0.31 -0.55 8.60 8.89 1aifB1 GLU 46 HA 0.18 0.08 0.64 -0.75 4.29 4.44 1aifB1 GLU 46 HB2 0.10 0.14 -0.15 -0.04 2.09 2.13 1aifB1 GLU 46 HB3 0.08 -0.03 -0.02 -0.04 1.99 1.98 1aifB1 GLU 46 HG2 0.13 0.18 -0.41 -0.04 2.34 2.19 1aifB1 GLU 46 HG3 0.17 -0.06 0.05 -0.04 2.34 2.46 1aifB1 TRP 47 H 0.36 0.15 0.09 -0.55 7.97 8.02 1aifB1 TRP 47 HA 0.09 -0.01 0.55 -0.75 4.62 4.50 1aifB1 TRP 47 HB2 0.08 -0.03 0.07 -0.04 3.23 3.31 1aifB1 TRP 47 HB3 0.06 -0.02 0.13 -0.04 3.23 3.36 1aifB1 TRP 47 HD1 0.09 -0.10 -0.06 -0.04 7.22 7.11 1aifB1 TRP 47 HE1 0.11 -0.07 0.03 -0.04 10.20 10.23 1aifB1 TRP 47 HE3 0.05 -0.09 -0.17 -0.04 7.59 7.33 1aifB1 TRP 47 HZ2 0.04 -0.01 -0.27 -0.04 7.44 7.16 1aifB1 TRP 47 HZ3 0.05 0.02 -0.33 -0.04 7.13 6.83 1aifB1 TRP 47 HH2 0.07 -0.10 -0.60 -0.04 7.19 6.52 1aifB1 VAL 48 H -0.26 0.47 0.48 -0.55 8.24 8.37 1aifB1 VAL 48 HA -0.26 0.09 0.78 -0.75 4.13 3.99 1aifB1 VAL 48 HB 0.01 0.06 0.16 -0.04 2.12 2.32 1aifB1 VAL 48 HG13 0.00 -0.03 -0.14 -0.04 0.97 0.77 1aifB1 VAL 48 HG23 0.10 0.04 -0.08 -0.04 0.95 0.97 1aifB1 ALA 49 H -0.48 0.26 0.27 -0.55 8.40 7.91 1aifB1 ALA 49 HA -1.00 0.31 1.02 -0.75 4.34 3.92 1aifB1 ALA 49 HB3 -0.26 -0.07 0.02 -0.04 1.41 1.06 1aifB1 GLU 50 H -0.28 0.07 0.14 -0.55 8.60 7.98 1aifB1 GLU 50 HA 0.17 0.02 0.78 -0.75 4.29 4.52 1aifB1 GLU 50 HB2 0.99 0.13 0.15 -0.04 2.09 3.32 1aifB1 GLU 50 HB3 0.65 -0.05 0.05 -0.04 1.99 2.60 1aifB1 GLU 50 HG2 0.34 0.74 0.03 -0.04 2.34 3.42 1aifB1 GLU 50 HG3 0.55 -0.10 0.02 -0.04 2.34 2.77 1aifB1 ILE 51 H 0.10 0.13 0.20 -0.55 8.25 8.13 1aifB1 ILE 51 HA 0.03 0.16 0.94 -0.75 4.18 4.56 1aifB1 ILE 51 HB -0.05 -0.10 0.01 -0.04 1.89 1.71 1aifB1 ILE 51 HG12 -0.27 -0.10 0.22 -0.04 1.49 1.30 1aifB1 ILE 51 HG13 -0.24 0.01 -0.02 -0.04 1.21 0.92 1aifB1 ILE 51 HG23 0.00 0.00 -0.15 -0.04 0.93 0.74 1aifB1 ILE 51 HD13 -1.48 -0.02 -0.03 -0.04 0.88 -0.69 1aifB1 ARG 52 H 0.00 0.12 0.23 -0.55 8.46 8.26 1aifB1 ARG 52 HA 0.21 -0.02 0.91 -0.75 4.34 4.68 1aifB1 ARG 52 HB2 0.20 0.08 -0.09 -0.04 1.90 2.04 1aifB1 ARG 52 HB3 0.20 0.18 -0.14 -0.04 1.80 2.00 1aifB1 ARG 52 HG2 0.10 -0.02 -0.12 -0.04 1.67 1.59 1aifB1 ARG 52 HG3 0.08 -0.07 -0.13 -0.04 1.67 1.51 1aifB1 ARG 52 HD2 0.06 0.03 -0.09 -0.04 3.22 3.18 1aifB1 ARG 52 HD3 0.30 0.00 -0.13 -0.04 3.22 3.36 1aifB1 LEU 53 H 0.01 0.24 0.18 -0.55 8.37 8.25 1aifB1 LEU 53 HA -0.02 0.64 1.71 -0.75 4.35 5.93 1aifB1 LEU 53 HB2 -0.21 -0.03 -0.06 -0.04 1.64 1.30 1aifB1 LEU 53 HB3 -1.35 -0.09 0.00 -0.04 1.64 0.16 1aifB1 LEU 53 HG -0.13 -0.07 0.24 -0.04 1.64 1.65 1aifB1 LEU 53 HD13 0.13 0.05 0.02 -0.04 0.93 1.09 1aifB1 LEU 53 HD23 -0.24 -0.06 0.08 -0.04 0.89 0.64 1aifB1 ASN 54 H -0.01 0.15 0.02 -0.55 8.53 8.14 1aifB1 ASN 54 HA -0.04 0.01 0.41 -0.75 4.76 4.39 1aifB1 ASN 54 HB2 -0.00 0.01 0.03 -0.04 2.88 2.88 1aifB1 ASN 54 HB3 0.00 -0.06 -0.15 -0.04 2.79 2.53 1aifB1 ASN 54 HD21 -0.03 0.01 -0.02 -0.04 7.03 6.96 1aifB1 ASN 54 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.63 1aifB1 SER 55 H -0.01 0.12 -0.44 -0.55 8.46 7.59 1aifB1 SER 55 HA -0.00 0.05 0.20 -0.75 4.49 3.98 1aifB1 SER 55 HB2 -0.01 0.20 0.44 -0.04 3.95 4.54 1aifB1 SER 55 HB3 0.01 -0.08 0.02 -0.04 3.93 3.84 1aifB1 ASP 56 H 0.03 0.07 -0.08 -0.55 8.40 7.87 1aifB1 ASP 56 HA 0.05 0.02 0.45 -0.75 4.63 4.39 1aifB1 ASP 56 HB2 0.05 0.01 0.03 -0.04 2.71 2.75 1aifB1 ASP 56 HB3 0.06 -0.02 0.01 -0.04 2.70 2.70 1aifB1 ASN 57 H 0.08 0.08 0.20 -0.55 8.53 8.34 1aifB1 ASN 57 HA 0.18 0.06 0.34 -0.75 4.76 4.59 1aifB1 ASN 57 HB2 0.07 -0.00 0.08 -0.04 2.88 2.99 1aifB1 ASN 57 HB3 0.06 0.02 0.19 -0.04 2.79 3.02 1aifB1 ASN 57 HD21 0.00 0.04 0.07 -0.04 7.03 7.11 1aifB1 ASN 57 HD22 -0.09 0.01 0.05 -0.04 7.74 7.67 1aifB1 PHE 58 H 0.26 0.12 0.02 -0.55 8.34 8.19 1aifB1 PHE 58 HA 0.09 0.19 0.93 -0.75 4.62 5.08 1aifB1 PHE 58 HB2 0.06 -0.05 0.08 -0.04 3.15 3.20 1aifB1 PHE 58 HB3 0.07 0.00 -0.08 -0.04 3.06 3.02 1aifB1 PHE 58 HD2 0.09 0.07 -0.47 -0.04 7.28 6.92 1aifB1 PHE 58 HE2 0.10 0.03 0.04 -0.04 7.38 7.51 1aifB1 PHE 58 HZ 0.10 -0.15 -0.01 -0.04 7.32 7.21 1aifB1 ALA 59 H 0.10 0.34 0.27 -0.55 8.40 8.57 1aifB1 ALA 59 HA 0.08 0.08 0.45 -0.75 4.34 4.19 1aifB1 ALA 59 HB3 0.13 0.02 0.07 -0.04 1.41 1.59 1aifB1 THR 60 H -0.10 0.18 0.18 -0.55 8.28 8.00 1aifB1 THR 60 HA 0.06 0.37 1.10 -0.75 4.39 5.16 1aifB1 THR 60 HB 0.15 -0.02 0.16 -0.04 4.32 4.57 1aifB1 THR 60 HG23 0.13 -0.01 -0.19 -0.04 1.22 1.11 1aifB1 HIS 61 H 0.05 0.42 0.23 -0.55 8.41 8.57 1aifB1 HIS 61 HA 0.29 -0.01 0.36 -0.75 4.63 4.52 1aifB1 HIS 61 HB2 0.34 0.02 0.02 -0.04 3.26 3.61 1aifB1 HIS 61 HB3 0.25 0.03 0.08 -0.04 3.20 3.51 1aifB1 HIS 61 HD2 0.08 -0.06 0.07 -0.04 6.97 7.02 1aifB1 HIS 61 HE1 0.06 -0.07 -0.21 -0.04 7.75 7.48 1aifB1 TYR 62 H 0.48 0.08 0.08 -0.55 8.29 8.38 1aifB1 TYR 62 HA -0.10 0.34 0.88 -0.75 4.56 4.92 1aifB1 TYR 62 HB2 -0.00 -0.05 0.10 -0.04 3.06 3.07 1aifB1 TYR 62 HB3 -0.13 -0.05 0.15 -0.04 2.98 2.91 1aifB1 TYR 62 HD2 -0.07 -0.05 -0.21 -0.04 7.15 6.79 1aifB1 TYR 62 HE2 0.01 -0.04 -0.27 -0.04 6.85 6.52 1aifB1 ALA 63 H 0.12 0.09 0.18 -0.55 8.40 8.25 1aifB1 ALA 63 HA 0.21 0.14 0.64 -0.75 4.34 4.57 1aifB1 ALA 63 HB3 0.34 0.06 -0.10 -0.04 1.41 1.68 1aifB1 GLU 64 H 0.11 0.19 0.13 -0.55 8.60 8.49 1aifB1 GLU 64 HA 0.05 0.03 0.39 -0.75 4.29 4.00 1aifB1 GLU 64 HB2 0.04 0.04 0.07 -0.04 2.09 2.20 1aifB1 GLU 64 HB3 0.06 0.01 0.16 -0.04 1.99 2.18 1aifB1 GLU 64 HG2 0.09 -0.03 -0.03 -0.04 2.34 2.33 1aifB1 GLU 64 HG3 0.05 0.03 -0.02 -0.04 2.34 2.37 1aifB1 SER 65 H 0.02 0.09 -0.33 -0.55 8.46 7.69 1aifB1 SER 65 HA -0.02 0.22 1.06 -0.75 4.49 5.00 1aifB1 SER 65 HB2 0.01 -0.00 0.11 -0.04 3.95 4.03 1aifB1 SER 65 HB3 0.00 0.01 0.12 -0.04 3.93 4.02 1aifB1 VAL 66 H -0.10 0.07 0.18 -0.55 8.24 7.84 1aifB1 VAL 66 HA -0.51 0.13 0.37 -0.75 4.13 3.36 1aifB1 VAL 66 HB -0.47 -0.06 -0.04 -0.04 2.12 1.51 1aifB1 VAL 66 HG13 -0.67 0.06 0.09 -0.04 0.97 0.41 1aifB1 VAL 66 HG23 -0.12 -0.05 -0.12 -0.04 0.95 0.62 1aifB1 LYS 67 H -0.09 0.12 0.21 -0.55 8.42 8.10 1aifB1 LYS 67 HA -0.32 0.11 0.40 -0.75 4.32 3.76 1aifB1 LYS 67 HB2 -0.13 0.01 0.11 -0.04 1.87 1.82 1aifB1 LYS 67 HB3 -0.05 -0.06 0.11 -0.04 1.79 1.74 1aifB1 LYS 67 HG2 -0.01 0.09 -0.05 -0.04 1.46 1.45 1aifB1 LYS 67 HG3 -0.05 0.05 -0.07 -0.04 1.46 1.34 1aifB1 LYS 67 HD2 0.01 0.05 -0.08 -0.04 1.69 1.63 1aifB1 LYS 67 HD3 -0.03 0.01 -0.06 -0.04 1.68 1.57 1aifB1 LYS 67 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 1aifB1 LYS 67 HE3 0.07 -0.04 -0.16 -0.04 2.99 2.82 1aifB1 GLY 68 H -0.21 0.14 0.11 -0.55 8.43 7.93 1aifB1 GLY 68 HA2 -0.08 -0.01 0.37 -0.51 4.01 3.79 1aifB1 GLY 68 HA3 -0.06 0.11 0.48 -0.51 4.01 4.03 1aifB1 LYS 69 H -0.10 0.46 -1.01 -0.55 8.42 7.21 1aifB1 LYS 69 HA 0.10 0.15 0.59 -0.75 4.32 4.40 1aifB1 LYS 69 HB2 0.08 0.00 -0.02 -0.04 1.87 1.89 1aifB1 LYS 69 HB3 0.33 0.15 0.05 -0.04 1.79 2.28 1aifB1 LYS 69 HG2 0.00 -0.08 -0.07 -0.04 1.46 1.27 1aifB1 LYS 69 HG3 -0.08 -0.05 -0.13 -0.04 1.46 1.16 1aifB1 LYS 69 HD2 0.14 -0.09 -0.09 -0.04 1.69 1.61 1aifB1 LYS 69 HD3 0.10 0.13 -0.02 -0.04 1.68 1.84 1aifB1 LYS 69 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.85 1aifB1 LYS 69 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 1aifB1 PHE 70 H -0.07 0.25 0.10 -0.55 8.34 8.07 1aifB1 PHE 70 HA -0.06 0.40 1.19 -0.75 4.62 5.40 1aifB1 PHE 70 HB2 0.07 -0.12 -0.21 -0.04 3.15 2.85 1aifB1 PHE 70 HB3 -0.10 0.06 -0.18 -0.04 3.06 2.81 1aifB1 PHE 70 HD2 -0.08 -0.07 -0.83 -0.04 7.28 6.26 1aifB1 PHE 70 HE2 0.03 0.02 -0.12 -0.04 7.38 7.27 1aifB1 PHE 70 HZ 0.03 0.01 -0.07 -0.04 7.32 7.25 1aifB1 ILE 71 H 0.13 0.52 0.16 -0.55 8.25 8.51 1aifB1 ILE 71 HA 0.34 0.06 0.75 -0.75 4.18 4.57 1aifB1 ILE 71 HB 0.12 0.01 0.07 -0.04 1.89 2.05 1aifB1 ILE 71 HG12 0.04 -0.01 -0.05 -0.04 1.49 1.43 1aifB1 ILE 71 HG13 0.07 -0.07 0.09 -0.04 1.21 1.25 1aifB1 ILE 71 HG23 -0.02 0.02 -0.28 -0.04 0.93 0.61 1aifB1 ILE 71 HD13 0.12 0.08 -0.23 -0.04 0.88 0.81 1aifB1 ILE 72 H 0.43 0.06 0.08 -0.55 8.25 8.27 1aifB1 ILE 72 HA 0.12 0.22 0.69 -0.75 4.18 4.45 1aifB1 ILE 72 HB 0.00 -0.09 0.02 -0.04 1.89 1.79 1aifB1 ILE 72 HG12 0.08 -0.02 -0.09 -0.04 1.49 1.42 1aifB1 ILE 72 HG13 0.28 0.18 0.05 -0.04 1.21 1.68 1aifB1 ILE 72 HG23 0.04 0.02 -0.18 -0.04 0.93 0.77 1aifB1 ILE 72 HD13 0.22 -0.06 -0.08 -0.04 0.88 0.92 1aifB1 SER 73 H 0.17 0.63 0.29 -0.55 8.46 9.00 1aifB1 SER 73 HA 0.13 0.02 0.31 -0.75 4.49 4.20 1aifB1 SER 73 HB2 0.31 -0.06 0.06 -0.04 3.95 4.21 1aifB1 SER 73 HB3 0.21 0.16 -0.07 -0.04 3.93 4.19 1aifB1 ARG 74 H 0.32 0.23 0.07 -0.55 8.46 8.53 1aifB1 ARG 74 HA 0.25 -0.01 0.59 -0.75 4.34 4.42 1aifB1 ARG 74 HB2 0.04 -0.00 0.15 -0.04 1.90 2.05 1aifB1 ARG 74 HB3 -0.01 -0.10 -0.16 -0.04 1.80 1.48 1aifB1 ARG 74 HG2 0.07 -0.10 -0.32 -0.04 1.67 1.29 1aifB1 ARG 74 HG3 0.05 0.12 -0.60 -0.04 1.67 1.20 1aifB1 ARG 74 HD2 -0.22 0.01 -0.30 -0.04 3.22 2.66 1aifB1 ARG 74 HD3 -0.31 -0.08 -0.23 -0.04 3.22 2.56 1aifB1 ASP 75 H 0.22 0.20 0.12 -0.55 8.40 8.39 1aifB1 ASP 75 HA 0.26 0.33 1.28 -0.75 4.63 5.75 1aifB1 ASP 75 HB2 0.16 0.01 0.09 -0.04 2.71 2.93 1aifB1 ASP 75 HB3 0.15 -0.11 0.08 -0.04 2.70 2.78 1aifB1 ASP 76 H 0.23 0.27 0.12 -0.55 8.40 8.46 1aifB1 ASP 76 HA 0.22 0.13 0.33 -0.75 4.63 4.56 1aifB1 ASP 76 HB2 0.19 -0.03 0.09 -0.04 2.71 2.92 1aifB1 ASP 76 HB3 0.27 0.07 -0.00 -0.04 2.70 3.00 1aifB1 SER 77 H 0.13 0.06 -0.18 -0.55 8.46 7.92 1aifB1 SER 77 HA 0.08 0.09 0.24 -0.75 4.49 4.14 1aifB1 SER 77 HB2 0.06 0.06 0.05 -0.04 3.95 4.07 1aifB1 SER 77 HB3 0.07 -0.02 0.09 -0.04 3.93 4.04 1aifB1 LYS 78 H 0.11 0.03 -0.41 -0.55 8.42 7.59 1aifB1 LYS 78 HA 0.07 0.08 0.37 -0.75 4.32 4.09 1aifB1 LYS 78 HB2 0.15 0.05 0.19 -0.04 1.87 2.22 1aifB1 LYS 78 HB3 0.17 -0.01 0.11 -0.04 1.79 2.02 1aifB1 LYS 78 HG2 0.09 0.05 0.01 -0.04 1.46 1.58 1aifB1 LYS 78 HG3 0.08 -0.07 -0.06 -0.04 1.46 1.37 1aifB1 LYS 78 HD2 0.11 -0.10 0.04 -0.04 1.69 1.69 1aifB1 LYS 78 HD3 0.12 -0.02 0.02 -0.04 1.68 1.77 1aifB1 LYS 78 HE2 0.04 0.03 -0.02 -0.04 2.99 3.00 1aifB1 LYS 78 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.96 1aifB1 SER 79 H 0.10 0.26 -0.41 -0.55 8.46 7.86 1aifB1 SER 79 HA 0.07 -0.01 0.32 -0.75 4.49 4.13 1aifB1 SER 79 HB2 -0.01 -0.06 0.24 -0.04 3.95 4.08 1aifB1 SER 79 HB3 0.09 -0.02 0.16 -0.04 3.93 4.13 1aifB1 ARG 80 H 0.04 0.01 -0.33 -0.55 8.46 7.62 1aifB1 ARG 80 HA -0.16 0.18 0.72 -0.75 4.34 4.32 1aifB1 ARG 80 HB2 -0.11 -0.09 -0.03 -0.04 1.90 1.62 1aifB1 ARG 80 HB3 -0.33 -0.02 0.03 -0.04 1.80 1.43 1aifB1 ARG 80 HG2 -0.05 0.07 -0.23 -0.04 1.67 1.43 1aifB1 ARG 80 HG3 0.04 0.01 -0.04 -0.04 1.67 1.64 1aifB1 ARG 80 HD2 -0.11 -0.05 -0.07 -0.04 3.22 2.95 1aifB1 ARG 80 HD3 -0.02 0.06 -0.01 -0.04 3.22 3.20 1aifB1 LEU 81 H -0.19 0.51 0.26 -0.55 8.37 8.41 1aifB1 LEU 81 HA 0.07 0.04 0.90 -0.75 4.35 4.60 1aifB1 LEU 81 HB2 -0.19 0.00 -0.15 -0.04 1.64 1.26 1aifB1 LEU 81 HB3 -0.14 0.04 0.12 -0.04 1.64 1.62 1aifB1 LEU 81 HG -0.12 -0.06 -0.17 -0.04 1.64 1.25 1aifB1 LEU 81 HD13 -0.59 -0.02 -0.21 -0.04 0.93 0.06 1aifB1 LEU 81 HD23 0.41 0.01 -0.42 -0.04 0.89 0.85 1aifB1 TYR 82 H 0.38 0.23 0.18 -0.55 8.29 8.53 1aifB1 TYR 82 HA 0.10 0.21 0.64 -0.75 4.56 4.75 1aifB1 TYR 82 HB2 0.05 -0.04 0.01 -0.04 3.06 3.04 1aifB1 TYR 82 HB3 -0.01 0.03 -0.04 -0.04 2.98 2.92 1aifB1 TYR 82 HD2 0.03 0.02 -0.09 -0.04 7.15 7.06 1aifB1 TYR 82 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.75 1aifB1 LEU 83 H -0.15 0.67 0.09 -0.55 8.37 8.43 1aifB1 LEU 83 HA -0.15 0.25 0.90 -0.75 4.35 4.60 1aifB1 LEU 83 HB2 -1.44 0.01 -0.25 -0.04 1.64 -0.09 1aifB1 LEU 83 HB3 -1.57 -0.05 0.05 -0.04 1.64 0.02 1aifB1 LEU 83 HG -0.35 0.10 -0.47 -0.04 1.64 0.87 1aifB1 LEU 83 HD13 -0.14 0.00 -0.12 -0.04 0.93 0.63 1aifB1 LEU 83 HD23 -0.53 -0.02 -0.20 -0.04 0.89 0.09 1aifB1 GLN 84 H -0.08 0.33 0.10 -0.55 8.47 8.28 1aifB1 GLN 84 HA -0.20 0.18 0.67 -0.75 4.36 4.25 1aifB1 GLN 84 HB2 -0.04 -0.01 0.14 -0.04 2.15 2.19 1aifB1 GLN 84 HB3 -0.07 0.01 -0.12 -0.04 2.02 1.79 1aifB1 GLN 84 HG2 -0.09 0.19 0.22 -0.04 2.40 2.69 1aifB1 GLN 84 HG3 -0.05 -0.08 0.01 -0.04 2.39 2.23 1aifB1 GLN 84 HE21 -0.06 -0.06 -0.05 -0.04 6.97 6.75 1aifB1 GLN 84 HE22 -0.09 0.04 -0.12 -0.04 7.69 7.48 1aifB1 MET 85 H -0.31 0.23 0.23 -0.55 8.47 8.07 1aifB1 MET 85 HA -0.30 0.25 0.94 -0.75 4.52 4.65 1aifB1 MET 85 HB2 -1.00 0.04 -0.08 -0.04 2.15 1.08 1aifB1 MET 85 HB3 -1.64 -0.01 -0.13 -0.04 2.03 0.21 1aifB1 MET 85 HG2 -0.48 -0.04 0.14 -0.04 2.63 2.20 1aifB1 MET 85 HG3 -0.46 -0.02 0.02 -0.04 2.56 2.06 1aifB1 MET 85 HE3 -0.85 0.01 -0.11 -0.04 2.10 1.11 1aifB1 ASN 86 H 0.03 0.99 0.42 -0.55 8.53 9.43 1aifB1 ASN 86 HA -0.07 0.17 1.10 -0.75 4.76 5.20 1aifB1 ASN 86 HB2 0.01 0.11 0.07 -0.04 2.88 3.03 1aifB1 ASN 86 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.72 1aifB1 ASN 86 HD21 -0.03 -0.05 -0.14 -0.04 7.03 6.76 1aifB1 ASN 86 HD22 -0.01 0.10 -0.10 -0.04 7.74 7.69 1aifB1 SER 87 H -0.02 0.32 0.14 -0.55 8.46 8.36 1aifB1 SER 87 HA 0.00 0.05 0.35 -0.75 4.49 4.13 1aifB1 SER 87 HB2 0.01 -0.04 -0.13 -0.04 3.95 3.75 1aifB1 SER 87 HB3 0.04 0.23 0.28 -0.04 3.93 4.44 1aifB1 LEU 88 H -0.02 0.30 -0.23 -0.55 8.37 7.88 1aifB1 LEU 88 HA 0.05 0.05 0.12 -0.75 4.35 3.82 1aifB1 LEU 88 HB2 -0.05 0.17 -0.08 -0.04 1.64 1.64 1aifB1 LEU 88 HB3 -0.02 -0.00 -0.24 -0.04 1.64 1.34 1aifB1 LEU 88 HG -0.19 0.08 -0.26 -0.04 1.64 1.23 1aifB1 LEU 88 HD13 -0.16 -0.00 -0.22 -0.04 0.93 0.50 1aifB1 LEU 88 HD23 -0.14 -0.00 -0.15 -0.04 0.89 0.56 1aifB1 ARG 89 H 0.07 0.13 0.10 -0.55 8.46 8.21 1aifB1 ARG 89 HA 0.03 0.23 0.98 -0.75 4.34 4.82 1aifB1 ARG 89 HB2 0.06 0.04 0.06 -0.04 1.90 2.01 1aifB1 ARG 89 HB3 0.04 -0.18 0.15 -0.04 1.80 1.77 1aifB1 ARG 89 HG2 0.03 0.00 0.02 -0.04 1.67 1.68 1aifB1 ARG 89 HG3 0.04 0.20 -0.20 -0.04 1.67 1.66 1aifB1 ARG 89 HD2 0.03 -0.05 0.03 -0.04 3.22 3.18 1aifB1 ARG 89 HD3 0.03 0.06 -0.01 -0.04 3.22 3.25 1aifB1 ALA 90 H 0.03 0.16 0.15 -0.55 8.40 8.20 1aifB1 ALA 90 HA 0.04 0.17 0.44 -0.75 4.34 4.24 1aifB1 ALA 90 HB3 0.04 0.01 0.14 -0.04 1.41 1.55 1aifB1 GLU 91 H 0.04 0.06 -0.03 -0.55 8.60 8.12 1aifB1 GLU 91 HA 0.05 0.05 0.31 -0.75 4.29 3.94 1aifB1 GLU 91 HB2 0.05 -0.10 0.07 -0.04 2.09 2.07 1aifB1 GLU 91 HB3 0.06 0.11 -0.05 -0.04 1.99 2.07 1aifB1 GLU 91 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 1aifB1 GLU 91 HG3 0.04 0.03 0.06 -0.04 2.34 2.43 1aifB1 ASP 92 H 0.08 0.10 -0.70 -0.55 8.40 7.32 1aifB1 ASP 92 HA 0.14 0.08 0.11 -0.75 4.63 4.20 1aifB1 ASP 92 HB2 0.09 0.08 -0.00 -0.04 2.71 2.85 1aifB1 ASP 92 HB3 0.21 -0.01 0.04 -0.04 2.70 2.89 1aifB1 THR 93 H 0.06 0.62 -0.25 -0.55 8.28 8.16 1aifB1 THR 93 HA 0.07 0.05 0.54 -0.75 4.39 4.29 1aifB1 THR 93 HB 0.04 -0.05 0.14 -0.04 4.32 4.42 1aifB1 THR 93 HG23 0.03 -0.02 0.22 -0.04 1.22 1.41 1aifB1 GLY 94 H 0.05 0.42 0.44 -0.55 8.43 8.79 1aifB1 GLY 94 HA2 -0.04 0.01 0.32 -0.51 4.01 3.78 1aifB1 GLY 94 HA3 -0.14 0.08 0.39 -0.51 4.01 3.83 1aifB1 ILE 95 H -0.20 0.44 0.26 -0.55 8.25 8.19 1aifB1 ILE 95 HA -0.08 0.33 1.00 -0.75 4.18 4.68 1aifB1 ILE 95 HB -0.39 -0.02 0.15 -0.04 1.89 1.59 1aifB1 ILE 95 HG12 -0.06 -0.03 -0.28 -0.04 1.49 1.08 1aifB1 ILE 95 HG13 -0.06 0.14 0.07 -0.04 1.21 1.32 1aifB1 ILE 95 HG23 -0.21 -0.00 -0.09 -0.04 0.93 0.58 1aifB1 ILE 95 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 1aifB1 TYR 96 H 0.13 0.35 0.19 -0.55 8.29 8.40 1aifB1 TYR 96 HA -0.05 0.30 1.23 -0.75 4.56 5.29 1aifB1 TYR 96 HB2 0.08 -0.03 0.14 -0.04 3.06 3.21 1aifB1 TYR 96 HB3 0.37 0.03 -0.03 -0.04 2.98 3.31 1aifB1 TYR 96 HD2 0.03 0.02 -0.14 -0.04 7.15 7.01 1aifB1 TYR 96 HE2 0.03 0.01 -0.12 -0.04 6.85 6.74 1aifB1 TYR 97 H 0.01 0.61 0.27 -0.55 8.29 8.62 1aifB1 TYR 97 HA 0.13 0.01 0.63 -0.75 4.56 4.58 1aifB1 TYR 97 HB2 0.11 -0.05 -0.03 -0.04 3.06 3.05 1aifB1 TYR 97 HB3 0.31 -0.02 -0.12 -0.04 2.98 3.10 1aifB1 TYR 97 HD2 0.28 -0.07 -0.33 -0.04 7.15 6.99 1aifB1 TYR 97 HE2 0.11 0.10 -0.13 -0.04 6.85 6.88 1aifB1 CYS 98 H 0.01 0.10 0.09 -0.55 8.50 8.16 1aifB1 CYS 98 HA -0.85 0.23 0.86 -0.75 4.58 4.06 1aifB1 CYS 98 HB2 -1.01 0.11 -0.08 -0.04 2.97 1.94 1aifB1 CYS 98 HB3 -0.29 -0.12 0.13 -0.04 2.97 2.65 1aifB1 VAL 99 H -0.60 0.54 0.26 -0.55 8.24 7.89 1aifB1 VAL 99 HA -0.42 0.16 1.04 -0.75 4.13 4.15 1aifB1 VAL 99 HB -1.63 -0.01 0.07 -0.04 2.12 0.51 1aifB1 VAL 99 HG13 -0.91 -0.03 -0.08 -0.04 0.97 -0.08 1aifB1 VAL 99 HG23 -0.68 0.04 -0.25 -0.04 0.95 0.01 1aifB1 LEU 100 H -0.28 0.27 0.13 -0.55 8.37 7.95 1aifB1 LEU 100 HA -0.62 0.20 1.13 -0.75 4.35 4.31 1aifB1 LEU 100 HB2 -0.39 0.11 0.07 -0.04 1.64 1.39 1aifB1 LEU 100 HB3 -0.40 -0.07 -0.13 -0.04 1.64 1.00 1aifB1 LEU 100 HG -0.12 -0.04 0.08 -0.04 1.64 1.52 1aifB1 LEU 100 HD13 -0.02 0.01 -0.41 -0.04 0.93 0.47 1aifB1 LEU 100 HD23 -0.38 -0.01 -0.09 -0.04 0.89 0.37 1aifB1 ARG 101 H -1.21 0.39 0.24 -0.55 8.46 7.33 1aifB1 ARG 101 HA -0.02 0.24 1.07 -0.75 4.34 4.87 1aifB1 ARG 101 HB2 -0.13 -0.09 -0.01 -0.04 1.90 1.63 1aifB1 ARG 101 HB3 -1.63 -0.04 0.01 -0.04 1.80 0.09 1aifB1 ARG 101 HG2 1.07 -0.05 -0.17 -0.04 1.67 2.47 1aifB1 ARG 101 HG3 0.89 0.01 -0.78 -0.04 1.67 1.75 1aifB1 ARG 101 HD2 0.25 0.09 -0.10 -0.04 3.22 3.41 1aifB1 ARG 101 HD3 0.19 -0.20 -0.43 -0.04 3.22 2.74 1aifB1 PRO 102 HA 0.41 0.05 0.85 -0.51 4.44 5.23 1aifB1 PRO 102 HB2 0.85 0.02 0.03 -0.04 2.28 3.13 1aifB1 PRO 102 HB3 0.73 -0.00 0.04 -0.04 2.02 2.74 1aifB1 PRO 102 HG2 0.49 -0.03 0.03 -0.04 2.03 2.48 1aifB1 PRO 102 HG3 0.39 0.09 0.04 -0.04 2.03 2.51 1aifB1 PRO 102 HD2 0.28 0.19 0.19 -0.04 3.68 4.30 1aifB1 PRO 102 HD3 0.49 0.14 0.07 -0.04 3.65 4.30 1aifB1 LEU 103 H 0.21 0.56 0.26 -0.55 8.37 8.86 1aifB1 LEU 103 HA 0.22 0.20 0.59 -0.75 4.35 4.60 1aifB1 LEU 103 HB2 0.06 0.03 0.02 -0.04 1.64 1.71 1aifB1 LEU 103 HB3 0.03 -0.01 0.13 -0.04 1.64 1.75 1aifB1 LEU 103 HG 0.47 -0.03 -0.32 -0.04 1.64 1.71 1aifB1 LEU 103 HD13 0.20 -0.04 -0.19 -0.04 0.93 0.86 1aifB1 LEU 103 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 1aifB1 PHE 104 H 0.50 0.14 -0.66 -0.55 8.34 7.77 1aifB1 PHE 104 HA 0.05 0.03 0.41 -0.75 4.62 4.36 1aifB1 PHE 104 HB2 0.07 0.04 -0.25 -0.04 3.15 2.97 1aifB1 PHE 104 HB3 0.05 -0.06 0.01 -0.04 3.06 3.02 1aifB1 PHE 104 HD2 0.01 -0.00 -0.11 -0.04 7.28 7.14 1aifB1 PHE 104 HE2 -0.20 -0.01 -0.02 -0.04 7.38 7.12 1aifB1 PHE 104 HZ -1.34 -0.01 -0.01 -0.04 7.32 5.92 1aifB1 TYR 105 H 0.28 0.07 0.09 -0.55 8.29 8.19 1aifB1 TYR 105 HA -0.06 0.11 0.38 -0.75 4.56 4.24 1aifB1 TYR 105 HB2 0.01 -0.02 0.16 -0.04 3.06 3.16 1aifB1 TYR 105 HB3 0.02 -0.04 0.13 -0.04 2.98 3.05 1aifB1 TYR 105 HD2 -0.07 0.00 -0.03 -0.04 7.15 7.01 1aifB1 TYR 105 HE2 -0.11 -0.01 -0.01 -0.04 6.85 6.68 1aifB1 TYR 106 H 0.25 0.08 -0.02 -0.55 8.29 8.04 1aifB1 TYR 106 HA 0.00 0.24 0.54 -0.75 4.56 4.59 1aifB1 TYR 106 HB2 0.07 -0.10 -0.10 -0.04 3.06 2.89 1aifB1 TYR 106 HB3 0.02 0.00 -0.17 -0.04 2.98 2.79 1aifB1 TYR 106 HD2 -0.00 -0.06 0.09 -0.04 7.15 7.14 1aifB1 TYR 106 HE2 -0.04 -0.04 0.02 -0.04 6.85 6.75 1aifB1 ALA 107 H 0.28 0.52 0.18 -0.55 8.40 8.84 1aifB1 ALA 107 HA -0.03 0.05 0.37 -0.75 4.34 3.98 1aifB1 ALA 107 HB3 -0.07 0.04 0.06 -0.04 1.41 1.40 1aifB1 VAL 108 H -0.15 0.28 0.23 -0.55 8.24 8.05 1aifB1 VAL 108 HA -0.03 0.16 1.02 -0.75 4.13 4.52 1aifB1 VAL 108 HB -0.12 -0.03 -0.07 -0.04 2.12 1.86 1aifB1 VAL 108 HG13 -0.23 0.02 -0.02 -0.04 0.97 0.70 1aifB1 VAL 108 HG23 -0.06 0.05 0.05 -0.04 0.95 0.95 1aifB1 ASP 109 H 0.01 0.05 0.13 -0.55 8.40 8.05 1aifB1 ASP 109 HA -0.09 0.07 0.55 -0.75 4.63 4.41 1aifB1 ASP 109 HB2 -0.17 0.02 -0.12 -0.04 2.71 2.39 1aifB1 ASP 109 HB3 0.14 -0.03 0.02 -0.04 2.70 2.79 1aifB1 TYR 110 H 0.04 0.48 0.28 -0.55 8.29 8.54 1aifB1 TYR 110 HA 0.13 0.18 0.92 -0.75 4.56 5.04 1aifB1 TYR 110 HB2 -0.07 -0.06 0.13 -0.04 3.06 3.02 1aifB1 TYR 110 HB3 0.01 0.00 0.14 -0.04 2.98 3.09 1aifB1 TYR 110 HD2 0.00 0.08 0.06 -0.04 7.15 7.24 1aifB1 TYR 110 HE2 0.07 -0.03 -0.01 -0.04 6.85 6.84 1aifB1 TRP 111 H 0.32 0.31 0.27 -0.55 7.97 8.32 1aifB1 TRP 111 HA -0.07 0.12 0.75 -0.75 4.62 4.66 1aifB1 TRP 111 HB2 -0.08 0.01 0.02 -0.04 3.23 3.14 1aifB1 TRP 111 HB3 -0.11 0.04 0.09 -0.04 3.23 3.21 1aifB1 TRP 111 HD1 -0.07 -0.08 -0.71 -0.04 7.22 6.32 1aifB1 TRP 111 HE1 -0.02 -0.02 -0.17 -0.04 10.20 9.95 1aifB1 TRP 111 HE3 -0.29 0.00 -0.11 -0.04 7.59 7.15 1aifB1 TRP 111 HZ2 0.03 0.00 -0.10 -0.04 7.44 7.33 1aifB1 TRP 111 HZ3 -0.19 -0.02 -0.14 -0.04 7.13 6.74 1aifB1 TRP 111 HH2 0.04 -0.02 -0.12 -0.04 7.19 7.05 1aifB1 GLY 112 H 0.19 0.06 0.10 -0.55 8.43 8.23 1aifB1 GLY 112 HA2 0.06 0.20 0.93 -0.51 4.01 4.70 1aifB1 GLY 112 HA3 0.04 -0.01 0.50 -0.51 4.01 4.02 1aifB1 GLN 113 H 0.10 0.08 0.29 -0.55 8.47 8.40 1aifB1 GLN 113 HA 0.18 0.28 1.09 -0.75 4.36 5.16 1aifB1 GLN 113 HB2 0.06 -0.02 0.12 -0.04 2.15 2.27 1aifB1 GLN 113 HB3 0.08 0.05 -0.00 -0.04 2.02 2.12 1aifB1 GLN 113 HG2 0.04 -0.00 0.01 -0.04 2.40 2.41 1aifB1 GLN 113 HG3 0.06 0.03 0.04 -0.04 2.39 2.48 1aifB1 GLN 113 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1aifB1 GLN 113 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 1aifB1 GLY 114 H 0.15 -0.06 0.25 -0.55 8.43 8.22 1aifB1 GLY 114 HA2 0.12 0.36 0.37 -0.51 4.01 4.35 1aifB1 GLY 114 HA3 0.07 0.13 0.64 -0.51 4.01 4.33 1aifB1 THR 115 H 0.01 0.17 0.22 -0.55 8.28 8.14 1aifB1 THR 115 HA 0.02 0.06 0.35 -0.75 4.39 4.07 1aifB1 THR 115 HB 0.01 -0.00 0.04 -0.04 4.32 4.32 1aifB1 THR 115 HG23 0.02 0.06 0.11 -0.04 1.22 1.37 1aifB1 SER 116 H -0.01 0.10 0.16 -0.55 8.46 8.16 1aifB1 SER 116 HA -0.00 0.23 0.64 -0.75 4.49 4.59 1aifB1 SER 116 HB2 -0.04 -0.01 0.08 -0.04 3.95 3.95 1aifB1 SER 116 HB3 -0.04 -0.04 0.13 -0.04 3.93 3.93 1aifB1 VAL 117 H 0.05 0.65 0.49 -0.55 8.24 8.87 1aifB1 VAL 117 HA -0.02 0.15 0.84 -0.75 4.13 4.35 1aifB1 VAL 117 HB 0.19 0.02 0.15 -0.04 2.12 2.43 1aifB1 VAL 117 HG13 -0.08 -0.02 -0.20 -0.04 0.97 0.64 1aifB1 VAL 117 HG23 -0.10 -0.01 -0.10 -0.04 0.95 0.70 1aifB1 THR 118 H -0.01 0.42 0.29 -0.55 8.28 8.43 1aifB1 THR 118 HA 0.02 0.15 1.07 -0.75 4.39 4.88 1aifB1 THR 118 HB -0.02 -0.05 0.16 -0.04 4.32 4.38 1aifB1 THR 118 HG23 0.02 0.00 -0.21 -0.04 1.22 0.99 1aifB1 VAL 119 H 0.04 0.23 0.10 -0.55 8.24 8.06 1aifB1 VAL 119 HA 0.03 0.30 0.70 -0.75 4.13 4.40 1aifB1 VAL 119 HB 0.04 -0.01 0.07 -0.04 2.12 2.18 1aifB1 VAL 119 HG13 0.02 -0.04 -0.44 -0.04 0.97 0.47 1aifB1 VAL 119 HG23 0.01 0.03 -0.26 -0.04 0.95 0.69 1aifB1 SER 120 H 0.07 0.60 0.12 -0.55 8.46 8.70 1aifB1 SER 120 HA 0.07 0.08 0.57 -0.75 4.49 4.46 1aifB1 SER 120 HB2 0.27 0.02 -0.30 -0.04 3.95 3.90 1aifB1 SER 120 HB3 0.23 0.03 -0.19 -0.04 3.93 3.96 1aifB1 SER 121 H 0.01 0.12 0.13 -0.55 8.46 8.17 1aifB1 SER 121 HA 0.00 0.14 0.63 -0.75 4.49 4.51 1aifB1 SER 121 HB2 -0.03 0.03 0.04 -0.04 3.95 3.95 1aifB1 SER 121 HB3 -0.01 0.03 0.15 -0.04 3.93 4.06 1aifB1 ALA 122 H -0.04 -0.10 -0.38 -0.55 8.40 7.33 1aifB1 ALA 122 HA -0.09 0.16 0.35 -0.75 4.34 4.01 1aifB1 ALA 122 HB3 -0.35 -0.03 0.07 -0.04 1.41 1.05 1aifB1 LYS 123 H -0.16 0.24 0.12 -0.55 8.42 8.07 1aifB1 LYS 123 HA 0.06 0.13 0.85 -0.75 4.32 4.61 1aifB1 LYS 123 HB2 -0.01 0.01 -0.22 -0.04 1.87 1.61 1aifB1 LYS 123 HB3 -0.01 0.04 -0.00 -0.04 1.79 1.78 1aifB1 LYS 123 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 1aifB1 LYS 123 HG3 0.04 0.15 0.00 -0.04 1.46 1.61 1aifB1 LYS 123 HD2 0.06 -0.20 0.19 -0.04 1.69 1.70 1aifB1 LYS 123 HD3 0.03 0.09 0.09 -0.04 1.68 1.84 1aifB1 LYS 123 HE2 0.03 0.00 0.05 -0.04 2.99 3.04 1aifB1 LYS 123 HE3 0.02 -0.01 0.06 -0.04 2.99 3.02 1aifB1 THR 124 H 0.11 0.08 0.13 -0.55 8.28 8.05 1aifB1 THR 124 HA 0.27 -0.01 0.36 -0.75 4.39 4.26 1aifB1 THR 124 HB 0.09 -0.00 0.08 -0.04 4.32 4.45 1aifB1 THR 124 HG23 0.14 0.01 -0.04 -0.04 1.22 1.30 1aifB1 THR 125 H 0.24 0.12 0.22 -0.55 8.28 8.31 1aifB1 THR 125 HA 0.09 0.10 0.56 -0.75 4.39 4.39 1aifB1 THR 125 HB 0.14 -0.11 -0.08 -0.04 4.32 4.24 1aifB1 THR 125 HG23 0.07 0.08 -0.04 -0.04 1.22 1.28 1aifB1 PRO 126 HA -0.04 0.05 0.67 -0.51 4.44 4.61 1aifB1 PRO 126 HB2 -0.01 0.09 0.07 -0.04 2.28 2.39 1aifB1 PRO 126 HB3 0.05 0.01 0.14 -0.04 2.02 2.18 1aifB1 PRO 126 HG2 0.02 0.08 0.02 -0.04 2.03 2.11 1aifB1 PRO 126 HG3 0.03 -0.00 0.07 -0.04 2.03 2.08 1aifB1 PRO 126 HD2 0.06 0.10 0.26 -0.04 3.68 4.05 1aifB1 PRO 126 HD3 0.07 0.10 0.12 -0.04 3.65 3.91 1aifB1 PRO 127 HA -0.04 0.35 0.37 -0.51 4.44 4.61 1aifB1 PRO 127 HB2 -0.28 -0.06 -0.20 -0.04 2.28 1.70 1aifB1 PRO 127 HB3 -0.50 0.03 -0.14 -0.04 2.02 1.37 1aifB1 PRO 127 HG2 -0.19 -0.05 0.03 -0.04 2.03 1.78 1aifB1 PRO 127 HG3 -0.32 -0.01 -0.06 -0.04 2.03 1.60 1aifB1 PRO 127 HD2 -0.12 0.06 0.22 -0.04 3.68 3.80 1aifB1 PRO 127 HD3 -0.58 0.12 0.19 -0.04 3.65 3.34 1aifB1 SER 128 H -0.11 0.58 0.09 -0.55 8.46 8.48 1aifB1 SER 128 HA -0.20 0.10 0.94 -0.75 4.49 4.58 1aifB1 SER 128 HB2 -0.18 0.03 0.36 -0.04 3.95 4.13 1aifB1 SER 128 HB3 -0.22 -0.03 0.21 -0.04 3.93 3.85 1aifB1 VAL 129 H -0.26 0.10 -0.09 -0.55 8.24 7.44 1aifB1 VAL 129 HA -0.29 0.06 0.40 -0.75 4.13 3.54 1aifB1 VAL 129 HB -0.16 0.01 -0.04 -0.04 2.12 1.89 1aifB1 VAL 129 HG13 -0.15 -0.01 -0.01 -0.04 0.97 0.76 1aifB1 VAL 129 HG23 -0.18 -0.01 0.00 -0.04 0.95 0.72 1aifB1 TYR 130 H -0.08 0.23 0.34 -0.55 8.29 8.23 1aifB1 TYR 130 HA -0.01 0.08 0.43 -0.75 4.56 4.31 1aifB1 TYR 130 HB2 0.01 -0.12 0.05 -0.04 3.06 2.96 1aifB1 TYR 130 HB3 0.01 0.04 0.17 -0.04 2.98 3.16 1aifB1 TYR 130 HD2 0.01 -0.12 0.11 -0.04 7.15 7.10 1aifB1 TYR 130 HE2 0.01 -0.11 0.04 -0.04 6.85 6.75 1aifB1 PRO 131 HA 0.09 0.11 0.68 -0.51 4.44 4.81 1aifB1 PRO 131 HB2 0.07 -0.08 0.19 -0.04 2.28 2.42 1aifB1 PRO 131 HB3 0.07 0.08 0.25 -0.04 2.02 2.37 1aifB1 PRO 131 HG2 0.06 -0.01 0.09 -0.04 2.03 2.14 1aifB1 PRO 131 HG3 0.06 0.04 0.12 -0.04 2.03 2.21 1aifB1 PRO 131 HD2 0.16 0.13 0.28 -0.04 3.68 4.21 1aifB1 PRO 131 HD3 0.13 0.13 0.24 -0.04 3.65 4.12 1aifB1 LEU 132 H 0.13 0.27 0.22 -0.55 8.37 8.44 1aifB1 LEU 132 HA 0.06 0.21 0.82 -0.75 4.35 4.68 1aifB1 LEU 132 HB2 0.13 -0.19 0.08 -0.04 1.64 1.62 1aifB1 LEU 132 HB3 0.06 0.08 0.13 -0.04 1.64 1.87 1aifB1 LEU 132 HG 0.12 -0.06 -0.54 -0.04 1.64 1.12 1aifB1 LEU 132 HD13 0.10 -0.01 -0.20 -0.04 0.93 0.78 1aifB1 LEU 132 HD23 0.07 0.10 0.04 -0.04 0.89 1.05 1aifB1 ALA 133 H 0.04 0.07 -0.01 -0.55 8.40 7.95 1aifB1 ALA 133 HA 0.00 0.07 0.54 -0.75 4.34 4.20 1aifB1 ALA 133 HB3 0.02 -0.05 0.18 -0.04 1.41 1.51 1aifB1 PRO 134 HA -0.08 0.40 0.98 -0.51 4.44 5.23 1aifB1 PRO 134 HB2 -0.32 -0.07 0.02 -0.04 2.28 1.86 1aifB1 PRO 134 HB3 -0.25 0.00 0.06 -0.04 2.02 1.79 1aifB1 PRO 134 HG2 -0.41 -0.01 0.06 -0.04 2.03 1.63 1aifB1 PRO 134 HG3 -0.19 0.41 0.05 -0.04 2.03 2.26 1aifB1 PRO 134 HD2 -0.16 0.05 0.18 -0.04 3.68 3.72 1aifB1 PRO 134 HD3 -0.09 0.06 0.23 -0.04 3.65 3.80 1aifB1 GLY 135 H -0.04 0.13 -0.08 -0.55 8.43 7.89 1aifB1 GLY 135 HA2 -0.01 0.04 0.34 -0.51 4.01 3.86 1aifB1 GLY 135 HA3 -0.03 0.24 0.95 -0.51 4.01 4.66 1aifB1 SER 136 H -0.02 0.10 0.03 -0.55 8.46 8.02 1aifB1 SER 136 HA 0.06 0.16 0.23 -0.75 4.49 4.19 1aifB1 SER 136 HB2 0.07 0.00 0.16 -0.04 3.95 4.14 1aifB1 SER 136 HB3 0.04 0.08 0.14 -0.04 3.93 4.16 1aifB1 ALA 137 H -0.05 0.03 -0.07 -0.55 8.40 7.76 1aifB1 ALA 137 HA -0.00 0.05 0.38 -0.75 4.34 4.02 1aifB1 ALA 137 HB3 0.11 0.08 -0.00 -0.04 1.41 1.55 1aifB1 ALA 138 H -0.48 0.17 0.07 -0.55 8.40 7.62 1aifB1 ALA 138 HA -0.14 0.07 0.73 -0.75 4.34 4.24 1aifB1 ALA 138 HB3 -0.36 0.02 0.18 -0.04 1.41 1.20 1aifB1 GLN 139 H -0.04 0.06 0.12 -0.55 8.47 8.06 1aifB1 GLN 139 HA 0.04 0.32 0.85 -0.75 4.36 4.81 1aifB1 GLN 139 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 1aifB1 GLN 139 HB3 0.04 -0.00 -0.02 -0.04 2.02 1.99 1aifB1 GLN 139 HG2 0.01 0.17 -0.23 -0.04 2.40 2.31 1aifB1 GLN 139 HG3 0.03 -0.01 -0.05 -0.04 2.39 2.32 1aifB1 GLN 139 HE21 0.27 0.02 -0.11 -0.04 6.97 7.11 1aifB1 GLN 139 HE22 0.11 0.07 -0.81 -0.04 7.69 7.02 1aifB1 THR 140 H -0.02 -0.01 0.09 -0.55 8.28 7.80 1aifB1 THR 140 HA -0.00 -0.07 0.30 -0.75 4.39 3.86 1aifB1 THR 140 HB -0.03 0.05 0.11 -0.04 4.32 4.40 1aifB1 THR 140 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.09 1aifB1 ASN 141 H 0.01 -0.07 0.17 -0.55 8.53 8.09 1aifB1 ASN 141 HA 0.02 -0.05 0.35 -0.75 4.76 4.33 1aifB1 ASN 141 HB2 0.00 0.14 -0.04 -0.04 2.88 2.94 1aifB1 ASN 141 HB3 0.01 -0.11 0.18 -0.04 2.79 2.83 1aifB1 ASN 141 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.94 1aifB1 ASN 141 HD22 0.00 0.04 -0.04 -0.04 7.74 7.70 1aifB1 SER 142 H 0.02 0.02 0.13 -0.55 8.46 8.09 1aifB1 SER 142 HA 0.06 0.28 0.97 -0.75 4.49 5.04 1aifB1 SER 142 HB2 0.05 -0.02 0.02 -0.04 3.95 3.95 1aifB1 SER 142 HB3 0.04 -0.01 0.09 -0.04 3.93 4.01 1aifB1 MET 143 H 0.05 0.48 0.19 -0.55 8.47 8.64 1aifB1 MET 143 HA 0.01 -0.09 -0.01 -0.75 4.52 3.68 1aifB1 MET 143 HB2 -0.03 0.09 -0.08 -0.04 2.15 2.08 1aifB1 MET 143 HB3 -0.01 0.05 0.20 -0.04 2.03 2.24 1aifB1 MET 143 HG2 -0.00 -0.17 -0.95 -0.04 2.63 1.46 1aifB1 MET 143 HG3 -0.03 0.03 -0.42 -0.04 2.56 2.10 1aifB1 MET 143 HE3 -0.03 0.00 -0.12 -0.04 2.10 1.91 1aifB1 VAL 144 H -0.06 0.21 -0.18 -0.55 8.24 7.65 1aifB1 VAL 144 HA -0.15 0.22 0.82 -0.75 4.13 4.26 1aifB1 VAL 144 HB -0.29 0.11 -0.25 -0.04 2.12 1.64 1aifB1 VAL 144 HG13 -0.08 -0.02 -0.18 -0.04 0.97 0.65 1aifB1 VAL 144 HG23 -0.34 -0.02 -0.05 -0.04 0.95 0.51 1aifB1 THR 145 H -0.17 0.15 0.15 -0.55 8.28 7.86 1aifB1 THR 145 HA -0.14 0.36 1.23 -0.75 4.39 5.08 1aifB1 THR 145 HB -0.09 -0.04 0.06 -0.04 4.32 4.21 1aifB1 THR 145 HG23 -0.10 0.03 -0.12 -0.04 1.22 0.99 1aifB1 LEU 146 H -0.18 0.61 0.35 -0.55 8.37 8.61 1aifB1 LEU 146 HA -0.03 0.35 0.79 -0.75 4.35 4.70 1aifB1 LEU 146 HB2 -0.19 -0.03 -0.01 -0.04 1.64 1.37 1aifB1 LEU 146 HB3 0.02 -0.06 0.01 -0.04 1.64 1.58 1aifB1 LEU 146 HG -0.13 0.03 -0.22 -0.04 1.64 1.28 1aifB1 LEU 146 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.79 1aifB1 LEU 146 HD23 -0.11 0.07 -0.35 -0.04 0.89 0.46 1aifB1 GLY 147 H 0.16 0.25 0.21 -0.55 8.43 8.50 1aifB1 GLY 147 HA2 0.50 0.03 0.65 -0.51 4.01 4.68 1aifB1 GLY 147 HA3 0.21 0.18 0.31 -0.51 4.01 4.20 1aifB1 CYS 148 H 0.26 0.40 0.20 -0.55 8.50 8.81 1aifB1 CYS 148 HA 0.09 0.33 0.97 -0.75 4.58 5.20 1aifB1 CYS 148 HB2 -0.19 -0.11 -0.01 -0.04 2.97 2.62 1aifB1 CYS 148 HB3 -0.14 0.02 -0.07 -0.04 2.97 2.74 1aifB1 LEU 149 H 0.09 0.42 0.17 -0.55 8.37 8.51 1aifB1 LEU 149 HA 0.10 0.10 0.80 -0.75 4.35 4.60 1aifB1 LEU 149 HB2 0.16 0.00 -0.04 -0.04 1.64 1.72 1aifB1 LEU 149 HB3 0.29 0.04 0.09 -0.04 1.64 2.01 1aifB1 LEU 149 HG 0.13 -0.01 -0.11 -0.04 1.64 1.60 1aifB1 LEU 149 HD13 0.16 0.01 -0.08 -0.04 0.93 0.98 1aifB1 LEU 149 HD23 0.14 0.00 -0.32 -0.04 0.89 0.67 1aifB1 VAL 150 H 0.04 0.81 0.28 -0.55 8.24 8.82 1aifB1 VAL 150 HA -0.16 0.23 0.93 -0.75 4.13 4.37 1aifB1 VAL 150 HB -0.13 -0.06 0.14 -0.04 2.12 2.03 1aifB1 VAL 150 HG13 -0.27 -0.01 -0.23 -0.04 0.97 0.41 1aifB1 VAL 150 HG23 -0.12 0.05 -0.14 -0.04 0.95 0.69 1aifB1 LYS 151 H -0.13 0.53 0.05 -0.55 8.42 8.32 1aifB1 LYS 151 HA 0.12 0.03 0.78 -0.75 4.32 4.50 1aifB1 LYS 151 HB2 0.14 0.08 0.06 -0.04 1.87 2.10 1aifB1 LYS 151 HB3 0.11 0.04 0.09 -0.04 1.79 2.00 1aifB1 LYS 151 HG2 0.11 0.00 -0.03 -0.04 1.46 1.50 1aifB1 LYS 151 HG3 0.14 -0.05 -0.09 -0.04 1.46 1.42 1aifB1 LYS 151 HD2 0.11 -0.04 -0.04 -0.04 1.69 1.68 1aifB1 LYS 151 HD3 0.24 0.02 -0.02 -0.04 1.68 1.88 1aifB1 LYS 151 HE2 0.12 0.05 -0.09 -0.04 2.99 3.03 1aifB1 LYS 151 HE3 0.08 -0.00 -0.07 -0.04 2.99 2.96 1aifB1 GLY 152 H 0.19 0.63 0.36 -0.55 8.43 9.07 1aifB1 GLY 152 HA2 0.09 -0.02 0.40 -0.51 4.01 3.97 1aifB1 GLY 152 HA3 0.08 0.04 0.28 -0.51 4.01 3.90 1aifB1 TYR 153 H 0.06 0.21 0.29 -0.55 8.29 8.29 1aifB1 TYR 153 HA -0.01 0.38 0.31 -0.75 4.56 4.49 1aifB1 TYR 153 HB2 -0.48 0.03 0.05 -0.04 3.06 2.62 1aifB1 TYR 153 HB3 -0.28 -0.08 -0.41 -0.04 2.98 2.17 1aifB1 TYR 153 HD2 0.01 0.03 -0.23 -0.04 7.15 6.91 1aifB1 TYR 153 HE2 -0.03 0.06 -0.34 -0.04 6.85 6.50 1aifB1 PHE 154 H 0.27 0.28 0.27 -0.55 8.34 8.61 1aifB1 PHE 154 HA -0.03 0.29 1.37 -0.75 4.62 5.50 1aifB1 PHE 154 HB2 0.03 0.10 -0.19 -0.04 3.15 3.05 1aifB1 PHE 154 HB3 0.07 -0.05 -0.00 -0.04 3.06 3.03 1aifB1 PHE 154 HD2 0.07 0.01 -0.33 -0.04 7.28 6.99 1aifB1 PHE 154 HE2 0.06 -0.06 -0.23 -0.04 7.38 7.12 1aifB1 PHE 154 HZ 0.07 -0.06 -0.14 -0.04 7.32 7.15 1aifB1 PRO 155 HA -0.67 0.03 0.67 -0.51 4.44 3.96 1aifB1 PRO 155 HB2 -0.15 0.04 -0.04 -0.04 2.28 2.08 1aifB1 PRO 155 HB3 -0.12 0.00 0.05 -0.04 2.02 1.90 1aifB1 PRO 155 HG2 -0.08 0.07 0.04 -0.04 2.03 2.02 1aifB1 PRO 155 HG3 -0.05 0.02 0.06 -0.04 2.03 2.02 1aifB1 PRO 155 HD2 0.25 0.02 0.28 -0.04 3.68 4.18 1aifB1 PRO 155 HD3 0.14 0.07 0.13 -0.04 3.65 3.94 1aifB1 GLU 156 H -0.35 0.02 0.04 -0.55 8.60 7.77 1aifB1 GLU 156 HA -0.47 0.13 0.26 -0.75 4.29 3.46 1aifB1 GLU 156 HB2 -0.37 0.01 0.02 -0.04 2.09 1.71 1aifB1 GLU 156 HB3 -0.18 -0.04 -0.01 -0.04 1.99 1.73 1aifB1 GLU 156 HG2 -0.13 -0.02 -0.07 -0.04 2.34 2.07 1aifB1 GLU 156 HG3 -0.12 -0.03 -0.31 -0.04 2.34 1.84 1aifB1 PRO 157 HA -0.04 0.02 0.54 -0.51 4.44 4.45 1aifB1 PRO 157 HB2 -0.08 0.01 -0.02 -0.04 2.28 2.15 1aifB1 PRO 157 HB3 -0.05 0.01 0.05 -0.04 2.02 2.00 1aifB1 PRO 157 HG2 -0.08 0.04 -0.00 -0.04 2.03 1.95 1aifB1 PRO 157 HG3 -0.06 -0.04 0.05 -0.04 2.03 1.94 1aifB1 PRO 157 HD2 -0.12 0.09 -0.25 -0.04 3.68 3.35 1aifB1 PRO 157 HD3 -0.13 -0.01 0.00 -0.04 3.65 3.48 1aifB1 VAL 158 H -0.01 0.21 0.27 -0.55 8.24 8.15 1aifB1 VAL 158 HA 0.01 0.15 0.65 -0.75 4.13 4.18 1aifB1 VAL 158 HB 0.05 0.14 -0.26 -0.04 2.12 2.01 1aifB1 VAL 158 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1aifB1 VAL 158 HG23 -0.26 -0.02 -0.05 -0.04 0.95 0.58 1aifB1 THR 159 H -0.07 0.58 0.28 -0.55 8.28 8.53 1aifB1 THR 159 HA -0.05 0.09 0.55 -0.75 4.39 4.23 1aifB1 THR 159 HB -0.03 0.06 0.10 -0.04 4.32 4.40 1aifB1 THR 159 HG23 -0.04 0.04 -0.39 -0.04 1.22 0.79 1aifB1 VAL 160 H -0.07 0.22 0.06 -0.55 8.24 7.91 1aifB1 VAL 160 HA -0.18 0.19 1.03 -0.75 4.13 4.41 1aifB1 VAL 160 HB -0.12 -0.05 0.08 -0.04 2.12 2.00 1aifB1 VAL 160 HG13 -0.42 0.02 -0.24 -0.04 0.97 0.28 1aifB1 VAL 160 HG23 -0.16 -0.01 -0.23 -0.04 0.95 0.51 1aifB1 THR 161 H -0.17 0.33 0.14 -0.55 8.28 8.03 1aifB1 THR 161 HA -0.01 0.17 0.62 -0.75 4.39 4.42 1aifB1 THR 161 HB 0.01 -0.23 -0.07 -0.04 4.32 4.00 1aifB1 THR 161 HG23 -0.02 0.03 -0.12 -0.04 1.22 1.07 1aifB1 TRP 162 H 0.21 0.26 0.07 -0.55 7.97 7.96 1aifB1 TRP 162 HA -0.02 0.10 0.85 -0.75 4.62 4.80 1aifB1 TRP 162 HB2 -0.02 0.13 0.11 -0.04 3.23 3.42 1aifB1 TRP 162 HB3 -0.01 0.02 -0.04 -0.04 3.23 3.16 1aifB1 TRP 162 HD1 -0.04 0.02 -0.18 -0.04 7.22 6.98 1aifB1 TRP 162 HE1 -0.05 -0.10 -0.15 -0.04 10.20 9.85 1aifB1 TRP 162 HE3 -0.01 -0.00 -0.24 -0.04 7.59 7.29 1aifB1 TRP 162 HZ2 -0.02 -0.03 -0.28 -0.04 7.44 7.07 1aifB1 TRP 162 HZ3 -0.01 -0.01 -0.28 -0.04 7.13 6.79 1aifB1 TRP 162 HH2 -0.01 -0.01 -0.36 -0.04 7.19 6.77 1aifB1 ASN 163 H 0.13 0.66 0.31 -0.55 8.53 9.08 1aifB1 ASN 163 HA 0.07 0.10 0.47 -0.75 4.76 4.65 1aifB1 ASN 163 HB2 0.14 -0.10 0.03 -0.04 2.88 2.91 1aifB1 ASN 163 HB3 0.12 0.03 -0.08 -0.04 2.79 2.82 1aifB1 ASN 163 HD21 0.04 0.04 -0.02 -0.04 7.03 7.05 1aifB1 ASN 163 HD22 0.05 -0.00 0.08 -0.04 7.74 7.83 1aifB1 SER 164 H 0.01 0.11 0.01 -0.55 8.46 8.04 1aifB1 SER 164 HA -0.00 0.02 0.27 -0.75 4.49 4.02 1aifB1 SER 164 HB2 0.02 0.08 -0.04 -0.04 3.95 3.97 1aifB1 SER 164 HB3 0.00 0.05 0.10 -0.04 3.93 4.04 1aifB1 GLY 165 H 0.04 -0.10 -0.69 -0.55 8.43 7.13 1aifB1 GLY 165 HA2 0.06 -0.09 0.23 -0.51 4.01 3.70 1aifB1 GLY 165 HA3 0.02 0.00 0.19 -0.51 4.01 3.71 1aifB1 SER 166 H 0.05 0.84 -0.22 -0.55 8.46 8.58 1aifB1 SER 166 HA 0.02 0.07 0.50 -0.75 4.49 4.33 1aifB1 SER 166 HB2 0.02 -0.08 0.00 -0.04 3.95 3.85 1aifB1 SER 166 HB3 0.03 0.06 0.03 -0.04 3.93 4.01 1aifB1 LEU 167 H 0.07 0.33 -0.02 -0.55 8.37 8.20 1aifB1 LEU 167 HA 0.01 0.09 0.82 -0.75 4.35 4.52 1aifB1 LEU 167 HB2 0.03 -0.01 0.05 -0.04 1.64 1.67 1aifB1 LEU 167 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.53 1aifB1 LEU 167 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 1aifB1 LEU 167 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 1aifB1 LEU 167 HD23 0.02 0.07 -0.23 -0.04 0.89 0.71 1aifB1 SER 168 H -0.00 0.14 0.04 -0.55 8.46 8.10 1aifB1 SER 168 HA 0.02 0.15 0.73 -0.75 4.49 4.63 1aifB1 SER 168 HB2 -0.02 -0.01 -0.00 -0.04 3.95 3.88 1aifB1 SER 168 HB3 0.00 0.08 0.01 -0.04 3.93 3.99 1aifB1 SER 169 H -0.02 0.01 0.05 -0.55 8.46 7.95 1aifB1 SER 169 HA -0.04 0.01 0.30 -0.75 4.49 4.00 1aifB1 SER 169 HB2 -0.04 0.02 0.15 -0.04 3.95 4.04 1aifB1 SER 169 HB3 -0.03 0.07 0.10 -0.04 3.93 4.03 1aifB1 GLY 170 H -0.06 0.12 0.32 -0.55 8.43 8.26 1aifB1 GLY 170 HA2 0.04 0.00 0.37 -0.51 4.01 3.91 1aifB1 GLY 170 HA3 -0.01 0.15 0.78 -0.51 4.01 4.42 1aifB1 VAL 171 H -0.08 0.61 0.25 -0.55 8.24 8.46 1aifB1 VAL 171 HA -0.17 0.11 0.55 -0.75 4.13 3.86 1aifB1 VAL 171 HB -0.06 0.05 0.07 -0.04 2.12 2.14 1aifB1 VAL 171 HG13 -0.02 0.03 0.11 -0.04 0.97 1.05 1aifB1 VAL 171 HG23 0.24 -0.05 -0.07 -0.04 0.95 1.03 1aifB1 HIS 172 H 0.03 0.12 0.10 -0.55 8.41 8.12 1aifB1 HIS 172 HA -0.14 0.11 0.53 -0.75 4.63 4.38 1aifB1 HIS 172 HB2 -0.28 0.01 0.19 -0.04 3.26 3.15 1aifB1 HIS 172 HB3 -0.40 0.01 0.07 -0.04 3.20 2.84 1aifB1 HIS 172 HD2 0.01 -0.03 0.02 -0.04 6.97 6.92 1aifB1 HIS 172 HE1 -0.05 -0.08 -0.03 -0.04 7.75 7.55 1aifB1 THR 173 H -0.07 0.12 0.05 -0.55 8.28 7.83 1aifB1 THR 173 HA -0.10 0.08 0.82 -0.75 4.39 4.44 1aifB1 THR 173 HB -0.00 0.01 0.07 -0.04 4.32 4.35 1aifB1 THR 173 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 1aifB1 PHE 174 H 0.09 0.20 0.12 -0.55 8.34 8.20 1aifB1 PHE 174 HA 0.07 0.20 0.89 -0.75 4.62 5.03 1aifB1 PHE 174 HB2 0.07 -0.07 0.13 -0.04 3.15 3.24 1aifB1 PHE 174 HB3 0.06 0.09 0.01 -0.04 3.06 3.18 1aifB1 PHE 174 HD2 0.08 0.06 0.04 -0.04 7.28 7.42 1aifB1 PHE 174 HE2 0.07 -0.03 -0.10 -0.04 7.38 7.28 1aifB1 PHE 174 HZ 0.01 -0.04 -0.08 -0.04 7.32 7.17 1aifB1 PRO 175 HA 0.11 -0.02 0.48 -0.51 4.44 4.49 1aifB1 PRO 175 HB2 0.09 0.04 0.15 -0.04 2.28 2.52 1aifB1 PRO 175 HB3 0.08 0.02 0.10 -0.04 2.02 2.18 1aifB1 PRO 175 HG2 0.10 0.03 0.09 -0.04 2.03 2.20 1aifB1 PRO 175 HG3 0.09 0.02 0.05 -0.04 2.03 2.16 1aifB1 PRO 175 HD2 0.24 0.10 0.22 -0.04 3.68 4.21 1aifB1 PRO 175 HD3 0.20 0.18 0.11 -0.04 3.65 4.10 1aifB1 ALA 176 H 0.11 0.03 0.19 -0.55 8.40 8.19 1aifB1 ALA 176 HA 0.17 0.09 0.45 -0.75 4.34 4.30 1aifB1 ALA 176 HB3 0.20 -0.02 0.07 -0.04 1.41 1.62 1aifB1 VAL 177 H 0.20 0.27 0.31 -0.55 8.24 8.47 1aifB1 VAL 177 HA 0.11 0.20 0.90 -0.75 4.13 4.58 1aifB1 VAL 177 HB 0.03 -0.05 -0.07 -0.04 2.12 1.99 1aifB1 VAL 177 HG13 0.03 0.01 0.04 -0.04 0.97 1.02 1aifB1 VAL 177 HG23 0.08 0.07 0.05 -0.04 0.95 1.11 1aifB1 LEU 178 H -0.02 0.28 0.08 -0.55 8.37 8.17 1aifB1 LEU 178 HA -0.34 0.48 0.93 -0.75 4.35 4.67 1aifB1 LEU 178 HB2 -0.27 0.02 -0.42 -0.04 1.64 0.93 1aifB1 LEU 178 HB3 -0.13 -0.04 0.07 -0.04 1.64 1.50 1aifB1 LEU 178 HG -1.07 0.07 -0.16 -0.04 1.64 0.45 1aifB1 LEU 178 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.80 1aifB1 LEU 178 HD23 -0.17 -0.02 -0.12 -0.04 0.89 0.54 1aifB1 GLN 179 H -0.12 0.53 0.06 -0.55 8.47 8.40 1aifB1 GLN 179 HA -0.06 0.04 0.49 -0.75 4.36 4.07 1aifB1 GLN 179 HB2 -0.03 0.02 0.18 -0.04 2.15 2.28 1aifB1 GLN 179 HB3 -0.03 -0.03 -0.01 -0.04 2.02 1.91 1aifB1 GLN 179 HG2 -0.03 0.03 -0.12 -0.04 2.40 2.23 1aifB1 GLN 179 HG3 -0.02 -0.01 0.00 -0.04 2.39 2.32 1aifB1 GLN 179 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 1aifB1 GLN 179 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 1aifB1 SER 180 H -0.08 0.07 0.04 -0.55 8.46 7.94 1aifB1 SER 180 HA -0.07 -0.01 0.32 -0.75 4.49 3.97 1aifB1 SER 180 HB2 -0.05 -0.06 -0.13 -0.04 3.95 3.68 1aifB1 SER 180 HB3 -0.05 0.39 0.44 -0.04 3.93 4.67 1aifB1 ASP 181 H -0.12 0.02 0.06 -0.55 8.40 7.80 1aifB1 ASP 181 HA -0.18 -0.01 0.27 -0.75 4.63 3.96 1aifB1 ASP 181 HB2 -0.22 0.10 -0.10 -0.04 2.71 2.45 1aifB1 ASP 181 HB3 -0.50 0.00 0.14 -0.04 2.70 2.31 1aifB1 LEU 182 H -0.26 0.03 -0.35 -0.55 8.37 7.25 1aifB1 LEU 182 HA 0.05 0.18 0.54 -0.75 4.35 4.38 1aifB1 LEU 182 HB2 -0.06 0.21 -0.20 -0.04 1.64 1.55 1aifB1 LEU 182 HB3 -0.06 -0.01 -0.09 -0.04 1.64 1.43 1aifB1 LEU 182 HG 0.03 -0.03 0.08 -0.04 1.64 1.68 1aifB1 LEU 182 HD13 0.06 0.04 -0.10 -0.04 0.93 0.89 1aifB1 LEU 182 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1aifB1 TYR 183 H -0.03 0.41 0.33 -0.55 8.29 8.45 1aifB1 TYR 183 HA -0.03 0.35 1.26 -0.75 4.56 5.39 1aifB1 TYR 183 HB2 -0.94 -0.02 -0.05 -0.04 3.06 2.00 1aifB1 TYR 183 HB3 -0.02 -0.07 0.08 -0.04 2.98 2.93 1aifB1 TYR 183 HD2 -0.21 0.16 -0.06 -0.04 7.15 6.99 1aifB1 TYR 183 HE2 -0.16 0.06 -0.13 -0.04 6.85 6.58 1aifB1 THR 184 H 0.23 0.37 0.26 -0.55 8.28 8.59 1aifB1 THR 184 HA 0.24 0.52 1.06 -0.75 4.39 5.46 1aifB1 THR 184 HB 0.11 -0.01 -0.15 -0.04 4.32 4.23 1aifB1 THR 184 HG23 0.08 -0.01 -0.04 -0.04 1.22 1.21 1aifB1 LEU 185 H 0.15 0.67 0.36 -0.55 8.37 8.99 1aifB1 LEU 185 HA 0.16 0.14 0.65 -0.75 4.35 4.54 1aifB1 LEU 185 HB2 0.17 0.06 0.06 -0.04 1.64 1.90 1aifB1 LEU 185 HB3 0.22 -0.06 -0.22 -0.04 1.64 1.54 1aifB1 LEU 185 HG 0.11 0.06 -0.09 -0.04 1.64 1.67 1aifB1 LEU 185 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.93 1aifB1 LEU 185 HD23 -0.04 -0.02 -0.31 -0.04 0.89 0.48 1aifB1 SER 186 H 0.25 0.31 0.22 -0.55 8.46 8.70 1aifB1 SER 186 HA 0.09 0.09 0.91 -0.75 4.49 4.82 1aifB1 SER 186 HB2 0.16 0.37 0.26 -0.04 3.95 4.70 1aifB1 SER 186 HB3 0.14 -0.18 -0.08 -0.04 3.93 3.77 1aifB1 SER 187 H 0.14 0.25 0.34 -0.55 8.46 8.65 1aifB1 SER 187 HA -0.11 0.41 1.16 -0.75 4.49 5.20 1aifB1 SER 187 HB2 0.07 -0.05 -0.05 -0.04 3.95 3.88 1aifB1 SER 187 HB3 0.37 -0.04 0.01 -0.04 3.93 4.23 1aifB1 SER 188 H 0.14 0.08 0.16 -0.55 8.46 8.29 1aifB1 SER 188 HA 0.07 0.04 0.61 -0.75 4.49 4.46 1aifB1 SER 188 HB2 0.00 0.05 0.09 -0.04 3.95 4.06 1aifB1 SER 188 HB3 -0.02 -0.01 -0.34 -0.04 3.93 3.51 1aifB1 VAL 189 H -0.56 0.51 0.29 -0.55 8.24 7.93 1aifB1 VAL 189 HA -0.38 0.40 0.61 -0.75 4.13 4.01 1aifB1 VAL 189 HB -1.55 -0.07 -0.16 -0.04 2.12 0.30 1aifB1 VAL 189 HG13 -0.98 -0.02 -0.02 -0.04 0.97 -0.10 1aifB1 VAL 189 HG23 -0.38 0.00 -0.36 -0.04 0.95 0.17 1aifB1 THR 190 H -0.16 0.37 0.16 -0.55 8.28 8.10 1aifB1 THR 190 HA -0.15 0.44 1.23 -0.75 4.39 5.15 1aifB1 THR 190 HB -0.08 0.02 0.03 -0.04 4.32 4.25 1aifB1 THR 190 HG23 -0.11 -0.02 -0.21 -0.04 1.22 0.83 1aifB1 VAL 191 H -0.13 0.22 0.04 -0.55 8.24 7.83 1aifB1 VAL 191 HA -0.08 0.13 0.46 -0.75 4.13 3.89 1aifB1 VAL 191 HB -0.04 0.01 0.17 -0.04 2.12 2.21 1aifB1 VAL 191 HG13 -0.13 -0.00 -0.11 -0.04 0.97 0.69 1aifB1 VAL 191 HG23 -0.04 0.04 -0.02 -0.04 0.95 0.88 1aifB1 PRO 192 HA -0.00 0.22 1.04 -0.51 4.44 5.18 1aifB1 PRO 192 HB2 0.02 -0.04 0.01 -0.04 2.28 2.22 1aifB1 PRO 192 HB3 0.00 0.04 0.08 -0.04 2.02 2.11 1aifB1 PRO 192 HG2 0.02 0.10 0.11 -0.04 2.03 2.23 1aifB1 PRO 192 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1aifB1 PRO 192 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 1aifB1 PRO 192 HD3 -0.02 0.13 0.09 -0.04 3.65 3.81 1aifB1 SER 193 H 0.02 0.27 0.11 -0.55 8.46 8.32 1aifB1 SER 193 HA 0.06 0.03 -0.44 -0.75 4.49 3.39 1aifB1 SER 193 HB2 0.05 -0.07 -0.25 -0.04 3.95 3.64 1aifB1 SER 193 HB3 0.05 -0.09 -0.19 -0.04 3.93 3.66 1aifB1 THR 194 H 0.06 -0.01 -0.44 -0.55 8.28 7.34 1aifB1 THR 194 HA 0.10 0.04 0.68 -0.75 4.39 4.46 1aifB1 THR 194 HB 0.02 -0.01 0.03 -0.04 4.32 4.33 1aifB1 THR 194 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 1aifB1 TRP 195 H 0.58 0.15 0.03 -0.55 7.97 8.18 1aifB1 TRP 195 HA -0.01 0.00 0.43 -0.75 4.62 4.29 1aifB1 TRP 195 HB2 -0.00 -0.01 0.07 -0.04 3.23 3.24 1aifB1 TRP 195 HB3 -0.00 -0.04 0.07 -0.04 3.23 3.22 1aifB1 TRP 195 HD1 -0.01 0.13 0.08 -0.04 7.22 7.37 1aifB1 TRP 195 HE1 -0.01 0.09 0.06 -0.04 10.20 10.31 1aifB1 TRP 195 HE3 0.00 -0.01 0.00 -0.04 7.59 7.55 1aifB1 TRP 195 HZ2 -0.00 0.02 0.03 -0.04 7.44 7.45 1aifB1 TRP 195 HZ3 0.00 -0.01 -0.04 -0.04 7.13 7.04 1aifB1 TRP 195 HH2 0.00 0.13 -0.06 -0.04 7.19 7.22 1aifB1 ARG 196 H 0.14 0.01 0.08 -0.55 8.46 8.13 1aifB1 ARG 196 HA 0.07 0.25 0.58 -0.75 4.34 4.49 1aifB1 ARG 196 HB2 0.06 -0.08 0.01 -0.04 1.90 1.84 1aifB1 ARG 196 HB3 0.04 0.03 0.03 -0.04 1.80 1.86 1aifB1 ARG 196 HG2 0.04 -0.05 -0.10 -0.04 1.67 1.53 1aifB1 ARG 196 HG3 0.06 0.45 -0.02 -0.04 1.67 2.12 1aifB1 ARG 196 HD2 0.02 -0.04 0.02 -0.04 3.22 3.18 1aifB1 ARG 196 HD3 0.02 -0.04 0.03 -0.04 3.22 3.18 1aifB1 PRO 197 HA 0.05 0.14 0.64 -0.51 4.44 4.76 1aifB1 PRO 197 HB2 0.03 0.00 0.15 -0.04 2.28 2.43 1aifB1 PRO 197 HB3 0.02 0.07 0.14 -0.04 2.02 2.21 1aifB1 PRO 197 HG2 0.03 -0.03 0.11 -0.04 2.03 2.10 1aifB1 PRO 197 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 1aifB1 PRO 197 HD2 0.03 0.10 0.11 -0.04 3.68 3.88 1aifB1 PRO 197 HD3 0.03 0.16 0.03 -0.04 3.65 3.83 1aifB1 SER 198 H 0.08 0.63 -0.30 -0.55 8.46 8.33 1aifB1 SER 198 HA 0.06 -0.03 0.19 -0.75 4.49 3.96 1aifB1 SER 198 HB2 0.08 0.14 0.02 -0.04 3.95 4.15 1aifB1 SER 198 HB3 0.07 -0.02 0.02 -0.04 3.93 3.96 1aifB1 GLU 199 H 0.05 -0.10 -1.24 -0.55 8.60 6.76 1aifB1 GLU 199 HA 0.04 0.02 0.11 -0.75 4.29 3.71 1aifB1 GLU 199 HB2 0.03 0.07 -0.12 -0.04 2.09 2.03 1aifB1 GLU 199 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 1aifB1 GLU 199 HG2 0.03 0.03 -0.02 -0.04 2.34 2.34 1aifB1 GLU 199 HG3 0.04 -0.28 -0.09 -0.04 2.34 1.96 1aifB1 THR 200 H 0.04 0.28 -0.48 -0.55 8.28 7.57 1aifB1 THR 200 HA 0.04 0.10 0.84 -0.75 4.39 4.61 1aifB1 THR 200 HB 0.04 -0.05 0.13 -0.04 4.32 4.41 1aifB1 THR 200 HG23 0.03 -0.02 0.05 -0.04 1.22 1.24 1aifB1 VAL 201 H 0.06 0.37 0.19 -0.55 8.24 8.31 1aifB1 VAL 201 HA 0.11 -0.11 0.05 -0.75 4.13 3.42 1aifB1 VAL 201 HB 0.08 0.03 0.16 -0.04 2.12 2.34 1aifB1 VAL 201 HG13 0.20 -0.03 -0.28 -0.04 0.97 0.82 1aifB1 VAL 201 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 1aifB1 THR 202 H 0.15 0.08 0.12 -0.55 8.28 8.08 1aifB1 THR 202 HA 0.07 0.38 0.78 -0.75 4.39 4.86 1aifB1 THR 202 HB 0.02 -0.20 -0.00 -0.04 4.32 4.09 1aifB1 THR 202 HG23 0.02 0.06 0.08 -0.04 1.22 1.34 1aifB1 CYS 203 H -0.05 0.19 -0.08 -0.55 8.50 8.01 1aifB1 CYS 203 HA -0.49 0.05 0.76 -0.75 4.58 4.14 1aifB1 CYS 203 HB2 -2.07 0.02 -0.10 -0.04 2.97 0.78 1aifB1 CYS 203 HB3 -0.32 -0.03 -0.01 -0.04 2.97 2.57 1aifB1 ASN 204 H -0.21 0.04 0.09 -0.55 8.53 7.91 1aifB1 ASN 204 HA -0.14 0.09 0.46 -0.75 4.76 4.43 1aifB1 ASN 204 HB2 -0.10 -0.03 -0.12 -0.04 2.88 2.59 1aifB1 ASN 204 HB3 -0.07 0.14 0.06 -0.04 2.79 2.87 1aifB1 ASN 204 HD21 -0.00 -0.19 0.15 -0.04 7.03 6.95 1aifB1 ASN 204 HD22 -0.03 0.22 0.03 -0.04 7.74 7.92 1aifB1 VAL 205 H -0.12 0.40 0.05 -0.55 8.24 8.02 1aifB1 VAL 205 HA -0.16 0.20 1.15 -0.75 4.13 4.56 1aifB1 VAL 205 HB -0.17 -0.06 -0.13 -0.04 2.12 1.71 1aifB1 VAL 205 HG13 -0.16 -0.02 -0.33 -0.04 0.97 0.41 1aifB1 VAL 205 HG23 -0.24 0.04 -0.19 -0.04 0.95 0.52 1aifB1 ALA 206 H -0.10 0.99 0.39 -0.55 8.40 9.13 1aifB1 ALA 206 HA -0.04 0.17 0.88 -0.75 4.34 4.59 1aifB1 ALA 206 HB3 -0.05 -0.01 -0.03 -0.04 1.41 1.28 1aifB1 HIS 207 H 0.03 0.37 0.02 -0.55 8.41 8.28 1aifB1 HIS 207 HA -0.07 0.23 0.76 -0.75 4.63 4.79 1aifB1 HIS 207 HB2 -0.14 0.02 -0.19 -0.04 3.26 2.91 1aifB1 HIS 207 HB3 -0.07 -0.08 0.10 -0.04 3.20 3.11 1aifB1 HIS 207 HD2 -0.01 0.17 0.02 -0.04 6.97 7.11 1aifB1 HIS 207 HE1 0.09 0.01 0.04 -0.04 7.75 7.84 1aifB1 PRO 208 HA -0.09 0.05 0.28 -0.51 4.44 4.17 1aifB1 PRO 208 HB2 -0.13 0.03 -0.10 -0.04 2.28 2.05 1aifB1 PRO 208 HB3 -0.10 0.01 0.04 -0.04 2.02 1.93 1aifB1 PRO 208 HG2 -0.39 -0.01 -0.07 -0.04 2.03 1.52 1aifB1 PRO 208 HG3 -0.16 0.04 -0.06 -0.04 2.03 1.80 1aifB1 PRO 208 HD2 -0.23 0.29 0.11 -0.04 3.68 3.81 1aifB1 PRO 208 HD3 -0.10 0.09 -0.02 -0.04 3.65 3.57 1aifB1 ALA 209 H -0.62 0.18 -0.36 -0.55 8.40 7.05 1aifB1 ALA 209 HA -0.07 0.14 0.87 -0.75 4.34 4.53 1aifB1 ALA 209 HB3 -0.06 0.00 0.16 -0.04 1.41 1.47 1aifB1 SER 210 H -0.04 0.33 -0.72 -0.55 8.46 7.49 1aifB1 SER 210 HA 0.00 0.02 0.22 -0.75 4.49 3.97 1aifB1 SER 210 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 1aifB1 SER 210 HB3 0.02 -0.07 -0.33 -0.04 3.93 3.51 1aifB1 SER 211 H 0.07 0.66 0.14 -0.55 8.46 8.78 1aifB1 SER 211 HA 0.02 0.26 0.90 -0.75 4.49 4.92 1aifB1 SER 211 HB2 0.11 0.06 0.05 -0.04 3.95 4.14 1aifB1 SER 211 HB3 0.03 -0.08 0.08 -0.04 3.93 3.92 1aifB1 THR 212 H -0.02 0.18 -0.00 -0.55 8.28 7.89 1aifB1 THR 212 HA -0.04 0.20 0.43 -0.75 4.39 4.23 1aifB1 THR 212 HB -0.02 -0.05 0.23 -0.04 4.32 4.44 1aifB1 THR 212 HG23 -0.04 0.02 0.04 -0.04 1.22 1.20 1aifB1 LYS 213 H -0.08 0.13 0.14 -0.55 8.42 8.06 1aifB1 LYS 213 HA -0.05 0.17 0.76 -0.75 4.32 4.44 1aifB1 LYS 213 HB2 -0.10 -0.01 0.14 -0.04 1.87 1.86 1aifB1 LYS 213 HB3 -0.11 -0.00 0.12 -0.04 1.79 1.75 1aifB1 LYS 213 HG2 -0.09 0.02 0.13 -0.04 1.46 1.47 1aifB1 LYS 213 HG3 -0.06 0.03 0.24 -0.04 1.46 1.64 1aifB1 LYS 213 HD2 -0.04 0.02 0.08 -0.04 1.69 1.71 1aifB1 LYS 213 HD3 -0.05 -0.01 0.06 -0.04 1.68 1.64 1aifB1 LYS 213 HE2 -0.09 -0.06 0.07 -0.04 2.99 2.86 1aifB1 LYS 213 HE3 -0.12 -0.15 0.11 -0.04 2.99 2.79 1aifB1 VAL 214 H -0.07 0.46 0.30 -0.55 8.24 8.38 1aifB1 VAL 214 HA -0.09 -0.00 0.49 -0.75 4.13 3.77 1aifB1 VAL 214 HB -0.04 0.00 -0.46 -0.04 2.12 1.58 1aifB1 VAL 214 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 1aifB1 VAL 214 HG23 -0.04 0.06 0.08 -0.04 0.95 1.00 1aifB1 ASP 215 H -0.05 0.10 0.04 -0.55 8.40 7.94 1aifB1 ASP 215 HA -0.01 0.12 0.13 -0.75 4.63 4.11 1aifB1 ASP 215 HB2 -0.08 0.06 -0.23 -0.04 2.71 2.42 1aifB1 ASP 215 HB3 -0.01 -0.07 0.15 -0.04 2.70 2.73 1aifB1 LYS 216 H 0.03 0.31 0.26 -0.55 8.42 8.46 1aifB1 LYS 216 HA 0.06 0.31 0.81 -0.75 4.32 4.74 1aifB1 LYS 216 HB2 0.04 0.10 -0.10 -0.04 1.87 1.87 1aifB1 LYS 216 HB3 0.03 0.04 -0.27 -0.04 1.79 1.55 1aifB1 LYS 216 HG2 0.03 -0.04 -0.03 -0.04 1.46 1.38 1aifB1 LYS 216 HG3 0.04 -0.04 0.00 -0.04 1.46 1.42 1aifB1 LYS 216 HD2 0.03 -0.01 -0.07 -0.04 1.69 1.60 1aifB1 LYS 216 HD3 0.03 0.03 -0.18 -0.04 1.68 1.52 1aifB1 LYS 216 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.90 1aifB1 LYS 216 HE3 0.03 0.05 -0.09 -0.04 2.99 2.93 1aifB1 LYS 217 H 0.07 0.26 0.11 -0.55 8.42 8.30 1aifB1 LYS 217 HA 0.06 0.11 0.92 -0.75 4.32 4.66 1aifB1 LYS 217 HB2 0.07 0.04 0.04 -0.04 1.87 1.98 1aifB1 LYS 217 HB3 0.05 -0.09 0.11 -0.04 1.79 1.82 1aifB1 LYS 217 HG2 0.13 0.13 -0.16 -0.04 1.46 1.52 1aifB1 LYS 217 HG3 0.10 0.01 -0.08 -0.04 1.46 1.45 1aifB1 LYS 217 HD2 0.11 -0.06 -0.12 -0.04 1.69 1.57 1aifB1 LYS 217 HD3 0.10 0.22 -0.30 -0.04 1.68 1.66 1aifB1 LYS 217 HE2 0.25 -0.03 -0.23 -0.04 2.99 2.95 1aifB1 LYS 217 HE3 0.37 0.00 -0.14 -0.04 2.99 3.18 1aifB1 ILE 218 H 0.04 0.00 0.09 -0.55 8.25 7.84 1aifB1 ILE 218 HA 0.05 0.20 0.36 -0.75 4.18 4.03 1aifB1 ILE 218 HB 0.04 0.02 0.05 -0.04 1.89 1.96 1aifB1 ILE 218 HG12 0.05 0.01 0.05 -0.04 1.49 1.56 1aifB1 ILE 218 HG13 0.04 0.03 0.03 -0.04 1.21 1.27 1aifB1 ILE 218 HG23 0.04 -0.00 0.06 -0.04 0.93 0.99 1aifB1 ILE 218 HD13 0.03 0.01 0.02 -0.04 0.88 0.90